Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5212. 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 06-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\cheletropic\cheletropi c-ts1.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.84023 -0.72634 0.45584 C -1.79628 -1.4152 -0.0599 C -0.65104 -0.73238 -0.65616 C -0.65153 0.73404 -0.65483 C -1.79732 1.41498 -0.05744 C -2.84077 0.72447 0.45708 H -3.70364 -1.23265 0.88639 H -1.77858 -2.50504 -0.06234 H -1.78043 2.50484 -0.05803 H -3.70457 1.2294 0.88847 C 0.475 1.41991 -1.01494 C 0.47605 -1.41678 -1.01752 S 1.80975 -0.00031 0.38556 O 1.40723 -0.00246 1.75007 O 3.11885 0.00053 -0.17626 H 1.19381 1.08134 -1.75472 H 0.58467 2.47791 -0.80512 H 1.19418 -1.07652 -1.75723 H 0.58645 -2.47509 -0.80964 Add virtual bond connecting atoms S13 and C11 Dist= 4.54D+00. Add virtual bond connecting atoms S13 and C12 Dist= 4.53D+00. Add virtual bond connecting atoms S13 and H16 Dist= 4.68D+00. Add virtual bond connecting atoms S13 and H18 Dist= 4.68D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3529 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4508 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4664 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.3672 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3672 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3529 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.09 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0896 calculate D2E/DX2 analytically ! ! R13 R(11,13) 2.4 calculate D2E/DX2 analytically ! ! R14 R(11,16) 1.0856 calculate D2E/DX2 analytically ! ! R15 R(11,17) 1.0842 calculate D2E/DX2 analytically ! ! R16 R(12,13) 2.3987 calculate D2E/DX2 analytically ! ! R17 R(12,18) 1.0857 calculate D2E/DX2 analytically ! ! R18 R(12,19) 1.0842 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.4226 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.4246 calculate D2E/DX2 analytically ! ! R21 R(13,16) 2.4759 calculate D2E/DX2 analytically ! ! R22 R(13,18) 2.4756 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6493 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.7018 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6485 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5081 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.4989 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.9872 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.8311 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 121.3491 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 120.0719 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.8293 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.0766 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 121.3474 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.5084 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.9864 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.4992 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6494 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.6482 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.7019 calculate D2E/DX2 analytically ! ! A19 A(4,11,13) 90.4403 calculate D2E/DX2 analytically ! ! A20 A(4,11,16) 124.6532 calculate D2E/DX2 analytically ! ! A21 A(4,11,17) 121.4624 calculate D2E/DX2 analytically ! ! A22 A(13,11,17) 114.0972 calculate D2E/DX2 analytically ! ! A23 A(16,11,17) 111.6683 calculate D2E/DX2 analytically ! ! A24 A(3,12,13) 90.4675 calculate D2E/DX2 analytically ! ! A25 A(3,12,18) 124.6448 calculate D2E/DX2 analytically ! ! A26 A(3,12,19) 121.4597 calculate D2E/DX2 analytically ! ! A27 A(13,12,19) 114.0576 calculate D2E/DX2 analytically ! ! A28 A(18,12,19) 111.6676 calculate D2E/DX2 analytically ! ! A29 A(11,13,12) 72.4753 calculate D2E/DX2 analytically ! ! A30 A(11,13,14) 113.7804 calculate D2E/DX2 analytically ! ! A31 A(11,13,15) 106.2949 calculate D2E/DX2 analytically ! ! A32 A(11,13,18) 67.2863 calculate D2E/DX2 analytically ! ! A33 A(12,13,14) 113.7549 calculate D2E/DX2 analytically ! ! A34 A(12,13,15) 106.2964 calculate D2E/DX2 analytically ! ! A35 A(12,13,16) 67.2952 calculate D2E/DX2 analytically ! ! A36 A(14,13,15) 129.6632 calculate D2E/DX2 analytically ! ! A37 A(14,13,16) 139.4101 calculate D2E/DX2 analytically ! ! A38 A(14,13,18) 139.3919 calculate D2E/DX2 analytically ! ! A39 A(15,13,16) 83.5366 calculate D2E/DX2 analytically ! ! A40 A(15,13,18) 83.5345 calculate D2E/DX2 analytically ! ! A41 A(16,13,18) 51.672 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.2978 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.611 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 178.9644 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.1268 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0016 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.7498 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.7466 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.0016 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.2665 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 171.3633 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.6031 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,12) -9.5063 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0063 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 170.2296 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) -170.2347 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) 0.0013 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,13) -123.3109 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,18) 157.1719 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,19) -4.4352 calculate D2E/DX2 analytically ! ! D20 D(4,3,12,13) 46.5669 calculate D2E/DX2 analytically ! ! D21 D(4,3,12,18) -32.9502 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,19) 165.4427 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -1.2575 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) 179.612 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -171.3626 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,9) 9.5069 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,13) -46.5355 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) 32.9032 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,17) -165.4415 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,13) 123.3503 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) -157.2111 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,17) 4.4443 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.2968 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -178.9654 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.612 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.1258 calculate D2E/DX2 analytically ! ! D37 D(4,11,13,12) 51.1617 calculate D2E/DX2 analytically ! ! D38 D(4,11,13,14) -57.6514 calculate D2E/DX2 analytically ! ! D39 D(4,11,13,15) 153.5344 calculate D2E/DX2 analytically ! ! D40 D(4,11,13,18) 77.9849 calculate D2E/DX2 analytically ! ! D41 D(17,11,13,12) 176.2768 calculate D2E/DX2 analytically ! ! D42 D(17,11,13,14) 67.4637 calculate D2E/DX2 analytically ! ! D43 D(17,11,13,15) -81.3505 calculate D2E/DX2 analytically ! ! D44 D(17,11,13,18) -156.9 calculate D2E/DX2 analytically ! ! D45 D(3,12,13,11) -51.1618 calculate D2E/DX2 analytically ! ! D46 D(3,12,13,14) 57.6841 calculate D2E/DX2 analytically ! ! D47 D(3,12,13,15) -153.5325 calculate D2E/DX2 analytically ! ! D48 D(3,12,13,16) -77.9778 calculate D2E/DX2 analytically ! ! D49 D(19,12,13,11) -176.2759 calculate D2E/DX2 analytically ! ! D50 D(19,12,13,14) -67.43 calculate D2E/DX2 analytically ! ! D51 D(19,12,13,15) 81.3533 calculate D2E/DX2 analytically ! ! D52 D(19,12,13,16) 156.908 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.840227 -0.726342 0.455835 2 6 0 -1.796275 -1.415197 -0.059903 3 6 0 -0.651044 -0.732375 -0.656156 4 6 0 -0.651531 0.734036 -0.654826 5 6 0 -1.797316 1.414984 -0.057444 6 6 0 -2.840765 0.724472 0.457079 7 1 0 -3.703638 -1.232649 0.886385 8 1 0 -1.778576 -2.505036 -0.062338 9 1 0 -1.780428 2.504838 -0.058026 10 1 0 -3.704565 1.229396 0.888473 11 6 0 0.474998 1.419907 -1.014938 12 6 0 0.476051 -1.416776 -1.017519 13 16 0 1.809754 -0.000314 0.385562 14 8 0 1.407234 -0.002457 1.750069 15 8 0 3.118852 0.000530 -0.176262 16 1 0 1.193811 1.081341 -1.754717 17 1 0 0.584669 2.477905 -0.805121 18 1 0 1.194184 -1.076519 -1.757228 19 1 0 0.586450 -2.475093 -0.809638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352902 0.000000 3 C 2.455419 1.460588 0.000000 4 C 2.855987 2.506706 1.466412 0.000000 5 C 2.436472 2.830182 2.506700 1.460609 0.000000 6 C 1.450815 2.436476 2.855972 2.455437 1.352896 7 H 1.089586 2.137012 3.456593 3.944431 3.396298 8 H 2.135265 1.089985 2.183180 3.480353 3.920068 9 H 3.439150 3.920067 3.480347 2.183190 1.089985 10 H 2.181551 3.396301 3.944416 3.456612 2.137007 11 C 4.214294 3.756140 2.455405 1.367175 2.465812 12 C 3.693937 2.465866 1.367235 2.455398 3.756169 13 S 4.706844 3.899202 2.770671 2.771209 3.900035 14 O 4.498886 3.941358 3.249493 3.250301 3.942763 15 O 6.036432 5.116278 3.870344 3.870768 5.116982 16 H 4.942441 4.248024 2.810675 2.176159 3.455270 17 H 4.856657 4.623904 3.443120 2.142862 2.713425 18 H 4.614840 3.455208 2.176157 2.810705 4.248050 19 H 4.049897 2.713459 2.142899 3.443120 4.623942 6 7 8 9 10 6 C 0.000000 7 H 2.181554 0.000000 8 H 3.439151 2.494976 0.000000 9 H 2.135264 4.308069 5.009876 0.000000 10 H 1.089587 2.462046 4.308069 2.494978 0.000000 11 C 3.693880 5.302083 4.625064 2.679497 4.596522 12 C 4.214339 4.596581 2.679557 4.625082 5.302130 13 S 4.707203 5.671593 4.398904 4.400223 5.672109 14 O 4.499527 5.327320 4.438142 4.440374 5.328255 15 O 6.036741 7.014009 5.502330 5.503497 7.014470 16 H 4.614889 6.026191 4.955939 3.708261 5.567985 17 H 4.049849 5.917684 5.564742 2.480435 4.777506 18 H 4.942422 5.567919 3.708182 4.955978 6.026170 19 H 4.856706 4.777553 2.480464 5.564777 5.917739 11 12 13 14 15 11 C 0.000000 12 C 2.836684 0.000000 13 S 2.400000 2.398701 0.000000 14 O 3.246143 3.244525 1.422641 0.000000 15 O 3.115762 3.114621 1.424565 2.576897 0.000000 16 H 1.085630 2.701709 2.475915 3.674737 2.713937 17 H 1.084164 3.901980 3.010005 3.654833 3.599296 18 H 2.701919 1.085661 2.475620 3.674253 2.713639 19 H 3.901999 1.084176 3.008240 3.652357 3.597629 16 17 18 19 16 H 0.000000 17 H 1.795321 0.000000 18 H 2.157861 3.729872 0.000000 19 H 3.729649 4.953000 1.795349 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.840227 -0.726342 0.455835 2 6 0 -1.796275 -1.415197 -0.059903 3 6 0 -0.651044 -0.732375 -0.656156 4 6 0 -0.651531 0.734036 -0.654826 5 6 0 -1.797316 1.414984 -0.057444 6 6 0 -2.840765 0.724472 0.457079 7 1 0 -3.703638 -1.232649 0.886385 8 1 0 -1.778576 -2.505036 -0.062338 9 1 0 -1.780428 2.504838 -0.058026 10 1 0 -3.704565 1.229396 0.888473 11 6 0 0.474998 1.419907 -1.014938 12 6 0 0.476051 -1.416776 -1.017519 13 16 0 1.809754 -0.000314 0.385562 14 8 0 1.407234 -0.002457 1.750069 15 8 0 3.118852 0.000530 -0.176262 16 1 0 1.193811 1.081341 -1.754717 17 1 0 0.584669 2.477905 -0.805121 18 1 0 1.194184 -1.076519 -1.757228 19 1 0 0.586450 -2.475093 -0.809638 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9779310 0.7024329 0.6575958 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 337.5564962347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.369586192363E-02 A.U. after 21 cycles NFock= 20 Conv=0.71D-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=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.61D-03 Max=3.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.89D-04 Max=5.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.09D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.90D-06 Max=5.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.00D-07 Max=3.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.71D-08 Max=8.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.38D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.72D-09 Max=2.28D-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 -- -1.17804 -1.10895 -1.09289 -1.03209 -0.99868 Alpha occ. eigenvalues -- -0.91160 -0.85775 -0.78180 -0.73639 -0.73065 Alpha occ. eigenvalues -- -0.64126 -0.62057 -0.60243 -0.55285 -0.55242 Alpha occ. eigenvalues -- -0.54177 -0.53768 -0.53234 -0.52076 -0.51077 Alpha occ. eigenvalues -- -0.48242 -0.46648 -0.44277 -0.43366 -0.43051 Alpha occ. eigenvalues -- -0.41484 -0.40129 -0.33006 -0.32978 Alpha virt. eigenvalues -- -0.05282 -0.01506 0.01751 0.02749 0.04353 Alpha virt. eigenvalues -- 0.08168 0.10360 0.12933 0.13324 0.14646 Alpha virt. eigenvalues -- 0.15857 0.17090 0.17718 0.18393 0.19704 Alpha virt. eigenvalues -- 0.19768 0.20255 0.20416 0.20835 0.21373 Alpha virt. eigenvalues -- 0.21490 0.21497 0.22088 0.29285 0.29737 Alpha virt. eigenvalues -- 0.30415 0.30732 0.34124 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.124344 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.173450 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.943945 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.944018 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.173421 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124388 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849632 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844192 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844199 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849630 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.405819 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.405985 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.707853 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.632079 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.661039 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823731 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.834299 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823696 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.834281 Mulliken charges: 1 1 C -0.124344 2 C -0.173450 3 C 0.056055 4 C 0.055982 5 C -0.173421 6 C -0.124388 7 H 0.150368 8 H 0.155808 9 H 0.155801 10 H 0.150370 11 C -0.405819 12 C -0.405985 13 S 1.292147 14 O -0.632079 15 O -0.661039 16 H 0.176269 17 H 0.165701 18 H 0.176304 19 H 0.165719 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026023 2 C -0.017642 3 C 0.056055 4 C 0.055982 5 C -0.017620 6 C 0.025982 11 C -0.063849 12 C -0.063961 13 S 1.292147 14 O -0.632079 15 O -0.661039 APT charges: 1 1 C -0.124344 2 C -0.173450 3 C 0.056055 4 C 0.055982 5 C -0.173421 6 C -0.124388 7 H 0.150368 8 H 0.155808 9 H 0.155801 10 H 0.150370 11 C -0.405819 12 C -0.405985 13 S 1.292147 14 O -0.632079 15 O -0.661039 16 H 0.176269 17 H 0.165701 18 H 0.176304 19 H 0.165719 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026023 2 C -0.017642 3 C 0.056055 4 C 0.055982 5 C -0.017620 6 C 0.025982 11 C -0.063849 12 C -0.063961 13 S 1.292147 14 O -0.632079 15 O -0.661039 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2656 Y= 0.0032 Z= -1.9202 Tot= 3.7884 N-N= 3.375564962347D+02 E-N=-6.032209241649D+02 KE=-3.433766428673D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 126.024 0.042 80.384 -30.911 -0.010 56.430 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 -0.000000795 0.000004983 0.000003157 2 6 0.000002676 -0.000006851 0.000005954 3 6 0.000007937 0.000015049 -0.000010758 4 6 -0.000000421 -0.000022453 -0.000008387 5 6 0.000001944 0.000007750 0.000006454 6 6 -0.000002018 -0.000005329 0.000003412 7 1 0.000001524 -0.000004554 -0.000000379 8 1 -0.000008608 -0.000001375 -0.000004686 9 1 -0.000008794 0.000001245 -0.000004499 10 1 0.000001613 0.000004504 -0.000000282 11 6 -0.002633370 0.002822854 -0.002737783 12 6 -0.002658913 -0.002829832 -0.002760250 13 16 0.005202913 0.000012324 0.005499926 14 8 -0.000000116 0.000001038 0.000034176 15 8 0.000065150 -0.000000462 -0.000013841 16 1 0.000012428 -0.000007633 -0.000003103 17 1 0.000003186 -0.000007710 -0.000003161 18 1 0.000011447 0.000007901 -0.000002668 19 1 0.000002219 0.000008551 -0.000003282 ------------------------------------------------------------------- Cartesian Forces: Max 0.005499926 RMS 0.001340481 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003468004 RMS 0.000533722 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 --- -0.02450 0.00525 0.00597 0.00697 0.00824 Eigenvalues --- 0.00864 0.01058 0.01402 0.01495 0.01610 Eigenvalues --- 0.01735 0.01967 0.02024 0.02226 0.02304 Eigenvalues --- 0.02552 0.02864 0.03013 0.03198 0.03512 Eigenvalues --- 0.03579 0.04291 0.06531 0.07906 0.10229 Eigenvalues --- 0.10354 0.10916 0.11042 0.11054 0.11469 Eigenvalues --- 0.14753 0.14854 0.15954 0.22828 0.23459 Eigenvalues --- 0.25902 0.26182 0.26978 0.27099 0.27503 Eigenvalues --- 0.27976 0.30268 0.36616 0.38667 0.42344 Eigenvalues --- 0.49922 0.52533 0.57214 0.61304 0.64357 Eigenvalues --- 0.70757 Eigenvectors required to have negative eigenvalues: R13 R16 D21 D28 D18 1 0.51788 0.51782 0.30369 -0.30353 0.24368 D31 R21 R22 A29 A36 1 -0.24360 0.12652 0.12641 -0.10407 0.08339 RFO step: Lambda0=9.446181922D-04 Lambda=-2.28315309D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02031943 RMS(Int)= 0.00050620 Iteration 2 RMS(Cart)= 0.00044731 RMS(Int)= 0.00016670 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00016670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55661 0.00002 0.00000 0.00397 0.00400 2.56061 R2 2.74164 0.00004 0.00000 -0.00557 -0.00551 2.73613 R3 2.05902 0.00000 0.00000 -0.00010 -0.00010 2.05892 R4 2.76011 -0.00001 0.00000 -0.00663 -0.00666 2.75345 R5 2.05977 0.00000 0.00000 -0.00020 -0.00020 2.05958 R6 2.77112 0.00061 0.00000 -0.01357 -0.01375 2.75737 R7 2.58370 0.00033 0.00000 0.01425 0.01418 2.59788 R8 2.76015 -0.00001 0.00000 -0.00666 -0.00669 2.75346 R9 2.58359 0.00034 0.00000 0.01434 0.01428 2.59787 R10 2.55660 0.00002 0.00000 0.00398 0.00401 2.56061 R11 2.05977 0.00000 0.00000 -0.00020 -0.00020 2.05958 R12 2.05902 0.00000 0.00000 -0.00010 -0.00010 2.05893 R13 4.53534 0.00344 0.00000 -0.07689 -0.07703 4.45831 R14 2.05154 -0.00005 0.00000 0.00051 0.00065 2.05219 R15 2.04877 -0.00001 0.00000 -0.00009 -0.00009 2.04868 R16 4.53289 0.00347 0.00000 -0.07455 -0.07469 4.45820 R17 2.05160 -0.00005 0.00000 0.00046 0.00060 2.05220 R18 2.04880 -0.00001 0.00000 -0.00011 -0.00011 2.04869 R19 2.68840 0.00003 0.00000 0.00338 0.00338 2.69178 R20 2.69204 0.00007 0.00000 0.00295 0.00295 2.69498 R21 4.67880 0.00089 0.00000 0.00012 0.00026 4.67906 R22 4.67824 0.00089 0.00000 0.00062 0.00075 4.67900 A1 2.10573 0.00006 0.00000 -0.00101 -0.00101 2.10472 A2 2.12410 -0.00004 0.00000 -0.00143 -0.00143 2.12266 A3 2.05335 -0.00003 0.00000 0.00244 0.00244 2.05579 A4 2.12072 -0.00001 0.00000 -0.00189 -0.00197 2.11874 A5 2.12056 0.00000 0.00000 -0.00105 -0.00101 2.11954 A6 2.04181 0.00001 0.00000 0.00291 0.00295 2.04476 A7 2.05654 -0.00005 0.00000 0.00282 0.00289 2.05943 A8 2.11794 0.00000 0.00000 0.00097 0.00129 2.11923 A9 2.09565 0.00008 0.00000 -0.00581 -0.00627 2.08938 A10 2.05651 -0.00005 0.00000 0.00284 0.00291 2.05942 A11 2.09573 0.00008 0.00000 -0.00587 -0.00633 2.08940 A12 2.11791 0.00000 0.00000 0.00100 0.00131 2.11923 A13 2.12072 -0.00001 0.00000 -0.00189 -0.00198 2.11874 A14 2.04180 0.00001 0.00000 0.00292 0.00296 2.04476 A15 2.12056 0.00000 0.00000 -0.00106 -0.00102 2.11954 A16 2.10573 0.00006 0.00000 -0.00101 -0.00100 2.10472 A17 2.05335 -0.00003 0.00000 0.00244 0.00244 2.05579 A18 2.12410 -0.00004 0.00000 -0.00143 -0.00144 2.12266 A19 1.57848 0.00064 0.00000 0.01967 0.01986 1.59834 A20 2.17561 0.00009 0.00000 -0.00834 -0.00899 2.16662 A21 2.11992 0.00010 0.00000 -0.00548 -0.00548 2.11444 A22 1.99137 -0.00019 0.00000 -0.01678 -0.01688 1.97449 A23 1.94898 -0.00001 0.00000 0.00154 0.00117 1.95015 A24 1.57896 0.00063 0.00000 0.01924 0.01943 1.59839 A25 2.17546 0.00009 0.00000 -0.00824 -0.00887 2.16659 A26 2.11987 0.00009 0.00000 -0.00546 -0.00545 2.11442 A27 1.99068 -0.00018 0.00000 -0.01603 -0.01613 1.97455 A28 1.94897 -0.00001 0.00000 0.00154 0.00118 1.95015 A29 1.26493 -0.00076 0.00000 0.01755 0.01725 1.28218 A30 1.98584 0.00004 0.00000 -0.00544 -0.00534 1.98050 A31 1.85520 0.00020 0.00000 0.01897 0.01878 1.87397 A32 1.17437 -0.00041 0.00000 0.01547 0.01559 1.18996 A33 1.98540 0.00004 0.00000 -0.00487 -0.00477 1.98063 A34 1.85522 0.00020 0.00000 0.01894 0.01876 1.87398 A35 1.17452 -0.00042 0.00000 0.01531 0.01545 1.18997 A36 2.26305 -0.00004 0.00000 -0.02341 -0.02344 2.23961 A37 2.43317 -0.00015 0.00000 -0.00272 -0.00292 2.43025 A38 2.43285 -0.00015 0.00000 -0.00228 -0.00245 2.43039 A39 1.45799 0.00024 0.00000 0.01999 0.01995 1.47794 A40 1.45795 0.00025 0.00000 0.02003 0.01999 1.47794 A41 0.90185 -0.00006 0.00000 0.01289 0.01350 0.91535 D1 -0.02265 0.00006 0.00000 -0.00387 -0.00386 -0.02651 D2 3.13480 0.00006 0.00000 -0.00138 -0.00138 3.13342 D3 3.12352 0.00002 0.00000 -0.00333 -0.00333 3.12019 D4 -0.00221 0.00002 0.00000 -0.00084 -0.00084 -0.00306 D5 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00002 D6 -3.13723 -0.00004 0.00000 0.00057 0.00057 -3.13666 D7 3.13717 0.00004 0.00000 -0.00048 -0.00049 3.13669 D8 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D9 0.02210 -0.00006 0.00000 0.00371 0.00371 0.02582 D10 2.99085 0.00013 0.00000 -0.01013 -0.01013 2.98072 D11 -3.13467 -0.00006 0.00000 0.00130 0.00130 -3.13336 D12 -0.16592 0.00013 0.00000 -0.01253 -0.01255 -0.17846 D13 -0.00011 0.00000 0.00000 0.00015 0.00015 0.00004 D14 2.97107 0.00018 0.00000 -0.01293 -0.01281 2.95826 D15 -2.97116 -0.00018 0.00000 0.01312 0.01300 -2.95816 D16 0.00002 0.00000 0.00000 0.00004 0.00004 0.00006 D17 -2.15218 -0.00025 0.00000 -0.01068 -0.01067 -2.16286 D18 2.74317 0.00069 0.00000 -0.06724 -0.06709 2.67608 D19 -0.07741 0.00000 0.00000 -0.01864 -0.01866 -0.09606 D20 0.81275 -0.00007 0.00000 -0.02396 -0.02385 0.78890 D21 -0.57509 0.00088 0.00000 -0.08052 -0.08026 -0.65535 D22 2.88752 0.00018 0.00000 -0.03192 -0.03183 2.85569 D23 -0.02195 0.00006 0.00000 -0.00392 -0.00393 -0.02588 D24 3.13482 0.00006 0.00000 -0.00151 -0.00152 3.13331 D25 -2.99084 -0.00013 0.00000 0.01003 0.01004 -2.98080 D26 0.16593 -0.00013 0.00000 0.01245 0.01246 0.17839 D27 -0.81220 0.00006 0.00000 0.02336 0.02325 -0.78895 D28 0.57427 -0.00087 0.00000 0.08124 0.08098 0.65525 D29 -2.88750 -0.00019 0.00000 0.03195 0.03186 -2.85564 D30 2.15287 0.00025 0.00000 0.00996 0.00996 2.16282 D31 -2.74385 -0.00069 0.00000 0.06785 0.06769 -2.67616 D32 0.07757 0.00000 0.00000 0.01855 0.01856 0.09613 D33 0.02263 -0.00006 0.00000 0.00388 0.00388 0.02652 D34 -3.12354 -0.00002 0.00000 0.00335 0.00335 -3.12019 D35 -3.13482 -0.00006 0.00000 0.00139 0.00140 -3.13342 D36 0.00220 -0.00002 0.00000 0.00086 0.00086 0.00306 D37 0.89294 -0.00048 0.00000 -0.01565 -0.01569 0.87725 D38 -1.00621 -0.00025 0.00000 -0.01753 -0.01752 -1.02372 D39 2.67968 -0.00050 0.00000 0.00381 0.00399 2.68367 D40 1.36109 -0.00051 0.00000 -0.01611 -0.01625 1.34484 D41 3.07661 -0.00008 0.00000 -0.01649 -0.01662 3.05999 D42 1.17746 0.00015 0.00000 -0.01838 -0.01845 1.15901 D43 -1.41983 -0.00010 0.00000 0.00297 0.00305 -1.41679 D44 -2.73842 -0.00011 0.00000 -0.01695 -0.01719 -2.75561 D45 -0.89294 0.00048 0.00000 0.01566 0.01570 -0.87724 D46 1.00678 0.00025 0.00000 0.01680 0.01679 1.02357 D47 -2.67965 0.00049 0.00000 -0.00383 -0.00400 -2.68365 D48 -1.36097 0.00051 0.00000 0.01599 0.01615 -1.34482 D49 -3.07660 0.00008 0.00000 0.01647 0.01659 -3.06000 D50 -1.17688 -0.00015 0.00000 0.01761 0.01769 -1.15919 D51 1.41988 0.00010 0.00000 -0.00302 -0.00311 1.41678 D52 2.73856 0.00011 0.00000 0.01680 0.01704 2.75560 Item Value Threshold Converged? Maximum Force 0.003468 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 0.095621 0.001800 NO RMS Displacement 0.020330 0.001200 NO Predicted change in Energy= 3.744929D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.849198 -0.724927 0.447910 2 6 0 -1.799112 -1.413757 -0.060919 3 6 0 -0.655948 -0.728918 -0.650166 4 6 0 -0.656292 0.730218 -0.648705 5 6 0 -1.799763 1.413323 -0.058032 6 6 0 -2.849526 0.722970 0.449396 7 1 0 -3.714629 -1.233502 0.871547 8 1 0 -1.780999 -2.503488 -0.062241 9 1 0 -1.782149 2.503062 -0.057119 10 1 0 -3.715183 1.230280 0.874088 11 6 0 0.486627 1.412245 -0.992893 12 6 0 0.487336 -1.409690 -0.995656 13 16 0 1.812904 0.000241 0.353670 14 8 0 1.428328 -0.001069 1.725199 15 8 0 3.128971 0.001105 -0.195691 16 1 0 1.173443 1.096287 -1.772503 17 1 0 0.605834 2.463088 -0.754521 18 1 0 1.173977 -1.091850 -1.774658 19 1 0 0.607016 -2.460966 -0.759420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355018 0.000000 3 C 2.452780 1.457065 0.000000 4 C 2.851114 2.499632 1.459137 0.000000 5 C 2.435037 2.827082 2.499626 1.457071 0.000000 6 C 1.447898 2.435035 2.851105 2.452786 1.355017 7 H 1.089536 2.138034 3.453367 3.939644 3.396544 8 H 2.136487 1.089882 2.181855 3.473580 3.916858 9 H 3.437086 3.916857 3.473576 2.181858 1.089882 10 H 2.180458 3.396543 3.939635 3.453372 2.138033 11 C 4.215584 3.752261 2.451024 1.374732 2.470131 12 C 3.699356 2.470140 1.374741 2.451013 3.752248 13 S 4.719104 3.901017 2.763077 2.763069 3.900983 14 O 4.522462 3.949971 3.242889 3.242814 3.949809 15 O 6.056389 5.128937 3.881378 3.881371 5.128911 16 H 4.942540 4.250403 2.817390 2.178269 3.446720 17 H 4.852476 4.614627 3.433932 2.146392 2.715512 18 H 4.610898 3.446706 2.178263 2.817372 4.250392 19 H 4.051776 2.715511 2.146394 3.433928 4.614613 6 7 8 9 10 6 C 0.000000 7 H 2.180458 0.000000 8 H 3.437085 2.494744 0.000000 9 H 2.136487 4.307993 5.006552 0.000000 10 H 1.089536 2.463784 4.307993 2.494743 0.000000 11 C 3.699353 5.303458 4.619654 2.685684 4.601515 12 C 4.215574 4.601521 2.685703 4.619636 5.303447 13 S 4.719084 5.687173 4.399748 4.399690 5.687142 14 O 4.522382 5.357015 4.444865 4.444603 5.356894 15 O 6.056373 7.035489 5.513493 5.513447 7.035463 16 H 4.610909 6.025958 4.961059 3.695549 5.560672 17 H 4.051782 5.913990 5.553657 2.488058 4.779474 18 H 4.942526 5.560660 3.695535 4.961049 6.025947 19 H 4.852460 4.779471 2.488069 5.553639 5.913971 11 12 13 14 15 11 C 0.000000 12 C 2.821937 0.000000 13 S 2.359237 2.359177 0.000000 14 O 3.205040 3.205111 1.424428 0.000000 15 O 3.099811 3.099762 1.426124 2.565543 0.000000 16 H 1.085973 2.711855 2.476054 3.674654 2.740411 17 H 1.084114 3.882087 2.958162 3.591320 3.569296 18 H 2.711844 1.085976 2.476019 3.674711 2.740381 19 H 3.882109 1.084118 2.958154 3.591515 3.569291 16 17 18 19 16 H 0.000000 17 H 1.796278 0.000000 18 H 2.188138 3.741798 0.000000 19 H 3.741822 4.924057 1.796283 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.853536 -0.723909 0.444714 2 6 0 -1.801719 -1.413544 -0.059427 3 6 0 -0.656174 -0.729621 -0.645103 4 6 0 -0.656153 0.729516 -0.645202 5 6 0 -1.801664 1.413537 -0.059562 6 6 0 -2.853502 0.723989 0.444652 7 1 0 -3.720682 -1.231815 0.865637 8 1 0 -1.783878 -2.503280 -0.059518 9 1 0 -1.783777 2.503272 -0.059747 10 1 0 -3.720621 1.231969 0.865545 11 6 0 0.488224 1.410889 -0.985818 12 6 0 0.488228 -1.411047 -0.985565 13 16 0 1.809071 -0.000006 0.367229 14 8 0 1.419341 0.000247 1.737304 15 8 0 3.127194 -0.000057 -0.177180 16 1 0 1.177887 1.093927 -1.762503 17 1 0 0.606801 2.461957 -0.748122 18 1 0 1.177874 -1.094211 -1.762319 19 1 0 0.606753 -2.462100 -0.747758 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115326 0.7016574 0.6547724 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 337.8140066497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\cheletropic\cheletropic-ts1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000591 0.000087 0.000081 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.398377703249E-02 A.U. after 17 cycles NFock= 16 Conv=0.43D-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 -0.000224688 0.000475668 0.000093603 2 6 0.000413491 0.000013432 -0.000354572 3 6 -0.001199177 0.000923964 0.000516781 4 6 -0.001207377 -0.000925709 0.000515825 5 6 0.000414513 -0.000012893 -0.000356597 6 6 -0.000224940 -0.000476006 0.000092946 7 1 0.000011744 0.000006469 0.000007455 8 1 0.000005104 0.000008352 0.000007056 9 1 0.000005018 -0.000008305 0.000007061 10 1 0.000011848 -0.000006500 0.000007478 11 6 0.001765612 0.000101999 0.000476460 12 6 0.001755690 -0.000104617 0.000470596 13 16 -0.001062846 0.000004208 -0.000799763 14 8 0.000079570 -0.000001860 -0.000142987 15 8 -0.000140973 -0.000000966 0.000017821 16 1 -0.000155457 0.000058574 -0.000243164 17 1 -0.000047804 0.000036553 -0.000038163 18 1 -0.000153614 -0.000058523 -0.000241742 19 1 -0.000045714 -0.000033838 -0.000036092 ------------------------------------------------------------------- Cartesian Forces: Max 0.001765612 RMS 0.000512568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001130431 RMS 0.000211957 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 --- -0.03327 0.00525 0.00597 0.00699 0.00823 Eigenvalues --- 0.00864 0.01058 0.01401 0.01594 0.01609 Eigenvalues --- 0.01735 0.01967 0.02039 0.02226 0.02304 Eigenvalues --- 0.02551 0.02864 0.03013 0.03192 0.03511 Eigenvalues --- 0.03598 0.04331 0.06525 0.07895 0.10216 Eigenvalues --- 0.10354 0.10916 0.11042 0.11053 0.11465 Eigenvalues --- 0.14753 0.14853 0.15951 0.22821 0.23452 Eigenvalues --- 0.25900 0.26182 0.26972 0.27097 0.27502 Eigenvalues --- 0.27976 0.30256 0.36512 0.38666 0.42342 Eigenvalues --- 0.49922 0.52529 0.57211 0.61186 0.64356 Eigenvalues --- 0.70752 Eigenvectors required to have negative eigenvalues: R13 R16 D28 D21 D31 1 -0.52270 -0.52211 0.29993 -0.29982 0.24698 D18 R21 R22 A29 R7 1 -0.24687 -0.11467 -0.11450 0.10691 0.08560 RFO step: Lambda0=6.114043375D-05 Lambda=-1.78898995D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00388000 RMS(Int)= 0.00001675 Iteration 2 RMS(Cart)= 0.00001726 RMS(Int)= 0.00000618 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 