Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15644. 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 15-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\che TS.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 1/5=1,10=4,14=-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=1,25=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=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-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=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.59443 2.36842 0.06794 C -2.59436 3.82828 0.06795 C -1.44877 4.51187 0.65451 C -0.39749 3.82223 1.15951 C -0.39749 2.37425 1.15937 C -1.44877 1.68471 0.65426 H -1.46658 5.60161 0.65461 H 0.46931 4.33002 1.58127 H 0.46933 1.86638 1.58098 H -1.46653 0.59497 0.65405 S -5.06127 3.09821 1.08355 O -4.67297 3.09819 2.45351 O -6.37601 3.09835 0.53205 C -3.73567 1.68511 -0.2775 H -4.42818 2.00594 -1.04992 H -3.85186 0.6327 -0.04505 C -3.73556 4.51171 -0.27757 H -3.85198 5.56398 -0.04475 H -4.42793 4.19082 -1.05009 Add virtual bond connecting atoms C14 and S11 Dist= 4.47D+00. Add virtual bond connecting atoms H15 and S11 Dist= 4.68D+00. Add virtual bond connecting atoms C17 and S11 Dist= 4.48D+00. Add virtual bond connecting atoms H19 and S11 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(1,14) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4239 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4257 calculate D2E/DX2 analytically ! ! R15 R(11,14) 2.3678 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.479 calculate D2E/DX2 analytically ! ! R17 R(11,17) 2.3681 calculate D2E/DX2 analytically ! ! R18 R(11,19) 2.4794 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0859 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.084 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.084 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.0859 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.977 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 119.8183 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 121.3785 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9771 calculate D2E/DX2 analytically ! ! A5 A(1,2,17) 119.8174 calculate D2E/DX2 analytically ! ! A6 A(3,2,17) 121.3782 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4125 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 117.1424 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 121.4375 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.594 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 121.6237 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 117.7816 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5942 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.7815 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.6236 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4125 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.1429 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.437 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 128.5814 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 113.6002 calculate D2E/DX2 analytically ! ! A21 A(12,11,15) 139.3185 calculate D2E/DX2 analytically ! ! A22 A(12,11,17) 113.5988 calculate D2E/DX2 analytically ! ! A23 A(12,11,19) 139.3135 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 107.0959 calculate D2E/DX2 analytically ! ! A25 A(13,11,15) 84.413 calculate D2E/DX2 analytically ! ! A26 A(13,11,17) 107.0883 calculate D2E/DX2 analytically ! ! A27 A(13,11,19) 84.4127 calculate D2E/DX2 analytically ! ! A28 A(14,11,17) 73.2876 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 67.9962 calculate D2E/DX2 analytically ! ! A30 A(15,11,17) 67.9992 calculate D2E/DX2 analytically ! ! A31 A(15,11,19) 52.2897 calculate D2E/DX2 analytically ! ! A32 A(1,14,11) 91.3574 calculate D2E/DX2 analytically ! ! A33 A(1,14,15) 124.1586 calculate D2E/DX2 analytically ! ! A34 A(1,14,16) 121.1862 calculate D2E/DX2 analytically ! ! A35 A(11,14,16) 113.3368 calculate D2E/DX2 analytically ! ! A36 A(15,14,16) 111.7785 calculate D2E/DX2 analytically ! ! A37 A(2,17,11) 91.3484 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 121.1922 calculate D2E/DX2 analytically ! ! A39 A(2,17,19) 124.15 calculate D2E/DX2 analytically ! ! A40 A(11,17,18) 113.3184 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 111.7886 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0116 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,17) -169.7425 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 169.7267 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,17) -0.0042 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4509 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.5338 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) -171.0208 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,10) 9.9639 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,11) -45.4431 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,15) 36.8334 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,16) -163.9668 calculate D2E/DX2 analytically ! ! D12 D(6,1,14,11) 123.938 calculate D2E/DX2 analytically ! ! D13 D(6,1,14,15) -153.7856 calculate D2E/DX2 analytically ! ! D14 D(6,1,14,16) 5.4142 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4684 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -179.5143 calculate D2E/DX2 analytically ! ! D17 D(17,2,3,4) 171.0307 calculate D2E/DX2 analytically ! ! D18 D(17,2,3,7) -9.952 calculate D2E/DX2 analytically ! ! D19 D(1,2,17,11) 45.4399 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,18) 163.9371 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,19) -36.8346 calculate D2E/DX2 analytically ! ! D22 D(3,2,17,11) -123.9335 calculate D2E/DX2 analytically ! ! D23 D(3,2,17,18) -5.4363 calculate D2E/DX2 analytically ! ! D24 D(3,2,17,19) 153.792 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4999 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,8) 178.7934 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) 179.525 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,8) -0.1816 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0011 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -179.7209 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.7166 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) -0.0033 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4952 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.5318 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -178.7958 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.1772 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,1) -58.5664 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,16) 66.4869 calculate D2E/DX2 analytically ! ! D39 D(13,11,14,1) 153.6138 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,16) -81.3329 calculate D2E/DX2 analytically ! ! D41 D(17,11,14,1) 50.3967 calculate D2E/DX2 analytically ! ! D42 D(17,11,14,16) 175.45 calculate D2E/DX2 analytically ! ! D43 D(19,11,14,1) 77.1556 calculate D2E/DX2 analytically ! ! D44 D(19,11,14,16) -157.7912 calculate D2E/DX2 analytically ! ! D45 D(12,11,17,2) 58.5678 calculate D2E/DX2 analytically ! ! D46 D(12,11,17,18) -66.4814 calculate D2E/DX2 analytically ! ! D47 D(13,11,17,2) -153.6242 calculate D2E/DX2 analytically ! ! D48 D(13,11,17,18) 81.3266 calculate D2E/DX2 analytically ! ! D49 D(14,11,17,2) -50.3971 calculate D2E/DX2 analytically ! ! D50 D(14,11,17,18) -175.4463 calculate D2E/DX2 analytically ! ! D51 D(15,11,17,2) -77.1605 calculate D2E/DX2 analytically ! ! D52 D(15,11,17,18) 157.7903 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 -2.594426 2.368421 0.067937 2 6 0 -2.594359 3.828279 0.067950 3 6 0 -1.448768 4.511868 0.654513 4 6 0 -0.397494 3.822230 1.159512 5 6 0 -0.397495 2.374253 1.159370 6 6 0 -1.448773 1.684714 0.654258 7 1 0 -1.466582 5.601614 0.654613 8 1 0 0.469310 4.330023 1.581272 9 1 0 0.469334 1.866377 1.580982 10 1 0 -1.466529 0.594968 0.654052 11 16 0 -5.061269 3.098214 1.083546 12 8 0 -4.672969 3.098193 2.453512 13 8 0 -6.376014 3.098354 0.532049 14 6 0 -3.735672 1.685108 -0.277499 15 1 0 -4.428181 2.005941 -1.049923 16 1 0 -3.851860 0.632697 -0.045053 17 6 0 -3.735562 4.511706 -0.277571 18 1 0 -3.851984 5.563983 -0.044749 19 1 0 -4.427933 4.190818 -1.050088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459858 0.000000 3 C 2.500194 1.457302 0.000000 4 C 2.851597 2.453112 1.354918 0.000000 5 C 2.453113 2.851596 2.435047 1.447977 0.000000 6 C 1.457309 2.500199 2.827154 2.435045 1.354912 7 H 3.474156 2.181919 1.089892 2.136371 3.437090 8 H 3.940120 3.453688 2.137983 1.089534 2.180456 9 H 3.453691 3.940119 3.396481 2.180456 1.089535 10 H 2.181930 3.474164 3.916940 3.437084 2.136360 11 S 2.765750 2.765877 3.902903 4.720251 4.720239 12 O 3.247134 3.247237 3.953523 4.525301 4.525325 13 O 3.879254 3.879316 5.127453 6.054784 6.054795 14 C 1.374294 2.452573 3.753551 4.216127 3.699046 15 H 2.177995 2.816640 4.249903 4.942362 4.611188 16 H 2.146310 3.435960 4.616515 4.853529 4.051702 17 C 2.452598 1.374337 2.469455 3.699092 4.216183 18 H 3.435952 2.146390 2.715025 4.051845 4.853635 19 H 2.816533 2.177943 3.447341 4.611142 4.942271 6 7 8 9 10 6 C 0.000000 7 H 3.916941 0.000000 8 H 3.396477 2.494658 0.000000 9 H 2.137979 4.307891 2.463646 0.000000 10 H 1.089891 5.006646 4.307882 2.494643 0.000000 11 S 3.902870 4.401451 5.687916 5.687920 4.401461 12 O 3.953565 4.447929 5.359220 5.359287 4.448084 13 O 5.127477 5.512155 7.033942 7.033976 5.512247 14 C 2.469429 4.621322 5.304006 4.600966 2.684251 15 H 3.447360 4.960381 6.025775 5.561186 3.696723 16 H 2.714885 5.556008 5.915037 4.778983 2.485956 17 C 3.753611 2.684239 4.601006 5.304068 4.621393 18 H 4.616575 