Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 988. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exe rcise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.65227 0.73791 -0.65328 C 0.6496 -0.72921 -0.66018 C 1.79362 -1.41584 -0.0652 C 2.8376 -0.73058 0.45473 C 2.8405 0.7205 0.46128 C 1.79925 1.41459 -0.05232 C -0.47125 1.42738 -1.01271 C -0.47698 -1.41077 -1.02597 H 1.77453 -2.50566 -0.07226 H 3.69965 -1.23972 0.8847 H 3.7046 1.22228 0.89575 H 1.78453 2.50448 -0.04961 H -0.57844 2.48532 -0.80157 H -0.58808 -2.47034 -0.8249 S -1.80989 -0.00156 0.38736 H -1.19452 1.09018 -1.74866 H -1.19664 -1.06476 -1.7616 O -1.40614 -0.01247 1.75131 O -3.11824 0.00239 -0.17601 Add virtual bond connecting atoms S15 and C7 Dist= 4.55D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.54D+00. Add virtual bond connecting atoms S15 and H16 Dist= 4.68D+00. Add virtual bond connecting atoms S15 and H17 Dist= 4.68D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4671 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.461 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3663 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4609 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3666 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3527 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.09 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4511 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3527 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.09 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0841 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.4071 calculate D2E/DX2 analytically ! ! R15 R(7,16) 1.0856 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0842 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.4 calculate D2E/DX2 analytically ! ! R18 R(8,17) 1.0857 calculate D2E/DX2 analytically ! ! R19 R(15,16) 2.4765 calculate D2E/DX2 analytically ! ! R20 R(15,17) 2.4748 calculate D2E/DX2 analytically ! ! R21 R(15,18) 1.4225 calculate D2E/DX2 analytically ! ! R22 R(15,19) 1.4245 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.8077 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1239 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3346 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.8178 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.099 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3434 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.5206 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.9734 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.5002 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6543 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.7058 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.6395 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6546 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.6387 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.7063 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.5225 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.9701 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.5016 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 121.4998 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 90.2711 calculate D2E/DX2 analytically ! ! A21 A(1,7,16) 124.713 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 114.2705 calculate D2E/DX2 analytically ! ! A23 A(13,7,16) 111.671 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 121.4836 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 90.4223 calculate D2E/DX2 analytically ! ! A26 A(2,8,17) 124.67 calculate D2E/DX2 analytically ! ! A27 A(14,8,15) 114.0613 calculate D2E/DX2 analytically ! ! A28 A(14,8,17) 111.6659 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 72.3732 calculate D2E/DX2 analytically ! ! A30 A(7,15,17) 67.1796 calculate D2E/DX2 analytically ! ! A31 A(7,15,18) 113.8546 calculate D2E/DX2 analytically ! ! A32 A(7,15,19) 106.2066 calculate D2E/DX2 analytically ! ! A33 A(8,15,16) 67.2276 calculate D2E/DX2 analytically ! ! A34 A(8,15,18) 113.7355 calculate D2E/DX2 analytically ! ! A35 A(8,15,19) 106.1904 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 51.6005 calculate D2E/DX2 analytically ! ! A37 A(16,15,18) 139.4524 calculate D2E/DX2 analytically ! ! A38 A(16,15,19) 83.4474 calculate D2E/DX2 analytically ! ! A39 A(17,15,18) 139.3747 calculate D2E/DX2 analytically ! ! A40 A(17,15,19) 83.4176 calculate D2E/DX2 analytically ! ! A41 A(18,15,19) 129.7858 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0264 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.3065 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -170.2922 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0121 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.192 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.6703 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 171.387 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -9.4753 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 165.6115 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 46.5997 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,16) -32.3249 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -4.3594 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) -123.3711 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,16) 157.7043 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -1.2301 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.634 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -171.3827 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 9.4814 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -165.6215 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) -46.7647 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) 32.58 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 4.3095 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) 123.1662 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) -157.489 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.2481 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -178.9969 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.6552 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.0998 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0056 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.7682 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.7591 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0035 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.2422 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.6592 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 179.0049 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.0937 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) -51.2423 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,17) -78.0858 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,18) 57.4989 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,19) -153.5008 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,8) -176.3625 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 156.794 calculate D2E/DX2 analytically ! ! D43 D(13,7,15,18) -67.6213 calculate D2E/DX2 analytically ! ! D44 D(13,7,15,19) 81.3789 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) 51.2427 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,16) 78.0454 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,18) -57.6526 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,19) 153.5229 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 176.3604 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -156.837 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,18) 67.4651 calculate D2E/DX2 analytically ! ! D52 D(14,8,15,19) -81.3594 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652270 0.737913 -0.653281 2 6 0 0.649599 -0.729205 -0.660176 3 6 0 1.793620 -1.415841 -0.065203 4 6 0 2.837598 -0.730579 0.454730 5 6 0 2.840497 0.720503 0.461275 6 6 0 1.799247 1.414586 -0.052324 7 6 0 -0.471249 1.427375 -1.012710 8 6 0 -0.476979 -1.410772 -1.025968 9 1 0 1.774533 -2.505655 -0.072258 10 1 0 3.699647 -1.239718 0.884697 11 1 0 3.704598 1.222281 0.895752 12 1 0 1.784525 2.504482 -0.049613 13 1 0 -0.578437 2.485315 -0.801573 14 1 0 -0.588078 -2.470335 -0.824900 15 16 0 -1.809887 -0.001564 0.387357 16 1 0 -1.194523 1.090179 -1.748658 17 1 0 -1.196642 -1.064755 -1.761601 18 8 0 -1.406143 -0.012473 1.751309 19 8 0 -3.118237 0.002392 -0.176013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467137 0.000000 3 C 2.507423 1.460906 0.000000 4 C 2.856539 2.455679 1.352703 0.000000 5 C 2.455784 2.856456 2.436616 1.451100 0.000000 6 C 1.461024 2.507392 2.830462 2.436598 1.352678 7 C 1.366324 2.455894 3.756498 4.214097 3.693232 8 C 2.455798 1.366571 2.465505 3.693447 4.214246 9 H 3.481062 2.183323 1.090004 2.135116 3.439336 10 H 3.944985 3.456884 2.136883 1.089597 2.181718 11 H 3.456996 3.944899 3.396316 2.181708 1.089597 12 H 2.183388 3.481031 3.920365 3.439323 2.135103 13 H 2.142439 3.444010 4.624707 4.856909 4.049501 14 H 3.443947 2.142548 2.713224 4.049625 4.857038 15 S 2.773440 2.770534 3.897467 4.704797 4.706688 16 H 2.175910 2.809935 4.247724 4.942477 4.615393 17 H 2.810064 2.175853 3.455820 4.615072 4.942349 18 O 3.253029 3.248852 3.937974 4.495123 4.498377 19 O 3.871111 3.868622 5.113707 6.033826 6.035589 6 7 8 9 10 6 C 0.000000 7 C 2.465290 0.000000 8 C 3.756572 2.838184 0.000000 9 H 3.920370 4.625658 2.679111 0.000000 10 H 3.396301 5.301878 4.596097 2.494879 0.000000 11 H 2.136865 4.595867 5.302034 4.308097 2.462029 12 H 1.089999 2.678849 4.625677 5.010198 4.308093 13 H 2.713156 1.084115 3.903862 5.565802 5.917886 14 H 4.624803 3.903981 1.084179 2.479848 4.777209 15 S 3.901878 2.407074 2.400000 4.396565 5.668804 16 H 3.456219 1.085562 2.700353 4.955364 6.026266 17 H 4.247836 2.701434 1.085725 3.709172 5.568407 18 O 3.945138 3.253766 3.245282 4.433740 5.322240 19 O 5.117738 3.120446 3.113792 5.499115 7.010812 11 12 13 14 15 11 H 0.000000 12 H 2.494882 0.000000 13 H 4.777087 2.479799 0.000000 14 H 5.918034 5.565889 4.955714 0.000000 15 S 5.671491 4.403522 3.019038 3.009521 0.000000 16 H 5.568819 3.709681 1.795254 3.728051 2.476517 17 H 6.026127 4.955574 3.729186 1.795387 2.474766 18 O 5.326938 4.445081 3.666231 3.653378 1.422495 19 O 7.013408 5.505770 3.606496 3.596823 1.424493 16 17 18 19 16 H 0.000000 17 H 2.154974 0.000000 18 O 3.675649 3.673108 0.000000 19 O 2.712410 2.710243 2.577995 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652270 0.737913 -0.653281 2 6 0 0.649599 -0.729205 -0.660176 3 6 0 1.793620 -1.415841 -0.065203 4 6 0 2.837598 -0.730579 0.454730 5 6 0 2.840497 0.720503 0.461275 6 6 0 1.799247 1.414586 -0.052324 7 6 0 -0.471249 1.427375 -1.012710 8 6 0 -0.476979 -1.410772 -1.025968 9 1 0 1.774533 -2.505655 -0.072258 10 1 0 3.699647 -1.239718 0.884697 11 1 0 3.704598 1.222281 0.895752 12 1 0 1.784525 2.504482 -0.049613 13 1 0 -0.578437 2.485315 -0.801573 14 1 0 -0.588078 -2.470335 -0.824900 15 16 0 -1.809887 -0.001564 0.387357 16 1 0 -1.194523 1.090179 -1.748658 17 1 0 -1.196642 -1.064755 -1.761601 18 8 0 -1.406143 -0.012473 1.751309 19 8 0 -3.118237 0.002392 -0.176013 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9744407 0.7024618 0.6578550 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 337.5259175457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.361792489116E-02 A.U. after 21 cycles NFock= 20 Conv=0.72D-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=1.66D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=8.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=2.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.84D-04 Max=4.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.33D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=6.73D-08 Max=7.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.40D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.86D-09 Max=2.87D-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 -- -1.17792 -1.10886 -1.09302 -1.03210 -0.99882 Alpha occ. eigenvalues -- -0.91175 -0.85760 -0.78175 -0.73633 -0.73061 Alpha occ. eigenvalues -- -0.64129 -0.62064 -0.60255 -0.55263 -0.55238 Alpha occ. eigenvalues -- -0.54179 -0.53772 -0.53231 -0.52064 -0.51061 Alpha occ. eigenvalues -- -0.48248 -0.46642 -0.44268 -0.43352 -0.43040 Alpha occ. eigenvalues -- -0.41480 -0.40155 -0.33029 -0.32972 Alpha virt. eigenvalues -- -0.05258 -0.01500 0.01766 0.02745 0.04314 Alpha virt. eigenvalues -- 0.08165 0.10376 0.12918 0.13315 0.14624 Alpha virt. eigenvalues -- 0.15846 0.17102 0.17733 0.18398 0.19710 Alpha virt. eigenvalues -- 0.19770 0.20264 0.20415 0.20839 0.21372 Alpha virt. eigenvalues -- 0.21489 0.21494 0.22093 0.29317 0.29783 Alpha virt. eigenvalues -- 0.30444 0.30786 0.34163 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.943669 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.943230 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.173679 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124116 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124381 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.173485 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.404776 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.405714 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844146 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849623 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849609 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844185 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834360 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834253 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.713043 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823764 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.823559 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.630718 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.659693 Mulliken charges: 1 1 C 0.056331 2 C 0.056770 3 C -0.173679 4 C -0.124116 5 C -0.124381 6 C -0.173485 7 C -0.404776 8 C -0.405714 9 H 0.155854 10 H 0.150377 11 H 0.150391 12 H 0.155815 13 H 0.165640 14 H 0.165747 15 S 1.286957 16 H 0.176236 17 H 0.176441 18 O -0.630718 19 O -0.659693 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056331 2 C 0.056770 3 C -0.017825 4 C 0.026261 5 C 0.026011 6 C -0.017670 7 C -0.062900 8 C -0.063525 15 S 1.286957 18 O -0.630718 19 O -0.659693 APT charges: 1 1 C 0.056331 2 C 0.056770 3 C -0.173679 4 C -0.124116 5 C -0.124381 6 C -0.173485 7 C -0.404776 8 C -0.405714 9 H 0.155854 10 H 0.150377 11 H 0.150391 12 H 0.155815 13 H 0.165640 14 H 0.165747 15 S 1.286957 16 H 0.176236 17 H 0.176441 18 O -0.630718 19 O -0.659693 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.056331 2 C 0.056770 3 C -0.017825 4 C 0.026261 5 C 0.026011 6 