Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11508. 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 05-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Chele tropic\CHELO Xylylene 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 0.6561 0.73019 -0.64508 C 0.65596 -0.7297 -0.64548 C 1.80148 -1.41361 -0.0591 C 2.8527 -0.72426 0.44638 C 2.85285 0.72373 0.44674 C 1.80178 1.41356 -0.05837 C -0.48483 1.41379 -0.99076 C -0.48512 -1.41288 -0.99156 H 1.78362 -2.50336 -0.05952 H 3.71936 -1.23229 0.86814 H 3.71964 1.23136 0.86875 H 1.78416 2.50331 -0.05825 H -0.60099 2.46619 -0.75836 H -0.60149 -2.46539 -0.75974 S -1.81085 -0.00006 0.37071 O -1.42209 -0.0008 1.74051 O -3.12555 0.00016 -0.18079 H -1.17759 -1.09142 -1.76377 H -1.17749 1.09285 -1.76301 Add virtual bond connecting atoms S15 and C7 Dist= 4.48D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.48D+00. Add virtual bond connecting atoms S15 and H18 Dist= 4.69D+00. Add virtual bond connecting atoms S15 and H19 Dist= 4.69D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3742 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) 2.3687 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.084 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3684 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.0859 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4239 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4257 calculate D2E/DX2 analytically ! ! R21 R(15,18) 2.4795 calculate D2E/DX2 analytically ! ! R22 R(15,19) 2.4796 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9758 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8209 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3793 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9763 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8198 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3797 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4134 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1417 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4374 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5944 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6239 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7811 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5944 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7811 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.624 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4135 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1415 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4375 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 121.1962 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3335 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 124.1562 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 113.3451 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 111.7813 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 121.1957 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 91.3397 calculate D2E/DX2 analytically ! ! A26 A(2,8,18) 124.1537 calculate D2E/DX2 analytically ! ! A27 A(14,8,15) 113.3345 calculate D2E/DX2 analytically ! ! A28 A(14,8,18) 111.7811 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 73.2681 calculate D2E/DX2 analytically ! ! A30 A(7,15,16) 113.6035 calculate D2E/DX2 analytically ! ! A31 A(7,15,17) 107.0849 calculate D2E/DX2 analytically ! ! A32 A(7,15,18) 67.9732 calculate D2E/DX2 analytically ! ! A33 A(8,15,16) 113.5904 calculate D2E/DX2 analytically ! ! A34 A(8,15,17) 107.084 calculate D2E/DX2 analytically ! ! A35 A(8,15,19) 67.9754 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 128.6015 calculate D2E/DX2 analytically ! ! A37 A(16,15,18) 139.3038 calculate D2E/DX2 analytically ! ! A38 A(16,15,19) 139.3157 calculate D2E/DX2 analytically ! ! A39 A(17,15,18) 84.4096 calculate D2E/DX2 analytically ! ! A40 A(17,15,19) 84.4107 calculate D2E/DX2 analytically ! ! A41 A(18,15,19) 52.2657 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0025 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.7534 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.7498 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0011 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.4493 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.5324 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 171.0335 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -9.9482 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 163.9822 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 45.4614 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -36.7808 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -5.4131 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) -123.9338 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 153.8239 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -1.4528 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.5288 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -171.0354 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 9.9461 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -163.9827 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) -45.4707 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 36.7912 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 5.4112 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) 123.9231 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -153.8149 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.4888 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -178.803 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.5349 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.1733 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0007 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.7199 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.7184 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0007 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.4886 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.5353 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 178.8033 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.1729 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) -50.4154 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 58.5308 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -153.6258 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,18) -77.1751 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,8) -175.4699 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,16) -66.5236 calculate D2E/DX2 analytically ! ! D43 D(13,7,15,17) 81.3198 calculate D2E/DX2 analytically ! ! D44 D(13,7,15,18) 157.7704 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) 50.4159 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,16) -58.547 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,17) 153.6274 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,19) 77.1742 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 175.4697 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) 66.5067 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -81.3188 calculate D2E/DX2 analytically ! ! D52 D(14,8,15,19) -157.7721 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 0.656097 0.730193 -0.645082 2 6 0 0.655960 -0.729702 -0.645480 3 6 0 1.801478 -1.413609 -0.059096 4 6 0 2.852696 -0.724264 0.446377 5 6 0 2.852853 0.723730 0.446742 6 6 0 1.801779 1.413557 -0.058370 7 6 0 -0.484832 1.413788 -0.990762 8 6 0 -0.485119 -1.412880 -0.991563 9 1 0 1.783622 -2.503355 -0.059522 10 1 0 3.719363 -1.232291 0.868137 11 1 0 3.719635 1.231355 0.868747 12 1 0 1.784162 2.503307 -0.058253 13 1 0 -0.600987 2.466188 -0.758356 14 1 0 -0.601485 -2.465388 -0.759742 15 16 0 -1.810848 -0.000062 0.370711 16 8 0 -1.422092 -0.000804 1.740513 17 8 0 -3.125550 0.000163 -0.180787 18 1 0 -1.177588 -1.091415 -1.763770 19 1 0 -1.177488 1.092847 -1.763007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459895 0.000000 3 C 2.500233 1.457322 0.000000 4 C 2.851627 2.453127 1.354902 0.000000 5 C 2.453132 2.851623 2.435052 1.447994 0.000000 6 C 1.457328 2.500232 2.827166 2.435051 1.354901 7 C 1.374233 2.452585 3.753583 4.216127 3.699019 8 C 2.452587 1.374251 2.469417 3.699037 4.216145 9 H 3.474194 2.181929 1.089892 2.136356 3.437097 10 H 3.940149 3.453704 2.137971 1.089534 2.180466 11 H 3.453709 3.940144 3.396477 2.180464 1.089533 12 H 2.181933 3.474194 3.916954 3.437096 2.136355 13 H 2.146339 3.436040 4.616668 4.853688 4.051843 14 H 3.436044 2.146353 2.715028 4.051864 4.853713 15 S 2.766031 2.765892 3.902787 4.720046 4.720144 16 O 3.247197 3.246930 3.952975 4.524599 4.524815 17 O 3.879351 3.879235 5.127296 6.054548 6.054638 18 H 2.816402 2.177913 3.447399 4.611154 4.942223 19 H 2.177914 2.816395 4.249691 4.942232 4.611170 6 7 8 9 10 6 C 0.000000 7 C 2.469402 0.000000 8 C 3.753598 2.826668 0.000000 9 H 3.916954 4.621374 2.684217 0.000000 10 H 3.396477 5.304007 4.600953 2.494644 0.000000 11 H 2.137970 4.600935 5.304026 4.307887 2.463646 12 H 1.089892 2.684205 4.621388 5.006662 4.307887 13 H 2.715013 1.083997 3.887799 5.556176 5.915205 14 H 4.616689 3.887799 1.084000 2.486058 4.779147 15 S 3.903012 2.368734 2.368418 4.401340 5.687623 16 O 3.953447 3.215492 3.214983 4.447414 5.358373 17 O 5.127498 3.102867 3.102567 5.512012 7.033635 18 H 4.249694 2.711733 1.085890 3.696864 5.561197 19 H 3.447416 1.085881 2.711673 4.960111 6.025640 11 12 13 14 15 11 H 0.000000 12 H 2.494644 0.000000 13 H 4.779127 2.486053 0.000000 14 H 5.915231 5.556197 4.931576 0.000000 15 S 5.687765 4.401700 2.970008 2.969565 0.000000 16 O 5.358689 4.448168 3.606190 3.605391 1.423899 17 O 7.033769 5.512351 3.576071 3.575617 1.425690 18 H 6.025629 4.960119 3.741639 1.796599 2.479532 19 H 5.561216 3.696884 1.796592 3.741571 2.479586 16 17 18 19 16 O 0.000000 17 O 2.567716 0.000000 18 H 3.678208 2.737140 0.000000 19 H 3.678390 2.737211 2.184262 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 0.656097 0.730193 -0.645082 2 6 0 0.655960 -0.729702 -0.645480 3 6 0 1.801478 -1.413609 -0.059096 4 6 0 2.852696 -0.724264 0.446377 5 6 0 2.852853 0.723730 0.446742 6 6 0 1.801779 1.413557 -0.058370 7 6 0 -0.484832 1.413788 -0.990762 8 6 0 -0.485119 -1.412880 -0.991563 9 1 0 1.783622 -2.503355 -0.059522 10 1 0 3.719363 -1.232291 0.868137 11 1 0 3.719635 1.231355 0.868747 12 1 0 1.784162 2.503307 -0.058253 13 1 0 -0.600987 2.466188 -0.758356 14 1 0 -0.601485 -2.465388 -0.759742 15 16 0 -1.810848 -0.000062 0.370711 16 8 0 -1.422092 -0.000804 1.740513 17 8 0 -3.125550 0.000163 -0.180787 18 1 0 -1.177588 -1.091415 -1.763770 19 1 0 -1.177488 1.092847 -1.763007 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0048422 0.7010943 0.6546413 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.239843685339 1.379864591914 -1.219028613892 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 