0.00024 0.00000 -0.00026 -0.00026 2.56035 R2 2.73613 -0.00040 0.00000 0.00022 0.00022 2.73635 R3 2.05892 -0.00001 0.00000 0.00000 0.00000 2.05892 R4 2.75345 -0.00031 0.00000 0.00056 0.00056 2.75402 R5 2.05958 -0.00001 0.00000 0.00003 0.00003 2.05960 R6 2.75737 -0.00056 0.00000 0.00161 0.00160 2.75897 R7 2.59788 0.00113 0.00000 -0.00109 -0.00110 2.59679 R8 2.75346 -0.00031 0.00000 0.00055 0.00055 2.75402 R9 2.59787 0.00113 0.00000 -0.00108 -0.00109 2.59678 R10 2.56061 0.00024 0.00000 -0.00026 -0.00026 2.56035 R11 2.05958 -0.00001 0.00000 0.00003 0.00003 2.05960 R12 2.05893 -0.00001 0.00000 0.00000 0.00000 2.05892 R13 4.45831 -0.00069 0.00000 0.01969 0.01969 4.47801 R14 2.05219 0.00003 0.00000 -0.00019 -0.00018 2.05201 R15 2.04868 0.00002 0.00000 -0.00023 -0.00023 2.04845 R16 4.45820 -0.00069 0.00000 0.01972 0.01972 4.47792 R17 2.05220 0.00003 0.00000 -0.00019 -0.00019 2.05201 R18 2.04869 0.00002 0.00000 -0.00024 -0.00024 2.04845 R19 2.69178 -0.00016 0.00000 -0.00111 -0.00111 2.69067 R20 2.69498 -0.00014 0.00000 -0.00091 -0.00091 2.69408 R21 4.67906 -0.00004 0.00000 0.00750 0.00751 4.68657 R22 4.67900 -0.00004 0.00000 0.00756 0.00756 4.68655 A1 2.10472 -0.00008 0.00000 0.00005 0.00005 2.10477 A2 2.12266 0.00004 0.00000 0.00009 0.00009 2.12275 A3 2.05579 0.00004 0.00000 -0.00014 -0.00014 2.05565 A4 2.11874 0.00001 0.00000 0.00037 0.00037 2.11911 A5 2.11954 0.00000 0.00000 -0.00007 -0.00007 2.11948 A6 2.04476 -0.00001 0.00000 -0.00029 -0.00029 2.04447 A7 2.05943 0.00007 0.00000 -0.00041 -0.00041 2.05902 A8 2.11923 -0.00002 0.00000 -0.00086 -0.00085 2.11838 A9 2.08938 -0.00005 0.00000 0.00212 0.00210 2.09148 A10 2.05942 0.00007 0.00000 -0.00040 -0.00040 2.05902 A11 2.08940 -0.00006 0.00000 0.00209 0.00208 2.09148 A12 2.11923 -0.00002 0.00000 -0.00085 -0.00085 2.11838 A13 2.11874 0.00001 0.00000 0.00037 0.00037 2.11911 A14 2.04476 -0.00001 0.00000 -0.00029 -0.00029 2.04447 A15 2.11954 0.00000 0.00000 -0.00007 -0.00007 2.11948 A16 2.10472 -0.00008 0.00000 0.00005 0.00005 2.10477 A17 2.05579 0.00004 0.00000 -0.00014 -0.00014 2.05565 A18 2.12266 0.00004 0.00000 0.00009 0.00009 2.12275 A19 1.59834 -0.00016 0.00000 -0.00470 -0.00470 1.59365 A20 2.16662 -0.00017 0.00000 0.00035 0.00033 2.16696 A21 2.11444 -0.00002 0.00000 0.00091 0.00091 2.11535 A22 1.97449 0.00013 0.00000 0.00410 0.00409 1.97858 A23 1.95015 0.00010 0.00000 0.00088 0.00087 1.95102 A24 1.59839 -0.00016 0.00000 -0.00473 -0.00473 1.59366 A25 2.16659 -0.00017 0.00000 0.00038 0.00036 2.16695 A26 2.11442 -0.00002 0.00000 0.00092 0.00093 2.11535 A27 1.97455 0.00013 0.00000 0.00401 0.00400 1.97855 A28 1.95015 0.00010 0.00000 0.00088 0.00087 1.95102 A29 1.28218 0.00032 0.00000 -0.00379 -0.00380 1.27838 A30 1.98050 0.00001 0.00000 0.00257 0.00257 1.98308 A31 1.87397 -0.00011 0.00000 -0.00573 -0.00574 1.86823 A32 1.18996 0.00015 0.00000 -0.00399 -0.00398 1.18597 A33 1.98063 0.00001 0.00000 0.00239 0.00240 1.98303 A34 1.87398 -0.00011 0.00000 -0.00574 -0.00575 1.86823 A35 1.18997 0.00015 0.00000 -0.00400 -0.00399 1.18598 A36 2.23961 0.00002 0.00000 0.00546 0.00546 2.24507 A37 2.43025 0.00004 0.00000 0.00148 0.00147 2.43172 A38 2.43039 0.00004 0.00000 0.00128 0.00128 2.43168 A39 1.47794 -0.00008 0.00000 -0.00543 -0.00544 1.47250 A40 1.47794 -0.00008 0.00000 -0.00544 -0.00545 1.47250 A41 0.91535 0.00002 0.00000 -0.00349 -0.00347 0.91188 D1 -0.02651 0.00000 0.00000 0.00056 0.00056 -0.02595 D2 3.13342 -0.00001 0.00000 0.00006 0.00006 3.13348 D3 3.12019 0.00001 0.00000 0.00054 0.00054 3.12074 D4 -0.00306 0.00000 0.00000 0.00004 0.00004 -0.00302 D5 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D6 -3.13666 0.00001 0.00000 -0.00003 -0.00003 -3.13669 D7 3.13669 -0.00001 0.00000 0.00000 0.00000 3.13669 D8 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D9 0.02582 0.00000 0.00000 -0.00052 -0.00052 0.02530 D10 2.98072 -0.00001 0.00000 0.00489 0.00489 2.98560 D11 -3.13336 0.00001 0.00000 -0.00003 -0.00003 -3.13339 D12 -0.17846 -0.00001 0.00000 0.00537 0.00537 -0.17309 D13 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D14 2.95826 -0.00001 0.00000 0.00492 0.00493 2.96319 D15 -2.95816 0.00001 0.00000 -0.00504 -0.00505 -2.96320 D16 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D17 -2.16286 -0.00003 0.00000 -0.00008 -0.00008 -2.16293 D18 2.67608 -0.00029 0.00000 0.00948 0.00948 2.68555 D19 -0.09606 0.00000 0.00000 0.00183 0.00183 -0.09423 D20 0.78890 -0.00004 0.00000 0.00515 0.00516 0.79406 D21 -0.65535 -0.00029 0.00000 0.01470 0.01471 -0.64064 D22 2.85569 0.00000 0.00000 0.00706 0.00706 2.86275 D23 -0.02588 0.00000 0.00000 0.00059 0.00059 -0.02529 D24 3.13331 -0.00001 0.00000 0.00010 0.00010 3.13340 D25 -2.98080 0.00001 0.00000 -0.00480 -0.00480 -2.98560 D26 0.17839 0.00001 0.00000 -0.00529 -0.00529 0.17310 D27 -0.78895 0.00004 0.00000 -0.00507 -0.00508 -0.79403 D28 0.65525 0.00029 0.00000 -0.01463 -0.01463 0.64062 D29 -2.85564 0.00000 0.00000 -0.00711 -0.00711 -2.86275 D30 2.16282 0.00003 0.00000 0.00014 0.00014 2.16296 D31 -2.67616 0.00029 0.00000 -0.00941 -0.00941 -2.68558 D32 0.09613 0.00000 0.00000 -0.00189 -0.00189 0.09424 D33 0.02652 0.00000 0.00000 -0.00056 -0.00056 0.02595 D34 -3.12019 -0.00001 0.00000 -0.00055 -0.00055 -3.12074 D35 -3.13342 0.00001 0.00000 -0.00006 -0.00005 -3.13348 D36 0.00306 0.00000 0.00000 -0.00004 -0.00004 0.00302 D37 0.87725 0.00014 0.00000 0.00295 0.00295 0.88020 D38 -1.02372 0.00002 0.00000 0.00209 0.00209 -1.02163 D39 2.68367 0.00012 0.00000 -0.00283 -0.00282 2.68085 D40 1.34484 0.00009 0.00000 0.00233 0.00232 1.34717 D41 3.05999 0.00007 0.00000 0.00281 0.00280 3.06279 D42 1.15901 -0.00005 0.00000 0.00195 0.00194 1.16095 D43 -1.41679 0.00005 0.00000 -0.00298 -0.00297 -1.41975 D44 -2.75561 0.00002 0.00000 0.00218 0.00217 -2.75343 D45 -0.87724 -0.00014 0.00000 -0.00297 -0.00296 -0.88020 D46 1.02357 -0.00002 0.00000 -0.00188 -0.00188 1.02169 D47 -2.68365 -0.00012 0.00000 0.00281 0.00279 -2.68086 D48 -1.34482 -0.00009 0.00000 -0.00235 -0.00234 -1.34716 D49 -3.06000 -0.00007 0.00000 -0.00279 -0.00278 -3.06278 D50 -1.15919 0.00005 0.00000 -0.00171 -0.00170 -1.16089 D51 1.41678 -0.00005 0.00000 0.00298 0.00297 1.41975 D52 2.75560 -0.00002 0.00000 -0.00217 -0.00216 2.75344 Item Value Threshold Converged? Maximum Force 0.001130 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.018406 0.001800 NO RMS Displacement 0.003881 0.001200 NO Predicted change in Energy= 2.168065D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.848484 -0.724975 0.448399 2 6 0 -1.798532 -1.413788 -0.060359 3 6 0 -0.654588 -0.729326 -0.649267 4 6 0 -0.654949 0.730658 -0.647813 5 6 0 -1.799235 1.413381 -0.057553 6 6 0 -2.848845 0.723037 0.449835 7 1 0 -3.713965 -1.233422 0.872085 8 1 0 -1.780533 -2.503534 -0.061635 9 1 0 -1.781780 2.503135 -0.056668 10 1 0 -3.714579 1.230211 0.874527 11 6 0 0.484597 1.414891 -0.996482 12 6 0 0.485297 -1.412300 -0.999303 13 16 0 1.814854 0.000228 0.361615 14 8 0 1.430015 -0.001298 1.732459 15 8 0 3.127632 0.001096 -0.194331 16 1 0 1.175593 1.094199 -1.770309 17 1 0 0.600902 2.467304 -0.764242 18 1 0 1.176115 -1.089731 -1.772510 19 1 0 0.602124 -2.465116 -0.769160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354880 0.000000 3 C 2.453175 1.457363 0.000000 4 C 2.851692 2.500307 1.459984 0.000000 5 C 2.435052 2.827170 2.500306 1.457364 0.000000 6 C 1.448014 2.435052 2.851692 2.453176 1.354879 7 H 1.089534 2.137959 3.453753 3.940213 3.396466 8 H 2.136334 1.089895 2.181943 3.474268 3.916961 9 H 3.437099 3.916961 3.474268 2.181944 1.089895 10 H 2.180472 3.396466 3.940213 3.453753 2.137959 11 C 4.216176 3.753722 2.452747 1.374158 2.469307 12 C 3.698967 2.469310 1.374160 2.452748 3.753725 13 S 4.720188 3.903083 2.766275 2.766297 3.903119 14 O 4.525271 3.953839 3.247802 3.247850 3.953924 15 O 6.054275 5.127078 3.878875 3.878894 5.127112 16 H 4.942192 4.249629 2.816300 2.177852 3.447464 17 H 4.853804 4.616883 3.436265 2.146312 2.714926 18 H 4.611169 3.447462 2.177852 2.816301 4.249630 19 H 4.051819 2.714928 2.146315 3.436267 4.616887 6 7 8 9 10 6 C 0.000000 7 H 2.180472 0.000000 8 H 3.437099 2.494629 0.000000 9 H 2.136334 4.307874 5.006672 0.000000 10 H 1.089534 2.463634 4.307874 2.494629 0.000000 11 C 3.698964 5.304057 4.621559 2.684025 4.600855 12 C 4.216179 4.600857 2.684027 4.621561 5.304061 13 S 4.720204 5.687733 4.401679 4.401736 5.687756 14 O 4.525310 5.359002 4.448323 4.448459 5.359059 15 O 6.054290 7.033400 5.511884 5.511940 7.033423 16 H 4.611171 6.025599 4.960034 3.696988 5.561244 17 H 4.051815 5.915320 5.556449 2.485783 4.779052 18 H 4.942191 5.561242 3.696985 4.960035 6.025597 19 H 4.853809 4.779056 2.485784 5.556453 5.915325 11 12 13 14 15 11 C 0.000000 12 C 2.827192 0.000000 13 S 2.369659 2.369611 0.000000 14 O 3.216602 3.216511 1.423839 0.000000 15 O 3.102885 3.102838 1.425645 2.567962 0.000000 16 H 1.085876 2.711733 2.480025 3.678889 2.736610 17 H 1.083991 3.888437 2.971144 3.607623 3.576499 18 H 2.711743 1.085877 2.480018 3.678854 2.736599 19 H 3.888437 1.083991 2.971076 3.607480 3.576426 16 17 18 19 16 H 0.000000 17 H 1.796624 0.000000 18 H 2.183932 3.741654 0.000000 19 H 3.741643 4.932423 1.796625 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.852687 -0.724052 0.446741 2 6 0 -1.801604 -1.413589 -0.058692 3 6 0 -0.656007 -0.729949 -0.645334 4 6 0 -0.656030 0.730035 -0.645264 5 6 0 -1.801655 1.413581 -0.058564 6 6 0 -2.852714 0.723961 0.446805 7 1 0 -3.719361 -1.231897 0.868705 8 1 0 -1.783857 -2.503339 -0.058890 9 1 0 -1.783948 2.503332 -0.058666 10 1 0 -3.719407 1.231737 0.868813 11 6 0 0.484559 1.413674 -0.991679 12 6 0 0.484606 -1.413518 -0.991822 13 16 0 1.811026 -0.000009 0.371137 14 8 0 1.422700 -0.000147 1.740998 15 8 0 3.125214 0.000029 -0.181468 16 1 0 1.177447 1.092090 -1.763441 17 1 0 0.600518 2.466280 -0.760141 18 1 0 1.177464 -1.091841 -1.763574 19 1 0 0.600601 -2.466143 -0.760387 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0040264 0.7010253 0.6546287 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 337.6928589795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\cheletropic\cheletropic-ts1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000070 -0.000315 -0.000006 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400110415148E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-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 0.000034398 -0.000076129 -0.000012953 2 6 -0.000067950 -0.000006757 0.000057270 3 6 0.000182958 -0.000150936 -0.000077516 4 6 0.000182371 0.000150533 -0.000076749 5 6 -0.000067946 0.000006633 0.000057401 6 6 0.000034287 0.000076176 -0.000012818 7 1 -0.000002101 -0.000000841 -0.000001120 8 1 -0.000000671 -0.000001254 -0.000001321 9 1 -0.000000668 0.000001251 -0.000001303 10 1 -0.000002094 0.000000836 -0.000001125 11 6 -0.000299839 0.000010255 -0.000103966 12 6 -0.000300518 -0.000009858 -0.000104135 13 16 0.000209516 -0.000000491 0.000142400 14 8 -0.000019479 0.000000527 0.000020821 15 8 0.000027977 0.000000268 0.000002025 16 1 0.000033762 -0.000013322 0.000047641 17 1 0.000011338 -0.000007532 0.000008926 18 1 0.000033548 0.000013162 0.000047721 19 1 0.000011113 0.000007478 0.000008799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300518 RMS 0.000086836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164526 RMS 0.000035323 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 --- -0.04076 0.00525 0.00597 0.00702 0.00830 Eigenvalues --- 0.00864 0.01058 0.01401 0.01586 0.01609 Eigenvalues --- 0.01740 0.01967 0.02113 0.02226 0.02305 Eigenvalues --- 0.02551 0.02864 0.03020 0.03205 0.03511 Eigenvalues --- 0.03614 0.04364 0.06527 0.07899 0.10248 Eigenvalues --- 0.10354 0.10916 0.11042 0.11053 0.11467 Eigenvalues --- 0.14753 0.14854 0.15953 0.22823 0.23454 Eigenvalues --- 0.25900 0.26182 0.26973 0.27098 0.27502 Eigenvalues --- 0.27976 0.30255 0.36500 0.38667 0.42341 Eigenvalues --- 0.49921 0.52527 0.57212 0.61165 0.64356 Eigenvalues --- 0.70752 Eigenvectors required to have negative eigenvalues: R13 R16 D21 D28 D18 1 -0.52577 -0.52568 -0.29723 0.29718 -0.24559 D31 R22 R21 A29 R7 1 0.24554 -0.11101 -0.11099 0.10974 0.09209 RFO step: Lambda0=1.756351990D-06 Lambda=-5.30775740D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062625 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56035 -0.00004 0.00000 0.00006 0.00006 2.56041 R2 2.73635 0.00007 0.00000 -0.00006 -0.00006 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75402 0.00005 0.00000 -0.00011 -0.00011 2.75391 R5 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R6 2.75897 0.00010 0.00000 -0.00026 -0.00026 2.75871 R7 2.59679 -0.00016 0.00000 0.00024 0.00024 2.59702 R8 2.75402 0.00005 0.00000 -0.00011 -0.00011 2.75391 R9 2.59678 -0.00016 0.00000 0.00024 0.00024 2.59702 R10 2.56035 -0.00004 0.00000 0.00006 0.00006 2.56041 R11 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 4.47801 0.00014 0.00000 -0.00307 -0.00307 4.47493 R14 2.05201 0.00000 0.00000 0.00003 0.00003 2.05203 R15 2.04845 0.00000 0.00000 0.00003 0.00003 2.04847 R16 4.47792 0.00014 0.00000 -0.00299 -0.00299 4.47493 R17 2.05201 0.00000 0.00000 0.00002 0.00002 2.05203 R18 2.04845 0.00000 0.00000 0.00002 0.00002 2.04847 R19 2.69067 0.00003 0.00000 0.00017 0.00017 2.69084 R20 2.69408 0.00002 0.00000 0.00013 0.00013 2.69421 R21 4.68657 0.00000 0.00000 -0.00128 -0.00128 4.68529 R22 4.68655 0.00000 0.00000 -0.00127 -0.00127 4.68529 A1 2.10477 0.00001 0.00000 -0.00001 -0.00001 2.10477 A2 2.12275 -0.00001 0.00000 -0.00002 -0.00002 2.12273 A3 2.05565 -0.00001 0.00000 0.00003 0.00003 2.05568 A4 2.11911 0.00000 0.00000 -0.00007 -0.00007 2.11904 A5 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A6 2.04447 0.00000 0.00000 0.00005 0.00005 2.04452 A7 2.05902 -0.00001 0.00000 0.00007 0.00007 2.05909 A8 2.11838 0.00000 0.00000 0.00013 0.00013 2.11851 A9 2.09148 0.00001 0.00000 -0.00032 -0.00032 2.09116 A10 2.05902 -0.00001 0.00000 0.00007 0.00007 2.05909 A11 2.09148 0.00001 0.00000 -0.00032 -0.00032 2.09116 A12 2.11838 0.00000 0.00000 0.00013 0.00013 2.11851 A13 2.11911 0.00000 0.00000 -0.00007 -0.00007 2.11904 A14 2.04447 0.00000 0.00000 0.00006 0.00006 2.04452 A15 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A16 2.10477 0.00001 0.00000 -0.00001 -0.00001 2.10477 A17 2.05565 -0.00001 0.00000 0.00003 0.00003 2.05568 A18 2.12275 -0.00001 0.00000 -0.00002 -0.00002 2.12273 A19 1.59365 0.00003 0.00000 0.00074 0.00074 1.59438 A20 2.16696 0.00003 0.00000 -0.00006 -0.00006 2.16690 A21 2.11535 0.00000 0.00000 -0.00014 -0.00014 2.11521 A22 1.97858 -0.00002 0.00000 -0.00067 -0.00067 1.97791 A23 1.95102 -0.00002 0.00000 -0.00010 -0.00010 1.95092 A24 1.59366 0.00003 0.00000 0.00072 0.00072 1.59438 A25 2.16695 0.00003 0.00000 -0.00005 -0.00005 2.16689 A26 2.11535 0.00000 0.00000 -0.00014 -0.00014 2.11521 A27 1.97855 -0.00002 0.00000 -0.00064 -0.00064 1.97791 A28 1.95102 -0.00002 0.00000 -0.00010 -0.00010 1.95092 A29 1.27838 -0.00005 