Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5932. 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 07-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Computation TS\Excercise_3\Ex_3_exo_TS_opt_2.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 2.99897 0.2857 -0.61131 C 2.11705 1.2037 -0.15133 C 0.88173 0.81234 0.52024 C 0.59366 -0.61432 0.65593 C 1.57919 -1.55472 0.12279 C 2.72089 -1.12899 -0.46624 H 0.05403 2.79665 0.59028 H 3.92816 0.5743 -1.09729 H 2.30442 2.27286 -0.25747 C -0.04784 1.75455 0.86951 C -0.60787 -1.06369 1.13125 H 1.36117 -2.61568 0.23787 H 3.4622 -1.83108 -0.84804 H -1.24014 -0.48526 1.7949 O -1.46821 1.194 -0.52629 S -1.98763 -0.15753 -0.61091 O -3.2511 -0.67108 -0.19596 H -0.86605 1.57297 1.55703 H -0.86175 -2.11507 1.15026 Add virtual bond connecting atoms O15 and C10 Dist= 3.91D+00. Add virtual bond connecting atoms O15 and H18 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3535 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.449 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0876 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4595 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4618 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3689 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4628 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.368 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3534 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0892 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(10,15) 2.0688 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.084 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0839 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0818 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4504 calculate D2E/DX2 analytically ! ! R19 R(15,18) 2.2015 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4256 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2037 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.9075 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.8887 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.7348 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3222 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.94 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.1131 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.504 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.9485 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.4403 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.7301 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4765 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6508 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9248 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.415 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8347 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.5958 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.5695 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.1627 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 96.1755 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 123.9923 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 98.6995 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 113.2945 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 123.3525 calculate D2E/DX2 analytically ! ! A25 A(4,11,19) 122.1052 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 111.7782 calculate D2E/DX2 analytically ! ! A27 A(10,15,16) 122.5296 calculate D2E/DX2 analytically ! ! A28 A(16,15,18) 108.2756 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 129.5021 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1142 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.5426 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.9581 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.3852 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2831 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7448 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.6476 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3245 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.6672 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -174.1746 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 178.9621 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.4547 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8605 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -172.3452 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 173.3331 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.1273 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 5.3522 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 109.6969 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -165.5618 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -166.9408 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -62.5961 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 22.1452 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.4683 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.366 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 173.7635 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -7.3388 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -26.0649 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) 174.3288 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 160.9327 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) 1.3263 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.0747 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.9543 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.923 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.106 calculate D2E/DX2 analytically ! ! D35 D(3,10,15,16) 55.8177 calculate D2E/DX2 analytically ! ! D36 D(7,10,15,16) 179.7505 calculate D2E/DX2 analytically ! ! D37 D(10,15,16,17) 104.9348 calculate D2E/DX2 analytically ! ! D38 D(18,15,16,17) 76.5439 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 2.998967 0.285703 -0.611313 2 6 0 2.117048 1.203699 -0.151326 3 6 0 0.881728 0.812342 0.520238 4 6 0 0.593660 -0.614322 0.655933 5 6 0 1.579189 -1.554716 0.122791 6 6 0 2.720886 -1.128993 -0.466243 7 1 0 0.054027 2.796653 0.590280 8 1 0 3.928159 0.574302 -1.097291 9 1 0 2.304422 2.272858 -0.257467 10 6 0 -0.047840 1.754554 0.869514 11 6 0 -0.607872 -1.063685 1.131254 12 1 0 1.361169 -2.615676 0.237874 13 1 0 3.462202 -1.831075 -0.848044 14 1 0 -1.240142 -0.485257 1.794904 15 8 0 -1.468214 1.193995 -0.526291 16 16 0 -1.987633 -0.157534 -0.610914 17 8 0 -3.251097 -0.671078 -0.195962 18 1 0 -0.866054 1.572974 1.557034 19 1 0 -0.861753 -2.115072 1.150262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353546 0.000000 3 C 2.457734 1.459512 0.000000 4 C 2.863819 2.505510 1.461768 0.000000 5 C 2.437585 2.823701 2.499476 1.462822 0.000000 6 C 1.449048 2.430071 2.850338 2.459523 1.353393 7 H 4.052329 2.709896 2.151159 3.454022 4.634553 8 H 1.087594 2.138016 3.457428 3.950380 3.396907 9 H 2.134569 1.090631 2.182198 3.478048 3.914190 10 C 3.692344 2.456073 1.368888 2.463476 3.762458 11 C 4.226899 3.769779 2.472191 1.368041 2.457915 12 H 3.438241 3.912858 3.472881 2.183864 1.089226 13 H 2.179765 3.391859 3.939378 3.459909 2.136500 14 H 4.935008 4.232152 2.794793 2.162578 3.447946 15 O 4.559378 3.604830 2.600598 2.986468 4.154923 16 S 5.006260 4.348860 3.233171 2.911465 3.900341 17 O 6.336501 5.686278 4.449013 3.938414 4.920781 18 H 4.614887 3.457420 2.169850 2.779750 4.221222 19 H 4.875656 4.645603 3.465027 2.148218 2.707008 6 7 8 9 10 6 C 0.000000 7 H 4.862003 0.000000 8 H 2.181042 4.774478 0.000000 9 H 3.433602 2.461161 2.495379 0.000000 10 C 4.214847 1.083660 4.590194 2.659297 0.000000 11 C 3.692816 3.953855 5.312720 4.641392 2.885241 12 H 2.134207 5.579078 4.306746 5.003284 4.634996 13 H 1.090064 5.924551 2.462738 4.304823 5.303502 14 H 4.606183 3.727858 6.016543 4.937951 2.700867 15 O 4.790453 2.476381 5.461767 3.933064 2.068806 16 S 4.809866 3.786616 5.980697 4.945045 3.100088 17 O 5.995608 4.854604 7.342008 6.287633 4.156896 18 H 4.925486 1.810677 5.570212 3.719431 1.084034 19 H 4.052252 5.027651 5.935275 5.591091 3.964250 11 12 13 14 15 11 C 0.000000 12 H 2.661565 0.000000 13 H 4.590426 2.491818 0.000000 14 H 1.083871 3.705381 5.559536 0.000000 15 O 2.929977 4.806553 5.793408 2.873996 0.000000 16 S 2.400000 4.239974 5.705933 2.540493 1.450375 17 O 2.983669 5.024209 6.843916 2.835845 2.601209 18 H 2.683266 4.923971 6.008806 2.105431 2.201469 19 H 1.081772 2.454473 4.771841 1.793053 3.758796 16 17 18 19 16 S 0.000000 17 O 1.425571 0.000000 18 H 2.992089 3.714457 0.000000 19 H 2.863791 3.099420 3.710413 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 2.998967 0.285703 -0.611313 2 6 0 2.117048 1.203699 -0.151326 3 6 0 0.881728 0.812342 0.520238 4 6 0 0.593660 -0.614322 0.655933 5 6 0 1.579189 -1.554716 0.122791 6 6 0 2.720886 -1.128993 -0.466243 7 1 0 0.054027 2.796653 0.590280 8 1 0 3.928159 0.574302 -1.097291 9 1 0 2.304422 2.272858 -0.257467 10 6 0 -0.047840 1.754554 0.869514 11 6 0 -0.607872 -1.063685 1.131254 12 1 0 1.361169 -2.615676 0.237874 13 1 0 3.462202 -1.831075 -0.848044 14 1 0 -1.240142 -0.485257 1.794904 15 8 0 -1.468214 1.193995 -0.526291 16 16 0 -1.987633 -0.157534 -0.610914 17 8 0 -3.251097 -0.671078 -0.195962 18 1 0 -0.866054 1.572974 1.557034 19 1 0 -0.861753 -2.115072 1.150262 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9906186 0.6898253 0.5921439 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.667226119268 0.539900382977 -1.155213979679 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 4.000640810008 2.274661483356 -0.285964524992 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 1.666224292783 1.535104030229 0.983107515713 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 1.121854553039 -1.160900190784 1.239533903315 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 C5 Shell 5 SP 6 bf 17 - 20 2.984234385167 -2.937987385228 0.232041533376 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 C6 Shell 6 SP 6 bf 21 - 24 5.141729075354 -2.133487596462 -0.881071409582 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 H7 Shell 7 S 6 bf 25 - 25 0.102096238778 5.284908447735 1.115467713513 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 H8 Shell 8 S 6 bf 26 - 26 7.423144546812 1.085273382194 -2.073579306287 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 4.354726438437 4.295079171143 -0.486541946462 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -0.090404575080 3.315626742385 1.643143500503 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -1.148711902167 -2.010073100629 2.137760418525 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 2.572236210314 -4.942911206044 0.449516885927 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 6.542613238117 -3.460230357537 -1.602570736844 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -2.343528998758 -0.917002543358 3.391877166614 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 O15 Shell 15 SP 6 bf 39 - 42 -2.774522485396 2.256323862662 -0.994545684409 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 S16 Shell 16 SPD 6 bf 43 - 51 -3.756082249805 -0.297695767179 -1.154459978952 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 O17 Shell 17 SP 6 bf 52 - 55 -6.143683228915 -1.268153185093 -0.370314340659 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 H18 Shell 18 S 6 bf 56 - 56 -1.636604967440 2.972490335464 2.942368011385 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 -1.628477545119 -3.996906570358 2.173680332859 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 337.0792322857 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) = -0.368738725007E-02 A.U. after 22 cycles NFock= 21 Conv=0.73D-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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.74D-03 Max=7.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.05D-04 Max=5.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.29D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.72D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.37D-06 Max=9.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.20D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.17D-07 Max=5.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.37D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.94D-08 Max=2.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=4.22D-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 -- -1.17139 -1.10100 -1.08421 -1.01756 -0.99144 Alpha occ. eigenvalues -- -0.90484 -0.84723 -0.77447 -0.74762 -0.71695 Alpha occ. eigenvalues -- -0.63584 -0.61267 -0.59305 -0.56181 -0.54540 Alpha occ. eigenvalues -- -0.54117 -0.53041 -0.51937 -0.51200 -0.49635 Alpha occ. eigenvalues -- -0.48178 -0.45662 -0.44498 -0.43491 -0.42924 Alpha occ. eigenvalues -- -0.40073 -0.38020 -0.34454 -0.31279 Alpha virt. eigenvalues -- -0.03649 -0.01477 0.02175 0.03153 0.04076 Alpha virt. eigenvalues -- 0.08958 0.10122 0.13959 0.14121 0.15688 Alpha virt. eigenvalues -- 0.16652 0.18135 0.18742 0.19132 0.20467 Alpha virt. eigenvalues -- 0.20701 0.21110 0.21244 0.21364 0.22102 Alpha virt. eigenvalues -- 0.22225 0.22374 0.23545 0.27990 0.28934 Alpha virt. eigenvalues -- 0.29483 0.30078 0.33168 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17139 -1.10100 -1.08421 -1.01756 -0.99144 1 1 C 1S 0.00551 0.26561 -0.19056 0.35761 0.19365 2 1PX -0.00398 -0.09378 0.05708 -0.03753 -0.05305 3 1PY -0.00071 -0.01885 0.01637 -0.06019 0.13237 4 1PZ 0.00174 0.04860 -0.03037 0.02002 0.02779 5 2 C 1S 0.01022 0.29499 -0.17975 0.12821 0.39119 6 1PX -0.00631 -0.03384 -0.00284 0.14044 -0.02529 7 1PY -0.00419 -0.09558 0.06354 -0.09005 0.00502 8 1PZ 0.00230 0.01680 -0.00092 -0.07157 0.01336 9 3 C 1S 0.04184 0.37129 -0.14228 -0.29516 0.27872 10 1PX -0.01946 0.00832 -0.05196 0.17158 0.04761 11 1PY -0.01057 -0.05441 0.03377 -0.02711 0.20619 12 1PZ 0.00189 -0.02178 0.01789 -0.07578 -0.03560 13 4 C 1S 0.06034 0.37063 -0.15497 -0.27229 -0.31943 14 1PX -0.02732 0.03524 -0.05146 0.15252 0.04272 15 1PY 0.00712 0.04388 -0.00078 -0.06949 0.19146 16 1PZ -0.00131 -0.03214 0.02112 -0.06657 -0.00715 17 5 C 1S 0.01748 0.29475 -0.18584 0.15359 -0.36881 18 1PX -0.00916 0.00620 -0.02380 0.16156 0.04544 19 1PY 0.00753 0.10586 -0.05875 0.01680 -0.01271 20 1PZ 0.00302 -0.00408 0.01063 -0.08186 -0.02239 21 6 C 1S 0.00659 0.27100 -0.19557 0.37627 -0.14988 22 1PX -0.00454 -0.07799 0.04656 -0.01668 0.09417 23 1PY 0.00187 0.05906 -0.03949 0.06209 0.10198 24 1PZ 0.00199 0.03989 -0.02450 0.00887 -0.04819 25 7 H 1S 0.00808 0.06712 -0.00877 -0.12333 0.14087 26 8 H 1S 0.00085 0.07536 -0.05773 0.13594 0.07790 27 9 H 1S 0.00285 0.09204 -0.05458 0.02801 0.18045 28 10 C 1S 0.03533 0.20074 -0.02487 -0.35208 0.29903 29 1PX -0.00742 0.05207 -0.04382 -0.04859 0.08977 30 1PY -0.02233 -0.07905 0.01113 0.08862 -0.01638 31 1PZ -0.00402 -0.02940 -0.00240 0.00572 -0.03789 32 11 C 1S 0.08299 0.17375 -0.05473 -0.30215 -0.30840 33 1PX -0.01418 0.08870 -0.03187 -0.07234 -0.10391 34 1PY 0.02565 0.04634 0.00144 -0.06575 0.01317 35 1PZ -0.02471 -0.03602 0.01032 0.02056 0.04195 36 12 H 1S 0.00672 0.09009 -0.05730 0.04017 -0.16982 37 13 H 1S 0.00113 0.07798 -0.06011 0.14516 -0.06120 38 14 H 1S 0.05116 0.06360 -0.01475 -0.13743 -0.09457 39 15 O 1S 0.40501 0.24568 0.56724 0.13653 0.03042 40 1PX -0.10567 0.01215 -0.05065 -0.06372 0.01866 41 1PY -0.21530 -0.06836 -0.16868 -0.04757 0.01517 42 1PZ 0.00970 0.01336 -0.01423 -0.04802 0.01636 43 16 S 1S 0.62457 -0.02354 0.04354 0.03360 -0.00814 44 1PX -0.15606 0.18453 0.26625 -0.00921 -0.03607 45 1PY 0.12075 0.13702 0.31202 0.08351 0.01635 46 1PZ 0.11685 -0.01192 -0.04806 -0.04352 -0.01340 47 1D 0 -0.05654 0.00186 -0.01074 -0.01060 -0.00288 48 1D+1 -0.02752 0.01842 0.02487 -0.00281 -0.00420 49 1D-1 -0.00897 0.00910 0.01529 0.00062 0.00194 50 1D+2 0.00366 -0.03261 -0.06879 -0.01668 0.00318 51 1D-2 0.07767 -0.00538 0.00682 0.00968 0.00583 52 17 O 1S 0.47882 -0.29493 -0.46792 -0.03168 0.04696 53 1PX 0.23444 -0.08655 -0.12752 -0.00966 0.00333 54 1PY 0.12305 -0.02959 -0.02604 0.01137 0.00922 55 1PZ -0.06444 0.03600 0.04565 -0.00921 -0.00822 56 18 H 1S 0.02853 0.07961 0.00535 -0.15545 0.09063 57 19 H 1S 0.03017 0.05271 -0.02584 -0.10133 -0.13835 6 7 8 9 10 O O O O O Eigenvalues -- -0.90484 -0.84723 -0.77447 -0.74762 -0.71695 1 1 C 1S -0.25416 0.31041 0.09471 -0.15756 0.19657 2 1PX 0.03655 0.12812 0.06235 -0.05265 0.07738 3 1PY -0.20827 -0.13609 -0.22878 -0.05956 0.10968 4 1PZ -0.01969 -0.06862 -0.03112 0.02795 -0.04180 5 2 C 1S -0.29648 -0.17361 -0.28068 0.08113 -0.11193 6 1PX -0.14308 0.15735 -0.06922 -0.14168 0.20174 7 1PY 0.04902 -0.02256 -0.18784 0.05997 -0.06425 8 1PZ 0.07239 -0.08702 0.03991 0.07770 -0.10748 9 3 C 1S 0.10564 -0.20218 0.22986 0.12552 -0.16385 10 1PX -0.14455 -0.18365 -0.09859 0.08218 -0.12840 11 1PY 0.13438 0.10958 -0.28169 0.08815 -0.06183 12 1PZ 0.06452 0.08594 0.06120 -0.03445 0.07234 13 4 C 1S -0.15427 -0.16501 0.19861 -0.15910 0.13741 14 1PX 0.14820 -0.23705 0.02101 -0.05190 0.10789 15 1PY 0.04413 -0.03278 0.31898 0.08255 -0.11431 16 1PZ -0.06315 0.10889 0.00015 0.00167 -0.07507 17 5 C 1S 0.26896 -0.21044 -0.29576 -0.03832 0.13080 18 1PX 0.17763 0.11821 0.02553 0.15328 -0.20048 19 1PY -0.03204 -0.05032 0.20087 -0.04868 0.03592 20 1PZ -0.08982 -0.06610 -0.00956 -0.08681 0.10103 21 6 C 1S 0.30850 0.26501 0.10721 0.13504 -0.19823 22 1PX -0.08406 0.18291 0.14420 -0.00014 -0.05226 23 1PY -0.16170 0.08971 0.16985 -0.11375 0.13079 24 1PZ 0.04370 -0.09678 -0.07335 -0.00232 0.02583 25 7 H 1S 0.17314 0.12822 -0.17686 -0.07209 0.13578 26 8 H 1S -0.12225 0.19944 0.04743 -0.11526 0.15945 27 9 H 1S -0.12269 -0.06821 -0.24816 0.05288 -0.06230 28 10 C 1S 0.37730 0.26197 -0.15505 -0.09986 0.21679 29 1PX 0.01646 -0.09992 0.03504 0.13760 -0.12072 30 1PY 0.00023 0.03958 -0.18416 -0.05489 0.09530 31 1PZ -0.00141 0.05483 0.00255 -0.01502 0.10038 32 11 C 1S -0.32722 0.32642 -0.16806 0.09868 -0.24286 33 1PX -0.03979 -0.09165 0.07519 -0.15674 0.12584 34 1PY -0.00048 0.01035 0.15634 0.00441 0.02884 35 1PZ 0.01266 0.05333 -0.03270 0.01767 -0.11420 36 12 H 1S 0.11214 -0.08164 -0.25467 -0.01288 0.06901 37 13 H 1S 0.15556 0.17762 0.05750 0.10550 -0.17029 38 14 H 1S -0.12848 0.21089 -0.07521 0.10597 -0.18107 39 15 O 1S 0.04851 -0.03909 -0.04798 -0.42630 -0.28238 40 1PX 0.03338 0.04701 -0.01178 -0.08995 -0.04922 41 1PY 0.03596 0.02072 -0.04262 -0.25418 -0.14829 42 1PZ 0.03385 0.06757 -0.02254 -0.04560 0.01670 43 16 S 1S -0.03587 0.00990 0.02012 0.42815 0.29721 44 1PX -0.04019 0.04099 -0.00130 0.07179 0.00456 45 1PY 0.01573 -0.04493 0.01448 -0.03496 -0.00528 46 1PZ -0.01549 0.06370 -0.02106 -0.00448 -0.04085 47 1D 0 -0.00290 0.01069 -0.00327 0.00839 0.00041 48 1D+1 -0.00436 0.00620 -0.00055 0.00602 0.00157 49 1D-1 0.00375 0.00213 0.00025 -0.00298 0.00598 50 1D+2 0.00544 0.00521 0.00121 -0.00793 0.00318 51 1D-2 0.00567 -0.00825 0.00377 -0.00814 -0.00250 52 17 O 1S 0.06422 -0.03778 -0.00326 -0.42532 -0.27883 53 1PX -0.00665 0.01449 -0.00007 0.19952 0.14839 54 1PY 0.00756 -0.01199 0.00812 0.06091 0.06957 55 1PZ -0.00849 0.02421 -0.01213 -0.04889 -0.07178 56 18 H 1S 0.16054 0.18901 -0.07644 -0.10490 0.17732 57 19 H 1S -0.14442 0.15759 -0.17769 0.06770 -0.15177 11 12 13 14 15 O O O O O Eigenvalues -- -0.63584 -0.61267 -0.59305 -0.56181 -0.54540 1 1 C 1S 0.04148 -0.02265 -0.19234 -0.01055 -0.00980 2 1PX 0.32244 -0.00037 -0.13908 0.00906 0.10650 3 1PY 0.04189 0.31593 -0.03705 -0.03631 0.04488 4 1PZ 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41 42 43 44 45 41 1PY 1.50577 42 1PZ 0.00000 1.62365 43 16 S 1S 0.00000 0.00000 1.88416 44 1PX 0.00000 0.00000 0.00000 0.80521 45 1PY 0.00000 0.00000 0.00000 0.00000 0.82741 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 1PZ 0.81370 47 1D 0 0.00000 0.07439 48 1D+1 0.00000 0.00000 0.05123 49 1D-1 0.00000 0.00000 0.00000 0.04798 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.09671 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 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0.94928 25 7 H 1S 0.85219 26 8 H 1S 0.84612 27 9 H 1S 0.85685 28 10 C 1S 1.13648 29 1PX 0.96776 30 1PY 1.06980 31 1PZ 0.92392 32 11 C 1S 1.12762 33 1PX 1.08309 34 1PY 1.17110 35 1PZ 1.15322 36 12 H 1S 0.84015 37 13 H 1S 0.85887 38 14 H 1S 0.82382 39 15 O 1S 1.88371 40 1PX 1.61763 41 1PY 1.50577 42 1PZ 1.62365 43 16 S 1S 1.88416 44 1PX 0.80521 45 1PY 0.82741 46 1PZ 0.81370 47 1D 0 0.07439 48 1D+1 0.05123 49 1D-1 0.04798 50 1D+2 0.09671 51 1D-2 0.20833 52 17 O 1S 1.87432 53 1PX 1.50098 54 1PY 1.61663 55 1PZ 1.63243 56 18 H 1S 0.85263 57 19 H 1S 0.82461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.219519 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.072388 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.138542 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.801946 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.256128 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.059017 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852192 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846118 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856845 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.097954 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.535029 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840153 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858866 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823821 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.630756 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.809122 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.624362 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852631 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 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824609 Mulliken charges: 1 1 C -0.219519 2 C -0.072388 3 C -0.138542 4 C 0.198054 5 C -0.256128 6 C -0.059017 7 H 0.147808 8 H 0.153882 9 H 0.143155 10 C -0.097954 11 C -0.535029 12 H 0.159847 13 H 0.141134 14 H 0.176179 15 O -0.630756 16 S 1.190878 17 O -0.624362 18 H 0.147369 19 H 0.175391 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.065637 2 C 0.070766 3 C -0.138542 4 C 0.198054 5 C -0.096281 6 C 0.082117 10 C 0.197223 11 C -0.183458 15 O -0.630756 16 S 1.190878 17 O -0.624362 APT charges: 1 1 C -0.219519 2 C -0.072388 3 C -0.138542 4 C 0.198054 5 C -0.256128 6 C -0.059017 7 H 0.147808 8 H 0.153882 9 H 0.143155 10 C -0.097954 11 C -0.535029 12 H 0.159847 13 H 0.141134 14 H 0.176179 15 O -0.630756 16 S 1.190878 17 O -0.624362 18 H 0.147369 19 H 0.175391 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.065637 2 C 0.070766 3 C -0.138542 4 C 0.198054 5 C -0.096281 6 C 0.082117 10 C 0.197223 11 C -0.183458 15 O -0.630756 16 S 1.190878 17 O -0.624362 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5715 Y= 0.6094 Z= -0.4877 Tot= 2.6873 N-N= 3.370792322857D+02 E-N=-6.026763884573D+02 KE=-3.430833079965D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.171387 -0.902496 2 O -1.100997 -1.060921 3 O -1.084206 -0.913264 4 O -1.017561 -1.015743 5 O -0.991443 -1.003608 6 O -0.904838 -0.909099 7 O -0.847227 -0.859586 8 O -0.774466 -0.776870 9 O -0.747622 -0.653173 10 O -0.716949 -0.685716 11 O -0.635844 -0.620993 12 O -0.612668 -0.579031 13 O -0.593051 -0.609757 14 O -0.561809 -0.448821 15 O -0.545403 -0.406749 16 O -0.541166 -0.430798 17 O -0.530412 -0.525469 18 O -0.519371 -0.433203 19 O -0.511997 -0.530725 20 O -0.496355 -0.473010 21 O -0.481783 -0.446156 22 O -0.456624 -0.440723 23 O -0.444976 -0.333532 24 O -0.434911 -0.426356 25 O -0.429235 -0.289967 26 O -0.400733 -0.388055 27 O -0.380200 -0.366793 28 O -0.344536 -0.282980 29 O -0.312792 -0.340573 30 V -0.036488 -0.290978 31 V -0.014772 -0.169133 32 V 0.021754 -0.142301 33 V 0.031526 -0.253205 34 V 0.040755 -0.208409 35 V 0.089583 -0.201335 36 V 0.101222 -0.071353 37 V 0.139592 -0.214843 38 V 0.141207 -0.211126 39 V 0.156879 -0.225797 40 V 0.166525 -0.197522 41 V 0.181350 -0.215519 42 V 0.187421 -0.207885 43 V 0.191320 -0.215652 44 V 0.204669 -0.216410 45 V 0.207006 -0.238684 46 V 0.211095 -0.242792 47 V 0.212441 -0.257194 48 V 0.213641 -0.237715 49 V 0.221025 -0.222370 50 V 0.222251 -0.212311 51 V 0.223744 -0.223535 52 V 0.235446 -0.255354 53 V 0.279897 -0.062061 54 V 0.289337 -0.119685 55 V 0.294828 -0.095382 56 V 0.300783 -0.102326 57 V 0.331676 -0.036242 Total kinetic energy from orbitals=-3.430833079965D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 124.682 15.310 106.447 -20.058 -1.662 37.825 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 -0.000019021 -0.000004287 0.000006173 2 6 -0.000002291 0.000002810 -0.000012592 3 6 0.000023891 0.000006698 -0.000007973 4 6 -0.000004871 -0.000038595 -0.000001594 5 6 -0.000010958 0.000020094 0.000015704 6 6 -0.000006559 0.000002252 0.000010451 7 1 0.000012998 0.000037587 -0.000006852 8 1 0.000000822 0.000003120 -0.000005573 9 1 0.000003853 -0.000006737 0.000002177 10 6 0.001678646 0.000602451 0.001734618 11 6 -0.000227945 0.000192816 -0.000310326 12 1 0.000002309 0.000004729 -0.000001211 13 1 -0.000002322 -0.000001327 0.000005457 14 1 0.000011988 -0.000019343 0.000001548 15 8 -0.001757111 -0.000755011 -0.001728786 16 16 0.000223175 -0.000025496 0.000341345 17 8 0.000061687 -0.000013146 -0.000004547 18 1 0.000009975 0.000004174 -0.000037943 19 1 0.000001734 -0.000012786 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.001757111 RMS 0.000481227 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001885750 RMS 0.000302598 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 --- -0.04115 0.00539 0.00683 0.00857 0.01080 Eigenvalues --- 0.01503 0.01726 0.01925 0.02258 0.02283 Eigenvalues --- 0.02386 0.02629 0.02811 0.03045 0.03255 Eigenvalues --- 0.03443 0.05989 0.07388 0.07953 0.08806 Eigenvalues --- 0.09462 0.10342 0.10712 0.10942 0.11153 Eigenvalues --- 0.11202 0.13480 0.14784 0.14940 0.16348 Eigenvalues --- 0.18367 0.21421 0.25228 0.26237 0.26414 Eigenvalues --- 0.26607 0.27223 0.27449 0.27683 0.28042 Eigenvalues --- 0.30500 0.40047 0.40735 0.43205 0.44822 Eigenvalues --- 0.49113 0.60328 0.64284 0.67981 0.70936 Eigenvalues --- 0.84440 Eigenvectors required to have negative eigenvalues: R14 D27 D22 D29 D19 1 0.68929 0.32166 -0.29231 0.25907 -0.24177 R19 R18 A29 R9 D35 1 0.16532 -0.15307 0.14666 -0.11360 -0.10917 RFO step: Lambda0=3.572983968D-05 Lambda=-1.18048040D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01731907 RMS(Int)= 0.00019017 Iteration 2 RMS(Cart)= 0.00026640 RMS(Int)= 0.00005695 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00005695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55783 0.00001 0.00000 0.00116 0.00116 2.55899 R2 2.73830 0.00004 0.00000 -0.00194 -0.00195 2.73636 R3 2.05526 0.00000 0.00000 0.00014 0.00014 2.05540 R4 2.75808 -0.00003 0.00000 -0.00150 -0.00150 2.75658 R5 2.06099 -0.00001 0.00000 0.00002 0.00002 2.06101 R6 2.76234 -0.00016 0.00000 -0.00451 -0.00451 2.75783 R7 2.58682 -0.00018 0.00000 0.00309 0.00309 2.58991 R8 2.76433 -0.00005 0.00000 -0.00319 -0.00319 2.76115 R9 2.58522 0.00003 0.00000 0.00704 0.00704 2.59226 R10 2.55754 0.00001 0.00000 0.00160 0.00160 2.55914 R11 2.05834 -0.00001 0.00000 0.00005 0.00005 2.05839 R12 2.05992 0.00000 0.00000 0.00019 0.00019 2.06012 R13 2.04782 0.00004 0.00000 0.00023 0.00023 2.04805 R14 3.90948 0.00189 0.00000 0.01654 0.01654 3.92602 R15 2.04853 -0.00021 0.00000 -0.00022 -0.00022 2.04830 R16 2.04822 -0.00002 0.00000 0.00224 0.00224 2.05046 R17 2.04425 0.00001 0.00000 0.00146 0.00146 2.04572 R18 2.74081 -0.00009 0.00000 0.00677 0.00677 2.74758 R19 4.16017 0.00035 0.00000 0.01026 0.01026 4.17043 R20 2.69394 -0.00005 0.00000 0.00434 0.00434 2.69828 A1 2.09795 0.00000 0.00000 -0.00037 -0.00037 2.09758 A2 2.12769 0.00000 0.00000 -0.00051 -0.00051 2.12718 A3 2.05755 0.00000 0.00000 0.00087 0.00087 2.05842 A4 2.12467 -0.00008 0.00000 -0.00081 -0.00081 2.12387 A5 2.11747 0.00004 0.00000 -0.00021 -0.00021 2.11726 A6 2.04099 0.00005 0.00000 0.00102 0.00102 2.04201 A7 2.06146 0.00009 0.00000 0.00080 0.00080 2.06226 A8 2.10319 0.00041 0.00000 -0.00014 -0.00014 2.10305 A9 2.11095 -0.00051 0.00000 -0.00092 -0.00092 2.11003 A10 2.04972 0.00003 0.00000 0.00125 0.00125 2.05097 A11 2.12459 -0.00022 0.00000 -0.00216 -0.00217 2.12243 A12 2.10271 0.00018 0.00000 0.00036 0.00035 2.10307 A13 2.12321 -0.00005 0.00000 -0.00073 -0.00073 2.12247 A14 2.04072 0.00003 0.00000 0.00133 0.00133 2.04205 A15 2.11909 0.00003 0.00000 -0.00060 -0.00060 2.11849 A16 2.10896 0.00001 0.00000 -0.00016 -0.00016 2.10880 A17 2.05243 0.00000 0.00000 0.00086 0.00086 2.05329 A18 2.12179 -0.00001 0.00000 -0.00069 -0.00069 2.12109 A19 2.13214 0.00009 0.00000 -0.00095 -0.00094 2.13120 A20 1.67858 -0.00050 0.00000 -0.00567 -0.00567 1.67291 A21 2.16407 0.00011 0.00000 0.00034 0.00033 2.16441 A22 1.72263 0.00070 0.00000 0.00693 0.00693 1.72956 A23 1.97736 -0.00014 0.00000 0.00085 0.00085 1.97821 A24 2.15291 0.00001 0.00000 -0.00593 -0.00623 2.14668 A25 2.13114 -0.00001 0.00000 -0.00444 -0.00473 2.12640 A26 1.95090 0.00000 0.00000 -0.00262 -0.00294 1.94796 A27 2.13854 -0.00081 0.00000 -0.01068 -0.01069 2.12786 A28 1.88977 -0.00049 0.00000 -0.01370 -0.01370 1.87606 A29 2.26024 0.00008 0.00000 -0.01335 -0.01335 2.24689 D1 0.01945 0.00004 0.00000 0.00101 0.00101 0.02045 D2 -3.13361 0.00000 0.00000 0.00083 0.00083 -3.13278 D3 -3.12341 0.00004 0.00000 0.00024 0.00024 -3.12317 D4 0.00672 -0.00001 0.00000 0.00006 0.00006 0.00678 D5 0.00494 0.00004 0.00000 -0.00021 -0.00021 0.00473 D6 -3.13714 -0.00001 0.00000 -0.00056 -0.00056 -3.13770 D7 -3.13544 0.00005 0.00000 0.00053 0.00053 -3.13491 D8 0.00566 -0.00001 0.00000 0.00018 0.00018 0.00585 D9 -0.02910 -0.00012 0.00000 -0.00018 -0.00018 -0.02928 D10 -3.03992 0.00003 0.00000 0.00216 0.00216 -3.03776 D11 3.12348 -0.00008 0.00000 0.00000 0.00000 3.12348 D12 0.11266 0.00007 0.00000 0.00234 0.00234 0.11500 D13 0.01502 0.00011 0.00000 -0.00138 -0.00138 0.01364 D14 -3.00799 0.00023 0.00000 0.00388 0.00387 -3.00412 D15 3.02523 0.00003 0.00000 -0.00367 -0.00368 3.02156 D16 0.00222 0.00015 0.00000 0.00158 0.00158 0.00380 D17 0.09341 0.00023 0.00000 0.00820 0.00820 0.10161 D18 1.91457 0.00076 0.00000 0.01250 0.01250 1.92708 D19 -2.88960 -0.00034 0.00000 0.00614 0.00614 -2.88346 D20 -2.91367 0.00034 0.00000 0.01048 0.01048 -2.90319 D21 -1.09251 0.00087 0.00000 0.01478 0.01478 -1.07773 D22 0.38651 -0.00023 0.00000 0.00842 0.00842 0.39492 D23 0.00817 -0.00003 0.00000 0.00224 0.00224 0.01041 D24 3.13053 0.00001 0.00000 0.00182 0.00182 3.13235 D25 3.03275 -0.00017 0.00000 -0.00313 -0.00314 3.02961 D26 -0.12809 -0.00013 0.00000 -0.00355 -0.00355 -0.13164 D27 -0.45492 -0.00008 0.00000 -0.04229 -0.04224 -0.49716 D28 3.04261 -0.00006 0.00000 0.00464 0.00460 3.04721 D29 2.80880 0.00005 0.00000 -0.03693 -0.03688 2.77192 D30 0.02315 0.00007 0.00000 0.01000 0.00995 0.03310 D31 -0.01876 -0.00005 0.00000 -0.00146 -0.00146 -0.02022 D32 3.12334 0.00001 0.00000 -0.00110 -0.00110 3.12224 D33 -3.14025 -0.00009 0.00000 -0.00105 -0.00105 -3.14130 D34 0.00185 -0.00003 0.00000 -0.00069 -0.00069 0.00116 D35 0.97420 -0.00021 0.00000 0.01379 0.01380 0.98801 D36 3.13724 -0.00008 0.00000 0.01297 0.01296 -3.13298 D37 1.83146 -0.00010 0.00000 -0.00961 -0.00958 1.82188 D38 1.33594 0.00006 0.00000 -0.00274 -0.00277 1.33318 Item Value Threshold Converged? Maximum Force 0.001886 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.091061 0.001800 NO RMS Displacement 0.017285 0.001200 NO Predicted change in Energy=-4.142792D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.005848 0.286193 -0.602648 2 6 0 2.123316 1.205571 -0.144791 3 6 0 0.883641 0.814565 0.517162 4 6 0 0.590992 -0.609386 0.645677 5 6 0 1.574002 -1.551064 0.114780 6 6 0 2.721942 -1.127055 -0.465229 7 1 0 0.054151 2.799518 0.578937 8 1 0 3.938933 0.574319 -1.081561 9 1 0 2.314720 2.274504 -0.245992 10 6 0 -0.048164 1.758458 0.862318 11 6 0 -0.620595 -1.055336 1.109274 12 1 0 1.351388 -2.611814 0.223054 13 1 0 3.462683 -1.831051 -0.844906 14 1 0 -1.235433 -0.485960 1.798572 15 8 0 -1.468750 1.175239 -0.536981 16 16 0 -1.984997 -0.183023 -0.588061 17 8 0 -3.251143 -0.674782 -0.147774 18 1 0 -0.868163 1.578574 1.547969 19 1 0 -0.873520 -2.107798 1.125434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354161 0.000000 3 C 2.457013 1.458719 0.000000 4 C 2.862150 2.503382 1.459381 0.000000 5 C 2.437293 2.822793 2.496940 1.461136 0.000000 6 C 1.448018 2.429440 2.848567 2.458260 1.354238 7 H 4.052834 2.710330 2.152187 3.451562 4.631733 8 H 1.087668 2.138337 3.456652 3.948825 3.397261 9 H 2.135004 1.090640 2.182158 3.476080 3.913284 10 C 3.693328 2.456679 1.370521 2.462141 3.760741 11 C 4.228648 3.770070 2.471812 1.371765 2.459882 12 H 3.437655 3.911983 3.470643 2.183239 1.089253 13 H 2.179475 3.391923 3.937762 3.458455 2.136938 14 H 4.934627 4.233099 2.797115 2.163384 3.444202 15 O 4.562537 3.613540 2.602893 2.970876 4.137132 16 S 5.012875 4.359233 3.231994 2.887839 3.877112 17 O 6.346677 5.693903 4.444854 3.923754 4.911092 18 H 4.615556 3.457385 2.171426 2.780365 4.220525 19 H 4.875137 4.644665 3.463787 2.149466 2.705871 6 7 8 9 10 6 C 0.000000 7 H 4.860594 0.000000 8 H 2.180735 4.774965 0.000000 9 H 3.432856 2.462989 2.495370 0.000000 10 C 4.214505 1.083780 4.591055 2.660427 0.000000 11 C 3.695505 3.949233 5.314587 4.641191 2.882031 12 H 2.134634 5.576020 4.306839 5.002412 4.633215 13 H 1.090166 5.923478 2.463458 4.304893 5.303323 14 H 4.603979 3.734288 6.016097 4.940040 2.706214 15 O 4.782009 2.490540 5.468154 3.950659 2.077558 16 S 4.802246 3.796783 5.992500 4.964274 3.102301 17 O 5.998589 4.850138 7.357268 6.299742 4.147290 18 H 4.925672 1.811185 5.570559 3.719322 1.083916 19 H 4.052088 5.024041 5.935005 5.590193 3.962118 11 12 13 14 15 11 C 0.000000 12 H 2.663968 0.000000 13 H 4.592789 2.491525 0.000000 14 H 1.085056 3.700426 5.556037 0.000000 15 O 2.899136 4.782531 5.783739 2.875558 0.000000 16 S 2.345947 4.205758 5.697296 2.519848 1.453959 17 O 2.940199 5.007284 6.848241 2.808381 2.598265 18 H 2.681646 4.923531 6.008962 2.111869 2.206899 19 H 1.082547 2.453270 4.770900 1.792890 3.727769 16 17 18 19 16 S 0.000000 17 O 1.427866 0.000000 18 H 2.985492 3.692120 0.000000 19 H 2.806458 3.054127 3.710513 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 3.010684 0.269888 -0.592430 2 6 0 2.131264 1.196623 -0.143504 3 6 0 0.885660 0.816083 0.513400 4 6 0 0.583691 -0.605483 0.646656 5 6 0 1.563847 -1.555452 0.125340 6 6 0 2.717473 -1.140989 -0.450270 7 1 0 0.067894 2.806266 0.561797 8 1 0 3.948089 0.550223 -1.067515 9 1 0 2.329691 2.263916 -0.248419 10 6 0 -0.042269 1.767124 0.849249 11 6 0 -0.633081 -1.042026 1.105606 12 1 0 1.334221 -2.614343 0.237120 13 1 0 3.455987 -1.851142 -0.822753 14 1 0 -1.248196 -0.465860 1.788991 15 8 0 -1.458734 1.186218 -0.555181 16 16 0 -1.982920 -0.169118 -0.603029 17 8 0 -3.254398 -0.651242 -0.167483 18 1 0 -0.867060 1.595273 1.531203 19 1 0 -0.892465 -2.092859 1.125073 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0118735 0.6912038 0.5921423 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 337.3449257128 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: "H:\Computation TS\Excercise_3\Ex_3_exo_TS_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004205 0.000971 0.001982 Ang= 0.54 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) = -0.372725365753E-02 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 0.9999 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 0.000012105 -0.000058882 -0.000003982 2 6 -0.000044068 0.000013822 0.000032419 3 6 0.000084276 -0.000128764 -0.000040869 4 6 0.000323208 0.000113882 -0.000108410 5 6 -0.000065321 0.000024887 0.000067060 6 6 0.000046439 0.000050796 -0.000023352 7 1 -0.000001549 0.000003988 -0.000003699 8 1 0.000000825 0.000000594 -0.000001519 9 1 0.000000176 0.000000748 -0.000000821 10 6 -0.000133885 0.000043737 -0.000029573 11 6 -0.000254989 -0.000085444 -0.000020840 12 1 0.000000442 -0.000001632 -0.000002144 13 1 -0.000000644 -0.000000615 -0.000002413 14 1 0.000017225 0.000011117 0.000098642 15 8 0.000110275 0.000145609 0.000058710 16 16 -0.000052817 -0.000038344 -0.000150861 17 8 -0.000076411 -0.000024175 0.000038994 18 1 0.000003558 0.000006376 0.000018340 19 1 0.000031154 -0.000077701 0.000074318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323208 RMS 0.000079954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334033 RMS 0.000087695 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 --- -0.04146 0.00529 0.00673 0.00855 0.01079 Eigenvalues --- 0.01502 0.01722 0.01929 0.02258 0.02285 Eigenvalues --- 0.02398 0.02680 0.02808 0.03043 0.03236 Eigenvalues --- 0.03445 0.05988 0.07388 0.07956 0.08806 Eigenvalues --- 0.09461 0.10341 0.10712 0.10942 0.11153 Eigenvalues --- 0.11202 0.13484 0.14784 0.14941 0.16349 Eigenvalues --- 0.18377 0.21425 0.25234 0.26237 0.26414 Eigenvalues --- 0.26607 0.27223 0.27449 0.27683 0.28042 Eigenvalues --- 0.30511 0.40048 0.40734 0.43215 0.44823 Eigenvalues --- 0.49118 0.60354 0.64284 0.67983 0.70937 Eigenvalues --- 0.84543 Eigenvectors required to have negative eigenvalues: R14 D27 D22 D29 D19 1 0.68698 0.32334 -0.29140 0.26212 -0.24241 R19 R18 A29 R9 D35 1 0.16273 -0.15325 0.14733 -0.11509 -0.11085 RFO step: Lambda0=8.409658810D-09 Lambda=-1.30705849D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00126200 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55899 0.00002 0.00000 0.00002 0.00002 2.55902 R2 2.73636 -0.00006 0.00000 -0.00003 -0.00003 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75658 -0.00002 0.00000 -0.00001 -0.00001 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75783 0.00002 0.00000 0.00001 0.00001 2.75784 R7 2.58991 0.00018 0.00000 0.00003 0.00003 2.58994 R8 2.76115 -0.00005 0.00000 -0.00005 -0.00005 2.76109 R9 2.59226 0.00028 0.00000 0.00015 0.00015 2.59241 R10 2.55914 0.00003 0.00000 0.00003 0.00003 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06011 R13 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R14 3.92602 0.00002 0.00000 -0.00016 -0.00016 3.92585 R15 2.04830 0.00003 0.00000 0.00000 0.00000 2.04830 R16 2.05046 0.00006 0.00000 0.00003 0.00003 2.05048 R17 2.04572 0.00007 0.00000 0.00009 0.00009 2.04581 R18 2.74758 0.00011 0.00000 -0.00006 -0.00006 2.74752 R19 4.17043 0.00000 0.00000 0.00100 0.00100 4.17143 R20 2.69828 0.00009 0.00000 0.00001 0.00001 2.69828 A1 2.09758 -0.00001 0.00000 0.00001 0.00001 2.09759 A2 2.12718 0.00000 0.00000 -0.00001 -0.00001 2.12716 A3 2.05842 0.00001 0.00000 0.00001 0.00001 2.05843 A4 2.12387 0.00003 0.00000 0.00000 0.00000 2.12386 A5 2.11726 -0.00002 0.00000 -0.00001 -0.00001 2.11724 A6 2.04201 -0.00001 0.00000 0.00002 0.00002 2.04202 A7 2.06226 -0.00003 0.00000 -0.00001 -0.00001 2.06225 A8 2.10305 -0.00017 0.00000 -0.00007 -0.00007 2.10297 A9 2.11003 0.00020 0.00000 0.00015 0.00015 2.11017 A10 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A11 2.12243 0.00010 0.00000 0.00011 0.00011 2.12254 A12 2.10307 -0.00009 0.00000 -0.00005 -0.00005 2.10302 A13 2.12247 0.00002 0.00000 0.00002 0.00002 2.12249 A14 2.04205 -0.00001 0.00000 0.00002 0.00002 2.04208 A15 2.11849 -0.00001 0.00000 -0.00004 -0.00004 2.11845 A16 2.10880 -0.00001 0.00000 -0.00002 -0.00002 2.10878 A17 2.05329 0.00001 0.00000 0.00002 0.00002 2.05331 A18 2.12109 0.00001 0.00000 0.00000 0.00000 2.12109 A19 2.13120 -0.00005 0.00000 0.00002 0.00002 2.13122 A20 1.67291 0.00033 0.00000 0.00015 0.00015 1.67306 A21 2.16441 -0.00002 0.00000 -0.00005 -0.00005 2.16436 A22 1.72956 -0.00025 0.00000 -0.00071 -0.00071 1.72885 A23 1.97821 0.00005 0.00000 0.00002 0.00002 1.97823 A24 2.14668 -0.00003 0.00000 -0.00007 -0.00007 2.14661 A25 2.12640 -0.00002 0.00000 -0.00007 -0.00007 2.12634 A26 1.94796 0.00001 0.00000 0.00001 0.00001 1.94797 A27 2.12786 0.00024 0.00000 0.00037 0.00037 2.12823 A28 1.87606 0.00017 0.00000 -0.00007 -0.00007 1.87599 A29 2.24689 -0.00002 0.00000 0.00002 0.00002 2.24690 D1 0.02045 -0.00002 0.00000 -0.00002 -0.00002 0.02043 D2 -3.13278 -0.00001 0.00000 -0.00002 -0.00002 -3.13280 D3 -3.12317 -0.00001 0.00000 -0.00001 -0.00001 -3.12318 D4 0.00678 0.00000 0.00000 -0.00001 -0.00001 0.00677 D5 0.00473 -0.00001 0.00000 0.00011 0.00011 0.00484 D6 -3.13770 0.00001 0.00000 0.00011 0.00011 -3.13759 D7 -3.13491 -0.00002 0.00000 0.00010 0.00010 -3.13481 D8 0.00585 0.00000 0.00000 0.00010 0.00010 0.00595 D9 -0.02928 0.00004 0.00000 -0.00025 -0.00025 -0.02953 D10 -3.03776 -0.00002 0.00000 -0.00082 -0.00082 -3.03858 D11 3.12348 0.00003 0.00000 -0.00025 -0.00025 3.12322 D12 0.11500 -0.00004 0.00000 -0.00083 -0.00083 0.11417 D13 0.01364 -0.00003 0.00000 0.00042 0.00042 0.01405 D14 -3.00412 -0.00008 0.00000 -0.00020 -0.00020 -3.00432 D15 3.02156 0.00000 0.00000 0.00098 0.00098 3.02254 D16 0.00380 -0.00005 0.00000 0.00035 0.00035 0.00416 D17 0.10161 -0.00008 0.00000 -0.00007 -0.00007 0.10154 D18 1.92708 -0.00017 0.00000 -0.00082 -0.00082 1.92626 D19 -2.88346 0.00003 0.00000 0.00000 0.00000 -2.88346 D20 -2.90319 -0.00012 0.00000 -0.00064 -0.00064 -2.90384 D21 -1.07773 -0.00022 0.00000 -0.00140 -0.00140 -1.07912 D22 0.39492 -0.00001 0.00000 -0.00058 -0.00058 0.39435 D23 0.01041 0.00000 0.00000 -0.00035 -0.00035 0.01006 D24 3.13235 -0.00001 0.00000 -0.00023 -0.00023 3.13212 D25 3.02961 0.00007 0.00000 0.00028 0.00028 3.02989 D26 -0.13164 0.00006 0.00000 0.00040 0.00040 -0.13124 D27 -0.49716 -0.00004 0.00000 0.00080 0.00080 -0.49636 D28 3.04721 0.00011 0.00000 0.00120 0.00120 3.04841 D29 2.77192 -0.00010 0.00000 0.00015 0.00015 2.77207 D30 0.03310 0.00005 0.00000 0.00056 0.00056 0.03366 D31 -0.02022 0.00002 0.00000 0.00008 0.00008 -0.02014 D32 3.12224 0.00000 0.00000 0.00008 0.00008 3.12232 D33 -3.14130 0.00003 0.00000 -0.00004 -0.00004 -3.14134 D34 0.00116 0.00001 0.00000 -0.00004 -0.00004 0.00112 D35 0.98801 0.00006 0.00000 0.00108 0.00108 0.98909 D36 -3.13298 0.00004 0.00000 0.00098 0.00098 -3.13200 D37 1.82188 -0.00001 0.00000 -0.00237 -0.00237 1.81951 D38 1.33318 -0.00002 0.00000 -0.00202 -0.00202 1.33116 Item Value Threshold Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005486 0.001800 NO RMS Displacement 0.001262 0.001200 NO Predicted change in Energy=-6.493250D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.005794 0.286233 -0.602842 2 6 0 2.122873 1.205416 -0.145304 3 6 0 0.883383 0.814130 0.516813 4 6 0 0.591199 -0.609898 0.645572 5 6 0 1.574693 -1.551339 0.115228 6 6 0 2.722510 -1.127069 -0.464879 7 1 0 0.053931 2.799104 0.579442 8 1 0 3.938741 0.574593 -1.081887 9 1 0 2.313835 2.274388 -0.246913 10 6 0 -0.048340 1.757944 0.862471 11 6 0 -0.620143 -1.056332 1.109574 12 1 0 1.352543 -2.612151 0.223866 13 1 0 3.463575 -1.830902 -0.844211 14 1 0 -1.235298 -0.486770 1.798458 15 8 0 -1.468725 1.176489 -0.537639 16 16 0 -1.986678 -0.181054 -0.589653 17 8 0 -3.252716 -0.671879 -0.148006 18 1 0 -0.868164 1.577815 1.548266 19 1 0 -0.872161 -2.109045 1.126876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354173 0.000000 3 C 2.457016 1.458712 0.000000 4 C 2.862142 2.503373 1.459386 0.000000 5 C 2.437282 2.822778 2.496923 1.461108 0.000000 6 C 1.448001 2.429440 2.848571 2.458262 1.354256 7 H 4.052876 2.710281 2.152217 3.451713 4.631907 8 H 1.087670 2.138340 3.456650 3.948818 3.397262 9 H 2.135006 1.090638 2.182161 3.476077 3.913268 10 C 3.693346 2.456637 1.370537 2.462262 3.760846 11 C 4.228743 3.770194 2.471959 1.371842 2.459891 12 H 3.437633 3.911971 3.470638 2.183231 1.089255 13 H 2.179469 3.391928 3.937761 3.458445 2.136949 14 H 4.934636 4.233086 2.797099 2.163423 3.444216 15 O 4.562688 3.613079 2.602996 2.972281 4.138801 16 S 5.014310 4.359834 3.232941 2.890525 3.880451 17 O 6.347740 5.693962 4.444944 3.925467 4.913922 18 H 4.615517 3.457335 2.171412 2.780412 4.220516 19 H 4.875225 4.644817 3.463966 2.149539 2.705839 6 7 8 9 10 6 C 0.000000 7 H 4.860736 0.000000 8 H 2.180727 4.774956 0.000000 9 H 3.432847 2.462794 2.495356 0.000000 10 C 4.214589 1.083780 4.591041 2.660323 0.000000 11 C 3.695569 3.949658 5.314681 4.641334 2.882389 12 H 2.134630 5.576245 4.306826 5.002398 4.633360 13 H 1.090161 5.923631 2.463469 4.304889 5.303406 14 H 4.604011 3.734310 6.016107 4.940028 2.706230 15 O 4.783108 2.489825 5.468013 3.949387 2.077472 16 S 4.804889 3.796341 5.993653 4.963978 3.102503 17 O 6.000911 4.848795 7.358184 6.298949 4.146459 18 H 4.925656 1.811194 5.570502 3.719274 1.083916 19 H 4.052113 5.024664 5.935092 5.590380 3.962599 11 12 13 14 15 11 C 0.000000 12 H 2.663934 0.000000 13 H 4.592819 2.491504 0.000000 14 H 1.085070 3.700474 5.556059 0.000000 15 O 2.901533 4.784688 5.784978 2.877198 0.000000 16 S 2.349660 4.209803 5.700180 2.522123 1.453927 17 O 2.942746 5.011124 6.851029 2.809442 2.598250 18 H 2.681920 4.923555 6.008932 2.111846 2.207427 19 H 1.082598 2.453131 4.770865 1.792949 3.731116 16 17 18 19 16 S 0.000000 17 O 1.427870 0.000000 18 H 2.985865 3.691144 0.000000 19 H 2.811719 3.059054 3.710865 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 3.010636 0.272081 -0.592815 2 6 0 2.130294 1.197592 -0.143133 3 6 0 0.885311 0.815296 0.513909 4 6 0 0.584837 -0.606683 0.646189 5 6 0 1.566008 -1.555249 0.124305 6 6 0 2.719072 -1.139188 -0.451322 7 1 0 0.066193 2.804882 0.565193 8 1 0 3.947585 0.553743 -1.068018 9 1 0 2.327505 2.265160 -0.247533 10 6 0 -0.043121 1.765299 0.851372 11 6 0 -0.631268 -1.044982 1.105463 12 1 0 1.337616 -2.614465 0.235543 13 1 0 3.458311 -1.848317 -0.824300 14 1 0 -1.246924 -0.469689 1.789115 15 8 0 -1.459326 1.186444 -0.554039 16 16 0 -1.984269 -0.168491 -0.603938 17 8 0 -3.255191 -0.650968 -0.167147 18 1 0 -0.867441 1.592000 1.533527 19 1 0 -0.889010 -2.096266 1.125181 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114129 0.6907546 0.5918810 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 337.3100489446 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: "H:\Computation TS\Excercise_3\Ex_3_exo_TS_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000548 -0.000079 -0.000204 Ang= -0.07 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) = -0.372775020685E-02 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9999 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 -0.000000872 0.000005773 0.000000153 2 6 0.000003411 -0.000001769 -0.000004536 3 6 -0.000005111 0.000015264 0.000005300 4 6 -0.000034637 -0.000009053 -0.000000011 5 6 0.000006946 -0.000002882 -0.000007695 6 6 -0.000004187 -0.000005064 0.000002197 7 1 0.000001826 -0.000000100 0.000000952 8 1 -0.000000045 -0.000000204 0.000000179 9 1 -0.000000144 -0.000000008 0.000000001 10 6 0.000013130 -0.000003531 0.000001475 11 6 0.000024060 0.000006991 0.000013911 12 1 -0.000000294 0.000000201 0.000000204 13 1 0.000000098 0.000000174 -0.000000016 14 1 -0.000008757 0.000000568 -0.000019034 15 8 -0.000011650 -0.000011627 0.000001668 16 16 0.000019213 -0.000006179 0.000029356 17 8 0.000008432 0.000001467 -0.000006491 18 1 -0.000002397 -0.000001183 -0.000005124 19 1 -0.000009023 0.000011164 -0.000012489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034637 RMS 0.000009650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088707 RMS 0.000019675 