C -0.017670 7 C -0.062900 8 C -0.063525 15 S 1.286957 18 O -0.630718 19 O -0.659693 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2697 Y= 0.0174 Z= -1.9148 Tot= 3.7891 N-N= 3.375259175457D+02 E-N=-6.031613623306D+02 KE=-3.433686741279D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.379 -0.219 80.065 31.345 -0.051 56.424 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 -0.000009598 -0.000003260 0.000000512 2 6 0.000001638 0.000013702 0.000003092 3 6 0.000002051 -0.000009107 -0.000000685 4 6 0.000001751 -0.000001144 -0.000001431 5 6 -0.000000488 0.000001860 -0.000001131 6 6 0.000001113 0.000007839 -0.000001500 7 6 0.002849104 0.003012213 -0.002951053 8 6 0.002933092 -0.003093952 -0.003103239 9 1 -0.000002408 0.000000913 0.000004798 10 1 -0.000000267 0.000002961 -0.000000373 11 1 0.000000246 -0.000003020 -0.000001216 12 1 -0.000002286 -0.000000746 0.000003879 13 1 -0.000005373 0.000002863 -0.000011551 14 1 -0.000007861 -0.000002840 -0.000010039 15 16 -0.005756505 0.000066955 0.006053629 16 1 -0.000001974 0.000013403 0.000000984 17 1 -0.000002164 -0.000012822 -0.000000971 18 8 -0.000003290 0.000003381 0.000009490 19 8 0.000003219 0.000000803 0.000006805 ------------------------------------------------------------------- Cartesian Forces: Max 0.006053629 RMS 0.001471930 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003845153 RMS 0.000583921 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 --- -0.02276 0.00514 0.00588 0.00692 0.00821 Eigenvalues --- 0.00862 0.01055 0.01371 0.01495 0.01604 Eigenvalues --- 0.01725 0.01964 0.02017 0.02226 0.02302 Eigenvalues --- 0.02550 0.02864 0.03012 0.03189 0.03503 Eigenvalues --- 0.03562 0.04261 0.06518 0.07907 0.10197 Eigenvalues --- 0.10356 0.10915 0.11042 0.11054 0.11451 Eigenvalues --- 0.14749 0.14848 0.15960 0.22838 0.23467 Eigenvalues --- 0.25897 0.26182 0.26986 0.27103 0.27501 Eigenvalues --- 0.27974 0.30238 0.36716 0.38636 0.42301 Eigenvalues --- 0.49933 0.52556 0.57378 0.61507 0.64423 Eigenvalues --- 0.70796 Eigenvectors required to have negative eigenvalues: R14 R17 D21 D11 D24 1 -0.51621 -0.51578 0.30534 -0.30446 0.24371 D14 R19 R20 A29 A41 1 -0.24322 -0.12846 -0.12782 0.10371 -0.08458 RFO step: Lambda0=1.194660322D-03 Lambda=-2.82067328D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02334309 RMS(Int)= 0.00066262 Iteration 2 RMS(Cart)= 0.00058759 RMS(Int)= 0.00021858 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00021858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77249 0.00067 0.00000 -0.01517 -0.01540 2.75708 R2 2.76094 -0.00002 0.00000 -0.00750 -0.00754 2.75340 R3 2.58198 0.00035 0.00000 0.01607 0.01601 2.59799 R4 2.76071 -0.00002 0.00000 -0.00734 -0.00738 2.75333 R5 2.58244 0.00036 0.00000 0.01574 0.01564 2.59809 R6 2.55624 0.00003 0.00000 0.00438 0.00442 2.56066 R7 2.05981 0.00000 0.00000 -0.00023 -0.00023 2.05957 R8 2.74218 0.00005 0.00000 -0.00615 -0.00607 2.73611 R9 2.05904 0.00000 0.00000 -0.00012 -0.00012 2.05892 R10 2.55619 0.00003 0.00000 0.00441 0.00446 2.56065 R11 2.05904 0.00000 0.00000 -0.00011 -0.00011 2.05893 R12 2.05980 0.00000 0.00000 -0.00022 -0.00022 2.05957 R13 2.04868 0.00000 0.00000 0.00004 0.00004 2.04872 R14 4.54871 0.00372 0.00000 -0.09441 -0.09461 4.45410 R15 2.05142 -0.00006 0.00000 0.00060 0.00081 2.05222 R16 2.04880 0.00000 0.00000 -0.00004 -0.00004 2.04877 R17 4.53534 0.00385 0.00000 -0.08176 -0.08191 4.45343 R18 2.05172 -0.00007 0.00000 0.00038 0.00053 2.05225 R19 4.67994 0.00096 0.00000 -0.00280 -0.00262 4.67732 R20 4.67663 0.00100 0.00000 0.00016 0.00033 4.67696 R21 2.68813 0.00001 0.00000 0.00390 0.00390 2.69203 R22 2.69190 -0.00001 0.00000 0.00329 0.00329 2.69519 A1 2.05613 -0.00006 0.00000 0.00324 0.00333 2.05946 A2 2.09656 0.00009 0.00000 -0.00696 -0.00755 2.08901 A3 2.11769 0.00000 0.00000 0.00129 0.00170 2.11939 A4 2.05631 -0.00006 0.00000 0.00313 0.00323 2.05954 A5 2.09612 0.00008 0.00000 -0.00664 -0.00727 2.08885 A6 2.11784 0.00001 0.00000 0.00117 0.00160 2.11944 A7 2.12094 -0.00001 0.00000 -0.00215 -0.00227 2.11867 A8 2.04157 0.00001 0.00000 0.00320 0.00325 2.04482 A9 2.12058 0.00000 0.00000 -0.00108 -0.00102 2.11956 A10 2.10581 0.00007 0.00000 -0.00111 -0.00111 2.10471 A11 2.12417 -0.00003 0.00000 -0.00151 -0.00151 2.12265 A12 2.05320 -0.00004 0.00000 0.00262 0.00262 2.05582 A13 2.10582 0.00007 0.00000 -0.00110 -0.00109 2.10473 A14 2.05318 -0.00004 0.00000 0.00263 0.00262 2.05581 A15 2.12418 -0.00003 0.00000 -0.00153 -0.00153 2.12264 A16 2.12097 -0.00001 0.00000 -0.00218 -0.00229 2.11868 A17 2.04151 0.00001 0.00000 0.00324 0.00329 2.04480 A18 2.12060 0.00000 0.00000 -0.00109 -0.00104 2.11956 A19 2.12057 0.00010 0.00000 -0.00629 -0.00628 2.11429 A20 1.57553 0.00070 0.00000 0.02360 0.02387 1.59940 A21 2.17665 0.00010 0.00000 -0.00915 -0.01003 2.16662 A22 1.99440 -0.00021 0.00000 -0.02091 -0.02103 1.97336 A23 1.94903 -0.00002 0.00000 0.00140 0.00091 1.94994 A24 2.12029 0.00010 0.00000 -0.00612 -0.00610 2.11419 A25 1.57817 0.00068 0.00000 0.02128 0.02151 1.59968 A26 2.17590 0.00010 0.00000 -0.00866 -0.00945 2.16645 A27 1.99075 -0.00019 0.00000 -0.01691 -0.01705 1.97370 A28 1.94894 -0.00002 0.00000 0.00144 0.00100 1.94993 A29 1.26315 -0.00083 0.00000 0.02030 0.01991 1.28307 A30 1.17251 -0.00045 0.00000 0.01830 0.01841 1.19092 A31 1.98714 0.00005 0.00000 -0.00766 -0.00754 1.97959 A32 1.85365 0.00021 0.00000 0.02184 0.02158 1.87524 A33 1.17334 -0.00046 0.00000 0.01741 0.01764 1.19099 A34 1.98506 0.00005 0.00000 -0.00485 -0.00471 1.98035 A35 1.85337 0.00021 0.00000 0.02222 0.02197 1.87535 A36 0.90060 -0.00006 0.00000 0.01486 0.01566 0.91626 A37 2.43390 -0.00017 0.00000 -0.00405 -0.00434 2.42957 A38 1.45643 0.00026 0.00000 0.02274 0.02269 1.47912 A39 2.43255 -0.00017 0.00000 -0.00195 -0.00214 2.43041 A40 1.45591 0.00027 0.00000 0.02334 0.02327 1.47919 A41 2.26519 -0.00004 0.00000 -0.02676 -0.02680 2.23839 D1 0.00046 0.00000 0.00000 -0.00072 -0.00072 -0.00026 D2 2.97241 0.00020 0.00000 -0.01586 -0.01570 2.95671 D3 -2.97216 -0.00020 0.00000 0.01498 0.01483 -2.95733 D4 -0.00021 0.00000 0.00000 -0.00015 -0.00015 -0.00036 D5 0.02080 -0.00006 0.00000 0.00535 0.00536 0.02616 D6 -3.13584 -0.00006 0.00000 0.00266 0.00268 -3.13316 D7 2.99127 0.00015 0.00000 -0.01140 -0.01141 2.97985 D8 -0.16538 0.00015 0.00000 -0.01408 -0.01410 -0.17947 D9 2.89047 0.00022 0.00000 -0.03678 -0.03667 2.85380 D10 0.81332 -0.00005 0.00000 -0.02565 -0.02552 0.78780 D11 -0.56418 0.00094 0.00000 -0.09456 -0.09421 -0.65839 D12 -0.07609 0.00001 0.00000 -0.02066 -0.02068 -0.09677 D13 -2.15323 -0.00026 0.00000 -0.00953 -0.00954 -2.16277 D14 2.75246 0.00074 0.00000 -0.07844 -0.07823 2.67423 D15 -0.02147 0.00006 0.00000 -0.00432 -0.00433 -0.02580 D16 3.13521 0.00006 0.00000 -0.00170 -0.00171 3.13350 D17 -2.99119 -0.00015 0.00000 0.01181 0.01182 -2.97937 D18 0.16548 -0.00015 0.00000 0.01444 0.01445 0.17993 D19 -2.89064 -0.00020 0.00000 0.03669 0.03656 -2.85408 D20 -0.81620 0.00009 0.00000 0.02886 0.02869 -0.78751 D21 0.56863 -0.00097 0.00000 0.09072 0.09040 0.65903 D22 0.07521 0.00000 0.00000 0.02116 0.02118 0.09639 D23 2.14966 0.00028 0.00000 0.01334 0.01331 2.16296 D24 -2.74870 -0.00077 0.00000 0.07520 0.07501 -2.67369 D25 0.02178 -0.00006 0.00000 0.00486 0.00486 0.02665 D26 -3.12409 -0.00002 0.00000 0.00402 0.00402 -3.12006 D27 -3.13557 -0.00006 0.00000 0.00216 0.00216 -3.13341 D28 0.00174 -0.00002 0.00000 0.00131 0.00132 0.00306 D29 0.00010 0.00000 0.00000 -0.00019 -0.00019 -0.00009 D30 3.13755 0.00004 0.00000 -0.00096 -0.00096 3.13658 D31 -3.13739 -0.00004 0.00000 0.00063 0.00063 -3.13675 D32 0.00006 0.00000 0.00000 -0.00014 -0.00014 -0.00008 D33 -0.02168 0.00006 0.00000 -0.00497 -0.00497 -0.02665 D34 3.13564 0.00006 0.00000 -0.00221 -0.00221 3.13343 D35 3.12423 0.00002 0.00000 -0.00418 -0.00418 3.12005 D36 -0.00164 0.00002 0.00000 -0.00141 -0.00141 -0.00305 D37 -0.89435 0.00052 0.00000 0.01783 0.01787 -0.87648 D38 -1.36285 0.00056 0.00000 0.01847 0.01861 -1.34424 D39 1.00355 0.00027 0.00000 0.02117 0.02111 1.02465 D40 -2.67910 0.00054 0.00000 -0.00495 -0.00520 -2.68429 D41 -3.07811 0.00009 0.00000 0.01868 0.01887 -3.05923 D42 2.73657 0.00012 0.00000 0.01932 0.01961 2.75619 D43 -1.18021 -0.00016 0.00000 0.02202 0.02211 -1.15810 D44 1.42033 0.00011 0.00000 -0.00410 -0.00419 1.41614 D45 0.89435 -0.00052 0.00000 -0.01787 -0.01795 0.87640 D46 1.36215 -0.00055 0.00000 -0.01778 -0.01802 1.34412 D47 -1.00623 -0.00027 0.00000 -0.01752 -0.01754 -1.02377 D48 2.67948 -0.00054 0.00000 0.00438 0.00460 2.68408 D49 3.07807 -0.00009 0.00000 -0.01860 -0.01876 3.05931 D50 -2.73732 -0.00012 0.00000 -0.01850 -0.01883 -2.75615 D51 1.17749 0.00017 0.00000 -0.01824 -0.01835 1.15914 D52 -1.41999 -0.00011 0.00000 0.00366 0.00379 -1.41620 Item Value Threshold Converged? Maximum Force 0.003845 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.111134 0.001800 NO RMS Displacement 0.023352 0.001200 NO Predicted change in Energy= 4.842486D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657421 0.732848 -0.646249 2 6 0 0.655565 -0.726116 -0.653857 3 6 0 1.797648 -1.414731 -0.067080 4 6 0 2.848261 -0.729170 0.445127 5 6 0 2.850031 0.718696 0.452897 6 6 0 1.801167 1.412302 -0.051995 7 6 0 -0.485276 1.417062 -0.987077 8 6 0 -0.489134 -1.403667 -1.001418 9 1 0 1.778419 -2.504424 -0.073146 10 1 0 3.713016 -1.240467 0.866864 11 1 0 3.716000 1.223313 0.880161 12 1 0 1.784625 2.502042 -0.046377 13 1 0 -0.604229 2.466591 -0.742763 14 1 0 -0.610635 -2.455461 -0.768247 15 16 0 -1.812946 0.001376 0.350317 16 1 0 -1.171241 1.106257 -1.769525 17 1 0 -1.174132 -1.082985 -1.780743 18 8 0 -1.429138 -0.005373 1.722184 19 8 0 -3.129464 0.006036 -0.198229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458985 0.000000 3 C 2.499529 1.457001 0.000000 4 C 2.851031 2.452691 1.355041 0.000000 5 C 2.452725 2.850977 2.435034 1.447887 0.000000 6 C 1.457035 2.499495 2.827075 2.435044 1.355036 7 C 1.374799 2.450667 3.751958 4.215447 3.699394 8 C 2.450598 1.374848 2.470320 3.699411 4.215386 9 H 3.473473 2.181836 1.089880 2.136515 3.437088 10 H 3.939561 3.453282 2.138049 1.089536 2.180465 11 H 3.453315 3.939512 3.396559 2.180462 1.089539 12 H 2.181853 3.473444 3.916849 3.437096 2.136514 13 H 2.146379 3.433419 4.614133 4.852181 4.051747 14 H 3.433390 2.146388 2.715619 4.051707 4.852080 15 S 2.762410 2.762454 3.900765 4.719061 4.718943 16 H 2.178346 2.817716 4.250647 4.942658 4.610856 17 H 2.817607 2.178305 3.446473 4.610784 4.942579 18 O 3.241632 3.242072 3.949672 4.522268 4.521798 19 O 3.881943 3.882021 5.129544 6.057032 6.056915 6 7 8 9 10 6 C 0.000000 7 C 2.470268 0.000000 8 C 3.751875 2.820769 0.000000 9 H 3.916849 4.619269 2.686103 0.000000 10 H 3.396565 5.303321 4.601649 2.494769 0.000000 11 H 2.138041 4.601613 5.303255 4.308020 2.463817 12 H 1.089880 2.685991 4.619160 5.006542 4.308024 13 H 2.715624 1.084135 3.880599 5.553052 5.913694 14 H 4.614044 3.880727 1.084160 2.488603 4.779515 15 S 3.900561 2.357010 2.356653 4.399575 5.687288 16 H 3.446561 1.085989 2.712006 4.961372 6.026079 17 H 4.250579 2.711948 1.086005 3.695123 5.560471 18 O 3.948719 3.202233 3.202631 4.444873 5.357124 19 O 5.129336 3.099195 3.098987 5.514107 7.036173 11 12 13 14 15 11 H 0.000000 12 H 2.494761 0.000000 13 H 4.779540 2.488540 0.000000 14 H 5.913578 5.552946 4.922122 0.000000 15 S 5.687100 4.399228 2.955182 2.955129 0.000000 16 H 5.560545 3.695213 1.796177 3.742014 2.475131 17 H 6.026011 4.961318 3.741881 1.796209 2.474942 18 O 5.356409 4.443333 3.587066 3.588193 1.424561 19 O 7.035984 5.513744 3.567585 3.567687 1.426235 16 17 18 19 16 H 0.000000 17 H 2.189272 0.000000 18 O 3.673454 3.673796 0.000000 19 O 2.741185 2.741102 2.565000 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656161 0.729187 -0.645384 2 6 0 0.656302 -0.729798 -0.644812 3 6 0 1.801950 -1.413549 -0.059296 4 6 0 2.853882 -0.723691 0.444362 5 6 0 2.853670 0.724196 0.444015 6 6 0 1.801599 1.413526 -0.060062 7 6 0 -0.488997 1.409917 -0.984929 8 6 0 -0.488991 -1.410852 -0.983454 9 1 0 1.784211 -2.503285 -0.059173 10 1 0 3.721220 -1.231432 0.865088 11 1 0 3.720833 1.232385 0.864572 12 1 0 1.783565 2.503257 -0.060473 13 1 0 -0.608320 2.460635 -0.745968 14 1 0 -0.607986 -2.461487 -0.743855 15 16 0 -1.808715 -0.000063 0.366292 16 1 0 -1.178012 1.093791 -1.762551 17 1 0 -1.177904 -1.095481 -1.761494 18 8 0 -1.418782 0.001405 1.736448 19 8 0 -3.127672 -0.000279 -0.176382 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0132970 0.7017716 0.6547693 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 337.8400499518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003090 -0.000174 -0.000445 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.397299630276E-02 A.U. after 17 cycles NFock= 16 Conv=0.52D-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 0.001588266 -0.001219456 0.000670227 2 6 0.001540833 0.001209108 0.000678019 3 6 -0.000533141 0.000021187 -0.000453239 4 6 0.000289804 0.000614992 0.000123082 5 6 0.000290950 -0.000617367 0.000118465 6 6 -0.000539414 -0.000017309 -0.000465692 7 6 -0.002308843 0.000132983 0.000612272 8 6 -0.002251744 -0.000150497 0.000575946 9 1 -0.000007154 0.000011113 0.000009379 10 1 -0.000014987 0.000008629 0.000009384 11 1 -0.000015567 -0.000008793 0.000009505 12 1 -0.000006682 -0.000010834 0.000009334 13 1 0.000068699 0.000055443 -0.000056527 14 1 0.000056140 -0.000039122 -0.000044309 15 16 0.001366422 0.000027173 -0.001005855 16 1 0.000204522 0.000077510 -0.000318613 17 1 0.000193089 -0.000076251 -0.000309691 18 8 -0.000104413 -0.000011385 -0.000182646 19 8 0.000183221 -0.000007124 0.000020959 ------------------------------------------------------------------- Cartesian Forces: Max 0.002308843 RMS 0.000663900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001480991 RMS 0.000274695 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 --- -0.03265 0.00514 0.00588 0.00694 0.00820 Eigenvalues --- 0.00862 0.01055 0.01371 0.01596 0.01606 Eigenvalues --- 0.01726 0.01964 0.02036 0.02226 0.02302 Eigenvalues --- 0.02550 0.02864 0.03012 0.03182 0.03502 Eigenvalues --- 0.03583 0.04307 0.06510 0.07892 0.10182 Eigenvalues --- 0.10355 0.10915 0.11042 0.11054 0.11446 Eigenvalues --- 0.14748 0.14846 0.15955 0.22830 0.23458 Eigenvalues --- 0.25895 0.26181 0.26980 0.27101 0.27500 Eigenvalues --- 0.27974 0.30225 0.36600 0.38635 0.42298 Eigenvalues --- 0.49933 0.52551 0.57374 0.61371 0.64423 Eigenvalues --- 0.70791 Eigenvectors required to have negative eigenvalues: R14 R17 D11 D21 D14 1 -0.52339 -0.52026 -0.30078 0.30023 -0.24750 D24 R19 R20 A29 R5 1 0.24691 -0.11499 -0.11402 0.10693 0.08438 RFO step: Lambda0=1.015185682D-04 Lambda=-3.06920950D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00507816 RMS(Int)= 0.00002836 Iteration 2 RMS(Cart)= 0.00002943 RMS(Int)= 0.00001050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75708 -0.00074 0.00000 0.00201 