Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8740. 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 26-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Ch eletropic\TS\aoz15_ex_3_cheletropic_TS_PM6_level.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.6513 -0.73341 0.65584 C 0.65133 0.73322 0.65602 C 1.79694 1.41508 0.05922 C 2.84014 0.72547 -0.45695 C 2.84011 -0.72547 -0.45714 C 1.79687 -1.41516 0.05883 C -0.47538 -1.41863 1.01652 C -0.47522 1.41838 1.01675 H 1.78 2.50497 0.06161 H 3.70347 1.23102 -0.88852 H 3.70345 -1.23093 -0.8888 H 1.77988 -2.50505 0.06092 H -1.19465 -1.07909 1.75542 H -0.58499 2.47668 0.80846 S -1.80982 0.00007 -0.38581 O -1.40686 0.00048 -1.75018 O -3.11897 -0.00015 0.17594 H -1.19454 1.0787 1.75553 H -0.58536 -2.47685 0.80785 Add virtual bond connecting atoms S15 and C7 Dist= 4.54D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.54D+00. Add virtual bond connecting atoms S15 and H13 Dist= 4.68D+00. Add virtual bond connecting atoms S15 and H18 Dist= 4.68D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4666 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4607 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3671 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4607 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.367 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3529 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.09 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4509 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3529 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) 1.0856 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.4 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.0842 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(8,18) 1.0856 calculate D2E/DX2 analytically ! ! R19 R(13,15) 2.4755 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.4226 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.4246 calculate D2E/DX2 analytically ! ! R22 R(15,18) 2.4754 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.8249 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0799 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.348 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.8259 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.0815 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3453 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.5147 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.9794 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.5001 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6487 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.7087 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.6421 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6485 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.6421 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.7089 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.5148 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.9797 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4996 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.6674 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 90.4464 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 121.4689 calculate D2E/DX2 analytically ! ! A22 A(13,7,19) 111.6571 calculate D2E/DX2 analytically ! ! A23 A(15,7,19) 114.0855 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 121.4663 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 90.4499 calculate D2E/DX2 analytically ! ! A26 A(2,8,18) 124.6658 calculate D2E/DX2 analytically ! ! A27 A(14,8,15) 114.0968 calculate D2E/DX2 analytically ! ! A28 A(14,8,18) 111.6585 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 72.4624 calculate D2E/DX2 analytically ! ! A30 A(7,15,16) 113.7692 calculate D2E/DX2 analytically ! ! A31 A(7,15,17) 106.2881 calculate D2E/DX2 analytically ! ! A32 A(7,15,18) 67.2887 calculate D2E/DX2 analytically ! ! A33 A(8,15,13) 67.2902 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 113.7524 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 106.3002 calculate D2E/DX2 analytically ! ! A36 A(13,15,16) 139.402 calculate D2E/DX2 analytically ! ! A37 A(13,15,17) 83.5243 calculate D2E/DX2 analytically ! ! A38 A(13,15,18) 51.6783 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 129.6786 calculate D2E/DX2 analytically ! ! A40 A(16,15,18) 139.3854 calculate D2E/DX2 analytically ! ! A41 A(17,15,18) 83.5329 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0025 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.229 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -170.2348 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0033 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.2134 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.6536 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 171.3152 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -9.5518 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) -32.8478 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 46.5626 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) 165.4608 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) 157.2706 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) -123.3191 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) -4.4208 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -1.2091 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.6555 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -171.3104 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 9.5542 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -165.4721 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) -46.5586 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 32.8477 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 4.409 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) 123.3225 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -157.2712 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.2437 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -179.0081 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.66 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.0883 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0011 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.7613 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.7572 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.003 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.2466 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.6596 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 179.0031 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.0907 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) -51.1615 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 57.6462 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -153.5371 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,18) -77.9851 calculate D2E/DX2 analytically ! ! D41 D(19,7,15,8) -176.2836 calculate D2E/DX2 analytically ! ! D42 D(19,7,15,16) -67.4759 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,17) 81.3408 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,18) 156.8928 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) 51.163 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,13) 77.986 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -57.6664 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 153.5225 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 176.2876 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,13) -156.8894 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,16) 67.4582 calculate D2E/DX2 analytically ! ! D52 D(14,8,15,17) -81.3529 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 0.651295 -0.733408 0.655844 2 6 0 0.651328 0.733217 0.656017 3 6 0 1.796943 1.415079 0.059219 4 6 0 2.840135 0.725474 -0.456952 5 6 0 2.840105 -0.725465 -0.457144 6 6 0 1.796871 -1.415163 0.058827 7 6 0 -0.475377 -1.418634 1.016521 8 6 0 -0.475215 1.418380 1.016752 9 1 0 1.779995 2.504965 0.061605 10 1 0 3.703473 1.231021 -0.888522 11 1 0 3.703445 -1.230933 -0.888802 12 1 0 1.779880 -2.505050 0.060916 13 1 0 -1.194651 -1.079094 1.755419 14 1 0 -0.584987 2.476677 0.808456 15 16 0 -1.809823 0.000066 -0.385814 16 8 0 -1.406858 0.000478 -1.750181 17 8 0 -3.118968 -0.000148 0.175938 18 1 0 -1.194541 1.078699 1.755533 19 1 0 -0.585360 -2.476853 0.807848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466625 0.000000 3 C 2.506884 1.460663 0.000000 4 C 2.856164 2.455532 1.352863 0.000000 5 C 2.455544 2.856156 2.436544 1.450939 0.000000 6 C 1.460672 2.506879 2.830242 2.436546 1.352866 7 C 1.367118 2.455583 3.756301 4.214373 3.693859 8 C 2.455498 1.366996 2.465681 3.693707 4.214236 9 H 3.480538 2.183187 1.090020 2.135272 3.439275 10 H 3.944596 3.456732 2.137042 1.089579 2.181589 11 H 3.456744 3.944587 3.396303 2.181588 1.089579 12 H 2.183199 3.480538 3.920167 3.439275 2.135272 13 H 2.176254 2.810835 4.248250 4.942727 4.615165 14 H 3.443302 2.142747 2.713289 4.049621 4.856615 15 S 2.771306 2.771315 3.899882 4.706738 4.706731 16 O 3.250160 3.250050 3.942000 4.498334 4.498403 17 O 3.870770 3.870844 5.116901 6.036388 6.036342 18 H 2.810722 2.176126 3.455374 4.615026 4.942602 19 H 2.142900 3.443399 4.624170 4.856813 4.049861 6 7 8 9 10 6 C 0.000000 7 C 2.465827 0.000000 8 C 3.756190 2.837014 0.000000 9 H 3.920165 4.625278 2.679355 0.000000 10 H 3.396306 5.302136 4.596369 2.495084 0.000000 11 H 2.137046 4.596525 5.301999 4.308116 2.461954 12 H 1.090021 2.679490 4.625190 5.010015 4.308117 13 H 3.455513 1.085639 2.701961 4.956108 6.026498 14 H 4.624025 3.902404 1.084172 2.480267 4.777267 15 S 3.899849 2.400000 2.399997 4.400170 5.671367 16 O 3.942135 3.245948 3.245662 4.439713 5.326554 17 O 5.116782 3.115647 3.115866 5.503499 7.013883 18 H 4.248141 2.701853 1.085638 3.708300 5.568193 19 H 2.713530 1.084190 3.902386 5.565096 5.917777 11 12 13 14 15 11 H 0.000000 12 H 2.495083 0.000000 13 H 5.568330 3.708440 0.000000 14 H 5.917576 5.564981 3.729871 0.000000 15 S 5.671374 4.400130 2.475460 3.010001 0.000000 16 O 5.326682 4.439937 3.674199 3.654266 1.422631 17 O 7.013831 5.503315 2.713279 3.599417 1.424579 18 H 6.026373 4.956023 2.157793 1.795231 2.475356 19 H 4.777529 2.480537 1.795232 4.953530 3.009862 16 17 18 19 16 O 0.000000 17 O 2.577063 0.000000 18 H 3.673917 2.713384 0.000000 19 H 3.654523 3.598965 3.729767 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 0.651295 0.733408 -0.655844 2 6 0 0.651328 -0.733217 -0.656017 3 6 0 1.796943 -1.415079 -0.059219 4 6 0 2.840135 -0.725474 0.456952 5 6 0 2.840105 0.725465 0.457144 6 6 0 1.796871 1.415163 -0.058827 7 6 0 -0.475377 1.418634 -1.016521 8 6 0 -0.475215 -1.418380 -1.016752 9 1 0 1.779995 -2.504965 -0.061605 10 1 0 3.703473 -1.231021 0.888522 11 1 0 3.703445 1.230933 0.888802 12 1 0 1.779880 2.505050 -0.060916 13 1 0 -1.194651 1.079094 -1.755419 14 1 0 -0.584987 -2.476677 -0.808456 15 16 0 -1.809823 -0.000066 0.385814 16 8 0 -1.406858 -0.000478 1.750181 17 8 0 -3.118968 0.000148 -0.175938 18 1 0 -1.194541 -1.078699 -1.755533 19 1 0 -0.585360 