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 --- -0.04116 -0.00024 0.00586 0.00838 0.01075 Eigenvalues --- 0.01505 0.01727 0.01920 0.02259 0.02280 Eigenvalues --- 0.02352 0.02622 0.02809 0.03038 0.03188 Eigenvalues --- 0.03435 0.05982 0.07403 0.07968 0.08810 Eigenvalues --- 0.09543 0.10343 0.10716 0.10942 0.11153 Eigenvalues --- 0.11203 0.13478 0.14784 0.14943 0.16359 Eigenvalues --- 0.18419 0.21466 0.25322 0.26237 0.26416 Eigenvalues --- 0.26608 0.27223 0.27449 0.27682 0.28042 Eigenvalues --- 0.30678 0.40068 0.40736 0.43360 0.44841 Eigenvalues --- 0.49202 0.60675 0.64284 0.67978 0.70954 Eigenvalues --- 0.85578 Eigenvectors required to have negative eigenvalues: R14 D27 D22 D29 D19 1 0.68852 0.31584 -0.28564 0.26021 -0.24184 R18 A29 R19 D35 R9 1 -0.15287 0.14878 0.14842 -0.13022 -0.11430 RFO step: Lambda0=6.766477788D-09 Lambda=-2.39278103D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06756446 RMS(Int)= 0.02740736 Iteration 2 RMS(Cart)= 0.04593374 RMS(Int)= 0.00225473 Iteration 3 RMS(Cart)= 0.00214090 RMS(Int)= 0.00094155 Iteration 4 RMS(Cart)= 0.00000136 RMS(Int)= 0.00094155 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00094155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55902 0.00000 0.00000 0.00029 0.00028 2.55929 R2 2.73633 0.00001 0.00000 -0.00148 -0.00140 2.73493 R3 2.05540 0.00000 0.00000 -0.00010 -0.00010 2.05530 R4 2.75657 0.00000 0.00000 0.00053 0.00044 2.75700 R5 2.06101 0.00000 0.00000 0.00014 0.00014 2.06115 R6 2.75784 -0.00001 0.00000 -0.00375 -0.00384 2.75400 R7 2.58994 -0.00003 0.00000 0.00371 0.00371 2.59365 R8 2.76109 0.00000 0.00000 0.00059 0.00060 2.76170 R9 2.59241 -0.00002 0.00000 0.00301 0.00301 2.59541 R10 2.55917 0.00000 0.00000 0.00016 0.00025 2.55942 R11 2.05839 0.00000 0.00000 0.00032 0.00032 2.05871 R12 2.06011 0.00000 0.00000 -0.00005 -0.00005 2.06006 R13 2.04805 0.00000 0.00000 0.00064 0.00064 2.04869 R14 3.92585 -0.00002 0.00000 -0.04723 -0.04790 3.87795 R15 2.04830 -0.00001 0.00000 -0.00207 -0.00051 2.04779 R16 2.05048 -0.00001 0.00000 -0.00183 -0.00183 2.04866 R17 2.04581 -0.00001 0.00000 0.00271 0.00271 2.04852 R18 2.74752 -0.00001 0.00000 -0.00333 -0.00333 2.74419 R19 4.17143 0.00000 0.00000 -0.17376 -0.17390 3.99753 R20 2.69828 -0.00001 0.00000 -0.00811 -0.00811 2.69017 A1 2.09759 0.00000 0.00000 -0.00134 -0.00159 2.09600 A2 2.12716 0.00000 0.00000 0.00040 0.00047 2.12763 A3 2.05843 0.00000 0.00000 0.00097 0.00103 2.05946 A4 2.12386 -0.00001 0.00000 0.00314 0.00272 2.12659 A5 2.11724 0.00000 0.00000 -0.00238 -0.00222 2.11503 A6 2.04202 0.00000 0.00000 -0.00090 -0.00074 2.04128 A7 2.06225 0.00001 0.00000 -0.00116 -0.00163 2.06063 A8 2.10297 0.00004 0.00000 -0.01056 -0.01036 2.09261 A9 2.11017 -0.00005 0.00000 0.01030 0.01050 2.12067 A10 2.05097 0.00000 0.00000 -0.00009 -0.00066 2.05031 A11 2.12254 -0.00002 0.00000 0.00540 0.00532 2.12786 A12 2.10302 0.00002 0.00000 -0.00949 -0.00951 2.09351 A13 2.12249 -0.00001 0.00000 0.00216 0.00199 2.12448 A14 2.04208 0.00000 0.00000 -0.00074 -0.00065 2.04142 A15 2.11845 0.00000 0.00000 -0.00146 -0.00138 2.11707 A16 2.10878 0.00000 0.00000 -0.00134 -0.00144 2.10734 A17 2.05331 0.00000 0.00000 0.00104 0.00108 2.05439 A18 2.12109 0.00000 0.00000 0.00030 0.00034 2.12144 A19 2.13122 0.00001 0.00000 -0.00827 -0.00863 2.12260 A20 1.67306 -0.00009 0.00000 0.10882 0.10916 1.78222 A21 2.16436 0.00000 0.00000 -0.00517 -0.00576 2.15860 A22 1.72885 0.00006 0.00000 -0.02611 -0.02643 1.70241 A23 1.97823 -0.00001 0.00000 0.00987 0.01047 1.98869 A24 2.14661 0.00001 0.00000 -0.00865 -0.00873 2.13788 A25 2.12634 0.00001 0.00000 -0.00810 -0.00818 2.11816 A26 1.94797 0.00000 0.00000 0.00967 0.00958 1.95755 A27 2.12823 -0.00006 0.00000 0.02002 0.01703 2.14526 A28 1.87599 -0.00004 0.00000 0.11605 0.12090 1.99689 A29 2.24690 0.00001 0.00000 0.03036 0.03036 2.27726 D1 0.02043 0.00000 0.00000 -0.01838 -0.01841 0.00202 D2 -3.13280 0.00000 0.00000 -0.03359 -0.03358 3.11681 D3 -3.12318 0.00000 0.00000 -0.00174 -0.00176 -3.12495 D4 0.00677 0.00000 0.00000 -0.01695 -0.01693 -0.01016 D5 0.00484 0.00000 0.00000 -0.02329 -0.02331 -0.01847 D6 -3.13759 0.00000 0.00000 -0.01712 -0.01709 3.12850 D7 -3.13481 0.00000 0.00000 -0.03928 -0.03931 3.10907 D8 0.00595 0.00000 0.00000 -0.03312 -0.03310 -0.02715 D9 -0.02953 -0.00001 0.00000 0.06200 0.06207 0.03254 D10 -3.03858 0.00001 0.00000 0.07324 0.07324 -2.96534 D11 3.12322 -0.00001 0.00000 0.07659 0.07664 -3.08332 D12 0.11417 0.00001 0.00000 0.08783 0.08781 0.20198 D13 0.01405 0.00001 0.00000 -0.06385 -0.06381 -0.04976 D14 -3.00432 0.00002 0.00000 -0.02462 -0.02441 -3.02874 D15 3.02254 0.00000 0.00000 -0.07680 -0.07684 2.94569 D16 0.00416 0.00001 0.00000 -0.03756 -0.03744 -0.03329 D17 0.10154 0.00002 0.00000 0.03668 0.03659 0.13814 D18 1.92626 0.00004 0.00000 0.07630 0.07664 2.00290 D19 -2.88346 -0.00001 0.00000 0.06552 0.06515 -2.81831 D20 -2.90384 0.00003 0.00000 0.04917 0.04916 -2.85468 D21 -1.07912 0.00005 0.00000 0.08878 0.08920 -0.98992 D22 0.39435 0.00000 0.00000 0.07800 0.07771 0.47206 D23 0.01006 0.00000 0.00000 0.02540 0.02541 0.03548 D24 3.13212 0.00000 0.00000 0.02300 0.02298 -3.12808 D25 3.02989 -0.00001 0.00000 -0.01228 -0.01209 3.01780 D26 -0.13124 -0.00001 0.00000 -0.01468 -0.01453 -0.14576 D27 -0.49636 0.00001 0.00000 -0.04635 -0.04633 -0.54270 D28 3.04841 -0.00002 0.00000 -0.02646 -0.02648 3.02193 D29 2.77207 0.00002 0.00000 -0.00665 -0.00663 2.76544 D30 0.03366 -0.00001 0.00000 0.01323 0.01322 0.04688 D31 -0.02014 0.00000 0.00000 0.01890 0.01895 -0.00119 D32 3.12232 0.00000 0.00000 0.01249 0.01249 3.13482 D33 -3.14134 -0.00001 0.00000 0.02139 0.02148 -3.11986 D34 0.00112 0.00000 0.00000 0.01498 0.01503 0.01614 D35 0.98909 -0.00002 0.00000 -0.29008 -0.28972 0.69937 D36 -3.13200 -0.00002 0.00000 -0.27630 -0.27542 2.87577 D37 1.81951 0.00000 0.00000 0.41133 0.40697 2.22648 D38 1.33116 0.00000 0.00000 0.31384 0.31820 1.64936 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.560371 0.001800 NO RMS Displacement 0.093596 0.001200 NO Predicted change in Energy=-7.189592D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.003243 0.277333 -0.613252 2 6 0 2.142115 1.200555 -0.123046 3 6 0 0.896132 0.819157 0.533137 4 6 0 0.610605 -0.601345 0.689776 5 6 0 1.566599 -1.548126 0.119297 6 6 0 2.699058 -1.132787 -0.496659 7 1 0 0.056548 2.796788 0.476762 8 1 0 3.939532 0.560051 -1.089013 9 1 0 2.364262 2.266844 -0.180778 10 6 0 -0.042110 1.776218 0.828924 11 6 0 -0.592812 -1.050845 1.175631 12 1 0 1.338439 -2.607637 0.229854 13 1 0 3.413310 -1.841742 -0.915731 14 1 0 -1.177417 -0.488054 1.894507 15 8 0 -1.611564 1.226876 -0.373674 16 16 0 -1.997628 -0.157118 -0.584137 17 8 0 -3.262549 -0.795131 -0.444541 18 1 0 -0.836905 1.635363 1.551934 19 1 0 -0.838007 -2.106728 1.186243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354320 0.000000 3 C 2.459207 1.458943 0.000000 4 C 2.862634 2.500609 1.457356 0.000000 5 C 2.435750 2.818723 2.494958 1.461426 0.000000 6 C 1.447261 2.427810 2.849755 2.460019 1.354389 7 H 4.027257 2.693941 2.149210 3.449588 4.613709 8 H 1.087619 2.138702 3.458437 3.949011 3.396356 9 H 2.133890 1.090713 2.181944 3.472706 3.909004 10 C 3.687913 2.451219 1.372499 2.469454 3.760688 11 C 4.230340 3.772956 2.475209 1.373433 2.454829 12 H 3.435907 3.908038 3.468506 2.183227 1.089423 13 H 2.179479 3.391144 3.939008 3.459970 2.137249 14 H 4.934835 4.235707 2.803878 2.158989 3.435804 15 O 4.717572 3.762129 2.697607 3.067793 4.247868 16 S 5.019792 4.381022 3.251963 2.936506 3.890172 17 O 6.359151 5.770313 4.566882 4.040489 4.919917 18 H 4.612918 3.445167 2.169691 2.800261 4.238382 19 H 4.865916 4.640419 3.463320 2.147355 2.689338 6 7 8 9 10 6 C 0.000000 7 H 4.834456 0.000000 8 H 2.180679 4.746811 0.000000 9 H 3.430651 2.457385 2.493895 0.000000 10 C 4.211114 1.084119 4.583777 2.655341 0.000000 11 C 3.693193 3.964135 5.316554 4.646633 2.900994 12 H 2.134077 5.559858 4.305734 4.998149 4.634974 13 H 1.090135 5.892609 2.464862 4.303619 5.298432 14 H 4.600045 3.784554 6.015238 4.943658 2.747966 15 O 4.915750 2.443453 5.636581 4.114114 2.052122 16 S 4.797754 3.751094 6.001592 5.006434 3.091696 17 O 5.971389 4.976654 7.356754 6.411417 4.313325 18 H 4.935830 1.817459 5.562845 3.694391 1.083643 19 H 4.036279 5.034686 5.925654 5.590296 3.979749 11 12 13 14 15 11 C 0.000000 12 H 2.654774 0.000000 13 H 4.587846 2.490793 0.000000 14 H 1.084103 3.686901 5.550197 0.000000 15 O 2.937042 4.875475 5.912665 2.876475 0.000000 16 S 2.422610 4.218645 5.676809 2.631718 1.452165 17 O 3.133343 4.990900 6.773810 3.148526 2.611376 18 H 2.723399 4.948037 6.020295 2.177660 2.115402 19 H 1.084031 2.429507 4.749969 1.799151 3.760938 16 17 18 19 16 S 0.000000 17 O 1.423577 0.000000 18 H 3.020442 3.972023 0.000000 19 H 2.877490 3.202835 3.759918 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 3.007676 0.230630 -0.665746 2 6 0 2.160945 1.180703 -0.202506 3 6 0 0.921473 0.837493 0.486284 4 6 0 0.626998 -0.572796 0.705952 5 6 0 1.567252 -1.550549 0.162179 6 6 0 2.694056 -1.170794 -0.486257 7 1 0 0.096816 2.818124 0.359223 8 1 0 3.939288 0.485374 -1.165864 9 1 0 2.390660 2.241747 -0.307717 10 6 0 -0.004867 1.813948 0.754955 11 6 0 -0.572880 -0.991487 1.226825 12 1 0 1.332331 -2.602575 0.319965 13 1 0 3.396638 -1.902589 -0.885318 14 1 0 -1.142711 -0.394362 1.929687 15 8 0 -1.595602 1.228432 -0.401737 16 16 0 -1.995547 -0.159789 -0.548939 17 8 0 -3.263348 -0.780692 -0.365278 18 1 0 -0.790358 1.710015 1.494201 19 1 0 -0.826230 -2.043898 1.284849 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9513521 0.6805745 0.5823853 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 335.7562289904 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: "H:\Computation TS\Excercise_3\Ex_3_exo_TS_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.011112 -0.005128 -0.001018 Ang= 1.41 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) = -0.133426849015E-02 A.U. after 17 cycles NFock= 16 Conv=0.67D-08 -V/T= 1.0000 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 0.000171772 0.001276829 0.000807030 2 6 0.001032832 -0.000210952 -0.000940520 3 6 -0.002050659 0.003916700 -0.001512275 4 6 -0.008270595 -0.002495412 -0.000845785 5 6 0.002106613 -0.000577558 -0.000337046 6 6 -0.000878855 -0.001271714 0.000318954 7 1 -0.000403476 0.000213147 0.000791966 8 1 -0.000115302 -0.000017196 -0.000132784 9 1 -0.000455786 0.000001162 -0.000808833 10 6 0.004502663 -0.001038910 0.005702350 11 6 0.005576878 0.000221063 0.002066891 12 1 -0.000103144 0.000046291 -0.000206103 13 1 0.000040128 0.000043997 0.000162552 14 1 -0.001824132 0.000473519 -0.003815161 15 8 0.000170266 -0.004517603 -0.004666749 16 16 -0.001043130 0.002200286 0.001190903 17 8 0.002837707 0.000002566 0.002096078 18 1 -0.000583636 0.000166092 0.000544946 19 1 -0.000710144 0.001567692 -0.000416411 ------------------------------------------------------------------- Cartesian Forces: Max 0.008270595 RMS 0.002231691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011613510 RMS 0.002526073 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04115 0.00537 0.00693 0.00855 0.01080 Eigenvalues --- 0.01507 0.01727 0.01920 0.02259 0.02281 Eigenvalues --- 0.02358 0.02655 0.02809 0.03039 0.03193 Eigenvalues --- 0.03437 0.05971 0.07382 0.07968 0.08778 Eigenvalues --- 0.09537 0.10342 0.10716 0.10941 0.11152 Eigenvalues --- 0.11202 0.13466 0.14781 0.14939 0.16347 Eigenvalues --- 0.18408 0.21451 0.25293 0.26236 0.26413 Eigenvalues --- 0.26607 0.27216 0.27447 0.27680 0.28042 Eigenvalues --- 0.30702 0.40068 0.40724 0.43391 0.44844 Eigenvalues --- 0.49230 0.60806 0.64276 0.67976 0.70963 Eigenvalues --- 0.86114 Eigenvectors required to have negative eigenvalues: R14 D27 D22 D29 D19 1 0.68777 0.31391 -0.28113 0.26017 -0.23812 R18 A29 D35 R19 R9 1 -0.15290 0.14984 -0.14150 0.13989 -0.11417 RFO step: Lambda0=1.363793985D-05 Lambda=-3.50972452D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06110116 RMS(Int)= 0.00642798 Iteration 2 RMS(Cart)= 0.00812488 RMS(Int)= 0.00039348 Iteration 3 RMS(Cart)= 0.00015924 RMS(Int)= 0.00038296 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00038296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55929 -0.00025 0.00000 0.00016 0.00016 2.55945 R2 2.73493 0.00167 0.00000 0.00075 0.00080 2.73573 R3 2.05530 -0.00005 0.00000 0.00000 0.00000 2.05530 R4 2.75700 0.00050 0.00000 -0.00120 -0.00125 2.75575 R5 2.06115 -0.00005 0.00000 -0.00017 -0.00017 2.06098 R6 2.75400 0.00073 0.00000 0.00225 0.00220 2.75620 R7 2.59365 -0.00460 0.00000 -0.00147 -0.00147 2.59217 R8 2.76170 0.00118 0.00000 -0.00075 -0.00074 2.76095 R9 2.59541 -0.00417 0.00000 -0.00179 -0.00179 2.59362 R10 2.55942 -0.00042 0.00000 -0.00005 0.00001 2.55943 R11 2.05871 -0.00004 0.00000 -0.00031 -0.00031 2.05840 R12 2.06006 -0.00006 0.00000 0.00003 0.00003 2.06008 R13 2.04869 -0.00009 0.00000 -0.00011 -0.00011 2.04858 R14 3.87795 -0.00120 0.00000 0.01879 0.01846 3.89640 R15 2.04779 -0.00076 0.00000 -0.00041 0.00018 2.04797 R16 2.04866 -0.00130 0.00000 0.00145 0.00145 2.05011 R17 2.04852 -0.00137 0.00000 -0.00260 -0.00260 2.04592 R18 2.74419 -0.00305 0.00000 0.00412 0.00412 2.74831 R19 3.99753 0.00187 0.00000 0.11983 0.11985 4.11738 R20 2.69017 -0.00232 0.00000 0.00542 0.00542 2.69559 A1 2.09600 0.00035 0.00000 0.00140 0.00126 2.09726 A2 2.12763 -0.00017 0.00000 -0.00053 -0.00049 2.12714 A3 2.05946 -0.00018 0.00000 -0.00073 -0.00068 2.05878 A4 2.12659 -0.00086 0.00000 -0.00212 -0.00236 2.12422 A5 2.11503 0.00043 0.00000 0.00153 0.00164 2.11667 A6 2.04128 0.00042 0.00000 0.00078 0.00089 2.04216 A7 2.06063 0.00087 0.00000 0.00215 0.00184 2.06247 A8 2.09261 0.00520 0.00000 0.00968 0.00980 2.10241 A9 2.12067 -0.00614 0.00000 -0.01019 -0.01008 2.11060 A10 2.05031 -0.00021 0.00000 0.00109 0.00074 2.05105 A11 2.12786 -0.00198 0.00000 -0.00511 -0.00514 2.12272 A12 2.09351 0.00212 0.00000 0.00819 0.00819 2.10170 A13 2.12448 -0.00051 0.00000 -0.00174 -0.00185 2.12263 A14 2.04142 0.00025 0.00000 0.00072 0.00077 2.04219 A15 2.11707 0.00028 0.00000 0.00111 0.00115 2.11822 A16 2.10734 0.00042 0.00000 0.00127 0.00122 2.10856 A17 2.05439 -0.00022 0.00000 -0.00079 -0.00077 2.05363 A18 2.12144 -0.00020 0.00000 -0.00046 -0.00043 2.12100 A19 2.12260 0.00164 0.00000 0.00529 0.00509 2.12769 A20 1.78222 -0.01161 0.00000 -0.08286 -0.08272 1.69950 A21 2.15860 0.00093 0.00000 0.00570 0.00566 2.16426 A22 1.70241 0.00731 0.00000 0.02066 0.02043 1.72284 A23 1.98869 -0.00198 0.00000 -0.00812 -0.00804 1.98066 A24 2.13788 0.00128 0.00000 0.00803 0.00796 2.14584 A25 2.11816 0.00097 0.00000 0.00729 0.00723 2.12539 A26 1.95755 -0.00070 0.00000 -0.00874 -0.00881 1.94875 A27 2.14526 -0.00791 0.00000 -0.01069 -0.01171 2.13355 A28 1.99689 -0.00523 0.00000 -0.08100 -0.07942 1.91748 A29 2.27726 0.00157 0.00000 -0.01873 -0.01873 2.25853 D1 0.00202 0.00055 0.00000 0.01439 0.01436 0.01638 D2 3.11681 0.00013 0.00000 0.02327 0.02326 3.14007 D3 -3.12495 0.00042 0.00000 0.00281 0.00279 -3.12216 D4 -0.01016 0.00000 0.00000 0.01169 0.01170 0.00154 D5 -0.01847 0.00053 0.00000 0.01626 0.01624 -0.00222 D6 3.12850 -0.00004 0.00000 0.01077 0.01079 3.13930 D7 3.10907 0.00066 0.00000 0.02739 0.02736 3.13643 D8 -0.02715 0.00009 0.00000 0.02190 0.02191 -0.00523 D9 0.03254 -0.00169 0.00000 -0.04805 -0.04799 -0.01545 D10 -2.96534 -0.00068 0.00000 -0.05980 -0.05982 -3.02516 D11 -3.08332 -0.00128 0.00000 -0.05659 -0.05655 -3.13987 D12 0.20198 -0.00028 0.00000 -0.06834 -0.06837 0.13361 D13 -0.04976 0.00172 0.00000 0.05065 0.05068 0.00092 D14 -3.02874 0.00203 0.00000 0.02059 0.02073 -3.00801 D15 2.94569 0.00170 0.00000 0.06434 0.06429 3.00998 D16 -0.03329 0.00200 0.00000 0.03427 0.03434 0.00105 D17 0.13814 0.00249 0.00000 -0.01846 -0.01857 0.11957 D18 2.00290 0.00403 0.00000 -0.04925 -0.04900 1.95390 D19 -2.81831 -0.00139 0.00000 -0.03749 -0.03773 -2.85604 D20 -2.85468 0.00290 0.00000 -0.03173 -0.03178 -2.88646 D21 -0.98992 0.00443 0.00000 -0.06253 -0.06222 -1.05214 D22 0.47206 -0.00099 0.00000 -0.05077 -0.05094 0.42111 D23 0.03548 -0.00076 0.00000 -0.02270 -0.02269 0.01279 D24 -3.12808 -0.00019 0.00000 -0.01852 -0.01853 3.13657 D25 3.01780 -0.00145 0.00000 0.00547 0.00560 3.02340 D26 -0.14576 -0.00088 0.00000 0.00965 0.00975 -0.13601 D27 -0.54270 0.00325 0.00000 0.04159 0.04159 -0.50111 D28 3.02193 -0.00107 0.00000 0.02451 0.02449 3.04642 D29 2.76544 0.00378 0.00000 0.01148 0.01150 2.77694 D30 0.04688 -0.00054 0.00000 -0.00560 -0.00560 0.04128 D31 -0.00119 -0.00042 0.00000 -0.01143 -0.01139 -0.01258 D32 3.13482 0.00018 0.00000 -0.00574 -0.00573 3.12909 D33 -3.11986 -0.00101 0.00000 -0.01578 -0.01572 -3.13558 D34 0.01614 -0.00042 0.00000 -0.01008 -0.01006 0.00609 D35 0.69937 -0.00034 0.00000 0.18869 0.18861 0.88798 D36 2.87577 0.00039 0.00000 0.17598 0.17620 3.05197 D37 2.22648 -0.00347 0.00000 -0.25698 -0.25897 1.96751 D38 1.64936 -0.00184 0.00000 -0.20584 -0.20386 1.44550 Item Value Threshold Converged? Maximum Force 0.011614 0.000450 NO RMS Force 0.002526 0.000300 NO Maximum Displacement 0.372874 0.001800 NO RMS Displacement 0.064438 0.001200 NO Predicted change in Energy=-2.178154D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.002392 0.281738 -0.608861 2 6 0 2.127630 1.204601 -0.142470 3 6 0 0.886867 0.818834 0.519549 4 6 0 0.591865 -0.603120 0.654823 5 6 0 1.566174 -1.548919 0.115561 6 6 0 2.710306 -1.129926 -0.475868 7 1 0 0.056659 2.803307 0.556579 8 1 0 3.936865 0.566265 -1.087110 9 1 0 2.329995 2.272554 -0.231827 10 6 0 -0.043667 1.767420 0.859995 11 6 0 -0.619985 -1.045253 1.123502 12 1 0 1.339908 -2.608748 0.225359 13 1 0 3.441651 -1.837195 -0.867440 14 1 0 -1.229758 -0.472942 1.814572 15 8 0 -1.507925 1.192040 -0.472773 16 16 0 -1.962840 -0.185251 -0.578767 17 8 0 -3.230934 -0.748068 -0.247225 18 1 0 -0.850349 1.599829 1.564030 19 1 0 -0.874005 -2.097495 1.143605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354402 0.000000 3 C 2.457077 1.458279 0.000000 4 C 2.861907 2.502420 1.458520 0.000000 5 C 2.436968 2.822000 2.496181 1.461033 0.000000 6 C 1.447686 2.429131 2.848411 2.458410 1.354394 7 H 4.048939 2.708036 2.151454 3.449616 4.627635 8 H 1.087620 2.138492 3.456534 3.948521 3.397146 9 H 2.134859 1.090624 2.181854 3.475162 3.912513 10 C 3.693679 2.456875 1.371719 2.462815 3.760835 11 C 4.228901 3.770135 2.471878 1.372487 2.459454 12 H 3.437249 3.911193 3.469886 2.183243 1.089260 13 H 2.179378 3.391866 3.937658 3.458542 2.137010 14 H 4.934943 4.232756 2.797476 2.163394 3.444067 15 O 4.603274 3.650551 2.618972 2.983821 4.160418 16 S 4.987235 4.342118 3.214858 2.867555 3.846507 17 O 6.328162 5.704218 4.472070 3.930457 4.877009 18 H 4.615456 3.454954 2.172283 2.785611 4.225194 19 H 4.874252 4.644097 3.463392 2.149613 2.704123 6 7 8 9 10 6 C 0.000000 7 H 4.855730 0.000000 8 H 2.180626 4.770961 0.000000 9 H 3.432355 2.464009 2.494987 0.000000 10 C 4.214678 1.084061 4.591146 2.661110 0.000000 11 C 3.695401 3.948502 5.314948 4.641890 2.883177 12 H 2.134625 5.571963 4.306677 5.001640 4.633346 13 H 1.090149 5.917793 2.463761 4.304629 5.303275 14 H 4.604546 3.737810 6.016120 4.939367 2.708736 15 O 4.815081 2.470560 5.514956 3.994395 2.061889 16 S 4.768783 3.781384 5.969062 4.958791 3.092925 17 O 5.957888 4.905776 7.335545 6.328375 4.208597 18 H 4.928591 1.812727 5.569041 3.713792 1.083738 19 H 4.050452 5.022807 5.934321 5.590595 3.963264 11 12 13 14 15 11 C 0.000000 12 H 2.663148 0.000000 13 H 4.592157 2.491350 0.000000 14 H 1.084869 3.700061 5.556657 0.000000 15 O 2.888254 4.800368 5.816385 2.842796 0.000000 16 S 2.332506 4.174698 5.658690 2.519573 1.454343 17 O 2.963827 4.957627 6.789275 2.886418 2.604545 18 H 2.691393 4.929644 6.012192 2.122052 2.178822 19 H 1.082655 2.450707 4.768327 1.793301 3.719620 16 17 18 19 16 S 0.000000 17 O 1.426445 0.000000 18 H 3.002620 3.802691 0.000000 19 H 2.794423 3.051307 3.721226 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 3.004729 0.239802 -0.614161 2 6 0 2.140253 1.183677 -0.171234 3 6 0 0.893944 0.828314 0.497354 4 6 0 0.581854 -0.586470 0.665475 5 6 0 1.545714 -1.556167 0.150422 6 6 0 2.695682 -1.164784 -0.448556 7 1 0 0.087311 2.822800 0.486159 8 1 0 3.943275 0.501912 -1.097222 9 1 0 2.355432 2.246761 -0.285301 10 6 0 -0.025795 1.795601 0.813661 11 6 0 -0.635905 -1.003072 1.142156 12 1 0 1.306700 -2.610365 0.284689 13 1 0 3.419195 -1.889682 -0.822022 14 1 0 -1.239934 -0.407475 1.818437 15 8 0 -1.494666 1.206390 -0.507942 16 16 0 -1.965742 -0.167532 -0.582370 17 8 0 -3.240958 -0.707337 -0.240055 18 1 0 -0.835529 1.654188 1.519935 19 1 0 -0.902439 -2.051467 1.186521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9930062 0.6950552 0.5932884 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 337.3169160286 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: "H:\Computation TS\Excercise_3\Ex_3_exo_TS_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.003305 0.004770 0.002197 Ang= -0.71 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) = -0.351286988649E-02 A.U. after 17 cycles NFock= 16 Conv=0.52D-08 -V/T= 0.9999 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 0.000129200 -0.000251972 0.000167645 2 6 -0.000272627 0.000036474 0.000087244 3 6 0.000426326 -0.000728392 -0.000269917 4 6 0.001123541 0.000487727 -0.000428358 5 6 -0.000214633 0.000109541 0.000322954 6 6 0.000126201 0.000234644 -0.000142779 7 1 -0.000083873 0.000091985 0.000242135 8 1 -0.000027466 0.000003389 -0.000069692 9 1 -0.000145136 0.000014535 -0.000277994 10 6 -0.000827964 0.000234008 0.000430961 11 6 -0.000942951 -0.000066647 -0.000282390 12 1 -0.000014767 -0.000008719 -0.000023315 13 1 0.000056063 -0.000009276 0.000087140 14 1 0.000045399 0.000040945 0.000273373 15 8 0.001741056 0.000406999 -0.000401804 16 16 -0.001133233 -0.000161812 -0.001281062 17 8 0.000068794 -0.000226938 0.001034591 18 1 -0.000106681 -0.000031390 0.000376582 19 1 0.000052752 -0.000175101 0.000154685 ------------------------------------------------------------------- Cartesian Forces: Max 0.001741056 RMS 0.000472582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001136331 RMS 0.000268644 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 --- -0.04245 0.00541 0.00684 0.00852 0.01081 Eigenvalues --- 0.01517 0.01727 0.01923 0.02262 0.02281 Eigenvalues --- 0.02352 0.02657 0.02814 0.03037 0.03189 Eigenvalues --- 0.03448 0.05982 0.07404 0.07966 0.08816 Eigenvalues --- 0.09548 0.10343 0.10716 0.10942 0.11153 Eigenvalues --- 0.11203 0.13479 0.14784 0.14942 0.16359 Eigenvalues --- 0.18422 0.21474 0.25334 0.26237 0.26415 Eigenvalues --- 0.26608 0.27222 0.27448 0.27681 0.28042 Eigenvalues --- 0.30683 0.40076 0.40740 0.43390 0.44857 Eigenvalues --- 0.49245 0.60875 0.64283 0.67977 0.70968 Eigenvalues --- 0.86242 Eigenvectors required to have negative eigenvalues: R14 D27 D22 D29 D19 1 -0.67914 -0.31595 0.27867 -0.26382 0.23763 R18 A29 D35 R19 A28 1 0.15439 -0.15278 0.14858 -0.13077 -0.11598 RFO step: Lambda0=1.764543258D-05 Lambda=-4.14928068D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03126490 RMS(Int)= 0.00126211 Iteration 2 RMS(Cart)= 0.00143645 RMS(Int)= 0.00008064 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00008063 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55945 0.00010 0.00000 -0.00089 -0.00089 2.55856 R2 2.73573 -0.00021 0.00000 0.00110 0.00110 2.73683 R3 2.05530 0.00001 0.00000 0.00015 0.00015 2.05545 R4 2.75575 -0.00018 0.00000 0.00188 0.00188 2.75762 R5 2.06098 0.00001 0.00000 0.00010 0.00010 2.06108 R6 2.75620 -0.00044 0.00000 0.00265 0.00265 2.75885 R7 2.59217 0.00055 0.00000 -0.00389 -0.00389 2.58829 R8 2.76095 -0.00024 0.00000 0.00071 0.00071 2.76167 R9 2.59362 0.00086 0.00000 -0.00261 -0.00261 