Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8460. 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 29-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\c_ts2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=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=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=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 0.63578 -0.68988 -0.69692 C 0.66245 0.77952 -0.62485 C 1.82272 1.4081 0.00814 C 2.84635 0.67414 0.49773 C 2.81651 -0.77682 0.4315 C 1.76543 -1.42055 -0.12314 C -0.49113 -1.33704 -1.10824 C -0.43588 1.50721 -0.966 H 1.82855 2.49712 0.05482 H 3.71763 1.13999 0.95722 H 3.66623 -1.31812 0.84656 H 1.72644 -2.50868 -0.17528 H -1.21205 -0.93732 -1.81535 H -1.19218 1.19915 -1.67986 S -1.81225 -0.01646 0.39865 O -3.11339 0.02533 -0.17723 O -1.40414 -0.12935 1.7555 H -0.61395 -2.40612 -0.97435 H -0.51787 2.56142 -0.72752 Add virtual bond connecting atoms S15 and C7 Dist= 4.54D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.66D+00. Add virtual bond connecting atoms S15 and H13 Dist= 4.67D+00. Add virtual bond connecting atoms S15 and H14 Dist= 4.70D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4714 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4626 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3631 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4636 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.361 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3514 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.09 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4528 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3516 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0861 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.4 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.0844 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0847 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.4654 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.084 calculate D2E/DX2 analytically ! ! R19 R(13,15) 2.4718 calculate D2E/DX2 analytically ! ! R20 R(14,15) 2.4864 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4235 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4214 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.754 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.2586 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3144 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.6745 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.4677 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.2355 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.5963 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.8621 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.5371 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.688 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.7531 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.5584 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6883 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.5656 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.7458 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.5797 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.8906 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.525 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.7867 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 90.251 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 121.6315 calculate D2E/DX2 analytically ! ! A22 A(13,7,18) 111.5957 calculate D2E/DX2 analytically ! ! A23 A(15,7,18) 113.7406 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 125.1578 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 88.931 calculate D2E/DX2 analytically ! ! A26 A(2,8,19) 121.7294 calculate D2E/DX2 analytically ! ! A27 A(14,8,19) 111.609 calculate D2E/DX2 analytically ! ! A28 A(15,8,19) 115.9162 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 71.652 calculate D2E/DX2 analytically ! ! A30 A(7,15,14) 66.8511 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 105.3848 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 113.4291 calculate D2E/DX2 analytically ! ! A33 A(8,15,13) 66.3532 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 105.5583 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 114.6565 calculate D2E/DX2 analytically ! ! A36 A(13,15,14) 51.1594 calculate D2E/DX2 analytically ! ! A37 A(13,15,16) 82.561 calculate D2E/DX2 analytically ! ! A38 A(13,15,17) 139.0881 calculate D2E/DX2 analytically ! ! A39 A(14,15,16) 82.8432 calculate D2E/DX2 analytically ! ! A40 A(14,15,17) 139.9254 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 130.6135 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.4148 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -170.6534 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 171.1376 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0694 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.3756 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.403 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.9951 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 8.7836 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 30.5183 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -48.4878 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -166.8827 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -159.0947 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 121.8992 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 3.5044 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.7893 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9701 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.7851 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -8.9743 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -28.2966 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 46.7267 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 166.8861 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 160.9572 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -124.0196 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -3.8601 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.0878 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.1491 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.7071 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.056 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.1149 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.6692 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.8877 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.1037 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.1406 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.6741 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.0846 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1007 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 51.8301 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,14) 78.4359 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,16) 153.4742 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,17) -57.7605 calculate D2E/DX2 analytically ! ! D41 D(18,7,15,8) 176.9206 calculate D2E/DX2 analytically ! ! D42 D(18,7,15,14) -156.4736 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,16) -81.4353 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,17) 67.33 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) -51.7953 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,13) -78.7863 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -153.2039 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 56.1856 calculate D2E/DX2 analytically ! ! D49 D(19,8,15,7) -176.9471 calculate D2E/DX2 analytically ! ! D50 D(19,8,15,13) 156.0619 calculate D2E/DX2 analytically ! ! D51 D(19,8,15,16) 81.6443 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,17) -68.9662 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.635784 -0.689875 -0.696920 2 6 0 0.662448 0.779521 -0.624851 3 6 0 1.822722 1.408100 0.008139 4 6 0 2.846353 0.674139 0.497728 5 6 0 2.816506 -0.776818 0.431498 6 6 0 1.765428 -1.420546 -0.123137 7 6 0 -0.491130 -1.337044 -1.108242 8 6 0 -0.435877 1.507208 -0.966000 9 1 0 1.828549 2.497122 0.054821 10 1 0 3.717633 1.139992 0.957223 11 1 0 3.666228 -1.318118 0.846555 12 1 0 1.726441 -2.508677 -0.175282 13 1 0 -1.212054 -0.937323 -1.815354 14 1 0 -1.192180 1.199153 -1.679856 15 16 0 -1.812249 -0.016463 0.398646 16 8 0 -3.113386 0.025327 -0.177227 17 8 0 -1.404142 -0.129347 1.755495 18 1 0 -0.613946 -2.406115 -0.974350 19 1 0 -0.517869 2.561417 -0.727523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471404 0.000000 3 C 2.511460 1.463565 0.000000 4 C 2.859079 2.457790 1.351376 0.000000 5 C 2.456916 2.859726 2.437356 1.452774 0.000000 6 C 1.462601 2.511688 2.832270 2.437535 1.351581 7 C 1.363066 2.458507 3.759792 4.214592 3.691220 8 C 2.459275 1.360966 2.461715 3.689111 4.212810 9 H 3.484932 2.184468 1.090038 2.134329 3.440440 10 H 3.947454 3.459343 2.136195 1.089625 2.182333 11 H 3.458409 3.948141 3.396133 2.182421 1.089635 12 H 2.183960 3.485174 3.922251 3.440561 2.134422 13 H 2.174082 2.806886 4.246881 4.941440 4.615561 14 H 2.806429 2.174574 3.461592 4.618145 4.942858 15 S 2.765251 2.793790 3.923632 4.710554 4.690905 16 O 3.851996 3.876351 5.129482 6.032828 6.014782 17 O 3.238801 3.280683 3.978649 4.504917 4.470577 18 H 2.141091 3.449581 4.631509 4.860931 4.049570 19 H 3.450036 2.139823 2.711034 4.047351 4.858518 6 7 8 9 10 6 C 0.000000 7 C 2.463627 0.000000 8 C 3.758711 2.848343 0.000000 9 H 3.922216 4.629736 2.673879 0.000000 10 H 3.396268 5.302409 4.591871 2.494949 0.000000 11 H 2.136313 4.594041 5.300480 4.308128 2.461137 12 H 1.090077 2.675960 4.629059 5.012125 4.308155 13 H 3.458685 1.086055 2.701774 4.953608 6.025300 14 H 4.246604 2.692677 1.084658 3.717342 5.573504 15 S 3.878592 2.400000 2.465407 4.437537 5.677058 16 O 5.088841 3.098237 3.160251 5.530492 7.013721 17 O 3.904181 3.239307 3.319998 4.498991 5.336763 18 H 2.712440 1.084400 3.917381 5.573752 5.921860 19 H 4.629769 3.917098 1.083951 2.474242 4.774756 11 12 13 14 15 11 H 0.000000 12 H 2.494866 0.000000 13 H 5.570314 3.713993 0.000000 14 H 6.026901 4.952787 2.140861 0.000000 15 S 5.648773 4.366102 2.471844 2.486439 0.000000 16 O 6.986855 5.463067 2.687977 2.706805 1.423493 17 O 5.286587 4.380601 3.666154 3.689373 1.421384 18 H 4.776957 2.475165 1.795096 3.718878 3.005243 19 H 5.919052 5.572051 3.729135 1.793710 3.096634 16 17 18 19 16 O 0.000000 17 O 2.584735 0.000000 18 H 3.576942 3.641447 0.000000 19 H 3.670325 3.767104 4.974588 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 0.635784 -0.689875 -0.696920 2 6 0 0.662448 0.779521 -0.624851 3 6 0 1.822722 1.408100 0.008139 4 6 0 2.846353 0.674139 0.497728 5 6 0 2.816506 -0.776818 0.431498 6 6 0 1.765428 -1.420546 -0.123137 7 6 0 -0.491130 -1.337044 -1.108242 8 6 0 -0.435877 1.507208 -0.966000 9 1 0 1.828549 2.497122 0.054821 10 1 0 3.717633 1.139992 0.957223 11 1 0 3.666228 -1.318118 0.846555 12 1 0 1.726441 -2.508677 -0.175282 13 1 0 -1.212054 -0.937323 -1.815354 14 1 0 -1.192180 1.199153 -1.679856 15 16 0 -1.812249 -0.016463 0.398646 16 8 0 -3.113386 0.025327 -0.177227 17 8 0 -1.404142 -0.129347 1.755495 18 1 0 -0.613946 -2.406115 -0.974350 19 1 0 -0.517869 2.561417 -0.727523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9520342 0.7022846 0.6588256 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 337.2915946688 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) = 0.295391331144E-02 A.U. after 21 cycles NFock= 20 Conv=0.34D-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=1.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=2.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.57D-04 Max=3.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.31D-06 Max=4.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.27D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.89D-08 Max=8.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.65D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.13D-09 Max=4.31D-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 -- -1.17738 -1.10824 -1.09423 -1.03198 -0.99962 Alpha occ. eigenvalues -- -0.91255 -0.85654 -0.78142 -0.73603 -0.73028 Alpha occ. eigenvalues -- -0.64139 -0.62088 -0.60321 -0.55286 -0.55072 Alpha occ. eigenvalues -- -0.54201 -0.53796 -0.53209 -0.51978 -0.50944 Alpha occ. eigenvalues -- -0.48306 -0.46592 -0.44200 -0.43282 -0.42992 Alpha occ. eigenvalues -- -0.41451 -0.40316 -0.33274 -0.32834 Alpha virt. eigenvalues -- -0.05117 -0.01438 0.01867 0.02727 0.04074 Alpha virt. eigenvalues -- 0.08156 0.10496 0.12835 0.13267 0.14501 Alpha virt. eigenvalues -- 0.15789 0.17181 0.17834 0.18434 0.19758 Alpha virt. eigenvalues -- 0.19792 0.20326 0.20428 0.20873 0.21372 Alpha virt. eigenvalues -- 0.21480 0.21492 0.22141 0.29544 0.30082 Alpha virt. eigenvalues -- 0.30654 0.31144 0.34420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.937611 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.943069 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.173240 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125154 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.122249 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.175490 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.406316 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.397218 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844233 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849477 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849629 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843779 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.822467 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824341 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.742872 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.651410 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.622562 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833926 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834959 Mulliken charges: 1 1 C 0.062389 2 C 0.056931 3 C -0.173240 4 C -0.125154 5 C -0.122249 6 C -0.175490 7 C -0.406316 8 C -0.397218 9 H 0.155767 10 H 0.150523 11 H 0.150371 12 H 0.156221 13 H 0.177533 14 H 0.175659 15 S 1.257128 16 O -0.651410 17 O -0.622562 18 H 0.166074 19 H 0.165041 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062389 2 C 0.056931 3 C -0.017473 4 C 0.025369 5 C 0.028122 6 C -0.019269 7 C -0.062708 8 C -0.056517 15 S 1.257128 16 O -0.651410 17 O -0.622562 APT charges: 1 1 C 0.062389 2 C 0.056931 3 C -0.173240 4 C -0.125154 5 C -0.122249 6 C -0.175490 7 C -0.406316 8 C -0.397218 9 H 0.155767 10 H 0.150523 11 H 0.150371 12 H 0.156221 13 H 0.177533 14 H 0.175659 15 S 1.257128 16 O -0.651410 17 O -0.622562 18 H 0.166074 19 H 0.165041 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.062389 2 C 0.056931 3 C -0.017473 4 C 0.025369 5 C 0.028122 6 C -0.019269 7 C -0.062708 8 C -0.056517 15 S 1.257128 16 O -0.651410 17 O -0.622562 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2822 Y= 0.1782 Z= -1.8630 Tot= 3.7782 N-N= 3.372915946688D+02 E-N=-6.027029737860D+02 KE=-3.433219219866D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 121.303 -2.434 78.360 33.899 -0.532 56.360 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 0.000002518 -0.000011578 0.000000354 2 6 0.000008772 0.000015411 0.000002821 3 6 -0.000007622 -0.000012819 -0.000005334 4 6 -0.000001279 0.000015275 0.000000050 5 6 0.000005757 -0.000007324 0.000004517 6 6 -0.000014925 0.000006724 -0.000007534 7 6 0.004613304 -0.004613030 -0.005243626 8 6 0.003777433 0.004162846 -0.003714682 9 1 0.000001581 0.000001019 -0.000002644 10 1 -0.000002421 -0.000006006 0.000000965 11 1 0.000000986 0.000006015 0.000000131 12 1 0.000001271 -0.000002673 -0.000003957 13 1 -0.000006990 0.000001633 0.000001414 14 1 -0.000005121 -0.000001309 0.000000418 15 16 -0.008400321 0.000445413 0.009044716 16 8 0.000023388 -0.000004961 -0.000005568 17 8 -0.000002683 0.000006396 -0.000056442 18 1 0.000005380 0.000003712 -0.000009268 19 1 0.000000974 -0.000004746 -0.000006331 ------------------------------------------------------------------- Cartesian Forces: Max 0.009044716 RMS 0.002168481 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006124465 RMS 0.000858686 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 --- -0.01321 0.00434 0.00531 0.00662 0.00802 Eigenvalues --- 0.00825 0.01038 0.01208 0.01470 0.01561 Eigenvalues --- 0.01680 0.01939 0.01992 0.02221 0.02291 Eigenvalues --- 0.02543 0.02864 0.03006 0.03133 0.03422 Eigenvalues --- 0.03477 0.04088 0.06433 0.07905 0.09986 Eigenvalues --- 0.10371 0.10909 0.11039 0.11059 0.11344 Eigenvalues --- 0.14723 0.14813 0.16012 0.22907 0.23541 Eigenvalues --- 0.25870 0.26180 0.27028 0.27126 0.27490 Eigenvalues --- 0.27967 0.30086 0.37287 0.38457 0.42059 Eigenvalues --- 0.50074 0.52745 0.58358 0.62743 0.64815 Eigenvalues --- 0.71034 Eigenvectors required to have negative eigenvalues: R17 R14 D9 D19 D12 1 -0.50667 -0.49324 0.31530 -0.30719 0.24197 D22 R20 R19 A29 D21 1 -0.23814 -0.14579 -0.13869 0.10168 -0.09837 RFO step: Lambda0=3.429894489D-03 Lambda=-8.47403517D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.925 Iteration 1 RMS(Cart)= 0.04557506 RMS(Int)= 0.00279769 Iteration 2 RMS(Cart)= 0.00322343 RMS(Int)= 0.00072667 Iteration 3 RMS(Cart)= 0.00001069 RMS(Int)= 0.00072661 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00072661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78055 0.00097 0.00000 -0.02178 -0.02253 2.75802 R2 2.76392 -0.00005 0.00000 -0.01010 -0.01024 2.75367 R3 2.57582 0.00049 0.00000 0.02153 0.02087 2.59669 R4 2.76574 -0.00004 0.00000 -0.01099 -0.01107 2.75467 R5 2.57185 0.00054 0.00000 0.02349 0.02365 2.59550 R6 2.55373 0.00003 0.00000 0.00614 0.00629 2.56002 R7 2.05987 0.00000 0.00000 -0.00027 -0.00027 2.05960 R8 2.74535 0.00007 0.00000 -0.00844 -0.00820 2.73714 R9 2.05909 0.00000 0.00000 -0.00008 -0.00008 2.05902 R10 2.55412 0.00004 0.00000 0.00595 0.00604 2.56016 R11 2.05911 0.00000 0.00000 -0.00019 -0.00019 2.05893 R12 2.05995 0.00000 0.00000 -0.00034 -0.00034 2.05960 R13 2.05235 -0.00010 0.00000 0.00002 0.00006 2.05240 R14 4.53534 0.00612 0.00000 -0.10786 -0.10806 4.42728 R15 2.04922 -0.00001 0.00000 0.00035 0.00035 2.04957 R16 2.04971 0.00000 0.00000 0.00151 0.00237 2.05208 R17 4.65894 0.00496 0.00000 -0.21988 -0.22073 4.43821 R18 2.04837 -0.00001 0.00000 0.00052 0.00052 2.04889 R19 4.67111 0.00157 0.00000 -0.01486 -0.01434 4.65677 R20 4.69869 0.00124 0.00000 -0.03690 -0.03622 4.66247 R21 2.69001 -0.00002 0.00000 0.00620 0.00620 2.69621 R22 2.68603 -0.00006 0.00000 0.00734 0.00734 2.69337 A1 2.05520 -0.00007 0.00000 0.00436 0.00483 2.06003 A2 2.09891 0.00008 0.00000 -0.01101 -0.01338 2.08553 A3 2.11734 0.00004 0.00000 0.00188 0.00335 2.12068 A4 2.05381 -0.00009 0.00000 0.00486 0.00491 2.05872 A5 2.10256 0.00013 0.00000 -0.01275 -0.01431 2.08825 A6 2.11596 0.00000 0.00000 0.00277 0.00370 2.11965 A7 2.12226 0.00000 0.00000 -0.00323 -0.00350 2.11876 A8 2.03963 0.00000 0.00000 0.00465 0.00477 2.04440 A9 2.12122 0.00000 0.00000 -0.00148 -0.00135 2.11987 A10 2.10640 0.00010 0.00000 -0.00145 -0.00140 2.10500 A11 2.12499 -0.00004 0.00000 -0.00223 -0.00226 2.12274 A12 2.05178 -0.00005 0.00000 0.00368 0.00366 2.05544 A13 2.10641 0.00009 0.00000 -0.00168 -0.00169 2.10471 A14 2.05191 -0.00005 0.00000 0.00366 0.00367 2.05558 A15 2.12486 -0.00004 0.00000 -0.00199 -0.00198 2.12289 A16 2.12197 -0.00001 0.00000 -0.00303 -0.00342 2.11855 A17 2.04013 0.00001 0.00000 0.00438 0.00457 2.04470 A18 2.12101 0.00001 0.00000 -0.00141 -0.00122 2.11979 A19 2.17794 0.00014 0.00000 -0.00960 -0.01144 2.16650 A20 1.57518 0.00098 0.00000 0.03417 0.03463 1.60981 A21 2.12287 0.00014 0.00000 -0.01002 -0.00972 2.11315 A22 1.94771 0.00002 0.00000 0.00126 0.00029 1.94800 A23 1.98515 -0.00018 0.00000 -0.01542 -0.01588 1.96927 A24 2.18442 0.00003 0.00000 -0.01236 -0.01530 2.16912 A25 1.55214 0.00113 0.00000 0.05171 0.05276 1.60490 A26 2.12458 0.00013 0.00000 -0.01000 -0.00986 2.11472 A27 1.94794 0.00001 0.00000 0.00163 0.00028 1.94822 A28 2.02312 -0.00043 0.00000 -0.05852 -0.05887 1.96425 A29 1.25056 -0.00121 0.00000 0.03803 0.03672 1.28728 A30 1.16677 -0.00071 0.00000 0.02962 0.03110 1.19787 A31 1.83931 0.00029 0.00000 0.04806 0.04719 1.88650 A32 1.97971 0.00008 0.00000 0.00036 0.00104 1.98075 A33 1.15808 -0.00065 0.00000 0.03912 0.03882 1.19690 A34 1.84234 0.00027 0.00000 0.04299 0.04200 1.88434 A35 2.00113 0.00006 0.00000 -0.03467 -0.03472 1.96641 A36 0.89290 -0.00013 0.00000 0.02770 0.03019 0.92309 A37 1.44096 0.00040 0.00000 0.04821 0.04769 1.48865 A38 2.42755 -0.00028 0.00000 0.00551 0.00570 2.43325 A39 1.44589 0.00036 0.00000 0.04185 0.04151 1.48740 A40 2.44216 -0.00023 0.00000 -0.02314 -0.02468 2.41748 A41 2.27964 -0.00004 0.00000 -0.04695 -0.04749 2.23214 D1 0.00724 0.00001 0.00000 -0.01164 -0.01167 -0.00443 D2 -2.97846 -0.00029 0.00000 0.02456 0.02410 -2.95436 D3 2.98691 0.00029 0.00000 -0.04407 -0.04349 2.94342 D4 0.00121 -0.00002 0.00000 -0.00787 -0.00772 -0.00651 D5 -0.02401 0.00008 0.00000 0.00111 0.00106 -0.02295 D6 3.13117 0.00008 0.00000 0.00579 0.00577 3.13694 D7 -3.00188 -0.00020 0.00000 0.03516 0.03519 -2.96669 D8 0.15330 -0.00020 0.00000 0.03984 0.03990 0.19320 D9 0.53264 -0.00150 0.00000 0.14684 0.14598 0.67862 D10 -0.84627 0.00027 0.00000 0.07020 0.06944 -0.77683 D11 -2.91265 -0.00024 0.00000 0.06842 0.06792 -2.84473 D12 -2.77673 -0.00123 0.00000 0.11341 0.11308 -2.66365 D13 2.12754 0.00054 0.00000 0.03677 0.03654 2.16409 D14 0.06116 0.00003 0.00000 0.03499 0.03502 0.09618 D15 0.01378 -0.00010 0.00000 0.01525 0.01530 0.02907 D16 -3.14107 -0.00010 0.00000 0.00977 0.00983 -3.13124 D17 2.99822 0.00022 0.00000 -0.02270 -0.02284 2.97537 D18 -0.15663 0.00022 0.00000 -0.02818 -0.02831 -0.18494 D19 -0.49387 0.00125 0.00000 -0.17443 -0.17323 -0.66710 D20 0.81553 0.00005 0.00000 -0.03325 -0.03315 0.78239 D21 2.91271 0.00036 0.00000 -0.07179 -0.07145 2.84126 D22 2.80923 0.00093 0.00000 -0.13704 -0.13620 2.67303 D23 -2.16455 -0.00026 0.00000 0.00414 0.00387 -2.16068 D24 -0.06737 0.00005 0.00000 -0.03441 -0.03443 -0.10181 D25 -0.01898 0.00009 0.00000 -0.00779 -0.00781 -0.02679 D26 3.12674 0.00003 0.00000 -0.00738 -0.00737 3.11938 D27 3.13648 0.00009 0.00000 -0.00210 -0.00215 3.13434 D28 -0.00098 0.00003 0.00000 -0.00169 -0.00171 -0.00268 D29 0.00200 0.00000 0.00000 -0.00348 -0.00346 -0.00145 D30 -3.13582 -0.00006 0.00000 -0.00275 -0.00272 -3.13854 D31 3.13963 0.00006 0.00000 -0.00389 -0.00389 3.13574 D32 0.00181 0.00000 0.00000 -0.00316 -0.00316 -0.00135 D33 0.01991 -0.00009 0.00000 0.00664 0.00667 0.02658 D34 -3.13590 -0.00009 0.00000 0.00179 0.00180 -3.13410 D35 -3.12562 -0.00003 0.00000 0.00590 0.00592 -3.11970 D36 0.00176 -0.00003 0.00000 0.00104 0.00105 0.00281 D37 0.90461 -0.00073 0.00000 -0.03442 -0.03518 0.86943 D38 1.36896 -0.00077 0.00000 -0.02917 -0.03054 1.33842 D39 2.67863 -0.00078 0.00000 0.00633 0.00684 2.68547 D40 -1.00811 -0.00037 0.00000 -0.00895 -0.00955 -1.01766 D41 3.08785 -0.00011 0.00000 -0.03218 -0.03271 3.05514 D42 -2.73098 -0.00014 0.00000 -0.02694 -0.02808 -2.75906 D43 -1.42131 -0.00016 0.00000 0.00856 0.00930 -1.41201 D44 1.17513 0.00025 0.00000 -0.00671 -0.00708 1.16805 D45 -0.90400 0.00079 0.00000 0.03329 0.03329 -0.87071 D46 -1.37508 0.00087 0.00000 0.03492 0.03465 -1.34043 D47 -2.67391 0.00082 0.00000 -0.01453 -0.01563 -2.68954 D48 0.98062 0.00041 0.00000 0.05488 0.05387 1.03450 D49 -3.08831 0.00012 0.00000 0.03349 0.03445 -3.05386 D50 2.72379 0.00020 0.00000 0.03512 0.03581 2.75960 D51 1.42496 0.00015 0.00000 -0.01433 -0.01447 1.41049 D52 -1.20369 -0.00026 0.00000 0.05508 0.05504 -1.14865 Item Value Threshold Converged? Maximum Force 0.006124 0.000450 NO RMS Force 0.000859 0.000300 NO Maximum Displacement 0.210177 0.001800 NO RMS Displacement 0.046132 0.001200 NO Predicted change in Energy= 1.569857D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650902 -0.694087 -0.694518 2 6 0 0.668940 0.763148 -0.615613 3 6 0 1.817161 1.399016 0.018559 4 6 0 2.855723 0.669315 0.491996 5 6 0 2.839061 -0.776703 0.410065 6 6 0 1.783650 -1.423988 -0.139987 7 6 0 -0.504989 -1.337138 -1.066771 8 6 0 -0.465686 1.474209 -0.921333 9 1 0 1.812167 2.487214 0.079122 10 1 0 3.725015 1.141922 0.948250 11 1 0 3.697151 -1.317705 0.807670 12 1 0 1.753285 -2.511659 -0.202586 13 1 0 -1.181661 -0.977472 -1.836404 14 1 0 -1.152598 1.215500 -1.721599 15 16 0 -1.814712 0.013847 0.329026 16 8 0 -3.134111 0.061815 -0.211874 17 8 0 -1.432698 -0.047915 1.700757 18 1 0 -0.642426 -2.396128 -0.877096 19 1 0 -0.578916 2.508463 -0.616302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459481 0.000000 3 C 2.499944 1.457708 0.000000 4 C 2.850950 2.453084 1.354702 0.000000 5 C 2.452543 2.851767 2.435428 1.448433 0.000000 6 C 1.457182 2.500472 2.827651 2.435294 1.354779 7 C 1.374107 2.448031 3.749248 4.213074 3.698352 8 C 2.449433 1.373481 2.469907 3.698258 4.214330 9 H 3.473864 2.182207 1.089894 2.136406 3.437614 10 H 3.939517 3.453799 2.137833 1.089584 2.180752 11 H 3.453274 3.940272 3.396709 2.180802 1.089537 12 H 2.181929 3.474299 3.917444 3.437501 2.136428 13 H 2.177727 2.818654 4.252236 4.943058 4.610112 14 H 2.820289 2.178493 3.446926 4.611394 4.944310 15 S 2.761896 2.760856 3.899434 4.719021 4.721138 16 O 3.889814 3.888196 5.133838 6.061567 6.063720 17 O 3.239795 3.231141 3.935096 4.512879 4.521608 18 H 2.145455 3.430609 4.610302 4.848547 4.049701 19 H 3.431457 2.145524 2.715715 4.050622 4.850599 6 7 8 9 10 6 C 0.000000 7 C 2.470697 0.000000 8 C 3.750941 2.815381 0.000000 9 H 3.917438 4.616054 2.686206 0.000000 10 H 3.396624 5.300848 4.600840 2.494831 0.000000 11 H 2.137951 4.601292 5.302211 4.308289 2.463799 12 H 1.089895 2.688144 4.618179 5.007151 4.308225 13 H 3.445327 1.086084 2.713063 4.963496 6.026740 14 H 4.253227 2.713698 1.085912 3.694548 5.560991 15 S 3.903275 2.342816 2.348600 4.397072 5.687229 16 O 5.137816 3.098419 3.101399 5.516602 7.039895 17 O 3.953076 3.190917 3.182346 4.425576 5.346399 18 H 2.715554 1.084585 3.874623 5.548551 5.909673 19 H 4.612241 3.872600 1.084226 2.490250 4.779025 11 12 13 14 15 11 H 0.000000 12 H 2.494947 0.000000 13 H 5.559648 3.692831 0.000000 14 H 6.027802 4.964199 2.196167 0.000000 15 S 5.690586 4.403566 2.464255 2.467271 0.000000 16 O 7.043343 5.523540 2.744317 2.745296 1.426775 17 O 5.359600 4.454575 3.665870 3.658852 1.425270 18 H 4.778427 2.491534 1.795448 3.743971 2.938872 19 H 5.912022 5.550851 3.742150 1.795145 2.940058 16 17 18 19 16 O 0.000000 17 O 2.562227 0.000000 18 H 3.562654 3.575467 0.000000 19 H 3.560711 3.554262 4.911930 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 0.658437 -0.735608 -0.640914 2 6 0 0.655698 0.723831 -0.651540 3 6 0 1.799809 1.413611 -0.068336 4 6 0 2.853005 0.729117 0.439072 5 6 0 2.856930 -0.719294 0.445979 6 6 0 1.806501 -1.413992 -0.053442 7 6 0 -0.491001 -1.416597 -0.962188 8 6 0 -0.491841 1.398651 -0.989507 9 1 0 1.779316 2.503295 -0.074461 10 1 0 3.719112 1.241093 0.857323 11 1 0 3.726254 -1.222673 0.867851 12 1 0 1.791615 -2.503777 -0.049048 13 1 0 -1.179441 -1.114447 -1.745983 14 1 0 -1.181680 1.081628 -1.765924 15 16 0 -1.808498 -0.001218 0.360570 16 8 0 -3.133031 -0.005221 -0.169791 17 8 0 -1.413914 0.026708 1.729847 18 1 0 -0.611211 -2.463797 -0.706752 19 1 0 -0.617673 2.447962 -0.747311 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0228522 0.7020603 0.6543020 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 337.9565606180 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: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\c_ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999416 0.033856 -0.000851 -0.004661 Ang= 3.92 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) = 0.394856731191E-02 A.U. after 17 cycles NFock= 16 Conv=0.72D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003897723 0.003390031 0.002129968 2 6 0.004488845 -0.003557317 0.001725960 3 6 -0.001442784 -0.000027462 -0.001285699 4 6 0.000743684 -0.001640013 0.000221657 5 6 0.000759238 0.001578637 0.000370064 6 6 -0.001356842 0.000153819 -0.001067593 7 6 -0.005205131 -0.001222648 0.000377467 8 6 -0.005964253 0.000864881 0.001060795 9 1 -0.000024205 -0.000029259 0.000028576 10 1 -0.000046499 -0.000029169 0.000031056 11 1 -0.000038590 0.000027022 0.000027364 12 1 -0.000031887 0.000032338 0.000031701 13 1 0.000371861 -0.000141882 -0.000818136 14 1 0.000590762 0.000235468 -0.000926015 15 16 0.002618942 0.000507922 -0.001046813 16 8 0.000470297 -0.000139381 -0.000102676 17 8 -0.000273320 -0.000228373 -0.000369446 18 1 0.000121902 -0.000060686 -0.000105745 19 1 0.000320255 0.000286073 -0.000282484 ------------------------------------------------------------------- Cartesian Forces: Max 0.005964253 RMS 0.001662492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004171268 RMS 0.000696045 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02724 0.00453 0.00537 0.00663 0.00804 Eigenvalues --- 0.00840 0.01038 0.01204 0.01505 0.01604 Eigenvalues --- 0.01711 0.01938 0.02046 0.02221 0.02291 Eigenvalues --- 0.02540 0.02864 0.03008 0.03124 0.03433 Eigenvalues --- 0.03480 0.04169 0.06406 0.07860 0.09956 Eigenvalues --- 0.10370 0.10908 0.11038 0.11058 0.11326 Eigenvalues --- 0.14723 0.14809 0.15990 0.22884 0.23518 Eigenvalues --- 0.25867 0.26177 0.27018 0.27119 0.27488 Eigenvalues --- 0.27967 0.30062 0.37140 0.38453 0.42053 Eigenvalues --- 0.50073 0.52741 0.58341 0.62541 0.64812 Eigenvalues --- 0.71026 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 -0.52920 -0.50178 -0.30717 0.30377 -0.25003 D12 R20 R19 A29 A41 1 0.24621 -0.11994 -0.11285 0.10651 -0.08105 RFO step: Lambda0=4.227805026D-04 Lambda=-2.60251601D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01349506 RMS(Int)= 0.00015994 Iteration 2 RMS(Cart)= 0.00017626 RMS(Int)= 0.00006533 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75802 -0.00202 0.00000 0.00189 0.00183 2.75985 R2 2.75367 -0.00099 0.00000 0.00074 0.00074 2.75442 R3 2.59669 0.00396 0.00000 -0.00043 -0.00048 2.59621 R4 2.75467 -0.00114 0.00000 -0.00007 -0.00008 2.75459 R5 2.59550 0.00417 0.00000 0.00003 0.00002 2.59553 R6 2.56002 0.00080 0.00000 0.00003 0.00004 2.56005 R7 2.05960 -0.00003 0.00000 0.00003 0.00003 2.05963 R8 2.73714 -0.00141 0.00000 -0.00056 -0.00056 2.73658 R9 2.05902 -0.00004 0.00000 -0.00010 -0.00010 2.05892 R10 2.56016 0.00078 0.00000 -0.00006 -0.00005 2.56011 R11 2.05893 -0.00003 0.00000 -0.00001 -0.00001 2.05892 R12 2.05960 -0.00003 0.00000 0.00005 0.00005 2.05965 R13 2.05240 0.00010 0.00000 -0.00035 -0.00034 2.05206 R14 4.42728 -0.00154 0.00000 0.05583 0.05584 4.48312 R15 2.04957 0.00003 0.00000 -0.00112 -0.00112 2.04845 R16 2.05208 0.00003 0.00000 -0.00042 -0.00039 2.05169 R17 4.43821 -0.00162 0.00000 0.05532 0.05533 4.49354 R18 2.04889 0.00016 0.00000 -0.00050 -0.00050 2.04839 R19 4.65677 0.00018 0.00000 0.03515 0.03517 4.69194 R20 4.66247 0.00021 0.00000 0.03124 0.03125 4.69372 R21 2.69621 -0.00040 0.00000 -0.00246 -0.00246 2.69375 R22 2.69337 -0.00042 0.00000 -0.00323 -0.00323 2.69014 A1 2.06003 0.00017 0.00000 -0.00126 -0.00125 2.05878 A2 2.08553 -0.00005 0.00000 0.00743 0.00724 2.09276 A3 2.12068 -0.00011 0.00000 -0.00303 -0.00299 2.11769 A4 2.05872 0.00030 0.00000 -0.00007 -0.00006 2.05866 A5 2.08825 -0.00024 0.00000 0.00490 0.00476 2.09300 A6 2.11965 -0.00006 0.00000 -0.00210 -0.00208 2.11757 A7 2.11876 0.00004 0.00000 0.00071 0.00069 2.11945 A8 2.04440 -0.00003 0.00000 -0.00022 -0.00022 2.04418 A9 2.11987 -0.00001 0.00000 -0.00046 -0.00045 2.11942 A10 2.10500 -0.00029 0.00000 -0.00025 -0.00025 2.10475 A11 2.12274 0.00016 0.00000 0.00013 0.00013 2.12287 A12 2.05544 0.00013 0.00000 0.00012 0.00012 2.05556 A13 2.10471 -0.00028 0.00000 0.00004 0.00004 2.10475 A14 2.05558 0.00013 0.00000 0.00000 0.00000 2.05558 A15 2.12289 0.00015 0.00000 -0.00004 -0.00004 2.12285 A16 2.11855 0.00006 0.00000 0.00089 0.00088 2.11943 A17 2.04470 -0.00004 0.00000 -0.00049 -0.00048 2.04422 A18 2.11979 -0.00001 0.00000 -0.00038 -0.00038 2.11941 A19 2.16650 -0.00050 0.00000 0.00048 0.00032 2.16682 A20 1.60981 -0.00058 0.00000 -0.01796 -0.01792 1.59189 A21 2.11315 0.00000 0.00000 0.00245 0.00249 2.11563 A22 1.94800 0.00029 0.00000 0.00343 0.00336 1.95136 A23 1.96927 0.00038 0.00000 0.00940 0.00936 1.97863 A24 2.16912 -0.00061 0.00000 -0.00143 -0.00154 2.16758 A25 1.60490 -0.00052 0.00000 -0.01481 -0.01478 1.59011 A26 2.11472 -0.00011 0.00000 0.00073 0.00080 2.11552 A27 1.94822 0.00040 0.00000 0.00338 0.00337 1.95160 A28 1.96425 0.00056 0.00000 0.01774 0.01770 1.98194 A29 1.28728 0.00092 0.00000 -0.01049 -0.01059 1.27669 A30 1.19787 0.00036 0.00000 -0.01321 -0.01317 1.18470 A31 1.88650 -0.00049 0.00000 -0.02464 -0.02478 1.86172 A32 1.98075 0.00000 0.00000 0.00186 0.00189 1.98265 A33 1.19690 0.00042 0.00000 -0.01290 -0.01285 1.18404 A34 1.88434 -0.00038 0.00000 -0.02083 -0.02101 1.86333 A35 1.96641 0.00019 0.00000 0.02481 0.02473 1.99114 A36 0.92309 0.00003 0.00000 -0.01237 -0.01225 0.91084 A37 1.48865 -0.00035 0.00000 -0.02251 -0.02266 1.46600 A38 2.43325 0.00006 0.00000 -0.00270 -0.00270 2.43054 A39 1.48740 -0.00023 0.00000 -0.01993 -0.02009 1.46731 A40 2.41748 0.00025 0.00000 0.02148 0.02135 2.43883 A41 2.23214 0.00010 0.00000 0.01588 0.01572 2.24787 D1 -0.00443 0.00003 0.00000 0.00491 0.00491 0.00049 D2 -2.95436 0.00002 0.00000 -0.01044 -0.01049 -2.96485 D3 2.94342 0.00008 0.00000 0.02229 0.02237 2.96579 D4 -0.00651 0.00006 0.00000 0.00694 0.00696 0.00045 D5 -0.02295 -0.00002 0.00000 -0.00247 -0.00249 -0.02544 D6 3.13694 -0.00003 0.00000 -0.00361 -0.00363 3.13331 D7 -2.96669 -0.00007 0.00000 -0.02144 -0.02140 -2.98809 D8 0.19320 -0.00008 0.00000 -0.02258 -0.02254 0.17066 D9 0.67862 0.00060 0.00000 -0.04263 -0.04268 0.63594 D10 -0.77683 0.00002 0.00000 -0.02112 -0.02115 -0.79798 D11 -2.84473 -0.00003 0.00000 -0.02085 -0.02089 -2.86563 D12 -2.66365 0.00068 0.00000 -0.02437 -0.02437 -2.68802 D13 2.16409 0.00010 0.00000 -0.00286 -0.00285 2.16124 D14 0.09618 0.00005 0.00000 -0.00259 -0.00259 0.09359 D15 0.02907 -0.00003 0.00000 -0.00435 -0.00434 0.02473 D16 -3.13124 0.00002 0.00000 -0.00272 -0.00271 -3.13396 D17 2.97537 -0.00003 0.00000 0.01210 0.01208 2.98745 D18 -0.18494 0.00002 0.00000 0.01373 0.01371 -0.17123 D19 -0.66710 -0.00078 0.00000 0.03408 0.03411 -0.63298 D20 0.78239 -0.00007 0.00000 0.01257 0.01262 0.79501 D21 2.84126 0.00021 0.00000 0.02412 0.02416 2.86542 D22 2.67303 -0.00084 0.00000 0.01792 0.01792 2.69095 D23 -2.16068 -0.00013 0.00000 -0.00360 -0.00357 -2.16425 D24 -0.10181 0.00016 0.00000 0.00795 0.00796 -0.09384 D25 -0.02679 0.00002 0.00000 0.00113 0.00112 -0.02567 D26 3.11938 0.00005 0.00000 0.00157 0.00157 3.12095 D27 3.13434 -0.00003 0.00000 -0.00057 -0.00058 3.13375 D28 -0.00268 0.00000 0.00000 -0.00013 -0.00013 -0.00282 D29 -0.00145 0.00001 0.00000 0.00154 0.00154 0.00009 D30 -3.13854 0.00003 0.00000 0.00180 0.00181 -3.13673 D31 3.13574 -0.00003 0.00000 0.00111 0.00110 3.13684 D32 -0.00135 -0.00001 0.00000 0.00138 0.00138 0.00003 D33 0.02658 -0.00001 0.00000 -0.00079 -0.00077 0.02580 D34 -3.13410 0.00000 0.00000 0.00040 0.00042 -3.13368 D35 -3.11970 -0.00003 0.00000 -0.00106 -0.00106 -3.12075 D36 0.00281 -0.00002 0.00000 0.00013 0.00013 0.00294 D37 0.86943 0.00045 0.00000 0.01212 0.01201 0.88144 D38 1.33842 0.00026 0.00000 0.00926 0.00920 1.34762 D39 2.68547 0.00039 0.00000 -0.00764 -0.00748 2.67799 D40 -1.01766 -0.00009 0.00000 -0.01113 -0.01116 -1.02882 D41 3.05514 0.00026 0.00000 0.00840 0.00827 3.06340 D42 -2.75906 0.00007 0.00000 0.00553 0.00546 -2.75360 D43 -1.41201 0.00020 0.00000 -0.01136 -0.01122 -1.42323 D44 1.16805 -0.00028 0.00000 -0.01485 -0.01490 1.15314 D45 -0.87071 -0.00045 0.00000 -0.01069 -0.01061 -0.88132 D46 -1.34043 -0.00029 0.00000 -0.00756 -0.00754 -1.34797 D47 -2.68954 -0.00024 0.00000 0.01395 0.01378 -2.67576 D48 1.03450 -0.00017 0.00000 -0.01629 -0.01637 1.01813 D49 -3.05386 -0.00024 0.00000 -0.00956 -0.00942 -3.06328 D50 2.75960 -0.00008 0.00000 -0.00642 -0.00635 2.75326 D51 1.41049 -0.00004 0.00000 0.01508 0.01497 1.42547 D52 -1.14865 0.00004 0.00000 -0.01516 -0.01518 -1.16384 Item Value Threshold Converged? Maximum Force 0.004171 0.000450 NO RMS Force 0.000696 0.000300 NO Maximum Displacement 0.056440 0.001800 NO RMS Displacement 0.013482 0.001200 NO Predicted change in Energy= 8.345593D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.645149 -0.692676 -0.689081 2 6 0 0.665420 0.765584 -0.611742 3 6 0 1.817581 1.400569 0.016044 4 6 0 2.855719 0.670441 0.489806 5 6 0 2.835386 -0.775537 0.413415 6 6 0 1.777908 -1.422308 -0.133189 7 6 0 -0.500896 -1.342058 -1.079419 8 6 0 -0.461313 1.484183 -0.928872 9 1 0 1.815303 2.488984 0.073075 10 1 0 3.726979 1.142755 0.942473 11 1 0 3.692369 -1.317171 0.812536 12 1 0 1.745010 -2.510192 -0.191069 13 1 0 -1.185443 -0.969179 -1.835423 14 1 0 -1.156983 1.211937 -1.716707 15 16 0 -1.817336 0.012703 0.355750 16 8 0 -3.124604 0.058542 -0.210747 17 8 0 -1.441710 -0.075968 1.725994 18 1 0 -0.631238 -2.404279 -0.906963 19 1 0 -0.562041 2.525322 -0.644519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460450 0.000000 3 C 2.500695 1.457668 0.000000 4 C 2.852101 2.453542 1.354721 0.000000 5 C 2.453467 2.852149 2.435009 1.448137 0.000000 6 C 1.457574 2.500702 2.827098 2.435035 1.354750 7 C 1.373856 2.453807 3.754648 4.216573 3.698686 8 C 2.453666 1.373493 2.468444 3.698313 4.216194 9 H 3.474638 2.182044 1.089911 2.136172 3.437078 10 H 3.940616 3.454126 2.137883 1.089534 2.180525 11 H 3.454041 3.940666 3.396372 2.180536 1.089534 12 H 2.181989 3.474649 3.916914 3.437105 2.136199 13 H 2.177526 2.816468 4.249917 4.942270 4.611056 14 H 2.816247 2.177460 3.447614 4.611257 4.942316 15 S 2.766417 2.768925 3.905662 4.721020 4.719372 16 O 3.873521 3.876207 5.126174 6.052227 6.050351 17 O 3.250830 3.257792 3.965737 4.533562 4.528334 18 H 2.146210 3.437514 4.617957 4.854249 4.051380 19 H 3.437267 2.145790 2.713671 4.050723 4.853597 6 7 8 9 10 6 C 0.000000 7 C 2.468753 0.000000 8 C 3.754319 2.830525 0.000000 9 H 3.916906 4.622760 2.682630 0.000000 10 H 3.396392 5.304458 4.600032 2.494532 0.000000 11 H 2.137898 4.600390 5.304070 4.307783 2.463599 12 H 1.089919 2.682871 4.622472 5.006643 4.307800 13 H 3.447372 1.085903 2.713888 4.960417 6.025684 14 H 4.249749 2.712836 1.085707 3.697115 5.561395 15 S 3.901807 2.372362 2.377879 4.405444 5.688646 16 O 5.121870 3.098405 3.105040 5.512739 7.032043 17 O 3.954128 3.218456 3.231650 4.463099 5.367918 18 H 2.714217 1.083994 3.892235 5.557883 5.915735 19 H 4.617424 3.892236 1.083961 2.483551 4.777628 11 12 13 14 15 11 H 0.000000 12 H 2.494539 0.000000 13 H 5.561100 3.696779 0.000000 14 H 6.025751 4.960179 2.184530 0.000000 15 S 5.686305 4.399355 2.482866 2.483809 0.000000 16 O 7.029282 5.505626 2.730591 2.733087 1.425472 17 O 5.360388 4.444746 3.680651 3.686727 1.423561 18 H 4.778290 2.484005 1.796856 3.742874 2.973731 19 H 5.915045 5.557382 3.744118 1.796809 2.981536 16 17 18 19 16 O 0.000000 17 O 2.569278 0.000000 18 H 3.573104 3.606988 0.000000 19 H 3.583279 3.627651 4.937066 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 0.654379 -0.724433 -0.650229 2 6 0 0.657423 0.735982 -0.640736 3 6 0 1.804783 1.413031 -0.049155 4 6 0 2.853869 0.718032 0.452504 5 6 0 2.850619 -0.730073 0.443389 6 6 0 1.798459 -1.414003 -0.067050 7 6 0 -0.485574 -1.404759 -1.003986 8 6 0 -0.479374 1.425695 -0.984933 9 1 0 1.789645 2.502818 -0.042670 10 1 0 3.721489 1.221138 0.878182 11 1 0 3.715940 -1.242405 0.862696 12 1 0 1.778413 -2.503713 -0.074223 13 1 0 -1.178118 -1.075527 -1.772865 14 1 0 -1.175409 1.108933 -1.755619 15 16 0 -1.811492 -0.000460 0.373689 16 8 0 -3.121868 0.003545 -0.187442 17 8 0 -1.428381 -0.020931 1.744576 18 1 0 -0.602282 -2.459289 -0.781751 19 1 0 -0.591314 2.477654 -0.748663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9989845 0.7007070 0.6546348 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 337.6206301119 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: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\c_ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.008444 0.001020 0.000832 Ang= -0.98 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) = 0.399312024791E-02 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000716517 -0.000621505 -0.000357620 2 6 -0.000604096 0.000563463 -0.000212826 3 6 0.000252321 0.000019030 0.000226547 4 6 -0.000111012 0.000289399 -0.000028956 5 6 -0.000131815 -0.000277681 -0.000063089 6 6 0.000252562 -0.000047844 0.000207874 7 6 0.001272831 0.000002758 -0.000438338 8 6 0.001187696 0.000106995 -0.000397680 9 1 0.000002823 0.000003940 -0.000001731 10 1 0.000007341 0.000002058 -0.000005690 11 1 0.000007996 -0.000003784 -0.000001096 12 1 -0.000001207 -0.000004976 0.000002493 13 1 -0.000157651 0.000068607 0.000245820 14 1 -0.000199117 -0.000106066 0.000220978 15 16 -0.000951946 -0.000163963 0.000508637 16 8 -0.000109596 0.000060750 0.000049365 17 8 0.000111088 0.000102950 0.000027695 18 1 -0.000036315 0.000030834 0.000006869 19 1 -0.000075386 -0.000024961 0.000010749 ------------------------------------------------------------------- Cartesian Forces: Max 0.001272831 RMS 0.000350440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000667852 RMS 0.000143024 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03668 0.00478 0.00543 0.00684 0.00806 Eigenvalues --- 0.00840 0.01038 0.01233 0.01504 0.01591 Eigenvalues --- 0.01730 0.01939 0.02191 0.02222 0.02294 Eigenvalues --- 0.02542 0.02864 0.03029 0.03180 0.03449 Eigenvalues --- 0.03490 0.04256 0.06415 0.07879 0.10051 Eigenvalues --- 0.10372 0.10908 0.11039 0.11060 0.11336 Eigenvalues --- 0.14723 0.14812 0.16006 0.22892 0.23527 Eigenvalues --- 0.25869 0.26179 0.27023 0.27121 0.27489 Eigenvalues --- 0.27967 0.30073 0.37186 0.38455 0.42055 Eigenvalues --- 0.50073 0.52742 0.58351 0.62569 0.64813 Eigenvalues --- 0.71028 Eigenvectors required to have negative eigenvalues: R17 R14 D9 D19 D12 1 -0.52348 -0.51602 0.30458 -0.29866 0.24402 D22 R19 R20 A29 R3 1 -0.23971 -0.11946 -0.11711 0.11061 0.08154 RFO step: Lambda0=3.061920407D-05 Lambda=-1.39016047D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00380549 RMS(Int)= 0.00001365 Iteration 2 RMS(Cart)= 0.00001250 RMS(Int)= 0.00000541 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75985 0.00038 0.00000 -0.00110 -0.00111 2.75874 R2 2.75442 0.00020 0.00000 -0.00051 -0.00051 2.75391 R3 2.59621 -0.00067 0.00000 0.00084 0.00084 2.59705 R4 2.75459 0.00021 0.00000 -0.00060 -0.00060 2.75399 R5 2.59553 -0.00053 0.00000 0.00132 0.00132 2.59684 R6 2.56005 -0.00012 0.00000 0.00032 0.00032 2.56037 R7 2.05963 0.00000 0.00000 -0.00003 -0.00003 2.05960 R8 2.73658 0.00026 0.00000 -0.00027 -0.00027 2.73631 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56011 -0.00012 0.00000 0.00028 0.00028 2.56039 R11 2.05892 0.00001 0.00000 0.00000 0.00000 2.05892 R12 2.05965 0.00000 0.00000 -0.00005 -0.00005 2.05960 R13 2.05206 0.00000 0.00000 0.00002 0.00002 2.05208 R14 4.48312 0.00061 0.00000 -0.00885 -0.00885 4.47427 R15 2.04845 -0.00002 0.00000 0.00005 0.00005 2.04850 R16 2.05169 0.00004 0.00000 0.00030 0.00030 2.05199 R17 4.49354 0.00055 0.00000 -0.01759 -0.01759 4.47595 R18 2.04839 -0.00001 0.00000 0.00007 0.00007 2.04846 R19 4.69194 -0.00003 0.00000 -0.00653 -0.00653 4.68541 R20 4.69372 -0.00004 0.00000 -0.00823 -0.00823 4.68549 R21 2.69375 0.00008 0.00000 0.00042 0.00042 2.69417 R22 2.69014 0.00005 0.00000 0.00065 0.00065 2.69079 A1 2.05878 -0.00005 0.00000 0.00033 0.00033 2.05911 A2 2.09276 0.00002 0.00000 -0.00156 -0.00157 2.09119 A3 2.11769 0.00002 0.00000 0.00077 0.00078 2.11846 A4 2.05866 -0.00004 0.00000 0.00036 0.00036 2.05902 A5 2.09300 0.00000 0.00000 -0.00161 -0.00161 2.09139 A6 2.11757 0.00004 0.00000 0.00080 0.00081 2.11838 A7 2.11945 -0.00002 0.00000 -0.00036 -0.00036 2.11909 A8 2.04418 0.00001 0.00000 0.00030 0.00030 2.04449 A9 2.11942 0.00001 0.00000 0.00006 0.00006 2.11948 A10 2.10475 0.00005 0.00000 0.00002 0.00002 2.10477 A11 2.12287 -0.00003 0.00000 -0.00013 -0.00013 2.12274 A12 2.05556 -0.00003 0.00000 0.00011 0.00011 2.05567 A13 2.10475 0.00006 0.00000 0.00000 0.00000 2.10475 A14 2.05558 -0.00003 0.00000 0.00010 0.00010 2.05568 A15 2.12285 -0.00003 0.00000 -0.00010 -0.00010 2.12275 A16 2.11943 -0.00001 0.00000 -0.00035 -0.00036 2.11907 A17 2.04422 0.00001 0.00000 0.00029 0.00029 2.04451 A18 2.11941 0.00001 0.00000 0.00006 0.00006 2.11947 A19 2.16682 0.00016 0.00000 -0.00006 -0.00006 2.16676 A20 1.59189 0.00018 0.00000 0.00258 0.00258 1.59447 A21 2.11563 -0.00002 0.00000 -0.00049 -0.00049 2.11515 A22 1.95136 -0.00006 0.00000 -0.00041 -0.00041 1.95095 A23 1.97863 -0.00009 0.00000 -0.00069 -0.00069 1.97794 A24 2.16758 0.00014 0.00000 -0.00052 -0.00053 2.16706 A25 1.59011 0.00017 0.00000 0.00396 0.00397 1.59408 A26 2.11552 0.00002 0.00000 -0.00033 -0.00033 2.11520 A27 1.95160 -0.00008 0.00000 -0.00065 -0.00065 1.95094 A28 1.98194 -0.00012 0.00000 -0.00380 -0.00380 1.97814 A29 1.27669 -0.00024 0.00000 0.00239 0.00238 1.27908 A30 1.18470 -0.00010 0.00000 0.00213 0.00214 1.18684 A31 1.86172 0.00015 0.00000 0.00736 0.00735 1.86907 A32 1.98265 0.00000 0.00000 0.00046 0.00047 1.98311 A33 1.18404 -0.00010 0.00000 0.00262 0.00262 1.18667 A34 1.86333 0.00009 0.00000 0.00581 0.00579 1.86912 A35 1.99114 -0.00009 0.00000 -0.00921 -0.00922 1.98192 A36 0.91084 -0.00001 0.00000 0.00178 0.00179 0.91262 A37 1.46600 0.00011 0.00000 0.00730 0.00729 1.47329 A38 2.43054 -0.00002 0.00000 0.00146 0.00144 2.43199 A39 1.46731 0.00006 0.00000 0.00602 0.00600 1.47331 A40 2.43883 -0.00009 0.00000 -0.00815 -0.00816 2.43067 A41 2.24787 -0.00001 0.00000 -0.00342 -0.00345 2.24441 D1 0.00049 0.00000 0.00000 -0.00054 -0.00054 -0.00005 D2 -2.96485 -0.00002 0.00000 0.00216 0.00215 -2.96270 D3 2.96579 0.00001 0.00000 -0.00331 -0.00330 2.96248 D4 0.00045 -0.00001 0.00000 -0.00061 -0.00061 -0.00016 D5 -0.02544 0.00000 0.00000 0.00008 0.00008 -0.02535 D6 3.13331 0.00000 0.00000 0.00011 0.00011 3.13342 D7 -2.98809 0.00000 0.00000 0.00314 0.00314 -2.98495 D8 0.17066 -0.00001 0.00000 0.00317 0.00317 0.17383 D9 0.63594 -0.00024 0.00000 0.00735 0.00735 0.64329 D10 -0.79798 0.00001 0.00000 0.00470 0.00469 -0.79329 D11 -2.86563 0.00000 0.00000 0.00390 0.00389 -2.86173 D12 -2.68802 -0.00024 0.00000 0.00443 0.00443 -2.68359 D13 2.16124 0.00001 0.00000 0.00178 0.00178 2.16302 D14 0.09359 0.00000 0.00000 0.00098 0.00098 0.09457 D15 0.02473 -0.00001 0.00000 0.00069 0.00069 0.02542 D16 -3.13396 -0.00001 0.00000 0.00061 0.00061 -3.13335 D17 2.98745 0.00001 0.00000 -0.00230 -0.00230 2.98515 D18 -0.17123 0.00001 0.00000 -0.00239 -0.00239 -0.17362 D19 -0.63298 0.00025 0.00000 -0.00935 -0.00934 -0.64233 D20 0.79501 0.00002 0.00000 -0.00192 -0.00192 0.79309 D21 2.86542 0.00000 0.00000 -0.00390 -0.00390 2.86152 D22 2.69095 0.00024 0.00000 -0.00650 -0.00650 2.68445 D23 -2.16425 0.00001 0.00000 0.00093 0.00093 -2.16332 D24 -0.09384 -0.00001 0.00000 -0.00105 -0.00105 -0.09489 D25 -0.02567 0.00000 0.00000 -0.00036 -0.00036 -0.02604 D26 3.12095 0.00000 0.00000 -0.00029 -0.00029 3.12066 D27 3.13375 0.00001 0.00000 -0.00027 -0.00027 3.13348 D28 -0.00282 0.00000 0.00000 -0.00020 -0.00020 -0.00301 D29 0.00009 0.00000 0.00000 -0.00012 -0.00012 -0.00004 D30 -3.13673 0.00000 0.00000 0.00001 0.00001 -3.13672 D31 3.13684 0.00001 0.00000 -0.00019 -0.00019 3.13665 D32 0.00003 0.00000 0.00000 -0.00006 -0.00006 -0.00004 D33 0.02580 0.00000 0.00000 0.00025 0.00025 0.02606 D34 -3.13368 0.00000 0.00000 0.00022 0.00022 -3.13346 D35 -3.12075 0.00000 0.00000 0.00012 0.00012 -3.12063 D36 0.00294 0.00000 0.00000 0.00009 0.00009 0.00303 D37 0.88144 -0.00010 0.00000 -0.00181 -0.00182 0.87962 D38 1.34762 -0.00005 0.00000 -0.00099 -0.00099 1.34663 D39 2.67799 -0.00009 0.00000 0.00320 0.00321 2.68120 D40 -1.02882 0.00008 0.00000 0.00759 0.00759 -1.02123 D41 3.06340 -0.00006 0.00000 -0.00119 -0.00119 3.06221 D42 -2.75360 0.00000 0.00000 -0.00037 -0.00037 -2.75397 D43 -1.42323 -0.00005 0.00000 0.00382 0.00383 -1.41940 D44 1.15314 0.00012 0.00000 0.00821 0.00821 1.16135 D45 -0.88132 0.00012 0.00000 0.00168 0.00168 -0.87964 D46 -1.34797 0.00008 0.00000 0.00126 0.00126 -1.34670 D47 -2.67576 0.00004 0.00000 -0.00538 -0.00539 -2.68115 D48 1.01813 0.00004 0.00000 0.00462 0.00461 1.02273 D49 -3.06328 0.00005 0.00000 0.00114 0.00115 -3.06213 D50 2.75326 0.00001 0.00000 0.00073 0.00073 2.75399 D51 1.42547 -0.00003 0.00000 -0.00592 -0.00593 1.41954 D52 -1.16384 -0.00003 0.00000 0.00408 0.00407 -1.15976 Item Value Threshold Converged? Maximum Force 0.000668 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.022832 0.001800 NO RMS Displacement 0.003808 0.001200 NO Predicted change in Energy= 8.371395D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646660 -0.693413 -0.689942 2 6 0 0.665917 0.764213 -0.611469 3 6 0 1.816778 1.399788 0.017364 4 6 0 2.855567 0.669920 0.490583 5 6 0 2.836456 -0.775850 0.412677 6 6 0 1.779427 -1.423001 -0.134715 7 6 0 -0.501239 -1.341733 -1.078152 8 6 0 -0.463679 1.480649 -0.926316 9 1 0 1.813425 2.488112 0.075744 10 1 0 3.726281 1.142590 0.943935 11 1 0 3.693772 -1.317282 0.811350 12 1 0 1.747290 -2.510829 -0.193587 13 1 0 -1.184151 -0.970576 -1.836497 14 1 0 -1.155598 1.211129 -1.718599 15 16 0 -1.816715 0.013751 0.349467 16 8 0 -3.127778 0.061033 -0.208643 