1.239584629555 -1.378937140840 -1.219780724893 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 3.404299853344 -2.671334199341 -0.111675556187 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 5.390814056414 -1.368661055856 0.843529981381 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 5.391110905389 1.367651046188 0.844219731419 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 3.404868977157 2.671235272831 -0.110303615015 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 -0.916199585261 2.671672055348 -1.872269143508 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 -0.916742252853 -2.669956333211 -1.873782814141 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 3.370556781616 -4.730655691751 -0.112480579520 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 7.028577277995 -2.328693050913 1.640540875187 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 7.029091559087 2.326923177436 1.641693608128 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 3.371577793773 4.730564328114 -0.110082517057 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 -1.135700606505 4.660419850590 -1.433085451869 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 -1.136642241765 -4.658908192865 -1.435704612289 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 -3.422006831239 -0.000117089304 0.700541963810 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 -2.687364458806 -0.001519309581 3.289092600089 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 -5.906433557571 0.000308246139 -0.341638219024 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 -2.225318982407 -2.062475444443 -3.333042562038 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 -2.225129765462 2.065181538015 -3.331600700999 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 337.7057002735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400165567316E-02 A.U. after 22 cycles NFock= 21 Conv=0.30D-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=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.62D-05 Max=8.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.03D-08 Max=8.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.51D-09 Max=3.93D-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 -- -1.17908 -1.10951 -1.09181 -1.03167 -0.99734 Alpha occ. eigenvalues -- -0.91015 -0.85895 -0.78218 -0.73673 -0.73124 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60121 -0.55492 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53271 -0.52191 -0.51224 Alpha occ. eigenvalues -- -0.48193 -0.46679 -0.44361 -0.43512 -0.43164 Alpha occ. eigenvalues -- -0.41520 -0.39893 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05483 -0.01557 0.01626 0.02777 0.04669 Alpha virt. eigenvalues -- 0.08205 0.10207 0.13075 0.13406 0.14854 Alpha virt. eigenvalues -- 0.15964 0.16995 0.17581 0.18357 0.19663 Alpha virt. eigenvalues -- 0.19751 0.20193 0.20424 0.20818 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21531 0.22060 0.28960 0.29302 Alpha virt. eigenvalues -- 0.30128 0.30220 0.33749 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17908 -1.10951 -1.09181 -1.03167 -0.99734 1 1 C 1S 0.06060 0.41302 -0.05952 -0.25035 -0.30075 2 1PX -0.02540 0.02948 -0.00341 0.18553 -0.00029 3 1PY -0.01003 -0.06033 0.00579 0.02702 -0.20439 4 1PZ 0.00348 0.03331 0.00418 0.06588 -0.01901 5 2 C 1S 0.06062 0.41302 -0.05950 -0.25035 0.30075 6 1PX -0.02541 0.02949 -0.00342 0.18553 0.00025 7 1PY 0.01002 0.06031 -0.00580 -0.02710 -0.20440 8 1PZ 0.00349 0.03335 0.00418 0.06586 0.01890 9 3 C 1S 0.01805 0.32678 -0.04888 0.17459 0.38233 10 1PX -0.00964 -0.01724 -0.00022 0.15222 -0.03734 11 1PY 0.00712 0.11651 -0.01660 0.06350 0.00332 12 1PZ -0.00276 -0.00811 0.00171 0.06947 -0.01756 13 4 C 1S 0.00847 0.29624 -0.04768 0.38776 0.17280 14 1PX -0.00569 -0.09897 0.01413 -0.03794 -0.07634 15 1PY 0.00161 0.04480 -0.00721 0.06444 -0.11988 16 1PZ -0.00227 -0.04783 0.00736 -0.01978 -0.03670 17 5 C 1S 0.00847 0.29624 -0.04769 0.38776 -0.17279 18 1PX -0.00569 -0.09898 0.01413 -0.03796 0.07631 19 1PY -0.00161 -0.04476 0.00720 -0.06443 -0.11992 20 1PZ -0.00227 -0.04785 0.00737 -0.01981 0.03664 21 6 C 1S 0.01804 0.32678 -0.04889 0.17458 -0.38233 22 1PX -0.00964 -0.01726 -0.00021 0.15220 0.03734 23 1PY -0.00712 -0.11651 0.01659 -0.06357 0.00330 24 1PZ -0.00276 -0.00817 0.00172 0.06944 0.01756 25 7 C 1S 0.06739 0.19934 -0.05041 -0.31642 -0.30272 26 1PX -0.00849 0.08851 0.00023 -0.05478 -0.09980 27 1PY -0.02720 -0.06520 0.01343 0.07970 -0.00180 28 1PZ 0.01844 0.02934 0.00666 -0.00870 -0.03430 29 8 C 1S 0.06743 0.19934 -0.05040 -0.31642 0.30272 30 1PX -0.00850 0.08852 0.00023 -0.05480 0.09979 31 1PY 0.02720 0.06517 -0.01343 -0.07968 -0.00184 32 1PZ 0.01848 0.02938 0.00666 -0.00874 0.03430 33 9 H 1S 0.00608 0.09962 -0.01534 0.04583 0.17473 34 10 H 1S 0.00150 0.08384 -0.01413 0.14412 0.06974 35 11 H 1S 0.00150 0.08384 -0.01413 0.14412 -0.06974 36 12 H 1S 0.00607 0.09962 -0.01535 0.04583 -0.17473 37 13 H 1S 0.02304 0.06506 -0.01686 -0.10629 -0.14077 38 14 H 1S 0.02306 0.06506 -0.01685 -0.10629 0.14077 39 15 S 1S 0.63390 -0.02775 -0.00746 -0.02247 0.00000 40 1PX -0.15146 0.12061 0.30230 -0.09625 0.00001 41 1PY -0.00010 -0.00001 -0.00018 -0.00002 -0.04849 42 1PZ 0.14318 0.00136 0.36676 0.07484 -0.00004 43 1D 0 0.04159 0.00556 0.07697 0.00421 0.00000 44 1D+1 0.07310 -0.01518 -0.00935 0.01604 -0.00001 45 1D-1 -0.00006 0.00000 -0.00005 -0.00001 0.00366 46 1D+2 0.05202 -0.01257 -0.04376 0.00717 0.00000 47 1D-2 -0.00004 0.00000 0.00000 0.00000 -0.00447 48 16 O 1S 0.44567 0.02130 0.58784 0.06670 -0.00004 49 1PX -0.09692 0.01910 -0.02873 -0.02634 0.00001 50 1PY 0.00013 0.00000 0.00010 0.00001 -0.01146 51 1PZ -0.24612 -0.00873 -0.18221 -0.00620 0.00000 52 17 O 1S 0.42851 -0.15811 -0.57021 0.08786 -0.00001 53 1PX 0.22776 -0.04854 -0.17942 0.00867 0.00000 54 1PY -0.00006 0.00001 0.00001 -0.00001 -0.01146 55 1PZ 0.12385 -0.03186 -0.04367 0.03046 -0.00001 56 18 H 1S 0.03842 0.06965 -0.03631 -0.14306 0.09383 57 19 H 1S 0.03840 0.06965 -0.03631 -0.14306 -0.09382 6 7 8 9 10 O O O O O Eigenvalues -- -0.91015 -0.85895 -0.78218 -0.73673 -0.73124 1 1 C 1S -0.13123 -0.19798 0.20642 0.21129 -0.02970 2 1PX 0.15855 -0.21373 -0.04183 0.13364 0.03336 3 1PY -0.08671 0.07077 -0.31044 0.12594 -0.04755 4 1PZ 0.05866 -0.08265 -0.03369 0.06285 0.05919 5 2 C 1S 0.13121 -0.19800 0.20643 -0.21132 -0.02943 6 1PX -0.15857 -0.21373 -0.04177 -0.13356 0.03356 7 1PY -0.08665 -0.07067 0.31047 0.12607 0.04735 8 1PZ -0.05872 -0.08269 -0.03352 -0.06271 0.05932 9 3 C 1S -0.28202 -0.18686 -0.29074 -0.12658 0.03973 10 1PX -0.16704 0.14967 -0.01808 0.26164 0.01070 11 1PY -0.01295 -0.01756 0.19789 0.01168 0.01220 12 1PZ -0.07696 0.07985 -0.01350 0.13107 0.01549 13 4 C 1S -0.28038 0.29488 0.10216 0.24440 -0.03397 14 1PX 0.06410 0.15318 0.10911 0.06752 -0.05677 15 1PY 0.18573 0.11614 0.20259 -0.15087 -0.03115 16 1PZ 0.03189 0.07644 0.05060 0.03381 -0.02283 17 5 C 1S 0.28040 0.29486 0.10216 -0.24445 -0.03364 18 1PX -0.06406 0.15316 0.10907 -0.06764 -0.05667 19 1PY 0.18575 -0.11623 -0.20263 -0.15080 0.03138 20 1PZ -0.03179 0.07638 0.05049 -0.03392 -0.02276 21 6 C 1S 0.28201 -0.18687 -0.29074 0.12663 0.03955 22 1PX 0.16705 0.14965 -0.01811 -0.26163 0.01105 23 1PY -0.01303 0.01749 -0.19788 0.01179 -0.01223 24 1PZ 0.07696 0.07985 -0.01360 -0.13104 0.01566 25 7 C 1S -0.35976 0.28083 -0.16841 -0.24351 -0.08802 26 1PX -0.03080 -0.10636 0.06138 0.20047 -0.07002 27 1PY -0.00312 0.01006 -0.17416 -0.06890 -0.05485 28 1PZ -0.00225 -0.04936 0.01181 0.08768 0.04765 29 8 C 1S 0.35976 0.28081 -0.16842 0.24337 -0.08839 30 1PX 0.03079 -0.10637 0.06142 -0.20057 -0.06976 31 1PY -0.00312 -0.01001 0.17414 -0.06873 0.05495 32 1PZ 0.00225 -0.04936 0.01191 -0.08766 0.04784 33 9 H 1S -0.11676 -0.07307 -0.24977 -0.06685 0.00933 34 10 H 1S -0.13797 0.18818 0.05351 0.19398 -0.04007 35 11 H 1S 0.13798 0.18816 0.05352 -0.19403 -0.03980 36 12 H 1S 0.11676 -0.07307 -0.24977 0.06686 0.00923 37 13 H 1S -0.16439 0.13491 -0.18092 -0.15857 -0.06250 38 14 H 1S 0.16439 0.13490 -0.18092 0.15847 -0.06274 39 15 S 1S 0.00001 0.09467 -0.00690 0.00035 0.50452 40 1PX 0.00002 0.08002 0.00412 0.00006 0.06769 41 1PY -0.06989 0.00001 0.00002 -0.09151 0.00010 42 1PZ -0.00005 -0.07194 0.00406 -0.00009 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29 8 C 1S 1.13338 30 1PX 1.05871 31 1PY 1.13174 32 1PZ 1.08868 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 0.83413 38 14 H 1S 0.83412 39 15 S 1S 1.80223 40 1PX 0.81623 41 1PY 0.75530 42 1PZ 0.80757 43 1D 0 0.10743 44 1D+1 0.20240 45 1D-1 0.05506 46 1D+2 0.06770 47 1D-2 0.04646 48 16 O 1S 1.87480 49 1PX 1.66800 50 1PY 1.63597 51 1PZ 1.46493 52 17 O 1S 1.87418 53 1PX 1.51542 54 1PY 1.64421 55 1PZ 1.63886 56 18 H 1S 0.82429 57 19 H 1S 0.82430 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948772 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948726 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172198 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125491 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125509 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172184 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 4.412444 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412513 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844508 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849771 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849770 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844511 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 0.834132 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834123 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.660374 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643707 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672685 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824286 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 0.824296 Mulliken charges: 1 1 C 0.051228 2 C 0.051274 3 C -0.172198 4 C -0.125491 5 C -0.125509 6 C -0.172184 7 C -0.412444 8 C -0.412513 9 H 0.155492 10 H 0.150229 11 H 0.150230 12 H 0.155489 13 H 0.165868 14 H 0.165877 15 S 1.339626 16 O -0.643707 17 O -0.672685 18 H 0.175714 19 H 0.175704 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051228 2 C 0.051274 3 C -0.016705 4 C 0.024738 5 C 0.024721 6 C -0.016695 7 C -0.070872 8 C -0.070922 15 S 1.339626 16 O -0.643707 17 O -0.672685 APT charges: 1 1 C 0.051228 2 C 0.051274 3 C -0.172198 4 C -0.125491 5 C -0.125509 6 C -0.172184 7 C -0.412444 8 C -0.412513 9 H 0.155492 10 H 0.150229 11 H 0.150230 12 H 0.155489 13 H 0.165868 14 H 0.165877 15 S 1.339626 16 O -0.643707 17 O -0.672685 18 H 0.175714 19 H 0.175704 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051228 2 C 0.051274 3 C -0.016705 4 C 0.024738 5 C 0.024721 6 C -0.016695 7 C -0.070872 8 C -0.070922 15 S 1.339626 16 O -0.643707 17 O -0.672685 