2.476853 -0.807848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9772834 0.7024193 0.6576177 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.230769392605 1.385940477023 -1.239365782112 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.230831847160 -1.385579112618 -1.239692704733 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 3.395730494399 -2.674111479932 -0.111907928079 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 5.367077634409 -1.370946823492 0.863513899659 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 5.367020850034 1.370930522029 0.863876727076 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.395594253506 2.674270789854 -0.111167155435 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 -0.898332172713 2.680829884257 -1.920946534543 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -0.898025856035 -2.680349610895 -1.921383061280 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 3.363703485450 -4.733697537080 -0.116416814632 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 6.998550046784 -2.326292145700 1.679063006828 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 6.998496977343 2.326126666060 1.679592130145 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.363485847231 4.733858734562 -0.115114793327 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -2.257563025550 2.039192227197 -3.317261394680 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.105464805559 -4.680241115154 -1.527760666704 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.420069561303 -0.000124665625 0.729082562017 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -2.658576070139 -0.000903207077 3.307362536764 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -5.893995079554 0.000279652224 -0.332474872583 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -2.257355017976 -2.038445594254 -3.317476823459 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.106169989516 4.680573975855 -1.526611713215 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5483253828 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) = 0.368421106151E-02 A.U. after 21 cycles NFock= 20 Conv=0.53D-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=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.88D-04 Max=5.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.06D-05 Max=7.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.99D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.70D-08 Max=8.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.38D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.72D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17801 -1.10891 -1.09289 -1.03207 -0.99870 Alpha occ. eigenvalues -- -0.91163 -0.85773 -0.78177 -0.73639 -0.73065 Alpha occ. eigenvalues -- -0.64127 -0.62057 -0.60247 -0.55280 -0.55242 Alpha occ. eigenvalues -- -0.54177 -0.53768 -0.53234 -0.52074 -0.51074 Alpha occ. eigenvalues -- -0.48240 -0.46649 -0.44275 -0.43363 -0.43049 Alpha occ. eigenvalues -- -0.41483 -0.40133 -0.33007 -0.32981 Alpha virt. eigenvalues -- -0.05276 -0.01506 0.01754 0.02748 0.04347 Alpha virt. eigenvalues -- 0.08167 0.10361 0.12929 0.13323 0.14640 Alpha virt. eigenvalues -- 0.15854 0.17092 0.17721 0.18395 0.19704 Alpha virt. eigenvalues -- 0.19768 0.20255 0.20415 0.20836 0.21373 Alpha virt. eigenvalues -- 0.21490 0.21495 0.22089 0.29288 0.29743 Alpha virt. eigenvalues -- 0.30418 0.30739 0.34129 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17801 -1.10891 -1.09289 -1.03207 -0.99870 1 1 C 1S 0.05948 0.41246 -0.05977 -0.25030 -0.30299 2 1PX -0.02484 0.02785 -0.00160 0.18466 0.00190 3 1PY -0.00957 -0.05804 0.00540 0.02493 -0.20447 4 1PZ 0.00326 0.03221 0.00479 0.06822 -0.01738 5 2 C 1S 0.05949 0.41257 -0.05977 -0.25059 0.30264 6 1PX -0.02485 0.02782 -0.00160 0.18471 -0.00175 7 1PY 0.00956 0.05797 -0.00540 -0.02474 -0.20455 8 1PZ 0.00326 0.03222 0.00479 0.06821 0.01738 9 3 C 1S 0.01781 0.32700 -0.04679 0.17567 0.37971 10 1PX -0.00942 -0.01682 0.00047 0.15190 -0.03756 11 1PY 0.00695 0.11564 -0.01572 0.06430 0.00330 12 1PZ -0.00277 -0.00787 0.00196 0.07136 -0.01794 13 4 C 1S 0.00841 0.29660 -0.04472 0.38835 0.17172 14 1PX -0.00559 -0.09838 0.01342 -0.03814 -0.07555 15 1PY 0.00156 0.04404 -0.00663 0.06373 -0.11878 16 1PZ -0.00230 -0.04887 0.00721 -0.02050 -0.03737 17 5 C 1S 0.00840 0.29658 -0.04472 0.38845 -0.17147 18 1PX -0.00559 -0.09837 0.01342 -0.03819 0.07556 19 1PY -0.00157 -0.04404 0.00663 -0.06366 -0.11883 20 1PZ -0.00230 -0.04887 0.00721 -0.02054 0.03733 21 6 C 1S 0.01780 0.32693 -0.04678 0.17594 -0.37966 22 1PX -0.00942 -0.01679 0.00047 0.15184 0.03770 23 1PY -0.00695 -0.11564 0.01572 -0.06431 0.00328 24 1PZ -0.00277 -0.00789 0.00197 0.07131 0.01801 25 7 C 1S 0.06505 0.20196 -0.05224 -0.31620 -0.30569 26 1PX -0.00754 0.08855 0.00000 -0.05447 -0.10085 27 1PY -0.02610 -0.06594 0.01403 0.08005 -0.00031 28 1PZ 0.01758 0.03095 0.00566 -0.01039 -0.03635 29 8 C 1S 0.06507 0.20210 -0.05222 -0.31653 0.30537 30 1PX -0.00754 0.08860 -0.00001 -0.05457 0.10081 31 1PY 0.02610 0.06595 -0.01403 -0.08007 -0.00042 32 1PZ 0.01759 0.03098 0.00566 -0.01044 0.03633 33 9 H 1S 0.00602 0.10011 -0.01482 0.04591 0.17357 34 10 H 1S 0.00150 0.08416 -0.01318 0.14437 0.06900 35 11 H 1S 0.00150 0.08416 -0.01318 0.14441 -0.06890 36 12 H 1S 0.00602 0.10008 -0.01481 0.04604 -0.17355 37 13 H 1S 0.03820 0.07049 -0.03731 -0.14283 -0.09351 38 14 H 1S 0.02199 0.06585 -0.01751 -0.10609 0.14118 39 15 S 1S 0.63462 -0.02808 -0.00723 -0.01966 -0.00002 40 1PX -0.15111 0.11824 0.30423 -0.09410 -0.00006 41 1PY -0.00004 -0.00002 -0.00012 0.00001 -0.04639 42 1PZ 0.14299 0.00153 0.36807 0.06997 0.00002 43 1D 0 0.04209 0.00538 0.07547 0.00330 0.00000 44 1D+1 0.07568 -0.01503 -0.00888 0.01561 0.00001 45 1D-1 -0.00004 0.00000 -0.00002 -0.00001 0.00347 46 1D+2 0.05259 -0.01228 -0.04288 0.00720 0.00001 47 1D-2 -0.00003 0.00000 0.00001 0.00000 -0.00412 48 16 O 1S 0.44620 0.02167 0.58758 0.05941 0.00002 49 1PX -0.09956 0.01858 -0.03119 -0.02527 -0.00001 50 1PY 0.00007 0.00000 0.00005 0.00001 -0.01101 51 1PZ -0.24401 -0.00873 -0.18056 -0.00467 0.00000 52 17 O 1S 0.42921 -0.15521 -0.57013 0.08830 0.00006 53 1PX 0.22587 -0.04692 -0.17771 0.00899 0.00000 54 1PY -0.00005 0.00001 0.00002 0.00000 -0.01113 55 1PZ 0.12548 -0.03189 -0.04535 0.03023 0.00001 56 18 H 1S 0.03821 0.07053 -0.03730 -0.14294 0.09336 57 19 H 1S 0.02198 0.06580 -0.01752 -0.10595 -0.14127 6 7 8 9 10 O O O O O Eigenvalues -- -0.91163 -0.85773 -0.78177 -0.73639 -0.73065 1 1 C 1S 0.13216 -0.19625 0.20836 0.20977 -0.02993 2 1PX -0.15820 -0.21432 -0.03919 0.13536 0.02993 3 1PY 0.08677 0.06965 -0.31056 0.12385 -0.04487 4 1PZ -0.06087 -0.08559 -0.03212 0.06454 0.05814 5 2 C 1S -0.13206 -0.19625 0.20835 -0.20980 -0.02979 6 1PX 0.15819 -0.21432 -0.03922 -0.13537 0.03001 7 1PY 0.08680 -0.06964 0.31058 0.12385 0.04478 8 1PZ 0.06088 -0.08560 -0.03205 -0.06448 0.05819 9 3 C 1S 0.28489 -0.19006 -0.28806 -0.12804 0.03972 10 1PX 0.16692 0.14901 -0.01954 0.25933 0.01095 11 1PY 0.01344 -0.01631 0.19896 0.01253 0.01006 12 1PZ 0.07913 0.08111 -0.01397 0.13307 0.01581 13 4 C 1S 0.28268 0.29423 0.10070 0.24309 -0.03279 14 1PX -0.06448 0.15431 0.10658 0.06806 -0.05504 15 1PY -0.18676 0.11698 0.20250 -0.14932 -0.03172 16 1PZ -0.03302 0.07887 0.05103 0.03484 -0.02264 17 5 C 1S -0.28274 0.29422 0.10067 -0.24312 -0.03263 18 1PX 0.06448 0.15432 0.10658 -0.06810 -0.05499 19 1PY -0.18676 -0.11700 -0.20252 -0.14926 0.03182 20 1PZ 0.03297 0.07883 0.05097 -0.03489 -0.02261 21 6 C 1S -0.28488 -0.19006 -0.28806 0.12810 0.03963 22 1PX -0.16696 0.14901 -0.01956 -0.25931 0.01112 23 1PY 0.01344 0.01629 -0.19895 0.01259 -0.01007 24 1PZ -0.07915 0.08111 -0.01404 -0.13305 0.01589 25 7 C 1S 0.35631 0.27987 -0.16998 -0.24541 -0.08318 26 1PX 0.03150 -0.10699 0.06134 0.20107 -0.06786 27 1PY 0.00104 0.00976 -0.17588 -0.06843 -0.05078 28 1PZ 0.00377 -0.05024 0.01340 0.08913 0.04321 29 8 C 1S -0.35623 0.27983 -0.16993 0.24537 -0.08331 30 1PX -0.03149 -0.10700 0.06130 -0.20113 -0.06775 31 1PY 0.00107 -0.00976 0.17591 -0.06839 0.05081 32 1PZ -0.00376 -0.05025 0.01343 -0.08913 0.04328 33 9 H 1S 0.11775 -0.07520 -0.24921 -0.06802 0.01067 34 10 H 1S 0.13855 0.18900 0.05222 0.19330 -0.03856 35 11 H 1S -0.13858 0.18899 0.05220 -0.19332 -0.03844 36 12 H 1S -0.11775 -0.07521 -0.24921 0.06807 0.01062 37 13 H 1S 0.14542 0.19370 -0.08313 -0.20826 -0.01476 38 14 H 1S -0.16167 0.13440 -0.18275 0.15968 -0.05939 39 15 S 1S 0.00001 0.08826 -0.00329 0.00015 0.50630 40 1PX 0.00002 0.07581 0.00544 0.00002 0.06603 41 1PY 0.06514 0.00001 -0.00001 -0.08650 0.00004 42 1PZ 0.00001 -0.06831 0.00272 -0.00004 -0.05654 43 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29 8 C 1S 1.13240 30 1PX 1.05902 31 1PY 1.13216 32 1PZ 1.08229 33 9 H 1S 0.84418 34 10 H 1S 0.84963 35 11 H 1S 0.84963 36 12 H 1S 0.84419 37 13 H 1S 0.82371 38 14 H 1S 0.83428 39 15 S 1S 1.82998 40 1PX 0.82179 41 1PY 0.75669 42 1PZ 0.81300 43 1D 0 0.10828 44 1D+1 0.20984 45 1D-1 0.05391 46 1D+2 0.07005 47 1D-2 0.04517 48 16 O 1S 1.87451 49 1PX 1.65753 50 1PY 1.62339 51 1PZ 1.47643 52 17 O 1S 1.87404 53 1PX 1.52427 54 1PY 1.63221 55 1PZ 1.63032 56 18 H 1S 0.82370 57 19 H 1S 0.83429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.943858 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.943813 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.173485 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124325 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124330 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.173477 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.405818 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.405877 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844184 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849629 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849628 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844186 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.823706 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834283 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.708721 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.631861 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.660824 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823700 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834293 Mulliken charges: 1 1 C 0.056142 2 C 0.056187 3 C -0.173485 4 C -0.124325 5 C -0.124330 6 C -0.173477 7 C -0.405818 8 C -0.405877 9 H 0.155816 10 H 0.150371 11 H 0.150372 12 H 0.155814 13 H 0.176294 14 H 0.165717 15 S 1.291279 16 O -0.631861 17 O -0.660824 18 H 0.176300 19 H 0.165707 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056142 2 C 0.056187 3 C -0.017670 4 C 0.026046 5 C 0.026042 6 C -0.017664 7 C -0.063816 8 C -0.063860 15 S 1.291279 16 O -0.631861 17 O -0.660824 APT charges: 1 1 C 0.056142 2 C 0.056187 3 C -0.173485 4 C -0.124325 5 C -0.124330 6 C -0.173477 7 C -0.405818 8 C -0.405877 9 H 0.155816 10 H 0.150371 11 H 0.150372 12 H 0.155814 13 H 0.176294 14 H 0.165717 15 S 1.291279 16 O -0.631861 17 O -0.660824 18 H 0.176300 19 H 0.165707 