0.00200 2.75908 R2 2.75340 -0.00041 0.00000 0.00068 0.00068 2.75407 R3 2.59799 0.00148 0.00000 -0.00132 -0.00133 2.59666 R4 2.75333 -0.00040 0.00000 0.00073 0.00073 2.75406 R5 2.59809 0.00146 0.00000 -0.00138 -0.00139 2.59670 R6 2.56066 0.00031 0.00000 -0.00033 -0.00033 2.56033 R7 2.05957 -0.00001 0.00000 0.00003 0.00003 2.05961 R8 2.73611 -0.00052 0.00000 0.00026 0.00026 2.73637 R9 2.05892 -0.00001 0.00000 0.00000 0.00000 2.05892 R10 2.56065 0.00031 0.00000 -0.00033 -0.00032 2.56032 R11 2.05893 -0.00001 0.00000 -0.00001 -0.00001 2.05892 R12 2.05957 -0.00001 0.00000 0.00003 0.00003 2.05961 R13 2.04872 0.00003 0.00000 -0.00028 -0.00028 2.04843 R14 4.45410 -0.00088 0.00000 0.02549 0.02549 4.47959 R15 2.05222 0.00004 0.00000 -0.00024 -0.00023 2.05199 R16 2.04877 0.00002 0.00000 -0.00033 -0.00033 2.04844 R17 4.45343 -0.00088 0.00000 0.02558 0.02558 4.47901 R18 2.05225 0.00004 0.00000 -0.00025 -0.00025 2.05201 R19 4.67732 -0.00004 0.00000 0.00989 0.00989 4.68721 R20 4.67696 -0.00004 0.00000 0.01015 0.01016 4.68712 R21 2.69203 -0.00020 0.00000 -0.00144 -0.00144 2.69059 R22 2.69519 -0.00018 0.00000 -0.00117 -0.00117 2.69402 A1 2.05946 0.00010 0.00000 -0.00047 -0.00047 2.05899 A2 2.08901 -0.00008 0.00000 0.00266 0.00263 2.09163 A3 2.11939 -0.00002 0.00000 -0.00108 -0.00107 2.11831 A4 2.05954 0.00009 0.00000 -0.00055 -0.00055 2.05900 A5 2.08885 -0.00007 0.00000 0.00280 0.00277 2.09162 A6 2.11944 -0.00002 0.00000 -0.00113 -0.00112 2.11832 A7 2.11867 0.00001 0.00000 0.00048 0.00047 2.11914 A8 2.04482 -0.00001 0.00000 -0.00038 -0.00038 2.04445 A9 2.11956 0.00000 0.00000 -0.00009 -0.00009 2.11947 A10 2.10471 -0.00010 0.00000 0.00007 0.00007 2.10477 A11 2.12265 0.00006 0.00000 0.00011 0.00011 2.12276 A12 2.05582 0.00005 0.00000 -0.00017 -0.00017 2.05564 A13 2.10473 -0.00010 0.00000 0.00005 0.00005 2.10477 A14 2.05581 0.00005 0.00000 -0.00017 -0.00017 2.05564 A15 2.12264 0.00006 0.00000 0.00012 0.00012 2.12276 A16 2.11868 0.00001 0.00000 0.00046 0.00046 2.11914 A17 2.04480 -0.00001 0.00000 -0.00036 -0.00036 2.04444 A18 2.11956 0.00000 0.00000 -0.00009 -0.00009 2.11947 A19 2.11429 -0.00003 0.00000 0.00111 0.00112 2.11541 A20 1.59940 -0.00021 0.00000 -0.00612 -0.00611 1.59329 A21 2.16662 -0.00023 0.00000 0.00041 0.00037 2.16700 A22 1.97336 0.00017 0.00000 0.00558 0.00557 1.97894 A23 1.94994 0.00013 0.00000 0.00115 0.00113 1.95107 A24 2.11419 -0.00002 0.00000 0.00121 0.00121 2.11540 A25 1.59968 -0.00021 0.00000 -0.00630 -0.00629 1.59339 A26 2.16645 -0.00022 0.00000 0.00054 0.00051 2.16696 A27 1.97370 0.00016 0.00000 0.00506 0.00505 1.97875 A28 1.94993 0.00013 0.00000 0.00115 0.00113 1.95107 A29 1.28307 0.00041 0.00000 -0.00492 -0.00494 1.27813 A30 1.19092 0.00019 0.00000 -0.00523 -0.00522 1.18570 A31 1.97959 0.00002 0.00000 0.00391 0.00391 1.98351 A32 1.87524 -0.00014 0.00000 -0.00748 -0.00750 1.86773 A33 1.19099 0.00019 0.00000 -0.00526 -0.00525 1.18574 A34 1.98035 0.00001 0.00000 0.00283 0.00284 1.98319 A35 1.87535 -0.00015 0.00000 -0.00764 -0.00766 1.86769 A36 0.91626 0.00003 0.00000 -0.00463 -0.00459 0.91166 A37 2.42957 0.00006 0.00000 0.00250 0.00249 2.43206 A38 1.47912 -0.00010 0.00000 -0.00711 -0.00712 1.47200 A39 2.43041 0.00005 0.00000 0.00135 0.00135 2.43176 A40 1.47919 -0.00010 0.00000 -0.00721 -0.00722 1.47197 A41 2.23839 0.00003 0.00000 0.00705 0.00705 2.24544 D1 -0.00026 0.00000 0.00000 0.00031 0.00031 0.00005 D2 2.95671 -0.00001 0.00000 0.00683 0.00684 2.96355 D3 -2.95733 0.00002 0.00000 -0.00613 -0.00614 -2.96347 D4 -0.00036 0.00000 0.00000 0.00039 0.00039 0.00003 D5 0.02616 0.00000 0.00000 -0.00092 -0.00092 0.02524 D6 -3.13316 0.00001 0.00000 -0.00027 -0.00027 -3.13343 D7 2.97985 -0.00002 0.00000 0.00605 0.00605 2.98590 D8 -0.17947 -0.00001 0.00000 0.00670 0.00670 -0.17278 D9 2.85380 0.00001 0.00000 0.00941 0.00942 2.86322 D10 0.78780 -0.00005 0.00000 0.00649 0.00650 0.79430 D11 -0.65839 -0.00038 0.00000 0.01876 0.01877 -0.63962 D12 -0.09677 0.00001 0.00000 0.00266 0.00266 -0.09411 D13 -2.16277 -0.00004 0.00000 -0.00026 -0.00026 -2.16303 D14 2.67423 -0.00037 0.00000 0.01201 0.01201 2.68624 D15 -0.02580 -0.00001 0.00000 0.00049 0.00049 -0.02531 D16 3.13350 -0.00002 0.00000 -0.00013 -0.00014 3.13336 D17 -2.97937 0.00001 0.00000 -0.00659 -0.00658 -2.98595 D18 0.17993 0.00000 0.00000 -0.00721 -0.00721 0.17273 D19 -2.85408 0.00000 0.00000 -0.00914 -0.00915 -2.86323 D20 -0.78751 0.00004 0.00000 -0.00695 -0.00696 -0.79447 D21 0.65903 0.00037 0.00000 -0.01923 -0.01924 0.63978 D22 0.09639 0.00000 0.00000 -0.00231 -0.00231 0.09408 D23 2.16296 0.00004 0.00000 -0.00012 -0.00012 2.16284 D24 -2.67369 0.00037 0.00000 -0.01240 -0.01240 -2.68609 D25 0.02665 0.00000 0.00000 -0.00071 -0.00071 0.02594 D26 -3.12006 -0.00001 0.00000 -0.00069 -0.00069 -3.12075 D27 -3.13341 0.00001 0.00000 -0.00006 -0.00006 -3.13347 D28 0.00306 0.00000 0.00000 -0.00004 -0.00004 0.00302 D29 -0.00009 0.00000 0.00000 0.00010 0.00010 0.00001 D30 3.13658 -0.00001 0.00000 0.00012 0.00012 3.13670 D31 -3.13675 0.00001 0.00000 0.00008 0.00008 -3.13667 D32 -0.00008 0.00000 0.00000 0.00010 0.00010 0.00001 D33 -0.02665 0.00000 0.00000 0.00072 0.00072 -0.02593 D34 3.13343 -0.00001 0.00000 0.00005 0.00005 3.13348 D35 3.12005 0.00001 0.00000 0.00071 0.00071 3.12076 D36 -0.00305 0.00000 0.00000 0.00003 0.00003 -0.00301 D37 -0.87648 -0.00018 0.00000 -0.00392 -0.00390 -0.88038 D38 -1.34424 -0.00012 0.00000 -0.00307 -0.00307 -1.34731 D39 1.02465 -0.00003 0.00000 -0.00319 -0.00319 1.02146 D40 -2.68429 -0.00015 0.00000 0.00381 0.00378 -2.68051 D41 -3.05923 -0.00009 0.00000 -0.00374 -0.00372 -3.06295 D42 2.75619 -0.00003 0.00000 -0.00289 -0.00288 2.75331 D43 -1.15810 0.00006 0.00000 -0.00301 -0.00301 -1.16111 D44 1.41614 -0.00006 0.00000 0.00398 0.00397 1.42010 D45 0.87640 0.00018 0.00000 0.00400 0.00399 0.88039 D46 1.34412 0.00012 0.00000 0.00318 0.00317 1.34730 D47 -1.02377 0.00002 0.00000 0.00191 0.00191 -1.02186 D48 2.68408 0.00016 0.00000 -0.00352 -0.00350 2.68058 D49 3.05931 0.00009 0.00000 0.00365 0.00363 3.06295 D50 -2.75615 0.00003 0.00000 0.00283 0.00282 -2.75333 D51 1.15914 -0.00007 0.00000 0.00156 0.00156 1.16070 D52 -1.41620 0.00007 0.00000 -0.00387 -0.00385 -1.42005 Item Value Threshold Converged? Maximum Force 0.001481 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.024172 0.001800 NO RMS Displacement 0.005079 0.001200 NO Predicted change in Energy= 3.555802D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655711 0.733481 -0.645107 2 6 0 0.653744 -0.726542 -0.652666 3 6 0 1.796729 -1.414696 -0.066146 4 6 0 2.847227 -0.729183 0.445897 5 6 0 2.849200 0.718823 0.453360 6 6 0 1.800575 1.412436 -0.051559 7 6 0 -0.482688 1.420576 -0.991642 8 6 0 -0.486510 -1.406933 -1.006326 9 1 0 1.777523 -2.504408 -0.071958 10 1 0 3.711970 -1.240343 0.867820 11 1 0 3.715332 1.223248 0.880507 12 1 0 1.784340 2.502198 -0.046144 13 1 0 -0.597713 2.472241 -0.755441 14 1 0 -0.604388 -2.460678 -0.781039 15 16 0 -1.815337 0.001300 0.360747 16 1 0 -1.174038 1.103596 -1.766666 17 1 0 -1.176868 -1.080108 -1.778151 18 8 0 -1.431279 -0.006754 1.731746 19 8 0 -3.127570 0.005874 -0.196390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460044 0.000000 3 C 2.500356 1.457387 0.000000 4 C 2.851739 2.453205 1.354866 0.000000 5 C 2.453209 2.851736 2.435053 1.448027 0.000000 6 C 1.457392 2.500356 2.827172 2.435052 1.354864 7 C 1.374095 2.452855 3.753804 4.216196 3.698914 8 C 2.452860 1.374113 2.469247 3.698932 4.216217 9 H 3.474318 2.181950 1.089897 2.136320 3.437101 10 H 3.940260 3.453783 2.137952 1.089534 2.180477 11 H 3.453787 3.940256 3.396459 2.180477 1.089534 12 H 2.181953 3.474317 3.916964 3.437100 2.136319 13 H 2.146284 3.436411 4.617008 4.853859 4.051775 14 H 3.436419 2.146300 2.714869 4.051801 4.853889 15 S 2.766570 2.766427 3.903114 4.720207 4.720309 16 H 2.177811 2.816236 4.249590 4.942174 4.611183 17 H 2.816246 2.177812 3.447491 4.611169 4.942167 18 O 3.248523 3.248205 3.954080 4.525585 4.525840 19 O 3.878656 3.878525 5.126763 6.054010 6.054110 6 7 8 9 10 6 C 0.000000 7 C 2.469233 0.000000 8 C 3.753822 2.827549 0.000000 9 H 3.916965 4.621673 2.683904 0.000000 10 H 3.396458 5.304077 4.600805 2.494619 0.000000 11 H 2.137951 4.600788 5.304099 4.307866 2.463626 12 H 1.089896 2.683894 4.621690 5.006677 4.307865 13 H 2.714852 1.083985 3.888869 5.556611 5.915372 14 H 4.617033 3.888868 1.083987 2.485600 4.779006 15 S 3.903347 2.370496 2.370187 4.401641 5.687699 16 H 3.447505 1.085865 2.711746 4.959984 6.025582 17 H 4.249595 2.711808 1.085874 3.697046 5.561256 18 O 3.954637 3.217753 3.217162 4.448374 5.359208 19 O 5.126988 3.103097 3.102775 5.511527 7.033129 11 12 13 14 15 11 H 0.000000 12 H 2.494619 0.000000 13 H 4.778982 2.485594 0.000000 14 H 5.915405 5.556638 4.932990 0.000000 15 S 5.687847 4.402013 2.972210 2.971768 0.000000 16 H 5.561275 3.697064 1.796640 3.741659 2.480364 17 H 6.025573 4.959992 3.741730 1.796647 2.480316 18 O 5.359582 4.449262 3.609203 3.608265 1.423799 19 O 7.033279 5.511902 3.577105 3.576609 1.425615 16 17 18 19 16 H 0.000000 17 H 2.183736 0.000000 18 O 3.679394 3.679156 0.000000 19 O 2.736247 2.736158 2.568126 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656087 0.730302 -0.645082 2 6 0 0.655934 -0.729742 -0.645540 3 6 0 1.801464 -1.413613 -0.058974 4 6 0 2.852565 -0.724312 0.446706 5 6 0 2.852738 0.723714 0.447126 6 6 0 1.801796 1.413559 -0.058139 7 6 0 -0.484165 1.414287 -0.991676 8 6 0 -0.484474 -1.413262 -0.992606 9 1 0 1.783611 -2.503363 -0.059435 10 1 0 3.719157 -1.232338 0.868618 11 1 0 3.719458 1.231288 0.869322 12 1 0 1.784206 2.503313 -0.057973 13 1 0 -0.599834 2.466945 -0.760259 14 1 0 -0.600379 -2.466045 -0.761862 15 16 0 -1.811139 -0.000051 0.371424 16 1 0 -1.177339 1.092682 -1.763157 17 1 0 -1.177456 -1.091054 -1.764021 18 8 0 -1.423136 -0.000958 1.741336 19 8 0 -3.124972 0.000181 -0.181950 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0034725 0.7009796 0.6546211 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 337.6842103785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000423 0.000405 0.000042 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400046099577E-02 A.U. after 16 cycles NFock= 15 Conv=0.27D-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 -0.000256811 0.000213117 -0.000106526 2 6 -0.000260322 -0.000215323 -0.000111751 3 6 0.000096028 -0.000010018 0.000080793 4 6 -0.000048897 -0.000107427 -0.000018733 5 6 -0.000048113 0.000107813 -0.000017708 6 6 0.000096036 0.000009051 0.000081673 7 6 0.000424282 0.000015032 -0.000146444 8 6 0.000428267 -0.000012441 -0.000147474 9 1 0.000000933 -0.000001794 -0.000001855 10 1 0.000002985 -0.000001208 -0.000001534 11 1 0.000002935 0.000001168 -0.000001579 12 1 0.000000933 0.000001776 -0.000001746 13 1 -0.000016860 -0.000010704 0.000012172 14 1 -0.000015347 0.000010374 0.000011344 15 16 -0.000297907 -0.000003849 0.000200479 16 1 -0.000049275 -0.000020195 0.000068470 17 1 -0.000047796 0.000019027 0.000068924 18 8 0.000028448 0.000003589 0.000028541 19 8 -0.000039520 0.000002013 0.000002954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428267 RMS 0.000123178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235080 RMS 0.000050088 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 --- -0.04081 0.00515 0.00588 0.00698 0.00827 Eigenvalues --- 0.00862 0.01055 0.01371 0.01584 0.01604 Eigenvalues --- 0.01734 0.01964 0.02120 0.02226 0.02303 Eigenvalues --- 0.02550 0.02864 0.03020 0.03198 0.03503 Eigenvalues --- 0.03600 0.04345 0.06513 0.07898 0.10220 Eigenvalues --- 0.10355 0.10915 0.11042 0.11054 0.11448 Eigenvalues --- 0.14749 0.14847 0.15958 0.22833 0.23460 Eigenvalues --- 0.25895 0.26181 0.26981 0.27102 0.27500 Eigenvalues --- 0.27974 0.30224 0.36590 0.38635 0.42297 Eigenvalues --- 0.49933 0.52550 0.57376 0.61351 0.64423 Eigenvalues --- 0.70791 Eigenvectors required to have negative eigenvalues: R14 R17 D21 D11 D24 1 -0.52573 -0.52516 0.29782 -0.29754 0.24570 D14 R20 R19 A29 R5 1 -0.24548 -0.11087 -0.11085 0.11005 0.09145 RFO step: Lambda0=3.515615732D-06 Lambda=-1.06707798D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00089122 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75908 0.00014 0.00000 -0.00037 -0.00037 2.75871 R2 2.75407 0.00008 0.00000 -0.00016 -0.00016 2.75391 R3 2.59666 -0.00023 0.00000 0.00035 0.00035 2.59701 R4 2.75406 0.00008 0.00000 -0.00015 -0.00015 2.75391 R5 2.59670 -0.00024 0.00000 0.00032 0.00032 2.59702 R6 2.56033 -0.00005 0.00000 0.00008 0.00008 2.56041 R7 2.05961 0.00000 0.00000 -0.00001 -0.00001 2.05960 R8 2.73637 0.00010 0.00000 -0.00008 -0.00008 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56032 -0.00005 0.00000 0.00009 0.00009 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05961 0.00000 0.00000 -0.00001 -0.00001 2.05960 R13 2.04843 -0.00001 0.00000 0.00004 0.00004 2.04847 R14 4.47959 0.00019 0.00000 -0.00456 -0.00456 4.47503 R15 2.05199 0.00000 0.00000 0.00005 0.00005 2.05203 R16 2.04844 -0.00001 0.00000 0.00003 0.00003 2.04847 R17 4.47901 0.00019 0.00000 -0.00403 -0.00403 4.47497 R18 2.05201 0.00000 0.00000 0.00003 0.00003 2.05204 R19 4.68721 0.00000 0.00000 -0.00189 -0.00189 4.68532 R20 4.68712 0.00000 0.00000 -0.00181 -0.00181 4.68531 R21 2.69059 0.00004 0.00000 0.00025 0.00025 2.69084 R22 2.69402 0.00004 0.00000 0.00018 0.00018 2.69420 A1 2.05899 -0.00002 0.00000 0.00010 0.00010 2.05909 A2 2.09163 0.00001 0.00000 -0.00046 -0.00046 2.09117 A3 2.11831 0.00001 0.00000 0.00019 0.00019 2.11851 A4 2.05900 -0.00002 0.00000 0.00010 0.00010 2.05909 A5 2.09162 0.00001 0.00000 -0.00045 -0.00046 2.09116 A6 2.11832 0.00001 0.00000 0.00019 0.00019 2.11851 A7 2.11914 0.00000 0.00000 -0.00009 -0.00009 2.11905 A8 2.04445 0.00000 0.00000 0.00008 0.00008 2.04452 A9 2.11947 0.00000 0.00000 0.00002 0.00002 2.11949 A10 2.10477 0.00002 0.00000 -0.00001 -0.00001 2.10477 A11 2.12276 -0.00001 0.00000 -0.00003 -0.00003 2.12273 A12 2.05564 -0.00001 0.00000 0.00004 0.00004 2.05568 A13 2.10477 0.00002 0.00000 -0.00001 -0.00001 2.10477 A14 2.05564 -0.00001 0.00000 0.00004 0.00004 2.05568 A15 2.12276 -0.00001 0.00000 -0.00003 -0.00003 2.12273 A16 2.11914 0.00000 0.00000 -0.00010 -0.00010 2.11905 A17 2.04444 0.00000 0.00000 0.00008 0.00008 2.04452 A18 2.11947 0.00000 0.00000 0.00001 0.00001 2.11949 A19 2.11541 0.00000 0.00000 -0.00019 -0.00019 2.11522 A20 1.59329 0.00005 0.00000 0.00107 0.00107 1.59436 A21 2.16700 0.00005 0.00000 -0.00010 -0.00010 2.16690 A22 1.97894 -0.00004 0.00000 -0.00101 -0.00101 1.97793 A23 1.95107 -0.00002 0.00000 -0.00015 -0.00015 1.95092 A24 2.11540 0.00000 0.00000 -0.00019 -0.00019 2.11521 A25 1.59339 0.00005 0.00000 0.00099 0.00099 1.59438 A26 2.16696 0.00005 0.00000 -0.00007 -0.00007 2.16689 A27 1.97875 -0.00003 0.00000 -0.00081 -0.00081 1.97793 A28 1.95107 -0.00002 0.00000 -0.00014 -0.00014 1.95092 A29 1.27813 -0.00008 0.00000 0.00084 0.00084 1.27897 A30 1.18570 -0.00003 