17 8 0 -1.436834 -0.063885 1.719566 18 1 0 -0.632838 -2.403430 -0.903284 19 1 0 -0.567481 2.520467 -0.638121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459864 0.000000 3 C 2.500190 1.457349 0.000000 4 C 2.851594 2.453156 1.354890 0.000000 5 C 2.453115 2.851650 2.435040 1.447993 0.000000 6 C 1.457304 2.500221 2.827130 2.435035 1.354901 7 C 1.374299 2.452561 3.753571 4.216139 3.699055 8 C 2.452606 1.374190 2.469323 3.698957 4.216110 9 H 3.474150 2.181940 1.089893 2.136346 3.437086 10 H 3.940117 3.453733 2.137963 1.089535 2.180466 11 H 3.453691 3.940170 3.396468 2.180470 1.089532 12 H 2.181915 3.474175 3.916919 3.437081 2.136350 13 H 2.177906 2.816547 4.249823 4.942251 4.611072 14 H 2.816656 2.177932 3.447343 4.611165 4.942360 15 S 2.765624 2.765874 3.903033 4.720243 4.720114 16 O 3.879076 3.879286 5.127571 6.054757 6.054627 17 O 3.246996 3.246696 3.952951 4.524774 4.525026 18 H 2.146343 3.435970 4.616566 4.853588 4.051762 19 H 3.435964 2.146255 2.714825 4.051637 4.853522 6 7 8 9 10 6 C 0.000000 7 C 2.469436 0.000000 8 C 3.753577 2.826713 0.000000 9 H 3.916919 4.621348 2.684084 0.000000 10 H 3.396466 5.304019 4.600857 2.494634 0.000000 11 H 2.137974 4.600971 5.303989 4.307881 2.463657 12 H 1.089893 2.684236 4.621382 5.006627 4.307880 13 H 3.447251 1.085916 2.712197 4.960307 6.025662 14 H 4.249906 2.712096 1.085866 3.696681 5.561162 15 S 3.902682 2.367681 2.368569 4.401738 5.687923 16 O 5.127230 3.102017 3.102868 5.512447 7.033941 17 O 3.953465 3.214880 3.214546 4.447361 5.358632 18 H 2.714952 1.084019 3.887830 5.556067 5.915099 19 H 4.616529 3.887751 1.083998 2.485833 4.778895 11 12 13 14 15 11 H 0.000000 12 H 2.494643 0.000000 13 H 5.561064 3.696603 0.000000 14 H 6.025769 4.960382 2.185075 0.000000 15 S 5.687746 4.401198 2.479410 2.479453 0.000000 16 O 7.033753 5.511895 2.737118 2.737185 1.425696 17 O 5.359009 4.448183 3.678521 3.677734 1.423906 18 H 4.779042 2.486004 1.796637 3.742066 2.968790 19 H 5.915028 5.556052 3.742161 1.796574 2.969771 16 17 18 19 16 O 0.000000 17 O 2.567661 0.000000 18 H 3.575029 3.605443 0.000000 19 H 3.576085 3.604627 4.931465 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 0.655915 -0.730020 -0.645005 2 6 0 0.656024 0.729844 -0.645283 3 6 0 1.801786 1.413455 -0.058962 4 6 0 2.852959 0.723863 0.446238 5 6 0 2.852840 -0.724129 0.446443 6 6 0 1.801517 -1.413675 -0.058533 7 6 0 -0.485350 -1.413337 -0.990389 8 6 0 -0.484868 1.413376 -0.991040 9 1 0 1.784136 2.503205 -0.059267 10 1 0 3.719797 1.231680 0.867901 11 1 0 3.719603 -1.231977 0.868216 12 1 0 1.783671 -2.503422 -0.058518 13 1 0 -1.177479 -1.092617 -1.763247 14 1 0 -1.177585 1.092458 -1.763219 15 16 0 -1.810808 -0.000185 0.370521 16 8 0 -3.125532 -0.000278 -0.180939 17 8 0 -1.422152 0.001189 1.740357 18 1 0 -0.601673 -2.465690 -0.757750 19 1 0 -0.601001 2.465775 -0.758614 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052125 0.7011212 0.6546239 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 337.7106539790 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: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\c_ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004172 -0.000368 -0.000451 Ang= 0.48 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) = 0.400179293530E-02 A.U. after 16 cycles NFock= 15 Conv=0.23D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016637 -0.000009457 -0.000010678 2 6 0.000058012 -0.000015772 0.000008468 3 6 -0.000004751 0.000004564 -0.000001748 4 6 0.000005816 -0.000002774 0.000004666 5 6 0.000001881 0.000000252 0.000002761 6 6 -0.000000862 -0.000006391 0.000006256 7 6 0.000052862 -0.000000968 -0.000034370 8 6 -0.000036756 0.000005686 -0.000013797 9 1 0.000000295 0.000000615 0.000000413 10 1 0.000000382 0.000000090 -0.000000061 11 1 0.000000599 -0.000000208 -0.000000215 12 1 0.000000185 -0.000000452 -0.000000035 13 1 -0.000011158 0.000002257 0.000021289 14 1 -0.000003208 -0.000003096 -0.000002446 15 16 -0.000019098 0.000038960 0.000003128 16 8 -0.000016366 -0.000007223 0.000003448 17 8 0.000001296 -0.000019373 0.000013726 18 1 -0.000008489 0.000007267 0.000004062 19 1 -0.000004001 0.000006024 -0.000004867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058012 RMS 0.000015410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051858 RMS 0.000008141 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03506 0.00490 0.00545 0.00665 0.00781 Eigenvalues --- 0.00824 0.01037 0.01254 0.01476 0.01571 Eigenvalues --- 0.01735 0.01939 0.02220 0.02241 0.02299 Eigenvalues --- 0.02543 0.02864 0.03034 0.03202 0.03459 Eigenvalues --- 0.03495 0.04267 0.06407 0.07875 0.10081 Eigenvalues --- 0.10373 0.10908 0.11039 0.11061 0.11335 Eigenvalues --- 0.14723 0.14812 0.16004 0.22890 0.23529 Eigenvalues --- 0.25870 0.26179 0.27026 0.27120 0.27489 Eigenvalues --- 0.27967 0.30083 0.37254 0.38456 0.42057 Eigenvalues --- 0.50074 0.52744 0.58358 0.62632 0.64813 Eigenvalues --- 0.71030 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 -0.52047 -0.51689 0.30400 -0.29359 0.23854 D22 R19 R20 A29 A41 1 -0.23146 -0.13424 -0.12473 0.10853 -0.08068 RFO step: Lambda0=1.347824471D-08 Lambda=-1.38538407D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031735 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75874 0.00000 0.00000 -0.00003 -0.00003 2.75872 R2 2.75391 0.00001 0.00000 0.00000 0.00000 2.75391 R3 2.59705 -0.00001 0.00000 -0.00001 -0.00001 2.59704 R4 2.75399 0.00000 0.00000 -0.00007 -0.00007 2.75392 R5 2.59684 0.00005 0.00000 0.00014 0.00014 2.59699 R6 2.56037 0.00001 0.00000 0.00003 0.00003 2.56040 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73631 0.00000 0.00000 -0.00001 -0.00001 2.73630 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56039 0.00001 0.00000 0.00002 0.00002 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05208 0.00000 0.00000 -0.00004 -0.00004 2.05205 R14 4.47427 0.00003 0.00000 0.00030 0.00030 4.47457 R15 2.04850 -0.00001 0.00000 -0.00002 -0.00002 2.04848 R16 2.05199 0.00000 0.00000 0.00003 0.00003 2.05202 R17 4.47595 0.00001 0.00000 -0.00082 -0.00082 4.47513 R18 2.04846 0.00000 0.00000 0.00001 0.00001 2.04847 R19 4.68541 -0.00001 0.00000 -0.00028 -0.00028 4.68513 R20 4.68549 0.00000 0.00000 -0.00018 -0.00018 4.68530 R21 2.69417 0.00001 0.00000 0.00005 0.00005 2.69422 R22 2.69079 0.00001 0.00000 0.00007 0.00007 2.69086 A1 2.05911 0.00000 0.00000 -0.00001 -0.00001 2.05910 A2 2.09119 0.00000 0.00000 -0.00006 -0.00006 2.09113 A3 2.11846 0.00000 0.00000 0.00005 0.00005 2.11852 A4 2.05902 0.00000 0.00000 0.00006 0.00006 2.05909 A5 2.09139 -0.00002 0.00000 -0.00023 -0.00023 2.09116 A6 2.11838 0.00001 0.00000 0.00012 0.00012 2.11850 A7 2.11909 0.00000 0.00000 -0.00004 -0.00004 2.11905 A8 2.04449 0.00000 0.00000 0.00003 0.00003 2.04452 A9 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A12 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 A13 2.10475 0.00000 0.00000 0.00002 0.00002 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12275 0.00000 0.00000 -0.00002 -0.00002 2.12273 A16 2.11907 0.00000 0.00000 -0.00003 -0.00003 2.11904 A17 2.04451 0.00000 0.00000 0.00001 0.00001 2.04452 A18 2.11947 0.00000 0.00000 0.00001 0.00001 2.11949 A19 2.16676 0.00002 0.00000 0.00011 0.00011 2.16687 A20 1.59447 0.00002 0.00000 0.00006 0.00006 1.59453 A21 2.11515 -0.00001 0.00000 0.00006 0.00006 2.11521 A22 1.95095 -0.00001 0.00000 -0.00004 -0.00004 1.95091 A23 1.97794 -0.00001 0.00000 -0.00015 -0.00015 1.97779 A24 2.16706 0.00000 0.00000 -0.00013 -0.00013 2.16693 A25 1.59408 0.00001 0.00000 0.00032 0.00032 1.59440 A26 2.11520 0.00000 0.00000 0.00003 0.00003 2.11522 A27 1.95094 0.00000 0.00000 -0.00002 -0.00002 1.95092 A28 1.97814 -0.00001 0.00000 -0.00030 -0.00030 1.97784 A29 1.27908 -0.00001 0.00000 -0.00009 -0.00009 1.27899 A30 1.18684 -0.00001 0.00000 -0.00018 -0.00018 1.18666 A31 1.86907 0.00000 0.00000 0.00035 0.00035 1.86942 A32 1.98311 -0.00001 0.00000 -0.00100 -0.00100 1.98211 A33 1.18667 -0.00001 0.00000 -0.00005 -0.00005 1.18662 A34 1.86912 0.00001 0.00000 0.00051 0.00051 1.86963 A35 1.98192 0.00001 0.00000 0.00062 0.00062 1.98254 A36 0.91262 0.00000 0.00000 -0.00016 -0.00016 0.91246 A37 1.47329 0.00000 0.00000 0.00041 0.00041 1.47370 A38 2.43199 -0.00001 0.00000 -0.00103 -0.00103 2.43096 A39 1.47331 0.00001 0.00000 0.00056 0.00056 1.47387 A40 2.43067 0.00001 0.00000 0.00071 0.00071 2.43137 A41 2.24441 -0.00001 0.00000 -0.00026 -0.00026 2.24415 D1 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00004 D2 -2.96270 0.00000 0.00000 0.00025 0.00025 -2.96245 D3 2.96248 0.00000 0.00000 -0.00013 -0.00013 2.96235 D4 -0.00016 0.00000 0.00000 0.00010 0.00010 -0.00006 D5 -0.02535 0.00000 0.00000 0.00006 0.00006 -0.02530 D6 3.13342 0.00000 0.00000 0.00003 0.00003 3.13345 D7 -2.98495 0.00000 0.00000 0.00022 0.00022 -2.98473 D8 0.17383 0.00000 0.00000 0.00019 0.00019 0.17402 D9 0.64329 -0.00001 0.00000 -0.00022 -0.00022 0.64307 D10 -0.79329 0.00000 0.00000 0.00008 0.00008 -0.79321 D11 -2.86173 0.00001 0.00000 0.00021 0.00021 -2.86152 D12 -2.68359 -0.00001 0.00000 -0.00038 -0.00038 -2.68397 D13 2.16302 0.00000 0.00000 -0.00008 -0.00008 2.16294 D14 0.09457 0.00000 0.00000 0.00005 0.00005 0.09462 D15 0.02542 0.00000 0.00000 -0.00007 -0.00007 0.02535 D16 -3.13335 0.00000 0.00000 -0.00005 -0.00005 -3.13341 D17 2.98515 0.00000 0.00000 -0.00035 -0.00035 2.98480 D18 -0.17362 0.00000 0.00000 -0.00033 -0.00033 -0.17395 D19 -0.64233 0.00000 0.00000 -0.00052 -0.00052 -0.64284 D20 0.79309 0.00000 0.00000 0.00005 0.00005 0.79315 D21 2.86152 0.00000 0.00000 -0.00008 -0.00008 2.86145 D22 2.68445 0.00000 0.00000 -0.00027 -0.00027 2.68418 D23 -2.16332 0.00000 0.00000 0.00030 0.00030 -2.16302 D24 -0.09489 0.00000 0.00000 0.00017 0.00017 -0.09472 D25 -0.02604 0.00000 0.00000 0.00005 0.00005 -0.02598 D26 3.12066 0.00000 0.00000 0.00003 0.00003 3.12069 D27 3.13348 0.00000 0.00000 0.00004 0.00004 3.13351 D28 -0.00301 0.00000 0.00000 0.00001 0.00001 -0.00300 D29 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00001 D30 -3.13672 0.00000 0.00000 0.00000 0.00000 -3.13672 D31 3.13665 0.00000 0.00000 0.00005 0.00005 3.13670 D32 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00001 D33 0.02606 0.00000 0.00000 -0.00008 -0.00008 0.02598 D34 -3.13346 0.00000 0.00000 -0.00005 -0.00005 -3.13351 D35 -3.12063 0.00000 0.00000 -0.00005 -0.00005 -3.12069 D36 0.00303 0.00000 0.00000 -0.00002 -0.00002 0.00301 D37 0.87962 0.00000 0.00000 0.00005 0.00005 0.87967 D38 1.34663 0.00001 0.00000 0.00009 0.00009 1.34672 D39 2.68120 0.00001 0.00000 0.00049 0.00049 2.68169 D40 -1.02123 -0.00001 0.00000 -0.00077 -0.00077 -1.02201 D41 3.06221 0.00000 0.00000 0.00009 0.00009 3.06230 D42 -2.75397 0.00001 0.00000 0.00014 0.00014 -2.75383 D43 -1.41940 0.00001 0.00000 0.00054 0.00054 -1.41886 D44 1.16135 -0.00001 0.00000 -0.00073 -0.00073 1.16063 D45 -0.87964 0.00000 0.00000 -0.00004 -0.00004 -0.87968 D46 -1.34670 0.00000 0.00000 -0.00007 -0.00007 -1.34677 D47 -2.68115 0.00000 0.00000 -0.00027 -0.00027 -2.68142 D48 1.02273 -0.00001 0.00000 -0.00129 -0.00129 1.02145 D49 -3.06213 0.00000 0.00000 -0.00015 -0.00015 -3.06228 D50 2.75399 0.00000 0.00000 -0.00018 -0.00018 2.75381 D51 1.41954 0.00000 0.00000 -0.00038 -0.00038 1.41916 D52 -1.15976 -0.00001 0.00000 -0.00140 -0.00140 -1.16116 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002225 0.001800 NO RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-6.252970D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646771 -0.693368 -0.690072 2 6 0 0.666091 0.764245 -0.611633 3 6 0 1.816864 1.399847 0.017250 4 6 0 2.855568 0.669951 0.490664 5 6 0 2.836413 -0.775816 0.412831 6 6 0 1.779454 -1.422982 -0.134706 7 6 0 -0.501210 -1.341568 -1.078218 8 6 0 -0.463740 1.480488 -0.926407 9 1 0 1.813554 2.488174 0.075542 10 1 0 3.726241 1.142616 0.944096 11 1 0 3.693653 -1.317259 0.811657 12 1 0 1.747307 -2.510808 -0.193562 13 1 0 -1.184279 -0.970345 -1.836362 14 1 0 -1.155403 1.210911 -1.718914 15 16 0 -1.816694 0.014213 0.349373 16 8 0 -3.128080 0.061320 -0.208055 17 8 0 -1.436455 -0.065063 1.719316 18 1 0 -0.633048 -2.403199 -0.903196 19 1 0 -0.567749 2.520298 -0.638241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459850 0.000000 3 C 2.500195 1.457313 0.000000 4 C 2.851589 2.453112 1.354908 0.000000 5 C 2.453105 2.851598 2.435051 1.447987 0.000000 6 C 1.457305 2.500199 2.827163 2.435051 1.354910 7 C 1.374293 2.452497 3.753515 4.216107 3.699057 8 C 2.452497 1.374266 2.469443 3.699036 4.216097 9 H 3.474155 2.181928 1.089891 2.136365 3.437097 10 H 3.940112 3.453690 2.137974 1.089534 2.180464 11 H 3.453682 3.940120 3.396482 2.180465 1.089534 12 H 2.181924 3.474159 3.916951 3.437097 2.136366 13 H 2.177944 2.816493 4.249770 4.942265 4.611146 14 H 2.816492 2.177941 3.447367 4.611156 4.942268 15 S 2.765823 2.765918 3.902952 4.720169 4.720125 16 O 3.879612 3.879783 5.127854 6.054972 6.054871 17 O 3.246498 3.246810 3.953109 4.524522 4.524320 18 H 2.146364 3.435909 4.616541 4.853610 4.051846 19 H 3.435897 2.146344 2.715042 4.051828 4.853600 6 7 8 9 10 6 C 0.000000 7 C 2.469467 0.000000 8 C 3.753511 2.826385 0.000000 9 H 3.916951 4.621279 2.684288 0.000000 10 H 3.396482 5.303986 4.600965 2.494651 0.000000 11 H 2.137976 4.600989 5.303977 4.307895 2.463654 12 H 1.089892 2.684319 4.621281 5.006658 4.307895 13 H 3.447350 1.085896 2.711785 4.960215 6.025675 14 H 4.249764 2.711754 1.085881 3.696780 5.561182 15 S 3.902838 2.367839 2.368135 4.401610 5.687805 16 O 5.127613 3.102535 3.103027 5.512694 7.034086 17 O 3.952646 3.214086 3.214771 4.447873 5.358441 18 H 2.715063 1.084008 3.887445 5.556016 5.915124 19 H 4.616531 3.887417 1.084002 2.486186 4.779136 11 12 13 14 15 11 H 0.000000 12 H 2.494652 0.000000 13 H 5.561167 3.696757 0.000000 14 H 6.025677 4.960204 2.184607 0.000000 15 S 5.687746 4.401434 2.479263 2.479356 0.000000 16 O 7.033942 5.512300 2.737531 2.737829 1.425720 17 O 5.358158 4.447147 3.677768 3.678115 1.423942 18 H 4.779155 2.486212 1.796587 3.741663 2.968810 19 H 5.915116 5.556010 3.741683 1.796576 2.969126 16 17 18 19 16 O 0.000000 17 O 2.567553 0.000000 18 H 3.575228 3.604152 0.000000 19 H 3.575881 3.605110 4.931053 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 0.656009 -0.729676 -0.645484 2 6 0 0.656156 0.730174 -0.645085 3 6 0 1.801819 1.413547 -0.058382 4 6 0 2.852919 0.723709 0.446678 5 6 0 2.852781 -0.724278 0.446251 6 6 0 1.801539 -1.413616 -0.059205 7 6 0 -0.485327 -1.412721 -0.991144 8 6 0 -0.484979 1.413664 -0.990424 9 1 0 1.784193 2.503296 -0.058245 10 1 0 3.719710 1.231334 0.868669 11 1 0 3.719479 -1.232320 0.867930 12 1 0 1.783702 -2.503362 -0.059706 13 1 0 -1.177618 -1.091562 -1.763647 14 1 0 -1.177435 1.093044 -1.762983 15 16 0 -1.810821 0.000040 0.370411 16 8 0 -3.125862 0.000050 -0.180357 17 8 0 -1.421787 -0.000888 1.740178 18 1 0 -0.601871 -2.465118 -0.758867 19 1 0 -0.601336 2.465935 -0.757514 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053507 0.7011080 0.6546202 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 337.7114202961 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: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\c_ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000281 -0.000013 -0.000002 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400174523980E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002453 0.000004321 0.000003667 2 6 0.000012920 -0.000011225 0.000007138 3 6 -0.000003245 -0.000000154 -0.000002233 4 6 0.000002697 -0.000002764 0.000000536 5 6 0.000001251 0.000003086 0.000000047 6 6 -0.000002355 0.000000003 -0.000001018 7 6 -0.000002509 -0.000001054 -0.000008202 8 6 -0.000018014 0.000007904 0.000001996 9 1 0.000000050 -0.000000061 0.000000253 10 1 -0.000000263 -0.000000159 -0.000000026 11 1 0.000000041 -0.000000033 0.000000179 12 1 -0.000000361 0.000000063 0.000000468 13 1 0.000001435 -0.000001351 0.000000402 14 1 -0.000000420 -0.000001365 -0.000003106 15 16 0.000004307 -0.000013440 0.000008682 16 8 0.000005076 0.000005424 -0.000001704 17 8 -0.000001774 0.000006850 -0.000003852 18 1 0.000001175 0.000001150 -0.000000543 19 1 0.000002444 0.000002806 -0.000002683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018014 RMS 0.000004838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013172 RMS 0.000002233 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03520 0.00468 0.00549 0.00629 0.00737 Eigenvalues --- 0.00810 0.01037 0.01442 0.01506 0.01593 Eigenvalues --- 0.01735 0.01940 0.02221 0.02263 0.02306 Eigenvalues --- 