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.056142 2 C 0.056187 3 C -0.017670 4 C 0.026046 5 C 0.026042 6 C -0.017664 7 C -0.063816 8 C -0.063860 15 S 1.291279 16 O -0.631861 17 O -0.660824 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2663 Y= 0.0006 Z= -1.9197 Tot= 3.7887 N-N= 3.375483253828D+02 E-N=-6.032052996232D+02 KE=-3.433731406595D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.178015 -0.910567 2 O -1.108906 -1.100549 3 O -1.092889 -0.872837 4 O -1.032068 -1.025065 5 O -0.998701 -1.003528 6 O -0.911630 -0.910714 7 O -0.857726 -0.858781 8 O -0.781773 -0.776740 9 O -0.736394 -0.735719 10 O -0.730649 -0.606512 11 O -0.641267 -0.624145 12 O -0.620575 -0.576860 13 O -0.602467 -0.607976 14 O -0.552805 -0.469376 15 O -0.552415 -0.403786 16 O -0.541766 -0.435738 17 O -0.537683 -0.519553 18 O -0.532339 -0.419151 19 O -0.520738 -0.531356 20 O -0.510736 -0.481320 21 O -0.482395 -0.441422 22 O -0.466485 -0.448591 23 O -0.442752 -0.438150 24 O -0.433634 -0.269480 25 O -0.430485 -0.269641 26 O -0.414827 -0.386140 27 O -0.401332 -0.406839 28 O -0.330072 -0.356518 29 O -0.329809 -0.281603 30 V -0.052765 -0.298145 31 V -0.015058 -0.167806 32 V 0.017543 -0.260628 33 V 0.027484 -0.237006 34 V 0.043473 -0.100121 35 V 0.081670 -0.238678 36 V 0.103611 -0.034086 37 V 0.129292 -0.215929 38 V 0.133232 -0.208701 39 V 0.146400 -0.229984 40 V 0.158543 -0.196547 41 V 0.170918 -0.215740 42 V 0.177208 -0.197550 43 V 0.183949 -0.208527 44 V 0.197043 -0.235283 45 V 0.197677 -0.221302 46 V 0.202552 -0.239927 47 V 0.204154 -0.242487 48 V 0.208361 -0.268406 49 V 0.213729 -0.225819 50 V 0.214897 -0.230049 51 V 0.214955 -0.231356 52 V 0.220890 -0.230711 53 V 0.292881 -0.071044 54 V 0.297432 -0.123963 55 V 0.304181 -0.090299 56 V 0.307390 -0.106310 57 V 0.341291 -0.038114 Total kinetic energy from orbitals=-3.433731406595D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.915 -0.010 80.322 30.990 -0.004 56.430 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048608 0.000043567 0.000020071 2 6 0.000048138 -0.000122012 -0.000010992 3 6 0.000011148 0.000018842 -0.000018941 4 6 -0.000014251 -0.000055813 0.000005566 5 6 -0.000017386 0.000055265 0.000008854 6 6 -0.000005367 -0.000017609 -0.000008662 7 6 0.002722347 -0.002851524 0.002776232 8 6 0.002619295 0.002910185 0.002834344 9 1 0.000006833 -0.000013205 -0.000009624 10 1 -0.000000513 0.000010040 0.000009861 11 1 -0.000001908 -0.000010302 0.000008103 12 1 0.000005304 0.000014495 -0.000009186 13 1 0.000006876 0.000014769 0.000012177 14 1 -0.000002545 -0.000002496 -0.000000829 15 16 -0.005303467 0.000000738 -0.005623763 16 8 -0.000004339 -0.000002454 -0.000022533 17 8 -0.000030741 0.000001191 0.000008440 18 1 -0.000002892 -0.000010154 0.000016113 19 1 0.000012076 0.000016475 0.000004769 ------------------------------------------------------------------- Cartesian Forces: Max 0.005623763 RMS 0.001366263 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003502844 RMS 0.000540726 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 --- -0.02419 0.00523 0.00595 0.00696 0.00823 Eigenvalues --- 0.00863 0.01058 0.01396 0.01495 0.01609 Eigenvalues --- 0.01733 0.01967 0.02022 0.02226 0.02304 Eigenvalues --- 0.02551 0.02864 0.03013 0.03196 0.03511 Eigenvalues --- 0.03575 0.04286 0.06527 0.07905 0.10220 Eigenvalues --- 0.10353 0.10915 0.11042 0.11054 0.11465 Eigenvalues --- 0.14752 0.14852 0.15953 0.22830 0.23461 Eigenvalues --- 0.25899 0.26181 0.26978 0.27099 0.27501 Eigenvalues --- 0.27975 0.30252 0.36633 0.38661 0.42325 Eigenvalues --- 0.49920 0.52534 0.57246 0.61343 0.64366 Eigenvalues --- 0.70760 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D21 D24 1 0.51764 0.51761 0.30384 -0.30382 -0.24364 D12 R19 R22 A29 A39 1 0.24364 0.12658 0.12648 -0.10405 0.08359 RFO step: Lambda0=9.820197590D-04 Lambda=-2.35258820D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02086700 RMS(Int)= 0.00053326 Iteration 2 RMS(Cart)= 0.00047015 RMS(Int)= 0.00017521 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00017521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77152 0.00057 0.00000 -0.01402 -0.01421 2.75731 R2 2.76027 -0.00003 0.00000 -0.00680 -0.00683 2.75344 R3 2.58348 0.00027 0.00000 0.01450 0.01444 2.59792 R4 2.76025 -0.00001 0.00000 -0.00678 -0.00681 2.75344 R5 2.58325 0.00040 0.00000 0.01472 0.01466 2.59791 R6 2.55654 0.00000 0.00000 0.00405 0.00408 2.56062 R7 2.05984 -0.00001 0.00000 -0.00026 -0.00026 2.05958 R8 2.74188 -0.00001 0.00000 -0.00582 -0.00575 2.73612 R9 2.05901 0.00000 0.00000 -0.00008 -0.00008 2.05893 R10 2.55655 0.00000 0.00000 0.00404 0.00407 2.56062 R11 2.05901 0.00000 0.00000 -0.00008 -0.00008 2.05893 R12 2.05984 -0.00001 0.00000 -0.00026 -0.00026 2.05958 R13 2.05156 -0.00005 0.00000 0.00050 0.00064 2.05220 R14 4.53534 0.00350 0.00000 -0.07775 -0.07790 4.45744 R15 2.04882 -0.00002 0.00000 -0.00013 -0.00013 2.04869 R16 2.04879 0.00000 0.00000 -0.00010 -0.00010 2.04869 R17 4.53534 0.00350 0.00000 -0.07773 -0.07788 4.45746 R18 2.05156 -0.00006 0.00000 0.00050 0.00065 2.05220 R19 4.67794 0.00091 0.00000 0.00065 0.00080 4.67874 R20 2.68838 0.00002 0.00000 0.00344 0.00344 2.69182 R21 2.69206 0.00003 0.00000 0.00296 0.00296 2.69502 R22 4.67775 0.00092 0.00000 0.00089 0.00104 4.67879 A1 2.05643 -0.00005 0.00000 0.00293 0.00301 2.05944 A2 2.09579 0.00010 0.00000 -0.00600 -0.00648 2.08931 A3 2.11792 -0.00002 0.00000 0.00100 0.00134 2.11926 A4 2.05645 -0.00006 0.00000 0.00291 0.00299 2.05944 A5 2.09582 0.00007 0.00000 -0.00602 -0.00650 2.08932 A6 2.11788 0.00001 0.00000 0.00105 0.00138 2.11926 A7 2.12083 -0.00001 0.00000 -0.00201 -0.00210 2.11873 A8 2.04168 0.00002 0.00000 0.00305 0.00309 2.04477 A9 2.12058 0.00000 0.00000 -0.00107 -0.00103 2.11955 A10 2.10572 0.00006 0.00000 -0.00100 -0.00100 2.10472 A11 2.12422 -0.00004 0.00000 -0.00156 -0.00156 2.12266 A12 2.05324 -0.00002 0.00000 0.00255 0.00255 2.05579 A13 2.10571 0.00007 0.00000 -0.00100 -0.00099 2.10472 A14 2.05324 -0.00002 0.00000 0.00255 0.00255 2.05579 A15 2.12422 -0.00005 0.00000 -0.00156 -0.00156 2.12266 A16 2.12083 -0.00001 0.00000 -0.00201 -0.00210 2.11873 A17 2.04168 0.00001 0.00000 0.00305 0.00309 2.04477 A18 2.12057 0.00000 0.00000 -0.00107 -0.00102 2.11955 A19 2.17586 0.00008 0.00000 -0.00859 -0.00927 2.16659 A20 1.57859 0.00064 0.00000 0.01975 0.01996 1.59855 A21 2.12003 0.00009 0.00000 -0.00564 -0.00564 2.11439 A22 1.94878 0.00000 0.00000 0.00172 0.00133 1.95012 A23 1.99117 -0.00019 0.00000 -0.01670 -0.01680 1.97437 A24 2.11999 0.00011 0.00000 -0.00560 -0.00559 2.11439 A25 1.57865 0.00062 0.00000 0.01968 0.01988 1.59853 A26 2.17583 0.00007 0.00000 -0.00856 -0.00923 2.16660 A27 1.99136 -0.00019 0.00000 -0.01691 -0.01701 1.97435 A28 1.94881 -0.00001 0.00000 0.00169 0.00131 1.95011 A29 1.26471 -0.00078 0.00000 0.01795 0.01764 1.28234 A30 1.98565 0.00004 0.00000 -0.00525 -0.00515 1.98050 A31 1.85508 0.00020 0.00000 0.01926 0.01907 1.87414 A32 1.17441 -0.00043 0.00000 0.01559 0.01573 1.19014 A33 1.17443 -0.00044 0.00000 0.01557 0.01570 1.19014 A34 1.98535 0.00005 0.00000 -0.00491 -0.00480 1.98055 A35 1.85529 0.00019 0.00000 0.01903 0.01883 1.87412 A36 2.43302 -0.00016 0.00000 -0.00253 -0.00273 2.43029 A37 1.45777 0.00025 0.00000 0.02035 0.02031 1.47809 A38 0.90196 -0.00008 0.00000 0.01290 0.01355 0.91550 A39 2.26332 -0.00004 0.00000 -0.02388 -0.02391 2.23941 A40 2.43273 -0.00015 0.00000 -0.00219 -0.00239 2.43035 A41 1.45792 0.00024 0.00000 0.02018 0.02015 1.47807 D1 -0.00004 0.00000 0.00000 0.00006 0.00006 0.00002 D2 2.97106 0.00019 0.00000 -0.01315 -0.01302 2.95804 D3 -2.97116 -0.00018 0.00000 0.01330 0.01317 -2.95799 D4 -0.00006 0.00000 0.00000 0.00009 0.00009 0.00003 D5 0.02118 -0.00005 0.00000 0.00469 0.00469 0.02587 D6 -3.13555 -0.00006 0.00000 0.00220 0.00221 -3.13334 D7 2.99001 0.00015 0.00000 -0.00944 -0.00945 2.98056 D8 -0.16671 0.00014 0.00000 -0.01193 -0.01194 -0.17865 D9 -0.57330 0.00088 0.00000 -0.08289 -0.08262 -0.65592 D10 0.81267 -0.00006 0.00000 -0.02409 -0.02397 0.78870 D11 2.88784 0.00019 0.00000 -0.03256 -0.03247 2.85537 D12 2.74489 0.00070 0.00000 -0.06934 -0.06918 2.67571 D13 -2.15232 -0.00025 0.00000 -0.01053 -0.01052 -2.16285 D14 -0.07716 0.00001 0.00000 -0.01901 -0.01902 -0.09618 D15 -0.02110 0.00005 0.00000 -0.00479 -0.00480 -0.02590 D16 3.13558 0.00006 0.00000 -0.00225 -0.00226 3.13332 D17 -2.98993 -0.00014 0.00000 0.00932 0.00933 -2.98060 D18 0.16675 -0.00014 0.00000 0.01185 0.01186 0.17861 D19 -2.88803 -0.00019 0.00000 0.03276 0.03266 -2.85538 D20 -0.81260 0.00006 0.00000 0.02398 0.02386 -0.78874 D21 0.57330 -0.00089 0.00000 0.08287 0.08259 0.65589 D22 0.07695 0.00000 0.00000 0.01923 0.01924 0.09619 D23 2.15238 0.00025 0.00000 0.01045 0.01044 2.16283 D24 -2.74490 -0.00070 0.00000 0.06934 0.06917 -2.67573 D25 0.02171 -0.00005 0.00000 0.00485 0.00485 0.02655 D26 -3.12428 -0.00001 0.00000 0.00411 0.00411 -3.12017 D27 -3.13566 -0.00006 0.00000 0.00224 0.00224 -3.13342 D28 0.00154 -0.00001 0.00000 0.00150 0.00150 0.00304 D29 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D30 3.13743 0.00004 0.00000 -0.00076 -0.00076 3.13666 D31 -3.13735 -0.00004 0.00000 0.00070 0.00070 -3.13665 D32 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00001 D33 -0.02176 0.00005 0.00000 -0.00480 -0.00479 -0.02655 D34 3.13565 0.00006 0.00000 -0.00223 -0.00223 3.13342 D35 3.12419 0.00001 0.00000 -0.00402 -0.00402 3.12017 D36 -0.00158 0.00002 0.00000 -0.00146 -0.00146 -0.00305 D37 -0.89294 0.00048 0.00000 0.01577 0.01581 -0.87713 D38 1.00612 0.00025 0.00000 0.01772 0.01770 1.02382 D39 -2.67973 0.00050 0.00000 -0.00379 -0.00396 -2.68369 D40 -1.36110 0.00051 0.00000 0.01621 0.01637 -1.34473 D41 -3.07673 0.00008 0.00000 0.01672 0.01686 -3.05987 D42 -1.17768 -0.00015 0.00000 0.01867 0.01875 -1.15893 D43 1.41967 0.00010 0.00000 -0.00283 -0.00292 1.41675 D44 2.73830 0.00011 0.00000 0.01716 0.01741 2.75571 D45 0.89296 -0.00050 0.00000 -0.01579 -0.01583 0.87714 D46 1.36111 -0.00053 0.00000 -0.01621 -0.01637 1.34474 D47 -1.00647 -0.00026 0.00000 -0.01728 -0.01727 -1.02374 D48 2.67947 -0.00051 0.00000 0.00409 0.00426 2.68374 D49 3.07680 -0.00009 0.00000 -0.01680 -0.01693 3.05987 D50 -2.73824 -0.00012 0.00000 -0.01722 -0.01747 -2.75571 D51 1.17737 0.00015 0.00000 -0.01829 -0.01837 1.15900 D52 -1.41988 -0.00010 0.00000 0.00308 0.00316 -1.41671 Item Value Threshold Converged? Maximum Force 0.003503 0.000450 NO RMS Force 0.000541 0.000300 NO Maximum Displacement 0.097350 0.001800 NO RMS Displacement 0.020880 0.001200 NO Predicted change in Energy= 3.912580D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656140 -0.729651 0.649402 2 6 0 0.656174 0.729454 0.649595 3 6 0 1.799437 1.413489 0.059625 4 6 0 2.849326 0.723939 -0.448645 5 6 0 2.849298 -0.723954 -0.448823 6 6 0 1.799379 -1.413587 0.059273 7 6 0 -0.487092 -1.410984 0.994028 8 6 0 -0.487006 1.410756 0.994434 9 1 0 1.781590 2.503224 0.059964 10 1 0 3.714850 1.231922 -0.872805 11 1 0 3.714804 -1.231867 -0.873102 12 1 0 1.781487 -2.503321 0.059344 13 1 0 -1.173591 -1.094379 1.773664 14 1 0 -0.606551 2.461786 0.757023 15 16 0 -1.812874 0.000111 -0.353167 16 8 0 -1.428487 0.000235 -1.724774 17 8 0 -3.128992 0.000101 0.196122 18 1 0 -1.173516 1.093976 1.773989 19 1 0 -0.606685 -2.461944 0.756332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459105 0.000000 3 C 2.499603 1.457059 0.000000 4 C 2.851088 2.452770 1.355022 0.000000 5 C 2.452769 2.851090 2.435034 1.447894 0.000000 6 C 1.457058 2.499604 2.827076 2.435034 1.355022 7 C 1.374758 2.450952 3.752196 4.215554 3.699368 8 C 2.450952 1.374753 2.470162 3.699366 4.215555 9 H 3.473551 2.181854 1.089881 2.136492 3.437084 10 H 3.939618 3.453357 2.138036 1.089536 2.180458 11 H 3.453356 3.939620 3.396545 2.180458 1.089536 12 H 2.181853 3.473552 3.916852 3.437084 2.136493 13 H 2.178281 2.817435 4.250439 4.942551 4.610889 14 H 3.433837 2.146390 2.715524 4.051770 4.852412 15 S 2.762920 2.762910 3.900875 4.719020 4.719032 16 O 3.242702 3.242715 3.949793 4.522382 4.522383 17 O 3.881395 3.881376 5.128910 6.056398 6.056415 18 H 2.817437 2.178280 3.446678 4.610889 4.942550 19 H 2.146392 3.433836 4.614521 4.852405 4.051768 6 7 8 9 10 6 C 0.000000 7 C 2.470166 0.000000 8 C 3.752198 2.821739 0.000000 9 H 3.916852 4.619569 2.685749 0.000000 10 H 3.396545 5.303427 4.601539 2.494747 0.000000 11 H 2.138036 4.601542 5.303429 4.307997 2.463790 12 H 1.089881 2.685756 4.619573 5.006546 4.307997 13 H 3.446677 1.085980 2.711881 4.961110 6.025972 14 H 4.614528 3.881854 1.084122 2.488137 4.779479 15 S 3.900899 2.358776 2.358786 4.399593 5.687101 16 O 3.949789 3.204630 3.204692 4.444642 5.356942 17 O 5.128946 3.099589 3.099571 5.513437 7.035493 18 H 4.250438 2.711888 1.085980 3.695473 5.560636 19 H 2.715527 1.084122 3.881858 5.553529 5.913916 11 12 13 14 15 11 H 0.000000 12 H 2.494747 0.000000 13 H 5.560637 3.695470 0.000000 14 H 5.913924 5.553537 3.741845 0.000000 15 S 5.687119 4.399633 2.475884 2.957631 0.000000 16 O 5.356945 4.444638 3.674537 3.590840 1.424450 17 O 7.035519 5.513496 2.740460 3.568923 1.426144 18 H 6.025970 4.961109 2.188354 1.796267 2.475907 19 H 4.779478 2.488146 1.796269 4.923730 2.957634 16 17 18 19 16 O 0.000000 17 O 2.565455 0.000000 18 H 3.674592 2.740459 0.000000 19 H 3.590763 3.568969 3.741856 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 0.656160 0.729545 -0.645149 2 6 0 0.656151 -0.729560 -0.645130 3 6 0 1.801672 -1.413544 -0.059496 4 6 0 2.853543 -0.723952 0.444601 5 6 0 2.853559 0.723942 0.444569 6 6 0 1.801698 1.413532 -0.059554 7 6 0 -0.488378 1.410863 -0.985440 8 6 0 -0.488377 -1.410877 -0.985437 9 1 0 1.783791 -2.503279 -0.059608 10 1 0 3.720690 -1.231900 0.865477 11 1 0 3.720717 1.231890 0.865416 12 1 0 1.783839 2.503267 -0.059714 13 1 0 -1.177904 1.094165 -1.762363 14 1 0 -0.607033 -2.461869 -0.747412 15 16 0 -1.808970 0.000003 0.367089 16 8 0 -1.419270 0.000067 1.737196 17 8 0 -3.127208 -0.000027 -0.177095 18 1 0 -1.177894 -1.094189 -1.762371 19 1 0 -0.607017 2.461861 -0.747435 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0118136 0.7016881 0.6547840 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 337.8190804631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Cheletropic\TS\aoz15_ex_3_cheletropic_TS_PM6_level.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000080 -0.000097 0.000010 Ang= 0.01 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) = 0.398194898429E-02 A.U. after 17 cycles NFock= 16 Conv=0.39D-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 0.001264515 0.000971503 -0.000541942 2 6 0.001269957 -0.000973467 -0.000542131 3 6 -0.000435186 -0.000013871 0.000374659 4 6 0.000235992 -0.000499507 -0.000099257 5 6 0.000235922 0.000499491 -0.000098945 6 6 -0.000435201 0.000013781 0.000374213 7 6 -0.001847409 -0.000106543 -0.000496834 8 6 -0.001851828 0.000109371 -0.000497795 9 1 -0.000005363 -0.000008812 -0.000007645 10 1 -0.000012256 -0.000006856 -0.000007395 11 1 -0.000012238 0.000006847 -0.000007405 12 1 -0.000005390 0.000008826 -0.000007639 13 1 0.000161862 -0.000061613 0.000253660 14 1 0.000049029 0.000037253 0.000039586 15 16 0.001112872 -0.000000951 0.000842281 16 8 -0.000083195 0.000000631 0.000150441 17 8 0.000147279 -0.000000098 -0.000020483 18 1 0.000161872 0.000060987 0.000253394 19 1 0.000048764 -0.000036971 0.000039238 ------------------------------------------------------------------- Cartesian Forces: Max 0.001851828 RMS 0.000538681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001189371 RMS 0.000222695 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 --- -0.03318 0.00523 0.00595 0.00698 0.00822 Eigenvalues --- 0.00863 0.01058 0.01396 0.01596 0.01609 Eigenvalues --- 0.01732 0.01966 0.02037 0.02226 0.02304 Eigenvalues --- 0.02551 0.02864 0.03013 0.03190 0.03510 Eigenvalues --- 0.03595 0.04327 0.06521 0.07893 0.10206 Eigenvalues --- 0.10353 0.10915 0.11042 0.11053 0.11461 Eigenvalues --- 0.14752 0.14850 0.15950 0.22823 0.23454 Eigenvalues --- 0.25897 0.26180 0.26973 0.27098 0.27500 Eigenvalues --- 0.27975 0.30240 0.36525 0.38660 0.42323 Eigenvalues --- 0.49920 0.52530 0.57243 0.61221 0.64366 Eigenvalues --- 0.70755 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D21 D24 1 0.52241 0.52236 0.29995 -0.29994 -0.24700 D12 R19 R22 A29 R3 1 0.24700 0.11445 0.11439 -0.10692 -0.08542 RFO step: Lambda0=6.750064955D-05 Lambda=-1.96400373D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00408105 RMS(Int)= 0.00001852 Iteration 2 RMS(Cart)= 0.00001909 RMS(Int)= 0.00000681 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75731 -0.00059 0.00000 0.00169 0.00168 2.75899 R2 2.75344 -0.00033 0.00000 0.00059 0.00059 2.75403 R3 2.59792 0.00119 0.00000 -0.00115 -0.00115 2.59677 R4 2.75344 -0.00033 0.00000 0.00058 0.00058 2.75403 R5 2.59791 0.00119 0.00000 -0.00114 -0.00114 2.59677 R6 2.56062 0.00026 0.00000 -0.00027 -0.00027 2.56035 R7 2.05958 -0.00001 0.00000 0.00003 0.00003 2.05960 R8 2.73612 -0.00042 0.00000 0.00023 0.00023 2.73635 R9 2.05893 -0.00001 0.00000 0.00000 0.00000 2.05892 R10 2.56062 0.00026 0.00000 -0.00027 -0.00027 2.56035 R11 2.05893 -0.00001 0.00000 0.00000 0.00000 2.05892 R12 2.05958 -0.00001 0.00000 0.00003 0.00003 2.05960 R13 2.05220 0.00003 0.00000 -0.00020 -0.00020 2.05201 R14 4.45744 -0.00072 0.00000 0.02075 0.02075 4.47819 R15 2.04869 0.00002 0.00000 -0.00025 -0.00025 2.04844 R16 2.04869 0.00002 0.00000 -0.00025 -0.00025 2.04844 R17 4.45746 -0.00072 0.00000 0.02073 0.02073 4.47819 R18 2.05220 0.00003 0.00000 -0.00020 -0.00020 2.05201 R19 4.67874 -0.00004 0.00000 0.00791 0.00791 4.68665 R20 2.69182 -0.00017 0.00000 -0.00117 -0.00117 2.69065 R21 2.69502 -0.00014 0.00000 -0.00095 -0.00095 2.69407 R22 4.67879 -0.00004 0.00000 0.00786 0.00786 4.68664 A1 2.05944 0.00007 0.00000 -0.00043 -0.00042 2.05902 A2 2.08931 -0.00006 0.00000 0.00221 0.00219 2.09150 A3 2.11926 -0.00002 0.00000 -0.00090 -0.00089 2.11837 A4 2.05944 0.00007 0.00000 -0.00042 -0.00042 2.05902 A5 2.08932 -0.00006 0.00000 0.00221 0.00219 2.09150 A6 2.11926 -0.00002 0.00000 -0.00089 -0.00089 2.11837 A7 2.11873 0.00001 0.00000 0.00038 0.00038 2.11911 A8 2.04477 -0.00001 0.00000 -0.00030 -0.00030 2.04447 A9 2.11955 0.00000 0.00000 -0.00007 -0.00007 2.11948 A10 2.10472 -0.00008 0.00000 0.00005 0.00005 2.10477 A11 2.12266 0.00004 0.00000 0.00009 0.00009 2.12275 A12 2.05579 0.00004 0.00000 -0.00014 -0.00014 2.05565 A13 2.10472 -0.00008 0.00000 0.00005 0.00005 2.10477 A14 2.05579 0.00004 0.00000 -0.00014 -0.00014 2.05565 A15 2.12266 0.00004 0.00000 0.00009 0.00009 2.12275 A16 2.11873 0.00001 0.00000 0.00039 0.00038 2.11911 A17 2.04477 -0.00001 0.00000 -0.00031 -0.00030 2.04447 A18 2.11955 0.00000 0.00000 -0.00007 -0.00007 2.11948 A19 2.16659 -0.00018 0.00000 0.00039 0.00037 2.16696 A20 1.59855 -0.00017 0.00000 -0.00495 -0.00494 1.59360 A21 2.11439 -0.00002 0.00000 0.00097 0.00097 2.11536 A22 1.95012 0.00011 0.00000 0.00092 0.00091 1.95103 A23 1.97437 0.00013 0.00000 0.00425 0.00425 1.97862 A24 2.11439 -0.00002 0.00000 0.00096 0.00097 2.11536 A25 1.59853 -0.00017 0.00000 -0.00493 -0.00493 1.59361 A26 2.16660 -0.00018 0.00000 0.00038 0.00036 2.16696 A27 1.97435 0.00013 0.00000 0.00427 0.00427 1.97862 A28 1.95011 0.00011 0.00000 0.00092 0.00091 1.95103 A29 1.28234 0.00033 0.00000 -0.00400 -0.00401 1.27834 A30 1.98050 0.00001 0.00000 0.00260 0.00260 1.98310 A31 1.87414 -0.00012 0.00000 -0.00598 -0.00599 1.86815 A32 1.19014 0.00015 0.00000 -0.00421 -0.00420 1.18593 A33 1.19014 0.00015 0.00000 -0.00421 -0.00420 1.18593 A34 1.98055 0.00001 0.00000 0.00253 0.00253 1.98308 A35 1.87412 -0.00012 0.00000 -0.00595 -0.00596 1.86816 A36 2.43029 0.00004 0.00000 0.00144 0.00144 2.43173 A37 1.47809 -0.00008 0.00000 -0.00565 -0.00566 1.47243 A38 0.91550 0.00002 0.00000 -0.00369 -0.00367 0.91184 A39 2.23941 0.00002 0.00000 0.00572 0.00573 2.24514 A40 2.43035 0.00004 0.00000 0.00137 0.00137 2.43172 A41 1.47807 -0.00008 0.00000 -0.00564 -0.00564 1.47243 D1 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D2 2.95804 -0.00001 0.00000 0.00521 0.00521 2.96325 D3 -2.95799 0.00001 0.00000 -0.00526 -0.00527 -2.96326 D4 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D5 0.02587 0.00000 0.00000 -0.00058 -0.00058 0.02530 D6 -3.13334 0.00001 0.00000 -0.00006 -0.00006 -3.13340 D7 2.98056 -0.00001 0.00000 0.00510 0.00510 2.98566 D8 -0.17865 -0.00001 0.00000 0.00562 0.00562 -0.17303 D9 -0.65592 -0.00031 0.00000 0.01545 0.01545 -0.64046 D10 0.78870 -0.00004 0.00000 0.00539 0.00540 0.79410 D11 2.85537 0.00000 0.00000 0.00746 0.00747 2.86284 D12 2.67571 -0.00030 0.00000 0.00996 0.00996 2.68567 D13 -2.16285 -0.00003 0.00000 -0.00010 -0.00010 -2.16294 D14 -0.09618 0.00000 0.00000 0.00198 0.00198 -0.09421 D15 -0.02590 0.00000 0.00000 0.00061 0.00061 -0.02529 D16 3.13332 -0.00001 0.00000 0.00008 0.00008 3.13340 D17 -2.98060 0.00001 0.00000 -0.00506 -0.00505 -2.98566 D18 0.17861 0.00001 0.00000 -0.00558 -0.00558 0.17303 D19 -2.85538 0.00000 0.00000 -0.00746 -0.00747 -2.86284 D20 -0.78874 0.00004 0.00000 -0.00535 -0.00536 -0.79410 D21 0.65589 0.00031 0.00000 -0.01542 -0.01543 0.64046 D22 0.09619 0.00000 0.00000 -0.00198 -0.00198 0.09421 D23 2.16283 0.00003 0.00000 0.00012 0.00012 2.16295 D24 -2.67573 0.00030 0.00000 -0.00995 -0.00995 -2.68568 D25 0.02655 0.00000 0.00000 -0.00060 -0.00060 0.02595 D26 -3.12017 -0.00001 0.00000 -0.00057 -0.00057 -3.12074 D27 -3.13342 0.00001 0.00000 -0.00006 -0.00005 -3.13347 D28 0.00304 0.00000 0.00000 -0.00002 -0.00002 0.00302 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D30 3.13666 -0.00001 0.00000 0.00002 0.00002 3.13669 D31 -3.13665 0.00001 0.00000 -0.00004 -0.00004 -3.13669 D32 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D33 -0.02655 0.00000 0.00000 0.00060 0.00060 -0.02595 D34 3.13342 -0.00001 0.00000 0.00006 0.00006 3.13347 D35 3.12017 0.00001 0.00000 0.00057 0.00057 3.12074 D36 -0.00305 0.00000 0.00000 0.00003 0.00003 -0.00302 D37 -0.87713 -0.00014 0.00000 -0.00311 -0.00311 -0.88023 D38 1.02382 -0.00002 0.00000 -0.00218 -0.00218 1.02164 D39 -2.68369 -0.00013 0.00000 0.00289 0.00288 -2.68081 D40 -1.34473 -0.00010 0.00000 -0.00246 -0.00246 -1.34719 D41 -3.05987 -0.00007 0.00000 -0.00296 -0.00294 -3.06282 D42 -1.15893 0.00005 0.00000 -0.00202 -0.00202 -1.16094 D43 1.41675 -0.00006 0.00000 0.00305 0.00304 1.41979 D44 2.75571 -0.00003 0.00000 -0.00231 -0.00230 2.75341 D45 0.87714 0.00014 0.00000 0.00310 0.00310 0.88023 D46 1.34474 0.00010 0.00000 0.00245 0.00245 1.34719 D47 -1.02374 0.00002 0.00000 0.00208 0.00209 -1.02166 D48 2.68374 0.00013 0.00000 -0.00294 -0.00293 2.68081 D49 3.05987 0.00007 0.00000 0.00296 0.00294 3.06282 D50 -2.75571 0.00003 0.00000 0.00230 0.00229 -2.75341 D51 1.15900 -0.00005 0.00000 0.00194 0.00193 1.16093 D52 -1.41671 0.00006 0.00000 -0.00309 -0.00308 -1.41979 Item Value Threshold Converged? Maximum Force 0.001189 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.019424 0.001800 NO RMS Displacement 0.004082 0.001200 NO Predicted change in Energy= 2.399802D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654728 -0.730093 0.648468 2 6 0 0.654766 0.729901 0.648660 3 6 0 1.798869 1.413537 0.059092 4 6 0 2.848598 0.723999 -0.449138 5 6 0 2.848560 -0.724016 -0.449330 6 6 0 1.798794 -1.413633 0.058718 7 6 0 -0.484941 -1.413737 0.997859 8 6 0 -0.484868 1.413512 0.998227 9 1 0 1.781172 2.503289 0.059430 10 1 0 3.714192 1.231841 -0.873317 11 1 0 3.714126 -1.231792 -0.873644 12 1 0 1.781039 -2.503384 0.058768 13 1 0 -1.175834 -1.092138 1.771401 14 1 0 -0.601387 2.466180 0.767255 15 16 0 -1.814955 0.000098 -0.361507 16 8 0 -1.430224 0.000280 -1.732375 17 8 0 -3.127650 0.000055 0.194622 18 1 0 -1.175782 1.091746 1.771680 19 1 0 -0.601515 -2.466338 0.766611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459994 0.000000 3 C 2.500315 1.457368 0.000000 4 C 2.851699 2.453181 1.354877 0.000000 5 C 2.453180 2.851700 2.435052 1.448016 0.000000 6 C 1.457367 2.500315 2.827171 2.435052 1.354877 7 C 1.374150 2.452765 3.753738 4.216183 3.698959 8 C 2.452765 1.374149 2.469297 3.698958 4.216182 9 H 3.474276 2.181945 1.089895 2.136332 3.437099 10 H 3.940220 3.453758 2.137958 1.089534 2.180473 11 H 3.453758 3.940220 3.396465 2.180473 1.089534 12 H 2.181945 3.474277 3.916962 3.437099 2.136332 13 H 2.177845 2.816286 4.249619 4.942185 4.611171 14 H 3.436291 2.146310 2.714918 4.051815 4.853820 15 S 2.766326 2.766327 3.903132 4.720216 4.720214 16 O 3.247905 3.247901 3.953947 4.525349 4.525351 17 O 3.878850 3.878852 5.127074 6.054260 6.054257 18 H 2.816286 2.177845 3.447471 4.611172 4.942186 19 H 2.146311 3.436292 4.616910 4.853821 4.051816 6 7 8 9 10 6 C 0.000000 7 C 2.469298 0.000000 8 C 3.753737 2.827249 0.000000 9 H 3.916962 4.621580 2.684006 0.000000 10 H 3.396465 5.304064 4.600846 2.494627 0.000000 11 H 2.137958 4.600847 5.304063 4.307873 2.463633 12 H 1.089895 2.684006 4.621579 5.006673 4.307873 13 H 3.447470 1.085875 2.711736 4.960021 6.025592 14 H 4.616909 3.888508 1.083990 2.485755 4.779047 15 S 3.903128 2.369755 2.369756 4.401736 5.687759 16 O 3.953951 3.216704 3.216693 4.448447 5.359080 17 O 5.127069 3.102887 3.102892 5.511895 7.033391 18 H 4.249620 2.711735 1.085875 3.697002 5.561248 19 H 2.714919 1.083990 3.888507 5.556482 5.915338 11 12 13 14 15 11 H 0.000000 12 H 2.494627 0.000000 13 H 5.561248 3.697002 0.000000 14 H 5.915336 5.556480 3.741647 0.000000 15 S 5.687756 4.401729 2.480070 2.971265 0.000000 16 O 5.359082 4.448453 3.678931 3.607740 1.423832 17 O 7.033387 5.511886 2.736549 3.576547 1.425639 18 H 6.025593 4.960022 2.183884 1.796627 2.480066 19 H 4.779048 2.485755 1.796627 4.932518 2.971261 16 17 18 19 16 O 0.000000 17 O 2.567990 0.000000 18 H 3.678919 2.736547 0.000000 19 H 3.607755 3.576537 3.741645 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 0.656018 0.729999 -0.645297 2 6 0 0.656019 -0.729995 -0.645302 3 6 0 1.801633 -1.413584 -0.058621 4 6 0 2.852696 -0.724007 0.446793 5 6 0 2.852694 0.724008 0.446800 6 6 0 1.801629 1.413587 -0.058609 7 6 0 -0.484537 1.413627 -0.991815 8 6 0 -0.484536 -1.413622 -0.991820 9 1 0 1.783908 -2.503335 -0.058773 10 1 0 3.719376 -1.231817 0.868787 11 1 0 3.719372 1.231816 0.868799 12 1 0 1.783901 2.503337 -0.058751 13 1 0 -1.177445 1.091946 -1.763518 14 1 0 -0.600480 -2.466258 -0.760412 15 16 0 -1.811051 0.000000 0.371182 16 8 0 -1.422761 -0.000016 1.741047 17 8 0 -3.125186 0.000005 -0.181535 18 1 0 -1.177448 -1.091938 -1.763518 19 1 0 -0.600484 2.466261 -0.760400 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0039392 0.7010164 0.6546259 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 337.6913767448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Cheletropic\TS\aoz15_ex_3_cheletropic_TS_PM6_level.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000330 -0.000001 Ang= -0.04 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) = 0.400100665007E-02 A.U. after 15 cycles NFock= 14 Conv=0.88D-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 -0.000196664 -0.000162220 0.000082736 2 6 -0.000195881 0.000161765 0.000082511 3 6 0.000072912 0.000007242 -0.000061502 4 6 -0.000036857 0.000081830 0.000013829 5 6 -0.000036867 -0.000081841 0.000013786 6 6 0.000072939 -0.000007219 -0.000061483 7 6 0.000322210 -0.000010581 0.000111532 8 6 0.000321378 0.000010913 0.000111946 9 1 0.000000728 0.000001349 0.000001434 10 1 0.000002246 0.000000904 0.000001199 11 1 0.000002246 -0.000000901 0.000001208 12 1 0.000000737 -0.000001351 0.000001445 13 1 -0.000036029 0.000014135 -0.000051097 14 1 -0.000012021 -0.000008048 -0.000009545 15 16 -0.000224042 0.000000203 -0.000153292 16 8 0.000020745 -0.000000154 -0.000022358 17 8 -0.000029836 -0.000000010 -0.000001915 18 1 -0.000035939 -0.000014060 -0.000050937 19 1 -0.000012006 0.000008045 -0.000009497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322210 RMS 0.000093153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176661 RMS 0.000037881 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 0.00523 0.00595 0.00701 0.00829 Eigenvalues --- 0.00863 0.01058 0.01396 0.01587 0.01609 Eigenvalues --- 0.01738 0.01967 0.02112 0.02226 0.02305 Eigenvalues --- 0.02551 0.02864 0.03020 0.03204 0.03510 Eigenvalues --- 0.03611 0.04360 0.06523 0.07897 0.10239 Eigenvalues --- 0.10353 0.10915 0.11042 0.11053 0.11463 Eigenvalues --- 0.14752 0.14851 0.15952 0.22825 0.23455 Eigenvalues --- 0.25897 0.26181 0.26973 0.27098 0.27500 Eigenvalues --- 0.27975 0.30239 0.36513 0.38661 0.42322 Eigenvalues --- 0.49920 0.52528 0.57245 0.61199 0.64366 Eigenvalues --- 0.70755 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D21 D12 1 0.52579 0.52572 0.29725 -0.29720 0.24562 D24 R19 R22 A29 R3 1 -0.24558 0.11089 0.11084 -0.10980 -0.09203 RFO step: Lambda0=2.016753106D-06 Lambda=-6.05029626D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066947 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75899 0.00011 0.00000 -0.00028 -0.00028 2.75871 R2 2.75403 0.00006 0.00000 -0.00012 -0.00012 2.75391 R3 2.59677 -0.00018 0.00000 0.00025 0.00025 2.59702 R4 2.75403 0.00006 0.00000 -0.00012 -0.00012 2.75391 R5 2.59677 -0.00018 0.00000 0.00025 0.00025 2.59702 R6 2.56035 -0.00004 0.00000 0.00006 0.00006 2.56041 R7 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R8 2.73635 0.00007 0.00000 -0.00006 -0.00006 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56035 -0.00004 0.00000 0.00006 0.00006 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R13 2.05201 0.00000 0.00000 0.00003 0.00003 2.05203 R14 4.47819 0.00014 0.00000 -0.00325 -0.00325 4.47494 R15 2.04844 0.00000 0.00000 0.00003 0.00003 2.04847 R16 2.04844 0.00000 0.00000 0.00003 0.00003 2.04847 R17 4.47819 0.00014 0.00000 -0.00325 -0.00325 4.47494 R18 2.05201 0.00000 0.00000 0.00003 0.00003 2.05203 R19 4.68665 0.00000 0.00000 -0.00136 -0.00136 4.68529 R20 2.69065 0.00003 0.00000 0.00019 0.00019 2.69084 R21 2.69407 0.00003 0.00000 0.00014 0.00014 2.69421 R22 4.68664 0.00000 0.00000 -0.00135 -0.00135 4.68529 A1 2.05902 -0.00001 0.00000 0.00008 0.00008 2.05909 A2 2.09150 0.00001 0.00000 -0.00034 -0.00034 2.09116 A3 2.11837 0.00001 0.00000 0.00014 0.00014 2.11851 A4 2.05902 -0.00001 0.00000 0.00008 0.00008 2.05909 A5 2.09150 0.00001 0.00000 -0.00034 -0.00034 2.09116 A6 2.11837 0.00001 0.00000 0.00014 0.00014 2.11851 A7 2.11911 0.00000 0.00000 -0.00007 -0.00007 2.11904 A8 2.04447 0.00000 0.00000 0.00006 0.00006 2.04452 A9 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A10 2.10477 0.00002 0.00000 -0.00001 -0.00001 2.10477 A11 2.12275 -0.00001 0.00000 -0.00002 -0.00002 2.12273 A12 2.05565 -0.00001 0.00000 0.00003 0.00003 2.05568 A13 2.10477 0.00002 0.00000 -0.00001 -0.00001 2.10477 A14 2.05565 -0.00001 0.00000 0.00003 0.00003 2.05568 A15 2.12275 -0.00001 0.00000 -0.00002 -0.00002 2.12273 A16 2.11911 0.00000 0.00000 -0.00007 -0.00007 2.11904 A17 2.04447 0.00000 0.00000 0.00006 0.00006 2.04452 A18 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A19 2.16696 0.00003 0.00000 -0.00006 -0.00006 2.16690 A20 1.59360 0.00003 0.00000 0.00078 0.00078 1.59438 A21 2.11536 0.00000 0.00000 -0.00015 -0.00015 2.11521 A22 1.95103 -0.00002 0.00000 -0.00011 -0.00011 1.95092 A23 1.97862 -0.00003 0.00000 -0.00070 -0.00070 1.97792 A24 2.11536 0.00000 0.00000 -0.00015 -0.00015 2.11521 A25 1.59361 0.00003 0.00000 0.00078 0.00078 1.59438 A26 2.16696 0.00003 0.00000 -0.00006 -0.00006 2.16690 A27 1.97862 -0.00003 0.00000 -0.00070 -0.00070 1.97792 A28 1.95103 -0.00002 0.00000 -0.00011 -0.00011 1.95092 A29 1.27834 -0.00006 0.00000 0.00064 0.00064 1.27898 A30 1.98310 -0.00001 0.00000 -0.00068 -0.00068 1.98241 A31 1.86815 0.00002 0.00000 0.00123 0.00123 1.86938 A32 1.18593 -0.00002 0.00000 0.00067 0.00067 1.18660 A33 1.18593 -0.00002 0.00000 0.00067 0.00067 1.18660 A34 1.98308 -0.00001 0.00000 -0.00067 -0.00067 1.98241 A35 1.86816 0.00002 0.00000 0.00123 0.00123 1.86939 A36 2.43173 -0.00001 0.00000 -0.00048 -0.00048 2.43125 A37 1.47243 0.00002 0.00000 0.00122 0.00122 1.47364 A38 0.91184 0.00000 0.00000 0.00057 0.00057 0.91241 A39 2.24514 0.00000 0.00000 -0.00091 -0.00091 2.24422 A40 2.43172 -0.00001 0.00000 -0.00047 -0.00047 2.43125 A41 1.47243 0.00002 0.00000 0.00121 0.00121 1.47364 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.96325 0.00000 0.00000 -0.00078 -0.00078 2.96247 D3 -2.96326 0.00000 0.00000 0.00078 0.00078 -2.96247 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.02530 0.00000 0.00000 0.00005 0.00005 0.02534 D6 -3.13340 0.00000 0.00000 -0.00001 -0.00001 -3.13340 D7 2.98566 0.00000 0.00000 -0.00079 -0.00079 2.98487 D8 -0.17303 0.00000 0.00000 -0.00085 -0.00085 -0.17388 D9 -0.64046 0.00006 0.00000 -0.00236 -0.00236 -0.64282 D10 0.79410 0.00000 0.00000 -0.00086 -0.00086 0.79325 D11 2.86284 0.00000 0.00000 -0.00122 -0.00122 2.86162 D12 2.68567 0.00006 0.00000 -0.00154 -0.00154 2.68413 D13 -2.16294 0.00000 0.00000 -0.00004 -0.00004 -2.16298 D14 -0.09421 0.00000 0.00000 -0.00040 -0.00040 -0.09461 D15 -0.02529 0.00000 0.00000 -0.00005 -0.00005 -0.02534 D16 3.13340 0.00000 0.00000 0.00000 0.00000 3.13340 D17 -2.98566 0.00000 0.00000 0.00079 0.00079 -2.98487 D18 0.17303 0.00000 0.00000 0.00085 0.00085 0.17388 D19 -2.86284 0.00000 0.00000 0.00122 0.00122 -2.86162 D20 -0.79410 0.00000 0.00000 0.00085 0.00085 -0.79325 D21 0.64046 -0.00006 0.00000 0.00236 0.00236 0.64282 D22 0.09421 0.00000 0.00000 0.00041 0.00041 0.09461 D23 2.16295 0.00000 0.00000 0.00004 0.00004 2.16299 D24 -2.68568 -0.00006 0.00000 0.00155 0.00155 -2.68413 D25 0.02595 0.00000 0.00000 0.00005 