2.59101 R10 2.55943 0.00014 0.00000 -0.00067 -0.00066 2.55877 R11 2.05840 0.00001 0.00000 0.00008 0.00008 2.05849 R12 2.06008 0.00001 0.00000 0.00002 0.00002 2.06010 R13 2.04858 0.00001 0.00000 -0.00080 -0.00080 2.04777 R14 3.89640 -0.00018 0.00000 0.04801 0.04797 3.94437 R15 2.04797 0.00003 0.00000 -0.00002 0.00010 2.04807 R16 2.05011 0.00017 0.00000 0.00027 0.00027 2.05038 R17 2.04592 0.00016 0.00000 0.00007 0.00007 2.04599 R18 2.74831 0.00072 0.00000 -0.00302 -0.00302 2.74529 R19 4.11738 0.00025 0.00000 0.04722 0.04720 4.16457 R20 2.69559 0.00027 0.00000 0.00199 0.00199 2.69758 A1 2.09726 -0.00005 0.00000 0.00045 0.00044 2.09770 A2 2.12714 0.00002 0.00000 0.00015 0.00016 2.12730 A3 2.05878 0.00003 0.00000 -0.00060 -0.00059 2.05818 A4 2.12422 0.00000 0.00000 0.00018 0.00016 2.12438 A5 2.11667 0.00000 0.00000 0.00043 0.00044 2.11711 A6 2.04216 0.00000 0.00000 -0.00052 -0.00052 2.04165 A7 2.06247 0.00003 0.00000 -0.00107 -0.00109 2.06138 A8 2.10241 -0.00016 0.00000 -0.00136 -0.00135 2.10106 A9 2.11060 0.00015 0.00000 0.00252 0.00253 2.11313 A10 2.05105 0.00010 0.00000 0.00008 0.00005 2.05110 A11 2.12272 -0.00012 0.00000 0.00012 0.00012 2.12283 A12 2.10170 0.00004 0.00000 0.00089 0.00089 2.10259 A13 2.12263 -0.00002 0.00000 0.00015 0.00014 2.12276 A14 2.04219 0.00001 0.00000 -0.00052 -0.00051 2.04168 A15 2.11822 0.00001 0.00000 0.00034 0.00034 2.11857 A16 2.10856 -0.00006 0.00000 0.00008 0.00007 2.10863 A17 2.05363 0.00003 0.00000 -0.00043 -0.00043 2.05320 A18 2.12100 0.00003 0.00000 0.00035 0.00035 2.12135 A19 2.12769 0.00000 0.00000 0.00318 0.00315 2.13085 A20 1.69950 0.00029 0.00000 -0.01952 -0.01948 1.68002 A21 2.16426 -0.00020 0.00000 -0.00069 -0.00078 2.16349 A22 1.72284 -0.00030 0.00000 0.00502 0.00503 1.72787 A23 1.98066 0.00016 0.00000 -0.00046 -0.00044 1.98022 A24 2.14584 -0.00011 0.00000 0.00091 0.00089 2.14673 A25 2.12539 -0.00003 0.00000 0.00195 0.00193 2.12732 A26 1.94875 0.00002 0.00000 0.00057 0.00055 1.94930 A27 2.13355 0.00035 0.00000 0.00106 0.00070 2.13424 A28 1.91748 0.00000 0.00000 -0.02736 -0.02689 1.89058 A29 2.25853 -0.00018 0.00000 -0.00942 -0.00942 2.24911 D1 0.01638 0.00004 0.00000 0.00308 0.00309 0.01947 D2 3.14007 0.00008 0.00000 0.00936 0.00936 -3.13375 D3 -3.12216 0.00000 0.00000 -0.00150 -0.00150 -3.12365 D4 0.00154 0.00004 0.00000 0.00478 0.00478 0.00632 D5 -0.00222 0.00005 0.00000 0.00796 0.00796 0.00574 D6 3.13930 0.00004 0.00000 0.00756 0.00756 -3.13633 D7 3.13643 0.00009 0.00000 0.01236 0.01237 -3.13439 D8 -0.00523 0.00008 0.00000 0.01196 0.01197 0.00673 D9 -0.01545 -0.00014 0.00000 -0.01423 -0.01422 -0.02967 D10 -3.02516 -0.00022 0.00000 -0.01523 -0.01523 -3.04039 D11 -3.13987 -0.00018 0.00000 -0.02026 -0.02025 3.12306 D12 0.13361 -0.00026 0.00000 -0.02126 -0.02126 0.11235 D13 0.00092 0.00014 0.00000 0.01444 0.01444 0.01536 D14 -3.00801 0.00004 0.00000 0.00504 0.00504 -3.00297 D15 3.00998 0.00020 0.00000 0.01514 0.01514 3.02513 D16 0.00105 0.00010 0.00000 0.00575 0.00575 0.00680 D17 0.11957 -0.00019 0.00000 -0.01688 -0.01687 0.10270 D18 1.95390 -0.00035 0.00000 -0.02309 -0.02307 1.93082 D19 -2.85604 0.00008 0.00000 -0.03270 -0.03272 -2.88876 D20 -2.88646 -0.00027 0.00000 -0.01763 -0.01762 -2.90409 D21 -1.05214 -0.00043 0.00000 -0.02384 -0.02382 -1.07596 D22 0.42111 0.00001 0.00000 -0.03345 -0.03347 0.38764 D23 0.01279 -0.00006 0.00000 -0.00416 -0.00416 0.00863 D24 3.13657 -0.00006 0.00000 -0.00613 -0.00613 3.13044 D25 3.02340 0.00002 0.00000 0.00506 0.00506 3.02846 D26 -0.13601 0.00003 0.00000 0.00309 0.00309 -0.13292 D27 -0.50111 -0.00013 0.00000 0.01198 0.01198 -0.48913 D28 3.04642 0.00021 0.00000 0.00130 0.00130 3.04772 D29 2.77694 -0.00024 0.00000 0.00238 0.00238 2.77932 D30 0.04128 0.00010 0.00000 -0.00830 -0.00830 0.03298 D31 -0.01258 -0.00004 0.00000 -0.00721 -0.00721 -0.01979 D32 3.12909 -0.00003 0.00000 -0.00680 -0.00680 3.12229 D33 -3.13558 -0.00004 0.00000 -0.00515 -0.00515 -3.14073 D34 0.00609 -0.00003 0.00000 -0.00473 -0.00473 0.00136 D35 0.88798 0.00051 0.00000 0.07603 0.07609 0.96407 D36 3.05197 0.00051 0.00000 0.07535 0.07539 3.12737 D37 1.96751 -0.00114 0.00000 -0.14435 -0.14465 1.82286 D38 1.44550 -0.00100 0.00000 -0.11880 -0.11851 1.32699 Item Value Threshold Converged? Maximum Force 0.001136 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.173060 0.001800 NO RMS Displacement 0.031104 0.001200 NO Predicted change in Energy=-2.105265D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.005687 0.285335 -0.604707 2 6 0 2.123592 1.204548 -0.146353 3 6 0 0.884466 0.814117 0.518180 4 6 0 0.592772 -0.610492 0.647702 5 6 0 1.576593 -1.552121 0.117465 6 6 0 2.723299 -1.128211 -0.464599 7 1 0 0.061393 2.800511 0.580938 8 1 0 3.937755 0.573358 -1.085728 9 1 0 2.314495 2.273484 -0.248858 10 6 0 -0.043254 1.760086 0.865243 11 6 0 -0.617517 -1.057343 1.111876 12 1 0 1.355160 -2.612901 0.228351 13 1 0 3.464480 -1.832017 -0.843744 14 1 0 -1.235984 -0.485213 1.795555 15 8 0 -1.487147 1.184573 -0.527834 16 16 0 -1.996807 -0.173872 -0.600948 17 8 0 -3.253351 -0.684316 -0.155646 18 1 0 -0.864745 1.580176 1.548904 19 1 0 -0.870035 -2.110029 1.129434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353933 0.000000 3 C 2.457655 1.459272 0.000000 4 C 2.862376 2.503659 1.459922 0.000000 5 C 2.437230 2.822771 2.497739 1.461411 0.000000 6 C 1.448269 2.429546 2.849526 2.458534 1.354043 7 H 4.049782 2.707160 2.151081 3.452791 4.632068 8 H 1.087699 2.138227 3.457320 3.949075 3.397119 9 H 2.134739 1.090677 2.182449 3.476417 3.913304 10 C 3.692112 2.455030 1.369662 2.464040 3.762153 11 C 4.228126 3.770009 2.472001 1.371106 2.459223 12 H 3.437732 3.912009 3.471312 2.183285 1.089304 13 H 2.179635 3.391912 3.938698 3.458792 2.136909 14 H 4.934245 4.232381 2.795756 2.162778 3.444542 15 O 4.582587 3.630890 2.618383 2.988345 4.158415 16 S 5.023528 4.368567 3.245043 2.907865 3.896778 17 O 6.349602 5.699071 4.452064 3.929819 4.914879 18 H 4.614639 3.456175 2.170017 2.781285 4.221426 19 H 4.875062 4.644981 3.464467 2.149530 2.705796 6 7 8 9 10 6 C 0.000000 7 H 4.859398 0.000000 8 H 2.180835 4.771181 0.000000 9 H 3.432957 2.458209 2.495146 0.000000 10 C 4.214801 1.083635 4.589449 2.657778 0.000000 11 C 3.694773 3.952955 5.314052 4.641412 2.885916 12 H 2.134547 5.577023 4.306837 5.002481 4.635106 13 H 1.090158 5.922081 2.463407 4.304823 5.303588 14 H 4.604092 3.735567 6.015807 4.939225 2.707296 15 O 4.804251 2.497720 5.487659 3.964346 2.087272 16 S 4.817546 3.805259 6.001032 4.969994 3.115490 17 O 6.001070 4.865604 7.359266 6.305409 4.161975 18 H 4.925810 1.812155 5.569468 3.717552 1.083792 19 H 4.051784 5.028102 5.934842 5.590716 3.966251 11 12 13 14 15 11 C 0.000000 12 H 2.663049 0.000000 13 H 4.592088 2.491666 0.000000 14 H 1.085012 3.700974 5.556450 0.000000 15 O 2.910515 4.803264 5.806740 2.872178 0.000000 16 S 2.369964 4.227562 5.712622 2.533577 1.452747 17 O 2.948454 5.010516 6.849814 2.813645 2.598220 18 H 2.684888 4.924808 6.009161 2.112933 2.203798 19 H 1.082691 2.452819 4.770612 1.793784 3.739220 16 17 18 19 16 S 0.000000 17 O 1.427498 0.000000 18 H 2.996683 3.706596 0.000000 19 H 2.830643 3.060111 3.713973 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 3.011543 0.272241 -0.599873 2 6 0 2.132287 1.197468 -0.148210 3 6 0 0.889321 0.815606 0.514129 4 6 0 0.590654 -0.607076 0.648845 5 6 0 1.571754 -1.555495 0.125713 6 6 0 2.722199 -1.139374 -0.454588 7 1 0 0.075238 2.806019 0.565813 8 1 0 3.946414 0.553900 -1.079218 9 1 0 2.328439 2.265063 -0.254699 10 6 0 -0.035091 1.767318 0.854246 11 6 0 -0.623115 -1.046351 1.111159 12 1 0 1.345083 -2.614758 0.240453 13 1 0 3.461293 -1.848209 -0.828405 14 1 0 -1.241046 -0.468446 1.790451 15 8 0 -1.477309 1.192475 -0.540841 16 16 0 -1.993006 -0.163911 -0.609721 17 8 0 -3.253265 -0.666646 -0.166150 18 1 0 -0.859514 1.594133 1.536110 19 1 0 -0.880543 -2.097778 1.132440 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0023178 0.6880850 0.5897780 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 337.0256235209 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: "H:\Computation TS\Excercise_3\Ex_3_exo_TS_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.007903 -0.000411 -0.001636 Ang= -0.93 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) = -0.372642475338E-02 A.U. after 16 cycles NFock= 15 Conv=0.71D-08 -V/T= 0.9999 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 -0.000046456 0.000357536 0.000038254 2 6 0.000332379 -0.000072980 -0.000239771 3 6 -0.000475875 0.001208854 -0.000121042 4 6 -0.001864657 -0.000685772 0.000250520 5 6 0.000427825 -0.000156848 -0.000252334 6 6 -0.000230632 -0.000329622 0.000120768 7 1 -0.000106904 0.000032240 0.000131508 8 1 -0.000005376 -0.000004639 0.000011210 9 1 -0.000005372 -0.000012915 0.000003693 10 6 0.001248285 -0.000469941 0.000825094 11 6 0.001500827 0.000040658 0.000489517 12 1 -0.000004020 0.000013479 -0.000012168 13 1 -0.000012565 0.000011444 0.000000055 14 1 -0.000169521 -0.000014094 -0.000513034 15 8 -0.000827869 -0.001110060 -0.001102695 16 16 0.000252481 0.000731426 0.000983560 17 8 0.000188050 0.000120125 -0.000391079 18 1 -0.000122110 0.000083585 -0.000078646 19 1 -0.000078492 0.000257523 -0.000143410 ------------------------------------------------------------------- Cartesian Forces: Max 0.001864657 RMS 0.000542330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001254968 RMS 0.000282914 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04228 0.00514 0.00686 0.00854 0.01081 Eigenvalues --- 0.01515 0.01735 0.01917 0.02267 0.02274 Eigenvalues --- 0.02339 0.02615 0.02811 0.03040 0.03198 Eigenvalues --- 0.03446 0.05984 0.07406 0.07967 0.08810 Eigenvalues --- 0.09550 0.10343 0.10716 0.10942 0.11153 Eigenvalues --- 0.11203 0.13481 0.14784 0.14941 0.16360 Eigenvalues --- 0.18417 0.21471 0.25333 0.26237 0.26416 Eigenvalues --- 0.26608 0.27223 0.27449 0.27681 0.28042 Eigenvalues --- 0.30673 0.40075 0.40737 0.43385 0.44854 Eigenvalues --- 0.49239 0.60850 0.64284 0.67978 0.70967 Eigenvalues --- 0.86171 Eigenvectors required to have negative eigenvalues: R14 D27 D22 D29 D19 1 0.69717 0.31035 -0.28762 0.25455 -0.24596 R18 R19 A29 R9 D35 1 -0.15418 0.15272 0.14611 -0.11606 -0.10888 RFO step: Lambda0=3.165649684D-05 Lambda=-3.45815668D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00768154 RMS(Int)= 0.00008804 Iteration 2 RMS(Cart)= 0.00017615 RMS(Int)= 0.00000765 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55856 -0.00014 0.00000 0.00047 0.00047 2.55903 R2 2.73683 0.00030 0.00000 -0.00052 -0.00052 2.73631 R3 2.05545 -0.00001 0.00000 -0.00005 -0.00005 2.05540 R4 2.75762 0.00024 0.00000 -0.00109 -0.00109 2.75654 R5 2.06108 -0.00001 0.00000 -0.00007 -0.00007 2.06101 R6 2.75885 0.00062 0.00000 -0.00104 -0.00104 2.75781 R7 2.58829 -0.00076 0.00000 0.00168 0.00168 2.58997 R8 2.76167 0.00034 0.00000 -0.00061 -0.00061 2.76106 R9 2.59101 -0.00125 0.00000 0.00148 0.00148 2.59250 R10 2.55877 -0.00020 0.00000 0.00042 0.00042 2.55919 R11 2.05849 -0.00001 0.00000 -0.00010 -0.00010 2.05839 R12 2.06010 -0.00002 0.00000 0.00001 0.00001 2.06011 R13 2.04777 -0.00001 0.00000 0.00028 0.00028 2.04805 R14 3.94437 0.00045 0.00000 -0.01831 -0.01830 3.92607 R15 2.04807 -0.00003 0.00000 0.00023 0.00025 2.04832 R16 2.05038 -0.00023 0.00000 0.00014 0.00014 2.05052 R17 2.04599 -0.00023 0.00000 -0.00018 -0.00018 2.04581 R18 2.74529 -0.00098 0.00000 0.00235 0.00235 2.74764 R19 4.16457 0.00025 0.00000 0.00769 0.00768 4.17226 R20 2.69758 -0.00033 0.00000 0.00080 0.00080 2.69838 A1 2.09770 0.00007 0.00000 -0.00011 -0.00011 2.09759 A2 2.12730 -0.00004 0.00000 -0.00014 -0.00014 2.12716 A3 2.05818 -0.00004 0.00000 0.00026 0.00026 2.05844 A4 2.12438 -0.00001 0.00000 -0.00054 -0.00054 2.12384 A5 2.11711 0.00001 0.00000 0.00015 0.00015 2.11726 A6 2.04165 0.00000 0.00000 0.00039 0.00039 2.04204 A7 2.06138 -0.00004 0.00000 0.00091 0.00091 2.06229 A8 2.10106 0.00024 0.00000 0.00202 0.00202 2.10308 A9 2.11313 -0.00021 0.00000 -0.00310 -0.00310 2.11003 A10 2.05110 -0.00013 0.00000 -0.00013 -0.00013 2.05097 A11 2.12283 0.00016 0.00000 -0.00032 -0.00032 2.12251 A12 2.10259 -0.00003 0.00000 0.00046 0.00046 2.10305 A13 2.12276 0.00002 0.00000 -0.00029 -0.00029 2.12247 A14 2.04168 -0.00001 0.00000 0.00042 0.00042 2.04210 A15 2.11857 -0.00001 0.00000 -0.00012 -0.00012 2.11844 A16 2.10863 0.00009 0.00000 0.00016 0.00016 2.10879 A17 2.05320 -0.00004 0.00000 0.00012 0.00012 2.05332 A18 2.12135 -0.00004 0.00000 -0.00028 -0.00028 2.12108 A19 2.13085 0.00001 0.00000 0.00043 0.00043 2.13127 A20 1.68002 -0.00074 0.00000 -0.00765 -0.00766 1.67236 A21 2.16349 0.00029 0.00000 0.00096 0.00096 2.16445 A22 1.72787 0.00048 0.00000 0.00134 0.00134 1.72921 A23 1.98022 -0.00024 0.00000 -0.00211 -0.00212 1.97810 A24 2.14673 0.00019 0.00000 -0.00016 -0.00016 2.14657 A25 2.12732 0.00007 0.00000 -0.00104 -0.00104 2.12628 A26 1.94930 -0.00008 0.00000 -0.00148 -0.00149 1.94781 A27 2.13424 -0.00050 0.00000 -0.00652 -0.00653 2.12771 A28 1.89058 -0.00037 0.00000 -0.01571 -0.01568 1.87490 A29 2.24911 0.00017 0.00000 -0.00252 -0.00252 2.24659 D1 0.01947 0.00002 0.00000 0.00102 0.00102 0.02048 D2 -3.13375 0.00000 0.00000 0.00104 0.00104 -3.13270 D3 -3.12365 0.00002 0.00000 0.00046 0.00046 -3.12319 D4 0.00632 0.00000 0.00000 0.00049 0.00049 0.00681 D5 0.00574 0.00001 0.00000 -0.00092 -0.00092 0.00482 D6 -3.13633 0.00000 0.00000 -0.00129 -0.00129 -3.13762 D7 -3.13439 0.00001 0.00000 -0.00038 -0.00038 -3.13477 D8 0.00673 0.00000 0.00000 -0.00075 -0.00075 0.00598 D9 -0.02967 -0.00004 0.00000 0.00017 0.00017 -0.02951 D10 -3.04039 0.00000 0.00000 0.00188 0.00189 -3.03850 D11 3.12306 -0.00002 0.00000 0.00014 0.00014 3.12320 D12 0.11235 0.00002 0.00000 0.00186 0.00186 0.11421 D13 0.01536 0.00005 0.00000 -0.00143 -0.00143 0.01393 D14 -3.00297 0.00003 0.00000 -0.00146 -0.00146 -3.00442 D15 3.02513 0.00004 0.00000 -0.00275 -0.00275 3.02238 D16 0.00680 0.00002 0.00000 -0.00278 -0.00278 0.00402 D17 0.10270 0.00016 0.00000 -0.00113 -0.00113 0.10157 D18 1.93082 0.00024 0.00000 -0.00456 -0.00456 1.92626 D19 -2.88876 -0.00032 0.00000 0.00523 0.00523 -2.88352 D20 -2.90409 0.00019 0.00000 0.00032 0.00032 -2.90377 D21 -1.07596 0.00027 0.00000 -0.00311 -0.00311 -1.07907 D22 0.38764 -0.00029 0.00000 0.00668 0.00668 0.39433 D23 0.00863 -0.00003 0.00000 0.00159 0.00159 0.01022 D24 3.13044 -0.00001 0.00000 0.00182 0.00182 3.13225 D25 3.02846 0.00000 0.00000 0.00156 0.00156 3.03002 D26 -0.13292 0.00002 0.00000 0.00179 0.00179 -0.13113 D27 -0.48913 0.00042 0.00000 -0.00812 -0.00812 -0.49724 D28 3.04772 -0.00016 0.00000 0.00067 0.00066 3.04838 D29 2.77932 0.00041 0.00000 -0.00810 -0.00810 2.77121 D30 0.03298 -0.00017 0.00000 0.00068 0.00068 0.03366 D31 -0.01979 0.00000 0.00000 -0.00043 -0.00043 -0.02022 D32 3.12229 0.00001 0.00000 -0.00004 -0.00004 3.12225 D33 -3.14073 -0.00001 0.00000 -0.00068 -0.00068 -3.14141 D34 0.00136 0.00000 0.00000 -0.00029 -0.00029 0.00107 D35 0.96407 0.00027 0.00000 0.02691 0.02691 0.99097 D36 3.12737 0.00019 0.00000 0.02565 0.02565 -3.13017 D37 1.82286 0.00027 0.00000 -0.00424 -0.00428 1.81858 D38 1.32699 0.00036 0.00000 0.00384 0.00388 1.33088 Item Value Threshold Converged? Maximum Force 0.001255 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.036484 0.001800 NO RMS Displacement 0.007656 0.001200 NO Predicted change in Energy=-1.482014D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.005771 0.286101 -0.603112 2 6 0 2.122987 1.205407 -0.145537 3 6 0 0.883477 0.814252 0.516589 4 6 0 0.591100 -0.609720 0.645361 5 6 0 1.574373 -1.551284 0.114875 6 6 0 2.722259 -1.127153 -0.465220 7 1 0 0.053940 2.799240 0.579245 8 1 0 3.938742 0.574343 -1.082180 9 1 0 2.314066 2.274355 -0.247163 10 6 0 -0.048261 1.758067 0.862265 11 6 0 -0.620310 -1.055962 1.109514 12 1 0 1.352044 -2.612069 0.223400 13 1 0 3.463202 -1.831092 -0.844599 14 1 0 -1.234902 -0.486609 1.799098 15 8 0 -1.467841 1.175515 -0.538374 16 16 0 -1.986401 -0.181946 -0.588185 17 8 0 -3.252790 -0.671124 -0.145552 18 1 0 -0.868145 1.577998 1.548017 19 1 0 -0.872458 -2.108645 1.126791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354181 0.000000 3 C 2.456990 1.458697 0.000000 4 C 2.862134 2.503374 1.459371 0.000000 5 C 2.437291 2.822788 2.496892 1.461089 0.000000 6 C 1.447992 2.429436 2.848529 2.458244 1.354267 7 H 4.053040 2.710455 2.152262 3.451655 4.631890 8 H 1.087670 2.138343 3.456626 3.948812 3.397275 9 H 2.135020 1.090637 2.182155 3.476076 3.913276 10 C 3.693389 2.456708 1.370552 2.462163 3.760762 11 C 4.228791 3.770228 2.471970 1.371890 2.459935 12 H 3.437633 3.911980 3.470618 2.183228 1.089253 13 H 2.179464 3.391930 3.937722 3.458424 2.136951 14 H 4.934673 4.233195 2.797249 2.163457 3.444149 15 O 4.561627 3.612375 2.602336 2.971116 4.137297 16 S 5.014087 4.359788 3.232513 2.889314 3.879238 17 O 6.347852 5.693887 4.444489 3.924896 4.913655 18 H 4.615580 3.457430 2.171482 2.780341 4.220449 19 H 4.875246 4.644830 3.463955 2.149547 2.705847 6 7 8 9 10 6 C 0.000000 7 H 4.860801 0.000000 8 H 2.180725 4.775163 0.000000 9 H 3.432846 2.463052 2.495369 0.000000 10 C 4.214557 1.083784 4.591107 2.660446 0.000000 11 C 3.695621 3.949478 5.314731 4.641352 2.882209 12 H 2.134633 5.576195 4.306828 5.002405 4.633258 13 H 1.090163 5.923712 2.463474 4.304897 5.303378 14 H 4.603971 3.734428 6.016143 4.940170 2.706352 15 O 4.781691 2.490255 5.467017 3.949060 2.077586 16 S 4.804166 3.796492 5.993607 4.964245 3.102232 17 O 6.000947 4.848012 7.358438 6.298894 4.145561 18 H 4.925644 1.811130 5.570586 3.719416 1.083924 19 H 4.052137 5.024475 5.935118 5.590382 3.962415 11 12 13 14 15 11 C 0.000000 12 H 2.663990 0.000000 13 H 4.592869 2.491493 0.000000 14 H 1.085087 3.700363 5.555983 0.000000 15 O 2.900575 4.783078 5.783480 2.877619 0.000000 16 S 2.347827 4.208251 5.699439 2.521247 1.453990 17 O 2.941640 5.010777 6.851185 2.808484 2.598159 18 H 2.681689 4.923465 6.008916 2.111908 2.207862 19 H 1.082598 2.453153 4.770887 1.792864 3.730008 16 17 18 19 16 S 0.000000 17 O 1.427922 0.000000 18 H 2.985173 3.689615 0.000000 19 H 2.809658 3.057990 3.710631 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 3.010819 0.271701 -0.592102 2 6 0 2.130554 1.197432 -0.142701 3 6 0 0.885228 0.815404 0.513814 4 6 0 0.584313 -0.606484 0.645908 5 6 0 1.565349 -1.555279 0.124240 6 6 0 2.718777 -1.139485 -0.450875 7 1 0 0.066275 2.805112 0.564887 8 1 0 3.948028 0.553143 -1.066925 9 1 0 2.328072 2.264954 -0.246980 10 6 0 -0.043229 1.765517 0.850959 11 6 0 -0.632110 -1.044450 1.104804 12 1 0 1.336590 -2.614442 0.235214 13 1 0 3.457952 -1.848801 -0.823631 14 1 0 -1.247413 -0.469316 1.788936 15 8 0 -1.458128 1.185823 -0.555590 16 16 0 -1.983855 -0.168944 -0.603577 17 8 0 -3.255371 -0.649620 -0.166360 18 1 0 -0.867916 1.592355 1.532719 19 1 0 -0.890133 -2.095668 1.124337 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0121948 0.6908927 0.5919838 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 337.3274841983 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: "H:\Computation TS\Excercise_3\Ex_3_exo_TS_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000425 0.000875 0.000487 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) = -0.372770165268E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9999 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 0.000001829 -0.000017433 -0.000003018 2 6 -0.000017915 0.000002631 0.000008709 3 6 0.000027482 -0.000059273 0.000014837 4 6 0.000089189 0.000036524 -0.000022508 5 6 -0.000021684 0.000008303 0.000009302 6 6 0.000011922 0.000015829 -0.000005332 7 1 0.000008175 -0.000001801 -0.000005443 8 1 0.000000678 -0.000000115 0.000000241 9 1 0.000000603 0.000000617 0.000001102 10 6 -0.000072195 0.000017319 -0.000058281 11 6 -0.000059555 -0.000015633 0.000009502 12 1 -0.000000177 -0.000000487 0.000000769 13 1 0.000000105 -0.000000177 -0.000001258 14 1 -0.000000564 0.000008369 0.000010233 15 8 0.000038635 0.000064267 0.000075480 16 16 -0.000006688 -0.000036878 -0.000043558 17 8 -0.000008524 -0.000005476 0.000010288 18 1 0.000006933 -0.000004195 -0.000003660 19 1 0.000001753 -0.000012391 0.000002599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089189 RMS 0.000027845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065488 RMS 0.000014984 Search for a saddle point. Step number 7 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 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04375 0.00545 0.00719 0.00855 0.01080 Eigenvalues --- 0.01521 0.01751 0.01915 0.02267 0.02270 Eigenvalues --- 0.02322 0.02641 0.02822 0.03041 0.03193 Eigenvalues --- 0.03455 0.05983 0.07409 0.07971 0.08819 Eigenvalues --- 0.09560 0.10344 0.10717 0.10942 0.11154 Eigenvalues --- 0.11203 0.13484 0.14784 0.14942 0.16361 Eigenvalues --- 0.18428 0.21484 0.25353 0.26237 0.26416 Eigenvalues --- 0.26608 0.27223 0.27449 0.27681 0.28042 Eigenvalues --- 0.30724 0.40081 0.40739 0.43417 0.44862 Eigenvalues --- 0.49263 0.60944 0.64284 0.67980 0.70972 Eigenvalues --- 0.86457 Eigenvectors required to have negative eigenvalues: R14 D27 D22 D29 D19 1 0.69590 0.30918 -0.28738 0.25407 -0.24670 R18 R19 A29 R9 D35 1 -0.15512 0.14842 0.14622 -0.11723 -0.11269 RFO step: Lambda0=5.626163297D-08 Lambda=-2.17806447D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00077836 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55903 0.00001 0.00000 -0.00002 -0.00002 2.55902 R2 2.73631 -0.00002 0.00000 0.00002 0.00002 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75654 -0.00001 0.00000 0.00003 0.00003 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75781 -0.00003 0.00000 0.00003 0.00003 2.75785 R7 2.58997 0.00004 0.00000 -0.00003 -0.00003 2.58993 R8 2.76106 -0.00002 0.00000 0.00004 0.00004 2.76110 R9 2.59250 0.00007 0.00000 -0.00009 -0.00009 2.59240 R10 2.55919 0.00001 0.00000 -0.00002 -0.00002 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04805 0.00000 0.00000 -0.00001 -0.00001 2.04805 R14 3.92607 -0.00003 0.00000 -0.00010 -0.00010 3.92596 R15 2.04832 0.00000 0.00000 -0.00001 -0.00001 2.04830 R16 2.05052 0.00001 0.00000 -0.00003 -0.00003 2.05049 R17 2.04581 0.00001 0.00000 -0.00001 -0.00001 2.04580 R18 2.74764 0.00005 0.00000 -0.00011 -0.00011 2.74753 R19 4.17226 -0.00002 0.00000 -0.00107 -0.00107 4.17119 R20 2.69838 0.00001 0.00000 -0.00011 -0.00011 2.69828 A1 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A2 2.12716 0.00000 0.00000 0.00001 0.00001 2.12717 A3 2.05844 0.00000 0.00000 -0.00001 -0.00001 2.05843 A4 2.12384 0.00000 0.00000 0.00003 0.00003 2.12386 A5 2.11726 0.00000 0.00000 -0.00001 -0.00001 2.11725 A6 2.04204 0.00000 0.00000 -0.00002 -0.00002 2.04202 A7 2.06229 0.00000 0.00000 -0.00004 -0.00004 2.06225 A8 2.10308 -0.00001 0.00000 -0.00008 -0.00008 2.10299 A9 2.11003 0.00001 0.00000 0.00012 0.00012 2.11015 A10 2.05097 0.00001 0.00000 0.00001 0.00001 2.05097 A11 2.12251 -0.00001 0.00000 0.00001 0.00001 2.12252 A12 2.10305 0.00000 0.00000 -0.00002 -0.00002 2.10303 A13 2.12247 0.00000 0.00000 0.00001 0.00001 2.12248 A14 2.04210 0.00000 0.00000 -0.00003 -0.00003 2.04207 A15 2.11844 0.00000 0.00000 0.00001 0.00001 2.11846 A16 2.10879 0.00000 0.00000 -0.00001 -0.00001 2.10878 A17 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A18 2.12108 0.00000 0.00000 0.00002 0.00002 2.12109 A19 2.13127 0.00000 0.00000 -0.00005 -0.00005 2.13122 A20 1.67236 0.00004 0.00000 0.00068 0.00068 1.67304 A21 2.16445 -0.00002 0.00000 -0.00007 -0.00007 2.16437 A22 1.72921 -0.00003 0.00000 -0.00021 -0.00021 1.72901 A23 1.97810 0.00001 0.00000 0.00012 0.00012 1.97822 A24 2.14657 -0.00001 0.00000 0.00008 0.00008 2.14665 A25 2.12628 0.00000 0.00000 0.00010 0.00010 2.12638 A26 1.94781 