0.02535 0.02864 0.03037 0.03222 0.03447 Eigenvalues --- 0.03506 0.04337 0.06406 0.07868 0.10137 Eigenvalues --- 0.10375 0.10908 0.11039 0.11062 0.11336 Eigenvalues --- 0.14723 0.14813 0.16003 0.22890 0.23533 Eigenvalues --- 0.25871 0.26179 0.27029 0.27120 0.27490 Eigenvalues --- 0.27967 0.30092 0.37308 0.38454 0.42058 Eigenvalues --- 0.50073 0.52746 0.58339 0.62700 0.64813 Eigenvalues --- 0.71033 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 -0.52098 -0.52086 0.30068 -0.29126 0.23352 D22 R19 R20 A29 A41 1 -0.22761 -0.13643 -0.12784 0.10944 -0.08015 RFO step: Lambda0=7.340907743D-11 Lambda=-1.56339463D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015390 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75872 0.00000 0.00000 -0.00001 -0.00001 2.75871 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59704 0.00000 0.00000 -0.00001 -0.00001 2.59703 R4 2.75392 0.00000 0.00000 -0.00001 -0.00001 2.75391 R5 2.59699 0.00001 0.00000 0.00004 0.00004 2.59702 R6 2.56040 0.00000 0.00000 0.00001 0.00001 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73630 0.00000 0.00000 -0.00001 -0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05205 0.00000 0.00000 -0.00002 -0.00002 2.05203 R14 4.47457 0.00000 0.00000 0.00031 0.00031 4.47488 R15 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R16 2.05202 0.00000 0.00000 0.00002 0.00002 2.05204 R17 4.47513 0.00000 0.00000 -0.00038 -0.00038 4.47475 R18 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R19 4.68513 0.00000 0.00000 0.00014 0.00014 4.68527 R20 4.68530 0.00000 0.00000 -0.00004 -0.00004 4.68526 R21 2.69422 0.00000 0.00000 -0.00001 -0.00001 2.69421 R22 2.69086 0.00000 0.00000 -0.00001 -0.00001 2.69085 A1 2.05910 0.00000 0.00000 -0.00001 -0.00001 2.05910 A2 2.09113 0.00000 0.00000 0.00001 0.00001 2.09114 A3 2.11852 0.00000 0.00000 0.00000 0.00000 2.11852 A4 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A5 2.09116 0.00000 0.00000 -0.00002 -0.00002 2.09114 A6 2.11850 0.00000 0.00000 0.00001 0.00001 2.11852 A7 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16687 0.00000 0.00000 0.00003 0.00003 2.16689 A20 1.59453 0.00000 0.00000 -0.00013 -0.00013 1.59440 A21 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A22 1.95091 0.00000 0.00000 0.00001 0.00001 1.95092 A23 1.97779 0.00000 0.00000 0.00011 0.00011 1.97790 A24 2.16693 0.00000 0.00000 -0.00004 -0.00004 2.16689 A25 1.59440 0.00000 0.00000 0.00001 0.00001 1.59442 A26 2.11522 0.00000 0.00000 0.00000 0.00000 2.11522 A27 1.95092 0.00000 0.00000 -0.00001 -0.00001 1.95091 A28 1.97784 0.00000 0.00000 -0.00001 -0.00001 1.97783 A29 1.27899 0.00000 0.00000 0.00001 0.00001 1.27900 A30 1.18666 0.00000 0.00000 -0.00004 -0.00004 1.18661 A31 1.86942 0.00000 0.00000 0.00011 0.00011 1.86953 A32 1.98211 0.00000 0.00000 0.00026 0.00026 1.98237 A33 1.18662 0.00000 0.00000 0.00000 0.00000 1.18662 A34 1.86963 -0.00001 0.00000 -0.00028 -0.00028 1.86936 A35 1.98254 0.00000 0.00000 -0.00014 -0.00014 1.98240 A36 0.91246 0.00000 0.00000 -0.00004 -0.00004 0.91243 A37 1.47370 0.00000 0.00000 0.00006 0.00006 1.47376 A38 2.43096 0.00000 0.00000 0.00024 0.00024 2.43120 A39 1.47387 0.00000 0.00000 -0.00023 -0.00023 1.47364 A40 2.43137 0.00000 0.00000 -0.00013 -0.00013 2.43125 A41 2.24415 0.00000 0.00000 0.00002 0.00002 2.24417 D1 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00002 D2 -2.96245 0.00000 0.00000 0.00000 0.00000 -2.96245 D3 2.96235 0.00000 0.00000 0.00005 0.00005 2.96240 D4 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00002 D5 -0.02530 0.00000 0.00000 -0.00002 -0.00002 -0.02532 D6 3.13345 0.00000 0.00000 -0.00002 -0.00002 3.13343 D7 -2.98473 0.00000 0.00000 -0.00006 -0.00006 -2.98478 D8 0.17402 0.00000 0.00000 -0.00006 -0.00006 0.17396 D9 0.64307 0.00000 0.00000 -0.00016 -0.00016 0.64291 D10 -0.79321 0.00000 0.00000 0.00001 0.00001 -0.79319 D11 -2.86152 0.00000 0.00000 -0.00003 -0.00003 -2.86155 D12 -2.68397 0.00000 0.00000 -0.00013 -0.00013 -2.68410 D13 2.16294 0.00000 0.00000 0.00005 0.00005 2.16299 D14 0.09462 0.00000 0.00000 0.00001 0.00001 0.09463 D15 0.02535 0.00000 0.00000 0.00000 0.00000 0.02535 D16 -3.13341 0.00000 0.00000 0.00000 0.00000 -3.13341 D17 2.98480 0.00000 0.00000 0.00001 0.00001 2.98481 D18 -0.17395 0.00000 0.00000 0.00001 0.00001 -0.17394 D19 -0.64284 0.00000 0.00000 -0.00009 -0.00009 -0.64293 D20 0.79315 0.00000 0.00000 0.00010 0.00010 0.79325 D21 2.86145 0.00000 0.00000 0.00010 0.00010 2.86154 D22 2.68418 0.00000 0.00000 -0.00011 -0.00011 2.68407 D23 -2.16302 0.00000 0.00000 0.00009 0.00009 -2.16293 D24 -0.09472 0.00000 0.00000 0.00008 0.00008 -0.09463 D25 -0.02598 0.00000 0.00000 -0.00001 -0.00001 -0.02599 D26 3.12069 0.00000 0.00000 0.00000 0.00000 3.12068 D27 3.13351 0.00000 0.00000 -0.00001 -0.00001 3.13350 D28 -0.00300 0.00000 0.00000 -0.00001 -0.00001 -0.00301 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D30 -3.13672 0.00000 0.00000 0.00002 0.00002 -3.13670 D31 3.13670 0.00000 0.00000 0.00000 0.00000 3.13670 D32 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D33 0.02598 0.00000 0.00000 0.00001 0.00001 0.02599 D34 -3.13351 0.00000 0.00000 0.00001 0.00001 -3.13350 D35 -3.12069 0.00000 0.00000 0.00000 0.00000 -3.12069 D36 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D37 0.87967 0.00000 0.00000 0.00006 0.00006 0.87973 D38 1.34672 0.00000 0.00000 0.00007 0.00007 1.34680 D39 2.68169 0.00000 0.00000 -0.00026 -0.00026 2.68144 D40 -1.02201 0.00000 0.00000 0.00026 0.00026 -1.02175 D41 3.06230 0.00000 0.00000 0.00003 0.00003 3.06233 D42 -2.75383 0.00000 0.00000 0.00004 0.00004 -2.75379 D43 -1.41886 0.00000 0.00000 -0.00030 -0.00030 -1.41915 D44 1.16063 0.00000 0.00000 0.00022 0.00022 1.16085 D45 -0.87968 0.00000 0.00000 -0.00006 -0.00006 -0.87974 D46 -1.34677 0.00000 0.00000 -0.00003 -0.00003 -1.34680 D47 -2.68142 0.00000 0.00000 -0.00024 -0.00024 -2.68167 D48 1.02145 0.00000 0.00000 0.00026 0.00026 1.02170 D49 -3.06228 0.00000 0.00000 -0.00006 -0.00006 -3.06234 D50 2.75381 0.00000 0.00000 -0.00003 -0.00003 2.75378 D51 1.41916 0.00000 0.00000 -0.00024 -0.00024 1.41892 D52 -1.16116 0.00000 0.00000 0.00026 0.00026 -1.16090 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000886 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-7.780286D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3678 -DE/DX = 0.0 ! ! R15 R(7,18) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3681 -DE/DX = 0.0 ! ! R18 R(8,19) 1.084 -DE/DX = 0.0 ! ! R19 R(13,15) 2.4793 -DE/DX = 0.0 ! ! R20 R(14,15) 2.4794 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9778 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8129 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3821 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9769 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8147 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3814 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4123 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1423 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4378 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5943 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6236 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7814 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7816 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6236 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4122 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1426 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4377 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1524 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3597 -DE/DX = 0.0 ! ! A21 A(1,7,18) 121.1925 -DE/DX = 0.0 ! ! A22 A(13,7,18) 111.7788 -DE/DX = 0.0 ! ! A23 A(15,7,18) 113.3189 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.1559 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3525 -DE/DX = 0.0 ! ! A26 A(2,8,19) 121.1934 -DE/DX = 0.0 ! ! A27 A(14,8,19) 111.7794 -DE/DX = 0.0 ! ! A28 A(15,8,19) 113.3219 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.2808 -DE/DX = 0.0 ! ! A30 A(7,15,14) 67.9903 -DE/DX = 0.0 ! ! A31 A(7,15,16) 107.1098 -DE/DX = 0.0 ! ! A32 A(7,15,17) 113.5666 -DE/DX = 0.0 ! ! A33 A(8,15,13) 67.9883 -DE/DX = 0.0 ! ! A34 A(8,15,16) 107.1222 -DE/DX = 0.0 ! ! A35 A(8,15,17) 113.5913 -DE/DX = 0.0 ! ! A36 A(13,15,14) 52.2802 -DE/DX = 0.0 ! ! A37 A(13,15,16) 84.4368 -DE/DX = 0.0 ! ! A38 A(13,15,17) 139.2838 -DE/DX = 0.0 ! ! A39 A(14,15,16) 84.4465 -DE/DX = 0.0 ! ! A40 A(14,15,17) 139.3073 -DE/DX = 0.0 ! ! A41 A(16,15,17) 128.5803 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0021 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7357 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7303 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0033 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4494 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5335 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0123 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9706 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8452 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4473 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -163.9532 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7802 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9272 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 5.4214 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4524 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.531 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0167 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9667 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8321 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.444 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 163.9487 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7922 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9318 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -5.427 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4886 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8022 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.537 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1722 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0007 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7208 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7194 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0007 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4885 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5366 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8023 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1726 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4012 -DE/DX = 0.0 ! ! D38 D(1,7,15,14) 77.1616 -DE/DX = 0.0 ! ! D39 D(1,7,15,16) 153.6497 -DE/DX = 0.0 ! ! D40 D(1,7,15,17) -58.5568 -DE/DX = 0.0 ! ! D41 D(18,7,15,8) 175.457 -DE/DX = 0.0 ! ! D42 D(18,7,15,14) -157.7826 -DE/DX = 0.0 ! ! D43 D(18,7,15,16) -81.2944 -DE/DX = 0.0 ! ! D44 D(18,7,15,17) 66.4991 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) -50.402 -DE/DX = 0.0 ! ! D46 D(2,8,15,13) -77.1643 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -153.6343 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 58.5245 -DE/DX = 0.0 ! ! D49 D(19,8,15,7) -175.4559 -DE/DX = 0.0 ! ! D50 D(19,8,15,13) 157.7818 -DE/DX = 0.0 ! ! D51 D(19,8,15,16) 81.3118 -DE/DX = 0.0 ! ! D52 D(19,8,15,17) -66.5294 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646771 -0.693368 -0.690072 2 6 0 0.666091 0.764245 -0.611633 3 6 0 1.816864 1.399847 0.017250 4 6 0 2.855568 0.669951 0.490664 5 6 0 2.836413 -0.775816 0.412831 6 6 0 1.779454 -1.422982 -0.134706 7 6 0 -0.501210 -1.341568 -1.078218 8 6 0 -0.463740 1.480488 -0.926407 9 1 0 1.813554 2.488174 0.075542 10 1 0 3.726241 1.142616 0.944096 11 1 0 3.693653 -1.317259 0.811657 12 1 0 1.747307 -2.510808 -0.193562 13 1 0 -1.184279 -0.970345 -1.836362 14 1 0 -1.155403 1.210911 -1.718914 15 16 0 -1.816694 0.014213 0.349373 16 8 0 -3.128080 0.061320 -0.208055 17 8 0 -1.436455 -0.065063 1.719316 18 1 0 -0.633048 -2.403199 -0.903196 19 1 0 -0.567749 2.520298 -0.638241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459850 0.000000 3 C 2.500195 1.457313 0.000000 4 C 2.851589 2.453112 1.354908 0.000000 5 C 2.453105 2.851598 2.435051 1.447987 0.000000 6 C 1.457305 2.500199 2.827163 2.435051 1.354910 7 C 1.374293 2.452497 3.753515 4.216107 3.699057 8 C 2.452497 1.374266 2.469443 3.699036 4.216097 9 H 3.474155 2.181928 1.089891 2.136365 3.437097 10 H 3.940112 3.453690 2.137974 1.089534 2.180464 11 H 3.453682 3.940120 3.396482 2.180465 1.089534 12 H 2.181924 3.474159 3.916951 3.437097 2.136366 13 H 2.177944 2.816493 4.249770 4.942265 4.611146 14 H 2.816492 2.177941 3.447367 4.611156 4.942268 15 S 2.765823 2.765918 3.902952 4.720169 4.720125 16 O 3.879612 3.879783 5.127854 6.054972 6.054871 17 O 3.246498 3.246810 3.953109 4.524522 4.524320 18 H 2.146364 3.435909 4.616541 4.853610 4.051846 19 H 3.435897 2.146344 2.715042 4.051828 4.853600 6 7 8 9 10 6 C 0.000000 7 C 2.469467 0.000000 8 C 3.753511 2.826385 0.000000 9 H 3.916951 4.621279 2.684288 0.000000 10 H 3.396482 5.303986 4.600965 2.494651 0.000000 11 H 2.137976 4.600989 5.303977 4.307895 2.463654 12 H 1.089892 2.684319 4.621281 5.006658 4.307895 13 H 3.447350 1.085896 2.711785 4.960215 6.025675 14 H 4.249764 2.711754 1.085881 3.696780 5.561182 15 S 3.902838 2.367839 2.368135 4.401610 5.687805 16 O 5.127613 3.102535 3.103027 5.512694 7.034086 17 O 3.952646 3.214086 3.214771 4.447873 5.358441 18 H 2.715063 1.084008 3.887445 5.556016 5.915124 19 H 4.616531 3.887417 1.084002 2.486186 4.779136 11 12 13 14 15 11 H 0.000000 12 H 2.494652 0.000000 13 H 5.561167 3.696757 0.000000 14 H 6.025677 4.960204 2.184607 0.000000 15 S 5.687746 4.401434 2.479263 2.479356 0.000000 16 O 7.033942 5.512300 2.737531 2.737829 1.425720 17 O 5.358158 4.447147 3.677768 3.678115 1.423942 18 H 4.779155 2.486212 1.796587 3.741663 2.968810 19 H 5.915116 5.556010 3.741683 1.796576 2.969126 16 17 18 19 16 O 0.000000 17 O 2.567553 0.000000 18 H 3.575228 3.604152 0.000000 19 H 3.575881 3.605110 4.931053 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 0.656009 -0.729676 -0.645484 2 6 0 0.656156 0.730174 -0.645085 3 6 0 1.801819 1.413547 -0.058382 4 6 0 2.852919 0.723709 0.446678 5 6 0 2.852781 -0.724278 0.446251 6 6 0 1.801539 -1.413616 -0.059205 7 6 0 -0.485327 -1.412721 -0.991144 8 6 0 -0.484979 1.413664 -0.990424 9 1 0 1.784193 2.503296 -0.058245 10 1 0 3.719710 1.231334 0.868669 11 1 0 3.719479 -1.232320 0.867930 12 1 0 1.783702 -2.503362 -0.059706 13 1 0 -1.177618 -1.091562 -1.763647 14 1 0 -1.177435 1.093044 -1.762983 15 16 0 -1.810821 0.000040 0.370411 16 8 0 -3.125862 0.000050 -0.180357 17 8 0 -1.421787 -0.000888 1.740178 18 1 0 -0.601871 -2.465118 -0.758867 19 1 0 -0.601336 2.465935 -0.757514 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053507 0.7011080 0.6546202 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09178 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52193 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04675 Alpha virt. eigenvalues -- 0.08205 0.10203 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29293 Alpha virt. eigenvalues -- 0.30122 0.30210 0.33741 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948703 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948864 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172139 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125543 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125480 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172200 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412741 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412566 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844519 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849771 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849775 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844508 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824290 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824310 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659560 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672879 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643924 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834103 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834124 Mulliken charges: 1 1 C 0.051297 2 C 0.051136 3 C -0.172139 4 C -0.125543 5 C -0.125480 6 C -0.172200 7 C -0.412741 8 C -0.412566 9 H 0.155481 10 H 0.150229 11 H 0.150225 12 H 0.155492 13 H 0.175710 14 H 0.175690 15 S 1.340440 16 O -0.672879 17 O -0.643924 18 H 0.165897 19 H 0.165876 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051297 2 C 0.051136 3 C -0.016659 4 C 0.024686 5 C 0.024744 6 C -0.016708 7 C -0.071134 8 C -0.071001 15 S 1.340440 16 O -0.672879 17 O -0.643924 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2221 Y= 0.0027 Z= -1.9532 Tot= 3.7679 N-N= 3.377114202961D+02 E-N=-6.035217503913D+02 KE=-3.434123663758D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RPM6|ZDO|C8H8O2S1|LEM215|29-Jan-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,0.6467707473,-0.693368231,-0.6 900715299|C,0.6660913373,0.7642447084,-0.6116328627|C,1.8168639537,1.3 998472059,0.0172503353|C,2.8555681876,0.6699506941,0.4906635451|C,2.83 64126456,-0.7758164294,0.4128306228|C,1.7794535344,-1.422981724,-0.134 7057402|C,-0.5012098793,-1.3415681317,-1.0782182919|C,-0.4637400999,1. 