0.00000 0.00060 0.00060 1.27898 A30 1.98308 -0.00001 0.00000 -0.00066 -0.00066 1.98241 A31 1.86823 0.00002 0.00000 0.00116 0.00115 1.86939 A32 1.18597 -0.00002 0.00000 0.00062 0.00063 1.18660 A33 1.98303 -0.00001 0.00000 -0.00061 -0.00061 1.98242 A34 1.86823 0.00002 0.00000 0.00116 0.00116 1.86939 A35 1.18598 -0.00002 0.00000 0.00062 0.00062 1.18660 A36 2.24507 0.00000 0.00000 -0.00085 -0.00085 2.24422 A37 2.43172 -0.00001 0.00000 -0.00048 -0.00048 2.43124 A38 2.43168 -0.00001 0.00000 -0.00043 -0.00043 2.43125 A39 1.47250 0.00002 0.00000 0.00114 0.00114 1.47364 A40 1.47250 0.00002 0.00000 0.00115 0.00115 1.47364 A41 0.91188 0.00000 0.00000 0.00054 0.00054 0.91241 D1 -0.02595 0.00000 0.00000 -0.00005 -0.00005 -0.02600 D2 3.13348 0.00000 0.00000 0.00001 0.00001 3.13348 D3 3.12074 0.00000 0.00000 -0.00006 -0.00006 3.12068 D4 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 D7 3.13669 0.00000 0.00000 0.00001 0.00001 3.13669 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.02530 0.00000 0.00000 0.00004 0.00004 0.02534 D10 2.98560 0.00000 0.00000 -0.00074 -0.00074 2.98486 D11 -3.13339 0.00000 0.00000 -0.00001 -0.00001 -3.13340 D12 -0.17309 0.00000 0.00000 -0.00079 -0.00079 -0.17389 D13 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D14 2.96319 0.00000 0.00000 -0.00072 -0.00072 2.96247 D15 -2.96320 0.00000 0.00000 0.00073 0.00073 -2.96247 D16 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D17 -2.16293 0.00000 0.00000 -0.00005 -0.00005 -2.16298 D18 2.68555 0.00006 0.00000 -0.00143 -0.00143 2.68412 D19 -0.09423 0.00000 0.00000 -0.00038 -0.00038 -0.09461 D20 0.79406 0.00000 0.00000 -0.00081 -0.00081 0.79325 D21 -0.64064 0.00006 0.00000 -0.00219 -0.00219 -0.64283 D22 2.86275 0.00000 0.00000 -0.00114 -0.00114 2.86162 D23 -0.02529 0.00000 0.00000 -0.00005 -0.00005 -0.02534 D24 3.13340 0.00000 0.00000 0.00000 0.00000 3.13340 D25 -2.98560 0.00000 0.00000 0.00073 0.00073 -2.98486 D26 0.17310 0.00000 0.00000 0.00079 0.00079 0.17388 D27 -0.79403 0.00000 0.00000 0.00079 0.00079 -0.79324 D28 0.64062 -0.00006 0.00000 0.00221 0.00221 0.64283 D29 -2.86275 0.00000 0.00000 0.00114 0.00114 -2.86162 D30 2.16296 0.00000 0.00000 0.00002 0.00002 2.16298 D31 -2.68558 -0.00006 0.00000 0.00145 0.00145 -2.68413 D32 0.09424 0.00000 0.00000 0.00038 0.00038 0.09461 D33 0.02595 0.00000 0.00000 0.00005 0.00005 0.02600 D34 -3.12074 0.00000 0.00000 0.00006 0.00006 -3.12068 D35 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 0.88020 -0.00003 0.00000 -0.00046 -0.00046 0.87974 D38 -1.02163 0.00000 0.00000 -0.00011 -0.00011 -1.02174 D39 2.68085 -0.00002 0.00000 0.00066 0.00066 2.68151 D40 1.34717 -0.00002 0.00000 -0.00036 -0.00036 1.34681 D41 3.06279 -0.00001 0.00000 -0.00044 -0.00044 3.06235 D42 1.16095 0.00001 0.00000 -0.00009 -0.00009 1.16086 D43 -1.41975 -0.00001 0.00000 0.00068 0.00068 -1.41907 D44 -2.75343 0.00000 0.00000 -0.00034 -0.00034 -2.75378 D45 -0.88020 0.00002 0.00000 0.00046 0.00046 -0.87974 D46 1.02169 0.00000 0.00000 0.00004 0.00004 1.02173 D47 -2.68086 0.00002 0.00000 -0.00065 -0.00065 -2.68151 D48 -1.34716 0.00002 0.00000 0.00036 0.00036 -1.34681 D49 -3.06278 0.00001 0.00000 0.00044 0.00044 -3.06235 D50 -1.16089 -0.00001 0.00000 0.00002 0.00002 -1.16087 D51 1.41975 0.00001 0.00000 -0.00067 -0.00067 1.41907 D52 2.75344 0.00000 0.00000 0.00034 0.00034 2.75377 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.002826 0.001800 NO RMS Displacement 0.000626 0.001200 YES Predicted change in Energy= 6.128253D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.848591 -0.724964 0.448364 2 6 0 -1.798631 -1.413788 -0.060446 3 6 0 -0.654817 -0.729265 -0.649394 4 6 0 -0.655170 0.730580 -0.647933 5 6 0 -1.799315 1.413370 -0.057617 6 6 0 -2.848942 0.723020 0.449813 7 1 0 -3.714053 -1.233433 0.872061 8 1 0 -1.780627 -2.503530 -0.061744 9 1 0 -1.781839 2.503121 -0.056733 10 1 0 -3.714649 1.230221 0.874527 11 6 0 0.484918 1.414489 -0.995963 12 6 0 0.485603 -1.411923 -0.998790 13 16 0 1.814620 0.000244 0.360276 14 8 0 1.429433 -0.001217 1.731119 15 8 0 3.128067 0.001117 -0.194264 16 1 0 1.175251 1.094490 -1.770687 17 1 0 0.601703 2.466647 -0.762747 18 1 0 1.175779 -1.090040 -1.772874 19 1 0 0.602897 -2.464489 -0.767681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354911 0.000000 3 C 2.453107 1.457306 0.000000 4 C 2.851591 2.500192 1.459846 0.000000 5 C 2.435050 2.827160 2.500192 1.457306 0.000000 6 C 1.447984 2.435050 2.851590 2.453107 1.354911 7 H 1.089534 2.137976 3.453684 3.940113 3.396481 8 H 2.136366 1.089891 2.181925 3.474153 3.916947 9 H 3.437094 3.916947 3.474153 2.181925 1.089891 10 H 2.180463 3.396481 3.940113 3.453684 2.137976 11 C 4.216114 3.753523 2.452506 1.374284 2.469456 12 C 3.699057 2.469457 1.374285 2.452506 3.753523 13 S 4.720087 3.902829 2.765816 2.765817 3.902831 14 O 4.524462 3.952905 3.246689 3.246688 3.952903 15 O 6.054801 5.127594 3.879538 3.879539 5.127595 16 H 4.942257 4.249748 2.816475 2.177946 3.447367 17 H 4.853627 4.616558 3.435919 2.146355 2.715048 18 H 4.611153 3.447366 2.177946 2.816474 4.249748 19 H 4.051850 2.715048 2.146355 3.435919 4.616558 6 7 8 9 10 6 C 0.000000 7 H 2.180463 0.000000 8 H 3.437094 2.494650 0.000000 9 H 2.136366 4.307893 5.006654 0.000000 10 H 1.089534 2.463655 4.307893 2.494650 0.000000 11 C 3.699056 5.303995 4.621291 2.684298 4.600984 12 C 4.216114 4.600984 2.684299 4.621291 5.303995 13 S 4.720088 5.687715 4.401453 4.401455 5.687716 14 O 4.524461 5.358337 4.447517 4.447514 5.358336 15 O 6.054801 7.033902 5.512358 5.512360 7.033902 16 H 4.611154 6.025665 4.960187 3.696790 5.561179 17 H 4.051849 5.915144 5.556038 2.486172 4.779153 18 H 4.942257 5.561178 3.696790 4.960186 6.025664 19 H 4.853627 4.779154 2.486173 5.556038 5.915144 11 12 13 14 15 11 C 0.000000 12 C 2.826413 0.000000 13 S 2.368033 2.368029 0.000000 14 O 3.214546 3.214546 1.423932 0.000000 15 O 3.102673 3.102669 1.425714 2.567580 0.000000 16 H 1.085890 2.711742 2.479349 3.678019 2.737529 17 H 1.084004 3.887480 2.969090 3.604838 3.575546 18 H 2.711742 1.085890 2.479348 3.678022 2.737529 19 H 3.887480 1.084004 2.969086 3.604840 3.575542 16 17 18 19 16 H 0.000000 17 H 1.796585 0.000000 18 H 2.184531 3.741650 0.000000 19 H 3.741650 4.931139 1.796585 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.852832 -0.723993 0.446447 2 6 0 -1.801644 -1.413580 -0.058782 3 6 0 -0.656046 -0.729923 -0.645263 4 6 0 -0.656047 0.729923 -0.645263 5 6 0 -1.801645 1.413579 -0.058782 6 6 0 -2.852833 0.723991 0.446447 7 1 0 -3.719581 -1.231828 0.868269 8 1 0 -1.783903 -2.503327 -0.058940 9 1 0 -1.783904 2.503326 -0.058941 10 1 0 -3.719582 1.231826 0.868269 11 6 0 0.485163 1.413207 -0.990837 12 6 0 0.485165 -1.413206 -0.990835 13 16 0 1.810781 -0.000001 0.370471 14 8 0 1.421821 0.000004 1.740249 15 8 0 3.125750 -0.000001 -0.180452 16 1 0 1.177548 1.092266 -1.763338 17 1 0 0.601562 2.465570 -0.758353 18 1 0 1.177547 -1.092265 -1.763338 19 1 0 0.601565 -2.465569 -0.758351 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052810 0.7011209 0.6546373 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 337.7117607487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\cheletropic\cheletropic-ts1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000030 0.000063 0.000004 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173719083E-02 A.U. after 12 cycles NFock= 11 Conv=0.75D-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 0.000001026 -0.000002428 -0.000000349 2 6 -0.000002127 -0.000000399 0.000001987 3 6 0.000005792 -0.000004876 -0.000002547 4 6 0.000005462 0.000004777 -0.000002461 5 6 -0.000002107 0.000000385 0.000001952 6 6 0.000000997 0.000002431 -0.000000337 7 1 -0.000000079 -0.000000033 -0.000000040 8 1 -0.000000048 -0.000000046 -0.000000092 9 1 -0.000000048 0.000000053 -0.000000086 10 1 -0.000000071 0.000000031 -0.000000040 11 6 -0.000008405 0.000000308 -0.000003862 12 6 -0.000008806 -0.000000319 -0.000004005 13 16 0.000005100 0.000000167 0.000004954 14 8 -0.000000025 -0.000000076 0.000001097 15 8 0.000000857 -0.000000037 -0.000000157 16 1 0.000000744 -0.000000169 0.000001416 17 1 0.000000456 -0.000000317 0.000000508 18 1 0.000000782 0.000000142 0.000001508 19 1 0.000000500 0.000000404 0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008806 RMS 0.000002624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005017 RMS 0.000001072 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 --- -0.03916 0.00525 0.00597 0.00699 0.00831 Eigenvalues --- 0.00863 0.01058 0.01401 0.01507 0.01609 Eigenvalues --- 0.01741 0.01967 0.02135 0.02226 0.02306 Eigenvalues --- 0.02551 0.02864 0.03023 0.03213 0.03511 Eigenvalues --- 0.03609 0.04345 0.06526 0.07899 0.10264 Eigenvalues --- 0.10354 0.10916 0.11042 0.11054 0.11467 Eigenvalues --- 0.14753 0.14854 0.15952 0.22823 0.23455 Eigenvalues --- 0.25901 0.26182 0.26975 0.27098 0.27502 Eigenvalues --- 0.27976 0.30259 0.36537 0.38667 0.42342 Eigenvalues --- 0.49921 0.52528 0.57212 0.61193 0.64356 Eigenvalues --- 0.70752 Eigenvectors required to have negative eigenvalues: R16 R13 D21 D28 D18 1 -0.52691 -0.52651 -0.29573 0.29551 -0.24162 D31 R22 R21 A29 R7 1 0.24146 -0.11665 -0.11644 0.10923 0.09035 RFO step: Lambda0=1.605088645D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R2 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75871 0.00000 0.00000 -0.00001 -0.00001 2.75870 R7 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R8 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R9 2.59702 0.00000 0.00000 0.00001 0.00001 2.59703 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 4.47493 0.00000 0.00000 -0.00010 -0.00010 4.47484 R14 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R15 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R16 4.47493 0.00000 0.00000 -0.00009 -0.00009 4.47484 R17 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R18 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R19 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R20 2.69421 0.00000 0.00000 0.00001 0.00001 2.69421 R21 4.68529 0.00000 0.00000 -0.00002 -0.00002 4.68527 R22 4.68529 0.00000 0.00000 -0.00002 -0.00002 4.68527 A1 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A2 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A4 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A5 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A6 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A7 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A8 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A9 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A10 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A11 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A12 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A13 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A14 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A15 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A16 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A18 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A19 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A20 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A21 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A22 1.97791 0.00000 0.00000 -0.00003 -0.00003 1.97788 A23 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A24 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A25 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A26 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A27 1.97791 0.00000 0.00000 -0.00003 -0.00003 1.97788 A28 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A29 1.27898 0.00000 0.00000 0.00002 0.00002 1.27900 A30 1.98241 0.00000 0.00000 0.00001 0.00001 1.98242 A31 1.86939 0.00000 0.00000 0.00002 0.00002 1.86940 A32 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A33 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A34 1.86939 0.00000 0.00000 0.00001 0.00001 1.86940 A35 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A36 2.24422 0.00000 0.00000 -0.00003 -0.00003 2.24419 A37 2.43124 0.00000 0.00000 0.00001 0.00001 2.43126 A38 2.43125 0.00000 0.00000 0.00000 0.00000 2.43125 A39 1.47364 0.00000 0.00000 0.00001 0.00001 1.47366 A40 1.47364 0.00000 0.00000 0.00001 0.00001 1.47366 A41 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 D1 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D2 3.13348 0.00000 0.00000 0.00000 0.00000 3.13349 D3 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D4 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D7 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D10 2.98486 0.00000 0.00000 -0.00003 -0.00003 2.98483 D11 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D12 -0.17389 0.00000 0.00000 -0.00003 -0.00003 -0.17392 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.96247 0.00000 0.00000 -0.00003 -0.00003 2.96244 D15 -2.96247 0.00000 0.00000 0.00003 0.00003 -2.96244 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.16298 0.00000 0.00000 0.00001 0.00001 -2.16298 D18 2.68412 0.00000 0.00000 -0.00004 -0.00004 2.68408 D19 -0.09461 0.00000 0.00000 -0.00002 -0.00002 -0.09463 D20 0.79325 0.00000 0.00000 -0.00002 -0.00002 0.79322 D21 -0.64283 0.00000 0.00000 -0.00007 -0.00007 -0.64290 D22 2.86162 0.00000 0.00000 -0.00005 -0.00005 2.86157 D23 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D24 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D25 -2.98486 0.00000 0.00000 0.00003 0.00003 -2.98483 D26 0.17388 0.00000 0.00000 0.00004 0.00004 0.17392 D27 -0.79324 0.00000 0.00000 0.00002 0.00002 -0.79322 D28 0.64283 0.00000 0.00000 0.00007 0.00007 0.64290 D29 -2.86162 0.00000 0.00000 0.00005 0.00005 -2.86157 D30 2.16298 0.00000 0.00000 -0.00001 -0.00001 2.16298 D31 -2.68413 0.00000 0.00000 0.00004 0.00004 -2.68408 D32 0.09461 0.00000 0.00000 0.00001 0.00001 0.09463 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D35 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13349 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D38 -1.02174 0.00000 0.00000 -0.00002 -0.00002 -1.02176 D39 2.68151 0.00000 0.00000 0.00001 0.00001 2.68151 D40 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D41 3.06235 0.00000 0.00000 -0.00001 -0.00001 3.06233 D42 1.16086 0.00000 0.00000 -0.00002 -0.00002 1.16084 D43 -1.41907 0.00000 0.00000 0.00000 0.00000 -1.41907 D44 -2.75378 0.00000 0.00000 -0.00001 -0.00001 -2.75379 D45 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D46 1.02173 0.00000 0.00000 0.00002 0.00002 1.02176 D47 -2.68151 0.00000 0.00000 -0.00001 -0.00001 -2.68151 D48 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D49 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D50 -1.16087 0.00000 0.00000 0.00003 0.00003 -1.16084 D51 1.41907 0.00000 0.00000 0.00000 0.00000 1.41907 D52 2.75377 0.00000 0.00000 0.00001 0.00001 2.75379 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000101 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy= 