0.00000 0.00089 0.00089 1.18659 A31 1.98351 -0.00001 0.00000 -0.00111 -0.00111 1.98240 A32 1.86773 0.00003 0.00000 0.00164 0.00164 1.86937 A33 1.18574 -0.00003 0.00000 0.00086 0.00086 1.18659 A34 1.98319 -0.00001 0.00000 -0.00075 -0.00075 1.98243 A35 1.86769 0.00003 0.00000 0.00168 0.00168 1.86937 A36 0.91166 0.00000 0.00000 0.00074 0.00074 0.91241 A37 2.43206 -0.00002 0.00000 -0.00083 -0.00083 2.43123 A38 1.47200 0.00002 0.00000 0.00162 0.00162 1.47363 A39 2.43176 -0.00001 0.00000 -0.00049 -0.00049 2.43126 A40 1.47197 0.00002 0.00000 0.00166 0.00166 1.47362 A41 2.24544 0.00000 0.00000 -0.00120 -0.00120 2.24424 D1 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D2 2.96355 0.00000 0.00000 -0.00107 -0.00107 2.96249 D3 -2.96347 0.00000 0.00000 0.00098 0.00098 -2.96250 D4 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D5 0.02524 0.00000 0.00000 0.00010 0.00010 0.02535 D6 -3.13343 0.00000 0.00000 0.00003 0.00003 -3.13340 D7 2.98590 0.00000 0.00000 -0.00101 -0.00101 2.98489 D8 -0.17278 0.00000 0.00000 -0.00108 -0.00108 -0.17386 D9 2.86322 0.00000 0.00000 -0.00158 -0.00158 2.86164 D10 0.79430 0.00001 0.00000 -0.00104 -0.00104 0.79326 D11 -0.63962 0.00008 0.00000 -0.00315 -0.00315 -0.64277 D12 -0.09411 -0.00001 0.00000 -0.00051 -0.00051 -0.09461 D13 -2.16303 0.00000 0.00000 0.00004 0.00004 -2.16300 D14 2.68624 0.00008 0.00000 -0.00207 -0.00207 2.68417 D15 -0.02531 0.00000 0.00000 -0.00003 -0.00003 -0.02534 D16 3.13336 0.00000 0.00000 0.00004 0.00004 3.13340 D17 -2.98595 0.00000 0.00000 0.00107 0.00107 -2.98488 D18 0.17273 0.00000 0.00000 0.00114 0.00114 0.17387 D19 -2.86323 0.00000 0.00000 0.00158 0.00158 -2.86165 D20 -0.79447 0.00000 0.00000 0.00121 0.00121 -0.79326 D21 0.63978 -0.00008 0.00000 0.00302 0.00302 0.64280 D22 0.09408 0.00000 0.00000 0.00052 0.00052 0.09460 D23 2.16284 0.00000 0.00000 0.00015 0.00015 2.16299 D24 -2.68609 -0.00008 0.00000 0.00195 0.00195 -2.68414 D25 0.02594 0.00000 0.00000 0.00007 0.00007 0.02600 D26 -3.12075 0.00000 0.00000 0.00007 0.00007 -3.12068 D27 -3.13347 0.00000 0.00000 -0.00001 -0.00001 -3.13348 D28 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D29 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D30 3.13670 0.00000 0.00000 -0.00001 -0.00001 3.13669 D31 -3.13667 0.00000 0.00000 -0.00002 -0.00002 -3.13669 D32 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D33 -0.02593 0.00000 0.00000 -0.00007 -0.00007 -0.02600 D34 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D35 3.12076 0.00000 0.00000 -0.00008 -0.00008 3.12068 D36 -0.00301 0.00000 0.00000 -0.00001 -0.00001 -0.00302 D37 -0.88038 0.00004 0.00000 0.00063 0.00064 -0.87975 D38 -1.34731 0.00002 0.00000 0.00050 0.00050 -1.34681 D39 1.02146 0.00000 0.00000 0.00029 0.00029 1.02175 D40 -2.68051 0.00003 0.00000 -0.00098 -0.00098 -2.68149 D41 -3.06295 0.00002 0.00000 0.00060 0.00060 -3.06235 D42 2.75331 0.00001 0.00000 0.00046 0.00047 2.75377 D43 -1.16111 -0.00002 0.00000 0.00026 0.00026 -1.16085 D44 1.42010 0.00001 0.00000 -0.00101 -0.00101 1.41909 D45 0.88039 -0.00004 0.00000 -0.00065 -0.00065 0.87975 D46 1.34730 -0.00002 0.00000 -0.00049 -0.00049 1.34681 D47 -1.02186 0.00000 0.00000 0.00015 0.00015 -1.02171 D48 2.68058 -0.00003 0.00000 0.00092 0.00092 2.68150 D49 3.06295 -0.00002 0.00000 -0.00060 -0.00060 3.06235 D50 -2.75333 -0.00001 0.00000 -0.00044 -0.00044 -2.75377 D51 1.16070 0.00002 0.00000 0.00020 0.00020 1.16089 D52 -1.42005 -0.00001 0.00000 0.00097 0.00097 -1.41908 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.004007 0.001800 NO RMS Displacement 0.000891 0.001200 YES Predicted change in Energy= 1.224418D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656007 0.733330 -0.645253 2 6 0 0.654086 -0.726497 -0.652861 3 6 0 1.796917 -1.414725 -0.066325 4 6 0 2.847402 -0.729181 0.445820 5 6 0 2.849307 0.718783 0.453370 6 6 0 1.800638 1.412393 -0.051586 7 6 0 -0.483179 1.419937 -0.990898 8 6 0 -0.486908 -1.406458 -1.005622 9 1 0 1.777742 -2.504432 -0.072220 10 1 0 3.712138 -1.240361 0.867732 11 1 0 3.715380 1.223258 0.880579 12 1 0 1.784332 2.502149 -0.046118 13 1 0 -0.598919 2.471234 -0.753320 14 1 0 -0.605416 -2.459869 -0.779022 15 16 0 -1.815004 0.001400 0.358848 16 1 0 -1.173547 1.103933 -1.767228 17 1 0 -1.176415 -1.080563 -1.778623 18 8 0 -1.430401 -0.006222 1.729832 19 8 0 -3.128200 0.006017 -0.196265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459849 0.000000 3 C 2.500195 1.457307 0.000000 4 C 2.851594 2.453109 1.354910 0.000000 5 C 2.453110 2.851592 2.435049 1.447985 0.000000 6 C 1.457309 2.500194 2.827159 2.435050 1.354910 7 C 1.374279 2.452513 3.753529 4.216116 3.699052 8 C 2.452512 1.374283 2.469454 3.699055 4.216116 9 H 3.474156 2.181925 1.089892 2.136365 3.437093 10 H 3.940117 3.453685 2.137975 1.089534 2.180463 11 H 3.453687 3.940115 3.396481 2.180463 1.089534 12 H 2.181926 3.474155 3.916947 3.437094 2.136365 13 H 2.146352 3.435928 4.616565 4.853630 4.051845 14 H 3.435928 2.146354 2.715044 4.051847 4.853630 15 S 2.765834 2.765826 3.902839 4.720100 4.720103 16 H 2.177944 2.816475 4.249749 4.942258 4.611155 17 H 2.816471 2.177943 3.447366 4.611151 4.942254 18 O 3.246701 3.246708 3.952929 4.524484 4.524477 19 O 3.879535 3.879528 5.127588 6.054800 6.054803 6 7 8 9 10 6 C 0.000000 7 C 2.469450 0.000000 8 C 3.753528 2.826436 0.000000 9 H 3.916947 4.621299 2.684292 0.000000 10 H 3.396481 5.303996 4.600982 2.494649 0.000000 11 H 2.137975 4.600978 5.303996 4.307892 2.463654 12 H 1.089892 2.684288 4.621297 5.006654 4.307893 13 H 2.715042 1.084004 3.887505 5.556048 5.915147 14 H 4.616565 3.887509 1.084005 2.486161 4.779150 15 S 3.902849 2.368084 2.368054 4.401459 5.687726 16 H 3.447369 1.085889 2.711749 4.960187 6.025666 17 H 4.249745 2.711750 1.085891 3.696790 5.561176 18 O 3.952915 3.214581 3.214584 4.447542 5.358361 19 O 5.127599 3.102700 3.102670 5.512350 7.033901 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 4.779147 2.486157 0.000000 14 H 5.915147 5.556048 4.931174 0.000000 15 S 5.687731 4.401474 2.969152 2.969124 0.000000 16 H 5.561180 3.696793 1.796585 3.741658 2.479364 17 H 6.025662 4.960184 3.741659 1.796587 2.479359 18 O 5.358350 4.447520 3.604885 3.604905 1.423929 19 O 7.033907 5.512367 3.575593 3.575561 1.425712 16 17 18 19 16 H 0.000000 17 H 2.184528 0.000000 18 O 3.678022 3.678040 0.000000 19 O 2.737520 2.737512 2.567590 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656048 0.729923 -0.645262 2 6 0 0.656044 -0.729925 -0.645256 3 6 0 1.801642 -1.413583 -0.058774 4 6 0 2.852832 -0.723998 0.446452 5 6 0 2.852836 0.723987 0.446450 6 6 0 1.801651 1.413576 -0.058780 7 6 0 -0.485140 1.413221 -0.990860 8 6 0 -0.485157 -1.413214 -0.990843 9 1 0 1.783898 -2.503330 -0.058929 10 1 0 3.719581 -1.231834 0.868274 11 1 0 3.719586 1.231820 0.868271 12 1 0 1.783913 2.503324 -0.058940 13 1 0 -0.601525 2.465590 -0.758399 14 1 0 -0.601544 -2.465584 -0.758382 15 16 0 -1.810793 -0.000005 0.370483 16 1 0 -1.177544 1.092266 -1.763337 17 1 0 -1.177543 -1.092262 -1.763338 18 8 0 -1.421838 0.000029 1.740260 19 8 0 -3.125746 -0.000008 -0.180473 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052588 0.7011174 0.6546350 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 337.7112744249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000196 -0.000091 -0.000024 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173601497E-02 A.U. after 14 cycles NFock= 13 Conv=0.95D-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 -0.000008164 0.000007748 -0.000003879 2 6 -0.000010521 -0.000008321 -0.000004541 3 6 0.000003615 -0.000000703 0.000003530 4 6 -0.000001749 -0.000004073 -0.000000609 5 6 -0.000001592 0.000004058 -0.000000523 6 6 0.000003444 0.000000600 0.000003204 7 6 0.000013453 0.000000517 -0.000006380 8 6 0.000016342 -0.000000612 -0.000007378 9 1 0.000000069 -0.000000079 -0.000000147 10 1 0.000000140 -0.000000055 -0.000000071 11 1 0.000000116 0.000000049 -0.000000060 12 1 0.000000074 0.000000093 -0.000000114 13 1 -0.000000695 -0.000000303 0.000000566 14 1 -0.000001016 0.000000872 0.000000951 15 16 -0.000009223 0.000001021 0.000008542 16 1 -0.000001326 -0.000000479 0.000002327 17 1 -0.000001629 0.000000344 0.000002968 18 8 0.000000172 -0.000000502 0.000001824 19 8 -0.000001512 -0.000000174 -0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016342 RMS 0.000004514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009040 RMS 0.000001841 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 --- -0.03886 0.00514 0.00588 0.00693 0.00828 Eigenvalues --- 0.00860 0.01055 0.01371 0.01504 0.01603 Eigenvalues --- 0.01735 0.01964 0.02143 0.02226 0.02304 Eigenvalues --- 0.02550 0.02864 0.03024 0.03207 0.03503 Eigenvalues --- 0.03595 0.04324 0.06511 0.07897 0.10234 Eigenvalues --- 0.10355 0.10915 0.11042 0.11055 0.11448 Eigenvalues --- 0.14749 0.14847 0.15958 0.22832 0.23462 Eigenvalues --- 0.25896 0.26181 0.26983 0.27102 0.27500 Eigenvalues --- 0.27974 0.30229 0.36632 0.38635 0.42298 Eigenvalues --- 0.49933 0.52551 0.57375 0.61383 0.64423 Eigenvalues --- 0.70792 Eigenvectors required to have negative eigenvalues: R17 R14 D21 D11 D24 1 -0.52741 -0.52528 0.29665 -0.29542 0.24164 D14 R20 R19 A29 R5 1 -0.24072 -0.11768 -0.11661 0.10936 0.08935 RFO step: Lambda0=4.921843374D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003438 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 2.75871 0.00001 0.00000 -0.00001 -0.00001 2.75870 R2 2.75391 0.00000 0.00000 -0.00001 -0.00001 2.75391 R3 2.59701 -0.00001 0.00000 0.00002 0.00002 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47503 0.00001 0.00000 -0.00019 -0.00019 4.47484 R15 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R16 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R17 4.47497 0.00001 0.00000 -0.00015 -0.00015 4.47483 R18 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R19 4.68532 0.00000 0.00000 -0.00005 -0.00005 4.68527 R20 4.68531 0.00000 0.00000 -0.00004 -0.00004 4.68527 R21 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R22 2.69420 0.00000 0.00000 0.00001 0.00001 2.69421 A1 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A2 2.09117 0.00000 0.00000 -0.00002 -0.00002 2.09115 A3 2.11851 0.00000 0.00000 0.00001 0.00001 2.11851 A4 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09116 0.00000 0.00000 -0.00002 -0.00002 2.09115 A6 2.11851 0.00000 0.00000 0.00001 0.00001 2.11851 A7 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A20 1.59436 0.00000 0.00000 0.00004 0.00004 1.59440 A21 2.16690 0.00000 0.00000 -0.00001 -0.00001 2.16690 A22 1.97793 0.00000 0.00000 -0.00005 -0.00005 1.97788 A23 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A24 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11521 A25 1.59438 0.00000 0.00000 0.00003 0.00003 1.59441 A26 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A27 1.97793 0.00000 0.00000 -0.00005 -0.00005 1.97788 A28 1.95092 0.00000 0.00000 -0.00001 -0.00001 1.95092 A29 1.27897 0.00000 0.00000 0.00003 0.00003 1.27900 A30 1.18659 0.00000 0.00000 0.00003 0.00003 1.18662 A31 1.98240 0.00000 0.00000 0.00002 0.00002 1.98243 A32 1.86937 0.00000 0.00000 0.00003 0.00003 1.86940 A33 1.18659 0.00000 0.00000 0.00003 0.00003 1.18662 A34 1.98243 0.00000 0.00000 -0.00002 -0.00002 1.98241 A35 1.86937 0.00000 0.00000 0.00003 0.00003 1.86940 A36 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 A37 2.43123 0.00000 0.00000 0.00003 0.00003 2.43126 A38 1.47363 0.00000 0.00000 0.00003 0.00003 1.47366 A39 2.43126 0.00000 0.00000 -0.00002 -0.00002 2.43125 A40 1.47362 0.00000 0.00000 0.00003 0.00003 1.47365 A41 2.24424 0.00000 0.00000 -0.00005 -0.00005 2.24419 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.96249 0.00000 0.00000 -0.00005 -0.00005 2.96244 D3 -2.96250 0.00000 0.00000 0.00006 0.00006 -2.96244 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.02535 0.00000 0.00000 0.00000 0.00000 0.02534 D6 -3.13340 0.00000 0.00000 -0.00001 -0.00001 -3.13341 D7 2.98489 0.00000 0.00000 -0.00006 -0.00006 2.98483 D8 -0.17386 0.00000 0.00000 -0.00006 -0.00006 -0.17392 D9 2.86164 0.00000 0.00000 -0.00007 -0.00007 2.86157 D10 0.79326 0.00000 0.00000 -0.00004 -0.00004 0.79322 D11 -0.64277 0.00000 0.00000 -0.00014 -0.00014 -0.64290 D12 -0.09461 0.00000 0.00000 -0.00002 -0.00002 -0.09463 D13 -2.16300 0.00000 0.00000 0.00002 0.00002 -2.16298 D14 2.68417 0.00000 0.00000 -0.00008 -0.00008 2.68408 D15 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D16 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D17 -2.98488 0.00000 0.00000 0.00005 0.00005 -2.98483 D18 0.17387 0.00000 0.00000 0.00006 0.00006 0.17392 D19 -2.86165 0.00000 0.00000 0.00008 0.00008 -2.86157 D20 -0.79326 0.00000 0.00000 0.00004 0.00004 -0.79322 D21 0.64280 0.00000 0.00000 0.00011 0.00011 0.64291 D22 0.09460 0.00000 0.00000 0.00003 0.00003 0.09463 D23 2.16299 0.00000 0.00000 -0.00001 -0.00001 2.16297 D24 -2.68414 0.00000 0.00000 0.00006 0.00006 -2.68408 D25 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D26 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D27 -3.13348 0.00000 0.00000 -0.00001 -0.00001 -3.13349 D28 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D31 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D34 3.13348 0.00000 0.00000 0.00000 0.00000 3.13349 D35 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D36 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D37 -0.87975 0.00000 0.00000 0.00002 0.00002 -0.87973 D38 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D39 1.02175 0.00000 0.00000 0.00000 0.00000 1.02175 D40 -2.68149 0.00000 0.00000 -0.00002 -0.00002 -2.68151 D41 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D42 2.75377 0.00000 0.00000 0.00002 0.00002 2.75379 D43 -1.16085 0.00000 0.00000 0.00000 0.00000 -1.16085 D44 1.41909 0.00000 0.00000 -0.00001 -0.00001 1.41908 D45 0.87975 0.00000 0.00000 -0.00002 -0.00002 0.87973 D46 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D47 -1.02171 0.00000 0.00000 -0.00006 -0.00006 -1.02177 D48 2.68150 0.00000 0.00000 0.00002 0.00002 2.68151 D49 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D50 -2.75377 0.00000 0.00000 -0.00002 -0.00002 -2.75379 D51 1.16089 0.00000 0.00000 -0.00006 -0.00006 1.16083 D52 -1.41908 0.00000 0.00000 0.00001 0.00001 -1.41907 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000165 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy= 1.737867D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.084 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3681 -DE/DX = 0.0 ! ! R15 R(7,16) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,14) 1.084 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3681 -DE/DX = 0.0 ! ! R18 R(8,17) 1.0859 -DE/DX = 0.0 ! ! R19 R(15,16) 2.4794 -DE/DX = 0.0 ! ! R20 R(15,17) 2.4794 -DE/DX = 0.0 ! ! R21 R(15,18) 1.4239 -DE/DX = 0.0 ! ! R22 R(15,19) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9772 