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2240 Y= 0.0014 Z= -1.9520 Tot= 3.7689 N-N= 3.377057002735D+02 E-N=-6.035106307517D+02 KE=-3.434110734187D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179080 -0.911259 2 O -1.109511 -1.101038 3 O -1.091815 -0.871283 4 O -1.031666 -1.024887 5 O -0.997344 -1.002867 6 O -0.910153 -0.910246 7 O -0.858953 -0.859468 8 O -0.782180 -0.777058 9 O -0.736726 -0.735606 10 O -0.731238 -0.607834 11 O -0.640872 -0.624419 12 O -0.619893 -0.575841 13 O -0.601205 -0.606881 14 O -0.554923 -0.472041 15 O -0.552544 -0.403000 16 O -0.541590 -0.426890 17 O -0.537181 -0.519990 18 O -0.532711 -0.426670 19 O -0.521910 -0.533806 20 O -0.512242 -0.481295 21 O -0.481928 -0.442149 22 O -0.466785 -0.448288 23 O -0.443615 -0.438854 24 O -0.435119 -0.269255 25 O -0.431642 -0.268672 26 O -0.415202 -0.381883 27 O -0.398929 -0.404908 28 O -0.329458 -0.294337 29 O -0.329416 -0.349829 30 V -0.054826 -0.293593 31 V -0.015575 -0.176699 32 V 0.016263 -0.263498 33 V 0.027773 -0.230676 34 V 0.046689 -0.097487 35 V 0.082046 -0.238587 36 V 0.102073 -0.037275 37 V 0.130755 -0.214246 38 V 0.134055 -0.206944 39 V 0.148536 -0.229283 40 V 0.159644 -0.195991 41 V 0.169945 -0.217902 42 V 0.175808 -0.197584 43 V 0.183566 -0.207581 44 V 0.196628 -0.235361 45 V 0.197515 -0.222730 46 V 0.201929 -0.240590 47 V 0.204239 -0.244122 48 V 0.208176 -0.268427 49 V 0.213878 -0.230316 50 V 0.215096 -0.230323 51 V 0.215312 -0.232397 52 V 0.220601 -0.225049 53 V 0.289596 -0.077284 54 V 0.293019 -0.123736 55 V 0.301280 -0.085667 56 V 0.302204 -0.106752 57 V 0.337490 -0.036262 Total kinetic energy from orbitals=-3.434110734187D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 130.998 -0.011 83.303 27.334 -0.003 56.612 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 -0.000065709 0.000053424 -0.000027471 2 6 -0.000069787 -0.000056724 -0.000030030 3 6 0.000025525 -0.000002214 0.000020868 4 6 -0.000013034 -0.000028329 -0.000004781 5 6 -0.000013580 0.000028355 -0.000005275 6 6 0.000025963 0.000002040 0.000021626 7 6 0.000107473 0.000003608 -0.000037698 8 6 0.000113201 -0.000002784 -0.000039009 9 1 0.000000388 -0.000000670 -0.000000597 10 1 0.000000679 -0.000000305 -0.000000473 11 1 0.000001030 0.000000543 -0.000000306 12 1 0.000000257 0.000000416 -0.000000505 13 1 -0.000004374 -0.000002801 0.000004432 14 1 -0.000003313 0.000002413 0.000003723 15 16 -0.000077265 -0.000000100 0.000053725 16 8 0.000006529 0.000002387 0.000008057 17 8 -0.000010606 0.000001064 0.000001128 18 1 -0.000011261 0.000003847 0.000016392 19 1 -0.000012115 -0.000004170 0.000016195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113201 RMS 0.000032035 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063431 RMS 0.000013083 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 --- -0.04077 0.00608 0.00666 0.00730 0.00844 Eigenvalues --- 0.00851 0.01084 0.01490 0.01653 0.01700 Eigenvalues --- 0.01805 0.01997 0.02110 0.02234 0.02322 Eigenvalues --- 0.02565 0.02862 0.03017 0.03281 0.03588 Eigenvalues --- 0.03692 0.04564 0.06615 0.07903 0.10307 Eigenvalues --- 0.10510 0.10922 0.11043 0.11050 0.11628 Eigenvalues --- 0.14792 0.14917 0.15920 0.22739 0.23392 Eigenvalues --- 0.25951 0.26188 0.26917 0.27074 0.27523 Eigenvalues --- 0.27988 0.30575 0.35692 0.38930 0.42779 Eigenvalues --- 0.49753 0.52284 0.55788 0.59534 0.63734 Eigenvalues --- 0.70389 Eigenvectors required to have negative eigenvalues: R14 R17 D21 D11 D24 1 -0.52904 -0.52902 0.29159 -0.29157 0.24289 D14 R22 R21 A29 R5 1 -0.24288 -0.11474 -0.11472 0.10803 0.09853 RFO step: Lambda0=2.455074526D-07 Lambda=-8.11551722D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026469 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75880 0.00004 0.00000 -0.00010 -0.00010 2.75870 R2 2.75395 0.00002 0.00000 -0.00004 -0.00004 2.75391 R3 2.59692 -0.00006 0.00000 0.00011 0.00011 2.59703 R4 2.75394 0.00002 0.00000 -0.00003 -0.00003 2.75391 R5 2.59696 -0.00006 0.00000 0.00007 0.00007 2.59703 R6 2.56039 -0.00001 0.00000 0.00002 0.00002 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73631 0.00002 0.00000 -0.00002 -0.00002 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56039 -0.00001 0.00000 0.00002 0.00002 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 2.04846 0.00000 0.00000 0.00001 0.00001 2.04847 R14 4.47626 0.00005 0.00000 -0.00142 -0.00142 4.47483 R15 2.05202 0.00000 0.00000 0.00002 0.00002 2.05203 R16 2.04846 0.00000 0.00000 0.00001 0.00001 2.04847 R17 4.47566 0.00005 0.00000 -0.00083 -0.00083 4.47484 R18 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R19 2.69078 0.00001 0.00000 0.00007 0.00007 2.69085 R20 2.69416 0.00001 0.00000 0.00005 0.00005 2.69421 R21 4.68564 0.00000 0.00000 -0.00037 -0.00037 4.68526 R22 4.68574 0.00000 0.00000 -0.00048 -0.00048 4.68526 A1 2.05907 0.00000 0.00000 0.00003 0.00003 2.05910 A2 2.09127 0.00000 0.00000 -0.00012 -0.00012 2.09115 A3 2.11847 0.00000 0.00000 0.00005 0.00005 2.11851 A4 2.05908 0.00000 0.00000 0.00002 0.00002 2.05910 A5 2.09125 0.00000 0.00000 -0.00010 -0.00010 2.09115 A6 2.11848 0.00000 0.00000 0.00004 0.00004 2.11851 A7 2.11906 0.00000 0.00000 -0.00002 -0.00002 2.11904 A8 2.04451 0.00000 0.00000 0.00002 0.00002 2.04453 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00001 0.00000 0.00000 0.00000 2.10477 A11 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A12 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A13 2.10477 0.00001 0.00000 0.00000 0.00000 2.10477 A14 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A15 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A16 2.11907 0.00000 0.00000 -0.00002 -0.00002 2.11904 A17 2.04451 0.00000 0.00000 0.00002 0.00002 2.04453 A18 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.11527 0.00000 0.00000 -0.00007 -0.00007 2.11521 A20 1.59407 0.00001 0.00000 0.00033 0.00033 1.59440 A21 2.16693 0.00001 0.00000 -0.00004 -0.00004 2.16689 A22 1.97824 -0.00001 0.00000 -0.00036 -0.00036 1.97788 A23 1.95095 -0.00001 0.00000 -0.00004 -0.00004 1.95092 A24 2.11526 0.00000 0.00000 -0.00006 -0.00006 2.11521 A25 1.59418 0.00001 0.00000 0.00023 0.00023 1.59440 A26 2.16689 0.00001 0.00000 0.00000 0.00000 2.16689 A27 1.97806 -0.00001 0.00000 -0.00018 -0.00018 1.97789 A28 1.95095 -0.00001 0.00000 -0.00003 -0.00003 1.95092 A29 1.27877 -0.00002 0.00000 0.00023 0.00023 1.27900 A30 1.98275 0.00000 0.00000 -0.00034 -0.00034 1.98241 A31 1.86898 0.00001 0.00000 0.00042 0.00042 1.86941 A32 1.18636 -0.00001 0.00000 0.00026 0.00026 1.18662 A33 1.98253 0.00000 0.00000 -0.00011 -0.00011 1.98242 A34 1.86897 0.00001 0.00000 0.00044 0.00044 1.86941 A35 1.18639 -0.00001 0.00000 0.00023 0.00023 1.18662 A36 2.24452 0.00000 0.00000 -0.00033 -0.00033 2.24419 A37 2.43131 0.00000 0.00000 -0.00006 -0.00006 2.43125 A38 2.43152 0.00000 0.00000 -0.00027 -0.00027 2.43125 A39 1.47323 0.00001 0.00000 0.00043 0.00043 1.47366 A40 1.47325 0.00001 0.00000 0.00041 0.00041 1.47366 A41 0.91221 0.00000 0.00000 0.00022 0.00022 0.91243 D1 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D2 2.96276 0.00000 0.00000 -0.00031 -0.00031 2.96244 D3 -2.96269 0.00000 0.00000 0.00025 0.00025 -2.96244 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 0.02529 0.00000 0.00000 0.00005 0.00005 0.02534 D6 -3.13343 0.00000 0.00000 0.00003 0.00003 -3.13341 D7 2.98510 0.00000 0.00000 -0.00027 -0.00027 2.98483 D8 -0.17363 0.00000 0.00000 -0.00029 -0.00029 -0.17392 D9 2.86203 0.00000 0.00000 -0.00046 -0.00046 2.86157 D10 0.79345 0.00000 0.00000 -0.00023 -0.00023 0.79322 D11 -0.64195 0.00002 0.00000 -0.00096 -0.00096 -0.64290 D12 -0.09448 0.00000 0.00000 -0.00015 -0.00015 -0.09463 D13 -2.16305 0.00000 0.00000 0.00008 0.00008 -2.16298 D14 2.68473 0.00002 0.00000 -0.00065 -0.00065 2.68408 D15 -0.02536 0.00000 0.00000 0.00001 0.00001 -0.02534 D16 3.13337 0.00000 0.00000 0.00004 0.00004 3.13341 D17 -2.98513 0.00000 0.00000 0.00030 0.00030 -2.98483 D18 0.17359 0.00000 0.00000 0.00033 0.00033 0.17392 D19 -2.86204 0.00000 0.00000 0.00047 0.00047 -2.86157 D20 -0.79361 0.00000 0.00000 0.00039 0.00039 -0.79322 D21 0.64213 -0.00002 0.00000 0.00078 0.00078 0.64290 D22 0.09444 0.00000 0.00000 0.00019 0.00019 0.09463 D23 2.16287 0.00000 0.00000 0.00011 0.00011 2.16298 D24 -2.68458 -0.00002 0.00000 0.00050 0.00050 -2.68408 D25 0.02598 0.00000 0.00000 0.00002 0.00002 0.02600 D26 -3.12070 0.00000 0.00000 0.00002 0.00002 -3.12068 D27 -3.13347 0.00000 0.00000 -0.00001 -0.00001 -3.13348 D28 0.00302 0.00000 0.00000 -0.00001 -0.00001 0.00302 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D30 3.13670 0.00000 0.00000 -0.00001 -0.00001 3.13670 D31 -3.13668 0.00000 0.00000 -0.00002 -0.00002 -3.13670 D32 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D33 -0.02598 0.00000 0.00000 -0.00002 -0.00002 -0.02600 D34 3.13348 0.00000 0.00000 0.00000 0.00000 3.13349 D35 3.12071 0.00000 0.00000 -0.00003 -0.00003 3.12068 D36 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D37 -0.87991 0.00001 0.00000 0.00018 0.00018 -0.87973 D38 1.02156 0.00000 0.00000 0.00020 0.00020 1.02176 D39 -2.68128 0.00001 0.00000 -0.00024 -0.00024 -2.68152 D40 -1.34696 0.00001 0.00000 0.00016 0.00016 -1.34680 D41 -3.06253 0.00000 0.00000 0.00020 0.00020 -3.06233 D42 -1.16106 0.00000 0.00000 0.00021 0.00021 -1.16084 D43 1.41930 0.00000 0.00000 -0.00023 -0.00023 1.41907 D44 2.75361 0.00000 0.00000 0.00018 0.00018 2.75379 D45 0.87992 -0.00001 0.00000 -0.00019 -0.00019 0.87973 D46 -1.02184 0.00000 0.00000 0.00008 0.00008 -1.02175 D47 2.68130 -0.00001 0.00000 0.00021 0.00021 2.68152 D48 1.34694 -0.00001 0.00000 -0.00015 -0.00015 1.34680 D49 3.06252 -0.00001 0.00000 -0.00019 -0.00019 3.06233 D50 1.16076 0.00000 0.00000 0.00008 0.00008 1.16085 D51 -1.41928 0.00000 0.00000 0.00021 0.00021 -1.41907 D52 -2.75364 0.00000 0.00000 -0.00015 -0.00015 -2.75379 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001241 0.001800 YES RMS Displacement 0.000265 0.001200 YES Predicted change in Energy= 8.217688D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3742 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = -0.0001 ! ! 