5.619784D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4598 -DE/DX = 0.0 ! ! R7 R(3,12) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0895 -DE/DX = 0.0 ! ! R13 R(11,13) 2.368 -DE/DX = 0.0 ! ! R14 R(11,16) 1.0859 -DE/DX = 0.0 ! ! R15 R(11,17) 1.084 -DE/DX = 0.0 ! ! R16 R(12,13) 2.368 -DE/DX = 0.0 ! ! R17 R(12,18) 1.0859 -DE/DX = 0.0 ! ! R18 R(12,19) 1.084 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4239 -DE/DX = 0.0 ! ! R20 R(13,15) 1.4257 -DE/DX = 0.0 ! ! R21 R(13,16) 2.4793 -DE/DX = 0.0 ! ! R22 R(13,18) 2.4793 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5942 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.6235 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.7816 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4123 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.4376 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.1426 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9774 -DE/DX = 0.0 ! ! A8 A(2,3,12) 121.3817 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.8144 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9774 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.8144 -DE/DX = 0.0 ! ! A12 A(5,4,11) 121.3817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4123 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.1426 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.4376 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5942 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.7816 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.6235 -DE/DX = 0.0 ! ! A19 A(4,11,13) 91.3514 -DE/DX = 0.0 ! ! A20 A(4,11,16) 124.154 -DE/DX = 0.0 ! ! A21 A(4,11,17) 121.1927 -DE/DX = 0.0 ! ! A22 A(13,11,17) 113.3261 -DE/DX = 0.0 ! ! A23 A(16,11,17) 111.7794 -DE/DX = 0.0 ! ! A24 A(3,12,13) 91.3515 -DE/DX = 0.0 ! ! A25 A(3,12,18) 124.1539 -DE/DX = 0.0 ! ! A26 A(3,12,19) 121.1927 -DE/DX = 0.0 ! ! A27 A(13,12,19) 113.3261 -DE/DX = 0.0 ! ! A28 A(18,12,19) 111.7794 -DE/DX = 0.0 ! ! A29 A(11,13,12) 73.28 -DE/DX = 0.0 ! ! A30 A(11,13,14) 113.5838 -DE/DX = 0.0 ! ! A31 A(11,13,15) 107.108 -DE/DX = 0.0 ! ! A32 A(11,13,18) 67.9872 -DE/DX = 0.0 ! ! A33 A(12,13,14) 113.5841 -DE/DX = 0.0 ! ! A34 A(12,13,15) 107.108 -DE/DX = 0.0 ! ! A35 A(12,13,16) 67.9872 -DE/DX = 0.0 ! ! A36 A(14,13,15) 128.5842 -DE/DX = 0.0 ! ! A37 A(14,13,16) 139.3 -DE/DX = 0.0 ! ! A38 A(14,13,18) 139.3003 -DE/DX = 0.0 ! ! A39 A(15,13,16) 84.4335 -DE/DX = 0.0 ! ! A40 A(15,13,18) 84.4335 -DE/DX = 0.0 ! ! A41 A(16,13,18) 52.2774 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.4898 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.5353 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 178.8018 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.1731 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.7193 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.7193 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.4521 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 171.0199 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.5307 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) -9.9629 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 169.7372 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) -169.7371 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 0.0001 -DE/DX = 0.0 ! ! D17 D(2,3,12,13) -123.9298 -DE/DX = 0.0 ! ! D18 D(2,3,12,18) 153.7889 -DE/DX = 0.0 ! ! D19 D(2,3,12,19) -5.4209 -DE/DX = 0.0 ! ! D20 D(4,3,12,13) 45.4496 -DE/DX = 0.0 ! ! D21 D(4,3,12,18) -36.8316 -DE/DX = 0.0 ! ! D22 D(4,3,12,19) 163.9586 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -1.4521 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.5307 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -171.02 -DE/DX = 0.0 ! ! D26 D(11,4,5,9) 9.9628 -DE/DX = 0.0 ! ! D27 D(3,4,11,13) -45.4496 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 36.8314 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) -163.9585 -DE/DX = 0.0 ! ! D30 D(5,4,11,13) 123.9299 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -153.7891 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) 5.421 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -178.8018 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.5353 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.1731 -DE/DX = 0.0 ! ! D37 D(4,11,13,12) 50.4055 -DE/DX = 0.0 ! ! D38 D(4,11,13,14) -58.5413 -DE/DX = 0.0 ! ! D39 D(4,11,13,15) 153.6391 -DE/DX = 0.0 ! ! D40 D(4,11,13,18) 77.1664 -DE/DX = 0.0 ! ! D41 D(17,11,13,12) 175.4595 -DE/DX = 0.0 ! ! D42 D(17,11,13,14) 66.5126 -DE/DX = 0.0 ! ! D43 D(17,11,13,15) -81.307 -DE/DX = 0.0 ! ! D44 D(17,11,13,18) -157.7797 -DE/DX = 0.0 ! ! D45 D(3,12,13,11) -50.4055 -DE/DX = 0.0 ! ! D46 D(3,12,13,14) 58.541 -DE/DX = 0.0 ! ! D47 D(3,12,13,15) -153.6391 -DE/DX = 0.0 ! ! D48 D(3,12,13,16) -77.1663 -DE/DX = 0.0 ! ! D49 D(19,12,13,11) -175.4595 -DE/DX = 0.0 ! ! D50 D(19,12,13,14) -66.513 -DE/DX = 0.0 ! ! D51 D(19,12,13,15) 81.307 -DE/DX = 0.0 ! ! D52 D(19,12,13,16) 157.7797 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.848591 -0.724964 0.448364 2 6 0 -1.798631 -1.413788 -0.060446 3 6 0 -0.654817 -0.729265 -0.649394 4 6 0 -0.655170 0.730580 -0.647933 5 6 0 -1.799315 1.413370 -0.057617 6 6 0 -2.848942 0.723020 0.449813 7 1 0 -3.714053 -1.233433 0.872061 8 1 0 -1.780627 -2.503530 -0.061744 9 1 0 -1.781839 2.503121 -0.056733 10 1 0 -3.714649 1.230221 0.874527 11 6 0 0.484918 1.414489 -0.995963 12 6 0 0.485603 -1.411923 -0.998790 13 16 0 1.814620 0.000244 0.360276 14 8 0 1.429433 -0.001217 1.731119 15 8 0 3.128067 0.001117 -0.194264 16 1 0 1.175251 1.094490 -1.770687 17 1 0 0.601703 2.466647 -0.762747 18 1 0 1.175779 -1.090040 -1.772874 19 1 0 0.602897 -2.464489 -0.767681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354911 0.000000 3 C 2.453107 1.457306 0.000000 4 C 2.851591 2.500192 1.459846 0.000000 5 C 2.435050 2.827160 2.500192 1.457306 0.000000 6 C 1.447984 2.435050 2.851590 2.453107 1.354911 7 H 1.089534 2.137976 3.453684 3.940113 3.396481 8 H 2.136366 1.089891 2.181925 3.474153 3.916947 9 H 3.437094 3.916947 3.474153 2.181925 1.089891 10 H 2.180463 3.396481 3.940113 3.453684 2.137976 11 C 4.216114 3.753523 2.452506 1.374284 2.469456 12 C 3.699057 2.469457 1.374285 2.452506 3.753523 13 S 4.720087 3.902829 2.765816 2.765817 3.902831 14 O 4.524462 3.952905 3.246689 3.246688 3.952903 15 O 6.054801 5.127594 3.879538 3.879539 5.127595 16 H 4.942257 4.249748 2.816475 2.177946 3.447367 17 H 4.853627 4.616558 3.435919 2.146355 2.715048 18 H 4.611153 3.447366 2.177946 2.816474 4.249748 19 H 4.051850 2.715048 2.146355 3.435919 4.616558 6 7 8 9 10 6 C 0.000000 7 H 2.180463 0.000000 8 H 3.437094 2.494650 0.000000 9 H 2.136366 4.307893 5.006654 0.000000 10 H 1.089534 2.463655 4.307893 2.494650 0.000000 11 C 3.699056 5.303995 4.621291 2.684298 4.600984 12 C 4.216114 4.600984 2.684299 4.621291 5.303995 13 S 4.720088 5.687715 4.401453 4.401455 5.687716 14 O 4.524461 5.358337 4.447517 4.447514 5.358336 15 O 6.054801 7.033902 5.512358 5.512360 7.033902 16 H 4.611154 6.025665 4.960187 3.696790 5.561179 17 H 4.051849 5.915144 5.556038 2.486172 4.779153 18 H 4.942257 5.561178 3.696790 4.960186 6.025664 19 H 4.853627 4.779154 2.486173 5.556038 5.915144 11 12 13 14 15 11 C 0.000000 12 C 2.826413 0.000000 13 S 2.368033 2.368029 0.000000 14 O 3.214546 3.214546 1.423932 0.000000 15 O 3.102673 3.102669 1.425714 2.567580 0.000000 16 H 1.085890 2.711742 2.479349 3.678019 2.737529 17 H 1.084004 3.887480 2.969090 3.604838 3.575546 18 H 2.711742 1.085890 2.479348 3.678022 2.737529 19 H 3.887480 1.084004 2.969086 3.604840 3.575542 16 17 18 19 16 H 0.000000 17 H 1.796585 0.000000 18 H 2.184531 3.741650 0.000000 19 H 3.741650 4.931139 1.796585 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.852832 -0.723993 0.446447 2 6 0 -1.801644 -1.413580 -0.058782 3 6 0 -0.656046 -0.729923 -0.645263 4 6 0 -0.656047 0.729923 -0.645263 5 6 0 -1.801645 1.413579 -0.058782 6 6 0 -2.852833 0.723991 0.446447 7 1 0 -3.719581 -1.231828 0.868269 8 1 0 -1.783903 -2.503327 -0.058940 9 1 0 -1.783904 2.503326 -0.058941 10 1 0 -3.719582 1.231826 0.868269 11 6 0 0.485163 1.413207 -0.990837 12 6 0 0.485165 -1.413206 -0.990835 13 16 0 1.810781 -0.000001 0.370471 14 8 0 1.421821 0.000004 1.740249 15 8 0 3.125750 -0.000001 -0.180452 16 1 0 1.177548 1.092266 -1.763338 17 1 0 0.601562 2.465570 -0.758353 18 1 0 1.177547 -1.092265 -1.763338 19 1 0 0.601565 -2.465569 -0.758351 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052810 0.7011209 0.6546373 ********************************************************************** 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 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125512 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172171 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948791 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948791 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172170 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125512 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849773 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844514 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412628 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.412628 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.659630 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.643901 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.672867 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824297 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.834116 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824297 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.834116 Mulliken charges: 1 1 C -0.125512 2 C -0.172171 3 C 0.051209 4 C 0.051209 5 C -0.172170 6 C -0.125512 7 H 0.150227 8 H 0.155486 9 H 0.155486 10 H 0.150227 11 C -0.412628 12 C -0.412628 13 S 1.340370 14 O -0.643901 15 O -0.672867 16 H 0.175703 17 H 0.165884 18 H 0.175703 19 H 0.165884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024715 2 C -0.016685 3 C 0.051209 4 C 0.051209 5 C -0.016684 6 C 0.024715 11 C -0.071041 12 C -0.071041 13 S 1.340370 14 O -0.643901 15 O -0.672867 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377117607487D+02 E-N=-6.035224394471D+02 KE=-3.434125256405D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RPM6|ZDO|C8H8O2S1|WL5015|06-Feb-201 8|0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultraf ine||Title Card Required||0,1|C,-2.8485911068,-0.7249635118,0.44836412 7|C,-1.798630683,-1.4137882713,-0.0604462637|C,-0.6548171392,-0.729264 5063,-0.6493938013|C,-0.6551704701,0.7305802646,-0.6479332233|C,-1.799 3150729,1.4133699005,-0.0576168207|C,-2.8489415165,0.723019803,0.44981 33855|H,-3.7140528118,-1.2334326299,0.8720614245|H,-1.7806266503,-2.50 35302562,-0.0617442028|H,-1.7818386149,2.5031208858,-0.0567334757|H,-3 .7146489783,1.2302207753,0.8745274244|C,0.4849179637,1.4144889202,-0.9 959630169|C,0.4856033988,-1.411922595,-0.9987899302|S,1.8146201317,0.0 002441622,0.3602760648|O,1.4294325232,-0.0012167399,1.7311186717|O,3.1 280674217,0.0011167331,-0.1942641951|H,1.1752510902,1.0944901577,-1.77 0687374|H,0.6017025179,2.4666470328,-0.7627467796|H,1.175778984,-1.090 0400597,-1.7728742943|H,0.6028970128,-2.4644890653,-0.7676807202||Vers ion=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=7.450e-009|RMSF=2.624 e-006|Dipole=-1.2698651,0.0004541,-0.7648451|PG=C01 [X(C8H8O2S1)]||@ Discoveries are often made by not following instructions, by going off the main road, by trying the untried. -- Frank Tyger Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 19:22:45 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\cheletropic\cheletropic-ts1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.8485911068,-0.7249635118,0.448364127 C,0,-1.798630683,-1.4137882713,-0.0604462637 C,0,-0.6548171392,-0.7292645063,-0.6493938013 C,0,-0.6551704701,0.7305802646,-0.6479332233 C,0,-1.7993150729,1.4133699005,-0.0576168207 C,0,-2.8489415165,0.723019803,0.4498133855 H,0,-3.7140528118,-1.2334326299,0.8720614245 H,0,-1.7806266503,-2.5035302562,-0.0617442028 H,0,-1.7818386149,2.5031208858,-0.0567334757 H,0,-3.7146489783,1.2302207753,0.8745274244 C,0,0.4849179637,1.4144889202,-0.9959630169 C,0,0.4856033988,-1.411922595,-0.9987899302 S,0,1.8146201317,0.0002441622,0.3602760648 O,0,1.4294325232,-0.0012167399,1.7311186717 O,0,3.1280674217,0.0011167331,-0.1942641951 H,0,1.1752510902,1.0944901577,-1.770687374 H,0,0.6017025179,2.4666470328,-0.7627467796 H,0,1.175778984,-1.0900400597,-1.7728742943 H,0,0.6028970128,-2.4644890653,-0.7676807202 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4598 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4573 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3743 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(11,13) 2.368 calculate D2E/DX2 analytically ! ! R14 R(11,16) 1.0859 calculate D2E/DX2 analytically ! ! R15 R(11,17) 1.084 calculate D2E/DX2 analytically ! ! R16 R(12,13) 2.368 calculate D2E/DX2 analytically ! ! R17 R(12,18) 1.0859 calculate D2E/DX2 analytically ! ! R18 R(12,19) 1.084 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.4239 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.4257 calculate D2E/DX2 analytically ! ! R21 R(13,16) 2.4793 calculate D2E/DX2 analytically ! ! R22 R(13,18) 2.4793 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5942 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.6235 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.7816 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4123 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.4376 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.1426 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.9774 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 121.3817 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 119.8144 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.9774 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.8144 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 121.3817 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.4123 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.1426 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.4376 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.5942 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.7816 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.6235 calculate D2E/DX2 analytically ! ! A19 A(4,11,13) 91.3514 calculate D2E/DX2 analytically ! ! A20 A(4,11,16) 124.154 calculate D2E/DX2 analytically ! ! A21 A(4,11,17) 121.1927 calculate D2E/DX2 analytically ! ! A22 A(13,11,17) 113.3261 calculate D2E/DX2 analytically ! ! A23 A(16,11,17) 111.7794 calculate D2E/DX2 analytically ! ! A24 A(3,12,13) 91.3515 calculate D2E/DX2 analytically ! ! A25 A(3,12,18) 124.1539 calculate D2E/DX2 