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8152 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3814 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9774 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8148 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3815 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4124 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1426 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6236 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7816 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7816 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6236 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4124 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1425 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.1929 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3502 -DE/DX = 0.0 ! ! A21 A(1,7,16) 124.1543 -DE/DX = 0.0 ! ! A22 A(13,7,15) 113.3272 -DE/DX = 0.0 ! ! A23 A(13,7,16) 111.7795 -DE/DX = 0.0 ! ! A24 A(2,8,14) 121.1928 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.351 -DE/DX = 0.0 ! ! A26 A(2,8,17) 124.1538 -DE/DX = 0.0 ! ! A27 A(14,8,15) 113.3271 -DE/DX = 0.0 ! ! A28 A(14,8,17) 111.7796 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.2794 -DE/DX = 0.0 ! ! A30 A(7,15,17) 67.9864 -DE/DX = 0.0 ! ! A31 A(7,15,18) 113.5833 -DE/DX = 0.0 ! ! A32 A(7,15,19) 107.107 -DE/DX = 0.0 ! ! A33 A(8,15,16) 67.9868 -DE/DX = 0.0 ! ! A34 A(8,15,18) 113.5851 -DE/DX = 0.0 ! ! A35 A(8,15,19) 107.1069 -DE/DX = 0.0 ! ! A36 A(16,15,17) 52.277 -DE/DX = 0.0 ! ! A37 A(16,15,18) 139.2992 -DE/DX = 0.0 ! ! A38 A(16,15,19) 84.4325 -DE/DX = 0.0 ! ! A39 A(17,15,18) 139.3012 -DE/DX = 0.0 ! ! A40 A(17,15,19) 84.4324 -DE/DX = 0.0 ! ! A41 A(18,15,19) 128.5855 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.738 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.7386 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4522 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.5306 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.0215 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -9.9613 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 163.9598 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 45.4503 -DE/DX = 0.0 ! ! D11 D(2,1,7,16) -36.8278 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -5.421 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -123.9305 -DE/DX = 0.0 ! ! D14 D(6,1,7,16) 153.7914 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.452 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.5308 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.021 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 9.9618 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -163.9604 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -45.4505 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) 36.8295 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 5.4202 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 123.93 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) -153.7899 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.4898 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.8019 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.5352 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.1732 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0001 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.7192 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.7194 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0001 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.5352 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 178.8019 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.1731 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -50.4058 -DE/DX = 0.0 ! ! D38 D(1,7,15,17) -77.1666 -DE/DX = 0.0 ! ! D39 D(1,7,15,18) 58.542 -DE/DX = 0.0 ! ! D40 D(1,7,15,19) -153.6382 -DE/DX = 0.0 ! ! D41 D(13,7,15,8) -175.4597 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 157.7795 -DE/DX = 0.0 ! ! D43 D(13,7,15,18) -66.5119 -DE/DX = 0.0 ! ! D44 D(13,7,15,19) 81.3079 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) 50.4058 -DE/DX = 0.0 ! ! D46 D(2,8,15,16) 77.1664 -DE/DX = 0.0 ! ! D47 D(2,8,15,18) -58.5397 -DE/DX = 0.0 ! ! D48 D(2,8,15,19) 153.6384 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 175.4599 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -157.7795 -DE/DX = 0.0 ! ! D51 D(14,8,15,18) 66.5144 -DE/DX = 0.0 ! ! D52 D(14,8,15,19) -81.3075 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656007 0.733330 -0.645253 2 6 0 0.654086 -0.726497 -0.652861 3 6 0 1.796917 -1.414725 -0.066325 4 6 0 2.847402 -0.729181 0.445820 5 6 0 2.849307 0.718783 0.453370 6 6 0 1.800638 1.412393 -0.051586 7 6 0 -0.483179 1.419937 -0.990898 8 6 0 -0.486908 -1.406458 -1.005622 9 1 0 1.777742 -2.504432 -0.072220 10 1 0 3.712138 -1.240361 0.867732 11 1 0 3.715380 1.223258 0.880579 12 1 0 1.784332 2.502149 -0.046118 13 1 0 -0.598919 2.471234 -0.753320 14 1 0 -0.605416 -2.459869 -0.779022 15 16 0 -1.815004 0.001400 0.358848 16 1 0 -1.173547 1.103933 -1.767228 17 1 0 -1.176415 -1.080563 -1.778623 18 8 0 -1.430401 -0.006222 1.729832 19 8 0 -3.128200 0.006017 -0.196265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459849 0.000000 3 C 2.500195 1.457307 0.000000 4 C 2.851594 2.453109 1.354910 0.000000 5 C 2.453110 2.851592 2.435049 1.447985 0.000000 6 C 1.457309 2.500194 2.827159 2.435050 1.354910 7 C 1.374279 2.452513 3.753529 4.216116 3.699052 8 C 2.452512 1.374283 2.469454 3.699055 4.216116 9 H 3.474156 2.181925 1.089892 2.136365 3.437093 10 H 3.940117 3.453685 2.137975 1.089534 2.180463 11 H 3.453687 3.940115 3.396481 2.180463 1.089534 12 H 2.181926 3.474155 3.916947 3.437094 2.136365 13 H 2.146352 3.435928 4.616565 4.853630 4.051845 14 H 3.435928 2.146354 2.715044 4.051847 4.853630 15 S 2.765834 2.765826 3.902839 4.720100 4.720103 16 H 2.177944 2.816475 4.249749 4.942258 4.611155 17 H 2.816471 2.177943 3.447366 4.611151 4.942254 18 O 3.246701 3.246708 3.952929 4.524484 4.524477 19 O 3.879535 3.879528 5.127588 6.054800 6.054803 6 7 8 9 10 6 C 0.000000 7 C 2.469450 0.000000 8 C 3.753528 2.826436 0.000000 9 H 3.916947 4.621299 2.684292 0.000000 10 H 3.396481 5.303996 4.600982 2.494649 0.000000 11 H 2.137975 4.600978 5.303996 4.307892 2.463654 12 H 1.089892 2.684288 4.621297 5.006654 4.307893 13 H 2.715042 1.084004 3.887505 5.556048 5.915147 14 H 4.616565 3.887509 1.084005 2.486161 4.779150 15 S 3.902849 2.368084 2.368054 4.401459 5.687726 16 H 3.447369 1.085889 2.711749 4.960187 6.025666 17 H 4.249745 2.711750 1.085891 3.696790 5.561176 18 O 3.952915 3.214581 3.214584 4.447542 5.358361 19 O 5.127599 3.102700 3.102670 5.512350 7.033901 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 4.779147 2.486157 0.000000 14 H 5.915147 5.556048 4.931174 0.000000 15 S 5.687731 4.401474 2.969152 2.969124 0.000000 16 H 5.561180 3.696793 1.796585 3.741658 2.479364 17 H 6.025662 4.960184 3.741659 1.796587 2.479359 18 O 5.358350 4.447520 3.604885 3.604905 1.423929 19 O 7.033907 5.512367 3.575593 3.575561 1.425712 16 17 18 19 16 H 0.000000 17 H 2.184528 0.000000 18 O 3.678022 3.678040 0.000000 19 O 2.737520 2.737512 2.567590 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656048 0.729923 -0.645262 2 6 0 0.656044 -0.729925 -0.645256 3 6 0 1.801642 -1.413583 -0.058774 4 6 0 2.852832 -0.723998 0.446452 5 6 0 2.852836 0.723987 0.446450 6 6 0 1.801651 1.413576 -0.058780 7 6 0 -0.485140 1.413221 -0.990860 8 6 0 -0.485157 -1.413214 -0.990843 9 1 0 1.783898 -2.503330 -0.058929 10 1 0 3.719581 -1.231834 0.868274 11 1 0 3.719586 1.231820 0.868271 12 1 0 1.783913 2.503324 -0.058940 13 1 0 -0.601525 2.465590 -0.758399 14 1 0 -0.601544 -2.465584 -0.758382 15 16 0 -1.810793 -0.000005 0.370483 16 1 0 -1.177544 1.092266 -1.763337 17 1 0 -1.177543 -1.092262 -1.763338 18 8 0 -1.421838 0.000029 1.740260 19 8 0 -3.125746 -0.000008 -0.180473 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052588 0.7011174 0.6546350 ********************************************************************** 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 -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -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 0.10205 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 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 0.30213 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948783 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948792 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172171 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125512 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125511 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172172 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412621 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412616 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844513 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834116 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834117 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659681 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 0.824297 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643888 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.672854 Mulliken charges: 1 1 C 0.051217 2 C 0.051208 3 C -0.172171 4 C -0.125512 5 C -0.125511 6 C -0.172172 7 C -0.412621 8 C -0.412616 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155487 13 H 0.165884 14 H 0.165883 15 S 1.340319 16 H 0.175703 17 H 0.175703 18 O -0.643888 19 O -0.672854 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051217 2 C 0.051208 3 C -0.016685 4 C 0.024715 5 C 0.024716 6 C -0.016686 7 C -0.071034 8 C -0.071030 15 S 1.340319 18 O -0.643888 19 O -0.672854 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2224 Y= -0.0001 Z= -1.9529 Tot= 3.7680 N-N= 3.377112744249D+02 E-N=-6.035214919622D+02 KE=-3.434124219002D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RPM6|ZDO|C8H8O2S1|KK3015|20-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,0.6560067947,0.7333304508,-0.6 452526759|C,0.6540856831,-0.7264973042,-0.6528607678|C,1.7969166483,-1 .414724997,-0.0663251553|C,2.8474016458,-0.729180793,0.4458199371|C,2. 8493069997,0.7187831136,0.4533696771|C,1.8006382748,1.4123934884,-0.05 1585699|C,-0.4831790937,1.4199373427,-0.9908975194|C,-0.4869079704,-1. 406457727,-1.0056217831|H,1.7777419717,-2.504431952,-0.0722202368|H,3. 7121379746,-1.2403607939,0.8677324178|H,3.7153796368,1.2232578826,0.88 05789278|H,1.7843324515,2.5021493592,-0.0461177672|H,-0.5989191063,2.4 712342339,-0.7533201706|H,-0.6054156335,-2.4598686562,-0.7790224048|S, -1.8150041094,0.0013998204,0.3588482697|H,-1.1735469939,1.1039332842,- 1.7672278992|H,-1.1764151939,-1.0805627178,-1.7786228798|O,-1.43040143 16,-0.0062215845,1.7298322783|O,-3.1281995485,0.0060165498,-0.19626454 89||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=9.523e-009|RM SF=4.514e-006|Dipole=1.2702265,0.002279,-0.7642879|PG=C01 [X(C8H8O2S1) ]||@ SUCCESS IS NEVER CERTAIN, FAILURE IS NEVER FINAL. Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 12:50:46 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6560067947,0.7333304508,-0.6452526759 C,0,0.6540856831,-0.7264973042,-0.6528607678 C,0,1.7969166483,-1.414724997,-0.0663251553 C,0,2.8474016458,-0.729180793,0.4458199371 C,0,2.8493069997,0.7187831136,0.4533696771 C,0,1.8006382748,1.4123934884,-0.051585699 C,0,-0.4831790937,1.4199373427,-0.9908975194 C,0,-0.4869079704,-1.406457727,-1.0056217831 H,0,1.7777419717,-2.504431952,-0.0722202368 H,0,3.7121379746,-1.2403607939,0.8677324178 H,0,3.7153796368,1.2232578826,0.8805789278 H,0,1.7843324515,2.5021493592,-0.0461177672 H,0,-0.5989191063,2.4712342339,-0.7533201706 H,0,-0.6054156335,-2.4598686562,-0.7790224048 S,0,-1.8150041094,0.0013998204,0.3588482697 H,0,-1.1735469939,1.1039332842,-1.7672278992 H,0,-1.1764151939,-1.0805627178,-1.7786228798 O,0,-1.4304014316,-0.0062215845,1.7298322783 O,0,-3.1281995485,0.0060165498,-0.1962645489 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.084 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3681 calculate D2E/DX2 analytically ! ! R15 R(7,16) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.084 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3681 calculate D2E/DX2 analytically ! ! R18 R(8,17) 1.0859 calculate D2E/DX2 analytically ! ! R19 R(15,16) 2.4794 calculate D2E/DX2 analytically ! ! R20 R(15,17) 2.4794 calculate D2E/DX2 analytically ! ! R21 R(15,18) 1.4239 calculate D2E/DX2 analytically ! ! R22 R(15,19) 1.4257 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9772 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8152 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3814 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9774 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8148 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3815 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4124 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1426 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4376 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5942 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6236 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7816 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5942 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7816 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6236 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4124 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1425 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4376 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 121.1929 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3502 calculate D2E/DX2 analytically ! ! A21 A(1,7,16) 124.1543 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 113.3272 calculate D2E/DX2 analytically ! ! A23 A(13,7,16) 111.7795 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 121.1928 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 91.351 calculate D2E/DX2 analytically ! ! A26 A(2,8,17) 124.1538 calculate D2E/DX2 analytically ! ! A27 A(14,8,15) 113.3271 calculate D2E/DX2 analytically ! ! A28 A(14,8,17) 111.7796 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 73.2794 calculate D2E/DX2 analytically ! ! A30 A(7,15,17) 67.9864 calculate D2E/DX2 analytically ! ! A31 A(7,15,18) 113.5833 calculate D2E/DX2 analytically ! ! A32 A(7,15,19) 107.107 calculate D2E/DX2 analytically ! ! A33 A(8,15,16) 67.9868 calculate D2E/DX2 analytically ! ! A34 A(8,15,18) 113.5851 calculate D2E/DX2 analytically ! ! A35 A(8,15,19) 107.1069 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 52.277 calculate D2E/DX2 analytically ! ! A37 A(16,15,18) 139.2992 calculate D2E/DX2 