2.486095 4.779140 5.915157 5.556062 19 H 4.249794 3.696749 5.561153 6.025677 4.960256 11 12 13 14 15 11 S 0.000000 12 O 1.423932 0.000000 13 O 1.425729 2.567564 0.000000 14 C 2.367809 3.214616 3.102263 0.000000 15 H 2.479022 3.677906 2.736796 1.085883 0.000000 16 H 2.969037 3.604957 3.575453 1.084020 1.796583 17 C 2.368142 3.214897 3.102424 2.826598 2.712030 18 H 2.969080 3.604920 3.575297 3.887592 3.741930 19 H 2.479373 3.678190 2.737089 2.711955 2.184877 16 17 18 19 16 H 0.000000 17 C 3.887711 0.000000 18 H 4.931286 1.083996 0.000000 19 H 3.741949 1.085877 1.796665 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 0.656050 -0.729871 -0.645167 2 6 0 0.656117 0.729987 -0.645154 3 6 0 1.801708 1.413576 -0.058591 4 6 0 2.852982 0.723938 0.446408 5 6 0 2.852981 -0.724039 0.446266 6 6 0 1.801703 -1.413578 -0.058846 7 1 0 1.783894 2.503322 -0.058491 8 1 0 3.719786 1.231731 0.868168 9 1 0 3.719810 -1.231915 0.867878 10 1 0 1.783947 -2.503324 -0.059052 11 16 0 -1.810793 -0.000078 0.370442 12 8 0 -1.422493 -0.000099 1.740408 13 8 0 -3.125538 0.000062 -0.181055 14 6 0 -0.485196 -1.413184 -0.990603 15 1 0 -1.177705 -1.092351 -1.763027 16 1 0 -0.601384 -2.465595 -0.758157 17 6 0 -0.485086 1.413414 -0.990675 18 1 0 -0.601508 2.465691 -0.757853 19 1 0 -1.177457 1.092526 -1.763192 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052752 0.7010885 0.6545968 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7089025860 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) = 0.400176310546E-02 A.U. after 22 cycles NFock= 21 Conv=0.38D-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=1.75D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.65D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.99D-06 Max=8.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=1.99D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.04D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-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 -- -1.17909 -1.10951 -1.09179 -1.03167 -0.99734 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73674 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53718 -0.53272 -0.52194 -0.51226 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05485 -0.01559 0.01624 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13076 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15965 0.16993 0.17579 0.18356 0.19662 Alpha virt. eigenvalues -- 0.19751 0.20191 0.20424 0.20817 0.21387 Alpha virt. eigenvalues -- 0.21510 0.21531 0.22059 0.28953 0.29293 Alpha virt. eigenvalues -- 0.30122 0.30210 0.33741 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948813 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948819 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172171 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125519 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125519 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172172 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844512 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849772 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849772 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844515 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.659571 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643910 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.672912 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412635 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824279 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834111 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.412588 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834116 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.824293 Mulliken charges: 1 1 C 0.051187 2 C 0.051181 3 C -0.172171 4 C -0.125519 5 C -0.125519 6 C -0.172172 7 H 0.155488 8 H 0.150228 9 H 0.150228 10 H 0.155485 11 S 1.340429 12 O -0.643910 13 O -0.672912 14 C -0.412635 15 H 0.175721 16 H 0.165889 17 C -0.412588 18 H 0.165884 19 H 0.175707 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051187 2 C 0.051181 3 C -0.016683 4 C 0.024710 5 C 0.024709 6 C -0.016687 11 S 1.340429 12 O -0.643910 13 O -0.672912 14 C -0.071026 17 C -0.070997 APT charges: 1 1 C 0.051187 2 C 0.051181 3 C -0.172171 4 C -0.125519 5 C -0.125519 6 C -0.172172 7 H 0.155488 8 H 0.150228 9 H 0.150228 10 H 0.155485 11 S 1.340429 12 O -0.643910 13 O -0.672912 14 C -0.412635 15 H 0.175721 16 H 0.165889 17 C -0.412588 18 H 0.165884 19 H 0.175707 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051187 2 C 0.051181 3 C -0.016683 4 C 0.024710 5 C 0.024709 6 C -0.016687 11 S 1.340429 12 O -0.643910 13 O -0.672912 14 C -0.071026 17 C -0.070997 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2238 Y= -0.0005 Z= -1.9519 Tot= 3.7686 N-N= 3.377089025860D+02 E-N=-6.035167009568D+02 KE=-3.434113632535D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.066 -0.004 83.344 27.271 -0.002 56.613 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 0.000003994 0.000017487 -0.000007921 2 6 -0.000049070 0.000012783 0.000002182 3 6 0.000005962 -0.000003355 -0.000000456 4 6 -0.000005094 0.000005314 0.000000183 5 6 0.000002556 -0.000002064 -0.000002857 6 6 0.000000486 0.000003332 -0.000002388 7 1 0.000002688 0.000000330 -0.000003520 8 1 -0.000001223 0.000000652 0.000001514 9 1 -0.000001375 -0.000000302 0.000001585 10 1 -0.000000249 -0.000000544 -0.000000328 11 16 -0.000014810 0.000013790 0.000001191 12 8 0.000006658 -0.000001664 -0.000004431 13 8 0.000001767 -0.000002931 0.000005182 14 6 0.000011870 0.000000075 -0.000000941 15 1 0.000003570 0.000000310 -0.000010143 16 1 -0.000008539 0.000005305 0.000003101 17 6 0.000041722 -0.000055989 0.000032739 18 1 0.000002059 0.000001485 -0.000010990 19 1 -0.000002973 0.000005988 -0.000003704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055989 RMS 0.000013340 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050871 RMS 0.000006249 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04103 0.00609 0.00668 0.00730 0.00845 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01705 Eigenvalues --- 0.01807 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03590 Eigenvalues --- 0.03694 0.04569 0.06615 0.07902 0.10307 Eigenvalues --- 0.10514 0.10922 0.11043 0.11050 0.11630 Eigenvalues --- 0.14792 0.14917 0.15919 0.22738 0.23391 Eigenvalues --- 0.25951 0.26188 0.26915 0.27073 0.27523 Eigenvalues --- 0.27988 0.30571 0.35676 0.38931 0.42781 Eigenvalues --- 0.49747 0.52277 0.55775 0.59517 0.63730 Eigenvalues --- 0.70386 Eigenvectors required to have negative eigenvalues: R15 R17 D10 D21 D13 1 -0.52915 -0.52908 0.29146 -0.29142 0.24291 D24 R18 R16 A28 R3 1 -0.24286 -0.11451 -0.11443 0.10811 0.09885 RFO step: Lambda0=3.344252653D-11 Lambda=-5.07259808D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024098 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75873 -0.00002 0.00000 -0.00003 -0.00003 2.75870 R2 2.75391 0.00000 0.00000 -0.00001 -0.00001 2.75391 R3 2.59704 0.00000 0.00000 -0.00001 -0.00001 2.59703 R4 2.75390 0.00000 0.00000 0.00001 0.00001 2.75391 R5 2.59712 -0.00005 0.00000 -0.00009 -0.00009 2.59703 R6 2.56042 -0.00001 0.00000 -0.00001 -0.00001 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73628 0.00000 0.00000 0.00001 0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.69084 0.00000 0.00000 0.00000 0.00000 2.69085 R14 2.69424 0.00000 0.00000 -0.00002 -0.00002 2.69421 R15 4.47451 0.00000 0.00000 0.00033 0.00033 4.47484 R16 4.68467 0.00001 0.00000 0.00059 0.00059 4.68526 R17 4.47514 -0.00001 0.00000 -0.00030 -0.00030 4.47484 R18 4.68534 0.00000 0.00000 -0.00007 -0.00007 4.68526 R19 2.05202 0.00000 0.00000 0.00001 0.00001 2.05203 R20 2.04850 0.00000 0.00000 -0.00003 -0.00003 2.04847 R21 2.04846 0.00000 0.00000 0.00002 0.00002 2.04847 R22 2.05201 0.00000 0.00000 0.00002 0.00002 2.05203 A1 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A2 2.09122 0.00000 0.00000 -0.00008 -0.00008 2.09115 A3 2.11846 0.00000 0.00000 0.00006 0.00006 2.11851 A4 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A5 2.09121 0.00001 0.00000 -0.00006 -0.00006 2.09115 A6 2.11845 -0.00001 0.00000 0.00007 0.00007 2.11851 A7 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A8 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A19 2.24417 0.00000 0.00000 0.00002 0.00002 2.24419 A20 1.98270 0.00000 0.00000 -0.00028 -0.00028 1.98242 A21 2.43157 0.00000 0.00000 -0.00031 -0.00031 2.43125 A22 1.98267 0.00000 0.00000 -0.00026 -0.00026 1.98242 A23 2.43148 0.00000 0.00000 -0.00023 -0.00023 2.43125 A24 1.86918 0.00000 0.00000 0.00023 0.00023 1.86940 A25 1.47328 0.00000 0.00000 0.00037 0.00037 1.47366 A26 1.86904 0.00001 0.00000 0.00036 0.00036 1.86940 A27 1.47328 0.00000 0.00000 0.00038 0.00038 1.47366 A28 1.27911 -0.00001 0.00000 -0.00011 -0.00011 1.27900 A29 1.18676 -0.00001 0.00000 -0.00014 -0.00014 1.18662 A30 1.18681 -0.00001 0.00000 -0.00019 -0.00019 1.18662 A31 0.91263 -0.00001 0.00000 -0.00020 -0.00020 0.91243 A32 1.59449 0.00000 0.00000 -0.00008 -0.00008 1.59440 A33 2.16698 0.00000 0.00000 -0.00008 -0.00008 2.16689 A34 2.11510 0.00000 0.00000 0.00011 0.00011 2.11521 A35 1.97810 -0.00001 0.00000 -0.00021 -0.00021 1.97789 A36 1.95090 0.00000 0.00000 0.00001 0.00001 1.95092 A37 1.59433 0.00001 0.00000 0.00007 0.00007 1.59440 A38 2.11520 -0.00001 0.00000 0.00000 0.00000 2.11521 A39 2.16683 0.00001 0.00000 0.00007 0.00007 2.16689 A40 1.97778 0.00000 0.00000 0.00011 0.00011 1.97789 A41 1.95108 -0.00001 0.00000 -0.00016 -0.00016 1.95092 D1 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D2 -2.96257 0.00000 0.00000 0.00012 0.00012 -2.96244 D3 2.96229 0.00000 0.00000 0.00015 0.00015 2.96244 D4 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D5 -0.02532 0.00000 0.00000 -0.00002 -0.00002 -0.02534 D6 3.13346 0.00000 0.00000 -0.00005 -0.00005 3.13341 D7 -2.98488 0.00000 0.00000 0.00004 0.00004 -2.98483 D8 0.17390 0.00000 0.00000 0.00002 0.00002 0.17392 D9 -0.79313 0.00000 0.00000 -0.00009 -0.00009 -0.79322 D10 0.64286 0.00000 0.00000 0.00004 0.00004 0.64290 D11 -2.86176 0.00000 0.00000 0.00019 0.00019 -2.86157 D12 2.16313 0.00000 0.00000 -0.00015 -0.00015 2.16298 D13 -2.68406 0.00000 0.00000 -0.00002 -0.00002 -2.68408 D14 0.09450 0.00000 0.00000 0.00013 0.00013 0.09463 D15 0.02563 0.00000 0.00000 -0.00029 -0.00029 0.02534 D16 -3.13312 0.00000 0.00000 -0.00029 -0.00029 -3.13341 D17 2.98505 0.00000 0.00000 -0.00022 -0.00022 2.98483 D18 -0.17370 0.00000 0.00000 -0.00022 -0.00022 -0.17392 D19 0.79308 0.00000 0.00000 0.00015 0.00015 0.79322 D20 2.86124 0.00001 0.00000 0.00033 0.00033 2.86157 D21 -0.64288 0.00000 0.00000 -0.00002 -0.00002 -0.64290 D22 -2.16305 0.00000 0.00000 0.00007 0.00007 -2.16298 D23 -0.09488 0.00001 0.00000 0.00025 0.00025 -0.09463 D24 2.68418 -0.00001 0.00000 -0.00009 -0.00009 2.68408 D25 -0.02618 0.00000 0.00000 0.00018 0.00018 -0.02600 D26 3.12053 0.00000 0.00000 0.00015 0.00015 3.12068 D27 3.13330 0.00000 0.00000 0.00018 0.00018 3.13348 D28 -0.00317 0.00000 0.00000 0.00015 0.00015 -0.00302 D29 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D30 -3.13672 0.00000 0.00000 0.00003 0.00003 -3.13670 D31 3.13665 0.00000 0.00000 0.00005 0.00005 3.13670 D32 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D33 0.02610 0.00000 0.00000 -0.00010 -0.00010 0.02600 D34 -3.13342 0.00000 0.00000 -0.00006 -0.00006 -3.13348 D35 -3.12058 0.00000 0.00000 -0.00010 -0.00010 -3.12068 D36 0.00309 0.00000 0.00000 -0.00007 -0.00007 0.00302 D37 -1.02218 0.00000 0.00000 0.00042 0.00042 -1.02176 D38 1.16042 0.00000 0.00000 0.00043 0.00043 1.16084 D39 2.68107 0.00000 0.00000 0.00045 0.00045 2.68151 D40 -1.41953 0.00000 0.00000 0.00046 0.00046 -1.41907 D41 0.87959 -0.00001 0.00000 0.00014 0.00014 0.87973 D42 3.06218 0.00000 0.00000 0.00015 0.00015 3.06233 D43 1.34662 0.00000 0.00000 0.00018 0.00018 1.34680 D44 -2.75398 0.00000 0.00000 0.00019 0.00019 -2.75379 D45 1.02220 -0.00001 0.00000 -0.00044 -0.00044 1.02176 D46 -1.16032 -0.00001 0.00000 -0.00052 -0.00052 -1.16084 D47 -2.68125 0.00000 0.00000 -0.00027 -0.00027 -2.68151 D48 1.41942 0.00000 0.00000 -0.00035 -0.00035 1.41907 D49 -0.87959 0.00000 0.00000 -0.00014 -0.00014 -0.87973 D50 -3.06211 0.00000 0.00000 -0.00022 -0.00022 -3.06233 D51 -1.34671 0.00000 0.00000 -0.00009 -0.00009 -1.34680 D52 2.75396 0.00000 0.00000 -0.00017 -0.00017 2.75379 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001379 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-2.534627D-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(1,14) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3743 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0899 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4239 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4257 -DE/DX = 0.0 ! ! R15 R(11,14) 2.3678 -DE/DX = 0.0 ! ! R16 R(11,15) 2.479 -DE/DX = 0.0 ! ! R17 R(11,17) 2.3681 -DE/DX = 0.0 ! ! R18 R(11,19) 2.4794 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0859 -DE/DX = 0.0 ! ! R20 R(14,16) 1.084 -DE/DX = 0.0 ! ! R21 R(17,18) 1.084 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.977 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.8183 -DE/DX = 0.0 ! ! A3 A(6,1,14) 121.3785 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9771 -DE/DX = 0.0 ! ! A5 A(1,2,17) 119.8174 -DE/DX = 0.0 ! ! A6 A(3,2,17) 121.3782 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4125 -DE/DX = 0.0 ! ! A8 A(2,3,7) 117.1424 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.4375 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.594 -DE/DX = 0.0 ! ! A11 A(3,4,8) 121.6237 -DE/DX = 0.0 ! ! A12 A(5,4,8) 117.7816 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.7815 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.6236 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4125 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.1429 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.437 -DE/DX = 0.0 ! ! A19 A(12,11,13) 128.5814 -DE/DX = 0.0 ! ! A20 A(12,11,14) 113.6002 -DE/DX = 0.0 ! ! A21 A(12,11,15) 139.3185 -DE/DX = 0.0 ! ! A22 A(12,11,17) 113.5988 -DE/DX = 0.0 ! ! A23 A(12,11,19) 139.3135 -DE/DX = 0.0 ! ! A24 A(13,11,14) 107.0959 -DE/DX = 0.0 ! ! A25 A(13,11,15) 84.413 -DE/DX = 0.0 ! ! A26 A(13,11,17) 107.0883 -DE/DX = 0.0 ! ! A27 A(13,11,19) 84.4127 -DE/DX = 0.0 ! ! A28 A(14,11,17) 73.2876 -DE/DX = 0.0 ! ! A29 A(14,11,19) 67.9962 -DE/DX = 0.0 ! ! A30 A(15,11,17) 67.9992 -DE/DX = 0.0 ! ! A31 A(15,11,19) 52.2897 -DE/DX = 0.0 ! ! A32 A(1,14,11) 91.3574 -DE/DX = 0.0 ! ! A33 A(1,14,15) 124.1586 -DE/DX = 0.0 ! ! A34 A(1,14,16) 121.1862 -DE/DX = 0.0 ! ! A35 A(11,14,16) 113.3368 -DE/DX = 0.0 ! ! A36 A(15,14,16) 111.7785 -DE/DX = 0.0 ! ! A37 A(2,17,11) 91.3484 -DE/DX = 0.0 ! ! A38 A(2,17,18) 121.1922 -DE/DX = 0.0 ! ! A39 A(2,17,19) 124.15 -DE/DX = 0.0 ! ! A40 A(11,17,18) 113.3184 -DE/DX = 0.0 ! ! A41 A(18,17,19) 111.7886 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0116 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) -169.7425 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 169.7267 -DE/DX = 0.0 ! ! D4 D(14,1,2,17) -0.0042 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4509 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.5338 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) -171.0208 -DE/DX = 0.0 ! ! D8 D(14,1,6,10) 9.9639 -DE/DX = 0.0 ! ! D9 D(2,1,14,11) -45.4431 -DE/DX = 0.0 ! ! D10 D(2,1,14,15) 36.8334 -DE/DX = 0.0 ! ! D11 D(2,1,14,16) -163.9668 -DE/DX = 0.0 ! ! D12 D(6,1,14,11) 123.938 -DE/DX = 0.0 ! ! D13 D(6,1,14,15) -153.7856 -DE/DX = 0.0 ! ! D14 D(6,1,14,16) 5.4142 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4684 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -179.5143 -DE/DX = 0.0 ! ! D17 D(17,2,3,4) 171.0307 -DE/DX = 0.0 ! ! D18 D(17,2,3,7) -9.952 -DE/DX = 0.0 ! ! D19 D(1,2,17,11) 45.4399 -DE/DX = 0.0 ! ! D20 D(1,2,17,18) 163.9371 -DE/DX = 0.0 ! ! D21 D(1,2,17,19) -36.8346 -DE/DX = 0.0 ! ! D22 D(3,2,17,11) -123.9335 -DE/DX = 0.0 ! ! D23 D(3,2,17,18) -5.4363 -DE/DX = 0.0 ! ! D24 D(3,2,17,19) 153.792 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4999 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) 178.7934 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 179.525 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) -0.1816 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0011 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -179.7209 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.7166 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.0033 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4952 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.5318 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -178.7958 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.1772 -DE/DX = 0.0 ! ! D37 D(12,11,14,1) -58.5664 -DE/DX = 0.0 ! ! D38 D(12,11,14,16) 66.4869 -DE/DX = 0.0 ! ! D39 D(13,11,14,1) 153.6138 -DE/DX = 0.0 ! ! D40 D(13,11,14,16) -81.3329 -DE/DX = 0.0 ! ! D41 D(17,11,14,1) 50.3967 -DE/DX = 0.0 ! ! D42 D(17,11,14,16) 175.45 -DE/DX = 0.0 ! ! D43 D(19,11,14,1) 77.1556 -DE/DX = 0.0 ! ! D44 D(19,11,14,16) -157.7912 -DE/DX = 0.0 ! ! D45 D(12,11,17,2) 58.5678 -DE/DX = 0.0 ! ! D46 D(12,11,17,18) -66.4814 -DE/DX = 0.0 ! ! D47 D(13,11,17,2) -153.6242 -DE/DX = 0.0 ! ! D48 D(13,11,17,18) 81.3266 -DE/DX = 0.0 ! ! D49 D(14,11,17,2) -50.3971 -DE/DX = 0.0 ! ! D50 D(14,11,17,18) -175.4463 -DE/DX = 0.0 ! ! D51 D(15,11,17,2) -77.1605 -DE/DX = 0.0 ! ! D52 D(15,11,17,18) 157.7903 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.594426 2.368421 0.067937 2 6 0 -2.594359 3.828279 0.067950 3 6 0 -1.448768 4.511868 0.654513 4 6 0 -0.397494 3.822230 1.159512 5 6 0 -0.397495 2.374253 1.159370 6 6 0 -1.448773 1.684714 0.654258 7 1 0 -1.466582 5.601614 0.654613 8 1 0 0.469310 4.330023 1.581272 9 1 0 0.469334 1.866377 1.580982 10 1 0 -1.466529 0.594968 0.654052 11 16 0 -5.061269 3.098214 1.083546 12 8 0 -4.672969 3.098193 2.453512 13 8 0 -6.376014 3.098354 0.532049 14 6 0 -3.735672 1.685108 -0.277499 15 1 0 -4.428181 2.005941 -1.049923 16 1 0 -3.851860 0.632697 -0.045053 17 6 0 -3.735562 4.511706 -0.277571 18 1 0 -3.851984 5.563983 -0.044749 19 1 0 -4.427933 4.190818 -1.050088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459858 0.000000 3 C 2.500194 1.457302 0.000000 4 C 2.851597 2.453112 1.354918 0.000000 5 C 2.453113 2.851596 2.435047 1.447977 0.000000 6 C 1.457309 2.500199 2.827154 2.435045 1.354912 7 H 3.474156 2.181919 1.089892 2.136371 3.437090 8 H 3.940120 3.453688 2.137983 1.089534 2.180456 9 H 3.453691 3.940119 3.396481 2.180456 1.089535 10 H 2.181930 3.474164 3.916940 3.437084 2.136360 11 S 2.765750 2.765877 3.902903 4.720251 4.720239 12 O 3.247134 3.247237 3.953523 4.525301 4.525325 13 O 3.879254 3.879316 5.127453 6.054784 6.054795 14 C 1.374294 2.452573 3.753551 4.216127 3.699046 15 H 2.177995 2.816640 4.249903 4.942362 4.611188 16 H 2.146310 3.435960 4.616515 4.853529 4.051702 17 C 2.452598 1.374337 2.469455 3.699092 4.216183 18 H 3.435952 2.146390 2.715025 4.051845 4.853635 19 H 2.816533 2.177943 3.447341 4.611142 4.942271 6 7 8 9 10 6 C 0.000000 7 H 3.916941 0.000000 8 H 3.396477 2.494658 0.000000 9 H 2.137979 4.307891 2.463646 0.000000 10 H 1.089891 5.006646 4.307882 2.494643 0.000000 11 S 3.902870 4.401451 5.687916 5.687920 4.401461 12 O 3.953565 4.447929 5.359220 5.359287 4.448084 13 O 5.127477 5.512155 7.033942 7.033976 5.512247 14 C 2.469429 4.621322 5.304006 4.600966 2.684251 15 H 3.447360 4.960381 6.025775 5.561186 3.696723 16 H 