Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12408. 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 26-Feb-2018 ****************************************** %chk=H:\2017-2018 labs\computational\excercise 3\che\yz20215_E3_che_TS_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.65603 -0.72988 -0.64535 C 0.65607 0.72996 -0.64529 C 1.80168 1.41357 -0.05877 C 2.85281 0.72394 0.44651 C 2.85277 -0.72405 0.44647 C 1.80158 -1.41359 -0.05883 C -0.48521 -1.41311 -0.99094 C -0.48517 1.41325 -0.99078 H 1.78398 2.50332 -0.05894 H 3.71955 1.23174 0.8684 H 3.71948 -1.23192 0.8683 H 1.78381 -2.50334 -0.05903 H -0.60163 -2.46548 -0.75848 H -1.17755 1.09235 -1.7633 S -1.81074 -0.00001 0.37047 O -1.42175 -0.00008 1.74025 O -3.12576 0.00001 -0.18035 H -1.17757 -1.09214 -1.76345 H -0.60156 2.46562 -0.75831 Add virtual bond connecting atoms S15 and C7 Dist= 4.47D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.47D+00. Add virtual bond connecting atoms S15 and H14 Dist= 4.69D+00. Add virtual bond connecting atoms S15 and H18 Dist= 4.69D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.084 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.368 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.368 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.084 calculate D2E/DX2 analytically ! ! R19 R(14,15) 2.4793 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.4239 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.4257 calculate D2E/DX2 analytically ! ! R22 R(15,18) 2.4794 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9773 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8141 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3815 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9779 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8122 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3828 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4121 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1426 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4378 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5941 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6236 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7817 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5942 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7816 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6235 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4122 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1428 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4375 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 121.1917 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.352 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 124.154 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 113.3243 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 111.7797 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 124.1534 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 91.3527 calculate D2E/DX2 analytically ! ! A26 A(2,8,19) 121.1935 calculate D2E/DX2 analytically ! ! A27 A(14,8,19) 111.7771 calculate D2E/DX2 analytically ! ! A28 A(15,8,19) 113.3293 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 73.28 calculate D2E/DX2 analytically ! ! A30 A(7,15,14) 67.9865 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 113.585 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 107.1094 calculate D2E/DX2 analytically ! ! A33 A(8,15,16) 113.5844 calculate D2E/DX2 analytically ! ! A34 A(8,15,17) 107.1109 calculate D2E/DX2 analytically ! ! A35 A(8,15,18) 67.9866 calculate D2E/DX2 analytically ! ! A36 A(14,15,16) 139.3008 calculate D2E/DX2 analytically ! ! A37 A(14,15,17) 84.4367 calculate D2E/DX2 analytically ! ! A38 A(14,15,18) 52.2762 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 128.5805 calculate D2E/DX2 analytically ! ! A40 A(16,15,18) 139.3013 calculate D2E/DX2 analytically ! ! A41 A(17,15,18) 84.4356 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0026 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7309 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7356 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0021 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4531 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5302 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0168 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9665 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) -163.958 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -45.4512 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) 36.8346 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) 5.4172 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.924 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) -153.7902 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4485 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5342 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0124 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9703 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8357 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 45.448 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 163.9619 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.7886 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -123.9276 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -5.4137 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4869 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.8044 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.538 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1707 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0011 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.721 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7186 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0014 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4899 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5356 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.8011 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1734 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 50.4065 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,14) 77.1674 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,16) -58.5405 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,17) 153.6428 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,8) 175.459 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,14) -157.7802 calculate D2E/DX2 analytically ! ! D43 D(13,7,15,16) 66.512 calculate D2E/DX2 analytically ! ! D44 D(13,7,15,17) -81.3047 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) -50.4063 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,16) 58.5414 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,17) -153.6407 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,18) -77.1672 calculate D2E/DX2 analytically ! ! D49 D(19,8,15,7) -175.4629 calculate D2E/DX2 analytically ! ! D50 D(19,8,15,16) -66.5151 calculate D2E/DX2 analytically ! ! D51 D(19,8,15,17) 81.3027 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,18) 157.7762 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656032 -0.729878 -0.645350 2 6 0 0.656072 0.729961 -0.645287 3 6 0 1.801676 1.413572 -0.058768 4 6 0 2.852811 0.723939 0.446509 5 6 0 2.852766 -0.724048 0.446465 6 6 0 1.801580 -1.413589 -0.058834 7 6 0 -0.485210 -1.413111 -0.990937 8 6 0 -0.485172 1.413251 -0.990781 9 1 0 1.783983 2.503320 -0.058936 10 1 0 3.719550 1.231736 0.868398 11 1 0 3.719484 -1.231923 0.868303 12 1 0 1.783811 -2.503336 -0.059030 13 1 0 -0.601626 -2.465480 -0.758482 14 1 0 -1.177554 1.092354 -1.763304 15 16 0 -1.810737 -0.000008 0.370470 16 8 0 -1.421752 -0.000082 1.740246 17 8 0 -3.125756 0.000007 -0.180347 18 1 0 -1.177571 -1.092138 -1.763447 19 1 0 -0.601560 2.465619 -0.758312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459839 0.000000 3 C 2.500191 1.457305 0.000000 4 C 2.851592 2.453104 1.354911 0.000000 5 C 2.453107 2.851584 2.435050 1.447987 0.000000 6 C 1.457306 2.500184 2.827161 2.435053 1.354912 7 C 1.374289 2.452500 3.753521 4.216114 3.699056 8 C 2.452483 1.374296 2.469478 3.699065 4.216106 9 H 3.474151 2.181924 1.089892 2.136367 3.437096 10 H 3.940115 3.453682 2.137976 1.089534 2.180466 11 H 3.453684 3.940106 3.396482 2.180465 1.089534 12 H 2.181928 3.474148 3.916949 3.437097 2.136365 13 H 2.146350 3.435908 4.616547 4.853610 4.051828 14 H 2.816450 2.177952 3.447381 4.611165 4.942254 15 S 2.765782 2.765821 3.902817 4.720017 4.719986 16 O 3.246669 3.246703 3.952892 4.524362 4.524323 17 O 3.879546 3.879591 5.127625 6.054774 6.054740 18 H 2.177952 2.816482 4.249756 4.942269 4.611162 19 H 3.435913 2.146374 2.715089 4.051879 4.853641 6 7 8 9 10 6 C 0.000000 7 C 2.469458 0.000000 8 C 3.753503 2.826362 0.000000 9 H 3.916949 4.621287 2.684334 0.000000 10 H 3.396485 5.303994 4.600998 2.494653 0.000000 11 H 2.137976 4.600984 5.303986 4.307897 2.463659 12 H 1.089892 2.684306 4.621266 5.006656 4.307896 13 H 2.715029 1.084006 3.887426 5.556030 5.915125 14 H 4.249730 2.711687 1.085891 3.696809 5.561197 15 S 3.902736 2.367976 2.368001 4.401483 5.687636 16 O 3.952791 3.214517 3.214530 4.447563 5.358216 17 O 5.127539 3.102651 3.102700 5.512427 7.033864 18 H 3.447372 1.085891 2.711716 4.960189 6.025678 19 H 4.616558 3.887441 1.084005 2.486235 4.779189 11 12 13 14 15 11 H 0.000000 12 H 2.494648 0.000000 13 H 4.779130 2.486157 0.000000 14 H 6.025662 4.960163 3.741596 0.000000 15 S 5.687600 4.401352 2.969012 2.479348 0.000000 16 O 5.358174 4.447393 3.604780 3.678031 1.423937 17 O 7.033820 5.512286 3.575486 2.737602 1.425719 18 H 5.561187 3.696796 1.796590 2.184492 2.479365 19 H 5.915160 5.556033 4.931099 1.796562 2.969103 16 17 18 19 16 O 0.000000 17 O 2.567549 0.000000 18 H 3.678053 2.737592 0.000000 19 H 3.604884 3.575591 3.741620 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656032 -0.729878 -0.645350 2 6 0 0.656072 0.729961 -0.645287 3 6 0 1.801676 1.413572 -0.058768 4 6 0 2.852811 0.723939 0.446509 5 6 0 2.852766 -0.724048 0.446465 6 6 0 1.801580 -1.413589 -0.058834 7 6 0 -0.485210 -1.413111 -0.990937 8 6 0 -0.485172 1.413251 -0.990781 9 1 0 1.783983 2.503320 -0.058936 10 1 0 3.719550 1.231736 0.868398 11 1 0 3.719484 -1.231923 0.868303 12 1 0 1.783811 -2.503336 -0.059030 13 1 0 -0.601626 -2.465480 -0.758482 14 1 0 -1.177554 1.092354 -1.763304 15 16 0 -1.810737 -0.000008 0.370470 16 8 0 -1.421752 -0.000082 1.740246 17 8 0 -3.125756 0.000007 -0.180347 18 1 0 -1.177571 -1.092138 -1.763447 19 1 0 -0.601560 2.465619 -0.758312 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052685 0.7011321 0.6546518 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.239721023588 -1.379269644962 -1.219534845754 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.239796580809 1.379426263145 -1.219415793008 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 3.404674382644 2.671263859547 -0.111055511274 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 5.391031676369 1.368046380261 0.843779639972 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 5.390946670259 -1.368252493718 0.843696492022 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 3.404493030568 -2.671296164030 -0.111180233199 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 C7 Shell 7 SP 6 bf 25 - 28 -0.916913792864 -2.670392924791 -1.872599630840 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -0.916842044886 2.670657207605 -1.872304833563 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 3.371239434419 4.730589133021 -0.111372985264 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 7.028931003990 2.327643660257 1.641034308449 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 H11 Shell 11 S 6 bf 35 - 35 7.028806335773 -2.327997134563 1.640854784466 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.370914510669 -4.730619548551 -0.111550619521 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 -1.136908127409 -4.659082128067 -1.433323342620 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 -2.225254397230 2.064249745647 -3.332161734918 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 S15 Shell 15 SPD 6 bf 39 - 47 -3.421796835415 -0.000015286128 0.700086754554 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 O16 Shell 16 SP 6 bf 48 - 51 -2.686721715613 -0.000155117382 3.288588257953 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 O17 Shell 17 SP 6 bf 52 - 55 -5.906822604957 0.000013031097 -0.340806524784 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 -2.225286474952 -2.063841873833 -3.332431965755 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 -1.136783512982 4.659344516080 -1.433002089177 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 337.7124554793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173899470E-02 A.U. after 20 cycles NFock= 19 Conv=0.45D-08 -V/T= 1.0001 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=1.45D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=9.