analytically ! ! A38 A(16,15,19) 84.4325 calculate D2E/DX2 analytically ! ! A39 A(17,15,18) 139.3012 calculate D2E/DX2 analytically ! ! A40 A(17,15,19) 84.4324 calculate D2E/DX2 analytically ! ! A41 A(18,15,19) 128.5855 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.738 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.7386 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0004 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.4522 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.5306 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 171.0215 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -9.9613 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 163.9598 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 45.4503 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,16) -36.8278 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -5.421 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) -123.9305 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,16) 153.7914 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -1.452 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.5308 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -171.021 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 9.9618 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -163.9604 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) -45.4505 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) 36.8295 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 5.4202 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) 123.93 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) -153.7899 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.4898 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -178.8019 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.5352 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.1732 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0001 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.7192 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.7194 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0001 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.4898 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.5352 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 178.8019 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.1731 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) -50.4058 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,17) -77.1666 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,18) 58.542 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,19) -153.6382 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,8) -175.4597 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 157.7795 calculate D2E/DX2 analytically ! ! D43 D(13,7,15,18) -66.5119 calculate D2E/DX2 analytically ! ! D44 D(13,7,15,19) 81.3079 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) 50.4058 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,16) 77.1664 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,18) -58.5397 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,19) 153.6384 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 175.4599 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -157.7795 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,18) 66.5144 calculate D2E/DX2 analytically ! ! D52 D(14,8,15,19) -81.3075 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656007 0.733330 -0.645253 2 6 0 0.654086 -0.726497 -0.652861 3 6 0 1.796917 -1.414725 -0.066325 4 6 0 2.847402 -0.729181 0.445820 5 6 0 2.849307 0.718783 0.453370 6 6 0 1.800638 1.412393 -0.051586 7 6 0 -0.483179 1.419937 -0.990898 8 6 0 -0.486908 -1.406458 -1.005622 9 1 0 1.777742 -2.504432 -0.072220 10 1 0 3.712138 -1.240361 0.867732 11 1 0 3.715380 1.223258 0.880579 12 1 0 1.784332 2.502149 -0.046118 13 1 0 -0.598919 2.471234 -0.753320 14 1 0 -0.605416 -2.459869 -0.779022 15 16 0 -1.815004 0.001400 0.358848 16 1 0 -1.173547 1.103933 -1.767228 17 1 0 -1.176415 -1.080563 -1.778623 18 8 0 -1.430401 -0.006222 1.729832 19 8 0 -3.128200 0.006017 -0.196265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459849 0.000000 3 C 2.500195 1.457307 0.000000 4 C 2.851594 2.453109 1.354910 0.000000 5 C 2.453110 2.851592 2.435049 1.447985 0.000000 6 C 1.457309 2.500194 2.827159 2.435050 1.354910 7 C 1.374279 2.452513 3.753529 4.216116 3.699052 8 C 2.452512 1.374283 2.469454 3.699055 4.216116 9 H 3.474156 2.181925 1.089892 2.136365 3.437093 10 H 3.940117 3.453685 2.137975 1.089534 2.180463 11 H 3.453687 3.940115 3.396481 2.180463 1.089534 12 H 2.181926 3.474155 3.916947 3.437094 2.136365 13 H 2.146352 3.435928 4.616565 4.853630 4.051845 14 H 3.435928 2.146354 2.715044 4.051847 4.853630 15 S 2.765834 2.765826 3.902839 4.720100 4.720103 16 H 2.177944 2.816475 4.249749 4.942258 4.611155 17 H 2.816471 2.177943 3.447366 4.611151 4.942254 18 O 3.246701 3.246708 3.952929 4.524484 4.524477 19 O 3.879535 3.879528 5.127588 6.054800 6.054803 6 7 8 9 10 6 C 0.000000 7 C 2.469450 0.000000 8 C 3.753528 2.826436 0.000000 9 H 3.916947 4.621299 2.684292 0.000000 10 H 3.396481 5.303996 4.600982 2.494649 0.000000 11 H 2.137975 4.600978 5.303996 4.307892 2.463654 12 H 1.089892 2.684288 4.621297 5.006654 4.307893 13 H 2.715042 1.084004 3.887505 5.556048 5.915147 14 H 4.616565 3.887509 1.084005 2.486161 4.779150 15 S 3.902849 2.368084 2.368054 4.401459 5.687726 16 H 3.447369 1.085889 2.711749 4.960187 6.025666 17 H 4.249745 2.711750 1.085891 3.696790 5.561176 18 O 3.952915 3.214581 3.214584 4.447542 5.358361 19 O 5.127599 3.102700 3.102670 5.512350 7.033901 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 4.779147 2.486157 0.000000 14 H 5.915147 5.556048 4.931174 0.000000 15 S 5.687731 4.401474 2.969152 2.969124 0.000000 16 H 5.561180 3.696793 1.796585 3.741658 2.479364 17 H 6.025662 4.960184 3.741659 1.796587 2.479359 18 O 5.358350 4.447520 3.604885 3.604905 1.423929 19 O 7.033907 5.512367 3.575593 3.575561 1.425712 16 17 18 19 16 H 0.000000 17 H 2.184528 0.000000 18 O 3.678022 3.678040 0.000000 19 O 2.737520 2.737512 2.567590 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656048 0.729923 -0.645262 2 6 0 0.656044 -0.729925 -0.645256 3 6 0 1.801642 -1.413583 -0.058774 4 6 0 2.852832 -0.723998 0.446452 5 6 0 2.852836 0.723987 0.446450 6 6 0 1.801651 1.413576 -0.058780 7 6 0 -0.485140 1.413221 -0.990860 8 6 0 -0.485157 -1.413214 -0.990843 9 1 0 1.783898 -2.503330 -0.058929 10 1 0 3.719581 -1.231834 0.868274 11 1 0 3.719586 1.231820 0.868271 12 1 0 1.783913 2.503324 -0.058940 13 1 0 -0.601525 2.465590 -0.758399 14 1 0 -0.601544 -2.465584 -0.758382 15 16 0 -1.810793 -0.000005 0.370483 16 1 0 -1.177544 1.092266 -1.763337 17 1 0 -1.177543 -1.092262 -1.763338 18 8 0 -1.421838 0.000029 1.740260 19 8 0 -3.125746 -0.000008 -0.180473 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052588 0.7011174 0.6546350 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 337.7112744249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173601929E-02 A.U. after 2 cycles NFock= 1 Conv=0.99D-09 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=5.96D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.04D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.84D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.57D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.83D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.95D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.48D-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 -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -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 0.10205 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 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 0.30213 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948783 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948792 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172171 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125512 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125511 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172172 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412621 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412616 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844513 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834116 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834117 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659681 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 0.824297 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643888 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.672854 Mulliken charges: 1 1 C 0.051217 2 C 0.051208 3 C -0.172171 4 C -0.125512 5 C -0.125511 6 C -0.172172 7 C -0.412621 8 C -0.412616 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155487 13 H 0.165884 14 H 0.165883 15 S 1.340319 16 H 0.175703 17 H 0.175703 18 O -0.643888 19 O -0.672854 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051217 2 C 0.051208 3 C -0.016685 4 C 0.024715 5 C 0.024716 6 C -0.016686 7 C -0.071034 8 C -0.071030 15 S 1.340319 18 O -0.643888 19 O -0.672854 APT charges: 1 1 C -0.081938 2 C -0.081967 3 C -0.166474 4 C -0.161559 5 C -0.161538 6 C -0.166480 7 C -0.264746 8 C -0.264727 9 H 0.179004 10 H 0.190463 11 H 0.190462 12 H 0.179005 13 H 0.220286 14 H 0.220286 15 S 1.671482 16 H 0.123275 17 H 0.123274 18 O -0.792341 19 O -0.955777 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081938 2 C -0.081967 3 C 0.012529 4 C 0.028904 5 C 0.028924 6 C 0.012525 7 C 0.078815 8 C 0.078833 15 S 1.671482 18 O -0.792341 19 O -0.955777 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2224 Y= -0.0001 Z= -1.9529 Tot= 3.7680 N-N= 3.377112744249D+02 E-N=-6.035214919631D+02 KE=-3.434124218930D+01 Exact polarizability: 160.776 0.001 107.373 19.762 0.000 61.760 Approx polarizability: 131.062 0.000 83.331 27.285 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 --- -486.4990 -1.8484 -1.5587 -0.0831 -0.0181 0.7819 Low frequencies --- 1.5831 73.6270 77.7261 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2123152 77.6867744 29.4635723 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 -- -486.4990 73.6270 77.7261 Red. masses -- 5.9706 7.6310 6.2038 Frc consts -- 0.8326 0.0244 0.0221 IR Inten -- 10.1935 3.4687 1.5971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 0.03 0.04 -0.06 2 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 -0.03 0.04 0.06 3 6 0.02 -0.01 0.03 -0.10 0.00 0.02 -0.11 0.05 0.21 4 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 -0.07 0.04 0.13 5 6 -0.01 0.02 0.01 -0.19 0.00 0.21 0.07 0.04 -0.13 6 6 0.02 0.01 0.03 -0.10 0.00 0.02 0.11 0.05 -0.21 7 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 0.05 0.07 -0.05 8 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 -0.05 0.07 0.05 9 1 0.02 -0.02 0.02 -0.09 0.00 -0.01 -0.20 0.05 0.39 10 1 0.01 0.01 0.01 -0.26 0.00 0.35 -0.12 0.04 0.24 11 1 0.01 -0.01 0.01 -0.26 0.00 0.35 0.12 0.04 -0.24 12 1 0.02 0.02 0.02 -0.09 0.00 -0.01 0.20 0.05 -0.39 13 1 0.27 0.20 -0.38 -0.04 -0.01 -0.17 0.10 0.08 -0.10 14 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 -0.10 0.08 0.10 15 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 -0.03 0.00 16 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 -0.04 0.04 0.05 17 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 0.04 0.04 -0.05 18 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 -0.42 0.00 19 8 -0.04 0.00 -0.03 -0.03 0.00 0.25 0.00 0.16 0.00 4 5 6 A A A Frequencies -- 97.9535 149.9122 165.3561 Red. masses -- 6.5298 10.1539 4.0968 Frc consts -- 0.0369 0.1344 0.0660 IR Inten -- 4.4861 4.9897 16.5095 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.10 0.01 0.04 0.00 0.17 -0.03 -0.02 0.05 2 6 0.05 -0.10 -0.01 0.04 0.00 0.17 0.03 -0.02 -0.05 3 6 0.15 -0.01 -0.08 0.07 0.00 0.12 -0.03 0.00 0.11 4 6 0.08 0.08 -0.06 0.18 0.00 -0.10 -0.04 0.01 0.10 5 6 -0.08 0.08 0.06 0.18 0.00 -0.10 0.04 0.01 -0.10 6 6 -0.15 -0.01 0.08 0.07 0.00 0.12 0.03 0.00 -0.11 7 6 -0.09 -0.18 -0.04 0.08 0.00 0.04 -0.12 -0.05 0.25 8 6 0.09 -0.18 0.04 0.08 0.00 0.04 0.12 -0.05 -0.25 9 1 0.28 -0.01 -0.16 0.03 0.00 0.21 -0.08 0.00 0.23 10 1 0.16 0.14 -0.13 0.25 0.00 -0.25 -0.10 0.02 0.25 11 1 -0.16 0.14 0.13 0.25 0.00 -0.25 0.10 0.02 -0.25 12 1 -0.28 -0.01 0.16 0.03 0.00 0.21 0.08 0.00 -0.23 13 1 -0.17 -0.18 -0.07 0.06 0.00 0.03 -0.14 -0.08 0.40 14 1 0.17 -0.18 0.07 0.06 0.00 0.03 0.14 -0.08 -0.40 15 16 0.00 0.01 0.00 -0.21 0.00 -0.17 0.00 -0.08 0.00 16 1 -0.01 -0.22 -0.10 0.17 0.00 -0.03 -0.11 0.07 0.19 17 1 0.01 -0.22 0.10 0.17 0.00 -0.03 0.11 0.07 -0.19 18 8 0.00 -0.12 0.00 0.17 0.00 -0.27 0.00 0.15 0.00 19 8 0.00 0.45 0.00 -0.38 0.00 0.25 0.00 0.11 0.00 7 8 9 A A A Frequencies -- 227.6140 241.4114 287.6583 Red. masses -- 5.2896 13.2124 3.8464 Frc consts -- 0.1615 0.4537 0.1875 IR Inten -- 5.2497 83.7874 24.9392 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.01 0.15 -0.04 -0.11 0.03 -0.03 0.01 -0.01 2 6 -0.13 -0.01 0.15 0.04 -0.11 -0.03 -0.03 -0.01 -0.01 3 6 -0.14 -0.01 0.18 0.06 -0.04 0.04 0.04 0.01 -0.11 4 6 0.01 0.00 -0.15 0.01 0.02 0.06 -0.03 0.00 0.05 5 6 0.01 0.00 -0.15 -0.01 0.02 -0.06 -0.03 0.00 0.05 6 6 -0.14 0.01 0.18 -0.06 -0.04 -0.04 0.04 -0.01 -0.11 7 6 -0.04 0.05 -0.03 -0.15 -0.15 0.19 -0.01 0.13 0.18 8 6 -0.04 -0.05 -0.03 0.15 -0.15 -0.19 -0.01 -0.13 0.18 9 1 -0.24 0.00 0.37 0.09 -0.04 0.10 0.12 0.01 -0.26 10 1 0.09 0.00 -0.32 -0.01 0.07 0.15 -0.06 0.00 0.11 11 1 0.09 0.00 -0.32 0.01 0.07 -0.15 -0.06 0.00 0.11 12 1 -0.24 0.00 0.37 -0.09 -0.04 -0.10 0.12 -0.01 -0.26 13 1 -0.02 0.07 -0.11 -0.17 -0.17 0.30 0.11 0.11 0.33 14 1 -0.02 -0.07 -0.11 0.17 -0.17 -0.30 0.11 -0.11 0.33 15 16 0.06 0.00 0.01 0.00 0.50 0.00 -0.08 0.00 0.02 16 1 -0.02 0.01 -0.03 0.02 -0.05 -0.03 -0.15 0.28 0.25 17 1 -0.02 -0.01 -0.03 -0.02 -0.05 0.03 -0.15 -0.28 0.25 18 8 0.20 0.00 -0.04 0.00 -0.28 0.00 0.20 0.00 -0.08 19 8 0.16 0.00 -0.19 0.00 -0.27 0.00 0.01 0.00 -0.17 10 11 12 A A A Frequencies -- 366.1995 410.2191 442.5023 Red. masses -- 3.6329 2.5420 2.6365 Frc consts -- 0.2870 0.2520 0.3042 IR Inten -- 43.4863 0.5065 0.9953 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.04 -0.03 0.14 0.06 -0.01 -0.10 0.08 2 6 -0.05 0.00 -0.04 0.03 0.14 -0.06 0.01 -0.10 -0.08 3 6 -0.06 0.02 0.03 -0.03 0.02 -0.08 0.08 -0.01 -0.10 4 6 -0.03 0.00 -0.03 -0.06 -0.08 0.09 -0.07 0.07 0.14 5 6 -0.03 0.00 -0.03 0.06 -0.08 -0.09 0.07 0.07 -0.14 6 6 -0.06 -0.02 0.03 0.03 0.02 0.08 -0.08 -0.01 0.10 7 6 0.07 0.22 0.04 -0.11 -0.04 -0.07 0.11 0.03 -0.02 8 6 0.07 -0.22 0.04 0.11 -0.04 0.07 -0.11 0.03 0.02 9 1 -0.10 0.02 0.13 -0.12 0.02 -0.15 0.20 -0.01 -0.14 10 1 -0.03 0.00 -0.04 -0.19 -0.14 0.29 -0.22 0.10 0.49 11 1 -0.03 0.00 -0.04 0.19 -0.14 -0.29 0.22 0.10 -0.49 12 1 -0.10 -0.02 0.13 0.12 0.02 