0.00001 0.00000 0.00016 0.00016 1.94797 A27 2.12771 0.00003 0.00000 0.00051 0.00051 2.12822 A28 1.87490 0.00003 0.00000 0.00132 0.00133 1.87622 A29 2.24659 0.00000 0.00000 0.00038 0.00038 2.24698 D1 0.02048 0.00000 0.00000 -0.00004 -0.00004 0.02044 D2 -3.13270 0.00000 0.00000 -0.00008 -0.00008 -3.13279 D3 -3.12319 0.00000 0.00000 0.00002 0.00002 -3.12318 D4 0.00681 0.00000 0.00000 -0.00003 -0.00003 0.00678 D5 0.00482 0.00000 0.00000 0.00003 0.00003 0.00485 D6 -3.13762 0.00000 0.00000 0.00003 0.00003 -3.13759 D7 -3.13477 0.00000 0.00000 -0.00003 -0.00003 -3.13480 D8 0.00598 0.00000 0.00000 -0.00002 -0.00002 0.00595 D9 -0.02951 0.00000 0.00000 -0.00007 -0.00007 -0.02957 D10 -3.03850 0.00000 0.00000 -0.00008 -0.00008 -3.03858 D11 3.12320 0.00000 0.00000 -0.00003 -0.00003 3.12318 D12 0.11421 0.00000 0.00000 -0.00003 -0.00003 0.11418 D13 0.01393 0.00000 0.00000 0.00018 0.00018 0.01412 D14 -3.00442 0.00000 0.00000 0.00019 0.00019 -3.00423 D15 3.02238 0.00000 0.00000 0.00018 0.00018 3.02255 D16 0.00402 0.00000 0.00000 0.00018 0.00018 0.00420 D17 0.10157 -0.00001 0.00000 -0.00004 -0.00004 0.10153 D18 1.92626 -0.00002 0.00000 0.00015 0.00015 1.92641 D19 -2.88352 0.00002 0.00000 -0.00001 -0.00001 -2.88354 D20 -2.90377 -0.00002 0.00000 -0.00004 -0.00004 -2.90381 D21 -1.07907 -0.00002 0.00000 0.00015 0.00015 -1.07892 D22 0.39433 0.00001 0.00000 -0.00001 -0.00001 0.39432 D23 0.01022 0.00000 0.00000 -0.00020 -0.00020 0.01002 D24 3.13225 0.00000 0.00000 -0.00017 -0.00017 3.13209 D25 3.03002 0.00000 0.00000 -0.00020 -0.00020 3.02982 D26 -0.13113 0.00000 0.00000 -0.00017 -0.00017 -0.13130 D27 -0.49724 0.00000 0.00000 0.00101 0.00101 -0.49623 D28 3.04838 0.00000 0.00000 -0.00008 -0.00008 3.04831 D29 2.77121 0.00000 0.00000 0.00101 0.00101 2.77223 D30 0.03366 0.00000 0.00000 -0.00007 -0.00007 0.03358 D31 -0.02022 0.00000 0.00000 0.00010 0.00010 -0.02013 D32 3.12225 0.00000 0.00000 0.00009 0.00009 3.12234 D33 -3.14141 0.00000 0.00000 0.00006 0.00006 -3.14134 D34 0.00107 0.00000 0.00000 0.00006 0.00006 0.00113 D35 0.99097 -0.00002 0.00000 -0.00249 -0.00249 0.98849 D36 -3.13017 -0.00002 0.00000 -0.00241 -0.00241 -3.13258 D37 1.81858 0.00000 0.00000 0.00174 0.00174 1.82032 D38 1.33088 -0.00001 0.00000 0.00089 0.00089 1.33177 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003912 0.001800 NO RMS Displacement 0.000778 0.001200 YES Predicted change in Energy=-8.077234D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.005595 0.285999 -0.603413 2 6 0 2.122897 1.205322 -0.145730 3 6 0 0.883538 0.814235 0.516750 4 6 0 0.591206 -0.609753 0.645666 5 6 0 1.574469 -1.551353 0.115175 6 6 0 2.722188 -1.127261 -0.465252 7 1 0 0.054301 2.799291 0.579432 8 1 0 3.938451 0.574210 -1.082725 9 1 0 2.313948 2.274264 -0.247490 10 6 0 -0.048005 1.758164 0.862569 11 6 0 -0.620108 -1.055986 1.109931 12 1 0 1.352224 -2.612130 0.223966 13 1 0 3.463080 -1.831208 -0.844711 14 1 0 -1.235141 -0.486268 1.798796 15 8 0 -1.468948 1.176464 -0.536959 16 16 0 -1.986426 -0.181264 -0.588984 17 8 0 -3.252368 -0.672581 -0.147622 18 1 0 -0.867711 1.578168 1.548541 19 1 0 -0.872341 -2.108641 1.127291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354173 0.000000 3 C 2.457015 1.458711 0.000000 4 C 2.862140 2.503374 1.459389 0.000000 5 C 2.437284 2.822783 2.496929 1.461109 0.000000 6 C 1.448003 2.429442 2.848573 2.458259 1.354255 7 H 4.052887 2.710293 2.152211 3.451700 4.631906 8 H 1.087670 2.138340 3.456649 3.948816 3.397262 9 H 2.135007 1.090639 2.182159 3.476078 3.913272 10 C 3.693351 2.456647 1.370534 2.462248 3.760840 11 C 4.228735 3.770182 2.471951 1.371841 2.459898 12 H 3.437637 3.911975 3.470643 2.183230 1.089255 13 H 2.179469 3.391929 3.937763 3.458444 2.136949 14 H 4.934658 4.233093 2.797097 2.163446 3.444255 15 O 4.562772 3.613204 2.603019 2.972105 4.138678 16 S 5.013863 4.359545 3.232702 2.890009 3.879815 17 O 6.347340 5.693856 4.444967 3.925088 4.913213 18 H 4.615529 3.457355 2.171419 2.780399 4.220508 19 H 4.875247 4.644824 3.463969 2.149558 2.705888 6 7 8 9 10 6 C 0.000000 7 H 4.860740 0.000000 8 H 2.180727 4.774974 0.000000 9 H 3.432849 2.462815 2.495358 0.000000 10 C 4.214588 1.083780 4.591051 2.660340 0.000000 11 C 3.695568 3.949610 5.314672 4.641319 2.882348 12 H 2.134633 5.576239 4.306828 5.002402 4.633349 13 H 1.090161 5.923637 2.463465 4.304890 5.303406 14 H 4.604046 3.734221 6.016131 4.940026 2.706157 15 O 4.783086 2.490017 5.468139 3.949590 2.077531 16 S 4.804297 3.796508 5.993220 4.963814 3.102557 17 O 6.000245 4.849388 7.357770 6.299027 4.146920 18 H 4.925656 1.811193 5.570519 3.719305 1.083916 19 H 4.052153 5.024601 5.935114 5.590378 3.962548 11 12 13 14 15 11 C 0.000000 12 H 2.663947 0.000000 13 H 4.592823 2.491510 0.000000 14 H 1.085071 3.700518 5.556102 0.000000 15 O 2.901140 4.784503 5.784956 2.876647 0.000000 16 S 2.349101 4.209108 5.699547 2.521696 1.453931 17 O 2.942317 5.010209 6.850226 2.809353 2.598294 18 H 2.681875 4.923536 6.008931 2.111760 2.207298 19 H 1.082592 2.453200 4.770916 1.792941 3.730628 16 17 18 19 16 S 0.000000 17 O 1.427866 0.000000 18 H 2.985990 3.691806 0.000000 19 H 2.810973 3.058136 3.710800 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 3.010546 0.271602 -0.592931 2 6 0 2.130405 1.197383 -0.143415 3 6 0 0.885382 0.815475 0.513779 4 6 0 0.584618 -0.606420 0.646342 5 6 0 1.565592 -1.555294 0.124645 6 6 0 2.718714 -1.139581 -0.451114 7 1 0 0.066629 2.805215 0.564676 8 1 0 3.947527 0.552975 -1.068242 9 1 0 2.327814 2.264890 -0.248066 10 6 0 -0.042864 1.765713 0.851079 11 6 0 -0.631592 -1.044359 1.105679 12 1 0 1.336997 -2.614440 0.236129 13 1 0 3.457802 -1.848933 -0.823967 14 1 0 -1.247223 -0.468769 1.789107 15 8 0 -1.459382 1.186543 -0.553975 16 16 0 -1.983949 -0.168544 -0.603810 17 8 0 -3.254906 -0.651355 -0.167506 18 1 0 -0.867225 1.592705 1.533260 19 1 0 -0.889637 -2.095561 1.125541 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112918 0.6908579 0.5919429 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 337.3154522514 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: "H:\Computation TS\Excercise_3\Ex_3_exo_TS_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000044 -0.000039 Ang= -0.01 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) = -0.372778097704E-02 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9999 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 -0.000000064 -0.000000688 -0.000000385 2 6 -0.000000631 -0.000000045 0.000000141 3 6 0.000000583 -0.000002233 0.000000914 4 6 0.000004336 0.000001975 0.000000253 5 6 -0.000001297 0.000000323 -0.000000477 6 6 0.000000396 0.000000798 -0.000000180 7 1 0.000000408 -0.000000126 -0.000000327 8 1 0.000000032 0.000000003 -0.000000068 9 1 0.000000130 0.000000100 0.000000264 10 6 -0.000002203 0.000000459 -0.000002131 11 6 -0.000001957 0.000000196 -0.000000779 12 1 -0.000000019 -0.000000057 0.000000131 13 1 0.000000155 -0.000000060 0.000000087 14 1 0.000000647 0.000000185 0.000001905 15 8 0.000001956 0.000003591 0.000002767 16 16 0.000002285 -0.000003713 -0.000000248 17 8 -0.000003881 0.000000177 -0.000000402 18 1 -0.000000673 -0.000000570 -0.000000942 19 1 -0.000000203 -0.000000316 -0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004336 RMS 0.000001403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003892 RMS 0.000001106 Search for a saddle point. Step number 8 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 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04415 0.00525 0.00684 0.00838 0.01069 Eigenvalues --- 0.01507 0.01746 0.01915 0.02223 0.02273 Eigenvalues --- 0.02302 0.02677 0.02820 0.03029 0.03137 Eigenvalues --- 0.03452 0.05982 0.07406 0.07969 0.08821 Eigenvalues --- 0.09549 0.10343 0.10716 0.10942 0.11154 Eigenvalues --- 0.11203 0.13484 0.14784 0.14943 0.16362 Eigenvalues --- 0.18435 0.21501 0.25371 0.26237 0.26417 Eigenvalues --- 0.26608 0.27223 0.27449 0.27682 0.28043 Eigenvalues --- 0.30793 0.40087 0.40740 0.43461 0.44872 Eigenvalues --- 0.49291 0.61091 0.64284 0.67976 0.70980 Eigenvalues --- 0.86950 Eigenvectors required to have negative eigenvalues: R14 D27 D22 D19 D29 1 -0.70225 -0.30003 0.28753 0.25098 -0.24754 R18 R19 A29 R9 D30 1 0.15528 -0.14786 -0.14370 0.11686 0.11215 RFO step: Lambda0=2.180621864D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005262 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 2.55902 0.00000 0.00000 0.00000 0.00000 2.55901 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75785 0.00000 0.00000 0.00000 0.00000 2.75785 R7 2.58993 0.00000 0.00000 -0.00001 -0.00001 2.58993 R8 2.76110 0.00000 0.00000 0.00000 0.00000 2.76110 R9 2.59240 0.00000 0.00000 0.00000 0.00000 2.59240 R10 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R14 3.92596 0.00000 0.00000 0.00005 0.00005 3.92602 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R17 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R18 2.74753 0.00000 0.00000 0.00000 0.00000 2.74753 R19 4.17119 0.00000 0.00000 -0.00009 -0.00009 4.17110 R20 2.69828 0.00000 0.00000 0.00000 0.00000 2.69828 A1 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A2 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A4 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A5 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A6 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A7 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A8 2.10299 0.00000 0.00000 -0.00001 -0.00001 2.10299 A9 2.11015 0.00000 0.00000 0.00001 0.00001 2.11016 A10 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A11 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A12 2.10303 0.00000 0.00000 -0.00001 -0.00001 2.10302 A13 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A14 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A15 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.13122 0.00000 0.00000 0.00000 0.00000 2.13122 A20 1.67304 0.00000 0.00000 0.00002 0.00002 1.67306 A21 2.16437 0.00000 0.00000 0.00000 0.00000 2.16438 A22 1.72901 0.00000 0.00000 0.00002 0.00002 1.72903 A23 1.97822 0.00000 0.00000 0.00000 0.00000 1.97823 A24 2.14665 0.00000 0.00000 -0.00001 -0.00001 2.14664 A25 2.12638 0.00000 0.00000 0.00000 0.00000 2.12638 A26 1.94797 0.00000 0.00000 0.00001 0.00001 1.94798 A27 2.12822 0.00000 0.00000 0.00001 0.00001 2.12823 A28 1.87622 0.00000 0.00000 0.00001 0.00001 1.87623 A29 2.24698 0.00000 0.00000 -0.00001 -0.00001 2.24697 D1 0.02044 0.00000 0.00000 -0.00002 -0.00002 0.02042 D2 -3.13279 0.00000 0.00000 -0.00002 -0.00002 -3.13280 D3 -3.12318 0.00000 0.00000 -0.00001 -0.00001 -3.12319 D4 0.00678 0.00000 0.00000 -0.00001 -0.00001 0.00677 D5 0.00485 0.00000 0.00000 -0.00001 -0.00001 0.00484 D6 -3.13759 0.00000 0.00000 0.00000 0.00000 -3.13759 D7 -3.13480 0.00000 0.00000 -0.00001 -0.00001 -3.13481 D8 0.00595 0.00000 0.00000 -0.00001 -0.00001 0.00594 D9 -0.02957 0.00000 0.00000 0.00006 0.00006 -0.02952 D10 -3.03858 0.00000 0.00000 0.00008 0.00008 -3.03849 D11 3.12318 0.00000 0.00000 0.00005 0.00005 3.12323 D12 0.11418 0.00000 0.00000 0.00008 0.00008 0.11426 D13 0.01412 0.00000 0.00000 -0.00006 -0.00006 0.01405 D14 -3.00423 0.00000 0.00000 -0.00004 -0.00004 -3.00428 D15 3.02255 0.00000 0.00000 -0.00009 -0.00009 3.02246 D16 0.00420 0.00000 0.00000 -0.00007 -0.00007 0.00413 D17 0.10153 0.00000 0.00000 -0.00002 -0.00002 0.10150 D18 1.92641 0.00000 0.00000 0.00002 0.00002 1.92643 D19 -2.88354 0.00000 0.00000 -0.00006 -0.00006 -2.88359 D20 -2.90381 0.00000 0.00000 0.00000 0.00000 -2.90380 D21 -1.07892 0.00000 0.00000 0.00005 0.00005 -1.07887 D22 0.39432 0.00000 0.00000 -0.00003 -0.00003 0.39429 D23 0.01002 0.00000 0.00000 0.00004 0.00004 0.01006 D24 3.13209 0.00000 0.00000 0.00003 0.00003 3.13211 D25 3.02982 0.00000 0.00000 0.00002 0.00002 3.02983 D26 -0.13130 0.00000 0.00000 0.00001 0.00001 -0.13130 D27 -0.49623 0.00000 0.00000 0.00000 0.00000 -0.49624 D28 3.04831 0.00000 0.00000 -0.00002 -0.00002 3.04828 D29 2.77223 0.00000 0.00000 0.00002 0.00002 2.77225 D30 0.03358 0.00000 0.00000 0.00000 0.00000 0.03358 D31 -0.02013 0.00000 0.00000 0.00000 0.00000 -0.02013 D32 3.12234 0.00000 0.00000 -0.00001 -0.00001 3.12233 D33 -3.14134 0.00000 0.00000 0.00001 0.00001 -3.14133 D34 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D35 0.98849 0.00000 0.00000 -0.00002 -0.00002 0.98846 D36 -3.13258 0.00000 0.00000 -0.00001 -0.00001 -3.13259 D37 1.82032 0.00000 0.00000 0.00011 0.00011 1.82043 D38 1.33177 0.00000 0.00000 0.00010 0.00010 1.33187 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000165 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-4.799568D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3718 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3543 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0902 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0838 -DE/DX = 0.0 ! ! R14 R(10,15) 2.0775 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0851 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0826 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(15,18) 2.2073 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1831 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8777 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.9391 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6885 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3093 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9991 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1582 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4926 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.9028 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5121 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.6115 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4947 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6094 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0022 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3786 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8244 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6459 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5297 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.1099 -DE/DX = 0.0 ! ! A20 A(3,10,15) 95.8579 -DE/DX = 0.0 ! ! A21 A(3,10,18) 124.0095 -DE/DX = 0.0 ! ! A22 A(7,10,15) 99.0647 -DE/DX = 0.0 ! ! A23 A(7,10,18) 113.3438 -DE/DX = 0.0 ! ! A24 A(4,11,14) 122.9939 -DE/DX = 0.0 ! ! A25 A(4,11,19) 121.8326 -DE/DX = 0.0 ! ! A26 A(14,11,19) 111.6102 -DE/DX = 0.0 ! ! A27 A(10,15,16) 121.9383 -DE/DX = 0.0 ! ! A28 A(16,15,18) 107.4998 -DE/DX = 0.0 ! ! A29 A(15,16,17) 128.7423 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1713 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.4956 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.9448 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.3884 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2779 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7704 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.6106 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3411 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.6945 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -174.0976 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 178.9449 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.5418 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8089 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -172.13 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 173.1795 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2406 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 5.817 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 110.3752 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -165.2145 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -166.3758 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -61.8177 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 22.5927 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.574 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.4553 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 173.5957 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -7.523 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -28.4322 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) 174.6551 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 158.8369 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) 1.9241 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1533 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.897 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.9858 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.0645 -DE/DX = 0.0 ! ! D35 D(3,10,15,16) 56.6361 -DE/DX = 0.0 ! ! D36 D(7,10,15,16) -179.4835 -DE/DX = 0.0 ! ! D37 D(10,15,16,17) 104.2966 -DE/DX = 0.0 ! ! D38 D(18,15,16,17) 76.3048 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.005595 0.285999 -0.603413 2 6 0 2.122897 1.205322 -0.145730 3 6 0 0.883538 0.814235 0.516750 4 6 0 0.591206 -0.609753 0.645666 5 6 0 1.574469 -1.551353 0.115175 6 6 0 2.722188 -1.127261 -0.465252 7 1 0 0.054301 2.799291 0.579432 8 1 0 3.938451 0.574210 -1.082725 9 1 0 2.313948 2.274264 -0.247490 10 6 0 -0.048005 1.758164 0.862569 11 6 0 -0.620108 -1.055986 1.109931 12 1 0 1.352224 -2.612130 0.223966 13 1 0 3.463080 -1.831208 -0.844711 14 1 0 -1.235141 -0.486268 1.798796 15 8 0 -1.468948 1.176464 -0.536959 16 16 0 -1.986426 -0.181264 -0.588984 17 8 0 -3.252368 -0.672581 -0.147622 18 1 0 -0.867711 1.578168 1.548541 19 1 0 -0.872341 -2.108641 1.127291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354173 0.000000 3 C 2.457015 1.458711 0.000000 4 C 2.862140 2.503374 1.459389 0.000000 5 C 2.437284 2.822783 2.496929 1.461109 0.000000 6 C 1.448003 2.429442 2.848573 2.458259 1.354255 7 H 4.052887 2.710293 2.152211 3.451700 4.631906 8 H 1.087670 2.138340 3.456649 3.948816 3.397262 9 H 2.135007 1.090639 2.182159 3.476078 3.913272 10 C 3.693351 2.456647 1.370534 2.462248 3.760840 11 C 4.228735 3.770182 2.471951 1.371841 2.459898 12 H 3.437637 3.911975 3.470643 2.183230 1.089255 13 H 2.179469 3.391929 3.937763 3.458444 2.136949 14 H 4.934658 4.233093 2.797097 2.163446 3.444255 15 O 4.562772 3.613204 2.603019 2.972105 4.138678 16 S 5.013863 4.359545 3.232702 2.890009 3.879815 17 O 6.347340 5.693856 4.444967 3.925088 4.913213 18 H 4.615529 3.457355 2.171419 2.780399 4.220508 19 H 4.875247 4.644824 3.463969 2.149558 2.705888 6 7 8 9 10 6 C 0.000000 7 H 4.860740 0.000000 8 H 2.180727 4.774974 0.000000 9 H 3.432849 2.462815 2.495358 0.000000 10 C 4.214588 1.083780 4.591051 2.660340 0.000000 11 C 3.695568 3.949610 5.314672 4.641319 2.882348 12 H 2.134633 5.576239 4.306828 5.002402 4.633349 13 H 1.090161 5.923637 2.463465 4.304890 5.303406 14 H 4.604046 3.734221 6.016131 4.940026 2.706157 15 O 4.783086 2.490017 5.468139 3.949590 2.077531 16 S 4.804297 3.796508 5.993220 4.963814 3.102557 17 O 6.000245 4.849388 7.357770 6.299027 4.146920 18 H 4.925656 1.811193 5.570519 3.719305 1.083916 19 H 4.052153 5.024601 5.935114 5.590378 3.962548 11 12 13 14 15 11 C 0.000000 12 H 2.663947 0.000000 13 H 4.592823 2.491510 0.000000 14 H 1.085071 3.700518 5.556102 0.000000 15 O 2.901140 4.784503 5.784956 2.876647 0.000000 16 S 2.349101 4.209108 5.699547 2.521696 1.453931 17 O 2.942317 5.010209 6.850226 2.809353 2.598294 18 H 2.681875 4.923536 6.008931 2.111760 2.207298 19 H 1.082592 2.453200 4.770916 1.792941 3.730628 16 17 18 19 16 S 0.000000 17 O 1.427866 0.000000 18 H 2.985990 3.691806 0.000000 19 H 2.810973 3.058136 3.710800 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 3.010546 0.271602 -0.592931 2 6 0 2.130405 1.197383 -0.143415 3 6 0 0.885382 0.815475 0.513779 4 6 0 0.584618 -0.606420 0.646342 5 6 0 1.565592 -1.555294 0.124645 6 6 0 2.718714 -1.139581 -0.451114 7 1 0 0.066629 2.805215 0.564676 8 1 0 3.947527 0.552975 -1.068242 9 1 0 2.327814 2.264890 -0.248066 10 6 0 -0.042864 1.765713 0.851079 11 6 0 -0.631592 -1.044359 1.105679 12 1 0 1.336997 -2.614440 0.236129 13 1 0 3.457802 -1.848933 -0.823967 14 1 0 -1.247223 -0.468769 1.789107 15 8 0 -1.459382 1.186543 -0.553975 16 16 0 -1.983949 -0.168544 -0.603810 17 8 0 -3.254906 -0.651355 -0.167506 18 1 0 -0.867225 1.592705 1.533260 19 1 0 -0.889637 -2.095561 1.125541 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112918 0.6908579 0.5919429 ********************************************************************** 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 -- -1.16874 -1.10167 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10167 -1.08057 -1.01845 -0.99243 1 1 C 1S 0.00692 0.28448 -0.16339 0.35599 0.19453 2 1PX -0.00475 -0.10053 0.04688 -0.03778 -0.05233 3 1PY -0.00079 -0.01982 0.01452 -0.06050 0.13276 4 1PZ 0.00206 0.05061 -0.02434 0.01931 0.02718 5 2 C 1S 0.01234 0.31332 -0.14637 0.12576 0.39193 6 1PX -0.00714 -0.03504 -0.00818 0.14048 -0.02507 7 1PY -0.00487 -0.10196 0.05335 -0.09071 0.00508 8 1PZ 0.00258 0.01688 0.00182 -0.06991 0.01299 9 3 C 1S 0.04703 0.38664 -0.09382 -0.29620 0.27744 10 1PX -0.02075 0.01402 -0.05370 0.17129 0.05059 11 1PY -0.01161 -0.05883 0.02785 -0.02851 0.20612 12 1PZ 0.00198 -0.02346 0.01597 -0.07352 -0.03552 13 4 C 1S 0.06749 0.38693 -0.10604 -0.27092 -0.31981 14 1PX -0.02935 0.04239 -0.05034 0.15111 0.04395 15 1PY 0.00787 0.04435 0.00588 -0.07190 0.19086 16 1PZ -0.00165 -0.03435 0.01765 -0.06425 -0.00616 17 5 C 1S 0.02044 0.31353 -0.15231 0.15301 -0.36896 18 1PX -0.01011 0.00934 -0.02580 0.16206 0.04616 19 1PY 0.00878 0.11233 -0.04611 0.01500 -0.01341 20 1PZ 0.00328 -0.00476 0.01081 -0.07969 -0.02224 21 6 C 1S 0.00815 0.29040 -0.16790 0.37551 -0.14891 22 1PX -0.00532 -0.08267 0.03733 -0.01595 0.09562 23 1PY 0.00230 0.06404 -0.03371 0.06207 0.10133 24 1PZ 0.00229 0.04143 -0.01940 0.00851 -0.04710 25 7 H 1S 0.00919 0.06775 0.00091 -0.12345 0.14049 26 8 H 1S 0.00115 0.08087 -0.05037 0.13529 0.07827 27 9 H 1S 0.00348 0.09744 -0.04401 0.02715 0.18068 28 10 C 1S 0.03903 0.20250 0.00419 -0.35196 0.29782 29 1PX -0.00704 0.05692 -0.03669 -0.04905 0.08986 30 1PY -0.02376 -0.08028 0.00043 0.08843 -0.01652 31 1PZ -0.00396 -0.02787 -0.00590 0.00473 -0.03659 32 11 C 1S 0.09248 0.17710 -0.02939 -0.29953 -0.30794 33 1PX -0.01508 0.09345 -0.01914 -0.07319 -0.10422 34 1PY 0.02790 0.04498 0.00929 -0.06395 0.01430 35 1PZ -0.02721 -0.03524 0.00459 0.01836 0.03989 36 12 H 1S 0.00777 0.09560 -0.04690 0.04019 -0.16973 37 13 H 1S 0.00148 0.08376 -0.05254 0.14490 -0.06085 38 14 H 1S 0.05520 0.06382 -0.00561 -0.13607 -0.09488 39 15 O 1S 0.40300 0.17231 0.59207 0.15131 0.03337 40 1PX -0.10521 0.01916 -0.04834 -0.06494 0.01665 41 1PY -0.21447 -0.04578 -0.17578 -0.05215 0.01445 42 1PZ 0.01633 0.01603 -0.00724 -0.04665 0.01550 43 16 S 1S 0.62413 -0.03482 0.04121 0.03670 -0.00783 44 1PX -0.15323 0.15559 0.28712 -0.00748 -0.03910 45 1PY 0.12466 0.09541 0.32015 0.08973 0.01914 46 1PZ 0.11732 -0.01005 -0.05770 -0.04702 -0.01498 47 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 48 1D+1 -0.02966 0.01633 0.02716 -0.00320 -0.00484 49 1D-1 -0.01114 0.00665 0.01362 0.00006 0.00207 50 1D+2 0.00544 -0.02479 -0.07262 -0.01774 0.00298 51 1D-2 0.07480 -0.00617 0.00817 0.01074 0.00621 52 17 O 1S 0.47653 -0.24407 -0.49698 -0.03436 0.04954 53 1PX 0.23621 -0.07413 -0.13655 -0.01028 0.00386 54 1PY 0.11711 -0.02570 -0.02516 0.01212 0.00986 55 1PZ -0.06832 0.03244 0.05104 -0.00947 -0.00913 56 18 H 1S 0.03051 0.07831 0.01717 -0.15476 0.09022 57 19 H 1S 0.03373 0.05443 -0.01883 -0.10069 -0.13833 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74767 -0.71678 1 1 C 1S -0.25339 0.30968 0.09791 -0.16777 0.18873 2 1PX 0.03508 0.12680 0.06212 -0.05787 