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) 2.3687 -DE/DX = 0.0 ! ! R15 R(7,19) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,14) 1.084 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3684 -DE/DX = 0.0001 ! ! R18 R(8,18) 1.0859 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4257 -DE/DX = 0.0 ! ! R21 R(15,18) 2.4795 -DE/DX = 0.0 ! ! R22 R(15,19) 2.4796 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9758 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8209 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3793 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9763 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8198 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3797 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4134 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1417 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4374 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5944 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6239 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7811 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5944 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7811 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.624 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4135 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1415 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4375 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.1962 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3335 -DE/DX = 0.0 ! ! A21 A(1,7,19) 124.1562 -DE/DX = 0.0 ! ! A22 A(13,7,15) 113.3451 -DE/DX = 0.0 ! ! A23 A(13,7,19) 111.7813 -DE/DX = 0.0 ! ! A24 A(2,8,14) 121.1957 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3397 -DE/DX = 0.0 ! ! A26 A(2,8,18) 124.1537 -DE/DX = 0.0 ! ! A27 A(14,8,15) 113.3345 -DE/DX = 0.0 ! ! A28 A(14,8,18) 111.7811 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.2681 -DE/DX = 0.0 ! ! A30 A(7,15,16) 113.6035 -DE/DX = 0.0 ! ! A31 A(7,15,17) 107.0849 -DE/DX = 0.0 ! ! A32 A(7,15,18) 67.9732 -DE/DX = 0.0 ! ! A33 A(8,15,16) 113.5904 -DE/DX = 0.0 ! ! A34 A(8,15,17) 107.084 -DE/DX = 0.0 ! ! A35 A(8,15,19) 67.9754 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.6015 -DE/DX = 0.0 ! ! A37 A(16,15,18) 139.3038 -DE/DX = 0.0 ! ! A38 A(16,15,19) 139.3157 -DE/DX = 0.0 ! ! A39 A(17,15,18) 84.4096 -DE/DX = 0.0 ! ! A40 A(17,15,19) 84.4107 -DE/DX = 0.0 ! ! A41 A(18,15,19) 52.2657 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0025 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.7534 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.7498 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0011 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4493 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.5324 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.0335 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -9.9482 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 163.9822 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 45.4614 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -36.7808 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -5.4131 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -123.9338 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 153.8239 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.4528 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.5288 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.0354 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 9.9461 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -163.9827 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -45.4707 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 36.7912 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 5.4112 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 123.9231 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -153.8149 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.4888 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.803 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.5349 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.1733 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0007 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.7199 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.7184 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0007 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4886 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.5353 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 178.8033 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.1729 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -50.4154 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 58.5308 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -153.6258 -DE/DX = 0.0 ! ! D40 D(1,7,15,18) -77.1751 -DE/DX = 0.0 ! ! D41 D(13,7,15,8) -175.4699 -DE/DX = 0.0 ! ! D42 D(13,7,15,16) -66.5236 -DE/DX = 0.0 ! ! D43 D(13,7,15,17) 81.3198 -DE/DX = 0.0 ! ! D44 D(13,7,15,18) 157.7704 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) 50.4159 -DE/DX = 0.0 ! ! D46 D(2,8,15,16) -58.547 -DE/DX = 0.0 ! ! D47 D(2,8,15,17) 153.6274 -DE/DX = 0.0 ! ! D48 D(2,8,15,19) 77.1742 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 175.4697 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) 66.5067 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -81.3188 -DE/DX = 0.0 ! ! D52 D(14,8,15,19) -157.7721 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656097 0.730193 -0.645082 2 6 0 0.655960 -0.729702 -0.645480 3 6 0 1.801478 -1.413609 -0.059096 4 6 0 2.852696 -0.724264 0.446377 5 6 0 2.852853 0.723730 0.446742 6 6 0 1.801779 1.413557 -0.058370 7 6 0 -0.484832 1.413788 -0.990762 8 6 0 -0.485119 -1.412880 -0.991563 9 1 0 1.783622 -2.503355 -0.059522 10 1 0 3.719363 -1.232291 0.868137 11 1 0 3.719635 1.231355 0.868747 12 1 0 1.784162 2.503307 -0.058253 13 1 0 -0.600987 2.466188 -0.758356 14 1 0 -0.601485 -2.465388 -0.759742 15 16 0 -1.810848 -0.000062 0.370711 16 8 0 -1.422092 -0.000804 1.740513 17 8 0 -3.125550 0.000163 -0.180787 18 1 0 -1.177588 -1.091415 -1.763770 19 1 0 -1.177488 1.092847 -1.763007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459895 0.000000 3 C 2.500233 1.457322 0.000000 4 C 2.851627 2.453127 1.354902 0.000000 5 C 2.453132 2.851623 2.435052 1.447994 0.000000 6 C 1.457328 2.500232 2.827166 2.435051 1.354901 7 C 1.374233 2.452585 3.753583 4.216127 3.699019 8 C 2.452587 1.374251 2.469417 3.699037 4.216145 9 H 3.474194 2.181929 1.089892 2.136356 3.437097 10 H 3.940149 3.453704 2.137971 1.089534 2.180466 11 H 3.453709 3.940144 3.396477 2.180464 1.089533 12 H 2.181933 3.474194 3.916954 3.437096 2.136355 13 H 2.146339 3.436040 4.616668 4.853688 4.051843 14 H 3.436044 2.146353 2.715028 4.051864 4.853713 15 S 2.766031 2.765892 3.902787 4.720046 4.720144 16 O 3.247197 3.246930 3.952975 4.524599 4.524815 17 O 3.879351 3.879235 5.127296 6.054548 6.054638 18 H 2.816402 2.177913 3.447399 4.611154 4.942223 19 H 2.177914 2.816395 4.249691 4.942232 4.611170 6 7 8 9 10 6 C 0.000000 7 C 2.469402 0.000000 8 C 3.753598 2.826668 0.000000 9 H 3.916954 4.621374 2.684217 0.000000 10 H 3.396477 5.304007 4.600953 2.494644 0.000000 11 H 2.137970 4.600935 5.304026 4.307887 2.463646 12 H 1.089892 2.684205 4.621388 5.006662 4.307887 13 H 2.715013 1.083997 3.887799 5.556176 5.915205 14 H 4.616689 3.887799 1.084000 2.486058 4.779147 15 S 3.903012 2.368734 2.368418 4.401340 5.687623 16 O 3.953447 3.215492 3.214983 4.447414 5.358373 17 O 5.127498 3.102867 3.102567 5.512012 7.033635 18 H 4.249694 2.711733 1.085890 3.696864 5.561197 19 H 3.447416 1.085881 2.711673 4.960111 6.025640 11 12 13 14 15 11 H 0.000000 12 H 2.494644 0.000000 13 H 4.779127 2.486053 0.000000 14 H 5.915231 5.556197 4.931576 0.000000 15 S 5.687765 4.401700 2.970008 2.969565 0.000000 16 O 5.358689 4.448168 3.606190 3.605391 1.423899 17 O 7.033769 5.512351 3.576071 3.575617 1.425690 18 H 6.025629 4.960119 3.741639 1.796599 2.479532 19 H 5.561216 3.696884 1.796592 3.741571 2.479586 16 17 18 19 16 O 0.000000 17 O 2.567716 0.000000 18 H 3.678208 2.737140 0.000000 19 H 3.678390 2.737211 2.184262 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 0.656097 0.730193 -0.645082 2 6 0 0.655960 -0.729702 -0.645480 3 6 0 1.801478 -1.413609 -0.059096 4 6 0 2.852696 -0.724264 0.446377 5 6 0 2.852853 0.723730 0.446742 6 6 0 1.801779 1.413557 -0.058370 7 6 0 -0.484832 1.413788 -0.990762 8 6 0 -0.485119 -1.412880 -0.991563 9 1 0 1.783622 -2.503355 -0.059522 10 1 0 3.719363 -1.232291 0.868137 11 1 0 3.719635 1.231355 0.868747 12 1 0 1.784162 2.503307 -0.058253 13 1 0 -0.600987 2.466188 -0.758356 14 1 0 -0.601485 -2.465388 -0.759742 15 16 0 -1.810848 -0.000062 0.370711 16 8 0 -1.422092 -0.000804 1.740513 17 8 0 -3.125550 0.000163 -0.180787 18 1 0 -1.177588 -1.091415 -1.763770 19 1 0 -1.177488 1.092847 -1.763007 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0048422 0.7010943 0.6546413 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RPM6|ZDO|C8H8O2S1|BT1215|05-Mar-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint inte gral=grid=ultrafine pop=full||Title Card Required||0,1|C,0.656097,0.73 0193,-0.645082|C,0.65596,-0.729702,-0.64548|C,1.801478,-1.413609,-0.05 9096|C,2.852696,-0.724264,0.446377|C,2.852853,0.72373,0.446742|C,1.801 779,1.413557,-0.05837|C,-0.484832,1.413788,-0.990762|C,-0.485119,-1.41 288,-0.991563|H,1.783622,-2.503355,-0.059522|H,3.719363,-1.232291,0.86 8137|H,3.719635,1.231355,0.868747|H,1.784162,2.503307,-0.058253|H,-0.6 00987,2.466188,-0.758356|H,-0.601485,-2.465388,-0.759742|S,-1.810848,- 0.000062,0.370711|O,-1.422092,-0.000804,1.740513|O,-3.12555,0.000163,- 0.180787|H,-1.177588,-1.091415,-1.76377|H,-1.177488,1.092847,-1.763007 ||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=2.974e-009|RMSF =3.204e-005|Dipole=1.2684171,0.0005409,-0.7679844|Polar=0.,0.,0.,0.,0. ,0.|PG=C01 [X(C8H8O2S1)]||@ HOW IS IT THAT THE SKY FEEDS THE STARS? -- LUCRETIUS Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 17:50:56 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene TS PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.656097,0.730193,-0.645082 C,0,0.65596,-0.729702,-0.64548 C,0,1.801478,-1.413609,-0.059096 C,0,2.852696,-0.724264,0.446377 C,0,2.852853,0.72373,0.446742 C,0,1.801779,1.413557,-0.05837 C,0,-0.484832,1.413788,-0.990762 C,0,-0.485119,-1.41288,-0.991563 H,0,1.783622,-2.503355,-0.059522 H,0,3.719363,-1.232291,0.868137 H,0,3.719635,1.231355,0.868747 H,0,1.784162,2.503307,-0.058253 H,0,-0.600987,2.466188,-0.758356 H,0,-0.601485,-2.465388,-0.759742 S,0,-1.810848,-0.000062,0.370711 O,0,-1.422092,-0.000804,1.740513 O,0,-3.12555,0.000163,-0.180787 H,0,-1.177588,-1.091415,-1.76377 H,0,-1.177488,1.092847,-1.763007 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3742 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) 2.3687 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.084 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3684 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.0859 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4239 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4257 calculate D2E/DX2 analytically ! ! R21 R(15,18) 2.4795 calculate D2E/DX2 analytically ! ! R22 R(15,19) 2.4796 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9758 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8209 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3793 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9763 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8198 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3797 