480488145,-0.9264068279|H,1.8135540459,2.4881735396,0.0755417844|H,3.7 262413042,1.142616297,0.9440959545|H,3.6936533402,-1.3172593128,0.8116 567405|H,1.7473072113,-2.5108084174,-0.1935622568|H,-1.1842787671,-0.9 703451262,-1.8363617578|H,-1.1554032761,1.2109109814,-1.7189142014|S,- 1.816694362,0.0142132486,0.3493733506|O,-3.1280796974,0.0613197485,-0. 2080551959|O,-1.4364549611,-0.0650629294,1.7193164378|H,-0.6330476682, -2.4031988122,-0.9031960494|H,-0.5677485963,2.5202975455,-0.6382410572 ||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=5.273e-009|RMSF =4.838e-006|Dipole=1.272463,0.0250012,-0.7600729|PG=C01 [X(C8H8O2S1)]| |@ ALMOST ALL THE CHEMICAL PROCESSES WHICH OCCUR IN NATURE, WHETHER IN ANIMAL OR VEGETABLE ORGANISMS, OR IN THE NON-LIVING SURFACE OF THE EARTH ... TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 29 17:20:59 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\c_ts2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6467707473,-0.693368231,-0.6900715299 C,0,0.6660913373,0.7642447084,-0.6116328627 C,0,1.8168639537,1.3998472059,0.0172503353 C,0,2.8555681876,0.6699506941,0.4906635451 C,0,2.8364126456,-0.7758164294,0.4128306228 C,0,1.7794535344,-1.422981724,-0.1347057402 C,0,-0.5012098793,-1.3415681317,-1.0782182919 C,0,-0.4637400999,1.480488145,-0.9264068279 H,0,1.8135540459,2.4881735396,0.0755417844 H,0,3.7262413042,1.142616297,0.9440959545 H,0,3.6936533402,-1.3172593128,0.8116567405 H,0,1.7473072113,-2.5108084174,-0.1935622568 H,0,-1.1842787671,-0.9703451262,-1.8363617578 H,0,-1.1554032761,1.2109109814,-1.7189142014 S,0,-1.816694362,0.0142132486,0.3493733506 O,0,-3.1280796974,0.0613197485,-0.2080551959 O,0,-1.4364549611,-0.0650629294,1.7193164378 H,0,-0.6330476682,-2.4031988122,-0.9031960494 H,0,-0.5677485963,2.5202975455,-0.6382410572 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3678 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.084 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3681 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.084 calculate D2E/DX2 analytically ! ! R19 R(13,15) 2.4793 calculate D2E/DX2 analytically ! ! R20 R(14,15) 2.4794 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4257 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9778 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8129 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3821 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9769 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8147 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3814 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4123 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1423 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4378 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5943 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6236 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7814 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5942 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7816 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6236 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4122 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1426 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4377 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.1524 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3597 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 121.1925 calculate D2E/DX2 analytically ! ! A22 A(13,7,18) 111.7788 calculate D2E/DX2 analytically ! ! A23 A(15,7,18) 113.3189 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 124.1559 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 91.3525 calculate D2E/DX2 analytically ! ! A26 A(2,8,19) 121.1934 calculate D2E/DX2 analytically ! ! A27 A(14,8,19) 111.7794 calculate D2E/DX2 analytically ! ! A28 A(15,8,19) 113.3219 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 73.2808 calculate D2E/DX2 analytically ! ! A30 A(7,15,14) 67.9903 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 107.1098 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 113.5666 calculate D2E/DX2 analytically ! ! A33 A(8,15,13) 67.9883 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 107.1222 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 113.5913 calculate D2E/DX2 analytically ! ! A36 A(13,15,14) 52.2802 calculate D2E/DX2 analytically ! ! A37 A(13,15,16) 84.4368 calculate D2E/DX2 analytically ! ! A38 A(13,15,17) 139.2838 calculate D2E/DX2 analytically ! ! A39 A(14,15,16) 84.4465 calculate D2E/DX2 analytically ! ! A40 A(14,15,17) 139.3073 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 128.5803 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0021 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7357 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7303 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0033 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4494 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5335 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0123 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9706 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8452 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -45.4473 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -163.9532 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.7802 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.9272 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 5.4214 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4524 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.531 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0167 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9667 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8321 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 45.444 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 163.9487 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.7922 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -123.9318 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -5.427 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4886 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.8022 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.537 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1722 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0007 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7208 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7194 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0007 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4885 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5366 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.8023 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1726 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 50.4012 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,14) 77.1616 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,16) 153.6497 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,17) -58.5568 calculate D2E/DX2 analytically ! ! D41 D(18,7,15,8) 175.457 calculate D2E/DX2 analytically ! ! D42 D(18,7,15,14) -157.7826 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,16) -81.2944 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,17) 66.4991 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) -50.402 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,13) -77.1643 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -153.6343 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 58.5245 calculate D2E/DX2 analytically ! ! D49 D(19,8,15,7) -175.4559 calculate D2E/DX2 analytically ! ! D50 D(19,8,15,13) 157.7818 calculate D2E/DX2 analytically ! ! D51 D(19,8,15,16) 81.3118 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,17) -66.5294 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646771 -0.693368 -0.690072 2 6 0 0.666091 0.764245 -0.611633 3 6 0 1.816864 1.399847 0.017250 4 6 0 2.855568 0.669951 0.490664 5 6 0 2.836413 -0.775816 0.412831 6 6 0 1.779454 -1.422982 -0.134706 7 6 0 -0.501210 -1.341568 -1.078218 8 6 0 -0.463740 1.480488 -0.926407 9 1 0 1.813554 2.488174 0.075542 10 1 0 3.726241 1.142616 0.944096 11 1 0 3.693653 -1.317259 0.811657 12 1 0 1.747307 -2.510808 -0.193562 13 1 0 -1.184279 -0.970345 -1.836362 14 1 0 -1.155403 1.210911 -1.718914 15 16 0 -1.816694 0.014213 0.349373 16 8 0 -3.128080 0.061320 -0.208055 17 8 0 -1.436455 -0.065063 1.719316 18 1 0 -0.633048 -2.403199 -0.903196 19 1 0 -0.567749 2.520298 -0.638241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459850 0.000000 3 C 2.500195 1.457313 0.000000 4 C 2.851589 2.453112 1.354908 0.000000 5 C 2.453105 2.851598 2.435051 1.447987 0.000000 6 C 1.457305 2.500199 2.827163 2.435051 1.354910 7 C 1.374293 2.452497 3.753515 4.216107 3.699057 8 C 2.452497 1.374266 2.469443 3.699036 4.216097 9 H 3.474155 2.181928 1.089891 2.136365 3.437097 10 H 3.940112 3.453690 2.137974 1.089534 2.180464 11 H 3.453682 3.940120 3.396482 2.180465 1.089534 12 H 2.181924 3.474159 3.916951 3.437097 2.136366 13 H 2.177944 2.816493 4.249770 4.942265 4.611146 14 H 2.816492 2.177941 3.447367 4.611156 4.942268 15 S 2.765823 2.765918 3.902952 4.720169 4.720125 16 O 3.879612 3.879783 5.127854 6.054972 6.054871 17 O 3.246498 3.246810 3.953109 4.524522 4.524320 18 H 2.146364 3.435909 4.616541 4.853610 4.051846 19 H 3.435897 2.146344 2.715042 4.051828 4.853600 6 7 8 9 10 6 C 0.000000 7 C 2.469467 0.000000 8 C 3.753511 2.826385 0.000000 9 H 3.916951 4.621279 2.684288 0.000000 10 H 3.396482 5.303986 4.600965 2.494651 0.000000 11 H 2.137976 4.600989 5.303977 4.307895 2.463654 12 H 1.089892 2.684319 4.621281 5.006658 4.307895 13 H 3.447350 1.085896 2.711785 4.960215 6.025675 14 H 4.249764 2.711754 1.085881 3.696780 5.561182 15 S 3.902838 2.367839 2.368135 4.401610 5.687805 16 O 5.127613 3.102535 3.103027 5.512694 7.034086 17 O 3.952646 3.214086 3.214771 4.447873 5.358441 18 H 2.715063 1.084008 3.887445 5.556016 5.915124 19 H 4.616531 3.887417 1.084002 2.486186 4.779136 11 12 13 14 15 11 H 0.000000 12 H 2.494652 0.000000 13 H 5.561167 3.696757 0.000000 14 H 6.025677 4.960204 2.184607 0.000000 15 S 5.687746 4.401434 2.479263 2.479356 0.000000 16 O 7.033942 5.512300 2.737531 2.737829 1.425720 17 O 5.358158 4.447147 3.677768 3.678115 1.423942 18 H 4.779155 2.486212 1.796587 3.741663 2.968810 19 H 5.915116 5.556010 3.741683 1.796576 2.969126 16 17 18 19 16 O 0.000000 17 O 2.567553 0.000000 18 H 3.575228 3.604152 0.000000 19 H 3.575881 3.605110 4.931053 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 0.656009 -0.729676 -0.645484 2 6 0 0.656156 0.730174 -0.645085 3 6 0 1.801819 1.413547 -0.058382 4 6 0 2.852919 0.723709 0.446678 5 6 0 2.852781 -0.724278 0.446251 6 6 0 1.801539 -1.413616 -0.059205 7 6 0 -0.485327 -1.412721 -0.991144 8 6 0 -0.484979 1.413664 -0.990424 9 1 0 1.784193 2.503296 -0.058245 10 1 0 3.719710 1.231334 0.868669 11 1 0 3.719479 -1.232320 0.867930 12 1 0 1.783702 -2.503362 -0.059706 13 1 0 -1.177618 -1.091562 -1.763647 14 1 0 -1.177435 1.093044 -1.762983 15 16 0 -1.810821 0.000040 0.370411 16 8 0 -3.125862 0.000050 -0.180357 17 8 0 -1.421787 -0.000888 1.740178 18 1 0 -0.601871 -2.465118 -0.758867 19 1 0 -0.601336 2.465935 -0.757514 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053507 0.7011080 0.6546202 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 337.7114202961 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: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\c_ts2.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) = 0.400174524088E-02 A.U. after 2 cycles NFock= 1 Conv=0.56D-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=5.78D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.01D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.78D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.75D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.83D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=3.10D-08 Max=3.36D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.27D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09178 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52193 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04675 Alpha virt. eigenvalues -- 0.08205 0.10203 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29293 Alpha virt. eigenvalues -- 0.30122 0.30210 0.33741 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948703 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948864 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172139 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125543 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125480 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172200 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412741 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412566 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844519 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849771 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849775 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844508 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824290 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824310 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659560 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672879 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643924 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834103 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834124 Mulliken charges: 1 1 C 0.051297 2 C 0.051136 3 C -0.172139 4 C -0.125543 5 C -0.125480 6 C -0.172200 7 C -0.412741 8 C -0.412566 9 H 0.155481 10 H 0.150229 11 H 0.150225 12 H 0.155492 13 H 0.175710 14 H 0.175690 15 S 1.340440 16 O -0.672879 17 O -0.643924 18 H 0.165897 19 H 0.165876 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051297 2 C 0.051136 3 C -0.016659 4 C 0.024686 5 C 0.024744 6 C -0.016708 7 C -0.071134 8 C -0.071001 15 S 1.340440 16 O -0.672879 17 O -0.643924 APT charges: 1 1 C -0.081773 2 C -0.082179 3 C -0.166384 4 C -0.161669 5 C -0.161467 6 C -0.166539 7 C -0.264924 8 C -0.264445 9 H 0.179000 10 H 0.190466 11 H 0.190461 12 H 0.179009 13 H 0.123280 14 H 0.123235 15 S 1.671593 16 O -0.955904 17 O -0.792372 18 H 0.220292 19 H 0.220257 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081773 2 C -0.082179 3 C 0.012617 4 C 0.028796 5 C 0.028995 6 C 0.012470 7 C 0.078648 8 C 0.079047 15 S 1.671593 16 O -0.955904 17 O -0.792372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2221 Y= 0.0027 Z= -1.9532 Tot= 3.7679 N-N= 3.377114202961D+02 E-N=-6.035217503907D+02 KE=-3.434123663651D+01 Exact polarizability: 160.789 0.001 107.370 19.754 -0.003 61.759 Approx polarizability: 131.075 -0.011 83.334 27.277 -0.004 56.603 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 --- -486.6921 -1.4897 -1.3804 -0.0181 0.1618 0.8391 Low frequencies --- 2.0460 73.6399 77.7596 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2024422 77.6523347 29.4670888 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 -- -486.6921 73.6399 77.7596 Red. masses -- 5.9712 7.6304 6.2038 Frc consts -- 0.8333 0.0244 0.0221 IR Inten -- 10.2131 3.4681 1.5953 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 0.12 5 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 0.07 -0.04 -0.13 6 6 0.02 -0.01 0.03 -0.10 0.00 0.02 0.11 -0.05 -0.21 7 