analytically ! ! A26 A(3,12,19) 121.1927 calculate D2E/DX2 analytically ! ! A27 A(13,12,19) 113.3261 calculate D2E/DX2 analytically ! ! A28 A(18,12,19) 111.7794 calculate D2E/DX2 analytically ! ! A29 A(11,13,12) 73.28 calculate D2E/DX2 analytically ! ! A30 A(11,13,14) 113.5838 calculate D2E/DX2 analytically ! ! A31 A(11,13,15) 107.108 calculate D2E/DX2 analytically ! ! A32 A(11,13,18) 67.9872 calculate D2E/DX2 analytically ! ! A33 A(12,13,14) 113.5841 calculate D2E/DX2 analytically ! ! A34 A(12,13,15) 107.108 calculate D2E/DX2 analytically ! ! A35 A(12,13,16) 67.9872 calculate D2E/DX2 analytically ! ! A36 A(14,13,15) 128.5842 calculate D2E/DX2 analytically ! ! A37 A(14,13,16) 139.3 calculate D2E/DX2 analytically ! ! A38 A(14,13,18) 139.3003 calculate D2E/DX2 analytically ! ! A39 A(15,13,16) 84.4335 calculate D2E/DX2 analytically ! ! A40 A(15,13,18) 84.4335 calculate D2E/DX2 analytically ! ! A41 A(16,13,18) 52.2774 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.4898 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.5353 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 178.8018 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.1731 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.7193 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.7193 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.4521 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 171.0199 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.5307 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,12) -9.9629 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 169.7372 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) -169.7371 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) 0.0001 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,13) -123.9298 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,18) 153.7889 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,19) -5.4209 calculate D2E/DX2 analytically ! ! D20 D(4,3,12,13) 45.4496 calculate D2E/DX2 analytically ! ! D21 D(4,3,12,18) -36.8316 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,19) 163.9586 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -1.4521 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) 179.5307 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -171.02 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,9) 9.9628 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,13) -45.4496 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) 36.8314 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,17) -163.9585 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,13) 123.9299 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) -153.7891 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,17) 5.421 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4898 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -178.8018 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.5353 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.1731 calculate D2E/DX2 analytically ! ! D37 D(4,11,13,12) 50.4055 calculate D2E/DX2 analytically ! ! D38 D(4,11,13,14) -58.5413 calculate D2E/DX2 analytically ! ! D39 D(4,11,13,15) 153.6391 calculate D2E/DX2 analytically ! ! D40 D(4,11,13,18) 77.1664 calculate D2E/DX2 analytically ! ! D41 D(17,11,13,12) 175.4595 calculate D2E/DX2 analytically ! ! D42 D(17,11,13,14) 66.5126 calculate D2E/DX2 analytically ! ! D43 D(17,11,13,15) -81.307 calculate D2E/DX2 analytically ! ! D44 D(17,11,13,18) -157.7797 calculate D2E/DX2 analytically ! ! D45 D(3,12,13,11) -50.4055 calculate D2E/DX2 analytically ! ! D46 D(3,12,13,14) 58.541 calculate D2E/DX2 analytically ! ! D47 D(3,12,13,15) -153.6391 calculate D2E/DX2 analytically ! ! D48 D(3,12,13,16) -77.1663 calculate D2E/DX2 analytically ! ! D49 D(19,12,13,11) -175.4595 calculate D2E/DX2 analytically ! ! D50 D(19,12,13,14) -66.513 calculate D2E/DX2 analytically ! ! D51 D(19,12,13,15) 81.307 calculate D2E/DX2 analytically ! ! D52 D(19,12,13,16) 157.7797 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.848591 -0.724964 0.448364 2 6 0 -1.798631 -1.413788 -0.060446 3 6 0 -0.654817 -0.729265 -0.649394 4 6 0 -0.655170 0.730580 -0.647933 5 6 0 -1.799315 1.413370 -0.057617 6 6 0 -2.848942 0.723020 0.449813 7 1 0 -3.714053 -1.233433 0.872061 8 1 0 -1.780627 -2.503530 -0.061744 9 1 0 -1.781839 2.503121 -0.056733 10 1 0 -3.714649 1.230221 0.874527 11 6 0 0.484918 1.414489 -0.995963 12 6 0 0.485603 -1.411923 -0.998790 13 16 0 1.814620 0.000244 0.360276 14 8 0 1.429433 -0.001217 1.731119 15 8 0 3.128067 0.001117 -0.194264 16 1 0 1.175251 1.094490 -1.770687 17 1 0 0.601703 2.466647 -0.762747 18 1 0 1.175779 -1.090040 -1.772874 19 1 0 0.602897 -2.464489 -0.767681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354911 0.000000 3 C 2.453107 1.457306 0.000000 4 C 2.851591 2.500192 1.459846 0.000000 5 C 2.435050 2.827160 2.500192 1.457306 0.000000 6 C 1.447984 2.435050 2.851590 2.453107 1.354911 7 H 1.089534 2.137976 3.453684 3.940113 3.396481 8 H 2.136366 1.089891 2.181925 3.474153 3.916947 9 H 3.437094 3.916947 3.474153 2.181925 1.089891 10 H 2.180463 3.396481 3.940113 3.453684 2.137976 11 C 4.216114 3.753523 2.452506 1.374284 2.469456 12 C 3.699057 2.469457 1.374285 2.452506 3.753523 13 S 4.720087 3.902829 2.765816 2.765817 3.902831 14 O 4.524462 3.952905 3.246689 3.246688 3.952903 15 O 6.054801 5.127594 3.879538 3.879539 5.127595 16 H 4.942257 4.249748 2.816475 2.177946 3.447367 17 H 4.853627 4.616558 3.435919 2.146355 2.715048 18 H 4.611153 3.447366 2.177946 2.816474 4.249748 19 H 4.051850 2.715048 2.146355 3.435919 4.616558 6 7 8 9 10 6 C 0.000000 7 H 2.180463 0.000000 8 H 3.437094 2.494650 0.000000 9 H 2.136366 4.307893 5.006654 0.000000 10 H 1.089534 2.463655 4.307893 2.494650 0.000000 11 C 3.699056 5.303995 4.621291 2.684298 4.600984 12 C 4.216114 4.600984 2.684299 4.621291 5.303995 13 S 4.720088 5.687715 4.401453 4.401455 5.687716 14 O 4.524461 5.358337 4.447517 4.447514 5.358336 15 O 6.054801 7.033902 5.512358 5.512360 7.033902 16 H 4.611154 6.025665 4.960187 3.696790 5.561179 17 H 4.051849 5.915144 5.556038 2.486172 4.779153 18 H 4.942257 5.561178 3.696790 4.960186 6.025664 19 H 4.853627 4.779154 2.486173 5.556038 5.915144 11 12 13 14 15 11 C 0.000000 12 C 2.826413 0.000000 13 S 2.368033 2.368029 0.000000 14 O 3.214546 3.214546 1.423932 0.000000 15 O 3.102673 3.102669 1.425714 2.567580 0.000000 16 H 1.085890 2.711742 2.479349 3.678019 2.737529 17 H 1.084004 3.887480 2.969090 3.604838 3.575546 18 H 2.711742 1.085890 2.479348 3.678022 2.737529 19 H 3.887480 1.084004 2.969086 3.604840 3.575542 16 17 18 19 16 H 0.000000 17 H 1.796585 0.000000 18 H 2.184531 3.741650 0.000000 19 H 3.741650 4.931139 1.796585 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.852832 -0.723993 0.446447 2 6 0 -1.801644 -1.413580 -0.058782 3 6 0 -0.656046 -0.729923 -0.645263 4 6 0 -0.656047 0.729923 -0.645263 5 6 0 -1.801645 1.413579 -0.058782 6 6 0 -2.852833 0.723991 0.446447 7 1 0 -3.719581 -1.231828 0.868269 8 1 0 -1.783903 -2.503327 -0.058940 9 1 0 -1.783904 2.503326 -0.058941 10 1 0 -3.719582 1.231826 0.868269 11 6 0 0.485163 1.413207 -0.990837 12 6 0 0.485165 -1.413206 -0.990835 13 16 0 1.810781 -0.000001 0.370471 14 8 0 1.421821 0.000004 1.740249 15 8 0 3.125750 -0.000001 -0.180452 16 1 0 1.177548 1.092266 -1.763338 17 1 0 0.601562 2.465570 -0.758353 18 1 0 1.177547 -1.092265 -1.763338 19 1 0 0.601565 -2.465569 -0.758351 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052810 0.7011209 0.6546373 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 337.7117607487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\cheletropic\cheletropic-ts1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173719464E-02 A.U. after 2 cycles NFock= 1 Conv=0.24D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=5.97D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.05D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.85D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.49D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.95D-09 Max=4.02D-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 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125512 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172171 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948792 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948791 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172170 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125512 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849773 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844514 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412628 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.412628 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.659630 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.643901 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.672867 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824297 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.834116 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824297 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.834116 Mulliken charges: 1 1 C -0.125512 2 C -0.172171 3 C 0.051208 4 C 0.051209 5 C -0.172170 6 C -0.125512 7 H 0.150227 8 H 0.155486 9 H 0.155486 10 H 0.150227 11 C -0.412628 12 C -0.412628 13 S 1.340370 14 O -0.643901 15 O -0.672867 16 H 0.175703 17 H 0.165884 18 H 0.175703 19 H 0.165884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024715 2 C -0.016684 3 C 0.051208 4 C 0.051209 5 C -0.016684 6 C 0.024715 11 C -0.071041 12 C -0.071041 13 S 1.340370 14 O -0.643901 15 O -0.672867 APT charges: 1 1 C -0.161550 2 C -0.166466 3 C -0.081981 4 C -0.081978 5 C -0.166466 6 C -0.161550 7 H 0.190463 8 H 0.179004 9 H 0.179004 10 H 0.190463 11 C -0.264688 12 C -0.264686 13 S 1.671525 14 O -0.792361 15 O -0.955822 16 H 0.123265 17 H 0.220282 18 H 0.123265 19 H 0.220282 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028914 2 C 0.012538 3 C -0.081981 4 C -0.081978 5 C 0.012539 6 C 0.028913 11 C 0.078860 12 C 0.078861 13 S 1.671525 14 O -0.792361 15 O -0.955822 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377117607487D+02 E-N=-6.035224394717D+02 KE=-3.434125256545D+01 Exact polarizability: 160.781 0.000 107.373 -19.758 0.000 61.761 Approx polarizability: 131.067 0.000 83.333 -27.282 0.000 56.605 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 --- -486.5982 -1.6010 -1.5191 -0.2513 -0.0181 0.8026 Low frequencies --- 1.4300 73.6312 77.7410 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2121181 77.6682507 29.4634377 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 -- -486.5982 73.6312 77.7410 Red. masses -- 5.9709 7.6309 6.2037 Frc consts -- 0.8330 0.0244 0.0221 IR Inten -- 10.2041 3.4689 1.5959 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.19 0.00 0.21 0.07 0.04 0.13 2 6 0.02 0.01 -0.03 0.10 0.00 0.02 0.11 0.05 0.21 3 6 -0.04 0.05 0.04 0.03 0.00 -0.11 0.03 0.04 0.06 4 6 -0.04 -0.05 0.04 0.03 0.00 -0.11 -0.03 0.04 -0.06 5 6 0.02 -0.01 -0.03 0.10 0.00 0.02 -0.11 0.05 -0.21 6 6 -0.01 -0.02 -0.01 0.19 0.00 0.21 -0.07 0.04 -0.13 7 1 0.01 -0.01 -0.01 0.26 0.00 0.35 0.12 0.04 0.24 8 1 0.02 0.02 -0.02 0.09 0.00 -0.01 0.20 0.05 0.39 9 1 0.02 -0.02 -0.02 0.09 0.00 -0.01 -0.20 0.05 -0.39 10 1 0.01 0.01 -0.01 0.26 0.00 0.35 -0.12 0.04 -0.24 11 6 0.23 -0.16 0.24 0.03 -0.01 -0.15 -0.05 0.07 -0.05 12 6 0.23 0.16 0.24 0.03 0.01 -0.15 0.05 0.07 0.05 13 16 -0.16 0.00 -0.17 -0.10 0.00 -0.04 0.00 -0.03 0.00 14 8 0.02 0.00 -0.08 -0.40 0.00 -0.12 0.00 -0.42 0.00 15 8 -0.04 0.00 0.03 0.03 0.00 0.25 0.00 0.16 0.00 16 1 -0.16 0.06 -0.21 0.01 -0.03 -0.16 0.04 0.04 0.05 17 1 0.27 -0.20 0.38 0.04 -0.01 -0.17 -0.10 0.08 -0.10 18 1 -0.16 -0.06 -0.21 0.01 0.03 -0.16 -0.04 0.04 -0.05 19 1 0.27 0.20 0.38 0.04 0.01 -0.17 0.10 0.08 0.10 4 5 6 A A A Frequencies -- 97.9625 149.9235 165.3653 Red. masses -- 6.5299 10.1531 4.0964 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4859 4.9908 16.4972 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.08 -0.06 0.18 0.00 0.10 -0.04 -0.01 -0.10 2 6 -0.15 -0.01 -0.08 0.07 0.00 -0.12 -0.03 0.00 -0.11 3 6 -0.05 -0.10 -0.01 0.04 0.00 -0.17 0.03 0.02 0.05 4 6 0.05 -0.10 0.01 0.04 0.00 -0.17 -0.03 0.02 -0.05 5 6 0.15 -0.01 0.08 0.07 0.00 -0.12 0.03 0.00 0.11 6 6 0.08 0.08 0.06 0.18 0.00 0.10 0.04 -0.01 0.10 7 1 -0.16 0.14 -0.13 0.25 0.00 0.25 -0.10 -0.02 -0.25 8 1 -0.28 -0.01 -0.16 0.03 0.00 -0.21 -0.08 0.00 -0.23 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 6 0.09 -0.18 -0.04 0.08 0.00 -0.04 -0.12 0.05 -0.25 12 6 -0.09 -0.18 0.04 0.08 0.00 -0.04 0.12 0.05 0.25 13 16 0.00 0.01 0.00 -0.21 0.00 0.17 0.00 0.08 0.00 14 8 0.00 -0.12 0.00 0.17 0.00 0.27 0.00 -0.15 0.00 15 8 0.00 0.45 0.00 -0.38 0.00 -0.25 0.00 -0.11 0.00 16 1 0.01 -0.22 -0.10 0.17 0.00 0.03 -0.11 -0.07 -0.19 17 1 0.17 -0.18 -0.07 0.06 0.00 -0.03 -0.14 0.08 -0.40 18 1 -0.01 -0.22 0.10 0.17 0.00 0.03 0.11 -0.07 0.19 19 1 -0.17 -0.18 0.07 0.06 0.00 -0.03 0.14 0.08 0.40 7 8 9 A A A Frequencies -- 227.6220 241.4305 287.6654 Red. masses -- 5.2896 13.2168 3.8463 Frc consts -- 0.1615 0.4539 0.1875 IR Inten -- 5.2493 83.8143 24.9348 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.15 -0.01 0.02 0.06 -0.03 0.00 -0.05 2 6 0.14 -0.01 0.18 -0.06 -0.04 0.04 0.04 -0.01 0.11 3 6 0.13 -0.01 0.15 -0.04 -0.11 -0.03 -0.03 0.01 0.01 4 6 0.13 0.01 0.15 0.04 -0.11 0.03 -0.03 -0.01 0.01 5 6 0.14 0.01 0.18 0.06 -0.04 -0.04 0.04 0.01 0.11 6 6 -0.01 0.00 -0.15 0.01 0.02 -0.06 -0.03 0.00 -0.05 7 1 -0.09 0.00 -0.32 0.01 0.07 0.15 -0.06 0.00 -0.11 8 1 0.24 0.00 0.37 -0.09 -0.04 0.10 0.12 -0.01 0.26 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 6 0.04 0.05 -0.03 0.15 -0.15 0.19 -0.01 -0.13 -0.18 12 6 0.04 -0.05 -0.03 -0.15 -0.15 -0.19 -0.01 0.13 -0.18 13 16 -0.06 0.00 0.01 0.00 0.50 0.00 -0.08 0.00 -0.02 14 8 -0.20 0.00 -0.04 0.00 -0.28 0.00 0.20 0.00 0.08 15 8 -0.16 0.00 -0.19 0.00 -0.27 0.00 0.01 0.00 0.17 16 1 0.02 0.01 -0.03 -0.02 -0.05 -0.03 -0.15 -0.28 -0.25 17 1 0.02 0.07 -0.11 0.17 -0.17 0.30 0.11 -0.11 -0.33 18 1 0.02 -0.01 -0.03 0.02 -0.05 0.03 -0.15 0.28 -0.25 19 1 0.02 -0.07 -0.11 -0.17 -0.17 -0.30 0.11 0.11 -0.33 10 11 12 A A A Frequencies -- 366.2088 410.2179 442.5064 Red. masses -- 3.6330 2.5420 2.6365 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4885 0.5065 0.9950 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 0.06 -0.08 0.09 0.07 0.07 0.14 2 6 0.06 0.02 0.03 0.03 0.02 -0.08 -0.08 -0.01 -0.10 3 6 0.05 0.00 -0.04 -0.03 0.14 -0.06 -0.01 -0.10 -0.08 4 6 0.05 0.00 -0.04 0.03 0.14 0.06 0.01 -0.10 0.08 5 6 0.06 -0.02 0.03 -0.03 0.02 0.08 0.08 -0.01 0.10 6 6 0.03 0.00 -0.03 -0.06 -0.08 -0.09 -0.07 0.07 -0.14 7 1 0.03 0.00 -0.04 0.19 -0.14 0.29 0.22 0.10 0.49 8 1 0.10 0.02 0.13 0.12 0.02 -0.15 -0.20 -0.01 -0.14 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 6 -0.07 0.22 0.04 0.11 -0.04 -0.07 -0.11 0.03 -0.02 12 6 -0.07 -0.22 0.04 -0.11 -0.04 0.07 0.11 0.03 0.02 13 16 -0.11 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 14 8 0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.05 0.46 0.06 -0.06 -0.26 -0.14 -0.10 0.13 -0.04 17 1 -0.27 0.21 0.21 0.35 -0.06 -0.18 -0.21 0.03 0.03 18 1 0.05 -0.46 0.06 0.06 -0.26 0.14 0.10 0.13 0.04 19 1 -0.27 -0.21 0.21 -0.35 -0.06 0.18 0.21 0.03 -0.03 13 14 15 A A A Frequencies -- 449.2681 486.3363 558.3643 Red. masses -- 2.9830 4.8319 6.7789 Frc consts -- 0.3547 0.6734 1.2452 IR Inten -- 47.1015 0.3610 1.1512 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.03 0.14 0.13 -0.10 -0.25 0.02 0.12 2 6 -0.05 -0.03 -0.11 0.16 0.11 -0.05 -0.05 0.35 0.01 3 6 0.10 -0.01 0.23 0.18 -0.02 -0.09 0.16 0.02 -0.05 4 6 0.10 0.01 0.23 -0.18 -0.02 0.09 0.16 -0.02 -0.05 5 6 -0.05 0.03 -0.11 -0.16 0.11 0.05 -0.05 -0.35 0.01 6 6 0.04 0.00 0.03 -0.14 0.13 0.10 -0.25 -0.02 0.12 7 1 -0.01 0.01 -0.06 0.17 -0.02 -0.19 -0.14 -0.20 0.05 8 1 -0.24 -0.03 -0.49 0.08 0.10 0.02 -0.06 0.33 -0.03 9 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 -0.06 -0.33 -0.03 10 1 -0.01 -0.01 -0.06 -0.17 -0.02 0.19 -0.14 0.20 0.05 11 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 0.14 0.05 -0.08 12 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 0.14 -0.05 -0.08 13 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 15 8 -0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 0.15 0.06 -0.08 17 1 -0.05 0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 -0.10 18 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 0.15 -0.06 -0.08 19 1 -0.05 -0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 -0.10 16 17 18 A A A Frequencies -- 708.2469 729.4215 741.3115 Red. masses -- 3.1353 1.1333 1.0747 Frc consts -- 0.9266 0.3553 0.3480 IR Inten -- 0.0285 3.3456 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.06 0.01 0.00 0.01 0.02 0.01 0.00 2 6 0.00 0.02 -0.04 0.02 0.01 0.02 0.01 0.00 -0.01 3 6 0.12 0.03 0.26 0.00 0.00 0.01 -0.01 0.00 -0.02 4 6 -0.12 0.03 -0.26 0.00 0.00 0.01 0.01 0.00 0.02 5 6 0.00 0.02 0.04 0.02 -0.01 0.02 -0.01 0.00 0.01 6 6 -0.04 0.00 -0.06 0.01 0.00 0.01 -0.02 0.01 0.00 7 1 0.06 -0.03 0.07 -0.09 0.00 -0.21 0.02 -0.01 -0.01 8 1 -0.20 0.01 -0.53 -0.09 0.00 -0.22 -0.02 0.00 -0.06 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 6 0.02 -0.04 0.03 -0.02 0.02 -0.05 0.02 -0.01 0.04 12 6 -0.02 -0.04 -0.03 -0.02 -0.02 -0.05 -0.02 -0.01 -0.04 13 16 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.01 0.00 14 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 0.16 0.06 0.12 -0.27 0.15 -0.32 0.28 -0.17 0.34 17 1 -0.02 -0.06 0.17 0.19 -0.10 0.38 -0.22 0.13 -0.45 18 1 -0.16 0.06 -0.12 -0.27 -0.15 -0.32 -0.28 -0.17 -0.34 19 1 0.02 -0.06 -0.17 0.19 0.10 0.38 0.22 0.13 0.45 19 20 21 A A A Frequencies -- 813.0150 820.6277 859.5257 Red. masses -- 1.2593 5.6165 2.7381 Frc consts -- 0.4904 2.2285 1.1919 IR Inten -- 73.9794 2.3848 6.3431 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 0.27 0.16 -0.13 0.05 0.03 -0.03 2 6 0.03 0.00 0.06 0.06 -0.22 -0.03 0.09 0.14 -0.05 3 6 -0.02 0.00 -0.05 -0.11 -0.01 0.05 -0.03 0.13 0.05 4 6 -0.02 0.00 -0.05 0.11 -0.01 -0.05 -0.03 -0.13 0.05 5 6 0.03 0.00 0.06 -0.06 -0.22 0.03 0.09 -0.14 -0.05 6 6 0.02 0.00 0.05 -0.27 0.16 0.13 0.05 -0.03 -0.03 7 1 -0.24 0.00 -0.49 0.29 0.05 -0.14 0.14 -0.10 0.00 8 1 -0.12 0.00 -0.26 -0.06 -0.20 0.09 0.20 0.14 -0.09 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 6 0.00 -0.03 0.02 0.14 0.05 -0.08 -0.10 -0.10 0.03 12 6 0.00 0.03 0.02 -0.14 0.05 0.08 -0.10 0.10 0.03 13 16 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 14 8 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 16 1 0.20 -0.04 0.20 0.22 0.25 -0.07 -0.13 0.14 -0.07 17 1 -0.13 0.02 -0.11 0.06 0.03 0.09 -0.53 -0.03 -0.04 18 1 0.20 0.04 0.20 -0.22 0.25 0.07 -0.13 -0.14 -0.07 19 1 -0.13 -0.02 -0.11 -0.06 0.03 -0.09 -0.53 0.03 -0.04 22 23 24 A A A Frequencies -- 894.3095 944.5328 955.8836 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1303 5.6566 7.1864 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.06 0.04 0.02 0.02 0.02 -0.02 0.03 2 6 -0.03 0.03 -0.10 0.02 0.06 -0.05 0.04 0.09 0.00 3 6 0.03 0.00 0.06 -0.02 -0.01 -0.01 -0.04 -0.02 -0.05 4 6 -0.03 0.00 -0.06 -0.02 0.01 -0.01 0.04 -0.02 0.05 5 6 0.03 0.03 0.10 0.02 -0.06 -0.05 -0.04 0.09 0.00 6 6 0.03 -0.01 0.06 0.04 -0.02 0.02 -0.02 -0.02 -0.03 7 1 0.16 -0.03 0.31 -0.04 -0.04 -0.22 -0.03 -0.14 -0.20 8 1 0.27 0.03 0.48 0.13 0.06 0.15 0.05 0.08 -0.11 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 6 0.01 -0.03 -0.01 -0.05 0.07 0.07 0.04 -0.07 -0.07 12 6 -0.01 -0.03 0.01 -0.05 -0.07 0.07 -0.04 -0.07 0.07 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 15 8 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 16 1 0.14 0.08 0.08 -0.30 -0.39 -0.01 0.30 0.39 0.01 17 1 -0.11 -0.02 0.06 0.31 0.05 -0.20 -0.33 -0.06 0.21 18 1 -0.14 0.08 -0.08 -0.30 0.39 -0.01 -0.30 0.39 -0.01 19 1 0.11 -0.02 -0.06 0.31 -0.05 -0.20 0.33 -0.06 -0.21 25 26 27 A A A Frequencies -- 956.6672 976.2041 985.6467 Red. masses -- 1.6689 2.9047 1.6946 Frc consts -- 0.8999 1.6309 0.9700 IR Inten -- 21.3312 194.9156 0.0189 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.07 0.02 -0.01 0.04 -0.06 0.00 -0.13 2 6 -0.06 -0.04 -0.08 -0.04 0.00 -0.07 0.05 0.01 0.08 3 6 0.01 0.00 0.01 0.03 0.02 0.05 -0.01 0.00 -0.03 4 6 0.01 0.00 0.01 0.03 -0.02 0.05 0.01 0.00 0.03 5 6 -0.06 0.04 -0.08 -0.04 0.00 -0.07 -0.05 0.01 -0.08 6 6 0.02 0.01 0.07 0.02 0.01 0.04 0.06 0.00 0.13 7 1 -0.19 0.03 -0.32 -0.08 -0.01 -0.17 0.26 -0.03 0.51 8 1 0.17 -0.03 0.43 0.19 0.01 0.30 -0.15 0.01 -0.33 9 1 0.17 0.03 0.43 0.19 -0.01 0.30 0.15 0.01 0.33 10 1 -0.19 -0.03 -0.32 -0.08 0.01 -0.17 -0.26 -0.03 -0.51 11 6 0.04 0.00 -0.02 -0.03 -0.05 -0.06 0.01 -0.01 -0.01 12 6 0.04 0.00 -0.02 -0.03 0.05 -0.06 -0.01 -0.01 0.01 13 16 -0.01 0.00 -0.01 0.05 0.00 0.04 0.00 0.00 0.00 14 8 -0.03 0.00 0.09 0.07 0.00 -0.20 0.00 0.00 0.00 15 8 0.07 0.00 -0.04 -0.19 0.00 0.09 0.00 0.00 0.00 16 1 -0.03 0.21 -0.16 0.25 0.06 0.17 0.02 0.07 -0.03 17 1 -0.18 0.05 -0.07 0.02 -0.15 0.39 -0.06 0.00 0.02 18 1 -0.03 -0.21 -0.16 0.25 -0.06 0.17 -0.02 0.07 0.03 19 1 -0.18 -0.05 -0.07 0.02 0.15 0.39 0.06 0.00 -0.02 28 29 30 A A A Frequencies -- 1025.1409 1049.1256 1103.5155 Red. masses -- 1.7309 1.1966 1.8017 Frc consts -- 1.0718 0.7760 1.2927 IR Inten -- 38.3497 2.1926 3.3094 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.08 0.15 -0.03 2 6 -0.01 -0.03 0.02 0.00 -0.01 0.01 -0.02 0.06 0.01 3 6 -0.01 0.00 -0.03 0.00 0.00 -0.03 -0.01 -0.04 0.01 4 6 -0.01 0.00 -0.03 0.00 0.00 0.03 -0.01 0.04 0.01 5 6 -0.01 0.03 0.02 0.00 -0.01 -0.01 -0.02 -0.06 0.01 6 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.08 -0.15 -0.03 7 1 -0.02 0.05 0.03 -0.01 0.03 0.02 -0.02 0.31 0.01 8 1 -0.09 -0.03 -0.05 -0.03 -0.01 -0.01 -0.53 0.06 0.27 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 6 0.07 0.02 0.04 -0.06 0.02 -0.06 0.00 -0.01 -0.01 12 6 0.07 -0.02 0.04 0.06 0.02 0.06 0.00 0.01 -0.01 13 16 0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 14 8 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 15 8 -0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.30 0.19 -0.35 0.32 -0.22 0.38 0.05 0.03 0.02 17 1 -0.25 0.15 -0.35 0.29 -0.11 0.31 -0.04 -0.01 0.03 18 1 -0.30 -0.19 -0.35 -0.32 -0.22 -0.38 0.05 -0.03 0.02 19 1 -0.25 -0.15 -0.35 -0.29 -0.11 -0.31 -0.04 0.01 0.03 31 32 33 A A A Frequencies -- 1165.0156 1193.3611 1223.1980 Red. masses -- 1.3488 1.0583 17.7482 Frc consts -- 1.0786 0.8880 15.6458 IR Inten -- 11.2419 1.5614 220.8416 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 -0.07 0.00 -0.02 0.01 0.01 0.00 -0.01 0.00 3 6 0.04 0.07 -0.03 0.02 0.04 -0.01 0.00 0.00 0.01 4 6 -0.04 0.07 0.03 0.02 -0.04 -0.01 0.00 0.00 0.01 5 6 0.00 -0.07 0.00 -0.02 -0.01 0.01 0.00 0.01 0.00 6 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 -0.24 0.51 0.11 -0.26 0.57 0.13 0.01 -0.02 0.01 8 1 0.30 -0.06 -0.15 0.26 0.02 -0.13 0.00 -0.01 0.02 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 6 -0.01 -0.05 -0.01 -0.01 0.00 0.00 0.02 0.01 -0.01 12 6 0.01 -0.05 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 13 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 16 1 0.03 0.05 0.01 -0.01 -0.04 0.01 -0.13 0.13 -0.19 17 1 -0.17 -0.03 0.06 0.03 0.00 0.00 -0.05 0.02 -0.02 18 1 -0.03 0.05 -0.01 -0.01 0.04 0.01 -0.13 -0.13 -0.19 19 1 0.17 -0.03 -0.06 0.03 0.00 0.00 -0.05 -0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8145 1304.7058 1314.1222 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0139 13.4117 56.0248 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 0.05 -0.01 2 6 0.01 -0.03 0.00 -0.04 -0.03 0.02 -0.01 0.02 0.00 3 6 0.05 0.08 -0.03 -0.02 0.05 0.00 -0.06 -0.01 0.03 4 6 -0.05 0.08 0.03 0.02 0.05 0.00 -0.06 0.01 0.03 5 6 -0.01 -0.03 0.00 0.04 -0.03 -0.02 -0.01 -0.02 0.00 6 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 -0.05 -0.01 7 1 -0.05 0.07 0.02 0.10 -0.20 -0.05 0.05 -0.03 -0.02 8 1 -0.61 -0.04 0.29 0.00 -0.02 0.00 0.18 0.02 -0.09 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 6 0.00 -0.03 -0.01 0.01 0.00 -0.01 -0.02 -0.01 0.00 12 6 0.00 -0.03 0.01 -0.01 0.00 0.01 -0.02 0.01 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.05 0.12 0.00 -0.15 -0.39 0.02 0.19 0.45 0.00 17 1 -0.07 -0.01 0.00 -0.43 -0.01 0.28 0.38 0.01 -0.26 18 1 -0.05 0.12 0.00 0.15 -0.39 -0.02 0.19 -0.45 0.00 19 1 0.07 -0.01 0.00 0.43 -0.01 -0.28 0.38 -0.01 -0.26 37 38 39 A A A Frequencies -- 1354.7710 1381.9455 1449.3276 Red. masses -- 2.0053 1.9510 6.6481 Frc consts -- 2.1685 2.1952 8.2277 IR Inten -- 0.1101 1.9049 28.9100 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 0.02 0.02 0.15 -0.01 0.03 0.17 -0.02 2 6 -0.10 -0.08 0.05 -0.06 0.00 0.03 -0.19 -0.11 0.10 3 6 0.06 0.08 -0.04 -0.05 -0.07 0.02 0.17 0.36 -0.08 4 6 -0.06 0.08 0.04 -0.05 0.07 0.02 0.17 -0.36 -0.08 5 6 0.10 -0.08 -0.05 -0.06 0.00 0.03 -0.19 0.11 0.10 6 6 0.04 0.07 -0.02 0.02 -0.15 -0.01 0.03 -0.17 -0.02 7 1 0.20 -0.45 -0.10 0.13 -0.14 -0.06 0.22 -0.31 -0.11 8 1 0.19 -0.05 -0.09 0.47 0.02 -0.23 -0.02 -0.04 0.00 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 6 -0.06 -0.06 0.01 0.07 0.04 -0.03 -0.04 0.02 0.02 12 6 0.06 -0.06 -0.01 0.07 -0.04 -0.03 -0.04 -0.02 0.02 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.10 0.31 0.02 -0.01 -0.21 0.01 -0.02 -0.07 0.02 17 1 0.17 -0.04 -0.14 -0.26 0.04 0.17 0.26 -0.03 -0.10 18 1 -0.10 0.31 -0.02 -0.01 0.21 0.01 -0.02 0.07 0.02 19 1 -0.17 -0.04 0.14 -0.26 -0.04 0.17 0.26 0.03 -0.10 40 41 42 A A A Frequencies -- 1532.4186 1640.6194 1652.0143 Red. masses -- 7.0152 9.5787 9.8629 Frc consts -- 9.7062 15.1905 15.8592 IR Inten -- 73.3477 3.5656 2.3312 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 -0.04 -0.08 0.05 0.04 -0.28 0.32 0.14 2 6 -0.16 0.05 0.07 0.00 -0.05 -0.01 0.29 -0.21 -0.14 3 6 0.28 -0.26 -0.09 0.43 -0.17 -0.16 0.14 -0.06 -0.05 4 6 0.28 0.26 -0.09 -0.43 -0.17 0.16 0.14 0.06 -0.05 5 6 -0.16 -0.05 0.07 0.00 -0.05 0.01 0.29 0.21 -0.14 6 6 0.08 0.02 -0.04 0.08 0.05 -0.04 -0.28 -0.32 0.14 7 1 0.10 -0.08 -0.04 0.00 -0.12 0.01 -0.19 0.04 0.10 8 1 0.24 0.04 -0.09 0.09 -0.03 -0.03 0.04 -0.18 -0.01 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 6 -0.17 -0.19 0.11 0.31 0.19 -0.11 -0.13 -0.07 0.05 12 6 -0.17 0.19 0.11 -0.31 0.19 0.11 -0.13 0.07 0.05 13 16 -0.02 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.24 0.21 -0.14 0.18 -0.11 -0.07 -0.08 0.04 0.04 17 1 -0.09 -0.12 -0.06 -0.06 0.17 0.06 0.01 -0.06 -0.03 18 1 -0.24 -0.21 -0.14 -0.18 -0.11 0.07 -0.08 -0.04 0.04 19 1 -0.09 0.12 -0.06 0.06 0.17 -0.06 0.01 0.06 -0.03 43 44 45 A A A Frequencies -- 1729.2825 2698.7274 2702.1284 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8927 4.6943 4.7117 IR Inten -- 0.4878 17.2374 90.0405 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.37 0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 -0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.27 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 8 1 0.08 0.17 -0.03 0.00 0.03 0.00 0.00 0.02 0.00 9 1 -0.08 0.17 0.03 0.00 0.03 0.00 0.00 -0.02 0.00 10 1 -0.03 0.27 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 11 6 0.01 0.02 -0.01 -0.03 0.04 0.04 0.03 -0.04 -0.04 12 6 -0.01 0.02 0.01 0.03 0.04 -0.04 0.03 0.04 -0.04 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 0.02 0.39 -0.15 -0.42 -0.38 0.14 0.42 17 1 -0.01 0.02 0.00 -0.07 -0.36 -0.07 0.07 0.38 0.07 18 1 -0.01 0.00 -0.02 -0.39 -0.15 0.42 -0.38 -0.14 0.42 19 1 0.01 0.02 0.00 0.07 -0.36 0.07 0.07 -0.38 0.07 46 47 48 A A A Frequencies -- 2744.0354 2748.4194 2753.7104 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4828 53.1463 58.9212 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.02 0.03 0.01 -0.01 -0.03 -0.02 0.01 2 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 6 6 -0.03 0.02 0.02 0.03 -0.01 -0.01 0.03 -0.02 -0.01 7 1 -0.42 -0.24 0.21 -0.33 -0.19 0.16 0.36 0.20 -0.17 8 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 0.01 0.02 0.03 -0.01 -0.03 -0.08 0.04 0.09 17 1 0.00 0.01 0.00 0.00 0.03 0.01 -0.02 -0.16 -0.04 18 1 0.02 0.01 -0.02 0.03 0.01 -0.03 0.08 0.04 -0.09 19 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.02 -0.16 0.04 49 50 51 A A A Frequencies -- 2761.0132 2761.6556 2770.5860 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1147 249.3985 21.1313 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.04 -0.02 0.02 0.01 0.01 -0.01 2 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 6 6 -0.01 0.01 0.00 -0.04 0.02 0.02 0.01 -0.01 -0.01 7 1 -0.10 -0.06 0.05 0.43 0.25 -0.21 -0.16 -0.09 0.08 8 1 0.00 -0.15 0.00 -0.01 0.36 0.00 0.00 -0.20 0.00 9 1 0.00 -0.15 0.00 -0.01 -0.36 0.00 0.00 0.20 0.00 10 1 0.10 -0.06 -0.05 0.43 -0.25 -0.21 -0.16 0.09 0.08 11 6 0.02 0.03 -0.01 -0.01 -0.01 0.01 -0.02 -0.03 0.01 12 6 -0.02 0.03 0.01 -0.01 0.01 0.01 -0.02 0.03 0.01 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.23 0.11 0.26 0.11 -0.05 -0.12 0.23 -0.11 -0.26 17 1 -0.07 -0.56 -0.12 0.03 0.23 0.05 0.06 0.52 0.12 18 1 0.23 0.11 -0.26 0.11 0.05 -0.12 0.23 0.11 -0.26 19 1 0.07 -0.56 0.12 0.03 -0.23 0.05 0.06 -0.52 0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 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 -- 899.994182574.079752756.85647 X 0.99977 0.00000 -0.02126 Y 0.00000 1.00000 0.00000 Z 0.02126 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00528 0.70112 0.65464 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.5 (Joules/Mol) 82.55389 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.94 111.85 140.95 215.71 237.92 (Kelvin) 327.50 347.36 413.89 526.89 590.21 636.67 646.40 699.73 803.36 1019.01 1049.47 1066.58 1169.75 1180.70 1236.66 1286.71 1358.97 1375.30 1376.43 1404.54 1418.12 1474.95 1509.46 1587.71 1676.20 1716.98 1759.91 1825.54 1877.18 1890.73 1949.21 1988.31 2085.26 2204.81 2360.48 2376.88 2488.05 3882.86 