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4134 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1417 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4374 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5944 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6239 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7811 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5944 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7811 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.624 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4135 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1415 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4375 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 121.1962 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3335 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 124.1562 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 113.3451 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 111.7813 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 121.1957 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 91.3397 calculate D2E/DX2 analytically ! ! A26 A(2,8,18) 124.1537 calculate D2E/DX2 analytically ! ! A27 A(14,8,15) 113.3345 calculate D2E/DX2 analytically ! ! A28 A(14,8,18) 111.7811 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 73.2681 calculate D2E/DX2 analytically ! ! A30 A(7,15,16) 113.6035 calculate D2E/DX2 analytically ! ! A31 A(7,15,17) 107.0849 calculate D2E/DX2 analytically ! ! A32 A(7,15,18) 67.9732 calculate D2E/DX2 analytically ! ! A33 A(8,15,16) 113.5904 calculate D2E/DX2 analytically ! ! A34 A(8,15,17) 107.084 calculate D2E/DX2 analytically ! ! A35 A(8,15,19) 67.9754 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 128.6015 calculate D2E/DX2 analytically ! ! A37 A(16,15,18) 139.3038 calculate D2E/DX2 analytically ! ! A38 A(16,15,19) 139.3157 calculate D2E/DX2 analytically ! ! A39 A(17,15,18) 84.4096 calculate D2E/DX2 analytically ! ! A40 A(17,15,19) 84.4107 calculate D2E/DX2 analytically ! ! A41 A(18,15,19) 52.2657 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0025 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.7534 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.7498 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0011 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.4493 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.5324 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 171.0335 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -9.9482 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 163.9822 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 45.4614 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -36.7808 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -5.4131 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) -123.9338 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 153.8239 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -1.4528 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.5288 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -171.0354 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 9.9461 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -163.9827 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) -45.4707 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 36.7912 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 5.4112 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) 123.9231 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -153.8149 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.4888 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -178.803 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.5349 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.1733 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0007 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.7199 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.7184 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0007 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.4886 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.5353 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 178.8033 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.1729 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) -50.4154 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 58.5308 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -153.6258 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,18) -77.1751 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,8) -175.4699 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,16) -66.5236 calculate D2E/DX2 analytically ! ! D43 D(13,7,15,17) 81.3198 calculate D2E/DX2 analytically ! ! D44 D(13,7,15,18) 157.7704 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) 50.4159 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,16) -58.547 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,17) 153.6274 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,19) 77.1742 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 175.4697 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) 66.5067 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -81.3188 calculate D2E/DX2 analytically ! ! D52 D(14,8,15,19) -157.7721 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 0.656097 0.730193 -0.645082 2 6 0 0.655960 -0.729702 -0.645480 3 6 0 1.801478 -1.413609 -0.059096 4 6 0 2.852696 -0.724264 0.446377 5 6 0 2.852853 0.723730 0.446742 6 6 0 1.801779 1.413557 -0.058370 7 6 0 -0.484832 1.413788 -0.990762 8 6 0 -0.485119 -1.412880 -0.991563 9 1 0 1.783622 -2.503355 -0.059522 10 1 0 3.719363 -1.232291 0.868137 11 1 0 3.719635 1.231355 0.868747 12 1 0 1.784162 2.503307 -0.058253 13 1 0 -0.600987 2.466188 -0.758356 14 1 0 -0.601485 -2.465388 -0.759742 15 16 0 -1.810848 -0.000062 0.370711 16 8 0 -1.422092 -0.000804 1.740513 17 8 0 -3.125550 0.000163 -0.180787 18 1 0 -1.177588 -1.091415 -1.763770 19 1 0 -1.177488 1.092847 -1.763007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459895 0.000000 3 C 2.500233 1.457322 0.000000 4 C 2.851627 2.453127 1.354902 0.000000 5 C 2.453132 2.851623 2.435052 1.447994 0.000000 6 C 1.457328 2.500232 2.827166 2.435051 1.354901 7 C 1.374233 2.452585 3.753583 4.216127 3.699019 8 C 2.452587 1.374251 2.469417 3.699037 4.216145 9 H 3.474194 2.181929 1.089892 2.136356 3.437097 10 H 3.940149 3.453704 2.137971 1.089534 2.180466 11 H 3.453709 3.940144 3.396477 2.180464 1.089533 12 H 2.181933 3.474194 3.916954 3.437096 2.136355 13 H 2.146339 3.436040 4.616668 4.853688 4.051843 14 H 3.436044 2.146353 2.715028 4.051864 4.853713 15 S 2.766031 2.765892 3.902787 4.720046 4.720144 16 O 3.247197 3.246930 3.952975 4.524599 4.524815 17 O 3.879351 3.879235 5.127296 6.054548 6.054638 18 H 2.816402 2.177913 3.447399 4.611154 4.942223 19 H 2.177914 2.816395 4.249691 4.942232 4.611170 6 7 8 9 10 6 C 0.000000 7 C 2.469402 0.000000 8 C 3.753598 2.826668 0.000000 9 H 3.916954 4.621374 2.684217 0.000000 10 H 3.396477 5.304007 4.600953 2.494644 0.000000 11 H 2.137970 4.600935 5.304026 4.307887 2.463646 12 H 1.089892 2.684205 4.621388 5.006662 4.307887 13 H 2.715013 1.083997 3.887799 5.556176 5.915205 14 H 4.616689 3.887799 1.084000 2.486058 4.779147 15 S 3.903012 2.368734 2.368418 4.401340 5.687623 16 O 3.953447 3.215492 3.214983 4.447414 5.358373 17 O 5.127498 3.102867 3.102567 5.512012 7.033635 18 H 4.249694 2.711733 1.085890 3.696864 5.561197 19 H 3.447416 1.085881 2.711673 4.960111 6.025640 11 12 13 14 15 11 H 0.000000 12 H 2.494644 0.000000 13 H 4.779127 2.486053 0.000000 14 H 5.915231 5.556197 4.931576 0.000000 15 S 5.687765 4.401700 2.970008 2.969565 0.000000 16 O 5.358689 4.448168 3.606190 3.605391 1.423899 17 O 7.033769 5.512351 3.576071 3.575617 1.425690 18 H 6.025629 4.960119 3.741639 1.796599 2.479532 19 H 5.561216 3.696884 1.796592 3.741571 2.479586 16 17 18 19 16 O 0.000000 17 O 2.567716 0.000000 18 H 3.678208 2.737140 0.000000 19 H 3.678390 2.737211 2.184262 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 0.656097 0.730193 -0.645082 2 6 0 0.655960 -0.729702 -0.645480 3 6 0 1.801478 -1.413609 -0.059096 4 6 0 2.852696 -0.724264 0.446377 5 6 0 2.852853 0.723730 0.446742 6 6 0 1.801779 1.413557 -0.058370 7 6 0 -0.484832 1.413788 -0.990762 8 6 0 -0.485119 -1.412880 -0.991563 9 1 0 1.783622 -2.503355 -0.059522 10 1 0 3.719363 -1.232291 0.868137 11 1 0 3.719635 1.231355 0.868747 12 1 0 1.784162 2.503307 -0.058253 13 1 0 -0.600987 2.466188 -0.758356 14 1 0 -0.601485 -2.465388 -0.759742 15 16 0 -1.810848 -0.000062 0.370711 16 8 0 -1.422092 -0.000804 1.740513 17 8 0 -3.125550 0.000163 -0.180787 18 1 0 -1.177588 -1.091415 -1.763770 19 1 0 -1.177488 1.092847 -1.763007 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0048422 0.7010943 0.6546413 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.239843685339 1.379864591914 -1.219028613892 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 1.239584629555 -1.378937140840 -1.219780724893 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 3.404299853344 -2.671334199341 -0.111675556187 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 5.390814056414 -1.368661055856 0.843529981381 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 5.391110905389 1.367651046188 0.844219731419 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 3.404868977157 2.671235272831 -0.110303615015 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 -0.916199585261 2.671672055348 -1.872269143508 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 -0.916742252853 -2.669956333211 -1.873782814141 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 3.370556781616 -4.730655691751 -0.112480579520 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 7.028577277995 -2.328693050913 1.640540875187 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 7.029091559087 2.326923177436 1.641693608128 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 3.371577793773 4.730564328114 -0.110082517057 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 -1.135700606505 4.660419850590 -1.433085451869 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 -1.136642241765 -4.658908192865 -1.435704612289 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 -3.422006831239 -0.000117089304 0.700541963810 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 -2.687364458806 -0.001519309581 3.289092600089 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 -5.906433557571 0.000308246139 -0.341638219024 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 -2.225318982407 -2.062475444443 -3.333042562038 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 -2.225129765462 2.065181538015 -3.331600700999 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 337.7057002735 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400165567277E-02 A.U. after 2 cycles NFock= 1 Conv=0.46D-09 -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=5.73D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.37D-02 Max=1.00D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.77D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.92D-03 Max=8.