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 8 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 -0.05 -0.07 0.05 9 1 0.02 0.02 0.02 -0.09 0.00 0.00 -0.20 -0.05 0.39 10 1 0.01 -0.01 0.01 -0.26 0.00 0.35 -0.12 -0.04 0.24 11 1 0.01 0.01 0.01 -0.26 0.00 0.35 0.13 -0.04 -0.24 12 1 0.02 -0.02 0.02 -0.08 0.00 -0.01 0.20 -0.05 -0.39 13 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.05 14 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.04 15 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 16 8 -0.04 0.00 -0.03 -0.02 0.00 0.25 0.00 -0.16 0.00 17 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 18 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 0.10 -0.08 -0.10 19 1 0.27 0.20 -0.38 -0.05 -0.01 -0.17 -0.10 -0.08 0.10 4 5 6 A A A Frequencies -- 97.9680 149.9344 165.3722 Red. masses -- 6.5299 10.1524 4.0962 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4853 4.9945 16.4891 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.01 0.04 0.00 0.17 -0.03 0.02 0.05 2 6 -0.05 -0.10 0.01 0.04 0.00 0.17 0.03 0.02 -0.05 3 6 -0.15 -0.01 0.08 0.07 0.00 0.12 -0.03 0.00 0.11 4 6 -0.08 0.08 0.06 0.18 0.00 -0.10 -0.04 -0.01 0.10 5 6 0.08 0.08 -0.06 0.18 0.00 -0.10 0.04 -0.01 -0.10 6 6 0.15 -0.01 -0.08 0.07 0.00 0.12 0.03 0.00 -0.11 7 6 0.09 -0.18 0.04 0.08 0.00 0.04 -0.12 0.05 0.25 8 6 -0.09 -0.18 -0.04 0.08 0.00 0.04 0.12 0.05 -0.25 9 1 -0.28 -0.01 0.16 0.03 0.00 0.21 -0.08 0.00 0.23 10 1 -0.16 0.14 0.13 0.25 0.00 -0.25 -0.10 -0.02 0.25 11 1 0.16 0.14 -0.13 0.25 0.00 -0.25 0.10 -0.02 -0.25 12 1 0.28 -0.01 -0.16 0.03 0.00 0.21 0.08 0.00 -0.23 13 1 0.01 -0.22 0.10 0.17 0.00 -0.03 -0.11 -0.07 0.19 14 1 -0.01 -0.22 -0.10 0.17 0.00 -0.03 0.11 -0.07 -0.19 15 16 0.00 0.01 0.00 -0.21 0.00 -0.17 0.00 0.08 0.00 16 8 0.00 0.45 0.00 -0.38 0.00 0.25 0.00 -0.11 0.00 17 8 0.00 -0.12 0.00 0.17 0.00 -0.27 0.00 -0.15 0.00 18 1 0.17 -0.18 0.07 0.06 0.00 0.03 -0.14 0.08 0.40 19 1 -0.17 -0.18 -0.07 0.06 0.00 0.03 0.14 0.08 -0.40 7 8 9 A A A Frequencies -- 227.6313 241.4629 287.6692 Red. masses -- 5.2886 13.2197 3.8464 Frc consts -- 0.1615 0.4541 0.1875 IR Inten -- 5.2458 83.8429 24.9283 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.15 0.04 -0.11 -0.03 0.03 0.01 0.01 2 6 -0.13 0.01 0.15 -0.04 -0.11 0.03 0.03 -0.01 0.01 3 6 -0.14 0.01 0.18 -0.06 -0.04 -0.04 -0.04 0.01 0.11 4 6 0.01 0.00 -0.15 -0.01 0.02 -0.06 0.03 0.00 -0.05 5 6 0.01 0.00 -0.15 0.01 0.02 0.06 0.03 0.00 -0.05 6 6 -0.14 -0.01 0.18 0.06 -0.04 0.04 -0.04 -0.01 0.11 7 6 -0.04 -0.05 -0.03 0.15 -0.15 -0.19 0.01 0.13 -0.18 8 6 -0.04 0.05 -0.03 -0.15 -0.15 0.19 0.01 -0.13 -0.18 9 1 -0.24 0.00 0.37 -0.09 -0.04 -0.10 -0.12 0.01 0.26 10 1 0.09 0.00 -0.32 0.01 0.07 -0.15 0.06 0.00 -0.11 11 1 0.09 0.00 -0.32 -0.01 0.07 0.15 0.06 0.00 -0.11 12 1 -0.24 0.00 0.38 0.09 -0.04 0.10 -0.12 -0.01 0.26 13 1 -0.02 -0.01 -0.03 -0.02 -0.05 0.03 0.15 0.28 -0.25 14 1 -0.02 0.01 -0.03 0.02 -0.05 -0.03 0.15 -0.28 -0.25 15 16 0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 -0.02 16 8 0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 0.17 17 8 0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 0.08 18 1 -0.02 -0.07 -0.11 0.17 -0.17 -0.30 -0.11 0.11 -0.33 19 1 -0.02 0.07 -0.11 -0.17 -0.17 0.30 -0.11 -0.11 -0.33 10 11 12 A A A Frequencies -- 366.2184 410.2078 442.5139 Red. masses -- 3.6334 2.5421 2.6364 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4954 0.5063 0.9936 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 0.03 0.14 -0.06 -0.01 0.10 0.08 2 6 0.05 0.00 0.04 -0.03 0.14 0.06 0.01 0.10 -0.08 3 6 0.06 0.02 -0.03 0.03 0.02 0.08 0.08 0.01 -0.10 4 6 0.03 0.00 0.03 0.06 -0.08 -0.09 -0.07 -0.07 0.14 5 6 0.03 0.00 0.03 -0.06 -0.09 0.09 0.07 -0.07 -0.14 6 6 0.06 -0.02 -0.03 -0.03 0.02 -0.08 -0.08 0.01 0.10 7 6 -0.07 0.22 -0.04 0.11 -0.04 0.07 0.11 -0.03 -0.02 8 6 -0.07 -0.22 -0.04 -0.11 -0.04 -0.07 -0.11 -0.03 0.02 9 1 0.10 0.02 -0.13 0.12 0.02 0.15 0.20 0.01 -0.14 10 1 0.03 0.00 0.04 0.19 -0.14 -0.29 -0.22 -0.10 0.49 11 1 0.03 0.00 0.04 -0.19 -0.14 0.29 0.22 -0.10 -0.49 12 1 0.10 -0.02 -0.13 -0.12 0.02 -0.15 -0.20 0.01 0.14 13 1 0.05 0.46 -0.06 -0.06 -0.26 0.14 0.10 -0.13 -0.04 14 1 0.05 -0.46 -0.06 0.06 -0.26 -0.14 -0.10 -0.13 0.04 15 16 -0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.27 0.21 -0.21 0.35 -0.06 0.18 0.21 -0.03 0.03 19 1 -0.27 -0.21 -0.21 -0.35 -0.06 -0.18 -0.21 -0.03 -0.03 13 14 15 A A A Frequencies -- 449.2697 486.3378 558.3623 Red. masses -- 2.9831 4.8322 6.7789 Frc consts -- 0.3548 0.6734 1.2452 IR Inten -- 47.1005 0.3616 1.1518 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 0.16 -0.02 0.05 2 6 -0.10 0.01 0.23 0.18 -0.02 0.09 0.16 0.02 0.05 3 6 0.05 0.03 -0.11 0.16 0.11 0.05 -0.05 0.35 -0.01 4 6 -0.04 0.00 0.03 0.14 0.13 0.10 -0.25 0.02 -0.12 5 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 -0.25 -0.02 -0.12 6 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 -0.05 -0.35 -0.01 7 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 0.14 0.05 0.08 8 6 0.00 0.03 -0.04 0.12 -0.17 0.06 0.14 -0.05 0.08 9 1 0.24 0.03 -0.49 0.08 0.10 -0.02 -0.06 0.33 0.03 10 1 0.01 -0.01 -0.05 0.17 -0.02 0.19 -0.14 -0.20 -0.05 11 1 0.01 0.01 -0.06 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 12 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 -0.06 -0.33 0.03 13 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 14 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 15 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 19 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 16 17 18 A A A Frequencies -- 708.2443 729.4429 741.3332 Red. masses -- 3.1355 1.1333 1.0747 Frc consts -- 0.9267 0.3553 0.3480 IR Inten -- 0.0287 3.3441 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.03 0.26 0.00 0.00 0.01 -0.01 0.00 0.02 2 6 0.12 0.03 -0.26 0.00 0.00 0.01 0.01 0.00 -0.02 3 6 0.00 0.02 0.04 -0.02 -0.01 0.02 -0.01 0.00 -0.01 4 6 0.04 0.00 -0.06 -0.01 0.00 0.01 -0.02 -0.01 0.00 5 6 -0.04 0.00 0.06 -0.01 0.00 0.01 0.02 -0.01 0.00 6 6 0.00 0.02 -0.04 -0.02 0.01 0.02 0.01 0.00 0.01 7 6 0.02 -0.04 -0.03 0.02 -0.02 -0.05 -0.02 0.01 0.04 8 6 -0.02 -0.04 0.03 0.02 0.02 -0.05 0.02 0.01 -0.04 9 1 -0.20 0.01 0.53 0.09 0.00 -0.22 0.02 0.00 -0.06 10 1 0.06 -0.03 -0.07 0.09 0.00 -0.21 -0.02 0.01 -0.01 11 1 -0.06 -0.03 0.07 0.09 0.00 -0.21 0.02 0.01 0.01 12 1 0.20 0.01 -0.53 0.09 0.00 -0.22 -0.02 0.00 0.06 13 1 0.16 0.06 -0.12 0.27 -0.15 -0.31 -0.28 0.17 0.34 14 1 -0.16 0.06 0.12 0.27 0.15 -0.32 0.28 0.17 -0.34 15 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 18 1 -0.02 -0.06 -0.17 -0.18 0.10 0.38 0.22 -0.13 -0.45 19 1 0.02 -0.06 0.17 -0.19 -0.10 0.38 -0.22 -0.13 0.45 19 20 21 A A A Frequencies -- 813.0161 820.6264 859.5255 Red. masses -- 1.2593 5.6163 2.7381 Frc consts -- 0.4904 2.2284 1.1918 IR Inten -- 73.9844 2.3837 6.3412 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.11 -0.01 0.05 -0.03 -0.13 -0.05 2 6 0.02 0.00 -0.05 -0.11 -0.01 -0.05 -0.03 0.13 -0.05 3 6 -0.03 0.00 0.06 0.06 -0.22 0.03 0.09 0.14 0.05 4 6 -0.02 0.00 0.05 0.27 0.16 0.13 0.05 0.03 0.03 5 6 -0.02 0.00 0.05 -0.27 0.16 -0.13 0.05 -0.03 0.03 6 6 -0.03 0.00 0.06 -0.06 -0.22 -0.03 0.09 -0.14 0.05 7 6 0.00 0.03 0.02 0.14 0.05 0.08 -0.10 -0.10 -0.03 8 6 0.00 -0.03 0.02 -0.14 0.05 -0.08 -0.10 0.10 -0.03 9 1 0.12 0.00 -0.26 -0.06 -0.20 -0.09 0.20 0.14 0.09 10 1 0.24 0.00 -0.49 0.29 0.05 0.14 0.14 -0.10 0.00 11 1 0.24 0.00 -0.49 -0.29 0.05 -0.14 0.14 0.10 0.00 12 1 0.12 0.00 -0.26 0.06 -0.20 0.09 0.20 -0.14 0.09 13 1 -0.20 0.04 0.20 0.22 0.25 0.07 -0.13 0.14 0.07 14 1 -0.20 -0.04 0.20 -0.22 0.25 -0.07 -0.13 -0.14 0.07 15 16 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 17 8 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 18 1 0.13 -0.02 -0.11 0.06 0.03 -0.09 -0.53 -0.03 0.04 19 1 0.13 0.02 -0.11 -0.06 0.03 0.09 -0.53 0.03 0.04 22 23 24 A A A Frequencies -- 894.3085 944.5258 955.8783 Red. masses -- 1.4650 1.5138 1.6194 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1311 5.6579 7.1865 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 0.02 -0.01 -0.01 -0.04 0.02 0.05 2 6 0.03 0.00 -0.06 0.02 0.01 -0.01 0.04 0.02 -0.05 3 6 -0.03 0.03 0.10 -0.02 -0.06 -0.05 -0.04 -0.09 0.00 4 6 -0.03 -0.01 0.06 -0.04 -0.02 0.02 -0.02 0.02 0.03 5 6 0.03 -0.01 -0.06 -0.04 0.02 0.02 0.02 0.02 -0.03 6 6 0.03 0.03 -0.10 -0.02 0.06 -0.05 0.04 -0.09 0.00 7 6 0.01 -0.03 0.01 0.05 -0.07 0.07 -0.04 0.07 -0.07 8 6 -0.01 -0.03 -0.01 0.05 0.07 0.07 0.04 0.07 0.07 9 1 0.27 0.03 -0.48 -0.13 -0.06 0.15 -0.05 -0.08 -0.11 10 1 0.16 -0.03 -0.31 0.04 0.04 -0.22 0.03 0.14 -0.20 11 1 -0.16 -0.03 0.31 0.04 -0.04 -0.22 -0.02 0.14 0.20 12 1 -0.27 0.03 0.48 -0.13 0.06 0.15 0.05 -0.08 0.11 13 1 0.14 0.08 -0.08 0.30 0.39 -0.01 -0.30 -0.39 0.01 14 1 -0.14 0.08 0.08 0.30 -0.39 -0.01 0.30 -0.39 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 18 1 -0.11 -0.02 -0.06 -0.31 -0.05 -0.20 0.33 0.06 0.21 19 1 0.11 -0.02 0.06 -0.31 0.05 -0.20 -0.33 0.06 -0.21 25 26 27 A A A Frequencies -- 956.6618 976.2008 985.6477 Red. masses -- 1.6689 2.9033 1.6946 Frc consts -- 0.8999 1.6301 0.9700 IR Inten -- 21.3618 194.9009 0.0189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.03 0.02 0.05 -0.01 0.00 0.03 2 6 -0.01 0.00 0.01 -0.03 -0.02 0.05 0.01 0.00 -0.03 3 6 0.06 0.04 -0.08 0.04 0.00 -0.07 -0.05 -0.01 0.08 4 6 -0.02 0.01 0.07 -0.02 0.01 0.04 0.06 0.00 -0.13 5 6 -0.02 -0.01 0.07 -0.02 -0.01 0.04 -0.06 0.00 0.13 6 6 0.06 -0.04 -0.08 0.04 0.00 -0.07 0.05 -0.01 -0.08 7 6 -0.04 0.00 -0.02 0.03 0.05 -0.06 -0.01 0.01 -0.01 8 6 -0.04 0.00 -0.02 0.03 -0.05 -0.06 0.01 0.01 0.01 9 1 -0.17 0.03 0.43 -0.19 -0.01 0.31 0.15 -0.01 -0.33 10 1 0.19 -0.03 -0.32 0.08 0.01 -0.17 -0.26 0.03 0.51 11 1 0.19 0.03 -0.32 0.08 -0.01 -0.17 0.26 0.03 -0.51 12 1 -0.17 -0.03 0.43 -0.19 0.01 0.30 -0.15 -0.01 0.33 13 1 0.04 -0.21 -0.16 -0.25 -0.06 0.17 -0.02 -0.07 -0.03 14 1 0.03 0.22 -0.16 -0.25 0.06 0.17 0.02 -0.07 0.03 15 16 0.01 0.00 -0.01 -0.05 0.00 0.04 0.00 0.00 0.00 16 8 -0.07 0.00 -0.04 0.19 0.00 0.09 0.00 0.00 0.00 17 8 0.03 0.00 0.09 -0.07 0.00 -0.20 0.00 0.00 0.00 18 1 0.18 -0.05 -0.08 -0.02 0.15 0.39 0.06 0.00 0.02 19 1 0.18 0.05 -0.07 -0.02 -0.15 0.39 -0.06 0.00 -0.02 28 29 30 A A A Frequencies -- 1025.1374 1049.1233 1103.5091 Red. masses -- 1.7313 1.1966 1.8018 Frc consts -- 1.0720 0.7760 1.2927 IR Inten -- 38.3748 2.1891 3.3075 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 0.04 5 6 0.01 0.00 0.00 0.01 0.00 0.00 0.08 -0.15 0.03 6 6 0.01 -0.03 0.02 0.00 -0.01 0.01 -0.02 -0.06 -0.01 7 6 -0.07 -0.02 0.04 -0.06 0.02 0.06 0.00 -0.01 0.01 8 6 -0.07 0.02 0.04 0.06 0.02 -0.06 0.00 0.01 0.01 9 1 0.09 0.03 -0.05 -0.03 -0.01 0.01 -0.53 0.06 -0.27 10 1 0.02 -0.05 0.03 -0.01 0.03 -0.02 -0.02 0.31 -0.01 11 1 0.02 0.05 0.03 0.01 0.03 0.02 -0.02 -0.31 -0.01 12 1 0.09 -0.03 -0.05 0.03 -0.01 -0.01 -0.53 -0.06 -0.27 13 1 0.30 -0.19 -0.35 0.32 -0.22 -0.38 0.05 0.03 -0.02 14 1 0.30 0.19 -0.35 -0.32 -0.22 0.38 0.05 -0.03 -0.02 15 16 -0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.25 -0.14 -0.35 0.29 -0.11 -0.31 -0.04 -0.01 -0.03 19 1 0.25 0.15 -0.36 -0.29 -0.11 0.31 -0.04 0.01 -0.03 31 32 33 A A A Frequencies -- 1165.0136 1193.3591 1223.1728 Red. masses -- 1.3488 1.0583 17.7500 Frc consts -- 1.0786 0.8880 15.6468 IR Inten -- 11.2429 1.5615 220.8358 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.03 0.02 -0.04 0.01 0.00 0.00 0.01 2 6 0.04 0.07 0.03 0.02 0.04 0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.00 7 6 -0.01 -0.05 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 8 6 0.01 -0.05 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 9 1 0.30 -0.06 0.15 0.26 0.02 0.13 0.00 0.01 0.02 10 1 -0.24 0.51 -0.11 -0.26 0.57 -0.13 -0.01 0.02 0.01 11 1 0.24 0.51 0.12 -0.26 -0.57 -0.13 -0.01 -0.02 0.01 12 1 -0.30 -0.05 -0.15 0.26 -0.02 0.13 0.00 -0.01 0.02 13 1 0.03 0.05 -0.01 -0.01 -0.04 -0.01 0.13 -0.13 -0.19 14 1 -0.03 0.05 0.01 -0.01 0.04 -0.01 0.13 0.13 -0.19 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 18 1 -0.17 -0.03 -0.06 0.03 0.00 0.00 0.05 -0.02 -0.02 19 1 0.17 -0.03 0.06 0.03 0.00 0.00 0.05 0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8110 1304.7006 1314.1150 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0138 13.4141 56.0336 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.03 -0.02 -0.05 0.00 -0.06 0.01 -0.03 2 6 0.05 0.08 0.03 0.02 -0.05 0.00 -0.06 -0.01 -0.03 3 6 0.01 -0.03 0.00 0.04 0.03 0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 0.05 0.01 5 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 -0.05 0.01 6 6 -0.01 -0.03 0.00 -0.04 0.03 -0.02 -0.01 -0.02 0.00 7 6 0.00 -0.03 0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.00 8 6 0.00 -0.03 -0.01 0.01 0.00 0.01 -0.02 0.01 0.00 9 1 -0.61 -0.04 -0.29 0.00 0.02 0.00 0.18 0.02 0.09 10 1 -0.05 0.07 -0.02 -0.10 0.20 -0.05 0.05 -0.03 0.02 11 1 0.05 0.07 0.02 0.10 0.20 0.05 0.05 0.03 0.02 12 1 0.61 -0.04 0.29 0.00 0.02 0.00 0.18 -0.02 0.09 13 1 0.05 0.12 0.00 0.15 0.39 0.02 0.19 0.45 0.00 14 1 -0.05 0.12 0.00 -0.15 0.39 -0.02 0.19 -0.45 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.01 0.00 0.43 0.01 0.28 0.38 0.01 0.26 19 1 0.07 -0.01 0.00 -0.43 0.01 -0.28 0.38 -0.01 0.26 37 38 39 A A A Frequencies -- 1354.7654 1381.9401 1449.3018 Red. masses -- 2.0053 1.9508 6.6474 Frc consts -- 2.1685 2.1951 8.2266 IR Inten -- 0.1100 1.9033 28.9168 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.04 -0.05 0.07 -0.02 -0.17 0.36 -0.08 2 6 0.06 0.08 0.04 -0.05 -0.07 -0.02 -0.17 -0.36 -0.08 3 6 -0.10 -0.08 -0.05 -0.06 0.00 -0.03 0.19 0.11 0.10 4 6 -0.04 0.07 -0.02 0.02 0.15 0.01 -0.03 -0.17 -0.02 5 6 0.04 0.07 0.02 0.02 -0.15 0.01 -0.03 0.17 -0.02 6 6 0.10 -0.08 0.05 -0.06 0.00 -0.03 0.19 -0.11 0.10 7 6 -0.06 -0.06 -0.01 0.07 0.04 0.03 0.04 -0.02 0.02 8 6 0.06 -0.06 0.01 0.07 -0.04 0.03 0.04 0.02 0.02 9 1 0.19 -0.05 0.09 0.47 0.02 0.23 0.02 0.04 0.00 10 1 0.20 -0.45 0.10 0.13 -0.14 0.06 -0.22 0.31 -0.11 11 1 -0.20 -0.45 -0.10 0.13 0.14 0.06 -0.22 -0.31 -0.11 12 1 -0.19 -0.05 -0.09 0.47 -0.02 0.23 0.02 -0.04 0.00 13 1 0.10 0.31 -0.02 -0.01 -0.21 -0.01 0.02 0.07 0.02 14 1 -0.10 0.31 0.02 -0.01 0.21 -0.01 0.02 -0.07 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.17 -0.04 0.14 -0.26 0.04 -0.17 -0.26 0.03 -0.10 19 1 -0.17 -0.04 -0.14 -0.26 -0.04 -0.17 -0.26 -0.03 -0.10 40 41 42 A A A Frequencies -- 1532.4174 1640.6420 1652.0154 Red. masses -- 7.0148 9.5787 9.8627 Frc consts -- 9.7055 15.1909 15.8590 IR Inten -- 73.3533 3.5687 2.3317 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 0.09 0.43 0.17 0.16 -0.14 -0.06 -0.05 2 6 0.28 -0.26 0.09 -0.43 0.17 -0.16 -0.14 0.06 -0.05 3 6 -0.16 0.05 -0.07 0.00 0.05 -0.01 -0.29 0.21 -0.14 4 6 0.08 -0.02 0.04 0.08 -0.05 0.04 0.28 -0.32 0.14 5 6 0.08 0.02 0.04 -0.09 -0.05 -0.04 0.28 0.32 0.14 6 6 -0.16 -0.05 -0.07 0.00 0.05 0.01 -0.29 -0.21 -0.14 7 6 -0.17 -0.19 -0.11 -0.31 -0.19 -0.11 0.13 0.07 0.05 8 6 -0.17 0.19 -0.11 0.31 -0.19 0.11 0.13 -0.07 0.05 9 1 0.24 0.04 0.09 -0.09 0.03 -0.03 -0.04 0.18 -0.01 10 1 0.10 -0.08 0.04 0.00 0.12 0.01 0.19 -0.04 0.10 11 1 0.10 0.08 0.04 0.00 0.12 -0.01 0.19 0.04 0.10 12 1 0.24 -0.04 0.09 0.09 0.03 0.03 -0.04 -0.18 -0.01 13 1 -0.24 0.21 0.14 -0.18 0.11 -0.07 0.08 -0.04 0.04 14 1 -0.24 -0.21 0.14 0.18 0.11 0.07 0.08 0.04 0.04 15 16 -0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 -0.12 0.06 0.06 -0.17 0.06 -0.01 0.06 -0.03 19 1 -0.09 0.12 0.06 -0.06 -0.17 -0.06 -0.01 -0.07 -0.03 43 44 45 A A A Frequencies -- 1729.2908 2698.7311 2702.1321 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8928 4.6943 4.7117 IR Inten -- 0.4878 17.2462 90.0444 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.02 -0.01 -0.03 0.04 -0.04 0.03 -0.04 0.04 8 6 0.01 -0.02 0.01 0.03 0.04 0.04 0.03 0.04 0.04 9 1 -0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 0.03 0.00 10 1 -0.03 -0.27 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 0.03 0.00 0.03 0.00 0.00 -0.02 0.00 13 1 -0.01 0.00 0.02 0.39 -0.15 0.43 -0.38 0.14 -0.41 14 1 0.01 0.00 -0.02 -0.39 -0.15 -0.42 -0.38 -0.14 -0.42 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.02 0.00 -0.07 -0.36 0.07 0.07 0.38 -0.07 19 1 -0.01 -0.02 0.00 0.07 -0.36 -0.07 0.07 -0.38 -0.07 46 47 48 A A A Frequencies -- 2744.0346 2748.4187 2753.7102 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4759 53.1550 58.9777 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 0.02 0.03 0.01 0.01 -0.03 -0.02 -0.01 5 6 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.03 -0.02 0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 -0.21 -0.33 -0.19 -0.16 0.36 0.20 0.17 11 1 0.42 -0.24 0.21 -0.33 0.19 -0.16 -0.36 0.20 -0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 14 1 0.02 0.01 0.02 0.03 0.01 0.03 0.08 0.04 0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 19 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 49 50 51 A A A Frequencies -- 2761.0157 2761.6556 2770.5881 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8336 4.7838 IR Inten -- 421.0415 249.3738 21.1448 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 4 6 0.01 0.01 0.00 -0.04 -0.02 -0.02 0.01 0.01 0.01 5 6 -0.01 0.01 0.00 -0.04 0.02 -0.02 0.01 -0.01 0.01 6 6 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 7 6 0.02 0.03 0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.01 8 6 -0.02 0.03 -0.01 -0.01 0.01 -0.01 -0.02 0.03 -0.01 9 1 0.00 -0.16 0.00 -0.01 0.35 0.00 0.00 -0.20 0.00 10 1 -0.10 -0.06 -0.05 0.43 0.25 0.21 -0.16 -0.09 -0.08 11 1 0.10 -0.06 0.05 0.43 -0.25 0.21 -0.16 0.09 -0.08 12 1 0.00 -0.15 0.00 -0.01 -0.36 0.00 0.00 0.20 0.00 13 1 -0.23 0.11 -0.26 0.11 -0.05 0.12 0.23 -0.11 0.26 14 1 0.23 0.11 0.25 0.11 0.05 0.12 0.23 0.11 0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.56 0.12 0.03 0.22 -0.05 0.06 0.52 -0.12 19 1 0.07 -0.55 -0.12 0.03 -0.23 -0.05 0.06 -0.52 -0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.962902574.127312756.92875 X 0.99977 -0.00001 0.02125 Y 0.00001 1.00000 0.00009 Z -0.02125 -0.00009 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): 2.00535 0.70111 0.65462 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.9 (Joules/Mol) 82.55399 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.95 111.88 140.95 215.72 237.93 (Kelvin) 327.51 347.41 413.89 526.91 590.20 636.68 646.40 699.73 803.36 1019.00 1049.50 1066.61 1169.75 1180.70 1236.66 1286.71 1358.96 1375.29 1376.42 1404.53 1418.13 1474.94 1509.45 1587.70 1676.19 1716.98 1759.87 1825.53 1877.17 1890.72 1949.20 1988.30 2085.22 2204.80 2360.51 2376.88 2488.06 3882.87 3887.76 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141998 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095061 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 38.333 100.776 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.371 29.276 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.487 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188491D-43 -43.724710 -100.679866 Total V=0 0.613360D+17 16.787715 38.655143 Vib (Bot) 0.243382D-57 -57.613711 -132.660472 Vib (Bot) 1 0.279928D+01 0.447046 1.029361 Vib (Bot) 2 0.264937D+01 0.423143 0.974322 Vib (Bot) 3 0.209566D+01 0.321321 0.739868 Vib (Bot) 4 0.135241D+01 0.131109 0.301889 Vib (Bot) 5 0.122044D+01 0.086516 0.199210 Vib (Bot) 6 0.866144D+00 -0.062410 -0.143704 Vib (Bot) 7 0.811511D+00 -0.090706 -0.208857 Vib (Bot) 8 0.665610D+00 -0.176780 -0.407051 Vib (Bot) 9 0.498411D+00 -0.302412 -0.696329 Vib (Bot) 10 0.431232D+00 -0.365289 -0.841109 Vib (Bot) 11 0.389874D+00 -0.409075 -0.941931 Vib (Bot) 12 0.381928D+00 -0.418018 -0.962522 Vib (Bot) 13 0.342015D+00 -0.465954 -1.072899 Vib (Bot) 14 0.278798D+00 -0.554710 -1.277268 Vib (V=0) 0.791981D+03 2.898715 6.674537 Vib (V=0) 1 0.334358D+01 0.524212 1.207042 Vib (V=0) 2 0.319614D+01 0.504626 1.161944 Vib (V=0) 3 0.265448D+01 0.423980 0.976249 Vib (V=0) 4 0.194188D+01 0.288222 0.663656 Vib (V=0) 5 0.181889D+01 0.259806 0.598226 Vib (V=0) 6 0.150010D+01 0.176121 0.405534 Vib (V=0) 7 0.145318D+01 0.162319 0.373754 Vib (V=0) 8 0.133249D+01 0.124663 0.287048 Vib (V=0) 9 0.120598D+01 0.081342 0.187296 Vib (V=0) 10 0.116027D+01 0.064560 0.148656 Vib (V=0) 11 0.113404D+01 0.054627 0.125783 Vib (V=0) 12 0.112918D+01 0.052764 0.121493 Vib (V=0) 13 0.110578D+01 0.043670 0.100555 Vib (V=0) 14 0.107248D+01 0.030387 0.069970 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904662D+06 5.956486 13.715317 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002455 0.000004320 0.000003667 2 6 0.000012918 -0.000011224 0.000007138 3 6 -0.000003245 -0.000000154 -0.000002232 4 6 0.000002696 -0.000002763 0.000000535 5 6 0.000001251 0.000003085 0.000000046 6 6 -0.000002354 0.000000003 -0.000001017 7 6 -0.000002507 -0.000001054 -0.000008203 8 6 -0.000018012 0.000007904 0.000001994 9 1 0.000000050 -0.000000061 0.000000253 10 1 -0.000000262 -0.000000159 -0.000000026 11 1 0.000000041 -0.000000033 0.000000179 12 1 -0.000000361 0.000000063 0.000000468 13 1 0.000001435 -0.000001351 0.000000402 14 1 -0.000000421 -0.000001365 -0.000003106 15 16 0.000004305 -0.000013440 0.000008684 16 8 0.000005076 0.000005423 -0.000001704 17 8 -0.000001773 0.000006850 -0.000003852 18 1 0.000001175 0.000001150 -0.000000543 19 1 0.000002443 0.000002806 -0.000002683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018012 RMS 0.000004837 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013171 RMS 0.000002232 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 --- -0.04102 0.00609 0.00668 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 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 0.04570 0.06616 0.07902 0.10307 Eigenvalues --- 0.10513 0.10922 0.11043 0.11049 0.11630 Eigenvalues --- 0.14792 0.14917 0.15918 0.22737 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30573 0.35678 0.38931 0.42780 Eigenvalues --- 0.49747 0.52277 0.55781 0.59526 0.63732 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 -0.52916 -0.52915 0.29144 -0.29140 0.24290 D22 R20 R19 A29 R3 1 -0.24287 -0.11449 -0.11443 0.10811 0.09884 Angle between quadratic step and forces= 52.84 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012526 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75872 0.00000 0.00000 -0.00001 -0.00001 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59704 0.00000 0.00000 -0.00001 -0.00001 2.59703 R4 2.75392 0.00000 0.00000 -0.00002 -0.00002 2.75391 R5 2.59699 0.00001 0.00000 0.00004 0.00004 2.59703 R6 2.56040 0.00000 0.00000 0.00001 0.00001 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73630 0.00000 0.00000 -0.00001 -0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05205 0.00000 0.00000 -0.00001 -0.00001 2.05203 R14 4.47457 0.00000 0.00000 0.00027 0.00027 4.47484 R15 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R16 2.05202 0.00000 0.00000 0.00002 0.00002 2.05203 R17 4.47513 0.00000 0.00000 -0.00029 -0.00029 4.47484 R18 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R19 4.68513 0.00000 0.00000 0.00014 0.00014 4.68526 R20 4.68530 0.00000 0.00000 -0.00004 -0.00004 4.68526 R21 2.69422 0.00000 0.00000 -0.00001 -0.00001 2.69421 R22 2.69086 0.00000 0.00000 -0.00001 -0.00001 2.69085 A1 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09113 0.00000 0.00000 0.00002 0.00002 2.09115 A3 2.11852 0.00000 0.00000 0.00000 0.00000 2.11851 A4 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A5 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A6 2.11850 0.00000 0.00000 0.00001 0.00001 2.11851 A7 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16687 0.00000 0.00000 0.00003 0.00003 2.16689 A20 1.59453 0.00000 0.00000 -0.00012 -0.00012 1.59440 A21 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A22 1.95091 0.00000 0.00000 0.00001 0.00001 1.95092 A23 1.97779 0.00000 0.00000 0.00010 0.00010 1.97789 A24 2.16693 0.00000 0.00000 -0.00003 -0.00003 2.16689 A25 1.59440 0.00000 0.00000 0.00000 0.00000 1.59440 A26 2.11522 0.00000 0.00000 -0.00002 -0.00002 2.11521 A27 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A28 1.97784 0.00000 0.00000 0.00005 0.00005 1.97789 A29 1.27899 0.00000 0.00000 0.00001 0.00001 1.27900 A30 1.18666 0.00000 0.00000 -0.00004 -0.00004 1.18662 A31 1.86942 0.00000 0.00000 -0.00001 -0.00001 1.86940 A32 1.98211 0.00000 0.00000 0.00031 0.00031 1.98242 A33 1.18662 0.00000 0.00000 0.00000 0.00000 1.18662 A34 1.86963 -0.00001 0.00000 -0.00023 -0.00023 1.86940 A35 1.98254 0.00000 0.00000 -0.00013 -0.00013 1.98242 A36 0.91246 0.00000 0.00000 -0.00003 -0.00003 0.91243 A37 1.47370 0.00000 0.00000 -0.00004 -0.00004 1.47366 A38 2.43096 0.00000 0.00000 0.00029 0.00029 2.43125 A39 1.47387 0.00000 0.00000 -0.00021 -0.00021 1.47366 A40 2.43137 0.00000 0.00000 -0.00012 -0.00012 2.43125 A41 2.24415 0.00000 0.00000 0.00004 0.00004 2.24419 D1 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D2 -2.96245 0.00000 0.00000 0.00000 0.00000 -2.96244 D3 2.96235 0.00000 0.00000 0.00009 0.00009 2.96244 D4 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D5 -0.02530 0.00000 0.00000 -0.00005 -0.00005 -0.02534 D6 3.13345 0.00000 0.00000 -0.00004 -0.00004 3.13341 D7 -2.98473 0.00000 0.00000 -0.00010 -0.00010 -2.98483 D8 0.17402 0.00000 0.00000 -0.00010 -0.00010 0.17392 D9 0.64307 0.00000 0.00000 -0.00017 -0.00017 0.64290 D10 -0.79321 0.00000 0.00000 -0.00002 -0.00002 -0.79322 D11 -2.86152 0.00000 0.00000 -0.00005 -0.00005 -2.86157 D12 -2.68397 0.00000 0.00000 -0.00011 -0.00011 -2.68408 D13 2.16294 0.00000 0.00000 0.00004 0.00004 2.16298 D14 0.09462 0.00000 0.00000 0.00001 0.00001 0.09463 D15 0.02535 0.00000 0.00000 0.00000 0.00000 0.02534 D16 -3.13341 0.00000 0.00000 0.00000 0.00000 -3.13341 D17 2.98480 0.00000 0.00000 0.00003 0.00003 2.98483 D18 -0.17395 0.00000 0.00000 0.00003 0.00003 -0.17392 D19 -0.64284 0.00000 0.00000 -0.00006 -0.00006 -0.64290 D20 0.79315 0.00000 0.00000 0.00008 0.00008 0.79322 D21 2.86145 0.00000 0.00000 0.00013 0.00013 2.86157 D22 2.68418 0.00000 0.00000 -0.00010 -0.00010 2.68408 D23 -2.16302 0.00000 0.00000 0.00004 0.00004 -2.16298 D24 -0.09472 0.00000 0.00000 0.00009 0.00009 -0.09463 D25 -0.02598 0.00000 0.00000 -0.00002 -0.00002 -0.02600 D26 3.12069 0.00000 0.00000 -0.00001 -0.00001 3.12068 D27 3.13351 0.00000 0.00000 -0.00003 -0.00003 3.13348 D28 -0.00300 0.00000 0.00000 -0.00001 -0.00001 -0.00302 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D30 -3.13672 0.00000 0.00000 0.00002 0.00002 -3.13670 D31 3.13670 0.00000 0.00000 0.00000 0.00000 3.13670 D32 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D33 0.02598 0.00000 0.00000 0.00002 0.00002 0.02600 D34 -3.13351 0.00000 0.00000 0.00002 0.00002 -3.13348 D35 -3.12069 0.00000 0.00000 0.00001 0.00001 -3.12068 D36 0.00301 0.00000 0.00000 0.00001 0.00001 0.00302 D37 0.87967 0.00000 0.00000 0.00006 0.00006 0.87973 D38 1.34672 0.00000 0.00000 0.00007 0.00007 1.34680 D39 2.68169 0.00000 0.00000 -0.00018 -0.00018 2.68151 D40 -1.02201 0.00000 0.00000 0.00025 0.00025 -1.02176 D41 3.06230 0.00000 0.00000 0.00003 0.00003 3.06233 D42 -2.75383 0.00000 0.00000 0.00004 0.00004 -2.75379 D43 -1.41886 0.00000 0.00000 -0.00022 -0.00022 -1.41907 D44 1.16063 0.00000 0.00000 0.00022 0.00022 1.16084 D45 -0.87968 0.00000 0.00000 -0.00005 -0.00005 -0.87973 D46 -1.34677 0.00000 0.00000 -0.00003 -0.00003 -1.34680 D47 -2.68142 0.00000 0.00000 -0.00009 -0.00009 -2.68151 D48 1.02145 0.00000 0.00000 0.00031 0.00031 1.02176 D49 -3.06228 0.00000 0.00000 -0.00005 -0.00005 -3.06233 D50 2.75381 0.00000 0.00000 -0.00002 -0.00002 2.75379 D51 1.41916 0.00000 0.00000 -0.00009 -0.00009 1.41907 D52 -1.16116 0.00000 0.00000 0.00031 0.00031 -1.16084 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000874 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-7.490979D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3678 -DE/DX = 0.0 ! ! R15 R(7,18) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3681 -DE/DX = 0.0 ! ! R18 R(8,19) 1.084 -DE/DX = 0.0 ! ! R19 R(13,15) 2.4793 -DE/DX = 0.0 ! ! R20 R(14,15) 2.4794 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9778 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8129 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3821 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9769 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8147 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3814 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4123 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1423 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4378 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5943 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6236 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7814 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7816 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6236 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4122 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1426 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4377 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1524 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3597 -DE/DX = 0.0 ! ! A21 A(1,7,18) 121.1925 -DE/DX = 0.0 ! ! A22 A(13,7,18) 111.7788 -DE/DX = 0.0 ! ! A23 A(15,7,18) 113.3189 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.1559 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3525 -DE/DX = 0.0 ! ! A26 A(2,8,19) 121.1934 -DE/DX = 0.0 ! ! A27 A(14,8,19) 111.7794 -DE/DX = 0.0 ! ! A28 A(15,8,19) 113.3219 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.2808 -DE/DX = 0.0 ! ! A30 A(7,15,14) 67.9903 -DE/DX = 0.0 ! ! A31 A(7,15,16) 107.1098 -DE/DX = 0.0 ! ! A32 A(7,15,17) 113.5666 -DE/DX = 0.0 ! ! A33 A(8,15,13) 67.9883 -DE/DX = 0.0 ! ! A34 A(8,15,16) 107.1222 -DE/DX = 0.0 ! ! A35 A(8,15,17) 113.5913 -DE/DX = 0.0 ! ! A36 A(13,15,14) 52.2802 -DE/DX = 0.0 ! ! A37 A(13,15,16) 84.4368 -DE/DX = 0.0 ! ! A38 A(13,15,17) 139.2838 -DE/DX = 0.0 ! ! A39 A(14,15,16) 84.4465 -DE/DX = 0.0 ! ! A40 A(14,15,17) 139.3073 -DE/DX = 0.0 ! ! A41 A(16,15,17) 128.5803 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0021 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7357 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7303 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0033 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4494 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5335 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0123 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9706 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8452 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4473 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -163.9532 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7802 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9272 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 5.4214 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4524 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.531 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0167 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9667 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8321 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.444 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 163.9487 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7922 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9318 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -5.427 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4886 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8022 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.537 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1722 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0007 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7208 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7194 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0007 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4885 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5366 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8023 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1726 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4012 -DE/DX = 0.0 ! ! D38 D(1,7,15,14) 77.1616 -DE/DX = 0.0 ! ! D39 D(1,7,15,16) 153.6497 -DE/DX = 0.0 ! ! D40 D(1,7,15,17) -58.5568 -DE/DX = 0.0 ! ! D41 D(18,7,15,8) 175.457 -DE/DX = 0.0 ! ! D42 D(18,7,15,14) -157.7826 -DE/DX = 0.0 ! ! D43 D(18,7,15,16) -81.2944 -DE/DX = 0.0 ! ! D44 D(18,7,15,17) 66.4991 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) -50.402 -DE/DX = 0.0 ! ! D46 D(2,8,15,13) -77.1643 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -153.6343 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 58.5245 -DE/DX = 0.0 ! ! D49 D(19,8,15,7) -175.4559 -DE/DX = 0.0 ! ! D50 D(19,8,15,13) 157.7818 -DE/DX = 0.0 ! ! D51 D(19,8,15,16) 81.3118 -DE/DX = 0.0 ! ! 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TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 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 Mon Jan 29 17:21:03 2018.