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.65D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.99D-06 Max=8.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=2.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.04D-08 Max=8.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.32D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.80D-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 -- -1.17909 -1.10952 -1.09178 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04675 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16993 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30122 0.30211 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09178 -1.03167 -0.99733 1 1 C 1S 0.06067 0.41304 -0.05959 -0.25026 0.30071 2 1PX -0.02543 0.02945 -0.00347 0.18557 0.00027 3 1PY 0.01004 0.06034 -0.00581 -0.02707 -0.20440 4 1PZ 0.00350 0.03335 0.00416 0.06584 0.01898 5 2 C 1S 0.06067 0.41303 -0.05959 -0.25023 -0.30075 6 1PX -0.02543 0.02945 -0.00347 0.18557 -0.00027 7 1PY -0.01004 -0.06035 0.00581 0.02708 -0.20438 8 1PZ 0.00349 0.03334 0.00416 0.06584 -0.01899 9 3 C 1S 0.01806 0.32673 -0.04901 0.17467 -0.38235 10 1PX -0.00965 -0.01727 -0.00023 0.15218 0.03734 11 1PY -0.00713 -0.11650 0.01664 -0.06356 0.00331 12 1PZ -0.00276 -0.00815 0.00171 0.06943 0.01755 13 4 C 1S 0.00848 0.29616 -0.04783 0.38778 -0.17279 14 1PX -0.00569 -0.09897 0.01417 -0.03798 0.07632 15 1PY -0.00161 -0.04477 0.00723 -0.06443 -0.11992 16 1PZ -0.00227 -0.04783 0.00738 -0.01981 0.03667 17 5 C 1S 0.00848 0.29617 -0.04783 0.38777 0.17282 18 1PX -0.00569 -0.09896 0.01417 -0.03797 -0.07633 19 1PY 0.00162 0.04477 -0.00723 0.06444 -0.11990 20 1PZ -0.00227 -0.04783 0.00738 -0.01981 -0.03668 21 6 C 1S 0.01806 0.32673 -0.04901 0.17463 0.38236 22 1PX -0.00965 -0.01727 -0.00023 0.15219 -0.03732 23 1PY 0.00713 0.11650 -0.01664 0.06354 0.00332 24 1PZ -0.00276 -0.00814 0.00171 0.06944 -0.01755 25 7 C 1S 0.06749 0.19937 -0.05041 -0.31642 0.30269 26 1PX -0.00850 0.08853 0.00021 -0.05478 0.09978 27 1PY 0.02723 0.06519 -0.01343 -0.07968 -0.00185 28 1PZ 0.01849 0.02934 0.00668 -0.00869 0.03427 29 8 C 1S 0.06749 0.19936 -0.05040 -0.31639 -0.30272 30 1PX -0.00850 0.08852 0.00021 -0.05476 -0.09979 31 1PY -0.02723 -0.06519 0.01343 0.07968 -0.00184 32 1PZ 0.01848 0.02933 0.00668 -0.00868 -0.03427 33 9 H 1S 0.00608 0.09960 -0.01539 0.04586 -0.17474 34 10 H 1S 0.00150 0.08381 -0.01417 0.14412 -0.06974 35 11 H 1S 0.00150 0.08381 -0.01417 0.14412 0.06975 36 12 H 1S 0.00608 0.09960 -0.01539 0.04584 0.17474 37 13 H 1S 0.02308 0.06507 -0.01686 -0.10629 0.14076 38 14 H 1S 0.03844 0.06965 -0.03630 -0.14306 -0.09384 39 15 S 1S 0.63389 -0.02778 -0.00743 -0.02251 0.00000 40 1PX -0.15141 0.12078 0.30236 -0.09624 0.00000 41 1PY -0.00001 0.00000 -0.00002 0.00000 -0.04854 42 1PZ 0.14322 0.00138 0.36662 0.07500 0.00000 43 1D 0 0.04153 0.00558 0.07700 0.00422 0.00000 44 1D+1 0.07305 -0.01519 -0.00929 0.01605 0.00000 45 1D-1 -0.00001 0.00000 -0.00001 0.00000 0.00366 46 1D+2 0.05204 -0.01260 -0.04378 0.00717 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 -0.00448 48 16 O 1S 0.44563 0.02139 0.58785 0.06690 0.00000 49 1PX -0.09695 0.01912 -0.02875 -0.02637 0.00000 50 1PY 0.00001 0.00000 0.00001 0.00000 -0.01148 51 1PZ -0.24612 -0.00876 -0.18223 -0.00624 0.00000 52 17 O 1S 0.42850 -0.15836 -0.57016 0.08781 0.00000 53 1PX 0.22784 -0.04864 -0.17944 0.00867 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 -0.01147 55 1PZ 0.12373 -0.03187 -0.04355 0.03045 0.00000 56 18 H 1S 0.03844 0.06965 -0.03630 -0.14306 0.09383 57 19 H 1S 0.02308 0.06507 -0.01686 -0.10628 -0.14077 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S 0.13119 -0.19807 0.20640 0.21134 -0.02954 2 1PX -0.15858 -0.21370 -0.04183 0.13356 0.03355 3 1PY -0.08667 -0.07072 0.31043 -0.12605 0.04753 4 1PZ -0.05866 -0.08261 -0.03363 0.06275 0.05929 5 2 C 1S -0.13121 -0.19807 0.20639 -0.21134 -0.02956 6 1PX 0.15858 -0.21370 -0.04184 -0.13357 0.03353 7 1PY -0.08666 0.07074 -0.31043 -0.12603 -0.04755 8 1PZ 0.05865 -0.08260 -0.03366 -0.06275 0.05927 9 3 C 1S 0.28200 -0.18681 -0.29078 -0.12658 0.03963 10 1PX 0.16703 0.14968 -0.01807 0.26164 0.01088 11 1PY -0.01299 0.01753 -0.19786 -0.01174 -0.01227 12 1PZ 0.07694 0.07987 -0.01354 0.13106 0.01557 13 4 C 1S 0.28037 0.29489 0.10220 0.24444 -0.03383 14 1PX -0.06407 0.15313 0.10912 0.06757 -0.05676 15 1PY 0.18573 -0.11617 -0.20262 0.15084 0.03126 16 1PZ -0.03184 0.07639 0.05056 0.03386 -0.02281 17 5 C 1S -0.28036 0.29489 0.10219 -0.24444 -0.03385 18 1PX 0.06408 0.15314 0.10914 -0.06756 -0.05677 19 1PY 0.18572 0.11616 0.20262 0.15085 -0.03124 20 1PZ 0.03185 0.07640 0.05056 -0.03385 -0.02282 21 6 C 1S -0.28200 -0.18681 -0.29078 0.12658 0.03964 22 1PX -0.16703 0.14968 -0.01807 -0.26165 0.01085 23 1PY -0.01298 -0.01754 0.19787 -0.01172 0.01227 24 1PZ -0.07694 0.07987 -0.01353 -0.13106 0.01556 25 7 C 1S 0.35980 0.28077 -0.16837 -0.24340 -0.08834 26 1PX 0.03078 -0.10641 0.06144 0.20056 -0.06994 27 1PY -0.00315 -0.01003 0.17413 0.06880 0.05499 28 1PZ 0.00223 -0.04934 0.01183 0.08763 0.04783 29 8 C 1S -0.35979 0.28079 -0.16838 0.24340 -0.08831 30 1PX -0.03078 -0.10641 0.06144 -0.20055 -0.06996 31 1PY -0.00315 0.01004 -0.17413 0.06883 -0.05499 32 1PZ -0.00223 -0.04934 0.01182 -0.08762 0.04782 33 9 H 1S 0.11675 -0.07304 -0.24978 -0.06685 0.00924 34 10 H 1S 0.13797 0.18816 0.05355 0.19401 -0.03997 35 11 H 1S -0.13797 0.18816 0.05355 -0.19401 -0.03999 36 12 H 1S -0.11675 -0.07304 -0.24978 0.06685 0.00924 37 13 H 1S 0.16442 0.13488 -0.18089 -0.15849 -0.06271 38 14 H 1S -0.14828 0.19273 -0.08305 0.20663 -0.02087 39 15 S 1S 0.00000 0.09479 -0.00699 -0.00003 0.50448 40 1PX 0.00000 0.08007 0.00409 0.00000 0.06770 41 1PY -0.06997 0.00000 0.00000 0.09161 0.00001 42 1PZ -0.00001 -0.07204 0.00409 0.00001 -0.05752 43 1D 0 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0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.46482 52 17 O 1S 0.00000 1.87419 53 1PX 0.00000 0.00000 1.51514 54 1PY 0.00000 0.00000 0.00000 1.64442 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.63914 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 56 57 56 18 H 1S 0.82430 57 19 H 1S 0.00000 0.83412 Gross orbital populations: 1 1 1 C 1S 1.08973 2 1PX 0.94268 3 1PY 0.95306 4 1PZ 0.96333 5 2 C 1S 1.08973 6 1PX 0.94268 7 1PY 0.95305 8 1PZ 0.96333 9 3 C 1S 1.11069 10 1PX 0.98471 11 1PY 1.07192 12 1PZ 1.00485 13 4 C 1S 1.10810 14 1PX 1.03476 15 1PY 0.99097 16 1PZ 0.99167 17 5 C 1S 1.10810 18 1PX 1.03476 19 1PY 0.99098 20 1PZ 0.99167 21 6 C 1S 1.11069 22 1PX 0.98471 23 1PY 1.07192 24 1PZ 1.00485 25 7 C 1S 1.13338 26 1PX 1.05872 27 1PY 1.13173 28 1PZ 1.08881 29 8 C 1S 1.13338 30 1PX 1.05872 31 1PY 1.13172 32 1PZ 1.08882 33 9 H 1S 0.84451 34 10 H 1S 0.84977 35 11 H 1S 0.84977 36 12 H 1S 0.84451 37 13 H 1S 0.83412 38 14 H 1S 0.82430 39 15 S 1S 1.80176 40 1PX 0.81609 41 1PY 0.75529 42 1PZ 0.80753 43 1D 0 0.10733 44 1D+1 0.20228 45 1D-1 0.05505 46 1D+2 0.06772 47 1D-2 0.04651 48 16 O 1S 1.87481 49 1PX 1.66811 50 1PY 1.63618 51 1PZ 1.46482 52 17 O 1S 1.87419 53 1PX 1.51514 54 1PY 1.64442 55 1PZ 1.63914 56 18 H 1S 0.82430 57 19 H 1S 0.83412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948803 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948791 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172172 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125509 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125514 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172168 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 4.412634 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412643 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844515 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834115 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824300 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659558 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643920 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672886 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824298 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834115 Mulliken charges: 1 1 C 0.051197 2 C 0.051209 3 C -0.172172 4 C -0.125509 5 C -0.125514 6 C -0.172168 7 C -0.412634 8 C -0.412643 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155485 13 H 0.165885 14 H 0.175700 15 S 1.340442 16 O -0.643920 17 O -0.672886 18 H 0.175702 19 H 0.165885 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051197 2 C 0.051209 3 C -0.016685 4 C 0.024718 5 C 0.024713 6 C -0.016683 7 C -0.071047 8 C -0.071058 15 S 1.340442 16 O -0.643920 17 O -0.672886 APT charges: 1 1 C 0.051197 2 C 0.051209 3 C -0.172172 4 C -0.125509 5 C -0.125514 6 C -0.172168 7 C -0.412634 8 C -0.412643 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155485 13 H 0.165885 14 H 0.175700 15 S 1.340442 16 O -0.643920 17 O -0.672886 18 H 0.175702 19 H 0.165885 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051197 2 C 0.051209 3 C -0.016685 4 C 0.024718 5 C 0.024713 6 C -0.016683 7 C -0.071047 8 C -0.071058 15 S 1.340442 16 O -0.643920 17 O -0.672886 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2223 Y= 0.0001 Z= -1.9532 Tot= 3.7680 N-N= 3.377124554793D+02 E-N=-6.035238259216D+02 KE=-3.434125343530D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179094 -0.911279 2 O -1.109519 -1.101021 3 O -1.091784 -0.871267 4 O -1.031675 -1.024894 5 O -0.997327 -1.002860 6 O -0.910143 -0.910248 7 O -0.858973 -0.859477 8 O -0.782180 -0.777059 9 O -0.736733 -0.735604 10 O -0.731251 -0.607867 11 O -0.640870 -0.624416 12 O -0.619889 -0.575839 13 O -0.601197 -0.606867 14 O -0.554958 -0.472080 15 O -0.552544 -0.403009 16 O -0.541594 -0.426797 17 O -0.537174 -0.519992 18 O -0.532718 -0.426761 19 O -0.521922 -0.533826 20 O -0.512252 -0.481296 21 O -0.481915 -0.442138 22 O -0.466791 -0.448290 23 O -0.443618 -0.438850 24 O -0.435140 -0.269252 25 O -0.431656 -0.268669 26 O -0.415218 -0.381817 27 O -0.398901 -0.404879 28 O -0.329451 -0.289293 29 O -0.329429 -0.354981 30 V -0.054840 -0.293508 31 V -0.015585 -0.176840 32 V 0.016250 -0.263527 33 V 0.027783 -0.230581 34 V 0.046747 -0.097458 35 V 0.082053 -0.238586 36 V 0.102038 -0.037341 37 V 0.130768 -0.214235 38 V 0.134065 -0.206934 39 V 0.148559 -0.229271 40 V 0.159655 -0.196001 41 V 0.169935 -0.217928 42 V 0.175798 -0.197582 43 V 0.183566 -0.207583 44 V 0.196614 -0.235345 45 V 0.197517 -0.222739 46 V 0.201911 -0.240600 47 V 0.204241 -0.244158 48 V 0.208171 -0.268416 49 V 0.213879 -0.230417 50 V 0.215101 -0.230320 51 V 0.215317 -0.232412 52 V 0.220597 -0.224933 53 V 0.289530 -0.077380 54 V 0.292936 -0.123733 55 V 0.301223 -0.085607 56 V 0.302107 -0.106764 57 V 0.337418 -0.036232 Total kinetic energy from orbitals=-3.434125343530D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.070 -0.001 83.335 27.278 0.000 56.606 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 -0.000000212 -0.000002884 0.000004026 2 6 -0.000011210 0.000005338 -0.000000266 3 6 -0.000001770 0.000001086 -0.000001403 4 6 0.000001011 -0.000002704 -0.000000583 5 6 0.000000034 0.000002092 0.000000395 6 6 0.000001426 -0.000000176 -0.000002312 7 6 0.000002546 -0.000000993 -0.000000384 8 6 0.000010114 -0.000000047 -0.000005772 9 1 -0.000000472 -0.000000164 0.000000853 10 1 0.000000182 -0.000000253 -0.000000618 11 1 -0.000000332 0.000000170 0.000000555 12 1 -0.000000190 0.000000237 -0.000000043 13 1 -0.000001515 0.000000404 0.000000110 14 1 -0.000000477 -0.000001145 0.000001425 15 16 -0.000002820 0.000001119 0.000000417 16 8 0.000001604 -0.000000137 -0.000000796 17 8 0.000001829 0.000000293 -0.000001289 18 1 0.000000265 -0.000000260 0.000000870 19 1 -0.000000013 -0.000001976 0.000004816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011210 RMS 0.000002658 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009958 RMS 0.000001271 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04103 0.00609 0.00668 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01807 0.01999 0.02113 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03590 Eigenvalues --- 0.03694 0.04570 0.06616 0.07903 0.10307 Eigenvalues --- 0.10514 0.10922 0.11043 0.11049 0.11630 Eigenvalues --- 0.14792 0.14917 0.15918 0.22737 0.23390 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35677 0.38931 0.42780 Eigenvalues --- 0.49748 0.52278 0.55777 0.59523 0.63731 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D11 D22 1 0.52916 0.52911 0.29144 -0.29143 0.24289 D14 R22 R19 A29 R5 1 -0.24288 0.11451 0.11450 -0.10810 -0.09884 RFO step: Lambda0=6.734583724D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005599 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 2.75870 0.00000 0.00000 0.00001 0.00001 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59703 0.00000 0.00000 0.00000 0.00000 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59704 -0.00001 0.00000 -0.00001 -0.00001 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73630 0.00000 0.00000 -0.00001 -0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47483 0.00000 0.00000 0.00001 0.00001 4.47484 R15 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R16 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R17 4.47487 0.00000 0.00000 -0.00004 -0.00004 4.47484 R18 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R19 4.68529 0.00000 0.00000 -0.00002 -0.00002 4.68526 R20 2.69085 0.00000 0.00000 0.00000 0.00000 2.69085 R21 2.69422 0.00000 0.00000 0.00000 0.00000 2.69421 R22 4.68532 0.00000 0.00000 -0.00006 -0.00006 4.68526 A1 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A3 2.11851 0.00000 0.00000 0.00001 0.00001 2.11851 A4 2.05910 0.00000 0.00000 -0.00001 -0.00001 2.05910 A5 2.09112 0.00000 0.00000 0.00003 0.00003 2.09115 A6 2.11853 0.00000 0.00000 -0.00002 -0.00002 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.11519 0.00000 0.00000 0.00001 0.00001 2.11521 A20 1.59439 0.00000 0.00000 0.00001 0.00001 1.59440 A21 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A22 1.97788 0.00000 0.00000 0.00000 0.00000 1.97789 A23 1.95092 0.00000 0.00000 -0.00001 -0.00001 1.95092 A24 2.16689 0.00000 0.00000 0.00001 0.00001 2.16689 A25 1.59440 0.00000 0.00000 0.00000 0.00000 1.59440 A26 2.11523 0.00000 0.00000 -0.00002 -0.00002 2.11521 A27 1.95088 0.00000 0.00000 0.00004 0.00004 1.95092 A28 1.97797 0.00000 0.00000 -0.00008 -0.00008 1.97789 A29 1.27898 0.00000 0.00000 0.00002 0.00002 1.27900 A30 1.18659 0.00000 0.00000 0.00003 0.00003 1.18662 A31 1.98243 0.00000 0.00000 -0.00002 -0.00002 1.98242 A32 1.86941 0.00000 0.00000 -0.00001 -0.00001 1.86940 A33 1.98242 0.00000 0.00000 -0.00001 -0.00001 1.98242 A34 1.86944 0.00000 0.00000 -0.00003 -0.00003 1.86940 A35 1.18659 0.00000 0.00000 0.00003 0.00003 1.18662 A36 2.43126 0.00000 0.00000 0.00000 0.00000 2.43125 A37 1.47370 0.00000 0.00000 -0.00004 -0.00004 1.47366 A38 0.91239 0.00000 0.00000 0.00004 0.00004 0.91243 A39 2.24415 0.00000 0.00000 0.00003 0.00003 2.24419 A40 2.43127 0.00000 0.00000 -0.00001 -0.00001 2.43125 A41 1.47368 0.00000 0.00000 -0.00002 -0.00002 1.47366 D1 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D2 -2.96236 0.00000 0.00000 -0.00008 -0.00008 -2.96244 D3 2.96245 0.00000 0.00000 0.00000 0.00000 2.96244 D4 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D5 -0.02536 0.00000 0.00000 0.00002 0.00002 -0.02534 D6 3.13339 0.00000 0.00000 0.00001 0.00001 3.13341 D7 -2.98481 0.00000 0.00000 -0.00003 -0.00003 -2.98483 D8 0.17395 0.00000 0.00000 -0.00003 -0.00003 0.17392 D9 -2.86161 0.00000 0.00000 0.00004 0.00004 -2.86157 D10 -0.79327 0.00000 0.00000 0.00005 0.00005 -0.79322 D11 0.64288 0.00000 0.00000 0.00002 0.00002 0.64290 D12 0.09455 0.00000 0.00000 0.00008 0.00008 0.09463 D13 2.16288 0.00000 0.00000 0.00009 0.00009 2.16298 D14 -2.68414 0.00000 0.00000 0.00006 0.00006 -2.68408 D15 0.02528 0.00000 0.00000 0.00006 0.00006 0.02534 D16 -3.13346 0.00000 0.00000 0.00006 0.00006 -3.13341 D17 2.98473 0.00000 0.00000 0.00010 0.00010 2.98483 D18 -0.17401 0.00000 0.00000 0.00010 0.00010 -0.17392 D19 -0.64290 0.00000 0.00000 0.00000 0.00000 -0.64290 D20 0.79322 0.00000 0.00000 0.00001 0.00001 0.79322 D21 2.86168 0.00000 0.00000 -0.00010 -0.00010 2.86157 D22 2.68412 0.00000 0.00000 -0.00004 -0.00004 2.68408 D23 -2.16295 0.00000 0.00000 -0.00003 -0.00003 -2.16298 D24 -0.09449 0.00000 0.00000 -0.00014 -0.00014 -0.09463 D25 -0.02595 0.00000 0.00000 -0.00005 -0.00005 -0.02600 D26 3.12073 0.00000 0.00000 -0.00005 -0.00005 3.12068 D27 3.13353 0.00000 0.00000 -0.00004 -0.00004 3.13348 D28 -0.00298 0.00000 0.00000 -0.00004 -0.00004 -0.00302 D29 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D30 -3.13672 0.00000 0.00000 0.00003 0.00003 -3.13670 D31 3.13668 0.00000 0.00000 0.00001 0.00001 3.13670 D32 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.13349 0.00000 0.00000 0.00000 0.00000 -3.13348 D35 -3.12067 0.00000 0.00000 -0.00001 -0.00001 -3.12068 D36 0.00303 0.00000 0.00000 -0.00001 -0.00001 0.00302 D37 0.87976 0.00000 0.00000 -0.00003 -0.00003 0.87973 D38 1.34683 0.00000 0.00000 -0.00003 -0.00003 1.34680 D39 -1.02172 0.00000 0.00000 -0.00003 -0.00003 -1.02176 D40 2.68157 0.00000 0.00000 -0.00006 -0.00006 2.68151 D41 3.06234 0.00000 0.00000 -0.00001 -0.00001 3.06233 D42 -2.75378 0.00000 0.00000 -0.00001 -0.00001 -2.75379 D43 1.16085 0.00000 0.00000 -0.00001 -0.00001 1.16084 D44 -1.41904 0.00000 0.00000 -0.00004 -0.00004 -1.41907 D45 -0.87976 0.00000 0.00000 0.00003 0.00003 -0.87973 D46 1.02174 0.00000 0.00000 0.00001 0.00001 1.02176 D47 -2.68154 0.00000 0.00000 0.00002 0.00002 -2.68151 D48 -1.34682 0.00000 0.00000 0.00002 0.00002 -1.34680 D49 -3.06241 0.00000 0.00000 0.00008 0.00008 -3.06233 D50 -1.16091 0.00000 0.00000 0.00006 0.00006 -1.16084 D51 1.41900 0.00000 0.00000 0.00007 0.00007 1.41907 D52 2.75371 0.00000 0.00000 0.00007 0.00007 2.75379 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000256 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-1.240460D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.084 -DE/DX = 0.0 ! ! R14 R(7,15) 2.368 -DE/DX = 0.0 ! ! R15 R(7,18) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.368 -DE/DX = 0.0 ! ! R18 R(8,19) 1.084 -DE/DX = 0.0 ! ! R19 R(14,15) 2.4793 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R21 R(15,17) 1.4257 -DE/DX = 0.0 ! ! R22 R(15,18) 2.4794 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9773 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8141 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3815 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9779 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8122 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3828 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4121 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1426 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4378 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5941 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6236 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7816 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4122 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1428 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4375 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.1917 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.352 -DE/DX = 0.0 ! ! A21 A(1,7,18) 124.154 -DE/DX = 0.0 ! ! A22 A(13,7,15) 113.3243 -DE/DX = 0.0 ! ! A23 A(13,7,18) 111.7797 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.1534 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3527 -DE/DX = 0.0 ! ! A26 A(2,8,19) 121.1935 -DE/DX = 0.0 ! ! A27 A(14,8,19) 111.7771 -DE/DX = 0.0 ! ! A28 A(15,8,19) 113.3293 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.28 -DE/DX = 0.0 ! ! A30 A(7,15,14) 67.9865 -DE/DX = 0.0 ! ! A31 A(7,15,16) 113.585 -DE/DX = 0.0 ! ! A32 A(7,15,17) 107.1094 -DE/DX = 0.0 ! ! A33 A(8,15,16) 113.5844 -DE/DX = 0.0 ! ! A34 A(8,15,17) 107.1109 -DE/DX = 0.0 ! ! A35 A(8,15,18) 67.9866 -DE/DX = 0.0 ! ! A36 A(14,15,16) 139.3008 -DE/DX = 0.0 ! ! A37 A(14,15,17) 84.4367 -DE/DX = 0.0 ! ! A38 A(14,15,18) 52.2762 -DE/DX = 0.0 ! ! A39 A(16,15,17) 128.5805 -DE/DX = 0.0 ! ! A40 A(16,15,18) 139.3013 -DE/DX = 0.0 ! ! A41 A(17,15,18) 84.4356 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0026 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7309 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7356 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0021 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4531 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5302 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0168 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9665 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) -163.958 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4512 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) 36.8346 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) 5.4172 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.924 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) -153.7902 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4485 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5342 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0124 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9703 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8357 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.448 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 163.9619 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7886 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9276 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -5.4137 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4869 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8044 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.538 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1707 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0011 