0.00005 0.02600 D26 -3.12074 0.00000 0.00000 0.00006 0.00006 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.13669 0.00000 0.00000 0.00001 0.00001 3.13669 D31 -3.13669 0.00000 0.00000 -0.00001 -0.00001 -3.13669 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.02595 0.00000 0.00000 -0.00005 -0.00005 -0.02600 D34 3.13347 0.00000 0.00000 0.00001 0.00001 3.13348 D35 3.12074 0.00000 0.00000 -0.00006 -0.00006 3.12068 D36 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D37 -0.88023 0.00003 0.00000 0.00049 0.00049 -0.87974 D38 1.02164 0.00000 0.00000 0.00010 0.00010 1.02173 D39 -2.68081 0.00002 0.00000 -0.00069 -0.00069 -2.68151 D40 -1.34719 0.00002 0.00000 0.00038 0.00038 -1.34681 D41 -3.06282 0.00001 0.00000 0.00047 0.00047 -3.06235 D42 -1.16094 -0.00001 0.00000 0.00008 0.00008 -1.16087 D43 1.41979 0.00001 0.00000 -0.00071 -0.00071 1.41907 D44 2.75341 0.00000 0.00000 0.00036 0.00036 2.75377 D45 0.88023 -0.00003 0.00000 -0.00049 -0.00049 0.87974 D46 1.34719 -0.00002 0.00000 -0.00038 -0.00038 1.34681 D47 -1.02166 0.00000 0.00000 -0.00008 -0.00008 -1.02173 D48 2.68081 -0.00002 0.00000 0.00070 0.00070 2.68151 D49 3.06282 -0.00001 0.00000 -0.00047 -0.00047 3.06235 D50 -2.75341 0.00000 0.00000 -0.00036 -0.00036 -2.75377 D51 1.16093 0.00001 0.00000 -0.00006 -0.00006 1.16087 D52 -1.41979 -0.00001 0.00000 0.00072 0.00072 -1.41908 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.003016 0.001800 NO RMS Displacement 0.000669 0.001200 YES Predicted change in Energy= 7.059107D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654968 -0.730019 0.648601 2 6 0 0.655006 0.729827 0.648793 3 6 0 1.798964 1.413532 0.059173 4 6 0 2.848705 0.723984 -0.449109 5 6 0 2.848667 -0.724000 -0.449300 6 6 0 1.798890 -1.413628 0.058801 7 6 0 -0.485278 -1.413320 0.997304 8 6 0 -0.485205 1.413096 0.997676 9 1 0 1.781252 2.503279 0.059525 10 1 0 3.714274 1.231852 -0.873307 11 1 0 3.714210 -1.231802 -0.873631 12 1 0 1.781121 -2.503374 0.058866 13 1 0 -1.175474 -1.092461 1.771796 14 1 0 -0.602230 2.465494 0.765664 15 16 0 -1.814697 0.000100 -0.360078 16 8 0 -1.429601 0.000271 -1.730946 17 8 0 -3.128105 0.000060 0.194555 18 1 0 -1.175417 1.092069 1.772082 19 1 0 -0.602358 -2.465651 0.765015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459846 0.000000 3 C 2.500192 1.457307 0.000000 4 C 2.851591 2.453108 1.354911 0.000000 5 C 2.453108 2.851591 2.435050 1.447984 0.000000 6 C 1.457307 2.500192 2.827160 2.435050 1.354911 7 C 1.374284 2.452507 3.753524 4.216115 3.699056 8 C 2.452507 1.374284 2.469456 3.699056 4.216115 9 H 3.474153 2.181925 1.089891 2.136366 3.437094 10 H 3.940113 3.453685 2.137976 1.089534 2.180463 11 H 3.453685 3.940113 3.396481 2.180463 1.089534 12 H 2.181925 3.474154 3.916947 3.437094 2.136366 13 H 2.177946 2.816474 4.249747 4.942257 4.611154 14 H 3.435921 2.146355 2.715048 4.051849 4.853628 15 S 2.765819 2.765819 3.902833 4.720090 4.720090 16 O 3.246690 3.246691 3.952906 4.524463 4.524463 17 O 3.879538 3.879539 5.127596 6.054802 6.054801 18 H 2.816474 2.177946 3.447367 4.611154 4.942257 19 H 2.146355 3.435921 4.616559 4.853628 4.051849 6 7 8 9 10 6 C 0.000000 7 C 2.469456 0.000000 8 C 3.753524 2.826416 0.000000 9 H 3.916947 4.621292 2.684297 0.000000 10 H 3.396481 5.303995 4.600983 2.494650 0.000000 11 H 2.137976 4.600984 5.303995 4.307893 2.463655 12 H 1.089891 2.684297 4.621292 5.006654 4.307893 13 H 3.447367 1.085890 2.711742 4.960186 6.025664 14 H 4.616559 3.887484 1.084004 2.486171 4.779153 15 S 3.902832 2.368037 2.368038 4.401457 5.687718 16 O 3.952905 3.214551 3.214552 4.447518 5.358338 17 O 5.127594 3.102674 3.102676 5.512361 7.033903 18 H 4.249747 2.711742 1.085890 3.696791 5.561178 19 H 2.715048 1.084004 3.887484 5.556040 5.915145 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 5.561178 3.696791 0.000000 14 H 5.915145 5.556040 3.741651 0.000000 15 S 5.687718 4.401455 2.479351 2.969097 0.000000 16 O 5.358338 4.447517 3.678022 3.604848 1.423931 17 O 7.033902 5.512359 2.737528 3.575552 1.425713 18 H 6.025664 4.960186 2.184529 1.796585 2.479351 19 H 4.779153 2.486171 1.796585 4.931144 2.969095 16 17 18 19 16 O 0.000000 17 O 2.567581 0.000000 18 H 3.678022 2.737528 0.000000 19 H 3.604847 3.575549 3.741650 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 0.656046 0.729923 -0.645263 2 6 0 0.656047 -0.729924 -0.645262 3 6 0 1.801645 -1.413580 -0.058780 4 6 0 2.852833 -0.723991 0.446448 5 6 0 2.852832 0.723993 0.446448 6 6 0 1.801644 1.413580 -0.058782 7 6 0 -0.485162 1.413207 -0.990840 8 6 0 -0.485161 -1.413209 -0.990838 9 1 0 1.783905 -2.503327 -0.058938 10 1 0 3.719582 -1.231826 0.868270 11 1 0 3.719581 1.231829 0.868269 12 1 0 1.783903 2.503327 -0.058940 13 1 0 -1.177547 1.092263 -1.763339 14 1 0 -0.601558 -2.465573 -0.758358 15 16 0 -1.810783 0.000000 0.370473 16 8 0 -1.421823 0.000001 1.740250 17 8 0 -3.125750 0.000000 -0.180454 18 1 0 -1.177547 -1.092266 -1.763337 19 1 0 -0.601560 2.465571 -0.758360 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052775 0.7011203 0.6546369 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 337.7116798386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Cheletropic\TS\aoz15_ex_3_cheletropic_TS_PM6_level.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000067 0.000000 Ang= 0.01 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) = 0.400173703912E-02 A.U. after 12 cycles NFock= 11 Conv=0.57D-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 -0.000006380 -0.000005422 0.000002807 2 6 -0.000006276 0.000005356 0.000002786 3 6 0.000002375 0.000000429 -0.000002217 4 6 -0.000001128 0.000002724 0.000000394 5 6 -0.000001139 -0.000002719 0.000000390 6 6 0.000002371 -0.000000429 -0.000002209 7 6 0.000009730 -0.000000333 0.000004406 8 6 0.000009625 0.000000376 0.000004428 9 1 0.000000052 0.000000058 0.000000098 10 1 0.000000082 0.000000035 0.000000044 11 1 0.000000085 -0.000000036 0.000000042 12 1 0.000000052 -0.000000054 0.000000098 13 1 -0.000000868 0.000000188 -0.000001661 14 1 -0.000000535 -0.000000396 -0.000000583 15 16 -0.000005754 0.000000016 -0.000005584 16 8 0.000000047 -0.000000008 -0.000001211 17 8 -0.000000940 0.000000003 0.000000187 18 1 -0.000000871 -0.000000193 -0.000001639 19 1 -0.000000528 0.000000405 -0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009730 RMS 0.000002946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005551 RMS 0.000001202 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 --- -0.03914 0.00523 0.00595 0.00698 0.00830 Eigenvalues --- 0.00863 0.01058 0.01396 0.01506 0.01609 Eigenvalues --- 0.01740 0.01967 0.02134 0.02226 0.02305 Eigenvalues --- 0.02551 0.02864 0.03022 0.03212 0.03510 Eigenvalues --- 0.03606 0.04341 0.06521 0.07897 0.10254 Eigenvalues --- 0.10353 0.10915 0.11042 0.11054 0.11463 Eigenvalues --- 0.14752 0.14851 0.15952 0.22825 0.23457 Eigenvalues --- 0.25898 0.26181 0.26976 0.27098 0.27500 Eigenvalues --- 0.27975 0.30243 0.36551 0.38661 0.42323 Eigenvalues --- 0.49920 0.52529 0.57245 0.61227 0.64366 Eigenvalues --- 0.70755 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D21 D12 1 0.52675 0.52670 0.29568 -0.29562 0.24154 D24 R19 R22 A29 R3 1 -0.24150 0.11656 0.11650 -0.10928 -0.09022 RFO step: Lambda0=2.030633304D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002202 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 0.00000 0.00000 -0.00001 -0.00001 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59702 -0.00001 0.00000 0.00001 0.00001 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 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R14 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R15 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R16 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R17 4.47494 0.00000 0.00000 -0.00011 -0.00011 4.47484 R18 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R19 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68527 R20 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R21 2.69421 0.00000 0.00000 0.00001 0.00001 2.69421 R22 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68527 A1 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A3 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A4 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A6 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A7 2.11904 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 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A20 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A21 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A22 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A23 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97788 A24 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A25 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A26 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A27 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97788 A28 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A29 1.27898 0.00000 0.00000 0.00002 0.00002 1.27900 A30 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A31 1.86938 0.00000 0.00000 0.00002 0.00002 1.86940 A32 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A33 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A34 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A35 1.86939 0.00000 0.00000 0.00002 0.00002 1.86940 A36 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 A37 1.47364 0.00000 0.00000 0.00001 0.00001 1.47366 A38 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 A39 2.24422 0.00000 0.00000 -0.00003 -0.00003 2.24419 A40 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 A41 1.47364 0.00000 0.00000 0.00001 0.00001 1.47366 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.96247 0.00000 0.00000 -0.00003 -0.00003 2.96244 D3 -2.96247 0.00000 0.00000 0.00003 0.00003 -2.96244 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D6 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D7 2.98487 0.00000 0.00000 -0.00004 -0.00004 2.98483 D8 -0.17388 0.00000 0.00000 -0.00004 -0.00004 -0.17392 D9 -0.64282 0.00000 0.00000 -0.00008 -0.00008 -0.64290 D10 0.79325 0.00000 0.00000 -0.00002 -0.00002 0.79322 D11 2.86162 0.00000 0.00000 -0.00005 -0.00005 2.86157 D12 2.68413 0.00000 0.00000 -0.00005 -0.00005 2.68408 D13 -2.16298 0.00000 0.00000 0.00001 0.00001 -2.16298 D14 -0.09461 0.00000 0.00000 -0.00002 -0.00002 -0.09463 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 -2.98487 0.00000 0.00000 0.00004 0.00004 -2.98483 D18 0.17388 0.00000 0.00000 0.00004 0.00004 0.17392 D19 -2.86162 0.00000 0.00000 0.00005 0.00005 -2.86157 D20 -0.79325 0.00000 0.00000 0.00002 0.00002 -0.79322 D21 0.64282 0.00000 0.00000 0.00008 0.00008 0.64290 D22 0.09461 0.00000 0.00000 0.00002 0.00002 0.09463 D23 2.16299 0.00000 0.00000 -0.00001 -0.00001 2.16298 D24 -2.68413 0.00000 0.00000 0.00005 0.00005 -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 -3.13349 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 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D38 1.02173 0.00000 0.00000 0.00002 0.00002 1.02176 D39 -2.68151 0.00000 0.00000 -0.00001 -0.00001 -2.68151 D40 