0.15 -0.20 -0.01 0.14 13 1 0.27 0.21 0.21 -0.35 -0.06 -0.18 0.21 0.03 0.03 14 1 0.27 -0.21 0.21 0.35 -0.06 0.18 -0.21 0.03 -0.03 15 16 0.11 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 16 1 -0.05 0.46 0.06 0.06 -0.26 -0.14 0.10 0.13 -0.04 17 1 -0.05 -0.46 0.06 -0.06 -0.26 0.14 -0.10 0.13 0.04 18 8 -0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 449.2627 486.3326 558.3635 Red. masses -- 2.9829 4.8318 6.7789 Frc consts -- 0.3547 0.6733 1.2452 IR Inten -- 47.0974 0.3608 1.1511 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 0.23 0.18 -0.02 0.09 -0.16 -0.02 -0.05 2 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 -0.16 0.02 -0.05 3 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 0.05 0.35 0.01 4 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 0.25 0.02 0.12 5 6 -0.04 0.00 0.03 0.14 0.13 0.10 0.25 -0.02 0.12 6 6 0.05 0.03 -0.11 0.16 0.11 0.05 0.05 -0.35 0.01 7 6 0.00 0.03 -0.04 0.12 -0.17 0.06 -0.14 0.05 -0.08 8 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 -0.14 -0.05 -0.08 9 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 0.06 0.33 -0.03 10 1 0.01 0.01 -0.06 -0.17 -0.02 -0.19 0.14 -0.20 0.05 11 1 0.01 -0.01 -0.06 0.17 -0.02 0.19 0.14 0.20 0.05 12 1 0.24 0.03 -0.49 0.08 0.10 -0.02 0.06 -0.33 -0.03 13 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 -0.12 0.06 -0.10 14 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 -0.12 -0.06 -0.10 15 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 -0.15 0.06 -0.08 17 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 -0.15 -0.06 -0.08 18 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 8 0.02 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.00 16 17 18 A A A Frequencies -- 708.2462 729.4080 741.2996 Red. masses -- 3.1352 1.1332 1.0747 Frc consts -- 0.9266 0.3552 0.3480 IR Inten -- 0.0285 3.3458 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.03 0.26 0.00 0.00 0.01 -0.01 0.00 0.02 2 6 0.12 -0.03 -0.26 0.00 0.00 0.01 0.01 0.00 -0.02 3 6 0.00 -0.02 0.04 -0.02 0.01 0.02 -0.01 0.00 -0.01 4 6 0.04 0.00 -0.06 -0.01 0.00 0.01 -0.02 0.01 0.00 5 6 -0.04 0.00 0.06 -0.01 0.00 0.01 0.02 0.01 0.00 6 6 0.00 -0.02 -0.04 -0.02 -0.01 0.02 0.01 0.00 0.01 7 6 0.02 0.04 -0.03 0.02 0.02 -0.05 -0.02 -0.01 0.04 8 6 -0.02 0.04 0.03 0.02 -0.02 -0.05 0.02 -0.01 -0.04 9 1 -0.20 -0.01 0.53 0.09 0.00 -0.22 0.02 0.00 -0.06 10 1 0.06 0.03 -0.07 0.09 0.00 -0.21 -0.02 -0.01 -0.01 11 1 -0.06 0.03 0.07 0.09 0.00 -0.21 0.02 -0.01 0.01 12 1 0.20 -0.01 -0.53 0.09 0.00 -0.22 -0.02 0.00 0.06 13 1 -0.02 0.06 -0.17 -0.19 -0.10 0.38 0.22 0.13 -0.45 14 1 0.02 0.06 0.17 -0.19 0.10 0.38 -0.22 0.13 0.45 15 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.01 0.00 16 1 0.16 -0.06 -0.12 0.27 0.15 -0.32 -0.28 -0.17 0.34 17 1 -0.16 -0.06 0.12 0.27 -0.15 -0.32 0.28 -0.17 -0.34 18 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.0144 820.6269 859.5231 Red. masses -- 1.2593 5.6166 2.7383 Frc consts -- 0.4904 2.2285 1.1919 IR Inten -- 73.9767 2.3848 6.3431 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.11 0.01 0.05 0.03 -0.13 0.05 2 6 0.02 0.00 -0.05 -0.11 0.01 -0.05 0.03 0.13 0.05 3 6 -0.03 0.00 0.06 0.06 0.22 0.03 -0.09 0.14 -0.05 4 6 -0.02 0.00 0.05 0.27 -0.16 0.13 -0.05 0.03 -0.03 5 6 -0.02 0.00 0.05 -0.27 -0.16 -0.13 -0.05 -0.03 -0.03 6 6 -0.03 0.00 0.06 -0.06 0.22 -0.03 -0.09 -0.14 -0.05 7 6 0.00 -0.03 0.02 0.14 -0.05 0.08 0.10 -0.10 0.03 8 6 0.00 0.03 0.02 -0.14 -0.05 -0.08 0.10 0.10 0.03 9 1 0.12 0.00 -0.26 -0.06 0.20 -0.09 -0.20 0.14 -0.09 10 1 0.24 0.00 -0.49 0.29 -0.05 0.14 -0.14 -0.10 0.00 11 1 0.24 0.00 -0.49 -0.29 -0.05 -0.14 -0.14 0.10 0.00 12 1 0.12 0.00 -0.26 0.06 0.20 0.09 -0.20 -0.14 -0.09 13 1 0.13 0.02 -0.11 0.06 -0.03 -0.09 0.53 -0.03 -0.04 14 1 0.13 -0.02 -0.11 -0.06 -0.03 0.09 0.53 0.03 -0.04 15 16 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 16 1 -0.20 -0.04 0.20 0.22 -0.25 0.07 0.13 0.14 -0.07 17 1 -0.20 0.04 0.20 -0.22 -0.25 -0.07 0.13 -0.14 -0.07 18 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 22 23 24 A A A Frequencies -- 894.3095 944.5349 955.8835 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1302 5.6564 7.1859 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 -0.02 -0.01 0.01 0.04 0.02 -0.05 2 6 0.03 0.00 -0.06 -0.02 0.01 0.01 -0.04 0.02 0.05 3 6 -0.03 -0.03 0.10 0.02 -0.06 0.05 0.04 -0.09 0.00 4 6 -0.03 0.01 0.06 0.04 -0.02 -0.02 0.02 0.02 -0.03 5 6 0.03 0.01 -0.06 0.04 0.02 -0.02 -0.02 0.02 0.03 6 6 0.03 -0.03 -0.10 0.02 0.06 0.05 -0.04 -0.09 0.00 7 6 0.01 0.03 0.01 -0.05 -0.07 -0.07 0.04 0.07 0.07 8 6 -0.01 0.03 -0.01 -0.05 0.07 -0.07 -0.04 0.07 -0.07 9 1 0.27 -0.03 -0.48 0.13 -0.06 -0.15 0.05 -0.08 0.11 10 1 0.16 0.03 -0.31 -0.04 0.04 0.22 -0.03 0.14 0.20 11 1 -0.16 0.03 0.31 -0.04 -0.04 0.22 0.03 0.14 -0.20 12 1 -0.27 -0.03 0.48 0.13 0.06 -0.15 -0.05 -0.08 -0.11 13 1 -0.11 0.02 -0.06 0.31 -0.05 0.20 -0.33 0.06 -0.21 14 1 0.11 0.02 0.06 0.31 0.05 0.20 0.33 0.06 0.21 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.14 -0.08 -0.08 -0.30 0.39 0.01 0.30 -0.39 -0.01 17 1 -0.14 -0.08 0.08 -0.30 -0.39 0.01 -0.30 -0.39 0.01 18 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 956.6698 976.2062 985.6466 Red. masses -- 1.6688 2.9054 1.6946 Frc consts -- 0.8999 1.6313 0.9700 IR Inten -- 21.3185 194.9256 0.0189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.03 0.02 -0.05 -0.01 0.00 0.03 2 6 -0.01 0.00 0.01 0.03 -0.02 -0.05 0.01 0.00 -0.03 3 6 0.06 -0.04 -0.08 -0.04 0.00 0.07 -0.05 0.01 0.08 4 6 -0.02 -0.01 0.07 0.02 0.01 -0.04 0.06 0.00 -0.13 5 6 -0.02 0.01 0.07 0.02 -0.01 -0.04 -0.06 0.00 0.13 6 6 0.06 0.04 -0.08 -0.04 0.00 0.07 0.05 0.01 -0.08 7 6 -0.04 0.00 -0.02 -0.03 0.05 0.06 -0.01 -0.01 -0.01 8 6 -0.04 0.00 -0.02 -0.03 -0.05 0.06 0.01 -0.01 0.01 9 1 -0.17 -0.03 0.43 0.19 -0.01 -0.30 0.15 0.01 -0.33 10 1 0.19 0.03 -0.32 -0.08 0.01 0.17 -0.26 -0.03 0.51 11 1 0.19 -0.03 -0.32 -0.08 -0.01 0.17 0.26 -0.03 -0.51 12 1 -0.17 0.03 0.43 0.19 0.01 -0.30 -0.15 0.01 0.33 13 1 0.18 0.05 -0.07 0.02 0.15 -0.39 0.06 0.00 0.02 14 1 0.18 -0.05 -0.07 0.02 -0.15 -0.39 -0.06 0.00 -0.02 15 16 0.01 0.00 -0.01 0.05 0.00 -0.04 0.00 0.00 0.00 16 1 0.03 0.21 -0.16 0.25 -0.06 -0.17 -0.02 0.07 -0.03 17 1 0.03 -0.21 -0.16 0.25 0.06 -0.17 0.02 0.07 0.03 18 8 0.03 0.00 0.09 0.07 0.00 0.20 0.00 0.00 0.00 19 8 -0.07 0.00 -0.04 -0.19 0.00 -0.09 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1025.1467 1049.1253 1103.5177 Red. masses -- 1.7307 1.1966 1.8017 Frc consts -- 1.0716 0.7760 1.2927 IR Inten -- 38.3293 2.1929 3.3076 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.00 0.00 -0.03 0.01 0.04 0.01 2 6 -0.01 0.00 0.03 0.00 0.00 0.03 0.01 -0.04 0.01 3 6 -0.01 0.03 -0.02 0.00 0.01 -0.01 0.02 0.06 0.01 4 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 0.15 -0.03 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.08 -0.15 -0.03 6 6 -0.01 -0.03 -0.02 0.00 0.01 0.01 0.02 -0.06 0.01 7 6 0.07 -0.02 -0.04 -0.06 -0.02 0.06 0.00 -0.01 -0.01 8 6 0.07 0.02 -0.04 0.06 -0.02 -0.06 0.00 0.01 -0.01 9 1 -0.09 0.03 0.05 -0.03 0.01 0.01 0.53 0.06 0.27 10 1 -0.02 -0.05 -0.03 -0.01 -0.03 -0.02 0.02 0.31 0.01 11 1 -0.02 0.05 -0.03 0.01 -0.03 0.02 0.02 -0.31 0.01 12 1 -0.09 -0.03 0.05 0.03 0.01 -0.01 0.53 -0.06 0.27 13 1 -0.25 -0.15 0.35 0.29 0.11 -0.31 0.04 -0.01 0.03 14 1 -0.25 0.15 0.35 -0.29 0.11 0.31 0.04 0.01 0.03 15 16 0.06 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 -0.30 -0.19 0.35 0.32 0.22 -0.38 -0.05 0.03 0.02 17 1 -0.30 0.19 0.35 -0.32 0.22 0.38 -0.05 -0.03 0.02 18 8 0.03 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.11 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1165.0159 1193.3618 1223.2044 Red. masses -- 1.3488 1.0583 17.7482 Frc consts -- 1.0786 0.8880 15.6460 IR Inten -- 11.2422 1.5618 220.8427 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 0.03 -0.02 -0.04 -0.01 0.00 0.00 0.01 2 6 -0.04 0.07 -0.03 -0.02 0.04 -0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 0.02 0.01 0.01 0.00 -0.01 0.00 4 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.07 0.00 0.02 -0.01 0.01 0.00 0.01 0.00 7 6 0.01 -0.05 -0.01 0.01 0.00 0.00 -0.02 0.01 -0.01 8 6 -0.01 -0.05 0.01 0.01 0.00 0.00 -0.02 -0.01 -0.01 9 1 -0.30 -0.06 -0.15 -0.26 0.02 -0.13 0.00 -0.01 0.02 10 1 0.24 0.51 0.11 0.26 0.57 0.13 -0.01 -0.02 0.01 11 1 -0.24 0.51 -0.11 0.26 -0.57 0.13 -0.01 0.02 0.01 12 1 0.30 -0.06 0.15 -0.26 -0.02 -0.13 0.00 0.01 0.02 13 1 0.17 -0.03 0.06 -0.03 0.00 0.00 0.05 0.02 -0.02 14 1 -0.17 -0.03 -0.06 -0.03 0.00 0.00 0.05 -0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 16 1 -0.03 0.05 0.01 0.01 -0.04 0.01 0.13 0.13 -0.19 17 1 0.03 0.05 -0.01 0.01 0.04 0.01 0.13 -0.13 -0.19 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 34 35 36 A A A Frequencies -- 1268.8152 1304.7079 1314.1258 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0139 13.4109 56.0156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.08 -0.03 0.02 -0.05 0.00 0.06 0.01 0.03 2 6 0.05 -0.08 0.03 -0.02 -0.05 0.00 0.06 -0.01 0.03 3 6 0.01 0.03 0.00 -0.04 0.03 -0.02 0.01 0.02 0.00 4 6 0.00 0.03 0.00 0.00 -0.02 0.00 -0.01 0.05 -0.01 5 6 0.00 0.03 0.00 0.00 -0.02 0.00 -0.01 -0.05 -0.01 6 6 -0.01 0.03 0.00 0.04 0.03 0.02 0.01 -0.02 0.00 7 6 0.00 0.03 0.01 0.01 0.00 0.01 0.02 -0.01 0.00 8 6 0.00 0.03 -0.01 -0.01 0.00 -0.01 0.02 0.01 0.00 9 1 -0.61 0.04 -0.29 0.00 0.02 0.00 -0.18 0.02 -0.09 10 1 -0.05 -0.07 -0.02 0.10 0.20 0.05 -0.05 -0.03 -0.02 11 1 0.05 -0.07 0.02 -0.10 0.20 -0.05 -0.05 0.03 -0.02 12 1 0.61 0.04 0.29 0.00 0.02 0.00 -0.18 -0.02 -0.09 13 1 -0.07 0.01 0.00 -0.43 0.01 -0.28 -0.38 0.01 -0.26 14 1 0.07 0.01 0.00 0.43 0.01 0.28 -0.38 -0.01 -0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 0.05 -0.12 0.00 -0.15 0.39 -0.02 -0.19 0.45 0.00 17 1 -0.05 -0.12 0.00 0.15 0.39 0.02 -0.19 -0.45 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1354.7704 1381.9480 1449.3293 Red. masses -- 2.0053 1.9510 6.6482 Frc consts -- 2.1685 2.1952 8.2279 IR Inten -- 0.1101 1.9032 28.9147 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.08 0.04 0.05 0.07 0.02 0.17 0.36 0.08 2 6 -0.06 0.08 -0.04 0.05 -0.07 0.02 0.17 -0.36 0.08 3 6 0.10 -0.08 0.05 0.06 0.00 0.03 -0.19 0.11 -0.10 4 6 0.04 0.07 0.02 -0.02 0.15 -0.01 0.03 -0.17 0.02 5 6 -0.04 0.07 -0.02 -0.02 -0.15 -0.01 0.03 0.17 0.02 6 6 -0.10 -0.08 -0.05 0.06 0.00 0.03 -0.19 -0.11 -0.10 7 6 0.06 -0.06 0.01 -0.07 0.04 -0.03 -0.04 -0.02 -0.02 8 6 -0.06 -0.06 -0.01 -0.07 -0.04 -0.03 -0.04 0.02 -0.02 9 1 -0.19 -0.05 -0.09 -0.47 0.02 -0.23 -0.02 0.04 0.00 10 1 -0.20 -0.45 -0.10 -0.13 -0.14 -0.06 0.22 0.31 0.11 11 1 0.20 -0.45 0.10 -0.13 0.14 -0.06 0.22 -0.31 0.11 12 1 0.19 -0.05 0.09 -0.47 -0.02 -0.23 -0.02 -0.04 0.00 13 1 -0.17 -0.04 -0.14 0.26 0.04 0.17 0.26 0.03 0.10 14 1 0.17 -0.04 0.14 0.26 -0.04 0.17 0.26 -0.03 0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.10 0.31 0.02 0.01 -0.21 0.01 -0.02 0.07 -0.02 17 1 0.10 0.31 -0.02 0.01 0.21 0.01 -0.02 -0.07 -0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1532.4441 1640.6288 1652.0268 Red. masses -- 7.0161 9.5787 9.8629 Frc consts -- 9.7077 15.1907 15.8594 IR Inten -- 73.3284 3.5653 2.3308 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.26 0.09 0.43 -0.17 0.16 0.14 -0.06 0.05 2 6 0.28 0.26 0.09 -0.43 -0.17 -0.16 0.14 0.06 0.05 3 6 -0.16 -0.05 -0.07 0.00 -0.05 -0.01 0.29 0.21 0.14 4 6 0.08 0.02 0.04 0.09 0.05 0.04 -0.28 -0.32 -0.14 5 6 0.08 -0.02 0.04 -0.08 0.05 -0.04 -0.28 0.32 -0.14 6 6 -0.16 0.05 -0.07 0.00 -0.05 0.01 0.29 -0.21 0.14 7 6 -0.17 0.19 -0.11 -0.31 0.19 -0.11 -0.13 0.07 -0.05 8 6 -0.17 -0.19 -0.11 0.31 0.19 0.11 -0.13 -0.07 -0.05 9 1 0.24 -0.04 0.09 -0.09 -0.03 -0.03 0.04 0.18 0.01 10 1 0.10 0.08 0.04 0.00 -0.12 0.01 -0.19 -0.04 -0.10 11 1 0.10 -0.08 0.04 0.00 -0.12 -0.01 -0.19 0.04 -0.10 12 1 0.24 0.04 0.09 0.09 -0.03 0.03 0.04 -0.18 0.01 13 1 -0.09 0.12 0.06 0.06 0.17 0.06 0.01 0.06 0.03 14 1 -0.09 -0.12 0.06 -0.06 0.17 -0.06 0.01 -0.06 0.03 15 16 -0.02 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 -0.24 -0.21 0.14 -0.18 -0.11 -0.07 -0.08 -0.04 -0.04 17 1 -0.24 0.21 0.14 0.18 -0.11 0.07 -0.08 0.04 -0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1729.2858 2698.7275 2702.1285 Red. masses -- 9.5878 1.0940 1.0953 Frc consts -- 16.8928 4.6943 4.7117 IR Inten -- 0.4877 17.2368 90.0357 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 -0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.02 -0.01 -0.03 -0.04 -0.04 -0.03 -0.04 -0.04 8 6 0.01 0.02 0.01 0.03 -0.04 0.04 -0.03 0.04 -0.04 9 1 -0.08 0.17 -0.03 0.00 -0.03 0.00 0.00 0.02 0.00 10 1 -0.03 0.27 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 11 1 0.03 0.27 0.02 0.01 0.01 0.00 0.00 0.00 0.00 12 1 0.08 0.17 0.03 0.00 -0.03 0.00 0.00 -0.02 0.00 13 1 0.01 0.02 0.00 -0.07 0.36 0.07 -0.07 0.38 0.07 14 1 -0.01 0.02 0.00 0.07 0.36 -0.07 -0.07 -0.38 0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 0.02 0.39 0.15 0.42 0.38 0.14 0.42 17 1 0.01 0.00 -0.02 -0.39 0.15 -0.42 0.38 -0.14 0.41 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.0353 2748.4191 2753.7103 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4878 53.1451 58.9154 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 -0.03 0.02 -0.02 -0.03 0.01 -0.01 0.03 -0.02 0.01 5 6 0.03 0.02 0.02 -0.03 -0.01 -0.01 -0.03 -0.02 -0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 9 1 0.01 0.46 0.00 0.01 0.57 0.00 0.01 0.51 0.00 10 1 0.42 -0.24 0.21 0.33 -0.19 0.16 -0.36 0.20 -0.17 11 1 -0.42 -0.24 -0.21 0.33 0.19 0.16 0.36 0.20 0.17 12 1 -0.01 0.46 0.00 0.01 -0.57 0.00 -0.01 0.51 0.00 13 1 0.00 0.01 0.00 0.00 0.03 0.01 0.02 -0.16 -0.04 14 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.02 -0.16 0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 0.01 0.02 -0.03 -0.01 -0.03 0.08 0.04 0.09 17 1 -0.02 0.01 -0.02 -0.03 0.01 -0.03 -0.08 0.04 -0.09 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.0130 2761.6555 2770.5861 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1186 249.4051 21.1308 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 4 6 0.01 -0.01 0.00 -0.04 0.02 -0.02 -0.01 0.01 -0.01 5 6 -0.01 -0.01 0.00 -0.04 -0.02 -0.02 -0.01 -0.01 -0.01 6 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 7 6 0.02 -0.03 0.01 -0.01 0.01 -0.01 0.02 -0.03 0.01 8 6 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 0.02 0.03 0.01 9 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 10 1 -0.10 0.06 -0.05 0.43 -0.25 0.21 0.16 -0.09 0.08 11 1 0.10 0.06 0.05 0.43 0.25 0.21 0.16 0.09 0.08 12 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 0.20 0.00 13 1 -0.07 0.56 0.12 0.03 -0.23 -0.05 -0.06 0.52 0.12 14 1 0.07 0.56 -0.12 0.03 0.23 -0.05 -0.06 -0.52 0.12 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.23 -0.11 -0.26 0.11 0.05 0.12 -0.23 -0.11 -0.26 17 1 0.23 -0.11 0.26 0.11 -0.05 0.12 -0.23 0.11 -0.26 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 900.004152574.092562756.86647 