0.07495 3 1PY -0.20857 -0.13697 -0.22855 -0.06904 0.10495 4 1PZ -0.01927 -0.06664 -0.03096 0.02954 -0.03904 5 2 C 1S -0.29640 -0.17198 -0.28256 0.08110 -0.10916 6 1PX -0.14322 0.15735 -0.06829 -0.15534 0.19429 7 1PY 0.05004 -0.02312 -0.18796 0.05888 -0.06537 8 1PZ 0.07048 -0.08486 0.03767 0.08280 -0.10094 9 3 C 1S 0.10519 -0.20155 0.22712 0.13987 -0.15583 10 1PX -0.14443 -0.18321 -0.10338 0.08941 -0.12489 11 1PY 0.13547 0.11251 -0.28261 0.08294 -0.06003 12 1PZ 0.06295 0.08343 0.06119 -0.03756 0.06835 13 4 C 1S -0.15307 -0.16657 0.20027 -0.16260 0.13015 14 1PX 0.14890 -0.23833 0.02315 -0.05170 0.10685 15 1PY 0.04240 -0.03092 0.31806 0.09736 -0.10793 16 1PZ -0.06095 0.10572 0.00151 0.00068 -0.07645 17 5 C 1S 0.26834 -0.20911 -0.29715 -0.04865 0.12729 18 1PX 0.17806 0.11896 0.02563 0.16422 -0.19339 19 1PY -0.03351 -0.05228 0.20079 -0.04618 0.03842 20 1PZ -0.08746 -0.06514 -0.00814 -0.09060 0.09389 21 6 C 1S 0.30816 0.26575 0.10560 0.14540 -0.19176 22 1PX -0.08557 0.18384 0.14761 0.00135 -0.05210 23 1PY -0.16064 0.08742 0.17028 -0.11661 0.12763 24 1PZ 0.04254 -0.09418 -0.07207 -0.00368 0.02522 25 7 H 1S 0.17367 0.12867 -0.17568 -0.08341 0.13065 26 8 H 1S -0.12189 0.19839 0.04967 -0.12427 0.15278 27 9 H 1S -0.12272 -0.06708 -0.24895 0.04956 -0.06184 28 10 C 1S 0.37824 0.26300 -0.15398 -0.11641 0.20961 29 1PX 0.01655 -0.09877 0.03093 0.14312 -0.11431 30 1PY 0.00057 0.04045 -0.18317 -0.06416 0.09306 31 1PZ -0.00078 0.05377 0.00328 -0.01971 0.09786 32 11 C 1S -0.32729 0.32718 -0.16772 0.10094 -0.24094 33 1PX -0.03949 -0.09166 0.07833 -0.16432 0.11444 34 1PY 0.00042 0.01058 0.15467 0.00906 0.03072 35 1PZ 0.01143 0.05288 -0.03180 0.01547 -0.11700 36 12 H 1S 0.11189 -0.08052 -0.25494 -0.02145 0.06552 37 13 H 1S 0.15552 0.17756 0.05645 0.11267 -0.16631 38 14 H 1S -0.12880 0.21034 -0.07593 0.10791 -0.17717 39 15 O 1S 0.05049 -0.04617 -0.03668 -0.41145 -0.30345 40 1PX 0.03124 0.04679 -0.00922 -0.08624 -0.05598 41 1PY 0.03599 0.02006 -0.03588 -0.24658 -0.16210 42 1PZ 0.03222 0.06666 -0.02040 -0.03960 0.01663 43 16 S 1S -0.03710 0.01418 0.00794 0.41392 0.31697 44 1PX -0.04397 0.04526 -0.00498 0.07478 0.00701 45 1PY 0.01865 -0.04691 0.01637 -0.03753 -0.00532 46 1PZ -0.01788 0.06677 -0.02189 0.00016 -0.04348 47 1D 0 -0.00343 0.01118 -0.00360 0.00861 -0.00013 48 1D+1 -0.00511 0.00717 -0.00103 0.00661 0.00163 49 1D-1 0.00400 0.00232 0.00041 -0.00335 0.00608 50 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00242 51 1D-2 0.00601 -0.00887 0.00420 -0.00765 -0.00220 52 17 O 1S 0.06761 -0.04544 0.00982 -0.41214 -0.29641 53 1PX -0.00663 0.01564 -0.00521 0.19168 0.15646 54 1PY 0.00847 -0.01254 0.00732 0.05162 0.06853 55 1PZ -0.00957 0.02528 -0.01154 -0.04637 -0.07751 56 18 H 1S 0.16104 0.18874 -0.07485 -0.11663 0.17107 57 19 H 1S -0.14469 0.15787 -0.17706 0.06745 -0.15042 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54489 1 1 C 1S 0.04182 -0.02305 -0.19246 -0.01159 -0.01725 2 1PX 0.32492 -0.00225 -0.13981 0.00302 0.14041 3 1PY 0.04232 0.31659 -0.03662 -0.02909 0.02781 4 1PZ -0.16629 0.00450 0.07113 -0.09384 -0.02216 5 2 C 1S 0.00206 0.07563 0.17456 0.00557 0.01403 6 1PX -0.00479 0.25132 0.03363 -0.08449 -0.05738 7 1PY 0.27970 0.06209 0.22374 0.04685 0.00831 8 1PZ 0.00071 -0.12404 -0.01629 -0.08628 0.08610 9 3 C 1S 0.09592 -0.01551 -0.21244 -0.01719 0.06750 10 1PX -0.11849 -0.18832 0.11580 -0.07687 0.14033 11 1PY 0.14140 -0.20250 -0.13188 -0.00398 -0.14857 12 1PZ 0.05576 0.10834 -0.04903 -0.23940 0.02313 13 4 C 1S 0.10299 -0.02736 0.21073 0.00371 0.03514 14 1PX -0.15025 -0.07586 -0.14926 -0.06065 0.17245 15 1PY -0.07303 0.27014 -0.03600 -0.01856 0.08692 16 1PZ 0.06407 0.05655 0.06073 -0.23565 0.05456 17 5 C 1S 0.00751 0.07971 -0.17719 -0.00424 0.00148 18 1PX -0.12527 0.20476 0.06596 -0.09699 -0.06562 19 1PY -0.25009 -0.18300 0.20865 0.02377 -0.07552 20 1PZ 0.05740 -0.09876 -0.03373 -0.08257 0.11037 21 6 C 1S 0.03270 -0.03113 0.18268 0.00426 -0.02843 22 1PX 0.27514 -0.12697 0.10996 0.00957 0.16906 23 1PY -0.18981 -0.27659 -0.12774 0.00344 -0.10031 24 1PZ 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0.02013 0.07738 -0.01229 44 1PX -0.01564 0.05018 -0.02916 0.20613 -0.31404 45 1PY 0.03577 0.00323 0.01830 -0.30811 -0.12393 46 1PZ -0.10652 0.12519 -0.02459 0.27357 0.02472 47 1D 0 -0.01297 0.00985 -0.00221 0.01956 0.00900 48 1D+1 -0.00109 0.00387 0.00299 -0.01030 -0.02041 49 1D-1 -0.00620 0.01343 0.00594 0.00224 -0.00241 50 1D+2 -0.00130 0.00340 0.00630 0.03314 0.04816 51 1D-2 0.00734 0.00049 -0.00742 0.03786 -0.02841 52 17 O 1S 0.03600 0.03204 -0.02086 -0.06368 -0.31548 53 1PX -0.04660 -0.01049 0.00251 0.27864 0.38453 54 1PY 0.00606 -0.00708 0.03694 -0.20122 0.17811 55 1PZ -0.05934 0.09076 -0.04091 0.17364 -0.19020 56 18 H 1S -0.18784 0.15699 0.12322 -0.08731 0.08498 57 19 H 1S -0.07758 -0.20235 -0.17717 -0.01971 0.04168 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 1 1 C 1S -0.02297 -0.03169 0.03747 0.05231 0.02150 2 1PX 0.17136 0.28856 -0.16328 0.09459 0.01680 3 1PY -0.10717 -0.03476 -0.10611 0.05679 -0.30625 4 1PZ -0.05840 -0.13634 0.06924 -0.07941 0.14963 5 2 C 1S 0.02202 -0.06571 -0.00338 -0.07176 0.04170 6 1PX -0.15983 0.05984 0.04453 -0.07653 -0.06094 7 1PY 0.09069 0.44764 -0.00645 -0.10643 0.13166 8 1PZ 0.11883 -0.02130 -0.03987 -0.00668 0.19123 9 3 C 1S 0.02508 -0.03890 -0.03186 -0.00670 -0.05852 10 1PX 0.20675 -0.13897 -0.14172 0.08176 0.13450 11 1PY -0.06153 0.03759 0.26098 -0.05182 0.17107 12 1PZ -0.04434 0.09128 0.04450 -0.11529 0.11269 13 4 C 1S 0.02191 0.05036 -0.03270 0.02936 -0.03620 14 1PX 0.19951 0.19946 -0.21620 -0.09594 0.00941 15 1PY -0.03159 -0.01130 -0.16549 0.11225 -0.15910 16 1PZ -0.06473 -0.05141 0.09514 0.05435 0.16816 17 5 C 1S 0.02207 0.06662 0.00117 0.05271 0.06195 18 1PX -0.19071 0.11511 0.05730 0.08160 -0.08317 19 1PY -0.00741 0.43538 -0.00571 -0.11333 -0.10033 20 1PZ 0.12515 -0.02582 -0.03865 -0.04608 0.21007 21 6 C 1S -0.02332 0.02695 0.03763 -0.05882 0.00801 22 1PX 0.20300 -0.22863 -0.12251 -0.10160 0.11271 23 1PY 0.01517 0.07472 0.17681 -0.02857 0.30332 24 1PZ -0.07567 0.13370 0.05221 0.03698 0.10512 25 7 H 1S 0.00426 -0.01015 -0.11654 0.35521 -0.13450 26 8 H 1S 0.09390 0.19809 -0.12679 0.12681 -0.08607 27 9 H 1S 0.04870 0.29748 -0.00166 -0.11612 0.09892 28 10 C 1S -0.02898 -0.02076 -0.01276 -0.02966 -0.03303 29 1PX -0.12101 0.11885 0.16008 0.17491 -0.02597 30 1PY 0.07116 -0.04015 -0.19325 0.42930 -0.11917 31 1PZ 0.10512 -0.05701 -0.09982 -0.26520 0.13859 32 11 C 1S -0.04931 0.01753 0.00553 0.03641 -0.03573 33 1PX -0.14355 -0.15049 0.23126 -0.02179 0.04189 34 1PY 0.00276 0.00556 0.08245 0.42863 0.35500 35 1PZ 0.06614 0.12164 -0.08425 0.12041 0.14599 36 12 H 1S 0.05578 -0.28769 -0.01040 0.08339 0.13060 37 13 H 1S 0.10240 -0.16876 -0.14375 -0.08175 -0.11741 38 14 H 1S 0.08134 0.12168 -0.09430 0.22141 0.17231 39 15 O 1S -0.16459 0.02513 0.01461 -0.00381 0.05782 40 1PX -0.19829 -0.01108 -0.20883 -0.02432 0.17637 41 1PY -0.20191 0.03694 0.17311 0.03484 -0.02624 42 1PZ 0.33165 -0.03087 0.28039 -0.05413 -0.05889 43 16 S 1S -0.08460 -0.01278 -0.09969 -0.00940 0.04063 44 1PX 0.06164 -0.02731 -0.21434 -0.00941 0.10210 45 1PY 0.22070 -0.00731 0.14115 0.03332 -0.15832 46 1PZ 0.34472 0.01218 0.26334 0.04895 -0.03996 47 1D 0 0.02519 0.00338 0.01996 0.01325 -0.00744 48 1D+1 -0.00740 -0.00589 -0.02287 -0.00838 0.00145 49 1D-1 0.03561 -0.00643 0.02981 -0.00829 -0.01528 50 1D+2 -0.04120 0.00034 0.02529 0.00631 -0.00607 51 1D-2 -0.03920 -0.00125 -0.06339 -0.01591 0.05732 52 17 O 1S 0.08894 -0.02426 -0.14030 -0.00534 0.01099 53 1PX -0.13375 0.03735 0.13283 0.00413 0.10338 54 1PY 0.13584 0.01142 0.36544 0.06511 -0.26201 55 1PZ 0.40532 0.00887 0.15476 0.07314 -0.04534 56 18 H 1S 0.11013 -0.09509 -0.11408 -0.27053 0.09133 57 19 H 1S -0.00235 0.02403 -0.09945 -0.26705 -0.26892 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 1 1 C 1S -0.00074 0.02942 0.00120 0.01654 -0.00456 2 1PX 0.11173 0.29578 -0.13529 -0.05914 0.06690 3 1PY 0.17378 -0.04822 -0.01371 -0.28567 0.03158 4 1PZ 0.30566 -0.09929 -0.15152 0.10405 -0.00094 5 2 C 1S -0.03160 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0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823307 Mulliken charges: 1 1 C -0.221136 2 C -0.069784 3 C -0.142534 4 C 0.204498 5 C -0.259789 6 C -0.055107 7 H 0.147764 8 H 0.154486 9 H 0.143323 10 C -0.089181 11 C -0.543437 12 H 0.160586 13 H 0.141273 14 H 0.178582 15 O -0.638800 16 S 1.198138 17 O -0.633172 18 H 0.147595 19 H 0.176693 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066650 2 C 0.073539 3 C -0.142534 4 C 0.204498 5 C -0.099202 6 C 0.086166 10 C 0.206179 11 C -0.188162 15 O -0.638800 16 S 1.198138 17 O -0.633172 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8203 Y= 0.5585 Z= -0.3805 Tot= 2.9001 N-N= 3.373154522514D+02 E-N=-6.031476901874D+02 KE=-3.430471500662D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168740 -0.903633 2 O -1.101674 -1.079833 3 O -1.080568 -0.893077 4 O -1.018450 -1.014055 5 O -0.992433 -1.003332 6 O -0.905683 -0.908852 7 O -0.848905 -0.859793 8 O -0.775894 -0.777237 9 O -0.747673 -0.660444 10 O -0.716777 -0.679376 11 O -0.636858 -0.621374 12 O -0.613533 -0.578997 13 O -0.593757 -0.609628 14 O -0.561408 -0.453679 15 O -0.544895 -0.420798 16 O -0.540173 -0.425706 17 O -0.531518 -0.525533 18 O -0.518626 -0.427111 19 O -0.513116 -0.530804 20 O -0.496814 -0.469518 21 O -0.481658 -0.445774 22 O -0.457805 -0.442640 23 O -0.443669 -0.332504 24 O -0.436214 -0.436620 25 O -0.427617 -0.277552 26 O -0.401412 -0.384037 27 O -0.380393 -0.366198 28 O -0.343876 -0.288699 29 O -0.312837 -0.335553 30 V -0.038823 -0.289056 31 V -0.013119 -0.177985 32 V 0.022819 -0.163590 33 V 0.030637 -0.238931 34 V 0.040730 -0.195688 35 V 0.088663 -0.205882 36 V 0.100921 -0.068868 37 V 0.138642 -0.214490 38 V 0.140114 -0.210253 39 V 0.156064 -0.225795 40 V 0.165490 -0.197082 41 V 0.179586 -0.216208 42 V 0.185505 -0.207824 43 V 0.189863 -0.214368 44 V 0.203149 -0.217394 45 V 0.205692 -0.239002 46 V 0.209843 -0.244567 47 V 0.210878 -0.255899 48 V 0.212361 -0.238422 49 V 0.219696 -0.221977 50 V 0.221229 -0.212581 51 V 0.222686 -0.224490 52 V 0.234456 -0.256055 53 V 0.279223 -0.063809 54 V 0.288625 -0.119638 55 V 0.294519 -0.095715 56 V 0.299864 -0.102749 57 V 0.331069 -0.035812 Total kinetic energy from orbitals=-3.430471500662D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RPM6|ZDO|C8H8O2S1|TFI15|07-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,3.0055952667,0 .2859994545,-0.6034130312|C,2.1228969512,1.205321942,-0.1457301092|C,0 .8835383337,0.8142348206,0.5167501378|C,0.5912063656,-0.6097526049,0.6 456662747|C,1.5744694425,-1.5513531161,0.115175263|C,2.7221879823,-1.1 272609695,-0.4652520246|H,0.0543012633,2.7992909346,0.5794321114|H,3.9 384509189,0.5742096826,-1.0827252959|H,2.3139478998,2.2742640737,-0.24 74899792|C,-0.0480046385,1.7581636571,0.8625689956|C,-0.6201078414,-1. 0559861255,1.1099314082|H,1.3522244874,-2.6121299141,0.2239662814|H,3. 4630804285,-1.8312079824,-0.8447107479|H,-1.2351405142,-0.4862679777,1 .7987964912|O,-1.4689484942,1.1764639171,-0.5369590814|S,-1.9864261714 ,-0.1812637254,-0.5889835571|O,-3.2523676405,-0.6725809372,-0.14762199 33|H,-0.8677108108,1.5781681839,1.5485409232|H,-0.8723412285,-2.108641 3133,1.1272909331||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RM SD=9.377e-009|RMSF=1.403e-006|Dipole=1.1075521,0.2263074,-0.1548671|PG =C01 [X(C8H8O2S1)]||@ Ideas are like rabbits. You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 22:04:53 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: "H:\Computation TS\Excercise_3\Ex_3_exo_TS_opt_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.0055952667,0.2859994545,-0.6034130312 C,0,2.1228969512,1.205321942,-0.1457301092 C,0,0.8835383337,0.8142348206,0.5167501378 C,0,0.5912063656,-0.6097526049,0.6456662747 C,0,1.5744694425,-1.5513531161,0.115175263 C,0,2.7221879823,-1.1272609695,-0.4652520246 H,0,0.0543012633,2.7992909346,0.5794321114 H,0,3.9384509189,0.5742096826,-1.0827252959 H,0,2.3139478998,2.2742640737,-0.2474899792 C,0,-0.0480046385,1.7581636571,0.8625689956 C,0,-0.6201078414,-1.0559861255,1.1099314082 H,0,1.3522244874,-2.6121299141,0.2239662814 H,0,3.4630804285,-1.8312079824,-0.8447107479 H,0,-1.2351405142,-0.4862679777,1.7987964912 O,0,-1.4689484942,1.1764639171,-0.5369590814 S,0,-1.9864261714,-0.1812637254,-0.5889835571 O,0,-3.2523676405,-0.6725809372,-0.1476219933 H,0,-0.8677108108,1.5781681839,1.5485409232 H,0,-0.8723412285,-2.1086413133,1.1272909331 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4587 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3705 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4611 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3718 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3543 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0838 calculate D2E/DX2 analytically ! ! R14 R(10,15) 2.0775 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0851 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0826 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4539 calculate D2E/DX2 analytically ! ! R19 R(15,18) 2.2073 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1831 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8777 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.9391 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6885 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3093 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9991 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.1582 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4926 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.9028 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5121 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.6115 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4947 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6094 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0022 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3786 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8244 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6459 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.5297 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.1099 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 95.8579 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 124.0095 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 99.0647 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 113.3438 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 122.9939 calculate D2E/DX2 analytically ! ! A25 A(4,11,19) 121.8326 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 111.6102 calculate D2E/DX2 analytically ! ! A27 A(10,15,16) 121.9383 calculate D2E/DX2 analytically ! ! A28 A(16,15,18) 107.4998 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 128.7423 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1713 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.4956 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.9448 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.3884 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2779 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7704 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.6106 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3411 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.6945 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -174.0976 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 178.9449 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.5418 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8089 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -172.13 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 173.1795 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2406 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 5.817 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 110.3752 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -165.2145 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -166.3758 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -61.8177 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 22.5927 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.574 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.4553 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 173.5957 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -7.523 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -28.4322 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) 174.6551 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 158.8369 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) 1.9241 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.1533 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.897 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.9858 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.0645 calculate D2E/DX2 analytically ! ! D35 D(3,10,15,16) 56.6361 calculate D2E/DX2 analytically ! ! D36 D(7,10,15,16) -179.4835 calculate D2E/DX2 analytically ! ! D37 D(10,15,16,17) 104.2966 calculate D2E/DX2 analytically ! ! D38 D(18,15,16,17) 76.3048 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 3.005595 0.285999 -0.603413 2 6 0 2.122897 1.205322 -0.145730 3 6 0 0.883538 0.814235 0.516750 4 6 0 0.591206 -0.609753 0.645666 5 6 0 1.574469 -1.551353 0.115175 6 6 0 2.722188 -1.127261 -0.465252 7 1 0 0.054301 2.799291 0.579432 8 1 0 3.938451 0.574210 -1.082725 9 1 0 2.313948 2.274264 -0.247490 10 6 0 -0.048005 1.758164 0.862569 11 6 0 -0.620108 -1.055986 1.109931 12 1 0 1.352224 -2.612130 0.223966 13 1 0 3.463080 -1.831208 -0.844711 14 1 0 -1.235141 -0.486268 1.798796 15 8 0 -1.468948 1.176464 -0.536959 16 16 0 -1.986426 -0.181264 -0.588984 17 8 0 -3.252368 -0.672581 -0.147622 18 1 0 -0.867711 1.578168 1.548541 19 1 0 -0.872341 -2.108641 1.127291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354173 0.000000 3 C 2.457015 1.458711 0.000000 4 C 2.862140 2.503374 1.459389 0.000000 5 C 2.437284 2.822783 2.496929 1.461109 0.000000 6 C 1.448003 2.429442 2.848573 2.458259 1.354255 7 H 4.052887 2.710293 2.152211 3.451700 4.631906 8 H 1.087670 2.138340 3.456649 3.948816 3.397262 9 H 2.135007 1.090639 2.182159 3.476078 3.913272 10 C 3.693351 2.456647 1.370534 2.462248 3.760840 11 C 4.228735 3.770182 2.471951 1.371841 2.459898 12 H 3.437637 3.911975 3.470643 2.183230 1.089255 13 H 2.179469 3.391929 3.937763 3.458444 2.136949 14 H 4.934658 4.233093 2.797097 2.163446 3.444255 15 O 4.562772 3.613204 2.603019 2.972105 4.138678 16 S 5.013863 4.359545 3.232702 2.890009 3.879815 17 O 6.347340 5.693856 4.444967 3.925088 4.913213 18 H 4.615529 3.457355 2.171419 2.780399 4.220508 19 H 4.875247 4.644824 3.463969 2.149558 2.705888 6 7 8 9 10 6 C 0.000000 7 H 4.860740 0.000000 8 H 2.180727 4.774974 0.000000 9 H 3.432849 2.462815 2.495358 0.000000 10 C 4.214588 1.083780 4.591051 2.660340 0.000000 11 C 3.695568 3.949610 5.314672 4.641319 2.882348 12 H 2.134633 5.576239 4.306828 5.002402 4.633349 13 H 1.090161 5.923637 2.463465 4.304890 5.303406 14 H 4.604046 3.734221 6.016131 4.940026 2.706157 15 O 4.783086 2.490017 5.468139 3.949590 2.077531 16 S 4.804297 3.796508 5.993220 4.963814 3.102557 17 O 6.000245 4.849388 7.357770 6.299027 4.146920 18 H 4.925656 1.811193 5.570519 3.719305 1.083916 19 H 4.052153 5.024601 5.935114 5.590378 3.962548 11 12 13 14 15 11 C 0.000000 12 H 2.663947 0.000000 13 H 4.592823 2.491510 0.000000 14 H 1.085071 3.700518 5.556102 0.000000 15 O 2.901140 4.784503 5.784956 2.876647 0.000000 16 S 2.349101 4.209108 5.699547 2.521696 1.453931 17 O 2.942317 5.010209 6.850226 2.809353 2.598294 18 H 2.681875 4.923536 6.008931 2.111760 2.207298 19 H 1.082592 2.453200 4.770916 1.792941 3.730628 16 17 18 19 16 S 0.000000 17 O 1.427866 0.000000 18 H 2.985990 3.691806 0.000000 19 H 2.810973 3.058136 3.710800 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 3.010546 0.271602 -0.592931 2 6 0 2.130405 1.197383 -0.143415 3 6 0 0.885382 0.815475 0.513779 4 6 0 0.584618 -0.606420 0.646342 5 6 0 1.565592 -1.555294 0.124645 6 6 0 2.718714 -1.139581 -0.451114 7 1 0 0.066629 2.805215 0.564676 8 1 0 3.947527 0.552975 -1.068242 9 1 0 2.327814 2.264890 -0.248066 10 6 0 -0.042864 1.765713 0.851079 11 6 0 -0.631592 -1.044359 1.105679 12 1 0 1.336997 -2.614440 0.236129 13 1 0 3.457802 -1.848933 -0.823967 14 1 0 -1.247223 -0.468769 1.789107 15 8 0 -1.459382 1.186543 -0.553975 16 16 0 -1.983949 -0.168544 -0.603810 17 8 0 -3.254906 -0.651355 -0.167506 18 1 0 -0.867225 1.592705 1.533260 19 1 0 -0.889637 -2.095561 1.125541 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112918 0.6908579 0.5919429 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.689106537585 0.513252881124 -1.120477904100 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 4.025882175492 2.262726664129 -0.271015061383 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 1.673130208855 1.541024639290 0.970900972473 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 1.104767925422 -1.145967439605 1.221409345969 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 C5 Shell 5 SP 6 bf 17 - 20 2.958539670573 -2.939079205210 0.235545608856 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 C6 Shell 6 SP 6 bf 21 - 24 5.137625001671 -2.153495231723 -0.852482817305 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 H7 Shell 7 S 6 bf 25 - 25 0.125910709863 5.301087447475 1.067082736011 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 H8 Shell 8 S 6 bf 26 - 26 7.459744423379 1.044970994477 -2.018685290085 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 4.398930387433 4.280022155987 -0.468777360703 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -0.081001365785 3.336713937600 1.608305331761 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -1.193535881562 -1.973553402277 2.089430954217 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 2.526557325312 -4.940576103622 0.446218743449 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 6.534299510955 -3.493977322309 -1.557072786690 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -2.356910229259 -0.885844963125 3.380921356816 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 O15 Shell 15 SP 6 bf 39 - 42 -2.757831909878 2.242240951564 -1.046860324788 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 S16 Shell 16 SPD 6 bf 43 - 51 -3.749120118801 -0.318501661974 -1.141036260103 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 O17 Shell 17 SP 6 bf 52 - 55 -6.150881431798 -1.230882473898 -0.316540998411 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 H18 Shell 18 S 6 bf 56 - 56 -1.638818037178 3.009775355167 2.897440649012 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 -1.681171089787 -3.960035853775 2.126964116505 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 337.3154522514 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: "H:\Computation TS\Excercise_3\Ex_3_exo_TS_opt_2.