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D41 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D42 -1.16087 0.00000 0.00000 0.00003 0.00003 -1.16084 D43 1.41907 0.00000 0.00000 0.00000 0.00000 1.41907 D44 2.75377 0.00000 0.00000 0.00001 0.00001 2.75379 D45 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D46 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D47 -1.02173 0.00000 0.00000 -0.00002 -0.00002 -1.02176 D48 2.68151 0.00000 0.00000 0.00001 0.00001 2.68151 D49 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D50 -2.75377 0.00000 0.00000 -0.00001 -0.00001 -2.75379 D51 1.16087 0.00000 0.00000 -0.00003 -0.00003 1.16084 D52 -1.41908 0.00000 0.00000 0.00000 0.00000 -1.41907 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000111 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy= 7.194793D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.368 -DE/DX = 0.0 ! ! R15 R(7,19) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.084 -DE/DX = 0.0 ! ! R17 R(8,15) 2.368 -DE/DX = 0.0 ! ! R18 R(8,18) 1.0859 -DE/DX = 0.0 ! ! R19 R(13,15) 2.4794 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R21 R(15,17) 1.4257 -DE/DX = 0.0 ! ! R22 R(15,18) 2.4794 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9774 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8145 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3817 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9774 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8145 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3817 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4123 -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) 121.6235 -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) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4123 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1426 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.154 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3514 -DE/DX = 0.0 ! ! A21 A(1,7,19) 121.1927 -DE/DX = 0.0 ! ! A22 A(13,7,19) 111.7794 -DE/DX = 0.0 ! ! A23 A(15,7,19) 113.3263 -DE/DX = 0.0 ! ! A24 A(2,8,14) 121.1927 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3513 -DE/DX = 0.0 ! ! A26 A(2,8,18) 124.154 -DE/DX = 0.0 ! ! A27 A(14,8,15) 113.3263 -DE/DX = 0.0 ! ! A28 A(14,8,18) 111.7794 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.2799 -DE/DX = 0.0 ! ! A30 A(7,15,16) 113.584 -DE/DX = 0.0 ! ! A31 A(7,15,17) 107.1079 -DE/DX = 0.0 ! ! A32 A(7,15,18) 67.9871 -DE/DX = 0.0 ! ! A33 A(8,15,13) 67.9871 -DE/DX = 0.0 ! ! A34 A(8,15,16) 113.5839 -DE/DX = 0.0 ! ! A35 A(8,15,17) 107.1079 -DE/DX = 0.0 ! ! A36 A(13,15,16) 139.3002 -DE/DX = 0.0 ! ! A37 A(13,15,17) 84.4334 -DE/DX = 0.0 ! ! A38 A(13,15,18) 52.2773 -DE/DX = 0.0 ! ! A39 A(16,15,17) 128.5844 -DE/DX = 0.0 ! ! A40 A(16,15,18) 139.3001 -DE/DX = 0.0 ! ! A41 A(17,15,18) 84.4334 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.7373 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.7373 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4521 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.5307 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.0202 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -9.9626 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) -36.831 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 45.4498 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) 163.9588 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) 153.7893 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -123.9299 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) -5.4209 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.4521 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.5307 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.0202 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 9.9626 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -163.9588 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -45.4497 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 36.831 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 5.4209 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 123.9299 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -153.7893 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.4898 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.8018 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.5353 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.1731 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.7193 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.7193 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.5353 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 178.8018 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.1731 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -50.4056 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 58.5411 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -153.639 -DE/DX = 0.0 ! ! D40 D(1,7,15,18) -77.1664 -DE/DX = 0.0 ! ! D41 D(19,7,15,8) -175.4596 -DE/DX = 0.0 ! ! D42 D(19,7,15,16) -66.5129 -DE/DX = 0.0 ! ! D43 D(19,7,15,17) 81.307 -DE/DX = 0.0 ! ! D44 D(19,7,15,18) 157.7796 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) 50.4056 -DE/DX = 0.0 ! ! D46 D(2,8,15,13) 77.1664 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -58.5411 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 153.639 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 175.4596 -DE/DX = 0.0 ! ! D50 D(14,8,15,13) -157.7796 -DE/DX = 0.0 ! ! D51 D(14,8,15,16) 66.5129 -DE/DX = 0.0 ! ! D52 D(14,8,15,17) -81.3071 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654968 -0.730019 0.648601 2 6 0 0.655006 0.729827 0.648793 3 6 0 1.798964 1.413532 0.059173 4 6 0 2.848705 0.723984 -0.449109 5 6 0 2.848667 -0.724000 -0.449300 6 6 0 1.798890 -1.413628 0.058801 7 6 0 -0.485278 -1.413320 0.997304 8 6 0 -0.485205 1.413096 0.997676 9 1 0 1.781252 2.503279 0.059525 10 1 0 3.714274 1.231852 -0.873307 11 1 0 3.714210 -1.231802 -0.873631 12 1 0 1.781121 -2.503374 0.058866 13 1 0 -1.175474 -1.092461 1.771796 14 1 0 -0.602230 2.465494 0.765664 15 16 0 -1.814697 0.000100 -0.360078 16 8 0 -1.429601 0.000271 -1.730946 17 8 0 -3.128105 0.000060 0.194555 18 1 0 -1.175417 1.092069 1.772082 19 1 0 -0.602358 -2.465651 0.765015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459846 0.000000 3 C 2.500192 1.457307 0.000000 4 C 2.851591 2.453108 1.354911 0.000000 5 C 2.453108 2.851591 2.435050 1.447984 0.000000 6 C 1.457307 2.500192 2.827160 2.435050 1.354911 7 C 1.374284 2.452507 3.753524 4.216115 3.699056 8 C 2.452507 1.374284 2.469456 3.699056 4.216115 9 H 3.474153 2.181925 1.089891 2.136366 3.437094 10 H 3.940113 3.453685 2.137976 1.089534 2.180463 11 H 3.453685 3.940113 3.396481 2.180463 1.089534 12 H 2.181925 3.474154 3.916947 3.437094 2.136366 13 H 2.177946 2.816474 4.249747 4.942257 4.611154 14 H 3.435921 2.146355 2.715048 4.051849 4.853628 15 S 2.765819 2.765819 3.902833 4.720090 4.720090 16 O 3.246690 3.246691 3.952906 4.524463 4.524463 17 O 3.879538 3.879539 5.127596 6.054802 6.054801 18 H 2.816474 2.177946 3.447367 4.611154 4.942257 19 H 2.146355 3.435921 4.616559 4.853628 4.051849 6 7 8 9 10 6 C 0.000000 7 C 2.469456 0.000000 8 C 3.753524 2.826416 0.000000 9 H 3.916947 4.621292 2.684297 0.000000 10 H 3.396481 5.303995 4.600983 2.494650 0.000000 11 H 2.137976 4.600984 5.303995 4.307893 2.463655 12 H 1.089891 2.684297 4.621292 5.006654 4.307893 13 H 3.447367 1.085890 2.711742 4.960186 6.025664 14 H 4.616559 3.887484 1.084004 2.486171 4.779153 15 S 3.902832 2.368037 2.368038 4.401457 5.687718 16 O 3.952905 3.214551 3.214552 4.447518 5.358338 17 O 5.127594 3.102674 3.102676 5.512361 7.033903 18 H 4.249747 2.711742 1.085890 3.696791 5.561178 19 H 2.715048 1.084004 3.887484 5.556040 5.915145 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 5.561178 3.696791 0.000000 14 H 5.915145 5.556040 3.741651 0.000000 15 S 5.687718 4.401455 2.479351 2.969097 0.000000 16 O 5.358338 4.447517 3.678022 3.604848 1.423931 17 O 7.033902 5.512359 2.737528 3.575552 1.425713 18 H 6.025664 4.960186 2.184529 1.796585 2.479351 19 H 4.779153 2.486171 1.796585 4.931144 2.969095 16 17 18 19 16 O 0.000000 17 O 2.567581 0.000000 18 H 3.678022 2.737528 0.000000 19 H 3.604847 3.575549 3.741650 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 0.656046 0.729923 -0.645263 2 6 0 0.656047 -0.729924 -0.645262 3 6 0 1.801645 -1.413580 -0.058780 4 6 0 2.852833 -0.723991 0.446448 5 6 0 2.852832 0.723993 0.446448 6 6 0 1.801644 1.413580 -0.058782 7 6 0 -0.485162 1.413207 -0.990840 8 6 0 -0.485161 -1.413209 -0.990838 9 1 0 1.783905 -2.503327 -0.058938 10 1 0 3.719582 -1.231826 0.868270 11 1 0 3.719581 1.231829 0.868269 12 1 0 1.783903 2.503327 -0.058940 13 1 0 -1.177547 1.092263 -1.763339 14 1 0 -0.601558 -2.465573 -0.758358 15 16 0 -1.810783 0.000000 0.370473 16 8 0 -1.421823 0.000001 1.740250 17 8 0 -3.125750 0.000000 -0.180454 18 1 0 -1.177547 -1.092266 -1.763337 19 1 0 -0.601560 2.465571 -0.758360 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052775 0.7011203 0.6546369 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -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 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06067 0.41303 -0.05960 -0.25026 -0.30073 2 1PX -0.02543 0.02945 -0.00347 0.18556 -0.00027 3 1PY -0.01004 -0.06034 0.00581 0.02707 -0.20439 4 1PZ 0.00349 0.03334 0.00416 0.06584 -0.01898 5 2 C 1S 0.06067 0.41303 -0.05960 -0.25026 0.30073 6 1PX -0.02543 0.02945 -0.00347 0.18556 0.00027 7 1PY 0.01004 0.06034 -0.00581 -0.02707 -0.20439 8 1PZ 0.00349 0.03334 0.00416 0.06584 0.01898 9 3 C 1S 0.01806 0.32673 -0.04902 0.17464 0.38235 10 1PX -0.00965 -0.01727 -0.00023 0.15219 -0.03734 11 1PY 0.00713 0.11650 -0.01664 0.06355 0.00331 12 1PZ -0.00276 -0.00815 0.00171 0.06943 -0.01755 13 4 C 1S 0.00848 0.29617 -0.04784 0.38777 0.17280 14 1PX -0.00569 -0.09897 0.01417 -0.03797 -0.07633 15 1PY 0.00161 0.04477 -0.00723 0.06444 -0.11991 16 1PZ -0.00227 -0.04783 0.00738 -0.01981 -0.03667 17 5 C 1S 0.00848 0.29617 -0.04784 0.38777 -0.17280 18 1PX -0.00569 -0.09897 0.01417 -0.03797 0.07633 19 1PY -0.00161 -0.04477 0.00723 -0.06444 -0.11991 20 1PZ -0.00227 -0.04783 0.00738 -0.01981 0.03667 21 6 C 1S 0.01806 0.32673 -0.04902 0.17464 -0.38234 22 1PX -0.00965 -0.01727 -0.00023 0.15219 0.03734 23 1PY -0.00713 -0.11650 0.01664 -0.06355 0.00331 24 1PZ -0.00276 -0.00815 0.00171 0.06943 0.01755 25 7 C 1S 0.06749 0.19936 -0.05041 -0.31641 -0.30272 26 1PX -0.00850 0.08853 0.00021 -0.05477 -0.09978 27 1PY -0.02723 -0.06519 0.01343 0.07968 -0.00184 28 1PZ 0.01848 0.02934 0.00668 -0.00869 -0.03427 29 8 C 1S 0.06749 0.19936 -0.05041 -0.31641 0.30271 30 1PX -0.00850 0.08853 0.00021 -0.05477 0.09978 31 1PY 0.02723 0.06519 -0.01343 -0.07968 -0.00184 32 1PZ 0.01848 0.02934 0.00668 -0.00869 0.03427 33 9 H 1S 0.00608 0.09960 -0.01539 0.04585 0.17473 34 10 H 1S 0.00150 0.08381 -0.01417 0.14412 0.06974 35 11 H 1S 0.00150 0.08381 -0.01417 0.14412 -0.06974 36 12 H 1S 0.00608 0.09960 -0.01539 0.04585 -0.17473 37 13 H 1S 0.03844 0.06965 -0.03631 -0.14306 -0.09384 38 14 H 1S 