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.721 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7186 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0014 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4899 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5356 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8011 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1734 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4065 -DE/DX = 0.0 ! ! D38 D(1,7,15,14) 77.1674 -DE/DX = 0.0 ! ! D39 D(1,7,15,16) -58.5405 -DE/DX = 0.0 ! ! D40 D(1,7,15,17) 153.6428 -DE/DX = 0.0 ! ! D41 D(13,7,15,8) 175.459 -DE/DX = 0.0 ! ! D42 D(13,7,15,14) -157.7802 -DE/DX = 0.0 ! ! D43 D(13,7,15,16) 66.512 -DE/DX = 0.0 ! ! D44 D(13,7,15,17) -81.3047 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) -50.4063 -DE/DX = 0.0 ! ! D46 D(2,8,15,16) 58.5414 -DE/DX = 0.0 ! ! D47 D(2,8,15,17) -153.6407 -DE/DX = 0.0 ! ! D48 D(2,8,15,18) -77.1672 -DE/DX = 0.0 ! ! D49 D(19,8,15,7) -175.4629 -DE/DX = 0.0 ! ! D50 D(19,8,15,16) -66.5151 -DE/DX = 0.0 ! ! D51 D(19,8,15,17) 81.3027 -DE/DX = 0.0 ! ! D52 D(19,8,15,18) 157.7762 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656032 -0.729878 -0.645350 2 6 0 0.656072 0.729961 -0.645287 3 6 0 1.801676 1.413572 -0.058768 4 6 0 2.852811 0.723939 0.446509 5 6 0 2.852766 -0.724048 0.446465 6 6 0 1.801580 -1.413589 -0.058834 7 6 0 -0.485210 -1.413111 -0.990937 8 6 0 -0.485172 1.413251 -0.990781 9 1 0 1.783983 2.503320 -0.058936 10 1 0 3.719550 1.231736 0.868398 11 1 0 3.719484 -1.231923 0.868303 12 1 0 1.783811 -2.503336 -0.059030 13 1 0 -0.601626 -2.465480 -0.758482 14 1 0 -1.177554 1.092354 -1.763304 15 16 0 -1.810737 -0.000008 0.370470 16 8 0 -1.421752 -0.000082 1.740246 17 8 0 -3.125756 0.000007 -0.180347 18 1 0 -1.177571 -1.092138 -1.763447 19 1 0 -0.601560 2.465619 -0.758312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459839 0.000000 3 C 2.500191 1.457305 0.000000 4 C 2.851592 2.453104 1.354911 0.000000 5 C 2.453107 2.851584 2.435050 1.447987 0.000000 6 C 1.457306 2.500184 2.827161 2.435053 1.354912 7 C 1.374289 2.452500 3.753521 4.216114 3.699056 8 C 2.452483 1.374296 2.469478 3.699065 4.216106 9 H 3.474151 2.181924 1.089892 2.136367 3.437096 10 H 3.940115 3.453682 2.137976 1.089534 2.180466 11 H 3.453684 3.940106 3.396482 2.180465 1.089534 12 H 2.181928 3.474148 3.916949 3.437097 2.136365 13 H 2.146350 3.435908 4.616547 4.853610 4.051828 14 H 2.816450 2.177952 3.447381 4.611165 4.942254 15 S 2.765782 2.765821 3.902817 4.720017 4.719986 16 O 3.246669 3.246703 3.952892 4.524362 4.524323 17 O 3.879546 3.879591 5.127625 6.054774 6.054740 18 H 2.177952 2.816482 4.249756 4.942269 4.611162 19 H 3.435913 2.146374 2.715089 4.051879 4.853641 6 7 8 9 10 6 C 0.000000 7 C 2.469458 0.000000 8 C 3.753503 2.826362 0.000000 9 H 3.916949 4.621287 2.684334 0.000000 10 H 3.396485 5.303994 4.600998 2.494653 0.000000 11 H 2.137976 4.600984 5.303986 4.307897 2.463659 12 H 1.089892 2.684306 4.621266 5.006656 4.307896 13 H 2.715029 1.084006 3.887426 5.556030 5.915125 14 H 4.249730 2.711687 1.085891 3.696809 5.561197 15 S 3.902736 2.367976 2.368001 4.401483 5.687636 16 O 3.952791 3.214517 3.214530 4.447563 5.358216 17 O 5.127539 3.102651 3.102700 5.512427 7.033864 18 H 3.447372 1.085891 2.711716 4.960189 6.025678 19 H 4.616558 3.887441 1.084005 2.486235 4.779189 11 12 13 14 15 11 H 0.000000 12 H 2.494648 0.000000 13 H 4.779130 2.486157 0.000000 14 H 6.025662 4.960163 3.741596 0.000000 15 S 5.687600 4.401352 2.969012 2.479348 0.000000 16 O 5.358174 4.447393 3.604780 3.678031 1.423937 17 O 7.033820 5.512286 3.575486 2.737602 1.425719 18 H 5.561187 3.696796 1.796590 2.184492 2.479365 19 H 5.915160 5.556033 4.931099 1.796562 2.969103 16 17 18 19 16 O 0.000000 17 O 2.567549 0.000000 18 H 3.678053 2.737592 0.000000 19 H 3.604884 3.575591 3.741620 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656032 -0.729878 -0.645350 2 6 0 0.656072 0.729961 -0.645287 3 6 0 1.801676 1.413572 -0.058768 4 6 0 2.852811 0.723939 0.446509 5 6 0 2.852766 -0.724048 0.446465 6 6 0 1.801580 -1.413589 -0.058834 7 6 0 -0.485210 -1.413111 -0.990937 8 6 0 -0.485172 1.413251 -0.990781 9 1 0 1.783983 2.503320 -0.058936 10 1 0 3.719550 1.231736 0.868398 11 1 0 3.719484 -1.231923 0.868303 12 1 0 1.783811 -2.503336 -0.059030 13 1 0 -0.601626 -2.465480 -0.758482 14 1 0 -1.177554 1.092354 -1.763304 15 16 0 -1.810737 -0.000008 0.370470 16 8 0 -1.421752 -0.000082 1.740246 17 8 0 -3.125756 0.000007 -0.180347 18 1 0 -1.177571 -1.092138 -1.763447 19 1 0 -0.601560 2.465619 -0.758312 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052685 0.7011321 0.6546518 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RPM6|ZDO|C8H8O2S1|YZ20215|26-Feb-20 18|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint int egral=grid=ultrafine pop=full||Title Card Required||0,1|C,0.656032,-0. 729878,-0.64535|C,0.656072,0.729961,-0.645287|C,1.801676,1.413572,-0.0 58768|C,2.852811,0.723939,0.446509|C,2.852766,-0.724048,0.446465|C,1.8 0158,-1.413589,-0.058834|C,-0.48521,-1.413111,-0.990937|C,-0.485172,1. 413251,-0.990781|H,1.783983,2.50332,-0.058936|H,3.71955,1.231736,0.868 398|H,3.719484,-1.231923,0.868303|H,1.783811,-2.503336,-0.05903|H,-0.6 01626,-2.46548,-0.758482|H,-1.177554,1.092354,-1.763304|S,-1.810737,-0 .000008,0.37047|O,-1.421752,-0.000082,1.740246|O,-3.125756,0.000007,-0 .180347|H,-1.177571,-1.092138,-1.763447|H,-0.60156,2.465619,-0.758312| |Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=4.500e-009|RMSF= 2.658e-006|Dipole=1.2677327,0.0000473,-0.7684469|Polar=0.,0.,0.,0.,0., 0.|PG=C01 [X(C8H8O2S1)]||@ FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 22:54:05 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\2017-2018 labs\computational\excercise 3\che\yz20215_E3_che_TS_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.656032,-0.729878,-0.64535 C,0,0.656072,0.729961,-0.645287 C,0,1.801676,1.413572,-0.058768 C,0,2.852811,0.723939,0.446509 C,0,2.852766,-0.724048,0.446465 C,0,1.80158,-1.413589,-0.058834 C,0,-0.48521,-1.413111,-0.990937 C,0,-0.485172,1.413251,-0.990781 H,0,1.783983,2.50332,-0.058936 H,0,3.71955,1.231736,0.868398 H,0,3.719484,-1.231923,0.868303 H,0,1.783811,-2.503336,-0.05903 H,0,-0.601626,-2.46548,-0.758482 H,0,-1.177554,1.092354,-1.763304 S,0,-1.810737,-0.000008,0.37047 O,0,-1.421752,-0.000082,1.740246 O,0,-3.125756,0.000007,-0.180347 H,0,-1.177571,-1.092138,-1.763447 H,0,-0.60156,2.465619,-0.758312 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.084 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.368 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.368 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.084 calculate D2E/DX2 analytically ! ! R19 R(14,15) 2.4793 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.4239 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.4257 calculate D2E/DX2 analytically ! ! R22 R(15,18) 2.4794 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9773 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8141 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3815 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9779 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8122 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3828 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4121 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1426 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4378 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5941 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6236 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7817 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5942 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7816 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6235 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4122 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1428 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4375 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 121.1917 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.352 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 124.154 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 113.3243 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 111.7797 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 124.1534 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 91.3527 calculate D2E/DX2 analytically ! ! A26 A(2,8,19) 121.1935 calculate D2E/DX2 analytically ! ! A27 A(14,8,19) 111.7771 calculate D2E/DX2 analytically ! ! A28 A(15,8,19) 113.3293 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 73.28 calculate D2E/DX2 analytically ! ! A30 A(7,15,14) 67.9865 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 113.585 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 107.1094 calculate D2E/DX2 analytically ! ! A33 A(8,15,16) 113.5844 calculate D2E/DX2 analytically ! ! A34 A(8,15,17) 107.1109 calculate D2E/DX2 analytically ! ! A35 A(8,15,18) 67.9866 calculate D2E/DX2 analytically ! ! A36 A(14,15,16) 139.3008 calculate D2E/DX2 analytically ! ! A37 A(14,15,17) 84.4367 calculate D2E/DX2 analytically ! ! A38 A(14,15,18) 52.2762 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 128.5805 calculate D2E/DX2 analytically ! ! A40 A(16,15,18) 139.3013 calculate D2E/DX2 analytically ! ! A41 A(17,15,18) 84.4356 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0026 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7309 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7356 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0021 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4531 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5302 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0168 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9665 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) -163.958 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -45.4512 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) 36.8346 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) 5.4172 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.924 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) -153.7902 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4485 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5342 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0124 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9703 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8357 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 45.448 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 163.9619 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.7886 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -123.9276 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -5.4137 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4869 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.8044 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.538 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1707 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0011 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.721 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7186 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0014 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4899 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5356 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.8011 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1734 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 50.4065 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,14) 