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) = -0.372778097625E-02 A.U. after 2 cycles NFock= 1 Conv=0.11D-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 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=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 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 -- -1.16874 -1.10167 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10167 -1.08057 -1.01845 -0.99243 1 1 C 1S 0.00692 0.28448 -0.16339 0.35599 0.19453 2 1PX -0.00475 -0.10053 0.04688 -0.03778 -0.05233 3 1PY -0.00079 -0.01982 0.01452 -0.06050 0.13276 4 1PZ 0.00206 0.05061 -0.02434 0.01931 0.02718 5 2 C 1S 0.01234 0.31332 -0.14637 0.12576 0.39193 6 1PX -0.00714 -0.03504 -0.00818 0.14048 -0.02507 7 1PY -0.00487 -0.10196 0.05335 -0.09071 0.00508 8 1PZ 0.00258 0.01688 0.00182 -0.06991 0.01299 9 3 C 1S 0.04703 0.38664 -0.09382 -0.29620 0.27744 10 1PX -0.02075 0.01402 -0.05370 0.17129 0.05059 11 1PY -0.01161 -0.05883 0.02785 -0.02851 0.20612 12 1PZ 0.00198 -0.02346 0.01597 -0.07352 -0.03552 13 4 C 1S 0.06749 0.38693 -0.10604 -0.27092 -0.31981 14 1PX -0.02935 0.04239 -0.05034 0.15111 0.04395 15 1PY 0.00787 0.04435 0.00588 -0.07190 0.19086 16 1PZ -0.00165 -0.03435 0.01765 -0.06425 -0.00616 17 5 C 1S 0.02044 0.31353 -0.15231 0.15301 -0.36896 18 1PX -0.01011 0.00934 -0.02580 0.16206 0.04616 19 1PY 0.00878 0.11233 -0.04611 0.01500 -0.01341 20 1PZ 0.00328 -0.00476 0.01081 -0.07969 -0.02224 21 6 C 1S 0.00815 0.29040 -0.16790 0.37551 -0.14891 22 1PX -0.00532 -0.08267 0.03733 -0.01595 0.09562 23 1PY 0.00230 0.06404 -0.03371 0.06207 0.10133 24 1PZ 0.00229 0.04143 -0.01940 0.00851 -0.04710 25 7 H 1S 0.00919 0.06775 0.00091 -0.12345 0.14049 26 8 H 1S 0.00115 0.08087 -0.05037 0.13529 0.07827 27 9 H 1S 0.00348 0.09744 -0.04401 0.02715 0.18068 28 10 C 1S 0.03903 0.20250 0.00419 -0.35196 0.29782 29 1PX -0.00704 0.05692 -0.03669 -0.04905 0.08986 30 1PY -0.02376 -0.08028 0.00043 0.08843 -0.01652 31 1PZ -0.00396 -0.02787 -0.00590 0.00473 -0.03659 32 11 C 1S 0.09248 0.17710 -0.02939 -0.29953 -0.30794 33 1PX -0.01508 0.09345 -0.01914 -0.07319 -0.10422 34 1PY 0.02790 0.04498 0.00929 -0.06395 0.01430 35 1PZ -0.02721 -0.03524 0.00459 0.01836 0.03989 36 12 H 1S 0.00777 0.09560 -0.04690 0.04019 -0.16973 37 13 H 1S 0.00148 0.08376 -0.05254 0.14490 -0.06085 38 14 H 1S 0.05520 0.06382 -0.00561 -0.13607 -0.09488 39 15 O 1S 0.40300 0.17231 0.59207 0.15131 0.03337 40 1PX -0.10521 0.01916 -0.04834 -0.06494 0.01665 41 1PY -0.21447 -0.04578 -0.17578 -0.05215 0.01445 42 1PZ 0.01633 0.01603 -0.00724 -0.04665 0.01550 43 16 S 1S 0.62413 -0.03482 0.04121 0.03670 -0.00783 44 1PX -0.15323 0.15559 0.28712 -0.00748 -0.03910 45 1PY 0.12466 0.09541 0.32015 0.08973 0.01914 46 1PZ 0.11732 -0.01005 -0.05770 -0.04702 -0.01498 47 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 48 1D+1 -0.02966 0.01633 0.02716 -0.00320 -0.00484 49 1D-1 -0.01114 0.00665 0.01362 0.00006 0.00207 50 1D+2 0.00544 -0.02479 -0.07262 -0.01774 0.00298 51 1D-2 0.07480 -0.00617 0.00817 0.01074 0.00621 52 17 O 1S 0.47653 -0.24407 -0.49698 -0.03436 0.04954 53 1PX 0.23621 -0.07413 -0.13655 -0.01028 0.00386 54 1PY 0.11711 -0.02570 -0.02516 0.01212 0.00986 55 1PZ -0.06832 0.03244 0.05104 -0.00947 -0.00913 56 18 H 1S 0.03051 0.07831 0.01717 -0.15476 0.09022 57 19 H 1S 0.03373 0.05443 -0.01883 -0.10069 -0.13833 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74767 -0.71678 1 1 C 1S -0.25339 0.30968 0.09791 -0.16777 0.18873 2 1PX 0.03508 0.12680 0.06212 -0.05787 0.07495 3 1PY -0.20857 -0.13697 -0.22855 -0.06904 0.10495 4 1PZ -0.01927 -0.06664 -0.03096 0.02954 -0.03904 5 2 C 1S -0.29640 -0.17198 -0.28256 0.08110 -0.10916 6 1PX -0.14322 0.15735 -0.06829 -0.15534 0.19429 7 1PY 0.05004 -0.02312 -0.18796 0.05888 -0.06537 8 1PZ 0.07048 -0.08486 0.03767 0.08280 -0.10094 9 3 C 1S 0.10519 -0.20155 0.22712 0.13987 -0.15583 10 1PX -0.14443 -0.18321 -0.10338 0.08941 -0.12489 11 1PY 0.13547 0.11251 -0.28261 0.08294 -0.06003 12 1PZ 0.06295 0.08343 0.06119 -0.03756 0.06835 13 4 C 1S -0.15307 -0.16657 0.20027 -0.16260 0.13015 14 1PX 0.14890 -0.23833 0.02315 -0.05170 0.10685 15 1PY 0.04240 -0.03092 0.31806 0.09736 -0.10793 16 1PZ -0.06095 0.10572 0.00151 0.00068 -0.07645 17 5 C 1S 0.26834 -0.20911 -0.29715 -0.04865 0.12729 18 1PX 0.17806 0.11896 0.02563 0.16422 -0.19339 19 1PY -0.03351 -0.05228 0.20079 -0.04618 0.03842 20 1PZ -0.08746 -0.06514 -0.00814 -0.09060 0.09389 21 6 C 1S 0.30816 0.26575 0.10560 0.14540 -0.19176 22 1PX -0.08557 0.18384 0.14761 0.00135 -0.05210 23 1PY -0.16064 0.08742 0.17028 -0.11661 0.12763 24 1PZ 0.04254 -0.09418 -0.07207 -0.00368 0.02522 25 7 H 1S 0.17367 0.12867 -0.17568 -0.08341 0.13065 26 8 H 1S -0.12189 0.19839 0.04967 -0.12427 0.15278 27 9 H 1S -0.12272 -0.06708 -0.24895 0.04956 -0.06184 28 10 C 1S 0.37824 0.26300 -0.15398 -0.11641 0.20961 29 1PX 0.01655 -0.09877 0.03093 0.14312 -0.11431 30 1PY 0.00057 0.04045 -0.18317 -0.06416 0.09306 31 1PZ -0.00078 0.05377 0.00328 -0.01971 0.09786 32 11 C 1S -0.32729 0.32718 -0.16772 0.10094 -0.24094 33 1PX -0.03949 -0.09166 0.07833 -0.16432 0.11444 34 1PY 0.00042 0.01058 0.15467 0.00906 0.03072 35 1PZ 0.01143 0.05288 -0.03180 0.01547 -0.11700 36 12 H 1S 0.11189 -0.08052 -0.25494 -0.02145 0.06552 37 13 H 1S 0.15552 0.17756 0.05645 0.11267 -0.16631 38 14 H 1S -0.12881 0.21034 -0.07593 0.10791 -0.17717 39 15 O 1S 0.05049 -0.04617 -0.03668 -0.41145 -0.30345 40 1PX 0.03124 0.04679 -0.00922 -0.08624 -0.05598 41 1PY 0.03599 0.02006 -0.03588 -0.24658 -0.16210 42 1PZ 0.03222 0.06666 -0.02040 -0.03960 0.01663 43 16 S 1S -0.03710 0.01418 0.00794 0.41392 0.31697 44 1PX -0.04397 0.04526 -0.00498 0.07478 0.00701 45 1PY 0.01865 -0.04691 0.01637 -0.03753 -0.00532 46 1PZ -0.01788 0.06677 -0.02189 0.00016 -0.04348 47 1D 0 -0.00343 0.01118 -0.00360 0.00861 -0.00013 48 1D+1 -0.00511 0.00717 -0.00103 0.00661 0.00163 49 1D-1 0.00400 0.00232 0.00041 -0.00335 0.00608 50 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00242 51 1D-2 0.00601 -0.00887 0.00420 -0.00765 -0.00220 52 17 O 1S 0.06761 -0.04544 0.00982 -0.41214 -0.29641 53 1PX -0.00663 0.01564 -0.00521 0.19168 0.15646 54 1PY 0.00847 -0.01254 0.00732 0.05162 0.06853 55 1PZ -0.00957 0.02528 -0.01154 -0.04637 -0.07751 56 18 H 1S 0.16104 0.18874 -0.07485 -0.11663 0.17107 57 19 H 1S -0.14469 0.15787 -0.17706 0.06745 -0.15042 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54489 1 1 C 1S 0.04182 -0.02305 -0.19246 -0.01159 -0.01725 2 1PX 0.32492 -0.00225 -0.13981 0.00302 0.14041 3 1PY 0.04232 0.31659 -0.03662 -0.02909 0.02781 4 1PZ -0.16629 0.00450 0.07113 -0.09384 -0.02216 5 2 C 1S 0.00206 0.07563 0.17456 0.00557 0.01403 6 1PX -0.00479 0.25132 0.03363 -0.08449 -0.05738 7 1PY 0.27970 0.06209 0.22374 0.04685 0.00831 8 1PZ 0.00071 -0.12404 -0.01629 -0.08628 0.08610 9 3 C 1S 0.09592 -0.01551 -0.21244 -0.01719 0.06750 10 1PX -0.11849 -0.18832 0.11580 -0.07687 0.14033 11 1PY 0.14140 -0.20250 -0.13188 -0.00398 -0.14857 12 1PZ 0.05576 0.10834 -0.04903 -0.23940 0.02313 13 4 C 1S 0.10299 -0.02736 0.21073 0.00371 0.03514 14 1PX -0.15025 -0.07586 -0.14926 -0.06065 0.17245 15 1PY -0.07303 0.27014 -0.03600 -0.01856 0.08692 16 1PZ 0.06407 0.05655 0.06073 -0.23565 0.05456 17 5 C 1S 0.00751 0.07971 -0.17719 -0.00424 0.00148 18 1PX -0.12527 0.20476 0.06596 -0.09699 -0.06562 19 1PY -0.25009 -0.18300 0.20865 0.02377 -0.07552 20 1PZ 0.05740 -0.09876 -0.03373 -0.08257 0.11037 21 6 C 1S 0.03270 -0.03113 0.18268 0.00426 -0.02843 22 1PX 0.27514 -0.12697 0.10996 0.00957 0.16906 23 1PY -0.18981 -0.27659 -0.12774 0.00344 -0.10031 24 1PZ 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0.02013 0.07738 -0.01229 44 1PX -0.01564 0.05018 -0.02916 0.20613 -0.31404 45 1PY 0.03577 0.00323 0.01830 -0.30811 -0.12393 46 1PZ -0.10652 0.12519 -0.02459 0.27357 0.02472 47 1D 0 -0.01297 0.00985 -0.00221 0.01956 0.00900 48 1D+1 -0.00109 0.00387 0.00299 -0.01030 -0.02041 49 1D-1 -0.00620 0.01343 0.00594 0.00224 -0.00241 50 1D+2 -0.00130 0.00340 0.00630 0.03314 0.04816 51 1D-2 0.00734 0.00049 -0.00742 0.03786 -0.02841 52 17 O 1S 0.03600 0.03204 -0.02086 -0.06368 -0.31548 53 1PX -0.04660 -0.01049 0.00251 0.27864 0.38453 54 1PY 0.00606 -0.00708 0.03694 -0.20122 0.17811 55 1PZ -0.05934 0.09076 -0.04091 0.17364 -0.19020 56 18 H 1S -0.18784 0.15699 0.12322 -0.08731 0.08498 57 19 H 1S -0.07758 -0.20235 -0.17717 -0.01971 0.04168 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 1 1 C 1S -0.02297 -0.03169 0.03747 0.05231 0.02150 2 1PX 0.17136 0.28856 -0.16328 0.09459 0.01680 3 1PY -0.10717 -0.03476 -0.10611 0.05679 -0.30625 4 1PZ -0.05840 -0.13634 0.06924 -0.07941 0.14963 5 2 C 1S 0.02202 -0.06571 -0.00338 -0.07176 0.04170 6 1PX -0.15983 0.05984 0.04453 -0.07653 -0.06094 7 1PY 0.09069 0.44764 -0.00645 -0.10643 0.13166 8 1PZ 0.11883 -0.02130 -0.03987 -0.00668 0.19123 9 3 C 1S 0.02508 -0.03890 -0.03186 -0.00670 -0.05852 10 1PX 0.20675 -0.13897 -0.14172 0.08176 0.13450 11 1PY -0.06153 0.03759 0.26098 -0.05182 0.17107 12 1PZ -0.04434 0.09128 0.04450 -0.11529 0.11269 13 4 C 1S 0.02191 0.05036 -0.03270 0.02936 -0.03620 14 1PX 0.19951 0.19946 -0.21620 -0.09594 0.00941 15 1PY -0.03159 -0.01130 -0.16549 0.11225 -0.15910 16 1PZ -0.06473 -0.05141 0.09514 0.05435 0.16816 17 5 C 1S 0.02207 0.06662 0.00117 0.05271 0.06195 18 1PX -0.19071 0.11511 0.05730 0.08160 -0.08317 19 1PY -0.00741 0.43538 -0.00571 -0.11333 -0.10033 20 1PZ 0.12515 -0.02582 -0.03865 -0.04608 0.21007 21 6 C 1S -0.02332 0.02695 0.03763 -0.05882 0.00801 22 1PX 0.20300 -0.22863 -0.12251 -0.10160 0.11271 23 1PY 0.01517 0.07472 0.17681 -0.02857 0.30332 24 1PZ -0.07567 0.13370 0.05221 0.03698 0.10512 25 7 H 1S 0.00426 -0.01015 -0.11654 0.35521 -0.13450 26 8 H 1S 0.09390 0.19809 -0.12679 0.12681 -0.08607 27 9 H 1S 0.04870 0.29748 -0.00166 -0.11612 0.09892 28 10 C 1S -0.02898 -0.02076 -0.01276 -0.02966 -0.03303 29 1PX -0.12101 0.11885 0.16008 0.17491 -0.02597 30 1PY 0.07116 -0.04015 -0.19325 0.42930 -0.11917 31 1PZ 0.10512 -0.05701 -0.09982 -0.26520 0.13859 32 11 C 1S -0.04931 0.01753 0.00553 0.03641 -0.03573 33 1PX -0.14355 -0.15049 0.23126 -0.02179 0.04189 34 1PY 0.00276 0.00556 0.08245 0.42863 0.35500 35 1PZ 0.06614 0.12164 -0.08425 0.12041 0.14599 36 12 H 1S 0.05578 -0.28769 -0.01040 0.08339 0.13060 37 13 H 1S 0.10240 -0.16876 -0.14375 -0.08175 -0.11741 38 14 H 1S 0.08134 0.12168 -0.09430 0.22141 0.17231 39 15 O 1S -0.16459 0.02513 0.01461 -0.00381 0.05782 40 1PX -0.19829 -0.01108 -0.20883 -0.02432 0.17637 41 1PY -0.20191 0.03694 0.17311 0.03484 -0.02624 42 1PZ 0.33165 -0.03087 0.28039 -0.05413 -0.05889 43 16 S 1S -0.08460 -0.01278 -0.09969 -0.00940 0.04063 44 1PX 0.06164 -0.02731 -0.21434 -0.00941 0.10210 45 1PY 0.22070 -0.00731 0.14115 0.03332 -0.15832 46 1PZ 0.34472 0.01218 0.26334 0.04895 -0.03996 47 1D 0 0.02519 0.00338 0.01996 0.01325 -0.00744 48 1D+1 -0.00740 -0.00589 -0.02287 -0.00838 0.00145 49 1D-1 0.03561 -0.00643 0.02981 -0.00829 -0.01528 50 1D+2 -0.04120 0.00034 0.02529 0.00631 -0.00607 51 1D-2 -0.03920 -0.00125 -0.06339 -0.01591 0.05732 52 17 O 1S 0.08894 -0.02426 -0.14030 -0.00534 0.01099 53 1PX -0.13375 0.03735 0.13283 0.00413 0.10338 54 1PY 0.13584 0.01142 0.36544 0.06511 -0.26201 55 1PZ 0.40532 0.00887 0.15476 0.07314 -0.04534 56 18 H 1S 0.11013 -0.09509 -0.11408 -0.27053 0.09133 57 19 H 1S -0.00235 0.02403 -0.09945 -0.26705 -0.26892 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 1 1 C 1S -0.00074 0.02942 0.00120 0.01654 -0.00456 2 1PX 0.11173 0.29578 -0.13529 -0.05914 0.06690 3 1PY 0.17378 -0.04822 -0.01371 -0.28567 0.03158 4 1PZ 0.30566 -0.09929 -0.15152 0.10405 -0.00094 5 2 C 1S -0.03160 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0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823307 Mulliken charges: 1 1 C -0.221136 2 C -0.069784 3 C -0.142534 4 C 0.204498 5 C -0.259789 6 C -0.055107 7 H 0.147764 8 H 0.154486 9 H 0.143323 10 C -0.089181 11 C -0.543437 12 H 0.160586 13 H 0.141273 14 H 0.178582 15 O -0.638800 16 S 1.198138 17 O -0.633172 18 H 0.147595 19 H 0.176693 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066650 2 C 0.073539 3 C -0.142534 4 C 0.204498 5 C -0.099202 6 C 0.086166 10 C 0.206179 11 C -0.188162 15 O -0.638800 16 S 1.198138 17 O -0.633172 APT charges: 1 1 C -0.438964 2 C 0.039165 3 C -0.430098 4 C 0.488881 5 C -0.407781 6 C 0.118568 7 H 0.185745 8 H 0.201002 9 H 0.161258 10 C 0.039323 11 C -0.885529 12 H 0.183925 13 H 0.172898 14 H 0.186816 15 O -0.536328 16 S 1.399820 17 O -0.835865 18 H 0.129424 19 H 0.227725 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.237962 2 C 0.200422 3 C -0.430098 4 C 0.488881 5 C -0.223856 6 C 0.291466 10 C 0.354491 11 C -0.470989 15 O -0.536328 16 S 1.399820 17 O -0.835865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8203 Y= 0.5585 Z= -0.3805 Tot= 2.9001 N-N= 3.373154522514D+02 E-N=-6.031476901802D+02 KE=-3.430471500805D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168740 -0.903633 2 O -1.101674 -1.079833 3 O -1.080568 -0.893077 4 O -1.018450 -1.014055 5 O -0.992433 -1.003332 6 O -0.905683 -0.908852 7 O -0.848905 -0.859793 8 O -0.775894 -0.777237 9 O -0.747673 -0.660444 10 O -0.716777 -0.679376 11 O -0.636858 -0.621374 12 O -0.613533 -0.578997 13 O -0.593757 -0.609628 14 O -0.561408 -0.453679 15 O -0.544895 -0.420798 16 O -0.540173 -0.425706 17 O -0.531518 -0.525533 18 O -0.518626 -0.427111 19 O -0.513116 -0.530804 20 O -0.496814 -0.469518 21 O -0.481658 -0.445774 22 O -0.457805 -0.442640 23 O -0.443669 -0.332504 24 O -0.436214 -0.436620 25 O -0.427617 -0.277552 26 O -0.401412 -0.384037 27 O -0.380393 -0.366198 28 O -0.343876 -0.288699 29 O -0.312837 -0.335553 30 V -0.038823 -0.289056 31 V -0.013119 -0.177985 32 V 0.022819 -0.163590 33 V 0.030637 -0.238931 34 V 0.040730 -0.195688 35 V 0.088663 -0.205882 36 V 0.100921 -0.068868 37 V 0.138642 -0.214490 38 V 0.140114 -0.210253 39 V 0.156064 -0.225795 40 V 0.165490 -0.197082 41 V 0.179586 -0.216208 42 V 0.185505 -0.207824 43 V 0.189863 -0.214368 44 V 0.203149 -0.217394 45 V 0.205692 -0.239002 46 V 0.209843 -0.244567 47 V 0.210878 -0.255899 48 V 0.212361 -0.238422 49 V 0.219696 -0.221977 50 V 0.221229 -0.212581 51 V 0.222686 -0.224490 52 V 0.234456 -0.256055 53 V 0.279223 -0.063809 54 V 0.288625 -0.119638 55 V 0.294519 -0.095715 56 V 0.299864 -0.102749 57 V 0.331069 -0.035812 Total kinetic energy from orbitals=-3.430471500805D+01 Exact polarizability: 159.963 11.122 117.258 -17.459 0.060 47.189 Approx polarizability: 127.255 14.940 106.600 -18.815 -1.835 37.926 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 --- -351.5675 -1.5837 -0.6943 -0.4052 0.0742 0.4650 Low frequencies --- 1.2408 66.1007 96.0004 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2671362 37.4171232 41.2807161 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 -- -351.5675 66.1007 96.0004 Red. masses -- 7.2542 7.5122 5.8486 Frc consts -- 0.5283 0.0193 0.0318 IR Inten -- 33.3478 3.0368 0.9187 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.16 0.06 0.21 0.11 -0.02 0.03 2 6 0.05 0.01 -0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 3 6 0.02 0.06 0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 4 6 0.00 -0.02 0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 5 6 0.02 -0.02 -0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 6 6 -0.01 -0.02 -0.01 0.11 0.05 0.03 0.22 -0.02 0.22 7 1 0.39 0.14 0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 8 1 0.00 -0.03 -0.05 0.23 0.09 0.38 0.11 0.00 0.04 9 1 0.05 0.01 -0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 10 6 0.31 0.10 0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 11 6 0.20 -0.08 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 12 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 13 1 0.00 0.00 -0.03 0.14 0.08 0.04 0.34 -0.01 0.43 14 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 15 8 -0.23 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.17 16 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 17 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.04 -0.03 18 1 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 19 1 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.06 -0.07 -0.18 4 5 6 A A A Frequencies -- 107.7659 158.3395 218.2842 Red. masses -- 4.9990 13.1340 5.5484 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9399 6.9542 38.8189 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.07 0.16 0.09 0.05 -0.04 0.03 0.02 0.10 2 6 0.17 -0.01 0.11 0.11 0.04 0.02 -0.06 -0.03 0.03 3 6 0.06 0.06 -0.06 0.11 0.03 0.01 -0.09 -0.09 -0.07 4 6 -0.03 0.08 -0.08 0.10 0.04 0.05 0.05 -0.10 0.06 5 6 -0.13 0.02 -0.16 0.07 0.05 -0.03 0.03 -0.05 -0.09 6 6 -0.04 -0.05 -0.04 0.05 0.05 -0.08 0.02 0.01 -0.06 7 1 0.11 0.09 -0.17 0.04 0.01 -0.13 -0.22 -0.13 -0.33 8 1 0.24 -0.12 0.33 0.08 0.04 -0.04 0.08 0.08 0.25 9 1 0.29 -0.02 0.22 0.12 0.04 0.06 -0.09 -0.02 0.07 10 6 0.07 0.10 -0.12 0.07 0.03 -0.05 -0.18 -0.11 -0.22 11 6 -0.03 0.14 -0.02 0.11 0.04 0.13 0.18 -0.13 0.32 12 1 -0.27 0.04 -0.32 0.07 0.05 -0.05 0.03 -0.06 -0.21 13 1 -0.11 -0.09 -0.08 0.00 0.05 -0.16 0.01 0.05 -0.16 14 1 0.06 0.17 0.05 0.17 0.08 0.15 0.15 -0.08 0.22 15 8 -0.16 0.04 0.10 0.12 -0.22 0.12 -0.04 0.13 -0.09 16 16 -0.03 -0.01 0.06 -0.11 -0.14 0.18 0.01 0.13 0.06 17 8 0.03 -0.25 -0.04 -0.47 0.23 -0.49 0.04 0.00 -0.08 18 1 0.06 0.16 -0.12 0.11 0.06 0.00 -0.12 -0.06 -0.13 19 1 -0.07 0.15 0.02 0.16 0.04 0.20 0.18 -0.13 0.37 7 8 9 A A A Frequencies -- 239.2760 291.8017 303.9816 Red. masses -- 3.7027 10.5480 10.8910 Frc consts -- 0.1249 0.5292 0.5929 IR Inten -- 8.2906 42.1464 109.5568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.12 0.05 -0.02 0.06 0.04 0.02 0.04 2 6 0.12 -0.01 0.19 0.03 0.00 -0.01 -0.01 0.03 -0.07 3 6 0.08 -0.01 0.12 0.01 0.02 -0.06 0.04 0.01 -0.02 4 6 0.09 0.00 0.13 0.05 0.02 0.06 0.01 0.03 0.03 5 6 0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 0.02 -0.05 6 6 -0.04 -0.01 -0.15 -0.03 -0.01 -0.06 -0.01 0.02 0.01 7 1 -0.06 -0.05 -0.28 -0.23 -0.06 -0.18 -0.19 -0.07 -0.04 8 1 -0.10 0.00 -0.25 0.12 -0.03 0.18 0.08 0.00 0.11 9 1 0.24 -0.01 0.42 0.07 0.00 0.03 -0.05 0.03 -0.16 10 6 -0.03 -0.02 -0.14 -0.07 -0.05 -0.06 -0.05 -0.07 0.01 11 6 0.00 0.00 -0.08 0.09 0.06 0.19 0.05 0.12 0.18 12 1 0.22 0.00 0.38 -0.04 0.00 -0.05 -0.10 0.03 -0.16 13 1 -0.13 -0.01 -0.33 -0.10 -0.02 -0.19 -0.02 0.02 0.00 14 1 -0.06 -0.04 -0.11 0.02 0.23 -0.03 0.02 0.30 -0.02 15 8 -0.05 0.03 -0.01 -0.26 0.00 0.39 0.47 -0.19 0.20 16 16 -0.08 0.04 -0.04 0.08 -0.16 -0.30 -0.25 0.13 -0.20 17 8 -0.02 -0.06 0.03 0.00 0.31 0.11 0.01 -0.22 0.09 18 1 -0.06 0.05 -0.14 0.05 -0.10 0.09 0.14 -0.14 0.24 19 1 0.00 0.00 -0.16 0.11 0.08 0.43 -0.03 0.15 0.34 10 11 12 A A A Frequencies -- 348.0432 419.6464 436.5523 Red. masses -- 2.7376 2.6536 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.5980 4.4528 8.3248 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.03 0.03 -0.10 0.08 0.07 0.05 0.12 2 6 -0.04 -0.01 0.00 0.04 0.01 -0.08 -0.06 0.01 -0.05 3 6 -0.06 0.02 0.02 0.00 0.15 -0.06 -0.08 -0.07 -0.14 4 6 -0.05 0.01 0.04 0.06 0.15 0.03 -0.03 -0.07 0.01 5 6 -0.03 0.03 0.00 -0.03 0.04 0.07 0.08 -0.02 0.13 6 6 -0.03 0.01 0.01 -0.07 -0.09 -0.06 -0.08 0.05 -0.15 7 1 0.29 0.14 -0.30 -0.36 0.04 0.22 0.20 0.02 0.09 8 1 -0.01 0.01 0.05 0.14 -0.16 0.24 0.24 0.07 0.47 9 1 -0.05 -0.01 -0.03 0.13 -0.02 -0.16 -0.08 0.02 0.02 10 6 0.10 0.21 -0.11 -0.13 -0.01 0.09 0.09 0.01 0.03 11 6 0.03 -0.24 -0.01 0.11 -0.08 -0.06 -0.08 0.03 -0.02 12 1 -0.04 0.03 -0.03 -0.12 0.06 0.14 0.23 -0.04 0.29 13 1 -0.04 0.00 0.00 -0.20 -0.14 -0.22 -0.21 0.07 -0.48 14 1 -0.14 -0.46 0.00 -0.06 -0.31 -0.04 -0.08 0.15 -0.11 15 8 0.05 -0.04 0.09 0.01 0.00 -0.03 0.02 -0.01 0.00 16 16 0.00 0.01 -0.02 0.00 0.01 0.01 0.01 0.00 0.01 17 8 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 18 1 0.06 0.48 -0.10 -0.04 -0.28 0.13 0.11 0.07 0.06 19 1 0.21 -0.29 -0.20 0.34 -0.14 -0.22 -0.13 0.04 0.13 13 14 15 A A A Frequencies -- 448.2577 489.3920 558.2137 Red. masses -- 2.8237 4.8023 6.7801 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.6076 0.5117 1.3802 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.08 0.17 0.08 -0.11 -0.24 0.08 0.12 2 6 -0.07 -0.02 -0.14 0.18 0.06 -0.07 0.03 0.35 -0.02 3 6 0.10 -0.03 0.19 0.15 -0.07 -0.10 0.16 -0.02 -0.06 4 6 0.09 -0.02 0.22 -0.18 0.02 0.08 0.15 -0.05 -0.05 5 6 -0.02 0.02 -0.06 -0.13 0.14 0.06 -0.12 -0.33 0.05 6 6 0.00 0.02 -0.02 -0.12 0.16 0.08 -0.25 0.04 0.13 7 1 -0.05 -0.09 -0.29 -0.11 -0.16 0.07 0.07 -0.09 -0.12 8 1 0.08 0.03 0.12 0.18 -0.08 -0.14 -0.18 -0.17 0.07 9 1 -0.30 -0.01 -0.52 0.11 0.08 0.03 0.01 0.33 -0.05 10 6 0.03 -0.03 -0.02 0.07 -0.20 -0.04 0.12 -0.08 -0.09 11 6 -0.05 0.04 -0.07 -0.14 -0.15 0.09 0.15 0.00 -0.09 12 1 -0.16 0.01 -0.39 -0.03 0.11 0.03 -0.13 -0.31 0.00 13 1 -0.11 0.02 -0.24 -0.18 0.03 0.17 -0.10 0.22 0.05 14 1 -0.05 -0.02 -0.01 -0.28 -0.36 0.13 0.15 0.01 -0.10 15 8 -0.04 0.02 -0.04 -0.02 0.02 -0.01 0.00 -0.01 0.01 16 16 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 17 8 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 18 1 0.07 0.08 0.05 0.15 -0.41 0.00 0.14 -0.10 -0.08 19 1 -0.14 0.05 -0.26 0.03 -0.20 -0.05 0.13 0.00 -0.11 16 17 18 A A A Frequencies -- 707.5307 712.6800 747.4864 Red. masses -- 1.4193 1.7303 1.1258 Frc consts -- 0.4186 0.5178 0.3706 IR Inten -- 21.3671 0.6913 7.5420 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.04 -0.01 0.00 -0.03 -0.01 0.00 -0.01 2 6 0.01 0.00 -0.02 0.02 0.00 0.03 -0.01 0.00 -0.01 3 6 0.05 0.01 0.11 -0.07 0.00 -0.13 -0.02 -0.01 -0.05 4 6 -0.05 0.01 -0.09 0.07 -0.01 0.16 0.03 0.00 0.05 5 6 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 6 6 -0.02 0.00 -0.02 0.03 0.00 0.05 0.00 0.00 -0.01 7 1 0.31 0.08 0.43 0.23 0.11 0.45 0.15 0.05 0.24 8 1 -0.02 -0.01 -0.08 -0.10 0.00 -0.21 0.05 0.01 0.10 9 1 -0.17 0.00 -0.37 0.04 0.00 0.09 0.05 0.00 0.10 10 6 -0.03 -0.02 -0.07 -0.01 0.01 -0.02 0.00 0.00 -0.01 11 6 0.01 -0.01 0.01 -0.02 0.01 -0.05 0.00 0.04 0.04 12 1 0.05 0.01 0.12 -0.23 -0.01 -0.49 0.04 -0.01 0.08 13 1 -0.08 -0.01 -0.14 -0.06 0.01 -0.12 0.05 0.00 0.09 14 1 0.02 0.03 -0.01 -0.23 0.07 -0.29 0.29 -0.19 0.47 15 8 0.01 0.00 0.03 0.01 -0.01 0.02 0.00 -0.01 0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.41 -0.08 -0.52 -0.20 -0.09 -0.27 -0.13 -0.04 -0.18 19 1 0.05 -0.02 0.14 0.10 -0.02 0.15 -0.28 0.09 -0.62 19 20 21 A A A Frequencies -- 813.7903 822.3768 855.4580 Red. masses -- 1.2854 5.2318 2.8850 Frc consts -- 0.5015 2.0847 1.2439 IR Inten -- 51.7255 5.3805 28.5808 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.07 0.29 0.09 -0.12 0.05 0.01 -0.02 2 6 0.03 0.02 0.06 0.03 -0.22 0.01 0.11 0.10 -0.05 3 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 -0.01 0.13 0.02 4 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 -0.07 -0.11 0.04 5 6 0.04 0.01 0.05 -0.09 -0.19 0.07 0.06 -0.14 -0.04 6 6 0.04 -0.02 0.03 -0.21 0.22 0.12 0.04 -0.04 -0.02 7 1 -0.09 -0.01 -0.08 -0.08 0.06 -0.07 -0.50 0.13 -0.03 8 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 0.08 -0.11 -0.05 9 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 0.18 0.08 -0.14 10 6 0.02 0.01 0.01 -0.11 0.10 0.07 -0.07 0.12 0.01 11 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 -0.11 -0.09 0.04 12 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 0.17 -0.16 -0.04 13 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 0.12 0.05 -0.04 14 1 0.15 -0.08 0.24 0.34 0.16 0.01 -0.10 0.18 -0.15 15 8 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.12 0.03 16 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.04 -0.02 18 1 0.15 -0.02 0.17 -0.09 0.25 0.12 -0.13 -0.14 -0.11 19 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 -0.56 0.04 -0.05 22 23 24 A A A Frequencies -- 893.3731 897.8437 945.4726 Red. masses -- 4.4487 1.6015 1.5383 Frc consts -- 2.0919 0.7606 0.8102 IR Inten -- 84.2537 16.4230 6.3027 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.07 -0.04 0.00 -0.06 -0.04 -0.02 0.00 2 6 0.06 0.09 -0.07 -0.04 0.00 -0.07 -0.03 -0.04 0.05 3 6 0.04 0.06 0.05 0.03 0.00 0.06 0.02 0.00 -0.01 4 6 -0.02 -0.05 0.00 -0.04 0.01 -0.08 0.03 -0.02 0.02 5 6 0.06 -0.12 0.03 0.04 0.04 0.11 -0.02 0.10 0.03 6 6 0.04 -0.01 0.00 0.03 0.00 0.07 -0.03 0.02 -0.01 7 1 0.05 0.17 0.30 0.03 -0.06 -0.10 -0.23 0.12 0.20 8 1 0.21 -0.10 0.26 0.16 -0.01 0.32 -0.01 