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.83D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.08D-04 Max=8.98D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.80D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.87D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.31D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=3.12D-08 Max=3.37D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.40D-09 Max=4.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.95 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 -- -1.17908 -1.10951 -1.09181 -1.03167 -0.99734 Alpha occ. eigenvalues -- -0.91015 -0.85895 -0.78218 -0.73673 -0.73124 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60121 -0.55492 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53271 -0.52191 -0.51224 Alpha occ. eigenvalues -- -0.48193 -0.46679 -0.44361 -0.43512 -0.43164 Alpha occ. eigenvalues -- -0.41520 -0.39893 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05483 -0.01557 0.01626 0.02777 0.04669 Alpha virt. eigenvalues -- 0.08205 0.10207 0.13075 0.13406 0.14854 Alpha virt. eigenvalues -- 0.15964 0.16995 0.17581 0.18357 0.19663 Alpha virt. eigenvalues -- 0.19751 0.20193 0.20424 0.20818 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21531 0.22060 0.28960 0.29302 Alpha virt. eigenvalues -- 0.30128 0.30220 0.33749 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17908 -1.10951 -1.09181 -1.03167 -0.99734 1 1 C 1S 0.06060 0.41302 -0.05952 -0.25035 -0.30075 2 1PX -0.02540 0.02948 -0.00341 0.18553 -0.00029 3 1PY -0.01003 -0.06033 0.00579 0.02702 -0.20439 4 1PZ 0.00348 0.03331 0.00418 0.06588 -0.01901 5 2 C 1S 0.06062 0.41302 -0.05950 -0.25035 0.30075 6 1PX -0.02541 0.02949 -0.00342 0.18553 0.00025 7 1PY 0.01002 0.06031 -0.00580 -0.02710 -0.20440 8 1PZ 0.00349 0.03335 0.00418 0.06586 0.01890 9 3 C 1S 0.01805 0.32678 -0.04888 0.17459 0.38233 10 1PX -0.00964 -0.01724 -0.00022 0.15222 -0.03734 11 1PY 0.00712 0.11651 -0.01660 0.06350 0.00332 12 1PZ -0.00276 -0.00811 0.00171 0.06947 -0.01756 13 4 C 1S 0.00847 0.29624 -0.04768 0.38776 0.17280 14 1PX -0.00569 -0.09897 0.01413 -0.03794 -0.07634 15 1PY 0.00161 0.04480 -0.00721 0.06444 -0.11988 16 1PZ -0.00227 -0.04783 0.00736 -0.01978 -0.03670 17 5 C 1S 0.00847 0.29624 -0.04769 0.38776 -0.17279 18 1PX -0.00569 -0.09898 0.01413 -0.03796 0.07631 19 1PY -0.00161 -0.04476 0.00720 -0.06443 -0.11992 20 1PZ -0.00227 -0.04785 0.00737 -0.01981 0.03664 21 6 C 1S 0.01804 0.32678 -0.04889 0.17458 -0.38233 22 1PX -0.00964 -0.01726 -0.00021 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0.01749 -0.19788 0.01179 -0.01223 24 1PZ 0.07696 0.07985 -0.01360 -0.13104 0.01566 25 7 C 1S -0.35976 0.28083 -0.16841 -0.24351 -0.08802 26 1PX -0.03080 -0.10636 0.06138 0.20047 -0.07002 27 1PY -0.00312 0.01006 -0.17416 -0.06890 -0.05485 28 1PZ -0.00225 -0.04936 0.01181 0.08768 0.04765 29 8 C 1S 0.35976 0.28081 -0.16842 0.24337 -0.08839 30 1PX 0.03079 -0.10637 0.06142 -0.20057 -0.06976 31 1PY -0.00312 -0.01001 0.17414 -0.06873 0.05495 32 1PZ 0.00225 -0.04936 0.01191 -0.08766 0.04784 33 9 H 1S -0.11676 -0.07307 -0.24977 -0.06685 0.00933 34 10 H 1S -0.13797 0.18818 0.05351 0.19398 -0.04007 35 11 H 1S 0.13798 0.18816 0.05352 -0.19403 -0.03980 36 12 H 1S 0.11676 -0.07307 -0.24977 0.06686 0.00923 37 13 H 1S -0.16439 0.13491 -0.18092 -0.15857 -0.06250 38 14 H 1S 0.16439 0.13490 -0.18092 0.15847 -0.06274 39 15 S 1S 0.00001 0.09467 -0.00690 0.00035 0.50452 40 1PX 0.00002 0.08002 0.00412 0.00006 0.06769 41 1PY -0.06989 0.00001 0.00002 -0.09151 0.00010 42 1PZ -0.00005 -0.07194 0.00406 -0.00009 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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 0.824296 Mulliken charges: 1 1 C 0.051228 2 C 0.051274 3 C -0.172198 4 C -0.125491 5 C -0.125509 6 C -0.172184 7 C -0.412444 8 C -0.412513 9 H 0.155492 10 H 0.150229 11 H 0.150230 12 H 0.155489 13 H 0.165868 14 H 0.165877 15 S 1.339626 16 O -0.643707 17 O -0.672685 18 H 0.175714 19 H 0.175704 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051228 2 C 0.051274 3 C -0.016705 4 C 0.024738 5 C 0.024721 6 C -0.016695 7 C -0.070872 8 C -0.070922 15 S 1.339626 16 O -0.643707 17 O -0.672685 APT charges: 1 1 C -0.081632 2 C -0.081569 3 C -0.166653 4 C -0.161428 5 C -0.161463 6 C -0.166615 7 C -0.265314 8 C -0.265489 9 H 0.179005 10 H 0.190456 11 H 0.190455 12 H 0.179009 13 H 0.220331 14 H 0.220345 15 S 1.670912 16 O -0.792085 17 O -0.955126 18 H 0.123414 19 H 0.123384 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081632 2 C -0.081569 3 C 0.012352 4 C 0.029028 5 C 0.028992 6 C 0.012394 7 C 0.078401 8 C 0.078270 15 S 1.670912 16 O -0.792085 17 O -0.955126 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2240 Y= 0.0014 Z= -1.9520 Tot= 3.7689 N-N= 3.377057002735D+02 E-N=-6.035106307342D+02 KE=-3.434110734151D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179080 -0.911259 2 O -1.109511 -1.101038 3 O -1.091815 -0.871283 4 O -1.031666 -1.024887 5 O -0.997344 -1.002867 6 O -0.910153 -0.910246 7 O -0.858953 -0.859468 8 O -0.782180 -0.777058 9 O -0.736726 -0.735606 10 O -0.731238 -0.607834 11 O -0.640872 -0.624419 12 O -0.619893 -0.575841 13 O -0.601205 -0.606881 14 O -0.554923 -0.472041 15 O -0.552544 -0.403000 16 O -0.541590 -0.426890 17 O -0.537181 -0.519990 18 O -0.532711 -0.426670 19 O -0.521910 -0.533806 20 O -0.512242 -0.481295 21 O -0.481928 -0.442149 22 O -0.466785 -0.448288 23 O -0.443615 -0.438854 24 O -0.435119 -0.269255 25 O -0.431642 -0.268672 26 O -0.415202 -0.381883 27 O -0.398929 -0.404908 28 O -0.329458 -0.294336 29 O -0.329416 -0.349829 30 V -0.054826 -0.293593 31 V -0.015575 -0.176699 32 V 0.016263 -0.263498 33 V 0.027773 -0.230676 34 V 0.046689 -0.097487 35 V 0.082046 -0.238587 36 V 0.102073 -0.037275 37 V 0.130755 -0.214246 38 V 0.134055 -0.206944 39 V 0.148536 -0.229283 40 V 0.159644 -0.195991 41 V 0.169945 -0.217902 42 V 0.175808 -0.197584 43 V 0.183566 -0.207581 44 V 0.196628 -0.235361 45 V 0.197515 -0.222730 46 V 0.201929 -0.240590 47 V 0.204239 -0.244122 48 V 0.208176 -0.268427 49 V 0.213878 -0.230316 50 V 0.215096 -0.230323 51 V 0.215312 -0.232397 52 V 0.220601 -0.225049 53 V 0.289596 -0.077284 54 V 0.293019 -0.123736 55 V 0.301280 -0.085667 56 V 0.302204 -0.106752 57 V 0.337490 -0.036262 Total kinetic energy from orbitals=-3.434110734151D+01 Exact polarizability: 160.703 0.001 107.380 19.813 -0.002 61.755 Approx polarizability: 130.998 -0.011 83.303 27.334 -0.003 56.612 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 --- -485.1426 -3.6904 -1.9551 -0.2033 -0.0181 0.6206 Low frequencies --- 1.6509 73.5734 77.5648 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2227828 77.8778282 29.4581992 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 -- -485.1426 73.5734 77.5648 Red. masses -- 5.9679 7.6324 6.2042 Frc consts -- 0.8276 0.0243 0.0220 IR Inten -- 10.0448 3.4671 1.6075 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 0.06 0.04 -0.12 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 -0.08 0.00 -0.01 -0.20 0.05 0.39 10 1 0.01 0.01 0.01 -0.26 0.00 0.35 -0.13 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 0.00 0.20 0.05 -0.39 13 1 0.27 0.20 -0.38 -0.05 -0.01 -0.17 0.10 0.08 -0.10 14 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 -0.10 0.08 0.10 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 -0.03 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 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 -0.04 0.04 0.04 4 5 6 A A A Frequencies -- 97.8562 149.7648 165.2411 Red. masses -- 6.5284 10.1653 4.1015 Frc consts -- 0.0368 0.1343 0.0660 IR Inten -- 4.4875 4.9718 16.6605 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 0.17 -0.18 0.07 -0.06 0.00 -0.03 0.14 -0.08 -0.40 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 -0.01 -0.22 -0.10 -0.17 0.00 0.03 -0.11 0.07 0.19 7 8 9 A A A Frequencies -- 227.5161 241.1746 287.5872 Red. masses -- 5.2906 13.1573 3.8484 Frc consts -- 0.1614 0.4509 0.1875 IR Inten -- 5.2561 83.4382 25.0081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.01 0.15 -0.04 -0.10 0.03 -0.03 0.01 -0.01 2 6 -0.13 -0.01 0.15 0.04 -0.10 -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 -0.07 -0.11 0.17 -0.17 -0.30 0.11 -0.11 0.33 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 0.01 -0.03 0.02 -0.05 -0.03 -0.15 0.28 0.25 10 11 12 A A A Frequencies -- 366.0979 410.2306 442.4524 Red. masses -- 3.6315 2.5415 2.6370 Frc consts -- 0.2868 0.2520 0.3041 IR Inten -- 43.4439 0.5071 0.9993 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 0.12 -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 0.12 0.12 0.02 0.15 -0.20 -0.01 0.14 13 1 0.27 0.21 0.21 -0.35 -0.06 -0.17 0.21 0.03 0.03 14 1 0.27 -0.21 0.21 0.35 -0.06 0.18 -0.21 0.03 -0.03 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 -0.05 0.46 0.06 0.06 -0.26 -0.14 0.10 0.13 -0.04 13 14 15 A A A Frequencies -- 449.2010 486.2841 558.3531 Red. masses -- 2.9813 4.8305 6.7791 Frc consts -- 0.3544 0.6730 1.2452 IR Inten -- 47.0530 0.3591 1.1502 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 0.02 0.01 -0.06 -0.17 -0.02 -0.19 0.14 -0.20 0.05 11 1 0.01 -0.01 -0.05 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 0.06 -0.09 -0.30 0.09 -0.19 0.00 -0.12 -0.06 -0.10 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 0.02 -0.09 -0.01 0.28 -0.35 -0.03 -0.15 0.06 -0.08 16 17 18 A A A Frequencies -- 708.2423 729.2173 741.1240 Red. masses -- 3.1338 1.1331 1.0748 Frc consts -- 0.9262 0.3550 0.3478 IR Inten -- 0.0282 3.3484 0.0045 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 0.02 0.06 0.17 0.19 -0.10 -0.38 -0.22 0.13 0.45 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 0.31 0.28 -0.17 -0.34 19 1 0.16 -0.06 -0.12 -0.27 -0.15 0.32 -0.28 -0.17 0.34 19 20 21 A A A Frequencies -- 813.0053 820.6179 859.4847 Red. masses -- 1.2594 5.6172 2.7402 Frc consts -- 0.4904 2.2287 1.1926 IR Inten -- 73.9318 2.3871 6.3434 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 0.13 -0.02 -0.11 -0.06 -0.03 0.09 0.53 0.03 -0.04 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 -0.20 -0.04 0.20 0.22 -0.25 0.07 0.13 0.14 -0.07 22 23 24 A A A Frequencies -- 894.3108 944.5538 955.8807 Red. masses -- 1.4652 1.5137 1.6192 Frc consts -- 0.6904 0.7957 0.8717 IR Inten -- 1.1280 5.6553 7.1795 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 -0.02 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 0.11 0.02 0.06 -0.31 -0.05 -0.20 0.33 0.06 0.21 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 0.14 -0.08 -0.08 0.30 -0.39 -0.01 0.30 -0.39 -0.01 25 26 27 A A