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): 2.00526 0.70112 0.65463 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.2 (Joules/Mol) 82.55382 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.93 111.83 140.93 215.69 237.91 (Kelvin) 327.49 347.34 413.88 526.88 590.21 636.66 646.39 699.72 803.36 1019.01 1049.45 1066.56 1169.74 1180.70 1236.66 1286.71 1358.97 1375.30 1376.43 1404.54 1418.12 1474.96 1509.46 1587.71 1676.20 1716.98 1759.92 1825.54 1877.18 1890.73 1949.21 1988.31 2085.26 2204.84 2360.50 2376.90 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= 0.095059 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= 0.099061 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.779 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 29.278 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.495 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 0.188733D-43 -43.724152 -100.678580 Total V=0 0.613967D+17 16.788145 38.656133 Vib (Bot) 0.243694D-57 -57.613154 -132.659191 Vib (Bot) 1 0.279977D+01 0.447123 1.029539 Vib (Bot) 2 0.265053D+01 0.423332 0.974758 Vib (Bot) 3 0.209598D+01 0.321386 0.740019 Vib (Bot) 4 0.135262D+01 0.131175 0.302043 Vib (Bot) 5 0.122056D+01 0.086560 0.199312 Vib (Bot) 6 0.866217D+00 -0.062373 -0.143620 Vib (Bot) 7 0.811703D+00 -0.090603 -0.208620 Vib (Bot) 8 0.665639D+00 -0.176761 -0.407007 Vib (Bot) 9 0.498444D+00 -0.302384 -0.696265 Vib (Bot) 10 0.431216D+00 -0.365305 -0.841145 Vib (Bot) 11 0.389888D+00 -0.409060 -0.941896 Vib (Bot) 12 0.381937D+00 -0.418009 -0.962501 Vib (Bot) 13 0.342021D+00 -0.465948 -1.072884 Vib (Bot) 14 0.278797D+00 -0.554712 -1.277271 Vib (V=0) 0.792761D+03 2.899142 6.675522 Vib (V=0) 1 0.334407D+01 0.524275 1.207189 Vib (V=0) 2 0.319727D+01 0.504780 1.162299 Vib (V=0) 3 0.265479D+01 0.424030 0.976365 Vib (V=0) 4 0.194207D+01 0.288266 0.663757 Vib (V=0) 5 0.181900D+01 0.259834 0.598289 Vib (V=0) 6 0.150017D+01 0.176139 0.405576 Vib (V=0) 7 0.145334D+01 0.162368 0.373866 Vib (V=0) 8 0.133251D+01 0.124671 0.287066 Vib (V=0) 9 0.120601D+01 0.081350 0.187315 Vib (V=0) 10 0.116026D+01 0.064557 0.148647 Vib (V=0) 11 0.113404D+01 0.054630 0.125791 Vib (V=0) 12 0.112919D+01 0.052766 0.121497 Vib (V=0) 13 0.110579D+01 0.043672 0.100557 Vib (V=0) 14 0.107248D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904667D+06 5.956489 13.715322 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008166 0.000007746 -0.000003876 2 6 -0.000010524 -0.000008318 -0.000004538 3 6 0.000003617 -0.000000703 0.000003531 4 6 -0.000001750 -0.000004076 -0.000000609 5 6 -0.000001593 0.000004060 -0.000000523 6 6 0.000003446 0.000000600 0.000003205 7 6 0.000013454 0.000000516 -0.000006382 8 6 0.000016343 -0.000000613 -0.000007380 9 1 0.000000069 -0.000000079 -0.000000147 10 1 0.000000140 -0.000000055 -0.000000072 11 1 0.000000116 0.000000049 -0.000000060 12 1 0.000000074 0.000000093 -0.000000114 13 1 -0.000000695 -0.000000303 0.000000565 14 1 -0.000001015 0.000000872 0.000000951 15 16 -0.000009224 0.000001019 0.000008539 16 1 -0.000001325 -0.000000479 0.000002327 17 1 -0.000001630 0.000000345 0.000002968 18 8 0.000000173 -0.000000502 0.000001825 19 8 -0.000001512 -0.000000173 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016343 RMS 0.000004515 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009040 RMS 0.000001841 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 --- -0.04099 0.00609 0.00667 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 0.11050 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 0.35680 0.38931 0.42780 Eigenvalues --- 0.49749 0.52279 0.55780 0.59525 0.63731 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R17 R14 D21 D11 D24 1 -0.52912 -0.52911 0.29146 -0.29145 0.24289 D14 R20 R19 A29 R5 1 -0.24289 -0.11452 -0.11452 0.10809 0.09879 Angle between quadratic step and forces= 116.07 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003334 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 2.75871 0.00001 0.00000 -0.00001 -0.00001 2.75870 R2 2.75391 0.00000 0.00000 -0.00001 -0.00001 2.75391 R3 2.59701 -0.00001 0.00000 0.00002 0.00002 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47503 0.00001 0.00000 -0.00019 -0.00019 4.47484 R15 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R16 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R17 4.47497 0.00001 0.00000 -0.00014 -0.00014 4.47484 R18 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R19 4.68532 0.00000 0.00000 -0.00005 -0.00005 4.68526 R20 4.68531 0.00000 0.00000 -0.00004 -0.00004 4.68526 R21 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R22 2.69420 0.00000 0.00000 0.00001 0.00001 2.69421 A1 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A2 2.09117 0.00000 0.00000 -0.00002 -0.00002 2.09115 A3 2.11851 0.00000 0.00000 0.00001 0.00001 2.11851 A4 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09116 0.00000 0.00000 -0.00002 -0.00002 2.09115 A6 2.11851 0.00000 0.00000 0.00001 0.00001 2.11851 A7 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A20 1.59436 0.00000 0.00000 0.00004 0.00004 1.59440 A21 2.16690 0.00000 0.00000 -0.00001 -0.00001 2.16689 A22 1.97793 0.00000 0.00000 -0.00005 -0.00005 1.97789 A23 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A24 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11521 A25 1.59438 0.00000 0.00000 0.00003 0.00003 1.59440 A26 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A27 1.97793 0.00000 0.00000 -0.00005 -0.00005 1.97789 A28 1.95092 0.00000 0.00000 -0.00001 -0.00001 1.95092 A29 1.27897 0.00000 0.00000 0.00003 0.00003 1.27900 A30 1.18659 0.00000 0.00000 0.00003 0.00003 1.18662 A31 1.98240 0.00000 0.00000 0.00001 0.00001 1.98242 A32 1.86937 0.00000 0.00000 0.00003 0.00003 1.86940 A33 1.18659 0.00000 0.00000 0.00003 0.00003 1.18662 A34 1.98243 0.00000 0.00000 -0.00002 -0.00002 1.98242 A35 1.86937 0.00000 0.00000 0.00004 0.00004 1.86940 A36 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 A37 2.43123 0.00000 0.00000 0.00002 0.00002 2.43125 A38 1.47363 0.00000 0.00000 0.00003 0.00003 1.47366 A39 2.43126 0.00000 0.00000 -0.00001 -0.00001 2.43125 A40 1.47362 0.00000 0.00000 0.00003 0.00003 1.47366 A41 2.24424 0.00000 0.00000 -0.00005 -0.00005 2.24419 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.96249 0.00000 0.00000 -0.00004 -0.00004 2.96244 D3 -2.96250 0.00000 0.00000 0.00005 0.00005 -2.96244 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.02535 0.00000 0.00000 0.00000 0.00000 0.02534 D6 -3.13340 0.00000 0.00000 -0.00001 -0.00001 -3.13341 D7 2.98489 0.00000 0.00000 -0.00006 -0.00006 2.98483 D8 -0.17386 0.00000 0.00000 -0.00006 -0.00006 -0.17392 D9 2.86164 0.00000 0.00000 -0.00007 -0.00007 2.86157 D10 0.79326 0.00000 0.00000 -0.00003 -0.00003 0.79322 D11 -0.64277 0.00000 0.00000 -0.00014 -0.00014 -0.64290 D12 -0.09461 0.00000 0.00000 -0.00001 -0.00001 -0.09463 D13 -2.16300 0.00000 0.00000 0.00002 0.00002 -2.16298 D14 2.68417 0.00000 0.00000 -0.00008 -0.00008 2.68408 D15 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D16 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D17 -2.98488 0.00000 0.00000 0.00005 0.00005 -2.98483 D18 0.17387 0.00000 0.00000 0.00005 0.00005 0.17392 D19 -2.86165 0.00000 0.00000 0.00008 0.00008 -2.86157 D20 -0.79326 0.00000 0.00000 0.00004 0.00004 -0.79322 D21 0.64280 0.00000 0.00000 0.00011 0.00011 0.64290 D22 0.09460 0.00000 0.00000 0.00003 0.00003 0.09463 D23 2.16299 0.00000 0.00000 -0.00001 -0.00001 2.16298 D24 -2.68414 0.00000 0.00000 0.00006 0.00006 -2.68408 D25 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D26 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D27 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D28 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D31 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D34 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D35 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D36 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D37 -0.87975 0.00000 0.00000 0.00002 0.00002 -0.87973 D38 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D39 1.02175 0.00000 0.00000 0.00001 0.00001 1.02176 D40 -2.68149 0.00000 0.00000 -0.00002 -0.00002 -2.68151 D41 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D42 2.75377 0.00000 0.00000 0.00002 0.00002 2.75379 D43 -1.16085 0.00000 0.00000 0.00001 0.00001 -1.16084 D44 1.41909 0.00000 0.00000 -0.00002 -0.00002 1.41907 D45 0.87975 0.00000 0.00000 -0.00002 -0.00002 0.87973 D46 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D47 -1.02171 0.00000 0.00000 -0.00004 -0.00004 -1.02176 D48 2.68150 0.00000 0.00000 0.00002 0.00002 2.68151 D49 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D50 -2.75377 0.00000 0.00000 -0.00002 -0.00002 -2.75379 D51 1.16089 0.00000 0.00000 -0.00005 -0.00005 1.16084 D52 -1.41908 0.00000 0.00000 0.00001 0.00001 -1.41907 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000159 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy= 1.743004D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.084 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3681 -DE/DX = 0.0 ! ! R15 R(7,16) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,14) 1.084 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3681 -DE/DX = 0.0 ! ! R18 R(8,17) 1.0859 -DE/DX = 0.0 ! ! R19 R(15,16) 2.4794 -DE/DX = 0.0 ! ! R20 R(15,17) 2.4794 -DE/DX = 0.0 ! ! R21 R(15,18) 1.4239 -DE/DX = 0.0 ! ! R22 R(15,19) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9772 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8152 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3814 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9774 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8148 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3815 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4124 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1426 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6236 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7816 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7816 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6236 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4124 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1425 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.1929 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3502 -DE/DX = 0.0 ! ! A21 A(1,7,16) 124.1543 -DE/DX = 0.0 ! ! A22 A(13,7,15) 113.3272 -DE/DX = 0.0 ! ! A23 A(13,7,16) 111.7795 -DE/DX = 0.0 ! ! A24 A(2,8,14) 121.1928 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.351 -DE/DX = 0.0 ! ! A26 A(2,8,17) 124.1538 -DE/DX = 0.0 ! ! A27 A(14,8,15) 113.3271 -DE/DX = 0.0 ! ! A28 A(14,8,17) 111.7796 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.2794 -DE/DX = 0.0 ! ! A30 A(7,15,17) 67.9864 -DE/DX = 0.0 ! ! A31 A(7,15,18) 113.5833 -DE/DX = 0.0 ! ! A32 A(7,15,19) 107.107 -DE/DX = 0.0 ! ! A33 A(8,15,16) 67.9868 -DE/DX = 0.0 ! ! A34 A(8,15,18) 113.5851 -DE/DX = 0.0 ! ! A35 A(8,15,19) 107.1069 -DE/DX = 0.0 ! ! A36 A(16,15,17) 52.277 -DE/DX = 0.0 ! ! A37 A(16,15,18) 139.2992 -DE/DX = 0.0 ! ! A38 A(16,15,19) 84.4325 -DE/DX = 0.0 ! ! A39 A(17,15,18) 139.3012 -DE/DX = 0.0 ! ! A40 A(17,15,19) 84.4324 -DE/DX = 0.0 ! ! A41 A(18,15,19) 128.5855 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.738 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.7386 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4522 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.5306 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.0215 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -9.9613 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 163.9598 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 45.4503 -DE/DX = 0.0 ! ! D11 D(2,1,7,16) -36.8278 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -5.421 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -123.9305 -DE/DX = 0.0 ! ! D14 D(6,1,7,16) 153.7914 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.452 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.5308 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.021 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 9.9618 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -163.9604 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -45.4505 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) 36.8295 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 5.4202 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 123.93 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) -153.7899 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.4898 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.8019 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.5352 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.1732 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0001 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.7192 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.7194 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0001 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.5352 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 178.8019 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.1731 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -50.4058 -DE/DX = 0.0 ! ! D38 D(1,7,15,17) -77.1666 -DE/DX = 0.0 ! ! D39 D(1,7,15,18) 58.542 -DE/DX = 0.0 ! ! D40 D(1,7,15,19) -153.6382 -DE/DX = 0.0 ! ! D41 D(13,7,15,8) -175.4597 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 157.7795 -DE/DX = 0.0 ! ! D43 D(13,7,15,18) -66.5119 -DE/DX = 0.0 ! ! D44 D(13,7,15,19) 81.3079 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) 50.4058 -DE/DX = 0.0 ! ! D46 D(2,8,15,16) 77.1664 -DE/DX = 0.0 ! ! D47 D(2,8,15,18) -58.5397 -DE/DX = 0.0 ! ! D48 D(2,8,15,19) 153.6384 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 175.4599 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -157.7795 -DE/DX = 0.0 ! ! D51 D(14,8,15,18) 66.5144 -DE/DX = 0.0 ! ! D52 D(14,8,15,19) -81.3075 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RPM6|ZDO|C8H8O2S1|KK3015|20-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.6560067947,0.7333304508,-0.6452526759|C,0. 6540856831,-0.7264973042,-0.6528607678|C,1.7969166483,-1.414724997,-0. 0663251553|C,2.8474016458,-0.729180793,0.4458199371|C,2.8493069997,0.7 187831136,0.4533696771|C,1.8006382748,1.4123934884,-0.051585699|C,-0.4 831790937,1.4199373427,-0.9908975194|C,-0.4869079704,-1.406457727,-1.0 056217831|H,1.7777419717,-2.504431952,-0.0722202368|H,3.7121379746,-1. 2403607939,0.8677324178|H,3.7153796368,1.2232578826,0.8805789278|H,1.7 843324515,2.5021493592,-0.0461177672|H,-0.5989191063,2.4712342339,-0.7 533201706|H,-0.6054156335,-2.4598686562,-0.7790224048|S,-1.8150041094, 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 12:50:49 2018.