0.03 0.11 9 1 0.25 0.07 0.09 0.22 0.00 0.42 -0.10 -0.04 -0.12 10 6 -0.06 0.11 0.02 0.00 -0.03 0.00 0.06 0.04 -0.06 11 6 -0.10 -0.07 0.04 0.02 -0.01 0.00 0.05 -0.11 -0.05 12 1 -0.03 -0.13 -0.33 -0.31 0.04 -0.53 -0.08 0.09 -0.02 13 1 0.08 0.06 -0.08 -0.20 -0.03 -0.33 -0.02 -0.06 0.18 14 1 0.14 -0.12 0.31 0.15 0.07 0.06 0.46 0.40 -0.05 15 8 0.10 0.29 -0.03 -0.02 -0.05 0.01 0.01 0.02 0.00 16 16 0.01 -0.09 -0.05 0.00 0.02 0.01 0.00 -0.01 0.00 17 8 -0.19 -0.09 0.06 0.04 0.02 -0.01 -0.01 -0.01 0.00 18 1 0.05 0.10 0.16 -0.08 0.04 -0.08 0.17 -0.38 0.02 19 1 -0.03 -0.09 0.35 -0.10 0.02 -0.02 -0.42 0.05 0.18 25 26 27 A A A Frequencies -- 955.6355 962.5808 985.6928 Red. masses -- 1.5445 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0094 1.4705 3.7756 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.05 0.02 0.00 0.07 -0.06 0.00 -0.12 2 6 0.03 0.08 -0.07 -0.09 -0.04 -0.10 0.04 0.01 0.07 3 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 -0.01 0.00 -0.02 4 6 0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 0.02 5 6 -0.04 0.08 -0.03 -0.03 -0.02 -0.07 -0.05 0.01 -0.09 6 6 0.00 -0.02 0.01 0.03 0.02 0.07 0.07 0.00 0.14 7 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 0.04 -0.01 -0.01 8 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 0.23 -0.02 0.43 9 1 0.21 0.06 0.17 0.23 -0.03 0.55 -0.13 0.01 -0.28 10 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 -0.01 -0.01 0.01 11 6 0.02 -0.08 -0.03 0.00 0.01 0.00 0.01 -0.01 0.00 12 1 0.04 0.08 0.23 0.20 -0.02 0.32 0.18 0.01 0.38 13 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 -0.30 -0.01 -0.57 14 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 -0.01 0.05 -0.07 15 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 0.01 0.00 16 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 18 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 -0.01 0.05 0.02 19 1 -0.30 0.04 0.12 0.04 -0.01 0.00 -0.06 0.01 -0.02 28 29 30 A A A Frequencies -- 1040.5464 1058.0195 1106.3679 Red. masses -- 1.3832 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.5237 19.8553 4.0106 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.10 0.13 -0.05 2 6 0.01 0.01 -0.01 -0.01 -0.02 0.01 -0.01 0.06 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 -0.04 -0.02 -0.03 0.01 4 6 0.02 0.00 0.04 0.00 0.00 0.01 -0.01 0.04 0.01 5 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.03 -0.06 0.01 6 6 0.01 0.00 0.01 0.00 0.00 0.00 0.04 -0.16 -0.02 7 1 0.06 0.04 0.11 -0.38 -0.10 -0.47 -0.05 0.02 0.02 8 1 0.01 -0.02 0.00 -0.01 0.04 0.02 0.04 0.34 -0.02 9 1 0.04 0.01 0.01 -0.03 -0.01 -0.02 -0.49 0.18 0.27 10 6 -0.01 0.02 -0.01 0.08 0.01 0.09 0.01 0.01 -0.01 11 6 -0.08 0.01 -0.09 -0.02 0.01 -0.03 0.00 -0.02 -0.01 12 1 0.07 -0.02 0.07 0.01 0.00 -0.01 -0.53 0.07 0.28 13 1 0.01 0.02 -0.03 0.00 0.01 0.00 -0.07 -0.29 0.03 14 1 0.43 -0.20 0.55 0.11 -0.06 0.15 0.06 0.02 0.02 15 8 -0.03 -0.05 -0.01 0.02 0.03 0.02 0.00 0.00 0.00 16 16 -0.03 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 17 8 0.07 0.03 -0.02 -0.04 -0.02 0.01 -0.01 0.00 0.00 18 1 0.07 0.02 0.10 -0.43 -0.16 -0.56 0.02 -0.05 -0.01 19 1 0.31 -0.08 0.54 0.11 -0.02 0.13 -0.05 0.00 0.05 31 32 33 A A A Frequencies -- 1166.9196 1178.5509 1194.4459 Red. masses -- 1.3699 11.5568 1.0587 Frc consts -- 1.0991 9.4577 0.8900 IR Inten -- 11.9755 266.7445 1.8179 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.01 0.00 -0.04 0.00 -0.01 0.01 0.01 3 6 0.05 0.06 -0.04 0.00 0.04 0.01 0.03 0.03 -0.01 4 6 -0.02 0.08 0.02 -0.01 0.02 0.01 0.01 -0.04 -0.01 5 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 6 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 0.03 0.00 -0.01 8 1 -0.13 0.53 0.07 -0.05 0.21 0.02 -0.14 0.63 0.08 9 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 0.27 -0.05 -0.14 10 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 -0.01 0.00 0.00 11 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 12 1 -0.29 0.02 0.15 -0.11 0.02 0.06 0.24 -0.08 -0.12 13 1 0.34 0.45 -0.17 0.13 0.19 -0.07 -0.36 -0.48 0.18 14 1 0.04 0.05 -0.01 0.11 -0.12 0.20 -0.03 -0.03 0.01 15 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 16 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 17 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 18 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 0.04 0.01 19 1 -0.18 0.01 0.07 -0.03 0.01 0.25 0.02 -0.01 0.00 34 35 36 A A A Frequencies -- 1271.4423 1301.9210 1322.5843 Red. masses -- 1.3234 1.1476 1.2030 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0048 27.1104 23.0301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 0.01 0.06 -0.01 2 6 0.00 -0.03 0.00 0.03 0.03 -0.02 -0.04 0.00 0.02 3 6 0.06 0.07 -0.04 -0.03 -0.04 0.02 -0.04 0.03 0.02 4 6 -0.04 0.10 0.03 -0.05 -0.03 0.02 -0.03 0.06 0.02 5 6 -0.01 -0.03 0.01 -0.03 0.02 0.01 0.02 -0.04 -0.01 6 6 -0.01 -0.03 0.00 0.00 -0.04 0.00 0.02 -0.02 -0.01 7 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 0.52 -0.14 -0.33 8 1 -0.03 0.08 0.02 -0.02 0.16 0.01 0.08 -0.23 -0.04 9 1 -0.57 0.11 0.29 0.12 0.00 -0.06 0.21 -0.05 -0.11 10 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 -0.01 0.01 0.01 11 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 -0.02 -0.02 0.00 12 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 0.07 -0.05 -0.04 13 1 0.05 0.05 -0.03 0.13 0.15 -0.06 -0.08 -0.14 0.04 14 1 0.11 0.13 -0.01 0.33 0.51 -0.10 0.11 0.16 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.08 0.01 -0.01 0.09 0.01 0.12 -0.61 0.01 19 1 -0.05 -0.01 0.00 0.57 -0.16 -0.36 0.10 -0.04 -0.07 37 38 39 A A A Frequencies -- 1359.6738 1382.1745 1448.0913 Red. masses -- 1.9048 1.9546 6.5211 Frc consts -- 2.0748 2.2001 8.0568 IR Inten -- 7.2025 14.5277 16.7512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.01 0.04 0.14 -0.02 0.07 0.18 -0.03 2 6 -0.10 -0.06 0.05 -0.05 0.02 0.03 -0.22 -0.06 0.12 3 6 0.08 0.06 -0.05 -0.07 -0.07 0.03 0.25 0.28 -0.12 4 6 -0.04 0.09 0.03 -0.04 0.09 0.02 0.11 -0.35 -0.06 5 6 0.08 -0.09 -0.04 -0.06 0.01 0.03 -0.18 0.15 0.09 6 6 0.04 0.07 -0.02 -0.01 -0.14 0.01 0.00 -0.19 0.00 7 1 -0.27 0.03 0.20 -0.29 0.03 0.17 0.22 -0.02 -0.09 8 1 0.08 -0.42 -0.04 0.09 -0.15 -0.05 0.15 -0.39 -0.08 9 1 0.13 -0.09 -0.06 0.48 -0.10 -0.25 0.02 -0.05 -0.02 10 6 0.04 -0.07 -0.01 0.06 -0.05 -0.03 -0.05 -0.01 0.02 11 6 -0.06 -0.04 0.02 0.08 0.02 -0.04 -0.05 0.02 0.03 12 1 -0.21 0.01 0.11 0.45 -0.13 -0.22 0.07 0.02 -0.04 13 1 -0.28 -0.36 0.14 0.14 0.09 -0.07 0.29 0.25 -0.14 14 1 0.13 0.23 -0.02 -0.04 -0.17 0.03 -0.06 -0.04 0.00 15 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.45 -0.02 0.01 0.20 -0.02 -0.02 0.12 0.02 19 1 0.11 -0.07 -0.09 -0.24 0.10 0.15 0.22 -0.09 -0.10 40 41 42 A A A Frequencies -- 1572.7257 1651.0943 1658.8111 Red. masses -- 8.3360 9.6259 9.8552 Frc consts -- 12.1482 15.4609 15.9775 IR Inten -- 140.3348 98.4326 18.0901 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 -0.20 0.37 0.10 2 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 0.25 -0.26 -0.13 3 6 -0.24 0.39 0.09 -0.37 0.26 0.15 0.06 -0.09 -0.02 4 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 0.21 0.05 -0.09 5 6 0.17 0.03 -0.08 -0.03 0.02 0.01 0.32 0.13 -0.16 6 6 -0.10 -0.04 0.05 -0.04 0.00 0.02 -0.35 -0.24 0.17 7 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 0.05 -0.02 8 1 -0.07 0.08 0.03 0.06 0.09 -0.03 -0.17 0.10 0.09 9 1 -0.22 0.01 0.10 -0.07 0.08 0.02 0.01 -0.18 0.00 10 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 -0.08 0.08 0.03 11 6 0.20 0.14 -0.14 -0.32 -0.12 0.14 -0.18 -0.06 0.08 12 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 0.09 0.16 -0.04 13 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 -0.19 0.03 0.10 14 1 0.15 -0.18 0.13 -0.15 0.14 0.05 -0.10 0.07 0.04 15 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 16 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.22 0.06 0.05 0.19 0.07 -0.08 -0.06 -0.02 0.03 19 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 -0.09 -0.03 43 44 45 A A A Frequencies -- 1734.2741 2707.7552 2709.9310 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0371 4.7355 4.7332 IR Inten -- 48.6808 34.7989 63.6268 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.02 0.00 0.03 0.59 -0.14 0.00 -0.09 0.02 8 1 0.09 0.25 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 9 1 0.11 0.14 -0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 10 6 -0.01 0.02 0.01 -0.05 -0.05 0.05 0.01 0.01 -0.01 11 6 0.02 0.01 -0.01 0.00 -0.01 -0.01 0.03 -0.07 -0.04 12 1 -0.04 0.18 0.02 0.00 -0.01 0.00 -0.01 -0.05 0.01 13 1 0.02 0.27 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 14 1 0.02 0.01 0.01 -0.07 0.06 0.07 -0.49 0.40 0.53 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.01 -0.01 0.59 0.08 -0.49 -0.08 -0.01 0.07 19 1 0.00 0.02 0.00 0.02 0.08 0.00 0.16 0.52 -0.03 46 47 48 A A A Frequencies -- 2743.8981 2746.8376 2756.4951 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5748 50.1963 71.8437 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 2 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 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 0.00 0.00 0.00 5 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 6 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 7 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 8 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 9 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 12 1 0.08 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 13 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 14 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 19 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 49 50 51 A A A Frequencies -- 2761.2228 2765.5653 2776.0101 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1429 209.4410 112.0009 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.01 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 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.01 0.00 6 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 7 1 0.07 0.69 -0.19 0.02 0.21 -0.06 0.02 0.17 -0.05 8 1 -0.18 -0.05 0.09 0.65 0.19 -0.33 0.11 0.03 -0.05 9 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 0.01 0.08 -0.01 10 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 11 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.04 0.04 -0.03 12 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 -0.04 -0.17 0.02 13 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 0.08 -0.08 -0.04 14 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 -0.29 0.28 0.33 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 -0.10 -0.02 0.09 19 1 0.03 0.11 0.00 0.06 0.23 0.00 -0.19 -0.76 0.01 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 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 -- 897.304532612.319053048.84329 X 0.99981 -0.00227 -0.01922 Y 0.00237 0.99999 0.00493 Z 0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01129 0.69086 0.59194 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.6 (Joules/Mol) 82.76782 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.10 138.12 155.05 227.81 314.06 (Kelvin) 344.26 419.84 437.36 500.76 603.78 628.10 644.94 704.13 803.14 1017.98 1025.39 1075.46 1170.86 1183.22 1230.81 1285.36 1291.80 1360.32 1374.94 1384.94 1418.19 1497.11 1522.25 1591.81 1678.93 1695.67 1718.54 1829.32 1873.17 1902.90 1956.26 1988.64 2083.48 2262.80 2375.55 2386.66 2495.23 3895.85 3898.98 3947.85 3952.08 3965.98 3972.78 3979.03 3994.05 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.223 99.479 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.867 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.857115D-44 -44.066961 -101.467928 Total V=0 0.400130D+17 16.602201 38.227981 Vib (Bot) 0.104623D-57 -57.980372 -133.504741 Vib (Bot) 1 0.312174D+01 0.494396 1.138389 Vib (Bot) 2 0.213940D+01 0.330292 0.760526 Vib (Bot) 3 0.190142D+01 0.279077 0.642600 Vib (Bot) 4 0.127743D+01 0.106339 0.244853 Vib (Bot) 5 0.906825D+00 -0.042477 -0.097806 Vib (Bot) 6 0.819746D+00 -0.086321 -0.198761 Vib (Bot) 7 0.654708D+00 -0.183952 -0.423565 Vib (Bot) 8 0.624210D+00 -0.204669 -0.471268 Vib (Bot) 9 0.530777D+00 -0.275088 -0.633413 Vib (Bot) 10 0.418535D+00 -0.378268 -0.870994 Vib (Bot) 11 0.397076D+00 -0.401126 -0.923627 Vib (Bot) 12 0.383104D+00 -0.416683 -0.959448 Vib (Bot) 13 0.338980D+00 -0.469826 -1.081815 Vib (Bot) 14 0.278912D+00 -0.554532 -1.276857 Vib (V=0) 0.488416D+03 2.688790 6.191168 Vib (V=0) 1 0.366152D+01 0.563662 1.297879 Vib (V=0) 2 0.269705D+01 0.430889 0.992159 Vib (V=0) 3 0.246606D+01 0.392003 0.902621 Vib (V=0) 4 0.187180D+01 0.272260 0.626901 Vib (V=0) 5 0.153553D+01 0.186259 0.428878 Vib (V=0) 6 0.146020D+01 0.164412 0.378573 Vib (V=0) 7 0.132380D+01 0.121822 0.280505 Vib (V=0) 8 0.129977D+01 0.113868 0.262191 Vib (V=0) 9 0.122919D+01 0.089621 0.206359 Vib (V=0) 10 0.115205D+01 0.061472 0.141545 Vib (V=0) 11 0.113849D+01 0.056329 0.129703 Vib (V=0) 12 0.112990D+01 0.053038 0.122126 Vib (V=0) 13 0.110408D+01 0.042999 0.099008 Vib (V=0) 14 0.107253D+01 0.030410 0.070022 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956967D+06 5.980897 13.771524 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000064 -0.000000690 -0.000000384 2 6 -0.000000631 -0.000000045 0.000000142 3 6 0.000000584 -0.000002235 0.000000913 4 6 0.000004339 0.000001978 0.000000253 5 6 -0.000001299 0.000000323 -0.000000479 6 6 0.000000398 0.000000799 -0.000000180 7 1 0.000000408 -0.000000126 -0.000000327 8 1 0.000000033 0.000000003 -0.000000068 9 1 0.000000130 0.000000100 0.000000264 10 6 -0.000002206 0.000000460 -0.000002132 11 6 -0.000001961 0.000000196 -0.000000781 12 1 -0.000000020 -0.000000057 0.000000131 13 1 0.000000155 -0.000000060 0.000000087 14 1 0.000000647 0.000000185 0.000001906 15 8 0.000001957 0.000003593 0.000002768 16 16 0.000002289 -0.000003713 -0.000000247 17 8 -0.000003883 0.000000176 -0.000000403 18 1 -0.000000673 -0.000000569 -0.000000942 19 1 -0.000000203 -0.000000316 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004339 RMS 0.000001404 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003894 RMS 0.000001106 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 --- -0.04658 0.00552 0.00701 0.00865 0.01086 Eigenvalues --- 0.01497 0.01725 0.01966 0.02277 0.02299 Eigenvalues --- 0.02521 0.02690 0.02820 0.03043 0.03253 Eigenvalues --- 0.03491 0.06192 0.07603 0.07985 0.08865 Eigenvalues --- 0.09862 0.10364 0.10809 0.10943 0.11154 Eigenvalues --- 0.11249 0.13814 0.14800 0.14982 0.16397 Eigenvalues --- 0.19369 0.22337 0.25542 0.26235 0.26445 Eigenvalues --- 0.26658 0.27210 0.27429 0.27738 0.28040 Eigenvalues --- 0.30880 0.40265 0.41083 0.43440 0.45176 Eigenvalues --- 0.49210 0.62200 0.64062 0.67297 0.70976 Eigenvalues --- 0.92282 Eigenvectors required to have negative eigenvalues: R14 D27 D22 D29 D19 1 0.69496 0.31197 -0.28435 0.25508 -0.24059 R19 R18 A29 R9 R7 1 0.16529 -0.16032 0.14721 -0.12459 -0.11187 Angle between quadratic step and forces= 74.57 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004131 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 2.55902 0.00000 0.00000 0.00000 0.00000 2.55901 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75785 0.00000 0.00000 0.00000 0.00000 2.75785 R7 2.58993 0.00000 0.00000 -0.00001 -0.00001 2.58993 R8 2.76110 0.00000 0.00000 0.00000 0.00000 2.76110 R9 2.59240 0.00000 0.00000 0.00000 0.00000 2.59240 R10 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R14 3.92596 0.00000 0.00000 0.00006 0.00006 3.92602 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R17 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R18 2.74753 0.00000 0.00000 0.00000 0.00000 2.74753 R19 4.17119 0.00000 0.00000 -0.00007 -0.00007 4.17112 R20 2.69828 0.00000 0.00000 0.00000 0.00000 2.69828 A1 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A2 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A4 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A5 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A6 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A7 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A8 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A9 2.11015 0.00000 0.00000 0.00001 0.00001 2.11016 A10 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A11 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A12 2.10303 0.00000 0.00000 0.00000 0.00000 2.10303 A13 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A14 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A15 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.13122 0.00000 0.00000 0.00000 0.00000 2.13122 A20 1.67304 0.00000 0.00000 0.00001 0.00001 1.67305 A21 2.16437 0.00000 0.00000 0.00000 0.00000 2.16438 A22 1.72901 0.00000 0.00000 0.00002 0.00002 1.72903 A23 1.97822 0.00000 0.00000 0.00000 0.00000 1.97823 A24 2.14665 0.00000 0.00000 -0.00001 -0.00001 2.14664 A25 2.12638 0.00000 0.00000 0.00000 0.00000 2.12638 A26 1.94797 0.00000 0.00000 0.00001 0.00001 1.94797 A27 2.12822 0.00000 0.00000 0.00001 0.00001 2.12823 A28 1.87622 0.00000 0.00000 0.00002 0.00002 1.87624 A29 2.24698 0.00000 0.00000 -0.00001 -0.00001 2.24697 D1 0.02044 0.00000 0.00000 -0.00002 -0.00002 0.02043 D2 -3.13279 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D3 -3.12318 0.00000 0.00000 -0.00001 -0.00001 -3.12319 D4 0.00678 0.00000 0.00000 -0.00001 -0.00001 0.00677 D5 0.00485 0.00000 0.00000 -0.00001 -0.00001 0.00484 D6 -3.13759 0.00000 0.00000 0.00000 0.00000 -3.13759 D7 -3.13480 0.00000 0.00000 -0.00001 -0.00001 -3.13481 D8 0.00595 0.00000 0.00000 -0.00001 -0.00001 0.00595 D9 -0.02957 0.00000 0.00000 0.00004 0.00004 -0.02953 D10 -3.03858 0.00000 0.00000 0.00006 0.00006 -3.03852 D11 3.12318 0.00000 0.00000 0.00004 0.00004 3.12322 D12 0.11418 0.00000 0.00000 0.00006 0.00006 0.11423 D13 0.01412 0.00000 0.00000 -0.00005 -0.00005 0.01407 D14 -3.00423 0.00000 0.00000 -0.00003 -0.00003 -3.00427 D15 3.02255 0.00000 0.00000 -0.00006 -0.00006 3.02249 D16 0.00420 0.00000 0.00000 -0.00005 -0.00005 0.00415 D17 0.10153 0.00000 0.00000 -0.00001 -0.00001 0.10151 D18 1.92641 0.00000 0.00000 0.00002 0.00002 1.92643 D19 -2.88354 0.00000 0.00000 -0.00005 -0.00005 -2.88359 D20 -2.90381 0.00000 0.00000 0.00000 0.00000 -2.90380 D21 -1.07892 0.00000 0.00000 0.00003 0.00003 -1.07889 D22 0.39432 0.00000 0.00000 -0.00004 -0.00004 0.39428 D23 0.01002 0.00000 0.00000 0.00003 0.00003 0.01004 D24 3.13209 0.00000 0.00000 0.00002 0.00002 3.13211 D25 3.02982 0.00000 0.00000 0.00001 0.00001 3.02983 D26 -0.13130 0.00000 0.00000 0.00001 0.00001 -0.13130 D27 -0.49623 0.00000 0.00000 0.00001 0.00001 -0.49622 D28 3.04831 0.00000 0.00000 -0.00001 -0.00001 3.04830 D29 2.77223 0.00000 0.00000 0.00003 0.00003 2.77225 D30 0.03358 0.00000 0.00000 0.00001 0.00001 0.03359 D31 -0.02013 0.00000 0.00000 0.00000 0.00000 -0.02013 D32 3.12234 0.00000 0.00000 0.00000 0.00000 3.12234 D33 -3.14134 0.00000 0.00000 0.00001 0.00001 -3.14134 D34 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D35 0.98849 0.00000 0.00000 -0.00003 -0.00003 0.98845 D36 -3.13258 0.00000 0.00000 -0.00003 -0.00003 -3.13261 D37 1.82032 0.00000 0.00000 0.00010 0.00010 1.82041 D38 1.33177 0.00000 0.00000 0.00008 0.00008 1.33185 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000148 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-3.227914D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3718 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3543 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0902 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0838 -DE/DX = 0.0 ! ! R14 R(10,15) 2.0775 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0851 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0826 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(15,18) 2.2073 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1831 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8777 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.9391 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6885 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3093 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9991 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1582 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4926 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.9028 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5121 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.6115 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4947 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6094 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0022 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3786 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8244 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6459 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5297 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.1099 -DE/DX = 0.0 ! ! A20 A(3,10,15) 95.8579 -DE/DX = 0.0 ! ! A21 A(3,10,18) 124.0095 -DE/DX = 0.0 ! ! A22 A(7,10,15) 99.0647 -DE/DX = 0.0 ! ! A23 A(7,10,18) 113.3438 -DE/DX = 0.0 ! ! A24 A(4,11,14) 122.9939 -DE/DX = 0.0 ! ! A25 A(4,11,19) 121.8326 -DE/DX = 0.0 ! ! A26 A(14,11,19) 111.6102 -DE/DX = 0.0 ! ! A27 A(10,15,16) 121.9383 -DE/DX = 0.0 ! ! A28 A(16,15,18) 107.4998 -DE/DX = 0.0 ! ! A29 A(15,16,17) 128.7423 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1713 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.4956 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.9448 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.3884 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2779 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7704 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.6106 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3411 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.6945 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -174.0976 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 178.9449 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.5418 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8089 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -172.13 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 173.1795 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2406 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 5.817 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 110.3752 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -165.2145 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -166.3758 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -61.8177 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 22.5927 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.574 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.4553 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 173.5957 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -7.523 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -28.4322 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) 174.6551 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 158.8369 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) 1.9241 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1533 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.897 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.9858 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.0645 -DE/DX = 0.0 ! ! D35 D(3,10,15,16) 56.6361 -DE/DX = 0.0 ! ! D36 D(7,10,15,16) -179.4835 -DE/DX = 0.0 ! ! D37 D(10,15,16,17) 104.2966 -DE/DX = 0.0 ! ! 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You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 22:04:56 2018.