2.714885 5.556008 5.915037 4.778983 2.485956 17 C 3.753611 2.684239 4.601006 5.304068 4.621393 18 H 4.616575 2.486095 4.779140 5.915157 5.556062 19 H 4.249794 3.696749 5.561153 6.025677 4.960256 11 12 13 14 15 11 S 0.000000 12 O 1.423932 0.000000 13 O 1.425729 2.567564 0.000000 14 C 2.367809 3.214616 3.102263 0.000000 15 H 2.479022 3.677906 2.736796 1.085883 0.000000 16 H 2.969037 3.604957 3.575453 1.084020 1.796583 17 C 2.368142 3.214897 3.102424 2.826598 2.712030 18 H 2.969080 3.604920 3.575297 3.887592 3.741930 19 H 2.479373 3.678190 2.737089 2.711955 2.184877 16 17 18 19 16 H 0.000000 17 C 3.887711 0.000000 18 H 4.931286 1.083996 0.000000 19 H 3.741949 1.085877 1.796665 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 0.656050 -0.729871 -0.645167 2 6 0 0.656117 0.729987 -0.645154 3 6 0 1.801708 1.413576 -0.058591 4 6 0 2.852982 0.723938 0.446408 5 6 0 2.852981 -0.724039 0.446266 6 6 0 1.801703 -1.413578 -0.058846 7 1 0 1.783894 2.503322 -0.058491 8 1 0 3.719786 1.231731 0.868168 9 1 0 3.719810 -1.231915 0.867878 10 1 0 1.783947 -2.503324 -0.059052 11 16 0 -1.810793 -0.000078 0.370442 12 8 0 -1.422493 -0.000099 1.740408 13 8 0 -3.125538 0.000062 -0.181055 14 6 0 -0.485196 -1.413184 -0.990603 15 1 0 -1.177705 -1.092351 -1.763027 16 1 0 -0.601384 -2.465595 -0.758157 17 6 0 -0.485086 1.413414 -0.990675 18 1 0 -0.601508 2.465691 -0.757853 19 1 0 -1.177457 1.092526 -1.763192 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052752 0.7010885 0.6545968 1|1| IMPERIAL COLLEGE-CHWS-135|FTS|RPM6|ZDO|C8H8O2S1|YF2715|15-Dec-201 7|0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultraf ine||Title Card Required||0,1|C,-2.59442593,2.36842102,0.06793743|C,-2 .59435893,3.82827902,0.06795043|C,-1.44876793,4.51186802,0.65451343|C, -0.39749393,3.82223002,1.15951243|C,-0.39749493,2.37425302,1.15937043| C,-1.44877293,1.68471402,0.65425843|H,-1.46658193,5.60161402,0.6546134 3|H,0.46931007,4.33002302,1.58127243|H,0.46933407,1.86637702,1.5809824 3|H,-1.46652893,0.59496802,0.65405243|S,-5.06126893,3.09821402,1.08354 643|O,-4.67296893,3.09819302,2.45351243|O,-6.37601393,3.09835402,0.532 04943|C,-3.73567193,1.68510802,-0.27749857|H,-4.42818093,2.00594102,-1 .04992257|H,-3.85185993,0.63269702,-0.04505257|C,-3.73556193,4.5117060 2,-0.27757057|H,-3.85198393,5.56398302,-0.04474857|H,-4.42793293,4.190 81802,-1.05008757||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040018|RMS D=3.755e-009|RMSF=1.334e-005|Dipole=1.2683426,-0.0002064,-0.7679213|Po lar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C8H8O2S1)]||@ WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD) Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 20:03:20 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheTS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.59442593,2.36842102,0.06793743 C,0,-2.59435893,3.82827902,0.06795043 C,0,-1.44876793,4.51186802,0.65451343 C,0,-0.39749393,3.82223002,1.15951243 C,0,-0.39749493,2.37425302,1.15937043 C,0,-1.44877293,1.68471402,0.65425843 H,0,-1.46658193,5.60161402,0.65461343 H,0,0.46931007,4.33002302,1.58127243 H,0,0.46933407,1.86637702,1.58098243 H,0,-1.46652893,0.59496802,0.65405243 S,0,-5.06126893,3.09821402,1.08354643 O,0,-4.67296893,3.09819302,2.45351243 O,0,-6.37601393,3.09835402,0.53204943 C,0,-3.73567193,1.68510802,-0.27749857 H,0,-4.42818093,2.00594102,-1.04992257 H,0,-3.85185993,0.63269702,-0.04505257 C,0,-3.73556193,4.51170602,-0.27757057 H,0,-3.85198393,5.56398302,-0.04474857 H,0,-4.42793293,4.19081802,-1.05008757 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(1,14) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4239 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4257 calculate D2E/DX2 analytically ! ! R15 R(11,14) 2.3678 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.479 calculate D2E/DX2 analytically ! ! R17 R(11,17) 2.3681 calculate D2E/DX2 analytically ! ! R18 R(11,19) 2.4794 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0859 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.084 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.084 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.0859 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.977 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 119.8183 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 121.3785 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9771 calculate D2E/DX2 analytically ! ! A5 A(1,2,17) 119.8174 calculate D2E/DX2 analytically ! ! A6 A(3,2,17) 121.3782 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4125 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 117.1424 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 121.4375 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.594 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 121.6237 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 117.7816 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5942 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.7815 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.6236 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4125 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.1429 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.437 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 128.5814 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 113.6002 calculate D2E/DX2 analytically ! ! A21 A(12,11,15) 139.3185 calculate D2E/DX2 analytically ! ! A22 A(12,11,17) 113.5988 calculate D2E/DX2 analytically ! ! A23 A(12,11,19) 139.3135 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 107.0959 calculate D2E/DX2 analytically ! ! A25 A(13,11,15) 84.413 calculate D2E/DX2 analytically ! ! A26 A(13,11,17) 107.0883 calculate D2E/DX2 analytically ! ! A27 A(13,11,19) 84.4127 calculate D2E/DX2 analytically ! ! A28 A(14,11,17) 73.2876 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 67.9962 calculate D2E/DX2 analytically ! ! A30 A(15,11,17) 67.9992 calculate D2E/DX2 analytically ! ! A31 A(15,11,19) 52.2897 calculate D2E/DX2 analytically ! ! A32 A(1,14,11) 91.3574 calculate D2E/DX2 analytically ! ! A33 A(1,14,15) 124.1586 calculate D2E/DX2 analytically ! ! A34 A(1,14,16) 121.1862 calculate D2E/DX2 analytically ! ! A35 A(11,14,16) 113.3368 calculate D2E/DX2 analytically ! ! A36 A(15,14,16) 111.7785 calculate D2E/DX2 analytically ! ! A37 A(2,17,11) 91.3484 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 121.1922 calculate D2E/DX2 analytically ! ! A39 A(2,17,19) 124.15 calculate D2E/DX2 analytically ! ! A40 A(11,17,18) 113.3184 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 111.7886 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0116 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,17) -169.7425 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 169.7267 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,17) -0.0042 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4509 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.5338 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) -171.0208 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,10) 9.9639 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,11) -45.4431 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,15) 36.8334 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,16) -163.9668 calculate D2E/DX2 analytically ! ! D12 D(6,1,14,11) 123.938 calculate D2E/DX2 analytically ! ! D13 D(6,1,14,15) -153.7856 calculate D2E/DX2 analytically ! ! D14 D(6,1,14,16) 5.4142 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4684 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -179.5143 calculate D2E/DX2 analytically ! ! D17 D(17,2,3,4) 171.0307 calculate D2E/DX2 analytically ! ! D18 D(17,2,3,7) -9.952 calculate D2E/DX2 analytically ! ! D19 D(1,2,17,11) 45.4399 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,18) 163.9371 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,19) -36.8346 calculate D2E/DX2 analytically ! ! D22 D(3,2,17,11) -123.9335 calculate D2E/DX2 analytically ! ! D23 D(3,2,17,18) -5.4363 calculate D2E/DX2 analytically ! ! D24 D(3,2,17,19) 153.792 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4999 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,8) 178.7934 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) 179.525 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,8) -0.1816 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0011 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -179.7209 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.7166 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) -0.0033 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4952 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.5318 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -178.7958 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.1772 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,1) -58.5664 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,16) 66.4869 calculate D2E/DX2 analytically ! ! D39 D(13,11,14,1) 153.6138 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,16) -81.3329 calculate D2E/DX2 analytically ! ! D41 D(17,11,14,1) 50.3967 calculate D2E/DX2 analytically ! ! D42 D(17,11,14,16) 175.45 calculate D2E/DX2 analytically ! ! D43 D(19,11,14,1) 77.1556 calculate D2E/DX2 analytically ! ! D44 D(19,11,14,16) -157.7912 calculate D2E/DX2 analytically ! ! D45 D(12,11,17,2) 58.5678 calculate D2E/DX2 analytically ! ! D46 D(12,11,17,18) -66.4814 calculate D2E/DX2 analytically ! ! D47 D(13,11,17,2) -153.6242 calculate D2E/DX2 analytically ! ! D48 D(13,11,17,18) 81.3266 calculate D2E/DX2 analytically ! ! D49 D(14,11,17,2) -50.3971 calculate D2E/DX2 analytically ! ! D50 D(14,11,17,18) -175.4463 calculate D2E/DX2 