A Frequencies -- 956.7064 976.2321 985.6459 Red. masses -- 1.6681 2.9159 1.6946 Frc consts -- 0.8996 1.6373 0.9700 IR Inten -- 21.1290 195.0706 0.0191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 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 0.18 -0.05 -0.07 0.02 -0.15 -0.39 -0.06 0.00 -0.02 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 -0.10 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 0.03 0.22 -0.16 0.25 -0.06 -0.17 -0.02 0.07 -0.03 28 29 30 A A A Frequencies -- 1025.2232 1049.1212 1103.5350 Red. masses -- 1.7273 1.1968 1.8016 Frc consts -- 1.0697 0.7761 1.2927 IR Inten -- 38.0662 2.1957 3.2998 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 -0.04 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 -0.14 0.36 -0.29 -0.11 0.31 0.04 -0.01 0.03 14 1 -0.25 0.14 0.35 0.29 -0.11 -0.31 0.04 0.01 0.03 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 -0.30 -0.19 0.35 -0.32 -0.22 0.38 -0.05 0.03 0.02 31 32 33 A A A Frequencies -- 1165.0173 1193.3703 1223.2834 Red. masses -- 1.3488 1.0583 17.7445 Frc consts -- 1.0786 0.8880 15.6447 IR Inten -- 11.2461 1.5674 220.8315 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 -0.05 -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 -0.06 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 -0.17 -0.03 -0.06 -0.03 0.00 0.00 0.05 -0.02 -0.02 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 -0.03 0.05 0.01 0.01 -0.04 0.01 0.13 0.13 -0.19 34 35 36 A A A Frequencies -- 1268.8219 1304.7309 1314.1729 Red. masses -- 1.3218 1.1457 1.1766 Frc consts -- 1.2538 1.1491 1.1972 IR Inten -- 0.0141 13.3984 55.8909 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 0.07 0.01 0.00 0.43 0.01 0.28 0.38 0.01 0.26 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 0.05 -0.12 0.00 -0.15 0.39 -0.02 0.19 -0.45 0.00 37 38 39 A A A Frequencies -- 1354.7701 1381.9784 1449.3605 Red. masses -- 2.0048 1.9511 6.6507 Frc consts -- 2.1679 2.1955 8.2314 IR Inten -- 0.1098 1.8825 28.9645 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 0.17 -0.04 0.14 0.26 -0.04 0.17 0.26 -0.03 0.10 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 -0.10 0.31 0.02 0.01 -0.21 0.01 -0.02 0.07 -0.02 40 41 42 A A A Frequencies -- 1532.7537 1640.7272 1652.1760 Red. masses -- 7.0280 9.5793 9.8631 Frc consts -- 9.7280 15.1934 15.8626 IR Inten -- 73.0623 3.5584 2.3211 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 -0.07 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 0.03 0.04 0.09 0.05 0.04 -0.28 -0.32 -0.14 5 6 0.08 -0.03 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 -0.09 -0.12 0.06 -0.06 0.17 -0.06 0.01 -0.06 0.03 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 -0.24 -0.21 0.14 -0.18 -0.11 -0.07 -0.08 -0.04 -0.04 43 44 45 A A A Frequencies -- 1729.3142 2698.7353 2702.1360 Red. masses -- 9.5879 1.0940 1.0953 Frc consts -- 16.8935 4.6943 4.7117 IR Inten -- 0.4879 17.2386 89.9661 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 -0.02 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 0.03 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 0.02 0.00 0.07 0.36 -0.07 0.07 0.38 -0.07 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 -0.41 19 1 -0.01 0.00 0.02 0.39 0.15 0.42 -0.38 -0.14 -0.42 46 47 48 A A A Frequencies -- 2744.0346 2748.4169 2753.7098 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.5598 53.1289 58.9346 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 0.00 0.01 0.00 0.00 -0.03 0.01 -0.02 -0.16 0.04 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 0.02 0.01 0.02 -0.03 -0.01 -0.03 0.08 0.04 0.09 49 50 51 A A A Frequencies -- 2761.0181 2761.6557 2770.5941 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7404 4.8336 4.7839 IR Inten -- 421.0601 249.4839 21.1579 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 0.55 0.12 0.03 -0.23 -0.05 -0.06 0.52 0.12 14 1 0.07 0.56 -0.12 0.03 0.23 -0.05 -0.06 -0.52 0.12 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 -0.23 -0.11 -0.26 0.11 0.05 0.12 -0.23 -0.11 -0.26 ------------------- - 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 -- 900.191132574.177582756.83966 X 0.99977 -0.00001 0.02126 Y 0.00001 1.00000 0.00008 Z -0.02126 -0.00008 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) 0.09622 0.03365 0.03142 Rotational constants (GHZ): 2.00484 0.70109 0.65464 1 imaginary frequencies ignored. Zero-point vibrational energy 345401.2 (Joules/Mol) 82.55287 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.86 111.60 140.79 215.48 237.74 (Kelvin) 327.34 347.00 413.77 526.73 590.23 636.59 646.30 699.65 803.34 1019.00 1049.18 1066.31 1169.73 1180.68 1236.61 1286.71 1359.00 1375.30 1376.49 1404.58 1418.12 1475.07 1509.45 1587.74 1676.20 1716.99 1760.03 1825.55 1877.21 1890.80 1949.21 1988.36 2085.30 2205.29 2360.64 2377.11 2488.09 3882.87 3887.77 3948.05 3954.35 3961.97 3972.48 3973.40 3986.26 Zero-point correction= 0.131556 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095053 Sum of electronic and zero-point Energies= 0.135558 Sum of electronic and thermal Energies= 0.146001 Sum of electronic and thermal Enthalpies= 0.146945 Sum of electronic and thermal Free Energies= 0.099054 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.106 38.335 100.794 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.374 29.293 Vibration 1 0.599 1.966 4.055 Vibration 2 0.599 1.964 3.952 Vibration 3 0.603 1.951 3.497 Vibration 4 0.618 1.903 2.675 Vibration 5 0.624 1.885 2.489 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.794 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 1.378 0.819 Vibration 12 0.808 1.363 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 0.190066D-43 -43.721095 -100.671541 Total V=0 0.617318D+17 16.790509 38.661576 Vib (Bot) 0.245387D-57 -57.610148 -132.652268 Vib (Bot) 1 0.280183D+01 0.447442 1.030274 Vib (Bot) 2 0.265610D+01 0.424245 0.976860 Vib (Bot) 3 0.209810D+01 0.321826 0.741031 Vib (Bot) 4 0.135401D+01 0.131621 0.303069 Vib (Bot) 5 0.122146D+01 0.086878 0.200044 Vib (Bot) 6 0.866626D+00 -0.062168 -0.143148 Vib (Bot) 7 0.812588D+00 -0.090129 -0.207531 Vib (Bot) 8 0.665830D+00 -0.176637 -0.406721 Vib (Bot) 9 0.498616D+00 -0.302234 -0.695919 Vib (Bot) 10 0.431201D+00 -0.365321 -0.841182 Vib (Bot) 11 0.389948D+00 -0.408994 -0.941743 Vib (Bot) 12 0.382008D+00 -0.417927 -0.962313 Vib (Bot) 13 0.342069D+00 -0.465886 -1.072743 Vib (Bot) 14 0.278805D+00 -0.554699 -1.277243 Vib (V=0) 0.796996D+03 2.901456 6.680850 Vib (V=0) 1 0.334610D+01 0.524539 1.207795 Vib (V=0) 2 0.320275D+01 0.505524 1.164011 Vib (V=0) 3 0.265685D+01 0.424367 0.977142 Vib (V=0) 4 0.194338D+01 0.288557 0.664427 Vib (V=0) 5 0.181983D+01 0.260031 0.598744 Vib (V=0) 6 0.150052D+01 0.176242 0.405812 Vib (V=0) 7 0.145410D+01 0.162593 0.374385 Vib (V=0) 8 0.133266D+01 0.124721 0.287180 Vib (V=0) 9 0.120613D+01 0.081394 0.187416 Vib (V=0) 10 0.116025D+01 0.064553 0.148638 Vib (V=0) 11 0.113408D+01 0.054644 0.125823 Vib (V=0) 12 0.112923D+01 0.052782 0.121536 Vib (V=0) 13 0.110581D+01 0.043682 0.100582 Vib (V=0) 14 0.107248D+01 0.030389 0.069973 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904771D+06 5.956539 13.715437 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065709 0.000053423 -0.000027472 2 6 -0.000069789 -0.000056723 -0.000030031 3 6 0.000025527 -0.000002214 0.000020869 4 6 -0.000013035 -0.000028331 -0.000004781 5 6 -0.000013580 0.000028356 -0.000005276 6 6 0.000025963 0.000002040 0.000021625 7 6 0.000107472 0.000003608 -0.000037697 8 6 0.000113202 -0.000002784 -0.000039010 9 1 0.000000388 -0.000000671 -0.000000597 10 1 0.000000679 -0.000000305 -0.000000473 11 1 0.000001030 0.000000543 -0.000000306 12 1 0.000000257 0.000000416 -0.000000505 13 1 -0.000004374 -0.000002801 0.000004432 14 1 -0.000003313 0.000002413 0.000003723 15 16 -0.000077265 -0.000000101 0.000053725 16 8 0.000006530 0.000002388 0.000008057 17 8 -0.000010606 0.000001065 0.000001127 18 1 -0.000011261 0.000003848 0.000016392 19 1 -0.000012115 -0.000004170 0.000016195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113202 RMS 0.000032035 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063432 RMS 0.000013083 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 --- -0.04077 0.00608 0.00666 0.00730 0.00844 Eigenvalues --- 0.00851 0.01084 0.01490 0.01653 0.01700 Eigenvalues --- 0.01805 0.01997 0.02110 0.02234 0.02322 Eigenvalues --- 0.02565 0.02862 0.03017 0.03281 0.03588 Eigenvalues --- 0.03692 0.04564 0.06615 0.07903 0.10307 Eigenvalues --- 0.10510 0.10922 0.11043 0.11050 0.11628 Eigenvalues --- 0.14792 0.14917 0.15920 0.22739 0.23392 Eigenvalues --- 0.25951 0.26188 0.26917 0.27074 0.27523 Eigenvalues --- 0.27988 0.30575 0.35692 0.38930 0.42779 Eigenvalues --- 0.49753 0.52284 0.55788 0.59534 0.63734 Eigenvalues --- 0.70389 Eigenvectors required to have negative eigenvalues: R14 R17 D21 D11 D24 1 -0.52904 -0.52902 0.29159 -0.29157 0.24289 D14 R22 R21 A29 R5 1 -0.24288 -0.11474 -0.11472 0.10803 0.09853 Angle between quadratic step and forces= 113.39 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026470 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75880 0.00004 0.00000 -0.00010 -0.00010 2.75870 R2 2.75395 0.00002 0.00000 -0.00004 -0.00004 2.75391 R3 2.59692 -0.00006 0.00000 0.00011 0.00011 2.59703 R4 2.75394 0.00002 0.00000 -0.00003 -0.00003 2.75391 R5 2.59696 -0.00006 0.00000 0.00007 0.00007 2.59703 R6 2.56039 -0.00001 0.00000 0.00002 0.00002 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73631 0.00002 0.00000 -0.00002 -0.00002 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56039 -0.00001 0.00000 0.00002 0.00002 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 2.04846 0.00000 0.00000 0.00001 0.00001 2.04847 R14 4.47626 0.00005 0.00000 -0.00142 -0.00142 4.47483 R15 2.05202 0.00000 0.00000 0.00002 0.00002 2.05203 R16 2.04846 0.00000 0.00000 0.00001 0.00001 2.04847 R17 4.47566 0.00005 0.00000 -0.00083 -0.00083 4.47484 R18 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R19 2.69078 0.00001 0.00000 0.00007 0.00007 2.69085 R20 2.69416 0.00001 0.00000 0.00005 0.00005 2.69421 R21 4.68564 0.00000 0.00000 -0.00037 -0.00037 4.68526 R22 4.68574 0.00000 0.00000 -0.00048 -0.00048 4.68526 A1 2.05907 0.00000 0.00000 0.00003 0.00003 2.05910 A2 2.09127 0.00000 0.00000 -0.00012 -0.00012 2.09115 A3 2.11847 0.00000 0.00000 0.00005 0.00005 2.11851 A4 2.05908 0.00000 0.00000 0.00002 0.00002 2.05910 A5 2.09125 0.00000 0.00000 -0.00010 -0.00010 2.09115 A6 2.11848 0.00000 0.00000 0.00004 0.00004 2.11851 A7 2.11906 0.00000 0.00000 -0.00002 -0.00002 2.11904 A8 2.04451 0.00000 0.00000 0.00002 0.00002 2.04453 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00001 0.00000 0.00000 0.00000 2.10477 A11 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A12 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A13 2.10477 0.00001 0.00000 0.00000 0.00000 2.10477 A14 