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= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095060 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.778 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.372 29.277 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 2.488 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 0.188621D-43 -43.724411 -100.679176 Total V=0 0.613680D+17 16.787942 38.655665 Vib (Bot) 0.243552D-57 -57.613409 -132.659777 Vib (Bot) 1 0.279961D+01 0.447098 1.029481 Vib (Bot) 2 0.265001D+01 0.423248 0.974564 Vib (Bot) 3 0.209578D+01 0.321345 0.739925 Vib (Bot) 4 0.135251D+01 0.131141 0.301964 Vib (Bot) 5 0.122049D+01 0.086535 0.199253 Vib (Bot) 6 0.866184D+00 -0.062390 -0.143658 Vib (Bot) 7 0.811632D+00 -0.090641 -0.208708 Vib (Bot) 8 0.665621D+00 -0.176773 -0.407036 Vib (Bot) 9 0.498428D+00 -0.302398 -0.696297 Vib (Bot) 10 0.431218D+00 -0.365303 -0.841141 Vib (Bot) 11 0.389883D+00 -0.409066 -0.941908 Vib (Bot) 12 0.381930D+00 -0.418016 -0.962517 Vib (Bot) 13 0.342017D+00 -0.465952 -1.072895 Vib (Bot) 14 0.278796D+00 -0.554713 -1.277273 Vib (V=0) 0.792398D+03 2.898943 6.675064 Vib (V=0) 1 0.334391D+01 0.524255 1.207141 Vib (V=0) 2 0.319677D+01 0.504711 1.162141 Vib (V=0) 3 0.265460D+01 0.423999 0.976293 Vib (V=0) 4 0.194197D+01 0.288243 0.663705 Vib (V=0) 5 0.181894D+01 0.259818 0.598253 Vib (V=0) 6 0.150014D+01 0.176131 0.405556 Vib (V=0) 7 0.145328D+01 0.162350 0.373825 Vib (V=0) 8 0.133250D+01 0.124666 0.287054 Vib (V=0) 9 0.120600D+01 0.081346 0.187306 Vib (V=0) 10 0.116026D+01 0.064557 0.148648 Vib (V=0) 11 0.113404D+01 0.054629 0.125788 Vib (V=0) 12 0.112918D+01 0.052764 0.121494 Vib (V=0) 13 0.110579D+01 0.043671 0.100556 Vib (V=0) 14 0.107247D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904658D+06 5.956484 13.715312 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001024 -0.000002426 -0.000000349 2 6 -0.000002125 -0.000000398 0.000001988 3 6 0.000005790 -0.000004878 -0.000002551 4 6 0.000005459 0.000004782 -0.000002465 5 6 -0.000002104 0.000000385 0.000001950 6 6 0.000000996 0.000002428 -0.000000337 7 1 -0.000000078 -0.000000033 -0.000000040 8 1 -0.000000048 -0.000000047 -0.000000092 9 1 -0.000000048 0.000000053 -0.000000086 10 1 -0.000000071 0.000000031 -0.000000039 11 6 -0.000008403 0.000000308 -0.000003859 12 6 -0.000008806 -0.000000319 -0.000004002 13 16 0.000005103 0.000000164 0.000004955 14 8 -0.000000024 -0.000000074 0.000001099 15 8 0.000000853 -0.000000035 -0.000000159 16 1 0.000000744 -0.000000169 0.000001417 17 1 0.000000456 -0.000000318 0.000000507 18 1 0.000000782 0.000000143 0.000001508 19 1 0.000000501 0.000000404 0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008806 RMS 0.000002623 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005017 RMS 0.000001072 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 --- -0.04101 0.00609 0.00668 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01806 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03590 Eigenvalues --- 0.03694 0.04569 0.06616 0.07902 0.10307 Eigenvalues --- 0.10514 0.10922 0.11043 0.11049 0.11630 Eigenvalues --- 0.14792 0.14917 0.15919 0.22737 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35679 0.38932 0.42780 Eigenvalues --- 0.49749 0.52278 0.55779 0.59525 0.63731 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R16 R13 D21 D28 D18 1 -0.52912 -0.52912 -0.29145 0.29144 -0.24289 D31 R22 R21 A29 R7 1 0.24289 -0.11451 -0.11451 0.10810 0.09881 Angle between quadratic step and forces= 115.15 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001948 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R2 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75871 0.00000 0.00000 -0.00001 -0.00001 2.75870 R7 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R8 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R9 2.59702 0.00000 0.00000 0.00001 0.00001 2.59703 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 4.47493 0.00000 0.00000 -0.00010 -0.00010 4.47484 R14 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R15 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R16 4.47493 0.00000 0.00000 -0.00009 -0.00009 4.47484 R17 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R18 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R19 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R20 2.69421 0.00000 0.00000 0.00001 0.00001 2.69421 R21 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68526 R22 4.68529 0.00000 0.00000 -0.00002 -0.00002 4.68526 A1 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A2 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A4 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A5 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A6 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A7 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A8 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A9 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A10 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A11 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A12 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A13 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A14 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A15 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A16 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A18 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A19 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A20 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A21 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A22 1.97791 0.00000 0.00000 -0.00003 -0.00003 1.97789 A23 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A24 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A25 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A26 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A27 1.97791 0.00000 0.00000 -0.00003 -0.00003 1.97789 A28 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A29 1.27898 0.00000 0.00000 0.00002 0.00002 1.27900 A30 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A31 1.86939 0.00000 0.00000 0.00002 0.00002 1.86940 A32 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A33 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A34 1.86939 0.00000 0.00000 0.00002 0.00002 1.86940 A35 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A36 2.24422 0.00000 0.00000 -0.00003 -0.00003 2.24419 A37 2.43124 0.00000 0.00000 0.00001 0.00001 2.43125 A38 2.43125 0.00000 0.00000 0.00000 0.00000 2.43125 A39 1.47364 0.00000 0.00000 0.00002 0.00002 1.47366 A40 1.47364 0.00000 0.00000 0.00001 0.00001 1.47366 A41 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 D1 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D2 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D3 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D4 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D7 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D10 2.98486 0.00000 0.00000 -0.00003 -0.00003 2.98483 D11 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D12 -0.17389 0.00000 0.00000 -0.00003 -0.00003 -0.17392 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.96247 0.00000 0.00000 -0.00003 -0.00003 2.96244 D15 -2.96247 0.00000 0.00000 0.00003 0.00003 -2.96244 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.16298 0.00000 0.00000 0.00001 0.00001 -2.16298 D18 2.68412 0.00000 0.00000 -0.00004 -0.00004 2.68408 D19 -0.09461 0.00000 0.00000 -0.00002 -0.00002 -0.09463 D20 0.79325 0.00000 0.00000 -0.00002 -0.00002 0.79322 D21 -0.64283 0.00000 0.00000 -0.00007 -0.00007 -0.64290 D22 2.86162 0.00000 0.00000 -0.00005 -0.00005 2.86157 D23 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D24 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D25 -2.98486 0.00000 0.00000 0.00003 0.00003 -2.98483 D26 0.17388 0.00000 0.00000 0.00003 0.00003 0.17392 D27 -0.79324 0.00000 0.00000 0.00002 0.00002 -0.79322 D28 0.64283 0.00000 0.00000 0.00007 0.00007 0.64290 D29 -2.86162 0.00000 0.00000 0.00004 0.00004 -2.86157 D30 2.16298 0.00000 0.00000 -0.00001 -0.00001 2.16298 D31 -2.68413 0.00000 0.00000 0.00004 0.00004 -2.68408 D32 0.09461 0.00000 0.00000 0.00001 0.00001 0.09463 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D35 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D38 -1.02174 0.00000 0.00000 -0.00002 -0.00002 -1.02176 D39 2.68151 0.00000 0.00000 0.00001 0.00001 2.68151 D40 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D41 3.06235 0.00000 0.00000 -0.00001 -0.00001 3.06233 D42 1.16086 0.00000 0.00000 -0.00002 -0.00002 1.16084 D43 -1.41907 0.00000 0.00000 0.00000 0.00000 -1.41907 D44 -2.75378 0.00000 0.00000 -0.00001 -0.00001 -2.75379 D45 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D46 1.02173 0.00000 0.00000 0.00002 0.00002 1.02176 D47 -2.68151 0.00000 0.00000 -0.00001 -0.00001 -2.68152 D48 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D49 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D50 -1.16087 0.00000 0.00000 0.00003 0.00003 -1.16084 D51 1.41907 0.00000 0.00000 0.00000 0.00000 1.41907 D52 2.75377 0.00000 0.00000 0.00001 0.00001 2.75379 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000099 0.001800 YES RMS Displacement 0.000019 0.001200 YES Predicted change in Energy= 5.636398D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4598 -DE/DX = 0.0 ! ! R7 R(3,12) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0895 -DE/DX = 0.0 ! ! R13 R(11,13) 2.368 -DE/DX = 0.0 ! ! R14 R(11,16) 1.0859 -DE/DX = 0.0 ! ! R15 R(11,17) 1.084 -DE/DX = 0.0 ! ! R16 R(12,13) 2.368 -DE/DX = 0.0 ! ! R17 R(12,18) 1.0859 -DE/DX = 0.0 ! ! R18 R(12,19) 1.084 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4239 -DE/DX = 0.0 ! ! R20 R(13,15) 1.4257 -DE/DX = 0.0 ! ! R21 R(13,16) 2.4793 -DE/DX = 0.0 ! ! R22 R(13,18) 2.4793 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5942 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.6235 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.7816 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4123 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.4376 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.1426 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9774 -DE/DX = 0.0 ! ! A8 A(2,3,12) 121.3817 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.8144 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9774 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.8144 -DE/DX = 0.0 ! ! A12 A(5,4,11) 121.3817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4123 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.1426 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.4376 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5942 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.7816 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.6235 -DE/DX = 0.0 ! ! A19 A(4,11,13) 91.3514 -DE/DX = 0.0 ! ! A20 A(4,11,16) 124.154 -DE/DX = 0.0 ! ! A21 A(4,11,17) 121.1927 -DE/DX = 0.0 ! ! A22 A(13,11,17) 113.3261 -DE/DX = 0.0 ! ! A23 A(16,11,17) 111.7794 -DE/DX = 0.0 ! ! A24 A(3,12,13) 91.3515 -DE/DX = 0.0 ! ! A25 A(3,12,18) 124.1539 -DE/DX = 0.0 ! ! A26 A(3,12,19) 121.1927 -DE/DX = 0.0 ! ! A27 A(13,12,19) 113.3261 -DE/DX = 0.0 ! ! A28 A(18,12,19) 111.7794 -DE/DX = 0.0 ! ! A29 A(11,13,12) 73.28 -DE/DX = 0.0 ! ! A30 A(11,13,14) 113.5838 -DE/DX = 0.0 ! ! A31 A(11,13,15) 107.108 -DE/DX = 0.0 ! ! A32 A(11,13,18) 67.9872 -DE/DX = 0.0 ! ! A33 A(12,13,14) 113.5841 -DE/DX = 0.0 ! ! A34 A(12,13,15) 107.108 -DE/DX = 0.0 ! ! A35 A(12,13,16) 67.9872 -DE/DX = 0.0 ! ! A36 A(14,13,15) 128.5842 -DE/DX = 0.0 ! ! A37 A(14,13,16) 139.3 -DE/DX = 0.0 ! ! A38 A(14,13,18) 139.3003 -DE/DX = 0.0 ! ! A39 A(15,13,16) 84.4335 -DE/DX = 0.0 ! ! A40 A(15,13,18) 84.4335 -DE/DX = 0.0 ! ! A41 A(16,13,18) 52.2774 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.4898 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.5353 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 178.8018 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.1731 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.7193 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.7193 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.4521 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 171.0199 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.5307 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) -9.9629 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 169.7372 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) -169.7371 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 0.0001 -DE/DX = 0.0 ! ! D17 D(2,3,12,13) -123.9298 -DE/DX = 0.0 ! ! D18 D(2,3,12,18) 153.7889 -DE/DX = 0.0 ! ! D19 D(2,3,12,19) -5.4209 -DE/DX = 0.0 ! ! D20 D(4,3,12,13) 45.4496 -DE/DX = 0.0 ! ! D21 D(4,3,12,18) -36.8316 -DE/DX = 0.0 ! ! D22 D(4,3,12,19) 163.9586 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -1.4521 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.5307 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -171.02 -DE/DX = 0.0 ! ! D26 D(11,4,5,9) 9.9628 -DE/DX = 0.0 ! ! D27 D(3,4,11,13) -45.4496 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 36.8314 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) -163.9585 -DE/DX = 0.0 ! ! D30 D(5,4,11,13) 123.9299 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -153.7891 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) 5.421 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -178.8018 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.5353 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.1731 -DE/DX = 0.0 ! ! D37 D(4,11,13,12) 50.4055 -DE/DX = 0.0 ! ! D38 D(4,11,13,14) -58.5413 -DE/DX = 0.0 ! ! D39 D(4,11,13,15) 153.6391 -DE/DX = 0.0 ! ! D40 D(4,11,13,18) 77.1664 -DE/DX = 0.0 ! ! D41 D(17,11,13,12) 175.4595 -DE/DX = 0.0 ! ! D42 D(17,11,13,14) 66.5126 -DE/DX = 0.0 ! ! D43 D(17,11,13,15) -81.307 -DE/DX = 0.0 ! ! D44 D(17,11,13,18) -157.7797 -DE/DX = 0.0 ! ! D45 D(3,12,13,11) -50.4055 -DE/DX = 0.0 ! ! D46 D(3,12,13,14) 58.541 -DE/DX = 0.0 ! ! D47 D(3,12,13,15) -153.6391 -DE/DX = 0.0 ! ! D48 D(3,12,13,16) -77.1663 -DE/DX = 0.0 ! ! D49 D(19,12,13,11) -175.4595 -DE/DX = 0.0 ! ! D50 D(19,12,13,14) -66.513 -DE/DX = 0.0 ! ! D51 D(19,12,13,15) 81.307 -DE/DX = 0.0 ! ! 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00195,-0.00000100,-0.00000243,0.00000034,0.00000008,0.00000003,0.00000 004,0.00000005,0.00000005,0.00000009,0.00000005,-0.00000005,0.00000009 ,0.00000007,-0.00000003,0.00000004,0.00000840,-0.00000031,0.00000386,0 .00000881,0.00000032,0.00000400,-0.00000510,-0.00000016,-0.00000495,0. 00000002,0.00000007,-0.00000110,-0.00000085,0.00000004,0.00000016,-0.0 0000074,0.00000017,-0.00000142,-0.00000046,0.00000032,-0.00000051,-0.0 0000078,-0.00000014,-0.00000151,-0.00000050,-0.00000040,-0.00000056||| @ The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 19:22:53 2018.