analytically ! ! D51 D(15,11,17,2) -77.1605 calculate D2E/DX2 analytically ! ! D52 D(15,11,17,18) 157.7903 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 -2.594426 2.368421 0.067937 2 6 0 -2.594359 3.828279 0.067950 3 6 0 -1.448768 4.511868 0.654513 4 6 0 -0.397494 3.822230 1.159512 5 6 0 -0.397495 2.374253 1.159370 6 6 0 -1.448773 1.684714 0.654258 7 1 0 -1.466582 5.601614 0.654613 8 1 0 0.469310 4.330023 1.581272 9 1 0 0.469334 1.866377 1.580982 10 1 0 -1.466529 0.594968 0.654052 11 16 0 -5.061269 3.098214 1.083546 12 8 0 -4.672969 3.098193 2.453512 13 8 0 -6.376014 3.098354 0.532049 14 6 0 -3.735672 1.685108 -0.277499 15 1 0 -4.428181 2.005941 -1.049923 16 1 0 -3.851860 0.632697 -0.045053 17 6 0 -3.735562 4.511706 -0.277571 18 1 0 -3.851984 5.563983 -0.044749 19 1 0 -4.427933 4.190818 -1.050088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459858 0.000000 3 C 2.500194 1.457302 0.000000 4 C 2.851597 2.453112 1.354918 0.000000 5 C 2.453113 2.851596 2.435047 1.447977 0.000000 6 C 1.457309 2.500199 2.827154 2.435045 1.354912 7 H 3.474156 2.181919 1.089892 2.136371 3.437090 8 H 3.940120 3.453688 2.137983 1.089534 2.180456 9 H 3.453691 3.940119 3.396481 2.180456 1.089535 10 H 2.181930 3.474164 3.916940 3.437084 2.136360 11 S 2.765750 2.765877 3.902903 4.720251 4.720239 12 O 3.247134 3.247237 3.953523 4.525301 4.525325 13 O 3.879254 3.879316 5.127453 6.054784 6.054795 14 C 1.374294 2.452573 3.753551 4.216127 3.699046 15 H 2.177995 2.816640 4.249903 4.942362 4.611188 16 H 2.146310 3.435960 4.616515 4.853529 4.051702 17 C 2.452598 1.374337 2.469455 3.699092 4.216183 18 H 3.435952 2.146390 2.715025 4.051845 4.853635 19 H 2.816533 2.177943 3.447341 4.611142 4.942271 6 7 8 9 10 6 C 0.000000 7 H 3.916941 0.000000 8 H 3.396477 2.494658 0.000000 9 H 2.137979 4.307891 2.463646 0.000000 10 H 1.089891 5.006646 4.307882 2.494643 0.000000 11 S 3.902870 4.401451 5.687916 5.687920 4.401461 12 O 3.953565 4.447929 5.359220 5.359287 4.448084 13 O 5.127477 5.512155 7.033942 7.033976 5.512247 14 C 2.469429 4.621322 5.304006 4.600966 2.684251 15 H 3.447360 4.960381 6.025775 5.561186 3.696723 16 H 2.714885 5.556008 5.915037 4.778983 2.485956 17 C 3.753611 2.684239 4.601006 5.304068 4.621393 18 H 4.616575 2.486095 4.779140 5.915157 5.556062 19 H 4.249794 3.696749 5.561153 6.025677 4.960256 11 12 13 14 15 11 S 0.000000 12 O 1.423932 0.000000 13 O 1.425729 2.567564 0.000000 14 C 2.367809 3.214616 3.102263 0.000000 15 H 2.479022 3.677906 2.736796 1.085883 0.000000 16 H 2.969037 3.604957 3.575453 1.084020 1.796583 17 C 2.368142 3.214897 3.102424 2.826598 2.712030 18 H 2.969080 3.604920 3.575297 3.887592 3.741930 19 H 2.479373 3.678190 2.737089 2.711955 2.184877 16 17 18 19 16 H 0.000000 17 C 3.887711 0.000000 18 H 4.931286 1.083996 0.000000 19 H 3.741949 1.085877 1.796665 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 0.656050 -0.729871 -0.645167 2 6 0 0.656117 0.729987 -0.645154 3 6 0 1.801708 1.413576 -0.058591 4 6 0 2.852982 0.723938 0.446408 5 6 0 2.852981 -0.724039 0.446266 6 6 0 1.801703 -1.413578 -0.058846 7 1 0 1.783894 2.503322 -0.058491 8 1 0 3.719786 1.231731 0.868168 9 1 0 3.719810 -1.231915 0.867878 10 1 0 1.783947 -2.503324 -0.059052 11 16 0 -1.810793 -0.000078 0.370442 12 8 0 -1.422493 -0.000099 1.740408 13 8 0 -3.125538 0.000062 -0.181055 14 6 0 -0.485196 -1.413184 -0.990603 15 1 0 -1.177705 -1.092351 -1.763027 16 1 0 -0.601384 -2.465595 -0.758157 17 6 0 -0.485086 1.413414 -0.990675 18 1 0 -0.601508 2.465691 -0.757853 19 1 0 -1.177457 1.092526 -1.763192 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052752 0.7010885 0.6545968 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7089025860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheTS.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) = 0.400176310245E-02 A.U. after 2 cycles NFock= 1 Conv=0.50D-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=5.65D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=9.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.74D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.12D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.08D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.69D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.75D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.88D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.31D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.11D-08 Max=3.40D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.09D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10951 -1.09179 -1.03167 -0.99734 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73674 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53718 -0.53272 -0.52194 -0.51226 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05485 -0.01559 0.01624 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13076 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15965 0.16993 0.17579 0.18356 0.19662 Alpha virt. eigenvalues -- 0.19751 0.20191 0.20424 0.20817 0.21387 Alpha virt. eigenvalues -- 0.21510 0.21531 0.22059 0.28953 0.29293 Alpha virt. eigenvalues -- 0.30122 0.30210 0.33741 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948813 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948819 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172171 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125519 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125519 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172172 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844512 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849772 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849772 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844515 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.659571 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643910 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.672912 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412635 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824279 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834111 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.412588 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834116 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.824293 Mulliken charges: 1 1 C 0.051187 2 C 0.051181 3 C -0.172171 4 C -0.125519 5 C -0.125519 6 C -0.172172 7 H 0.155488 8 H 0.150228 9 H 0.150228 10 H 0.155485 11 S 1.340429 12 O -0.643910 13 O -0.672912 14 C -0.412635 15 H 0.175721 16 H 0.165889 17 C -0.412588 18 H 0.165884 19 H 0.175707 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051187 2 C 0.051181 3 C -0.016683 4 C 0.024710 5 C 0.024709 6 C -0.016687 11 S 1.340429 12 O -0.643910 13 O -0.672912 14 C -0.071026 17 C -0.070997 APT charges: 1 1 C -0.082074 2 C -0.082017 3 C -0.166453 4 C -0.161575 5 C -0.161585 6 C -0.166426 7 H 0.179002 8 H 0.190467 9 H 0.190467 10 H 0.179003 11 S 1.671719 12 O -0.792572 13 O -0.955854 14 C -0.264642 15 H 0.123267 16 H 0.220293 17 C -0.264604 18 H 0.220269 19 H 0.123265 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.082074 2 C -0.082017 3 C 0.012549 4 C 0.028892 5 C 0.028883 6 C 0.012577 11 S 1.671719 12 O -0.792572 13 O -0.955854 14 C 0.078918 17 C 0.078929 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2238 Y= -0.0005 Z= -1.9519 Tot= 3.7686 N-N= 3.377089025860D+02 E-N=-6.035167009373D+02 KE=-3.434113632595D+01 Exact polarizability: 160.788 0.001 107.382 19.747 -0.005 61.766 Approx polarizability: 131.066 -0.004 83.344 27.271 -0.002 56.613 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -486.7631 -1.3347 -0.1408 -0.0181 0.7699 1.3694 Low frequencies --- 3.0226 73.6373 77.7368 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2440436 77.6337710 29.4478610 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -486.7631 73.6373 77.7368 Red. masses -- 5.9702 7.6310 6.2028 Frc consts -- 0.8334 0.0244 0.0221 IR Inten -- 10.2047 3.4725 1.5983 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 -0.06 -0.04 0.13 5 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 0.07 -0.04 -0.13 6 6 0.02 -0.01 0.03 -0.10 0.00 0.02 0.11 -0.05 -0.21 7 1 0.02 0.02 0.02 -0.09 0.00 0.00 -0.20 -0.05 0.39 8 1 0.01 -0.01 0.01 -0.26 0.00 0.35 -0.12 -0.04 0.24 9 1 0.01 0.01 0.01 -0.26 0.00 0.35 0.12 -0.04 -0.24 10 1 0.02 -0.02 0.02 -0.08 0.00 -0.01 0.20 -0.05 -0.39 11 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 12 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 13 8 -0.04 0.00 -0.03 -0.03 0.00 0.25 0.00 -0.16 0.00 14 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 15 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.05 16 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 0.10 -0.08 -0.10 17 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 -0.05 -0.07 0.05 18 1 0.27 0.20 -0.38 -0.05 -0.01 -0.17 -0.10 -0.08 0.10 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 -- 98.0379 149.9461 165.3998 Red. masses -- 6.5292 10.1519 4.0966 Frc consts -- 0.0370 0.1345 0.0660 IR Inten -- 4.4759 4.9902 16.5013 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 1 -0.28 -0.01 0.16 -0.03 0.00 -0.21 0.08 0.00 -0.23 8 1 -0.16 0.14 0.13 -0.25 0.00 0.25 0.10 0.02 -0.25 9 1 0.16 0.14 -0.13 -0.25 0.00 0.25 -0.10 0.02 0.25 10 1 0.28 -0.01 -0.16 -0.03 0.00 -0.21 -0.08 0.00 0.23 11 16 0.00 0.01 0.00 0.21 0.00 0.17 0.00 -0.08 0.00 12 8 0.00 -0.12 0.00 -0.17 0.00 0.27 0.00 0.15 0.00 13 8 0.00 0.45 0.00 0.38 0.00 -0.25 0.00 0.11 0.00 14 6 0.09 -0.18 0.04 -0.08 0.00 -0.04 0.12 -0.05 -0.25 15 1 0.01 -0.22 0.10 -0.17 0.00 0.03 0.11 0.07 -0.18 16 1 0.17 -0.18 0.07 -0.06 0.00 -0.03 0.14 -0.08 -0.40 17 6 -0.09 -0.18 -0.04 -0.08 0.00 -0.04 -0.12 -0.05 0.25 18 1 -0.17 -0.18 -0.07 -0.06 0.00 -0.03 -0.14 -0.08 0.40 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 -- 227.6266 241.4621 287.6729 Red. masses -- 5.2909 13.2185 3.8443 Frc consts -- 0.1615 0.4541 0.1874 IR Inten -- 5.2525 83.8456 24.9074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.15 0.04 -0.11 -0.03 -0.03 -0.01 -0.01 2 6 -0.13 0.01 0.15 -0.04 -0.11 0.03 -0.03 0.01 -0.01 3 6 -0.14 0.01 0.18 -0.06 -0.04 -0.04 0.04 -0.01 -0.11 4 6 0.01 0.00 -0.15 -0.01 0.02 -0.06 -0.03 0.00 0.05 5 6 0.01 0.00 -0.15 0.01 0.02 0.06 -0.03 0.00 0.05 6 6 -0.14 -0.01 0.18 0.06 -0.04 0.04 0.04 0.01 -0.11 7 1 -0.24 0.00 0.37 -0.09 -0.04 -0.10 0.12 -0.01 -0.26 8 1 0.09 0.00 -0.32 0.01 0.07 -0.15 -0.06 0.00 0.11 9 1 0.09 0.00 -0.32 -0.01 0.07 0.15 -0.06 0.00 0.11 10 1 -0.24 0.00 0.37 0.09 -0.04 0.10 0.12 0.01 -0.26 11 16 0.06 0.00 0.01 0.00 0.50 0.00 -0.08 0.00 0.02 12 8 0.20 0.00 -0.04 0.00 -0.28 0.00 0.20 0.00 -0.08 13 8 0.16 0.00 -0.19 0.00 -0.27 0.00 0.01 0.00 -0.17 14 6 -0.04 -0.05 -0.03 0.15 -0.15 -0.19 -0.01 -0.13 0.18 15 1 -0.02 -0.01 -0.03 -0.02 -0.05 0.03 -0.15 -0.28 0.25 16 1 -0.02 -0.07 -0.11 0.17 -0.17 -0.30 0.11 -0.11 0.33 17 6 -0.04 0.05 -0.03 -0.15 -0.15 0.19 -0.01 0.13 0.18 18 1 -0.02 0.07 -0.11 -0.17 -0.17 0.30 0.11 0.11 0.33 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 -- 366.2046 410.2459 442.5188 Red. masses -- 3.6344 2.5419 2.6366 Frc consts -- 0.2872 0.2521 0.3042 IR Inten -- 43.5238 0.5065 0.9953 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 -0.07 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 1 0.10 0.02 -0.13 0.12 0.02 0.15 0.20 0.01 -0.14 8 1 0.02 0.00 0.04 0.19 -0.14 -0.29 -0.22 -0.10 0.49 9 1 0.03 0.00 0.04 -0.19 -0.14 0.29 0.22 -0.10 -0.49 10 1 0.10 -0.02 -0.13 -0.12 0.02 -0.15 -0.20 0.01 0.14 11 16 -0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 12 8 0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 0.22 -0.04 0.11 -0.04 0.07 0.11 -0.03 -0.02 15 1 0.05 0.46 -0.06 -0.06 -0.26 0.14 0.10 -0.13 -0.04 16 1 -0.27 0.21 -0.21 0.35 -0.06 0.17 0.21 -0.03 0.03 17 6 -0.07 -0.22 -0.04 -0.11 -0.04 -0.07 -0.11 -0.03 0.02 18 1 -0.27 -0.21 -0.21 -0.35 -0.06 -0.18 -0.21 -0.03 -0.03 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 -- 449.2847 486.3358 558.3711 Red. masses -- 2.9832 4.8317 6.7788 Frc consts -- 0.3548 0.6733 1.2452 IR Inten -- 47.1125 0.3607 1.1511 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 0.00 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 1 0.24 0.03 -0.49 0.08 0.10 -0.02 -0.06 0.33 0.03 8 1 0.02 -0.01 -0.06 0.17 -0.02 0.19 -0.14 -0.20 -0.05 9 1 0.01 0.01 -0.05 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 10 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 -0.06 -0.33 0.03 11 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 13 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 14 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 0.14 0.05 0.08 15 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 16 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 17 6 0.00 0.03 -0.04 0.12 -0.17 0.06 0.14 -0.05 0.08 18 1 0.06 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 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 -- 708.2637 729.4638 741.3696 Red. masses -- 3.1355 1.1333 1.0747 Frc consts -- 0.9267 0.3553 0.3480 IR Inten -- 0.0284 3.3564 0.0048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.03 0.26 0.00 0.00 0.01 -0.01 0.00 0.02 2 6 0.12 0.03 -0.26 0.00 0.00 0.01 0.01 0.00 -0.02 3 6 0.00 0.02 0.04 -0.02 -0.01 0.02 -0.01 0.00 -0.01 4 6 0.04 0.00 -0.06 -0.01 0.00 0.01 -0.02 -0.01 0.00 5 6 -0.04 0.00 0.06 -0.01 0.00 0.01 0.02 -0.01 0.00 6 6 0.00 0.02 -0.04 -0.02 0.01 0.02 0.01 0.00 0.01 7 1 -0.20 0.01 0.53 0.09 0.00 -0.22 0.02 0.00 -0.06 8 1 0.06 -0.03 -0.07 0.09 0.00 -0.21 -0.02 0.01 0.00 9 1 -0.06 -0.03 0.07 0.09 0.00 -0.21 0.02 0.01 0.01 10 1 0.20 0.01 -0.53 0.09 0.00 -0.22 -0.02 0.00 0.06 11 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 -0.01 0.00 12 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 0.02 -0.04 -0.03 0.02 -0.02 -0.05 -0.02 0.01 0.04 15 1 0.16 0.06 -0.12 0.27 -0.15 -0.31 -0.28 0.17 0.34 16 1 -0.02 -0.06 -0.17 -0.18 0.10 0.38 0.23 -0.13 -0.45 17 6 -0.02 -0.04 0.03 0.02 0.02 -0.05 0.02 0.01 -0.04 18 1 0.02 -0.06 0.17 -0.19 -0.10 0.38 -0.22 -0.13 0.45 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 -- 813.0228 820.6289 859.5090 Red. masses -- 1.2593 5.6164 2.7384 Frc consts -- 0.4905 2.2285 1.1919 IR Inten -- 73.9645 2.3841 6.3482 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 1 0.12 0.00 -0.26 -0.06 -0.20 -0.09 -0.20 -0.14 -0.09 8 1 0.24 0.00 -0.49 0.29 0.05 0.14 -0.14 0.10 0.00 9 1 0.24 0.00 -0.49 -0.29 0.05 -0.14 -0.14 -0.10 0.00 10 1 0.12 0.00 -0.26 0.06 -0.20 0.09 -0.20 0.14 -0.09 11 16 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 12 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 14 6 0.00 0.03 0.02 0.14 0.05 0.08 0.10 0.10 0.03 15 1 -0.20 0.04 0.20 0.22 0.26 0.07 0.13 -0.14 -0.07 16 1 0.13 -0.02 -0.11 0.06 0.03 -0.09 0.53 0.03 -0.04 17 6 0.00 -0.03 0.02 -0.14 0.05 -0.08 0.10 -0.10 0.03 18 1 0.13 0.02 -0.11 -0.06 0.03 0.09 0.53 -0.03 -0.04 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 -- 894.3081 944.5340 955.8752 Red. masses -- 1.4650 1.5136 1.6194 Frc consts -- 0.6903 0.7956 0.8718 IR Inten -- 1.1316 5.6633 7.1871 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 1 -0.27 -0.03 0.48 0.13 0.06 -0.15 0.05 0.08 0.11 8 1 -0.16 0.03 0.31 -0.04 -0.04 0.22 -0.03 -0.14 0.20 9 1 0.16 0.03 -0.31 -0.04 0.04 0.22 0.02 -0.14 -0.20 10 1 0.27 -0.03 -0.48 0.13 -0.06 -0.15 -0.05 0.08 -0.12 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 14 6 -0.01 0.03 -0.01 -0.05 0.07 -0.07 0.04 -0.07 0.07 15 1 -0.14 -0.08 0.08 -0.30 -0.39 0.01 0.30 0.39 -0.01 16 1 0.11 0.02 0.06 0.31 0.05 0.20 -0.33 -0.06 -0.21 17 6 0.01 0.03 0.01 -0.05 -0.07 -0.07 -0.04 -0.07 -0.07 18 1 -0.11 0.02 -0.06 0.31 -0.05 0.20 0.33 -0.06 0.21 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 -- 956.6633 976.2007 985.6460 Red. masses -- 1.6690 2.9045 1.6946 Frc consts -- 0.8999 1.6308 0.9700 IR Inten -- 21.3451 194.9342 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.03 -0.02 -0.05 -0.01 0.00 0.03 2 6 -0.01 0.00 0.01 0.03 0.02 -0.05 0.01 0.00 -0.03 3 6 0.06 0.04 -0.08 -0.04 0.00 0.07 -0.05 -0.01 0.08 4 6 -0.02 0.01 0.07 0.02 -0.01 -0.04 0.06 0.00 -0.13 5 6 -0.02 -0.01 0.07 0.02 0.01 -0.04 -0.06 0.00 0.13 6 6 0.06 -0.04 -0.08 -0.04 0.00 0.07 0.05 -0.01 -0.08 7 1 -0.17 0.03 0.43 0.19 0.01 -0.30 0.15 -0.01 -0.33 8 1 0.19 -0.03 -0.32 -0.08 -0.01 0.17 -0.26 0.03 0.51 9 1 0.19 0.03 -0.32 -0.08 0.01 0.17 0.26 0.03 -0.51 10 1 -0.17 -0.03 0.43 0.19 -0.01 -0.30 -0.15 -0.01 0.33 11 16 0.01 0.00 -0.01 0.05 0.00 -0.04 0.00 0.00 0.00 12 8 0.03 0.00 0.09 0.07 0.00 0.20 0.00 0.00 0.00 13 8 -0.07 0.00 -0.04 -0.19 0.00 -0.10 0.00 0.00 0.00 14 6 -0.04 0.00 -0.02 -0.03 -0.05 0.05 -0.01 0.01 -0.01 15 1 0.04 -0.21 -0.16 0.25 0.06 -0.17 -0.02 -0.07 -0.03 16 1 0.18 -0.05 -0.07 0.02 -0.15 -0.39 0.06 0.00 0.02 17 6 -0.04 0.00 -0.02 -0.03 0.05 0.06 0.01 0.01 0.01 18 1 0.18 0.05 -0.07 0.02 0.15 -0.39 -0.06 0.00 -0.02 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 -- 1025.1308 1049.1418 1103.5251 Red. masses -- 1.7310 1.1965 1.8017 Frc consts -- 1.0718 0.7760 1.2927 IR Inten -- 38.4247 2.1932 3.3074 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 0.00 0.00 0.00 0.08 0.15 0.03 5 6 0.01 0.00 0.00 0.01 0.00 0.00 0.08 -0.15 0.03 6 6 0.01 -0.03 0.02 0.00 -0.01 0.01 -0.02 -0.06 -0.01 7 1 0.09 0.03 -0.05 -0.03 -0.01 0.01 -0.53 0.06 -0.27 8 1 0.02 -0.05 0.03 -0.01 0.03 -0.02 -0.02 0.31 -0.01 9 1 0.02 0.05 0.03 0.01 0.03 0.02 -0.02 -0.31 -0.01 10 1 0.09 -0.03 -0.05 0.03 -0.01 -0.01 -0.53 -0.06 -0.27 11 16 -0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 12 8 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 -0.02 0.04 -0.06 0.02 0.06 0.00 -0.01 0.01 15 1 0.30 -0.19 -0.35 0.32 -0.22 -0.38 0.05 0.03 -0.02 16 1 0.25 -0.14 -0.35 0.29 -0.11 -0.32 -0.04 -0.01 -0.03 17 6 -0.07 0.02 0.04 0.06 0.02 -0.06 0.00 0.01 0.01 18 1 0.25 0.15 -0.36 -0.29 -0.11 0.31 -0.04 0.01 -0.03 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 -- 1165.0190 1193.3605 1223.1813 Red. masses -- 1.3488 1.0583 17.7397 Frc consts -- 1.0786 0.8880 15.6379 IR Inten -- 11.2417 1.5578 220.8661 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 1 0.30 -0.06 0.15 0.26 0.02 0.13 0.00 0.01 0.02 8 1 -0.24 0.51 -0.11 -0.26 0.57 -0.13 -0.01 0.02 0.01 9 1 0.24 0.51 0.11 -0.26 -0.57 -0.13 -0.01 -0.02 0.01 10 1 -0.30 -0.05 -0.15 0.26 -0.02 0.13 0.00 -0.01 0.02 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 14 6 -0.01 -0.05 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 15 1 0.03 0.05 -0.01 -0.01 -0.04 -0.01 0.13 -0.13 -0.19 16 1 -0.17 -0.03 -0.06 0.03 0.00 0.00 0.05 -0.02 -0.02 17 6 0.01 -0.05 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 18 1 0.17 -0.03 0.06 0.03 0.00 0.00 0.05 0.02 -0.02 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 -- 1268.8203 1304.7058 1314.1131 Red. masses -- 1.3217 1.1456 1.1769 Frc consts -- 1.2537 1.1490 1.1975 IR Inten -- 0.0137 13.4137 56.0195 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 1 -0.61 -0.04 -0.29 0.00 0.02 0.00 0.18 0.02 0.09 8 1 -0.05 0.07 -0.02 -0.10 0.20 -0.05 0.05 -0.03 0.02 9 1 0.05 0.07 0.02 0.10 0.20 0.05 0.05 0.03 0.02 10 1 0.61 -0.04 0.29 0.00 0.02 0.00 0.18 -0.02 0.09 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.03 0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.00 15 1 0.05 0.12 0.00 0.15 0.39 0.02 0.19 0.45 0.00 16 1 -0.07 -0.01 0.00 0.43 0.01 0.28 0.38 0.01 0.26 17 6 0.00 -0.03 -0.01 0.01 0.00 0.01 -0.02 0.01 0.00 18 1 0.07 -0.01 0.00 -0.43 0.01 -0.28 0.38 -0.01 0.26 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 -- 1354.7664 1381.9342 1449.2967 Red. masses -- 2.0055 1.9508 