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A15 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A16 2.11907 0.00000 0.00000 -0.00002 -0.00002 2.11904 A17 2.04451 0.00000 0.00000 0.00002 0.00002 2.04453 A18 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.11527 0.00000 0.00000 -0.00007 -0.00007 2.11521 A20 1.59407 0.00001 0.00000 0.00033 0.00033 1.59440 A21 2.16693 0.00001 0.00000 -0.00004 -0.00004 2.16689 A22 1.97824 -0.00001 0.00000 -0.00036 -0.00036 1.97788 A23 1.95095 -0.00001 0.00000 -0.00004 -0.00004 1.95092 A24 2.11526 0.00000 0.00000 -0.00006 -0.00006 2.11521 A25 1.59418 0.00001 0.00000 0.00023 0.00023 1.59440 A26 2.16689 0.00001 0.00000 0.00000 0.00000 2.16689 A27 1.97806 -0.00001 0.00000 -0.00018 -0.00018 1.97789 A28 1.95095 -0.00001 0.00000 -0.00003 -0.00003 1.95092 A29 1.27877 -0.00002 0.00000 0.00023 0.00023 1.27900 A30 1.98275 0.00000 0.00000 -0.00034 -0.00034 1.98241 A31 1.86898 0.00001 0.00000 0.00042 0.00042 1.86941 A32 1.18636 -0.00001 0.00000 0.00026 0.00026 1.18662 A33 1.98253 0.00000 0.00000 -0.00011 -0.00011 1.98242 A34 1.86897 0.00001 0.00000 0.00044 0.00044 1.86941 A35 1.18639 -0.00001 0.00000 0.00023 0.00023 1.18662 A36 2.24452 0.00000 0.00000 -0.00033 -0.00033 2.24419 A37 2.43131 0.00000 0.00000 -0.00006 -0.00006 2.43125 A38 2.43152 0.00000 0.00000 -0.00027 -0.00027 2.43125 A39 1.47323 0.00001 0.00000 0.00043 0.00043 1.47366 A40 1.47325 0.00001 0.00000 0.00041 0.00041 1.47366 A41 0.91221 0.00000 0.00000 0.00022 0.00022 0.91243 D1 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D2 2.96276 0.00000 0.00000 -0.00031 -0.00031 2.96244 D3 -2.96269 0.00000 0.00000 0.00025 0.00025 -2.96244 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 0.02529 0.00000 0.00000 0.00005 0.00005 0.02534 D6 -3.13343 0.00000 0.00000 0.00003 0.00003 -3.13341 D7 2.98510 0.00000 0.00000 -0.00027 -0.00027 2.98483 D8 -0.17363 0.00000 0.00000 -0.00029 -0.00029 -0.17392 D9 2.86203 0.00000 0.00000 -0.00046 -0.00046 2.86157 D10 0.79345 0.00000 0.00000 -0.00023 -0.00023 0.79322 D11 -0.64195 0.00002 0.00000 -0.00096 -0.00096 -0.64290 D12 -0.09448 0.00000 0.00000 -0.00015 -0.00015 -0.09463 D13 -2.16305 0.00000 0.00000 0.00008 0.00008 -2.16298 D14 2.68473 0.00002 0.00000 -0.00065 -0.00065 2.68408 D15 -0.02536 0.00000 0.00000 0.00001 0.00001 -0.02534 D16 3.13337 0.00000 0.00000 0.00004 0.00004 3.13341 D17 -2.98513 0.00000 0.00000 0.00030 0.00030 -2.98483 D18 0.17359 0.00000 0.00000 0.00033 0.00033 0.17392 D19 -2.86204 0.00000 0.00000 0.00047 0.00047 -2.86157 D20 -0.79361 0.00000 0.00000 0.00039 0.00039 -0.79322 D21 0.64213 -0.00002 0.00000 0.00078 0.00078 0.64290 D22 0.09444 0.00000 0.00000 0.00019 0.00019 0.09463 D23 2.16287 0.00000 0.00000 0.00011 0.00011 2.16298 D24 -2.68458 -0.00002 0.00000 0.00050 0.00050 -2.68408 D25 0.02598 0.00000 0.00000 0.00002 0.00002 0.02600 D26 -3.12070 0.00000 0.00000 0.00002 0.00002 -3.12068 D27 -3.13347 0.00000 0.00000 -0.00001 -0.00001 -3.13349 D28 0.00302 0.00000 0.00000 -0.00001 -0.00001 0.00302 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D30 3.13670 0.00000 0.00000 -0.00001 -0.00001 3.13670 D31 -3.13668 0.00000 0.00000 -0.00002 -0.00002 -3.13670 D32 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D33 -0.02598 0.00000 0.00000 -0.00002 -0.00002 -0.02600 D34 3.13348 0.00000 0.00000 0.00000 0.00000 3.13349 D35 3.12071 0.00000 0.00000 -0.00003 -0.00003 3.12068 D36 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D37 -0.87991 0.00001 0.00000 0.00018 0.00018 -0.87973 D38 1.02156 0.00000 0.00000 0.00020 0.00020 1.02176 D39 -2.68128 0.00001 0.00000 -0.00024 -0.00024 -2.68152 D40 -1.34696 0.00001 0.00000 0.00016 0.00016 -1.34680 D41 -3.06253 0.00000 0.00000 0.00020 0.00020 -3.06233 D42 -1.16106 0.00000 0.00000 0.00021 0.00021 -1.16084 D43 1.41930 0.00000 0.00000 -0.00023 -0.00023 1.41907 D44 2.75361 0.00000 0.00000 0.00018 0.00018 2.75379 D45 0.87992 -0.00001 0.00000 -0.00019 -0.00019 0.87973 D46 -1.02184 0.00000 0.00000 0.00008 0.00008 -1.02175 D47 2.68130 -0.00001 0.00000 0.00021 0.00021 2.68152 D48 1.34694 -0.00001 0.00000 -0.00015 -0.00015 1.34680 D49 3.06252 -0.00001 0.00000 -0.00019 -0.00019 3.06233 D50 1.16076 0.00000 0.00000 0.00008 0.00008 1.16085 D51 -1.41928 0.00000 0.00000 0.00021 0.00021 -1.41907 D52 -2.75364 0.00000 0.00000 -0.00015 -0.00015 -2.75379 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001241 0.001800 YES RMS Displacement 0.000265 0.001200 YES Predicted change in Energy= 8.217585D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3742 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = -0.0001 ! ! 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) 2.3687 -DE/DX = 0.0 ! ! R15 R(7,19) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,14) 1.084 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3684 -DE/DX = 0.0001 ! ! R18 R(8,18) 1.0859 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4257 -DE/DX = 0.0 ! ! R21 R(15,18) 2.4795 -DE/DX = 0.0 ! ! R22 R(15,19) 2.4796 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9758 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8209 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3793 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9763 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8198 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3797 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4134 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1417 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4374 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5944 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6239 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7811 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5944 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7811 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.624 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4135 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1415 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4375 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.1962 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3335 -DE/DX = 0.0 ! ! A21 A(1,7,19) 124.1562 -DE/DX = 0.0 ! ! A22 A(13,7,15) 113.3451 -DE/DX = 0.0 ! ! A23 A(13,7,19) 111.7813 -DE/DX = 0.0 ! ! A24 A(2,8,14) 121.1957 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3397 -DE/DX = 0.0 ! ! A26 A(2,8,18) 124.1537 -DE/DX = 0.0 ! ! A27 A(14,8,15) 113.3345 -DE/DX = 0.0 ! ! A28 A(14,8,18) 111.7811 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.2681 -DE/DX = 0.0 ! ! A30 A(7,15,16) 113.6035 -DE/DX = 0.0 ! ! A31 A(7,15,17) 107.0849 -DE/DX = 0.0 ! ! A32 A(7,15,18) 67.9732 -DE/DX = 0.0 ! ! A33 A(8,15,16) 113.5904 -DE/DX = 0.0 ! ! A34 A(8,15,17) 107.084 -DE/DX = 0.0 ! ! A35 A(8,15,19) 67.9754 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.6015 -DE/DX = 0.0 ! ! A37 A(16,15,18) 139.3038 -DE/DX = 0.0 ! ! A38 A(16,15,19) 139.3157 -DE/DX = 0.0 ! ! A39 A(17,15,18) 84.4096 -DE/DX = 0.0 ! ! A40 A(17,15,19) 84.4107 -DE/DX = 0.0 ! ! A41 A(18,15,19) 52.2657 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0025 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.7534 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.7498 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0011 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4493 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.5324 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.0335 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -9.9482 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 163.9822 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 45.4614 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -36.7808 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -5.4131 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -123.9338 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 153.8239 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.4528 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.5288 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.0354 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 9.9461 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -163.9827 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -45.4707 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 36.7912 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 5.4112 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 123.9231 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -153.8149 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.4888 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.803 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.5349 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.1733 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0007 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.7199 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.7184 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0007 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4886 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.5353 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 178.8033 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.1729 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -50.4154 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 58.5308 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -153.6258 -DE/DX = 0.0 ! ! D40 D(1,7,15,18) -77.1751 -DE/DX = 0.0 ! ! D41 D(13,7,15,8) -175.4699 -DE/DX = 0.0 ! ! D42 D(13,7,15,16) -66.5236 -DE/DX = 0.0 ! ! D43 D(13,7,15,17) 81.3198 -DE/DX = 0.0 ! ! D44 D(13,7,15,18) 157.7704 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) 50.4159 -DE/DX = 0.0 ! ! D46 D(2,8,15,16) -58.547 -DE/DX = 0.0 ! ! D47 D(2,8,15,17) 153.6274 -DE/DX = 0.0 ! ! D48 D(2,8,15,19) 77.1742 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 175.4697 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) 66.5067 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -81.3188 -DE/DX = 0.0 ! ! D52 D(14,8,15,19) -157.7721 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C8H8O2S1|BT1215|05-Mar-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.656097,0.730193,-0.645082|C,0.65596,-0.729 702,-0.64548|C,1.801478,-1.413609,-0.059096|C,2.852696,-0.724264,0.446 377|C,2.852853,0.72373,0.446742|C,1.801779,1.413557,-0.05837|C,-0.4848 32,1.413788,-0.990762|C,-0.485119,-1.41288,-0.991563|H,1.783622,-2.503 355,-0.059522|H,3.719363,-1.232291,0.868137|H,3.719635,1.231355,0.8687 47|H,1.784162,2.503307,-0.058253|H,-0.600987,2.466188,-0.758356|H,-0.6 01485,-2.465388,-0.759742|S,-1.810848,-0.000062,0.370711|O,-1.422092,- 0.000804,1.740513|O,-3.12555,0.000163,-0.180787|H,-1.177588,-1.091415, -1.76377|H,-1.177488,1.092847,-1.763007||Version=EM64W-G09RevD.01|Stat 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 17:51:00 2018.