77.1674 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,16) -58.5405 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,17) 153.6428 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,8) 175.459 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,14) -157.7802 calculate D2E/DX2 analytically ! ! D43 D(13,7,15,16) 66.512 calculate D2E/DX2 analytically ! ! D44 D(13,7,15,17) -81.3047 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) -50.4063 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,16) 58.5414 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,17) -153.6407 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,18) -77.1672 calculate D2E/DX2 analytically ! ! D49 D(19,8,15,7) -175.4629 calculate D2E/DX2 analytically ! ! D50 D(19,8,15,16) -66.5151 calculate D2E/DX2 analytically ! ! D51 D(19,8,15,17) 81.3027 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,18) 157.7762 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656032 -0.729878 -0.645350 2 6 0 0.656072 0.729961 -0.645287 3 6 0 1.801676 1.413572 -0.058768 4 6 0 2.852811 0.723939 0.446509 5 6 0 2.852766 -0.724048 0.446465 6 6 0 1.801580 -1.413589 -0.058834 7 6 0 -0.485210 -1.413111 -0.990937 8 6 0 -0.485172 1.413251 -0.990781 9 1 0 1.783983 2.503320 -0.058936 10 1 0 3.719550 1.231736 0.868398 11 1 0 3.719484 -1.231923 0.868303 12 1 0 1.783811 -2.503336 -0.059030 13 1 0 -0.601626 -2.465480 -0.758482 14 1 0 -1.177554 1.092354 -1.763304 15 16 0 -1.810737 -0.000008 0.370470 16 8 0 -1.421752 -0.000082 1.740246 17 8 0 -3.125756 0.000007 -0.180347 18 1 0 -1.177571 -1.092138 -1.763447 19 1 0 -0.601560 2.465619 -0.758312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459839 0.000000 3 C 2.500191 1.457305 0.000000 4 C 2.851592 2.453104 1.354911 0.000000 5 C 2.453107 2.851584 2.435050 1.447987 0.000000 6 C 1.457306 2.500184 2.827161 2.435053 1.354912 7 C 1.374289 2.452500 3.753521 4.216114 3.699056 8 C 2.452483 1.374296 2.469478 3.699065 4.216106 9 H 3.474151 2.181924 1.089892 2.136367 3.437096 10 H 3.940115 3.453682 2.137976 1.089534 2.180466 11 H 3.453684 3.940106 3.396482 2.180465 1.089534 12 H 2.181928 3.474148 3.916949 3.437097 2.136365 13 H 2.146350 3.435908 4.616547 4.853610 4.051828 14 H 2.816450 2.177952 3.447381 4.611165 4.942254 15 S 2.765782 2.765821 3.902817 4.720017 4.719986 16 O 3.246669 3.246703 3.952892 4.524362 4.524323 17 O 3.879546 3.879591 5.127625 6.054774 6.054740 18 H 2.177952 2.816482 4.249756 4.942269 4.611162 19 H 3.435913 2.146374 2.715089 4.051879 4.853641 6 7 8 9 10 6 C 0.000000 7 C 2.469458 0.000000 8 C 3.753503 2.826362 0.000000 9 H 3.916949 4.621287 2.684334 0.000000 10 H 3.396485 5.303994 4.600998 2.494653 0.000000 11 H 2.137976 4.600984 5.303986 4.307897 2.463659 12 H 1.089892 2.684306 4.621266 5.006656 4.307896 13 H 2.715029 1.084006 3.887426 5.556030 5.915125 14 H 4.249730 2.711687 1.085891 3.696809 5.561197 15 S 3.902736 2.367976 2.368001 4.401483 5.687636 16 O 3.952791 3.214517 3.214530 4.447563 5.358216 17 O 5.127539 3.102651 3.102700 5.512427 7.033864 18 H 3.447372 1.085891 2.711716 4.960189 6.025678 19 H 4.616558 3.887441 1.084005 2.486235 4.779189 11 12 13 14 15 11 H 0.000000 12 H 2.494648 0.000000 13 H 4.779130 2.486157 0.000000 14 H 6.025662 4.960163 3.741596 0.000000 15 S 5.687600 4.401352 2.969012 2.479348 0.000000 16 O 5.358174 4.447393 3.604780 3.678031 1.423937 17 O 7.033820 5.512286 3.575486 2.737602 1.425719 18 H 5.561187 3.696796 1.796590 2.184492 2.479365 19 H 5.915160 5.556033 4.931099 1.796562 2.969103 16 17 18 19 16 O 0.000000 17 O 2.567549 0.000000 18 H 3.678053 2.737592 0.000000 19 H 3.604884 3.575591 3.741620 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656032 -0.729878 -0.645350 2 6 0 0.656072 0.729961 -0.645287 3 6 0 1.801676 1.413572 -0.058768 4 6 0 2.852811 0.723939 0.446509 5 6 0 2.852766 -0.724048 0.446465 6 6 0 1.801580 -1.413589 -0.058834 7 6 0 -0.485210 -1.413111 -0.990937 8 6 0 -0.485172 1.413251 -0.990781 9 1 0 1.783983 2.503320 -0.058936 10 1 0 3.719550 1.231736 0.868398 11 1 0 3.719484 -1.231923 0.868303 12 1 0 1.783811 -2.503336 -0.059030 13 1 0 -0.601626 -2.465480 -0.758482 14 1 0 -1.177554 1.092354 -1.763304 15 16 0 -1.810737 -0.000008 0.370470 16 8 0 -1.421752 -0.000082 1.740246 17 8 0 -3.125756 0.000007 -0.180347 18 1 0 -1.177571 -1.092138 -1.763447 19 1 0 -0.601560 2.465619 -0.758312 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052685 0.7011321 0.6546518 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.239721023588 -1.379269644962 -1.219534845754 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.239796580809 1.379426263145 -1.219415793008 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 3.404674382644 2.671263859547 -0.111055511274 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 5.391031676369 1.368046380261 0.843779639972 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 5.390946670259 -1.368252493718 0.843696492022 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 3.404493030568 -2.671296164030 -0.111180233199 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 C7 Shell 7 SP 6 bf 25 - 28 -0.916913792864 -2.670392924791 -1.872599630840 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -0.916842044886 2.670657207605 -1.872304833563 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 3.371239434419 4.730589133021 -0.111372985264 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 7.028931003990 2.327643660257 1.641034308449 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 H11 Shell 11 S 6 bf 35 - 35 7.028806335773 -2.327997134563 1.640854784466 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.370914510669 -4.730619548551 -0.111550619521 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 -1.136908127409 -4.659082128067 -1.433323342620 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 -2.225254397230 2.064249745647 -3.332161734918 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 S15 Shell 15 SPD 6 bf 39 - 47 -3.421796835415 -0.000015286128 0.700086754554 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 O16 Shell 16 SP 6 bf 48 - 51 -2.686721715613 -0.000155117382 3.288588257953 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 O17 Shell 17 SP 6 bf 52 - 55 -5.906822604957 0.000013031097 -0.340806524784 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 -2.225286474952 -2.063841873833 -3.332431965755 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 -1.136783512982 4.659344516080 -1.433002089177 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 337.7124554793 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:\2017-2018 labs\computational\excercise 3\che\yz20215_E3_che_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173899578E-02 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -V/T= 1.0001 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=3.33D-01 Max=5.97D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.05D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.84D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.58D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.95D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.49D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.95D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 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 -- -1.17909 -1.10952 -1.09178 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04675 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16993 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30122 0.30211 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09178 -1.03167 -0.99733 1 1 C 1S 0.06067 0.41304 -0.05959 -0.25026 0.30071 2 1PX -0.02543 0.02945 -0.00347 0.18557 0.00027 3 1PY 0.01004 0.06034 -0.00581 -0.02707 -0.20440 4 1PZ 0.00350 0.03335 0.00416 0.06584 0.01898 5 2 C 1S 0.06067 0.41303 -0.05959 -0.25023 -0.30075 6 1PX -0.02543 0.02945 -0.00347 0.18557 -0.00027 7 1PY -0.01004 -0.06035 0.00581 0.02708 -0.20438 8 1PZ 0.00349 0.03334 0.00416 0.06584 -0.01899 9 3 C 1S 0.01806 0.32673 -0.04901 0.17467 -0.38235 10 1PX -0.00965 -0.01727 -0.00023 0.15218 0.03734 11 1PY -0.00713 -0.11650 0.01664 -0.06356 0.00331 12 1PZ -0.00276 -0.00815 0.00171 0.06943 0.01755 13 4 C 1S 0.00848 0.29616 -0.04783 0.38778 -0.17279 14 1PX -0.00569 -0.09897 0.01417 -0.03798 0.07632 15 1PY -0.00161 -0.04477 0.00723 -0.06443 -0.11992 16 1PZ -0.00227 -0.04783 0.00738 -0.01981 0.03667 17 5 C 1S 0.00848 0.29617 -0.04783 0.38777 0.17282 18 1PX -0.00569 -0.09896 0.01417 -0.03797 -0.07633 19 1PY 0.00162 0.04477 -0.00723 0.06444 -0.11990 20 1PZ -0.00227 -0.04783 0.00738 -0.01981 -0.03668 21 6 C 1S 0.01806 0.32673 -0.04901 0.17463 0.38236 22 1PX -0.00965 -0.01727 -0.00023 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36 12 H 1S 0.84451 37 13 H 1S 0.83412 38 14 H 1S 0.82430 39 15 S 1S 1.80176 40 1PX 0.81609 41 1PY 0.75529 42 1PZ 0.80753 43 1D 0 0.10733 44 1D+1 0.20228 45 1D-1 0.05505 46 1D+2 0.06772 47 1D-2 0.04651 48 16 O 1S 1.87481 49 1PX 1.66811 50 1PY 1.63618 51 1PZ 1.46482 52 17 O 1S 1.87419 53 1PX 1.51514 54 1PY 1.64442 55 1PZ 1.63914 56 18 H 1S 0.82430 57 19 H 1S 0.83412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948803 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948791 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172172 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125509 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125514 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172168 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844515 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834115 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824300 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659558 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643920 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672886 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824298 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834115 Mulliken charges: 1 1 C 0.051197 2 C 0.051209 3 C -0.172172 4 C -0.125509 5 C -0.125514 6 C -0.172168 7 C -0.412634 8 C -0.412643 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155485 13 H 0.165885 14 H 0.175700 15 S 1.340442 16 O -0.643920 17 O -0.672886 18 H 0.175702 19 H 0.165885 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051197 2 C 0.051209 3 C -0.016685 4 C 0.024718 5 C 0.024713 6 C -0.016683 7 C -0.071047 8 C -0.071059 15 S 1.340442 16 O -0.643920 17 O -0.672886 APT charges: 1 1 C -0.082024 2 C -0.081989 3 C -0.166465 4 C -0.161545 5 C -0.161563 6 C -0.166457 7 C -0.264622 8 C -0.264637 9 H 0.179006 10 H 0.190463 11 H 0.190463 12 H 0.179003 13 H 0.220274 14 H 0.123249 15 S 1.671588 16 O -0.792402 17 O -0.955883 18 H 0.123258 19 H 0.220280 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.082024 2 C -0.081989 3 C 0.012541 4 C 0.028918 5 C 0.028900 6 C 0.012546 7 C 0.078910 8 C 0.078892 15 S 1.671588 16 O -0.792402 17 O -0.955883 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2223 Y= 0.0001 Z= -1.9532 Tot= 3.7680 N-N= 3.377124554793D+02 E-N=-6.035238259147D+02 KE=-3.434125343374D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179094 -0.911279 2 O -1.109519 -1.101021 3 O -1.091784 -0.871267 4 O -1.031675 -1.024894 5 O -0.997327 -1.002860 6 O -0.910143 -0.910248 7 O -0.858973 -0.859477 8 O -0.782180 -0.777059 9 O -0.736733 -0.735604 10 O -0.731251 -0.607867 11 O -0.640870 -0.624416 12 O -0.619889 -0.575839 13 O -0.601197 -0.606867 14 O -0.554958 -0.472080 15 O -0.552544 -0.403009 16 O -0.541594 -0.426797 17 O -0.537174 -0.519992 18 O -0.532718 -0.426761 19 O -0.521922 -0.533826 20 O -0.512252 -0.481296 21 O -0.481915 -0.442138 22 O -0.466791 -0.448290 23 O -0.443618 -0.438850 24 O -0.435140 -0.269252 25 O -0.431656 -0.268669 26 O -0.415218 -0.381817 27 O -0.398901 -0.404879 28 O -0.329451 -0.289292 29 O -0.329429 -0.354981 30 V -0.054840 -0.293508 31 V -0.015585 -0.176840 32 V 0.016250 -0.263527 33 V 0.027783 -0.230581 34 V 0.046747 -0.097458 35 V 0.082053 -0.238586 36 V 0.102038 -0.037341 37 V 0.130768 -0.214235 38 V 0.134065 -0.206934 39 V 0.148559 -0.229271 40 V 0.159655 -0.196001 41 V 0.169935 -0.217928 42 V 0.175798 -0.197582 43 V 0.183566 -0.207583 44 V 0.196614 -0.235345 45 V 0.197517 -0.222739 46 V 0.201911 -0.240600 47 V 0.204241 -0.244158 48 V 0.208171 -0.268416 49 V 0.213879 -0.230417 50 V 0.215101 -0.230320 51 V 0.215317 -0.232412 52 V 0.220597 -0.224933 53 V 0.289530 -0.077380 54 V 0.292936 -0.123733 55 V 0.301223 -0.085607 56 V 0.302107 -0.106764 57 V 0.337418 -0.036232 Total kinetic energy from orbitals=-3.434125343374D+01 Exact polarizability: 160.785 0.000 107.370 19.754 0.000 61.763 Approx polarizability: 131.070 -0.001 83.335 27.278 0.000 56.606 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 --- -486.7114 -1.3905 -1.3420 -0.3166 -0.0181 0.8884 Low frequencies --- 1.6439 73.6364 77.7449 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2124209 77.6546782 29.4635254 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 -- -486.7114 73.6364 77.7449 Red. masses -- 5.9713 7.6309 6.2053 Frc consts -- 0.8334 0.0244 0.0221 IR Inten -- 10.2168 3.4694 1.5961 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 0.03 -0.04 -0.06 2 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 -0.03 -0.04 0.06 3 6 0.02 0.01 0.03 -0.10 0.00 0.02 -0.11 -0.05 0.21 4 6 -0.01 0.02 0.01 -0.19 0.00 0.21 -0.07 -0.04 0.13 5 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 0.07 -0.04 -0.13 6 6 0.02 -0.01 0.03 -0.10 0.00 0.02 0.11 -0.05 -0.21 7 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 8 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 -0.05 -0.07 0.05 9 1 0.02 0.02 0.02 -0.09 0.00 -0.01 -0.20 -0.05 0.39 10 1 0.01 -0.01 0.01 -0.26 0.00 0.35 -0.12 -0.04 0.24 11 1 0.01 0.01 0.01 -0.26 0.00 0.35 0.12 -0.04 -0.24 12 1 0.02 -0.02 0.02 -0.09 0.00 -0.01 0.20 -0.05 -0.39 13 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 0.10 -0.08 -0.10 14 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.05 15 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 16 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 17 8 -0.04 0.00 -0.03 -0.02 0.00 0.25 0.00 -0.16 0.00 18 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.05 19 1 0.27 0.20 -0.38 -0.04 -0.01 -0.17 -0.10 -0.08 0.10 4 5 6 A A A Frequencies -- 97.9734 149.9362 165.3764 Red. masses -- 6.5287 10.1521 4.0957 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4854 4.9924 16.4806 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.10 0.01 0.04 0.00 0.17 -0.03 0.02 0.05 2 6 0.05 0.10 -0.01 0.04 0.00 0.17 0.03 0.02 -0.05 3 6 0.15 0.01 -0.08 0.07 0.00 0.12 -0.03 0.00 0.11 4 6 0.08 -0.08 -0.06 0.18 0.00 -0.10 -0.04 -0.01 0.10 5 6 -0.08 -0.08 0.06 0.18 0.00 -0.10 0.04 -0.01 -0.10 6 6 -0.15 0.01 0.08 0.07 0.00 0.12 0.03 0.00 -0.11 7 6 -0.09 0.18 -0.04 0.08 0.00 0.04 -0.12 0.05 0.25 8 6 0.09 0.18 0.04 0.08 0.00 0.04 0.12 0.05 -0.25 9 1 0.28 0.01 -0.16 0.03 0.00 0.21 -0.08 0.00 0.23 10 1 0.16 -0.14 -0.13 0.25 0.00 -0.25 -0.10 -0.02 0.25 11 1 -0.16 -0.14 0.13 0.25 0.00 -0.25 0.10 -0.02 -0.25 12 1 -0.28 0.01 0.16 0.03 0.00 0.21 0.08 0.00 -0.23 13 1 -0.17 0.18 -0.07 0.06 0.00 0.03 -0.14 0.08 0.40 14 1 0.01 0.22 0.10 0.17 0.00 -0.03 0.11 -0.07 -0.19 15 16 0.00 -0.01 0.00 -0.21 0.00 -0.17 0.00 0.08 0.00 16 8 0.00 0.12 0.00 0.17 0.00 -0.27 0.00 -0.15 0.00 17 8 0.00 -0.45 0.00 -0.38 0.00 0.25 0.00 -0.11 0.00 18 1 -0.01 0.22 -0.10 0.17 0.00 -0.03 -0.11 -0.07 0.19 19 1 0.17 0.18 0.07 0.06 0.00 0.03 0.14 0.08 -0.40 7 8 9 A A A Frequencies -- 227.6364 241.4515 287.6831 Red. masses -- 5.2892 13.2226 3.8464 Frc consts -- 0.1615 0.4542 0.1876 IR Inten -- 5.2482 83.8483 24.9316 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.15 0.04 -0.11 -0.03 0.03 0.01 0.01 2 6 -0.13 0.01 0.15 -0.04 -0.11 0.03 0.03 -0.01 0.01 3 6 -0.14 0.01 0.18 -0.06 -0.04 -0.04 -0.04 0.01 0.11 4 6 0.01 0.00 -0.15 -0.01 0.02 -0.06 0.03 0.00 -0.05 5 6 0.01 0.00 -0.15 0.01 0.02 0.06 0.03 0.00 -0.05 6 6 -0.14 -0.01 0.18 0.06 -0.04 0.04 -0.04 -0.01 0.11 7 6 -0.04 -0.05 -0.03 0.15 -0.15 -0.19 0.01 0.13 -0.18 8 6 -0.04 0.05 -0.03 -0.15 -0.15 0.19 0.01 -0.13 -0.18 9 1 -0.24 0.00 0.37 -0.09 -0.04 -0.10 -0.12 0.01 0.26 10 1 0.09 0.00 -0.32 0.01 0.07 -0.15 0.06 0.00 -0.11 11 1 0.09 0.00 -0.32 -0.01 0.07 0.15 0.06 0.00 -0.11 12 1 -0.24 0.00 0.37 0.09 -0.04 0.10 -0.12 -0.01 0.26 13 1 -0.02 -0.07 -0.11 0.17 -0.17 -0.30 -0.11 0.11 -0.33 14 1 -0.02 0.01 -0.03 0.02 -0.05 -0.03 0.15 -0.28 -0.25 15 16 0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 -0.02 16 8 0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 0.08 17 8 0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 0.17 18 1 -0.02 -0.01 -0.03 -0.02 -0.05 0.03 0.15 0.28 -0.25 19 1 -0.02 0.07 -0.11 -0.17 -0.17 0.30 -0.11 -0.11 -0.33 10 11 12 A A A Frequencies -- 366.2289 410.2157 442.5169 Red. masses -- 3.6329 2.5421 2.6364 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4910 0.5064 0.9946 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 0.03 0.14 -0.06 -0.01 0.10 0.08 2 6 0.05 0.00 0.04 -0.03 0.14 0.06 0.01 0.10 -0.08 3 6 0.06 0.02 -0.03 0.03 0.02 0.08 0.08 0.01 -0.10 4 6 0.03 0.00 0.03 0.06 -0.08 -0.09 -0.07 -0.07 0.14 5 6 0.03 0.00 0.03 -0.06 -0.08 0.09 0.07 -0.07 -0.14 6 6 0.06 -0.02 -0.03 -0.03 0.02 -0.08 -0.08 0.01 0.10 7 6 -0.07 0.22 -0.04 0.11 -0.04 0.07 0.11 -0.03 -0.02 8 6 -0.07 -0.22 -0.04 -0.11 -0.04 -0.07 -0.11 -0.03 0.02 9 1 0.10 0.02 -0.13 0.12 0.02 0.15 0.20 0.01 -0.14 10 1 0.03 0.00 0.04 0.19 -0.14 -0.29 -0.22 -0.10 0.49 11 1 0.03 0.00 0.04 -0.19 -0.14 0.29 0.22 -0.10 -0.49 12 1 0.10 -0.02 -0.13 -0.12 0.02 -0.15 -0.20 0.01 0.14 13 1 -0.27 0.21 -0.21 0.35 -0.06 0.18 0.21 -0.03 0.03 14 1 0.05 -0.46 -0.06 0.06 -0.26 -0.14 -0.10 -0.13 0.04 15 16 -0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.05 0.46 -0.06 -0.06 -0.26 0.14 0.10 -0.13 -0.04 19 1 -0.27 -0.21 -0.21 -0.35 -0.06 -0.18 -0.21 -0.03 -0.03 13 14 15 A A A Frequencies -- 449.2805 486.3413 558.3640 Red. masses -- 2.9832 4.8320 6.7789 Frc consts -- 0.3548 0.6734 1.2452 IR Inten -- 47.1107 0.3611 1.1512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 0.16 -0.02 0.05 2 6 -0.10 0.01 0.23 0.18 -0.02 0.09 0.16 0.02 0.05 3 6 0.05 0.03 -0.11 0.16 0.11 0.05 -0.05 0.35 -0.01 4 6 -0.04 0.00 0.03 0.14 0.13 0.10 -0.25 0.02 -0.12 5 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 -0.25 -0.02 -0.12 6 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 -0.05 -0.35 -0.01 7 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 0.14 0.05 0.08 8 6 0.00 0.03 -0.04 0.12 -0.17 0.06 0.14 -0.05 0.08 9 1 0.24 0.03 -0.49 0.08 0.10 -0.02 -0.06 0.33 0.03 10 1 0.01 -0.01 -0.06 0.17 -0.02 0.19 -0.14 -0.20 -0.05 11 1 0.01 0.01 -0.06 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 12 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 -0.06 -0.33 0.03 13 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 14 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 15 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 19 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 16 17 18 A A A Frequencies -- 708.2512 729.4368 741.3200 Red. masses -- 3.1355 1.1333 1.0747 Frc consts -- 0.9267 0.3553 0.3480 IR Inten -- 0.0286 3.3436 0.0048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.03 0.26 0.00 0.00 0.01 -0.01 0.00 0.02 2 6 0.12 0.03 -0.26 0.00 0.00 0.01 0.01 0.00 -0.02 3 6 0.00 0.02 0.04 -0.02 -0.01 0.02 -0.01 0.00 -0.01 4 6 0.04 0.00 -0.06 -0.01 0.00 0.01 -0.02 -0.01 0.00 5 6 -0.04 0.00 0.06 -0.01 0.00 0.01 0.02 -0.01 0.00 6 6 0.00 0.02 -0.04 -0.02 0.01 0.02 0.01 0.00 0.01 7 6 0.02 -0.04 -0.03 0.02 -0.02 -0.05 -0.02 0.01 0.04 8 6 -0.02 -0.04 0.03 0.02 0.02 -0.05 0.02 0.01 -0.04 9 1 -0.20 0.01 0.53 0.09 0.00 -0.22 0.02 0.00 -0.06 10 1 0.06 -0.03 -0.07 0.09 0.00 -0.21 -0.02 0.01 -0.01 11 1 -0.06 -0.03 0.07 0.09 0.00 -0.21 0.02 0.01 0.01 12 1 0.20 0.01 -0.53 0.09 0.00 -0.22 -0.02 0.00 0.06 13 1 -0.02 -0.06 -0.17 -0.19 0.10 0.38 0.22 -0.13 -0.45 14 1 -0.16 0.06 0.12 0.27 0.15 -0.32 0.28 0.17 -0.34 15 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.16 0.06 -0.12 0.27 -0.15 -0.32 -0.28 0.17 0.34 19 1 0.02 -0.06 0.17 -0.19 -0.10 0.38 -0.22 -0.13 0.45 19 20 21 A A A Frequencies -- 813.0163 820.6278 859.5314 Red. masses -- 1.2593 5.6164 2.7380 Frc consts -- 0.4904 2.2284 1.1918 IR Inten -- 73.9809 2.3849 6.3429 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.11 -0.01 0.05 0.03 0.13 0.05 2 6 0.02 0.00 -0.05 -0.11 -0.01 -0.05 0.03 -0.13 0.05 3 6 -0.03 0.00 0.06 0.06 -0.22 0.03 -0.09 -0.14 -0.05 4 6 -0.02 0.00 0.05 0.27 0.16 0.13 -0.05 -0.03 -0.03 5 6 -0.02 0.00 0.05 -0.27 0.16 -0.13 -0.05 0.03 -0.03 6 6 -0.03 0.00 0.06 -0.06 -0.22 -0.03 -0.09 0.14 -0.05 7 6 0.00 0.03 0.02 0.14 0.05 0.08 0.10 0.10 0.03 8 6 0.00 -0.03 0.02 -0.14 0.05 -0.08 0.10 -0.10 0.03 9 1 0.12 0.00 -0.26 -0.06 -0.20 -0.09 -0.20 -0.14 -0.09 10 1 0.24 0.00 -0.49 0.29 0.05 0.14 -0.14 0.10 0.00 11 1 0.24 0.00 -0.49 -0.29 0.05 -0.14 -0.14 -0.10 0.00 12 1 0.12 0.00 -0.26 0.06 -0.20 0.09 -0.20 0.14 -0.09 13 1 0.13 -0.02 -0.11 0.06 0.03 -0.09 0.53 0.03 -0.04 14 1 -0.20 -0.04 0.20 -0.22 0.25 -0.07 0.13 0.14 -0.07 15 16 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 16 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 18 1 -0.20 0.04 0.20 0.22 0.25 0.07 0.13 -0.14 -0.07 19 1 0.13 0.02 -0.11 -0.06 0.03 0.09 0.53 -0.03 -0.04 22 23 24 A A A Frequencies -- 894.3112 944.5303 955.8839 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1304 5.6565 7.1874 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 -0.02 0.01 0.01 -0.04 0.02 0.05 2 6 0.03 0.00 -0.06 -0.02 -0.01 0.01 0.04 0.02 -0.05 3 6 -0.03 0.03 0.10 0.02 0.06 0.05 -0.04 -0.09 0.00 4 6 -0.03 -0.01 0.06 0.04 0.02 -0.02 -0.02 0.02 0.03 5 6 0.03 -0.01 -0.06 0.04 -0.02 -0.02 0.02 0.02 -0.03 6 6 0.03 0.03 -0.10 0.02 -0.06 0.05 0.04 -0.09 0.00 7 6 0.01 -0.03 0.01 -0.05 0.07 -0.07 -0.04 0.07 -0.07 8 6 -0.01 -0.03 -0.01 -0.05 -0.07 -0.07 0.04 0.07 0.07 9 1 0.27 0.03 -0.48 0.13 0.06 -0.15 -0.05 -0.08 -0.11 10 1 0.16 -0.03 -0.31 -0.04 -0.04 0.22 0.03 0.14 -0.20 11 1 -0.16 -0.03 0.31 -0.04 0.04 0.22 -0.03 0.14 0.20 12 1 -0.27 0.03 0.48 0.13 -0.06 -0.15 0.05 -0.08 0.11 13 1 -0.11 -0.02 -0.06 0.31 0.05 0.20 0.33 0.06 0.21 14 1 -0.14 0.08 0.08 -0.30 0.39 0.01 0.30 -0.39 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 18 1 0.14 0.08 -0.08 -0.30 -0.39 0.01 -0.30 -0.39 0.01 19 1 0.11 -0.02 0.06 0.31 -0.05 0.20 -0.33 0.06 -0.21 25 26 27 A A A Frequencies -- 956.6664 976.2055 985.6478 Red. masses -- 1.6689 2.9039 1.6946 Frc consts -- 0.8999 1.6305 0.9700 IR Inten -- 21.3356 194.9179 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.03 -0.02 -0.05 -0.01 0.00 0.03 2 6 -0.01 0.00 0.01 0.03 0.02 -0.05 0.01 0.00 -0.03 3 6 0.06 0.04 -0.08 -0.04 0.00 0.07 -0.05 -0.01 0.08 4 6 -0.02 0.01 0.07 0.02 -0.01 -0.04 0.06 0.00 -0.13 5 6 -0.02 -0.01 0.07 0.02 0.01 -0.04 -0.06 0.00 0.13 6 6 0.06 -0.04 -0.08 -0.04 0.00 0.07 0.05 -0.01 -0.08 7 6 -0.04 0.00 -0.02 -0.03 -0.05 0.06 -0.01 0.01 -0.01 8 6 -0.04 0.00 -0.02 -0.03 0.05 0.06 0.01 0.01 0.01 9 1 -0.17 0.03 0.43 0.19 0.01 -0.30 0.15 -0.01 -0.33 10 1 0.19 -0.03 -0.32 -0.08 -0.01 0.17 -0.26 0.03 0.51 11 1 0.19 0.03 -0.32 -0.08 0.01 0.17 0.26 0.03 -0.51 12 1 -0.17 -0.03 0.43 0.19 -0.01 -0.30 -0.15 -0.01 0.33 13 1 0.18 -0.05 -0.07 0.02 -0.15 -0.39 0.06 0.00 0.02 14 1 0.03 0.21 -0.16 0.25 -0.06 -0.17 0.02 -0.07 0.03 15 16 0.01 0.00 -0.01 0.05 0.00 -0.04 0.00 0.00 0.00 16 8 0.03 0.00 0.09 0.07 0.00 0.20 0.00 0.00 0.00 17 8 -0.07 0.00 -0.04 -0.19 0.00 -0.09 0.00 0.00 0.00 18 1 0.03 -0.21 -0.16 0.25 0.06 -0.17 -0.02 -0.07 -0.03 19 1 0.18 0.05 -0.07 0.02 0.15 -0.39 -0.06 0.00 -0.02 28 29 30 A A A Frequencies -- 1025.1355 1049.1270 1103.5086 Red. masses -- 1.7313 1.1966 1.8017 Frc consts -- 1.0720 0.7760 1.2927 IR Inten -- 38.3726 2.1937 3.3100 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.00 0.00 -0.03 -0.01 0.04 -0.01 2 6 -0.01 0.00 0.03 0.00 0.00 0.03 -0.01 -0.04 -0.01 3 6 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 -0.02 0.06 -0.01 4 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.08 0.15 0.03 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.08 -0.15 0.03 6 6 -0.01 0.03 -0.02 0.00 -0.01 0.01 -0.02 -0.06 -0.01 7 6 0.07 0.02 -0.04 -0.06 0.02 0.06 0.00 -0.01 0.01 8 6 0.07 -0.02 -0.04 0.06 0.02 -0.06 0.00 0.01 0.01 9 1 -0.09 -0.03 0.05 -0.03 -0.01 0.01 -0.53 0.06 -0.27 10 1 -0.02 0.05 -0.03 -0.01 0.03 -0.02 -0.02 0.31 -0.01 11 1 -0.02 -0.05 -0.03 0.01 0.03 0.02 -0.02 -0.31 -0.01 12 1 -0.09 0.03 0.05 0.03 -0.01 -0.01 -0.53 -0.06 -0.27 13 1 -0.25 0.15 0.35 0.29 -0.11 -0.31 -0.04 -0.01 -0.03 14 1 -0.30 -0.19 0.35 -0.32 -0.22 0.38 0.05 -0.03 -0.02 15 16 0.06 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.03 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.11 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.30 0.19 0.35 0.32 -0.22 -0.38 0.05 0.03 -0.02 19 1 -0.25 -0.15 0.35 -0.29 -0.11 0.31 -0.04 0.01 -0.03 31 32 33 A A A Frequencies -- 1165.0151 1193.3600 1223.1815 Red. masses -- 1.3488 1.0583 17.7481 Frc consts -- 1.0786 0.8880 15.6453 IR Inten -- 11.2419 1.5609 220.8386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.03 0.02 -0.04 0.01 0.00 0.00 0.01 2 6 0.04 0.07 0.03 0.02 0.04 0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.00 7 6 -0.01 -0.05 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 8 6 0.01 -0.05 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 9 1 0.30 -0.06 0.15 0.26 0.02 0.13 0.00 0.01 0.02 10 1 -0.24 0.51 -0.11 -0.26 0.57 -0.13 -0.01 0.02 0.01 11 1 0.24 0.51 0.11 -0.26 -0.57 -0.13 -0.01 -0.02 0.01 12 1 -0.30 -0.05 -0.15 0.26 -0.02 0.13 0.00 -0.01 0.02 13 1 -0.17 -0.03 -0.06 0.03 0.00 0.00 0.05 -0.02 -0.02 14 1 -0.03 0.05 0.01 -0.01 0.04 -0.01 0.13 0.13 -0.19 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 18 1 0.03 0.05 -0.01 -0.01 -0.04 -0.01 0.13 -0.13 -0.19 19 1 0.17 -0.03 0.06 0.03 0.00 0.00 0.05 0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8130 1304.7039 1314.1179 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0139 13.4123 56.0367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.03 -0.02 -0.05 0.00 0.06 -0.01 0.03 2 6 0.05 0.08 0.03 0.02 -0.05 0.00 0.06 0.01 0.03 3 6 0.01 -0.03 0.00 0.04 0.03 0.02 0.01 -0.02 0.00 4 6 0.00 -0.03 0.00 0.00 -0.02 0.00 -0.01 -0.05 -0.01 5 6 0.00 -0.03 0.00 0.00 -0.02 0.00 -0.01 0.05 -0.01 6 6 -0.01 -0.03 0.00 -0.04 0.03 -0.02 0.01 0.02 0.00 7 6 0.00 -0.03 0.01 -0.01 0.00 -0.01 0.02 0.01 0.00 8 6 0.00 -0.03 -0.01 0.01 0.00 0.01 0.02 -0.01 0.00 9 1 -0.61 -0.04 -0.29 0.00 0.02 0.00 -0.18 -0.02 -0.09 10 1 -0.05 0.07 -0.02 -0.10 0.20 -0.05 -0.05 0.03 -0.02 11 1 0.05 0.07 0.02 0.10 0.20 0.05 -0.05 -0.03 -0.02 12 1 0.61 -0.04 0.29 0.00 0.02 0.00 -0.18 0.02 -0.09 13 1 -0.07 -0.01 0.00 0.43 0.01 0.28 -0.38 -0.01 -0.26 14 1 -0.05 0.12 0.00 -0.15 0.39 -0.02 -0.19 0.45 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.05 0.12 0.00 0.15 0.39 0.02 -0.19 -0.45 0.00 19 1 0.07 -0.01 0.00 -0.43 0.01 -0.28 -0.38 0.01 -0.26 37 38 39 A A A Frequencies -- 1354.7699 1381.9395 1449.3275 Red. masses -- 2.0053 1.9509 6.6480 Frc consts -- 2.1685 2.1952 8.2276 IR Inten -- 0.1100 1.9070 28.9061 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.04 -0.05 0.07 -0.02 -0.17 0.36 -0.08 2 6 0.06 0.08 0.04 -0.05 -0.07 -0.02 -0.17 -0.36 -0.08 3 6 -0.10 -0.08 -0.05 -0.06 0.00 -0.03 0.19 0.11 0.10 4 6 -0.04 0.07 -0.02 0.02 0.15 0.01 -0.03 -0.17 -0.02 5 6 0.04 0.07 0.02 0.02 -0.15 0.01 -0.03 0.17 -0.02 6 6 0.10 -0.08 0.05 -0.06 0.00 -0.03 0.19 -0.11 0.10 7 6 -0.06 -0.06 -0.01 0.07 0.04 0.03 0.04 -0.02 0.02 8 6 0.06 -0.06 0.01 0.07 -0.04 0.03 0.04 0.02 0.02 9 1 0.19 -0.05 0.09 0.47 0.02 0.23 0.02 0.04 0.00 10 1 0.20 -0.45 0.10 0.13 -0.14 0.06 -0.22 0.31 -0.11 11 1 -0.20 -0.45 -0.10 0.13 0.14 0.06 -0.22 -0.31 -0.11 12 1 -0.19 -0.05 -0.09 0.47 -0.02 0.23 0.02 -0.04 0.00 13 1 0.17 -0.04 0.14 -0.26 0.04 -0.17 -0.26 0.03 -0.10 14 1 -0.10 0.31 0.02 -0.01 0.21 -0.01 0.02 -0.07 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.31 -0.02 -0.01 -0.21 -0.01 0.02 0.07 0.02 19 1 -0.17 -0.04 -0.14 -0.26 -0.04 -0.17 -0.26 -0.03 -0.10 40 41 42 A A A Frequencies -- 1532.3772 1640.5934 1651.9993 Red. masses -- 7.0140 9.5787 9.8628 Frc consts -- 9.7040 15.1900 15.8588 IR Inten -- 73.3699 3.5666 2.3325 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 0.09 0.43 0.17 0.16 -0.14 -0.06 -0.05 2 6 0.28 -0.26 0.09 -0.43 0.17 -0.16 -0.14 0.06 -0.05 3 6 -0.16 0.05 -0.07 0.00 0.05 -0.01 -0.29 0.21 -0.14 4 6 0.08 -0.02 0.04 0.09 -0.05 0.04 0.28 -0.32 0.14 5 6 0.08 0.02 0.04 -0.08 -0.05 -0.04 0.28 0.32 0.14 6 6 -0.16 -0.05 -0.07 0.00 0.05 0.01 -0.29 -0.21 -0.14 7 6 -0.17 -0.19 -0.11 -0.31 -0.19 -0.11 0.13 0.07 0.05 8 6 -0.17 0.19 -0.11 0.31 -0.19 0.11 0.13 -0.07 0.05 9 1 0.24 0.04 0.09 -0.09 0.03 -0.03 -0.04 0.18 -0.01 10 1 0.10 -0.08 0.04 0.00 0.12 0.01 0.19 -0.04 0.10 11 1 0.10 0.08 0.04 0.00 0.12 -0.01 0.19 0.04 0.10 12 1 0.24 -0.04 0.09 0.09 0.03 0.03 -0.04 -0.18 -0.01 13 1 -0.09 -0.12 0.06 0.06 -0.17 0.06 -0.01 0.06 -0.03 14 1 -0.24 -0.21 0.14 0.18 0.11 0.07 0.08 0.04 0.04 15 16 -0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.24 0.21 0.14 -0.18 0.11 -0.07 0.08 -0.04 0.04 19 1 -0.09 0.12 0.06 -0.06 -0.17 -0.06 -0.01 -0.06 -0.03 43 44 45 A A A Frequencies -- 1729.2819 2698.7233 2702.1236 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8926 4.6943 4.7117 IR Inten -- 0.4878 17.2437 90.0381 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.02 -0.01 0.03 -0.04 0.04 0.03 -0.04 0.04 8 6 0.01 -0.02 0.01 -0.03 -0.04 -0.04 0.03 0.04 0.04 9 1 -0.08 -0.17 -0.03 0.00 -0.03 0.00 0.00 0.02 0.00 10 1 -0.03 -0.27 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 0.03 0.00 -0.03 0.00 0.00 -0.02 0.00 13 1 0.01 -0.02 0.00 0.07 0.36 -0.07 0.07 0.38 -0.07 14 1 0.01 0.00 -0.02 0.39 0.15 0.42 -0.38 -0.14 -0.41 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.02 -0.39 0.15 -0.42 -0.38 0.14 -0.42 19 1 -0.01 -0.02 0.00 -0.07 0.36 0.07 0.07 -0.38 -0.07 46 47 48 A A A Frequencies -- 2744.0344 2748.4185 2753.7095 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4780 53.1486 58.9315 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 0.02 0.03 0.01 0.01 -0.03 -0.02 -0.01 5 6 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.03 -0.02 0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 -0.21 -0.33 -0.19 -0.16 0.36 0.20 0.17 11 1 0.42 -0.24 0.21 -0.33 0.19 -0.16 -0.36 0.20 -0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 14 1 0.02 0.01 0.02 0.03 0.01 0.03 0.08 0.04 0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 19 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 49 50 51 A A A Frequencies -- 2761.0123 2761.6546 2770.5845 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.0912 249.3918 21.1339 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 4 6 -0.01 -0.01 0.00 -0.04 -0.02 -0.02 0.01 0.01 0.01 5 6 0.01 -0.01 0.00 -0.04 0.02 -0.02 0.01 -0.01 0.01 6 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 7 6 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.01 8 6 0.02 -0.03 0.01 -0.01 0.01 -0.01 -0.02 0.03 -0.01 9 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 -0.20 0.00 10 1 0.10 0.06 0.05 0.43 0.25 0.21 -0.16 -0.09 -0.08 11 1 -0.10 0.06 -0.05 0.43 -0.25 0.21 -0.16 0.09 -0.08 12 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 0.20 0.00 13 1 0.07 0.56 -0.12 0.03 0.23 -0.05 0.06 0.52 -0.12 14 1 -0.23 -0.11 -0.26 0.11 0.05 0.12 0.23 0.11 0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.23 -0.11 0.26 0.11 -0.05 0.12 0.23 -0.11 0.26 19 1 -0.07 0.56 0.12 0.03 -0.23 -0.05 0.06 -0.52 -0.12 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 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 -- 899.999782574.038822756.79559 X 0.99977 0.00000 0.02126 Y 0.00000 1.00000 0.00001 Z -0.02126 -0.00001 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00527 0.70113 0.65465 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.7 (Joules/Mol) 82.55395 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.95 111.86 140.96 215.72 237.94 (Kelvin) 327.52 347.39 413.91 526.92 590.21 636.68 646.41 699.74 803.36 1019.01 1049.50 1066.59 1169.75 1180.70 1236.67 1286.71 1358.97 1375.30 1376.43 1404.54 1418.13 1474.94 1509.46 1587.70 1676.19 1716.98 1759.88 1825.54 1877.18 1890.72 1949.21 1988.30 2085.26 2204.75 2360.44 2376.86 2488.05 3882.86 3887.75 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141998 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095060 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.777 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.371 29.276 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.487 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.362 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188519D-43 -43.724645 -100.679716 Total V=0 0.613403D+17 16.787746 38.655213 Vib (Bot) 0.243424D-57 -57.613637 -132.660301 Vib (Bot) 1 0.279941D+01 0.447067 1.029410 Vib (Bot) 2 0.264988D+01 0.423226 0.974513 Vib (Bot) 3 0.209554D+01 0.321296 0.739812 Vib (Bot) 4 0.135239D+01 0.131103 0.301876 Vib (Bot) 5 0.122041D+01 0.086504 0.199183 Vib (Bot) 6 0.866123D+00 -0.062420 -0.143728 Vib (Bot) 7 0.811554D+00 -0.090683 -0.208805 Vib (Bot) 8 0.665573D+00 -0.176804 -0.407107 Vib (Bot) 9 0.498394D+00 -0.302428 -0.696365 Vib (Bot) 10 0.431221D+00 -0.365300 -0.841134 Vib (Bot) 11 0.389871D+00 -0.409080 -0.941940 Vib (Bot) 12 0.381916D+00 -0.418032 -0.962555 Vib (Bot) 13 0.342012D+00 -0.465959 -1.072910 Vib (Bot) 14 0.278797D+00 -0.554712 -1.277273 Vib (V=0) 0.792053D+03 2.898754 6.674628 Vib (V=0) 1 0.334372D+01 0.524229 1.207083 Vib (V=0) 2 0.319664D+01 0.504693 1.162099 Vib (V=0) 3 0.265437D+01 0.423961 0.976206 Vib (V=0) 4 0.194186D+01 0.288219 0.663648 Vib (V=0) 5 0.181886D+01 0.259799 0.598209 Vib (V=0) 6 0.150008D+01 0.176116 0.405522 Vib (V=0) 7 0.145322D+01 0.162330 0.373778 Vib (V=0) 8 0.133246D+01 0.124654 0.287026 Vib (V=0) 9 0.120597D+01 0.081337 0.187286 Vib (V=0) 10 0.116027D+01 0.064558 0.148650 Vib (V=0) 11 0.113403D+01 0.054626 0.125781 Vib (V=0) 12 0.112917D+01 0.052761 0.121486 Vib (V=0) 13 0.110578D+01 0.043670 0.100553 Vib (V=0) 14 0.107247D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904643D+06 5.956477 13.715296 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000212 -0.000002884 0.000004025 2 6 -0.000011209 0.000005340 -0.000000266 3 6 -0.000001771 0.000001086 -0.000001404 4 6 0.000001010 -0.000002704 -0.000000583 5 6 0.000000034 0.000002091 0.000000395 6 6 0.000001426 -0.000000176 -0.000002311 7 6 0.000002546 -0.000000993 -0.000000385 8 6 0.000010113 -0.000000047 -0.000005772 9 1 -0.000000472 -0.000000165 0.000000853 10 1 0.000000182 -0.000000253 -0.000000618 11 1 -0.000000332 0.000000170 0.000000555 12 1 -0.000000190 0.000000236 -0.000000043 13 1 -0.000001515 0.000000404 0.000000110 14 1 -0.000000476 -0.000001144 0.000001426 15 16 -0.000002817 0.000001115 0.000000414 16 8 0.000001604 -0.000000135 -0.000000794 