6.6466 Frc consts -- 2.1687 2.1950 8.2256 IR Inten -- 0.1103 1.9106 28.9006 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 1 0.19 -0.05 0.09 0.47 0.02 0.23 0.02 0.04 0.00 8 1 0.20 -0.45 0.10 0.13 -0.14 0.06 -0.22 0.31 -0.11 9 1 -0.20 -0.45 -0.10 0.13 0.14 0.06 -0.22 -0.31 -0.11 10 1 -0.19 -0.05 -0.09 0.47 -0.02 0.23 0.02 -0.04 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.06 -0.06 -0.01 0.07 0.04 0.03 0.04 -0.02 0.02 15 1 0.10 0.31 -0.02 -0.01 -0.21 -0.01 0.02 0.07 0.02 16 1 0.17 -0.04 0.14 -0.26 0.04 -0.17 -0.26 0.03 -0.10 17 6 0.06 -0.06 0.01 0.07 -0.04 0.03 0.04 0.02 0.02 18 1 -0.17 -0.04 -0.14 -0.26 -0.04 -0.17 -0.26 -0.03 -0.10 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 -- 1532.2940 1640.5040 1651.9742 Red. masses -- 7.0119 9.5786 9.8630 Frc consts -- 9.7000 15.1882 15.8587 IR Inten -- 73.3563 3.5641 2.3363 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 -0.02 0.04 0.09 -0.05 0.04 0.28 -0.32 0.14 5 6 0.08 0.02 0.04 -0.08 -0.05 -0.04 0.28 0.32 0.14 6 6 -0.16 -0.05 -0.07 0.00 0.05 0.01 -0.29 -0.21 -0.14 7 1 0.24 0.04 0.09 -0.09 0.03 -0.03 -0.04 0.18 -0.01 8 1 0.10 -0.08 0.04 0.00 0.12 0.01 0.19 -0.04 0.10 9 1 0.10 0.08 0.04 0.00 0.12 -0.01 0.19 0.04 0.10 10 1 0.24 -0.04 0.09 0.09 0.03 0.03 -0.04 -0.18 -0.01 11 16 -0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.17 -0.19 -0.11 -0.30 -0.19 -0.11 0.13 0.07 0.05 15 1 -0.24 0.21 0.14 -0.18 0.11 -0.07 0.08 -0.04 0.04 16 1 -0.09 -0.12 0.06 0.06 -0.17 0.06 -0.01 0.07 -0.03 17 6 -0.17 0.19 -0.11 0.31 -0.19 0.11 0.13 -0.07 0.05 18 1 -0.09 0.12 0.06 -0.06 -0.17 -0.06 -0.01 -0.06 -0.03 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 -- 1729.2671 2698.7426 2702.1472 Red. masses -- 9.5876 1.0940 1.0953 Frc consts -- 16.8921 4.6944 4.7118 IR Inten -- 0.4864 17.2531 90.0354 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 1 -0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 0.03 0.00 8 1 -0.03 -0.27 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 9 1 0.03 -0.27 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 10 1 0.08 -0.17 0.03 0.00 0.03 0.00 0.00 -0.02 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.02 -0.01 -0.03 0.04 -0.04 0.03 -0.04 0.04 15 1 -0.01 0.00 0.02 0.39 -0.15 0.43 -0.38 0.14 -0.41 16 1 0.01 -0.02 0.00 -0.07 -0.36 0.07 0.07 0.38 -0.07 17 6 0.01 -0.02 0.01 0.03 0.04 0.04 0.03 0.04 0.04 18 1 -0.01 -0.02 0.00 0.07 -0.36 -0.06 0.07 -0.39 -0.07 19 1 0.01 0.00 -0.02 -0.39 -0.15 -0.42 -0.39 -0.14 -0.42 46 47 48 A A A Frequencies -- 2744.0342 2748.4188 2753.7079 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4639 53.1497 58.7210 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 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 8 1 -0.42 -0.24 -0.21 -0.33 -0.19 -0.16 0.36 0.20 0.17 9 1 0.42 -0.24 0.21 -0.33 0.19 -0.16 -0.36 0.20 -0.17 10 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 15 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 16 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 18 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 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 -- 2760.9956 2761.6520 2770.5733 Red. masses -- 1.0554 1.0757 1.0578 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.3690 249.4649 21.0845 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 1 0.00 0.15 0.00 -0.01 0.35 0.00 0.00 0.20 0.00 8 1 0.10 0.06 0.05 0.43 0.25 0.21 0.16 0.09 0.08 9 1 -0.10 0.06 -0.05 0.43 -0.25 0.21 0.16 -0.09 0.08 10 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 0.02 0.03 0.01 15 1 0.23 -0.11 0.26 0.11 -0.05 0.12 -0.23 0.11 -0.26 16 1 0.07 0.56 -0.12 0.03 0.22 -0.05 -0.06 -0.52 0.12 17 6 0.02 -0.03 0.01 -0.01 0.01 -0.01 0.02 -0.03 0.01 18 1 -0.07 0.55 0.12 0.03 -0.23 -0.05 -0.06 0.52 0.12 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.996772574.198812757.02730 X 0.99977 0.00000 0.02125 Y 0.00000 1.00000 0.00003 Z -0.02125 -0.00003 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00528 0.70109 0.65460 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.4 (Joules/Mol) 82.55387 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.95 111.85 141.05 215.74 237.97 (Kelvin) 327.50 347.41 413.90 526.89 590.25 636.69 646.42 699.73 803.37 1019.03 1049.53 1066.66 1169.76 1180.70 1236.64 1286.71 1358.97 1375.29 1376.42 1404.53 1418.12 1474.93 1509.48 1587.72 1676.20 1716.98 1759.88 1825.55 1877.18 1890.71 1949.20 1988.29 2085.21 2204.63 2360.32 2376.82 2488.03 3882.88 3887.78 3948.05 3954.36 3961.97 3972.45 3973.40 3986.23 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141998 Thermal correction to Enthalpy= 0.142942 Thermal correction to Gibbs Free Energy= 0.095061 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.775 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.371 29.274 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.493 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.487 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.362 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188449D-43 -43.724806 -100.680086 Total V=0 0.613095D+17 16.787528 38.654711 Vib (Bot) 0.243317D-57 -57.613828 -132.660742 Vib (Bot) 1 0.279938D+01 0.447062 1.029398 Vib (Bot) 2 0.265016D+01 0.423272 0.974619 Vib (Bot) 3 0.209414D+01 0.321005 0.739141 Vib (Bot) 4 0.135230D+01 0.131073 0.301807 Vib (Bot) 5 0.122022D+01 0.086439 0.199034 Vib (Bot) 6 0.866164D+00 -0.062400 -0.143681 Vib (Bot) 7 0.811514D+00 -0.090704 -0.208853 Vib (Bot) 8 0.665600D+00 -0.176786 -0.407066 Vib (Bot) 9 0.498435D+00 -0.302392 -0.696283 Vib (Bot) 10 0.431180D+00 -0.365342 -0.841230 Vib (Bot) 11 0.389868D+00 -0.409082 -0.941946 Vib (Bot) 12 0.381911D+00 -0.418038 -0.962567 Vib (Bot) 13 0.342017D+00 -0.465952 -1.072894 Vib (Bot) 14 0.278791D+00 -0.554721 -1.277292 Vib (V=0) 0.791598D+03 2.898505 6.674054 Vib (V=0) 1 0.334368D+01 0.524225 1.207072 Vib (V=0) 2 0.319691D+01 0.504731 1.162185 Vib (V=0) 3 0.265300D+01 0.423737 0.975691 Vib (V=0) 4 0.194178D+01 0.288199 0.663603 Vib (V=0) 5 0.181869D+01 0.259759 0.598117 Vib (V=0) 6 0.150012D+01 0.176126 0.405545 Vib (V=0) 7 0.145318D+01 0.162320 0.373755 Vib (V=0) 8 0.133248D+01 0.124661 0.287042 Vib (V=0) 9 0.120600D+01 0.081348 0.187310 Vib (V=0) 10 0.116024D+01 0.064548 0.148626 Vib (V=0) 11 0.113403D+01 0.054626 0.125780 Vib (V=0) 12 0.112917D+01 0.052760 0.121484 Vib (V=0) 13 0.110579D+01 0.043671 0.100556 Vib (V=0) 14 0.107247D+01 0.030386 0.069967 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904708D+06 5.956508 13.715368 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003992 0.000017489 -0.000007921 2 6 -0.000049069 0.000012783 0.000002182 3 6 0.000005962 -0.000003355 -0.000000457 4 6 -0.000005094 0.000005315 0.000000183 5 6 0.000002556 -0.000002065 -0.000002857 6 6 0.000000488 0.000003332 -0.000002387 7 1 0.000002688 0.000000329 -0.000003519 8 1 -0.000001223 0.000000652 0.000001515 9 1 -0.000001375 -0.000000302 0.000001586 10 1 -0.000000249 -0.000000544 -0.000000328 11 16 -0.000014811 0.000013790 0.000001192 12 8 0.000006659 -0.000001664 -0.000004430 13 8 0.000001767 -0.000002931 0.000005181 14 6 0.000011871 0.000000075 -0.000000941 15 1 0.000003570 0.000000310 -0.000010142 16 1 -0.000008539 0.000005305 0.000003101 17 6 0.000041720 -0.000055990 0.000032740 18 1 0.000002059 0.000001485 -0.000010990 19 1 -0.000002973 0.000005988 -0.000003704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055990 RMS 0.000013340 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050870 RMS 0.000006249 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04103 0.00609 0.00668 0.00730 0.00845 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01705 Eigenvalues --- 0.01807 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03590 Eigenvalues --- 0.03694 0.04569 0.06615 0.07902 0.10307 Eigenvalues --- 0.10514 0.10922 0.11043 0.11050 0.11630 Eigenvalues --- 0.14792 0.14917 0.15919 0.22738 0.23391 Eigenvalues --- 0.25951 0.26188 0.26915 0.27073 0.27523 Eigenvalues --- 0.27988 0.30571 0.35676 0.38931 0.42781 Eigenvalues --- 0.49747 0.52277 0.55775 0.59517 0.63730 Eigenvalues --- 0.70386 Eigenvectors required to have negative eigenvalues: R15 R17 D10 D21 D13 1 -0.52915 -0.52908 0.29146 -0.29142 0.24291 D24 R18 R16 A28 R3 1 -0.24286 -0.11451 -0.11443 0.10811 0.09885 Angle between quadratic step and forces= 67.81 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024099 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75873 -0.00002 0.00000 -0.00003 -0.00003 2.75870 R2 2.75391 0.00000 0.00000 -0.00001 -0.00001 2.75391 R3 2.59704 0.00000 0.00000 -0.00001 -0.00001 2.59703 R4 2.75390 0.00000 0.00000 0.00001 0.00001 2.75391 R5 2.59712 -0.00005 0.00000 -0.00009 -0.00009 2.59703 R6 2.56042 -0.00001 0.00000 -0.00001 -0.00001 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73628 0.00000 0.00000 0.00001 0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.69084 0.00000 0.00000 0.00000 0.00000 2.69085 R14 2.69424 0.00000 0.00000 -0.00002 -0.00002 2.69421 R15 4.47451 0.00000 0.00000 0.00033 0.00033 4.47484 R16 4.68467 0.00001 0.00000 0.00059 0.00059 4.68526 R17 4.47514 -0.00001 0.00000 -0.00030 -0.00030 4.47484 R18 4.68534 0.00000 0.00000 -0.00007 -0.00007 4.68526 R19 2.05202 0.00000 0.00000 0.00001 0.00001 2.05203 R20 2.04850 0.00000 0.00000 -0.00003 -0.00003 2.04847 R21 2.04846 0.00000 0.00000 0.00002 0.00002 2.04847 R22 2.05201 0.00000 0.00000 0.00002 0.00002 2.05203 A1 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A2 2.09122 0.00000 0.00000 -0.00008 -0.00008 2.09115 A3 2.11846 0.00000 0.00000 0.00006 0.00006 2.11851 A4 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A5 2.09121 0.00001 0.00000 -0.00006 -0.00006 2.09115 A6 2.11845 -0.00001 0.00000 0.00007 0.00007 2.11851 A7 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A8 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A19 2.24417 0.00000 0.00000 0.00002 0.00002 2.24419 A20 1.98270 0.00000 0.00000 -0.00028 -0.00028 1.98242 A21 2.43157 0.00000 0.00000 -0.00031 -0.00032 2.43125 A22 1.98267 0.00000 0.00000 -0.00026 -0.00026 1.98242 A23 2.43148 0.00000 0.00000 -0.00023 -0.00023 2.43125 A24 1.86918 0.00000 0.00000 0.00023 0.00023 1.86940 A25 1.47328 0.00000 0.00000 0.00037 0.00037 1.47366 A26 1.86904 0.00001 0.00000 0.00036 0.00036 1.86940 A27 1.47328 0.00000 0.00000 0.00038 0.00038 1.47366 A28 1.27911 -0.00001 0.00000 -0.00011 -0.00011 1.27900 A29 1.18676 -0.00001 0.00000 -0.00014 -0.00014 1.18662 A30 1.18681 -0.00001 0.00000 -0.00019 -0.00019 1.18662 A31 0.91263 -0.00001 0.00000 -0.00020 -0.00020 0.91243 A32 1.59449 0.00000 0.00000 -0.00008 -0.00008 1.59440 A33 2.16698 0.00000 0.00000 -0.00008 -0.00008 2.16689 A34 2.11510 0.00000 0.00000 0.00011 0.00011 2.11521 A35 1.97810 -0.00001 0.00000 -0.00021 -0.00021 1.97789 A36 1.95090 0.00000 0.00000 0.00001 0.00001 1.95092 A37 1.59433 0.00001 0.00000 0.00007 0.00007 1.59440 A38 2.11520 -0.00001 0.00000 0.00000 0.00000 2.11521 A39 2.16683 0.00001 0.00000 0.00007 0.00007 2.16689 A40 1.97778 0.00000 0.00000 0.00011 0.00011 1.97789 A41 1.95108 -0.00001 0.00000 -0.00016 -0.00016 1.95092 D1 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D2 -2.96257 0.00000 0.00000 0.00012 0.00012 -2.96244 D3 2.96229 0.00000 0.00000 0.00015 0.00015 2.96244 D4 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D5 -0.02532 0.00000 0.00000 -0.00002 -0.00002 -0.02534 D6 3.13346 0.00000 0.00000 -0.00005 -0.00005 3.13341 D7 -2.98488 0.00000 0.00000 0.00004 0.00004 -2.98483 D8 0.17390 0.00000 0.00000 0.00002 0.00002 0.17392 D9 -0.79313 0.00000 0.00000 -0.00009 -0.00009 -0.79322 D10 0.64286 0.00000 0.00000 0.00004 0.00004 0.64290 D11 -2.86176 0.00000 0.00000 0.00019 0.00019 -2.86157 D12 2.16313 0.00000 0.00000 -0.00015 -0.00015 2.16298 D13 -2.68406 0.00000 0.00000 -0.00002 -0.00002 -2.68408 D14 0.09450 0.00000 0.00000 0.00013 0.00013 0.09463 D15 0.02563 0.00000 0.00000 -0.00029 -0.00029 0.02534 D16 -3.13312 0.00000 0.00000 -0.00029 -0.00029 -3.13341 D17 2.98505 0.00000 0.00000 -0.00022 -0.00022 2.98483 D18 -0.17370 0.00000 0.00000 -0.00022 -0.00022 -0.17392 D19 0.79308 0.00000 0.00000 0.00015 0.00015 0.79322 D20 2.86124 0.00001 0.00000 0.00033 0.00033 2.86157 D21 -0.64288 0.00000 0.00000 -0.00002 -0.00002 -0.64290 D22 -2.16305 0.00000 0.00000 0.00007 0.00007 -2.16298 D23 -0.09488 0.00001 0.00000 0.00025 0.00025 -0.09463 D24 2.68418 -0.00001 0.00000 -0.00009 -0.00009 2.68408 D25 -0.02618 0.00000 0.00000 0.00018 0.00018 -0.02600 D26 3.12053 0.00000 0.00000 0.00015 0.00015 3.12068 D27 3.13330 0.00000 0.00000 0.00018 0.00018 3.13348 D28 -0.00317 0.00000 0.00000 0.00015 0.00015 -0.00302 D29 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D30 -3.13672 0.00000 0.00000 0.00003 0.00003 -3.13670 D31 3.13665 0.00000 0.00000 0.00005 0.00005 3.13670 D32 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D33 0.02610 0.00000 0.00000 -0.00010 -0.00010 0.02600 D34 -3.13342 0.00000 0.00000 -0.00006 -0.00006 -3.13348 D35 -3.12058 0.00000 0.00000 -0.00010 -0.00010 -3.12068 D36 0.00309 0.00000 0.00000 -0.00007 -0.00007 0.00302 D37 -1.02218 0.00000 0.00000 0.00042 0.00042 -1.02176 D38 1.16042 0.00000 0.00000 0.00043 0.00043 1.16084 D39 2.68107 0.00000 0.00000 0.00045 0.00045 2.68151 D40 -1.41953 0.00000 0.00000 0.00046 0.00046 -1.41907 D41 0.87959 -0.00001 0.00000 0.00014 0.00014 0.87973 D42 3.06218 0.00000 0.00000 0.00015 0.00015 3.06233 D43 1.34662 0.00000 0.00000 0.00018 0.00018 1.34680 D44 -2.75398 0.00000 0.00000 0.00019 0.00019 -2.75379 D45 1.02220 -0.00001 0.00000 -0.00044 -0.00044 1.02176 D46 -1.16032 -0.00001 0.00000 -0.00052 -0.00052 -1.16084 D47 -2.68125 0.00000 0.00000 -0.00027 -0.00027 -2.68151 D48 1.41942 0.00000 0.00000 -0.00035 -0.00035 1.41907 D49 -0.87959 0.00000 0.00000 -0.00014 -0.00014 -0.87973 D50 -3.06211 0.00000 0.00000 -0.00022 -0.00022 -3.06233 D51 -1.34671 0.00000 0.00000 -0.00009 -0.00009 -1.34680 D52 2.75396 0.00000 0.00000 -0.00017 -0.00017 2.75379 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001379 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-2.534680D-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(1,14) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3743 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0899 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4239 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4257 -DE/DX = 0.0 ! ! R15 R(11,14) 2.3678 -DE/DX = 0.0 ! ! R16 R(11,15) 2.479 -DE/DX = 0.0 ! ! R17 R(11,17) 2.3681 -DE/DX = 0.0 ! ! R18 R(11,19) 2.4794 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0859 -DE/DX = 0.0 ! ! R20 R(14,16) 1.084 -DE/DX = 0.0 ! ! R21 R(17,18) 1.084 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.977 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.8183 -DE/DX = 0.0 ! ! A3 A(6,1,14) 121.3785 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9771 -DE/DX = 0.0 ! ! A5 A(1,2,17) 119.8174 -DE/DX = 0.0 ! ! A6 A(3,2,17) 121.3782 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4125 -DE/DX = 0.0 ! ! A8 A(2,3,7) 117.1424 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.4375 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.594 -DE/DX = 0.0 ! ! A11 A(3,4,8) 121.6237 -DE/DX = 0.0 ! ! A12 A(5,4,8) 117.7816 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.7815 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.6236 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4125 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.1429 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.437 -DE/DX = 0.0 ! ! A19 A(12,11,13) 128.5814 -DE/DX = 0.0 ! ! A20 A(12,11,14) 113.6002 -DE/DX = 0.0 ! ! A21 A(12,11,15) 139.3185 -DE/DX = 0.0 ! ! A22 A(12,11,17) 113.5988 -DE/DX = 0.0 ! ! A23 A(12,11,19) 139.3135 -DE/DX = 0.0 ! ! A24 A(13,11,14) 107.0959 -DE/DX = 0.0 ! ! A25 A(13,11,15) 84.413 -DE/DX = 0.0 ! ! A26 A(13,11,17) 107.0883 -DE/DX = 0.0 ! ! A27 A(13,11,19) 84.4127 -DE/DX = 0.0 ! ! A28 A(14,11,17) 73.2876 -DE/DX = 0.0 ! ! A29 A(14,11,19) 67.9962 -DE/DX = 0.0 ! ! A30 A(15,11,17) 67.9992 -DE/DX = 0.0 ! ! A31 A(15,11,19) 52.2897 -DE/DX = 0.0 ! ! A32 A(1,14,11) 91.3574 -DE/DX = 0.0 ! ! A33 A(1,14,15) 124.1586 -DE/DX = 0.0 ! ! A34 A(1,14,16) 121.1862 -DE/DX = 0.0 ! ! A35 A(11,14,16) 113.3368 -DE/DX = 0.0 ! ! A36 A(15,14,16) 111.7785 -DE/DX = 0.0 ! ! A37 A(2,17,11) 91.3484 -DE/DX = 0.0 ! ! A38 A(2,17,18) 121.1922 -DE/DX = 0.0 ! ! A39 A(2,17,19) 124.15 -DE/DX = 0.0 ! ! A40 A(11,17,18) 113.3184 -DE/DX = 0.0 ! ! A41 A(18,17,19) 111.7886 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0116 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) -169.7425 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 169.7267 -DE/DX = 0.0 ! ! D4 D(14,1,2,17) -0.0042 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4509 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.5338 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) -171.0208 -DE/DX = 0.0 ! ! D8 D(14,1,6,10) 9.9639 -DE/DX = 0.0 ! ! D9 D(2,1,14,11) -45.4431 -DE/DX = 0.0 ! ! D10 D(2,1,14,15) 36.8334 -DE/DX = 0.0 ! ! D11 D(2,1,14,16) -163.9668 -DE/DX = 0.0 ! ! D12 D(6,1,14,11) 123.938 -DE/DX = 0.0 ! ! D13 D(6,1,14,15) -153.7856 -DE/DX = 0.0 ! ! D14 D(6,1,14,16) 5.4142 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4684 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -179.5143 -DE/DX = 0.0 ! ! D17 D(17,2,3,4) 171.0307 -DE/DX = 0.0 ! ! D18 D(17,2,3,7) -9.952 -DE/DX = 0.0 ! ! D19 D(1,2,17,11) 45.4399 -DE/DX = 0.0 ! ! D20 D(1,2,17,18) 163.9371 -DE/DX = 0.0 ! ! D21 D(1,2,17,19) -36.8346 -DE/DX = 0.0 ! ! D22 D(3,2,17,11) -123.9335 -DE/DX = 0.0 ! ! D23 D(3,2,17,18) -5.4363 -DE/DX = 0.0 ! ! D24 D(3,2,17,19) 153.792 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4999 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) 178.7934 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 179.525 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) -0.1816 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0011 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -179.7209 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.7166 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.0033 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4952 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.5318 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -178.7958 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.1772 -DE/DX = 0.0 ! ! D37 D(12,11,14,1) -58.5664 -DE/DX = 0.0 ! ! D38 D(12,11,14,16) 66.4869 -DE/DX = 0.0 ! ! D39 D(13,11,14,1) 153.6138 -DE/DX = 0.0 ! ! D40 D(13,11,14,16) -81.3329 -DE/DX = 0.0 ! ! D41 D(17,11,14,1) 50.3967 -DE/DX = 0.0 ! ! D42 D(17,11,14,16) 175.45 -DE/DX = 0.0 ! ! D43 D(19,11,14,1) 77.1556 -DE/DX = 0.0 ! ! D44 D(19,11,14,16) -157.7912 -DE/DX = 0.0 ! ! D45 D(12,11,17,2) 58.5678 -DE/DX = 0.0 ! ! D46 D(12,11,17,18) -66.4814 -DE/DX = 0.0 ! ! D47 D(13,11,17,2) -153.6242 -DE/DX = 0.0 ! ! D48 D(13,11,17,18) 81.3266 -DE/DX = 0.0 ! ! D49 D(14,11,17,2) -50.3971 -DE/DX = 0.0 ! ! D50 D(14,11,17,18) -175.4463 -DE/DX = 0.0 ! ! D51 D(15,11,17,2) -77.1605 -DE/DX = 0.0 ! ! 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00151,0.00000138,0.00000030,-0.00000159,0.00000025,0.00000054,0.000000 33,0.00001481,-0.00001379,-0.00000119,-0.00000666,0.00000166,0.0000044 3,-0.00000177,0.00000293,-0.00000518,-0.00001187,-0.00000007,0.0000009 4,-0.00000357,-0.00000031,0.00001014,0.00000854,-0.00000531,-0.0000031 0,-0.00004172,0.00005599,-0.00003274,-0.00000206,-0.00000149,0.0000109 9,0.00000297,-0.00000599,0.00000370|||@ IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 20:03:24 2017.