17 8 0.000001826 0.000000295 -0.000001288 18 1 0.000000264 -0.000000259 0.000000870 19 1 -0.000000013 -0.000001977 0.000004816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011209 RMS 0.000002658 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009958 RMS 0.000001271 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 --- -0.04103 0.00609 0.00668 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01807 0.01999 0.02113 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03590 Eigenvalues --- 0.03694 0.04570 0.06616 0.07903 0.10307 Eigenvalues --- 0.10514 0.10922 0.11043 0.11049 0.11630 Eigenvalues --- 0.14792 0.14917 0.15918 0.22737 0.23390 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35677 0.38931 0.42780 Eigenvalues --- 0.49748 0.52278 0.55777 0.59523 0.63731 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D11 D22 1 -0.52916 -0.52911 -0.29144 0.29143 -0.24289 D14 R22 R19 A29 R5 1 0.24288 -0.11451 -0.11450 0.10810 0.09884 Angle between quadratic step and forces= 62.86 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005598 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 2.75870 0.00000 0.00000 0.00001 0.00001 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59703 0.00000 0.00000 0.00000 0.00000 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59704 -0.00001 0.00000 -0.00001 -0.00001 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73630 0.00000 0.00000 -0.00001 -0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47483 0.00000 0.00000 0.00001 0.00001 4.47484 R15 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R16 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R17 4.47487 0.00000 0.00000 -0.00004 -0.00004 4.47484 R18 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R19 4.68529 0.00000 0.00000 -0.00002 -0.00002 4.68526 R20 2.69085 0.00000 0.00000 0.00000 0.00000 2.69085 R21 2.69422 0.00000 0.00000 0.00000 0.00000 2.69421 R22 4.68532 0.00000 0.00000 -0.00006 -0.00006 4.68526 A1 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A3 2.11851 0.00000 0.00000 0.00001 0.00001 2.11851 A4 2.05910 0.00000 0.00000 -0.00001 -0.00001 2.05910 A5 2.09112 0.00000 0.00000 0.00003 0.00003 2.09115 A6 2.11853 0.00000 0.00000 -0.00002 -0.00002 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.11519 0.00000 0.00000 0.00001 0.00001 2.11521 A20 1.59439 0.00000 0.00000 0.00001 0.00001 1.59440 A21 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A22 1.97788 0.00000 0.00000 0.00000 0.00000 1.97789 A23 1.95092 0.00000 0.00000 -0.00001 -0.00001 1.95092 A24 2.16689 0.00000 0.00000 0.00001 0.00001 2.16689 A25 1.59440 0.00000 0.00000 0.00000 0.00000 1.59440 A26 2.11523 0.00000 0.00000 -0.00002 -0.00002 2.11521 A27 1.95088 0.00000 0.00000 0.00004 0.00004 1.95092 A28 1.97797 0.00000 0.00000 -0.00008 -0.00008 1.97789 A29 1.27898 0.00000 0.00000 0.00002 0.00002 1.27900 A30 1.18659 0.00000 0.00000 0.00003 0.00003 1.18662 A31 1.98243 0.00000 0.00000 -0.00002 -0.00002 1.98242 A32 1.86941 0.00000 0.00000 -0.00001 -0.00001 1.86940 A33 1.98242 0.00000 0.00000 -0.00001 -0.00001 1.98242 A34 1.86944 0.00000 0.00000 -0.00003 -0.00003 1.86940 A35 1.18659 0.00000 0.00000 0.00003 0.00003 1.18662 A36 2.43126 0.00000 0.00000 0.00000 0.00000 2.43125 A37 1.47370 0.00000 0.00000 -0.00004 -0.00004 1.47366 A38 0.91239 0.00000 0.00000 0.00004 0.00004 0.91243 A39 2.24415 0.00000 0.00000 0.00003 0.00003 2.24419 A40 2.43127 0.00000 0.00000 -0.00001 -0.00001 2.43125 A41 1.47368 0.00000 0.00000 -0.00002 -0.00002 1.47366 D1 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D2 -2.96236 0.00000 0.00000 -0.00008 -0.00008 -2.96244 D3 2.96245 0.00000 0.00000 0.00000 0.00000 2.96244 D4 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D5 -0.02536 0.00000 0.00000 0.00002 0.00002 -0.02534 D6 3.13339 0.00000 0.00000 0.00001 0.00001 3.13341 D7 -2.98481 0.00000 0.00000 -0.00003 -0.00003 -2.98483 D8 0.17395 0.00000 0.00000 -0.00003 -0.00003 0.17392 D9 -2.86161 0.00000 0.00000 0.00004 0.00004 -2.86157 D10 -0.79327 0.00000 0.00000 0.00005 0.00005 -0.79322 D11 0.64288 0.00000 0.00000 0.00002 0.00002 0.64290 D12 0.09455 0.00000 0.00000 0.00008 0.00008 0.09463 D13 2.16288 0.00000 0.00000 0.00009 0.00009 2.16298 D14 -2.68414 0.00000 0.00000 0.00006 0.00006 -2.68408 D15 0.02528 0.00000 0.00000 0.00006 0.00006 0.02534 D16 -3.13346 0.00000 0.00000 0.00006 0.00006 -3.13341 D17 2.98473 0.00000 0.00000 0.00010 0.00010 2.98483 D18 -0.17401 0.00000 0.00000 0.00010 0.00010 -0.17392 D19 -0.64290 0.00000 0.00000 0.00000 0.00000 -0.64290 D20 0.79322 0.00000 0.00000 0.00001 0.00001 0.79322 D21 2.86168 0.00000 0.00000 -0.00010 -0.00010 2.86157 D22 2.68412 0.00000 0.00000 -0.00004 -0.00004 2.68408 D23 -2.16295 0.00000 0.00000 -0.00003 -0.00003 -2.16298 D24 -0.09449 0.00000 0.00000 -0.00014 -0.00014 -0.09463 D25 -0.02595 0.00000 0.00000 -0.00005 -0.00005 -0.02600 D26 3.12073 0.00000 0.00000 -0.00005 -0.00005 3.12068 D27 3.13353 0.00000 0.00000 -0.00004 -0.00004 3.13348 D28 -0.00298 0.00000 0.00000 -0.00004 -0.00004 -0.00302 D29 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D30 -3.13672 0.00000 0.00000 0.00003 0.00003 -3.13670 D31 3.13668 0.00000 0.00000 0.00001 0.00001 3.13670 D32 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.13349 0.00000 0.00000 0.00000 0.00000 -3.13348 D35 -3.12067 0.00000 0.00000 -0.00001 -0.00001 -3.12068 D36 0.00303 0.00000 0.00000 -0.00001 -0.00001 0.00302 D37 0.87976 0.00000 0.00000 -0.00003 -0.00003 0.87973 D38 1.34683 0.00000 0.00000 -0.00003 -0.00003 1.34680 D39 -1.02172 0.00000 0.00000 -0.00003 -0.00003 -1.02176 D40 2.68157 0.00000 0.00000 -0.00006 -0.00006 2.68151 D41 3.06234 0.00000 0.00000 -0.00001 -0.00001 3.06233 D42 -2.75378 0.00000 0.00000 -0.00001 -0.00001 -2.75379 D43 1.16085 0.00000 0.00000 -0.00001 -0.00001 1.16084 D44 -1.41904 0.00000 0.00000 -0.00004 -0.00004 -1.41907 D45 -0.87976 0.00000 0.00000 0.00003 0.00003 -0.87973 D46 1.02174 0.00000 0.00000 0.00001 0.00001 1.02176 D47 -2.68154 0.00000 0.00000 0.00002 0.00002 -2.68151 D48 -1.34682 0.00000 0.00000 0.00002 0.00002 -1.34680 D49 -3.06241 0.00000 0.00000 0.00008 0.00008 -3.06233 D50 -1.16091 0.00000 0.00000 0.00006 0.00006 -1.16084 D51 1.41900 0.00000 0.00000 0.00007 0.00007 1.41907 D52 2.75371 0.00000 0.00000 0.00007 0.00007 2.75379 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000256 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-1.240210D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.084 -DE/DX = 0.0 ! ! R14 R(7,15) 2.368 -DE/DX = 0.0 ! ! R15 R(7,18) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.368 -DE/DX = 0.0 ! ! R18 R(8,19) 1.084 -DE/DX = 0.0 ! ! R19 R(14,15) 2.4793 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R21 R(15,17) 1.4257 -DE/DX = 0.0 ! ! R22 R(15,18) 2.4794 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9773 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8141 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3815 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9779 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8122 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3828 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4121 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1426 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4378 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5941 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6236 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7816 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4122 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1428 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4375 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.1917 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.352 -DE/DX = 0.0 ! ! A21 A(1,7,18) 124.154 -DE/DX = 0.0 ! ! A22 A(13,7,15) 113.3243 -DE/DX = 0.0 ! ! A23 A(13,7,18) 111.7797 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.1534 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3527 -DE/DX = 0.0 ! ! A26 A(2,8,19) 121.1935 -DE/DX = 0.0 ! ! A27 A(14,8,19) 111.7771 -DE/DX = 0.0 ! ! A28 A(15,8,19) 113.3293 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.28 -DE/DX = 0.0 ! ! A30 A(7,15,14) 67.9865 -DE/DX = 0.0 ! ! A31 A(7,15,16) 113.585 -DE/DX = 0.0 ! ! A32 A(7,15,17) 107.1094 -DE/DX = 0.0 ! ! A33 A(8,15,16) 113.5844 -DE/DX = 0.0 ! ! A34 A(8,15,17) 107.1109 -DE/DX = 0.0 ! ! A35 A(8,15,18) 67.9866 -DE/DX = 0.0 ! ! A36 A(14,15,16) 139.3008 -DE/DX = 0.0 ! ! A37 A(14,15,17) 84.4367 -DE/DX = 0.0 ! ! A38 A(14,15,18) 52.2762 -DE/DX = 0.0 ! ! A39 A(16,15,17) 128.5805 -DE/DX = 0.0 ! ! A40 A(16,15,18) 139.3013 -DE/DX = 0.0 ! ! A41 A(17,15,18) 84.4356 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0026 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7309 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7356 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0021 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4531 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5302 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0168 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9665 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) -163.958 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4512 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) 36.8346 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) 5.4172 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.924 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) -153.7902 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4485 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5342 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0124 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9703 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8357 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.448 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 163.9619 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7886 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9276 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -5.4137 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4869 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8044 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.538 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1707 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0011 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.721 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7186 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0014 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4899 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5356 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8011 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1734 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4065 -DE/DX = 0.0 ! ! D38 D(1,7,15,14) 77.1674 -DE/DX = 0.0 ! ! D39 D(1,7,15,16) -58.5405 -DE/DX = 0.0 ! ! D40 D(1,7,15,17) 153.6428 -DE/DX = 0.0 ! ! D41 D(13,7,15,8) 175.459 -DE/DX = 0.0 ! ! D42 D(13,7,15,14) -157.7802 -DE/DX = 0.0 ! ! D43 D(13,7,15,16) 66.512 -DE/DX = 0.0 ! ! D44 D(13,7,15,17) -81.3047 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) -50.4063 -DE/DX = 0.0 ! ! D46 D(2,8,15,16) 58.5414 -DE/DX = 0.0 ! ! D47 D(2,8,15,17) -153.6407 -DE/DX = 0.0 ! ! D48 D(2,8,15,18) -77.1672 -DE/DX = 0.0 ! ! D49 D(19,8,15,7) -175.4629 -DE/DX = 0.0 ! ! D50 D(19,8,15,16) -66.5151 -DE/DX = 0.0 ! ! D51 D(19,8,15,17) 81.3027 -DE/DX = 0.0 ! ! 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A. COULSON, 1973. Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 22:54:12 2018.