0.02308 0.06507 -0.01686 -0.10629 0.14077 39 15 S 1S 0.63389 -0.02778 -0.00742 -0.02250 0.00000 40 1PX -0.15142 0.12078 0.30235 -0.09624 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 -0.04853 42 1PZ 0.14321 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0.83412 39 15 S 1S 1.80180 40 1PX 0.81611 41 1PY 0.75529 42 1PZ 0.80753 43 1D 0 0.10735 44 1D+1 0.20230 45 1D-1 0.05505 46 1D+2 0.06771 47 1D-2 0.04651 48 16 O 1S 1.87481 49 1PX 1.66810 50 1PY 1.63617 51 1PZ 1.46483 52 17 O 1S 1.87419 53 1PX 1.51518 54 1PY 1.64440 55 1PZ 1.63910 56 18 H 1S 0.82430 57 19 H 1S 0.83412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948790 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948791 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172170 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 4.125512 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172171 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 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0.834116 Mulliken charges: 1 1 C 0.051210 2 C 0.051209 3 C -0.172170 4 C -0.125512 5 C -0.125512 6 C -0.172171 7 C -0.412627 8 C -0.412626 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.175703 14 H 0.165884 15 S 1.340362 16 O -0.643899 17 O -0.672865 18 H 0.175703 19 H 0.165884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051210 2 C 0.051209 3 C -0.016684 4 C 0.024715 5 C 0.024715 6 C -0.016685 7 C -0.071040 8 C -0.071039 15 S 1.340362 16 O -0.643899 17 O -0.672865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377116798386D+02 E-N=-6.035222820291D+02 KE=-3.434125076956D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179093 -0.911279 2 O -1.109518 -1.101018 3 O -1.091790 -0.871274 4 O -1.031673 -1.024893 5 O -0.997330 -1.002863 6 O -0.910144 -0.910249 7 O -0.858971 -0.859476 8 O -0.782179 -0.777059 9 O -0.736732 -0.735604 10 O -0.731250 -0.607863 11 O -0.640870 -0.624416 12 O -0.619889 -0.575839 13 O -0.601198 -0.606867 14 O -0.554955 -0.472071 15 O -0.552545 -0.403009 16 O -0.541594 -0.426808 17 O -0.537174 -0.519992 18 O -0.532716 -0.426755 19 O -0.521923 -0.533827 20 O -0.512253 -0.481293 21 O -0.481916 -0.442142 22 O -0.466790 -0.448289 23 O -0.443618 -0.438849 24 O -0.435139 -0.269253 25 O -0.431656 -0.268672 26 O -0.415215 -0.381821 27 O -0.398903 -0.404881 28 O -0.329451 -0.289213 29 O -0.329426 -0.355050 30 V -0.054839 -0.293514 31 V -0.015583 -0.176827 32 V 0.016251 -0.263521 33 V 0.027783 -0.230589 34 V 0.046740 -0.097466 35 V 0.082053 -0.238586 36 V 0.102044 -0.037330 37 V 0.130768 -0.214235 38 V 0.134065 -0.206934 39 V 0.148557 -0.229273 40 V 0.159655 -0.195998 41 V 0.169937 -0.217925 42 V 0.175800 -0.197582 43 V 0.183567 -0.207582 44 V 0.196616 -0.235347 45 V 0.197517 -0.222739 46 V 0.201913 -0.240599 47 V 0.204241 -0.244155 48 V 0.208171 -0.268417 49 V 0.213879 -0.230411 50 V 0.215101 -0.230319 51 V 0.215317 -0.232411 52 V 0.220597 -0.224939 53 V 0.289540 -0.077372 54 V 0.292947 -0.123734 55 V 0.301232 -0.085609 56 V 0.302120 -0.106762 57 V 0.337427 -0.036237 Total kinetic energy from orbitals=-3.434125076956D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RPM6|ZDO|C8H8O2S1|AOZ15|26-Jan-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integ ral=grid=ultrafine pop=full||Title Card Required||0,1|C,0.654968162,-0 .7300188807,0.6486007688|C,0.6550060337,0.7298271729,0.6487929127|C,1. 7989635613,1.4135318611,0.0591731559|C,2.8487046372,0.7239837338,-0.44 9109321|C,2.8486669925,-0.7240004491,-0.4492999774|C,1.798890032,-1.41 36277957,0.0588008954|C,-0.4852782362,-1.413320241,0.997304455|C,-0.48 52046941,1.4130959798,0.9976763604|H,1.7812516775,2.5032793591,0.05952 49932|H,3.7142738363,1.2318522988,-0.8733070478|H,3.7142097665,-1.2318 023073,-0.8736314472|H,1.7811214323,-2.5033744297,0.0588657093|H,-1.17 54736967,-1.0924608994,1.7717956568|H,-0.6022300768,2.4654935032,0.765 6640824|S,-1.8146971132,0.0001001713,-0.3600776652|O,-1.4296013334,0.0 002705059,-1.7309464763|O,-3.1281051436,0.0000604642,0.1945554451|H,-1 .1754174491,1.0920685158,1.7720824076|H,-0.6023583881,-2.465650563,0.7 650150923||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=5.709e -009|RMSF=2.946e-006|Dipole=1.2699222,-0.0001322,0.7647578|PG=C01 [X(C 8H8O2S1)]||@ SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE: TO DO IS TO BE -- SOCRATES TO BE IS TO DO -- SARTRE OO BE DO BE DO -- SINATRA Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 11:49:53 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Cheletropic\TS\aoz15_ex_3_cheletropic_TS_PM6_level.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.654968162,-0.7300188807,0.6486007688 C,0,0.6550060337,0.7298271729,0.6487929127 C,0,1.7989635613,1.4135318611,0.0591731559 C,0,2.8487046372,0.7239837338,-0.449109321 C,0,2.8486669925,-0.7240004491,-0.4492999774 C,0,1.798890032,-1.4136277957,0.0588008954 C,0,-0.4852782362,-1.413320241,0.997304455 C,0,-0.4852046941,1.4130959798,0.9976763604 H,0,1.7812516775,2.5032793591,0.0595249932 H,0,3.7142738363,1.2318522988,-0.8733070478 H,0,3.7142097665,-1.2318023073,-0.8736314472 H,0,1.7811214323,-2.5033744297,0.0588657093 H,0,-1.1754736967,-1.0924608994,1.7717956568 H,0,-0.6022300768,2.4654935032,0.7656640824 S,0,-1.8146971132,0.0001001713,-0.3600776652 O,0,-1.4296013334,0.0002705059,-1.7309464763 O,0,-3.1281051436,0.0000604642,0.1945554451 H,0,-1.1754174491,1.0920685158,1.7720824076 H,0,-0.6023583881,-2.465650563,0.7650150923 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.368 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.084 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.084 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.368 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.0859 calculate D2E/DX2 analytically ! ! R19 R(13,15) 2.4794 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.4239 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.4257 calculate D2E/DX2 analytically ! ! R22 R(15,18) 2.4794 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9774 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8145 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3817 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9774 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8145 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3817 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4123 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) 121.6235 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) 121.6235 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4123 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1426 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4376 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.154 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3514 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 121.1927 calculate D2E/DX2 analytically ! ! A22 A(13,7,19) 111.7794 calculate D2E/DX2 analytically ! ! A23 A(15,7,19) 113.3263 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 121.1927 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 91.3513 calculate D2E/DX2 analytically ! ! A26 A(2,8,18) 124.154 calculate D2E/DX2 analytically ! ! A27 A(14,8,15) 113.3263 calculate D2E/DX2 analytically ! ! A28 A(14,8,18) 111.7794 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 73.2799 calculate D2E/DX2 analytically ! ! A30 A(7,15,16) 113.584 calculate D2E/DX2 analytically ! ! A31 A(7,15,17) 107.1079 calculate D2E/DX2 analytically ! ! A32 A(7,15,18) 67.9871 calculate D2E/DX2 analytically ! ! A33 A(8,15,13) 67.9871 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 113.5839 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 107.1079 calculate D2E/DX2 analytically ! ! A36 A(13,15,16) 139.3002 calculate D2E/DX2 analytically ! ! A37 A(13,15,17) 84.4334 calculate D2E/DX2 analytically ! ! A38 A(13,15,18) 52.2773 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 128.5844 calculate D2E/DX2 analytically ! ! A40 A(16,15,18) 139.3001 calculate D2E/DX2 analytically ! ! A41 A(17,15,18) 84.4334 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.7373 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.7373 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.4521 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.5307 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 171.0202 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -9.9626 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) -36.831 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 45.4498 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) 163.9588 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) 153.7893 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) -123.9299 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) -5.4209 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -1.4521 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.5307 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -171.0202 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 9.9626 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -163.9588 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) -45.4497 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 36.831 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 5.4209 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) 123.9299 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -153.7893 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.4898 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -178.8018 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.5353 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.1731 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.7193 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.7193 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.4898 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.5353 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 178.8018 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.1731 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) -50.4056 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 58.5411 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -153.639 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,18) -77.1664 calculate D2E/DX2 analytically ! ! D41 D(19,7,15,8) -175.4596 calculate D2E/DX2 analytically ! ! D42 D(19,7,15,16) -66.5129 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,17) 81.307 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,18) 157.7796 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) 50.4056 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,13) 77.1664 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -58.5411 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 153.639 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 175.4596 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,13) -157.7796 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,16) 66.5129 calculate D2E/DX2 analytically ! ! D52 D(14,8,15,17) -81.3071 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 0.654968 -0.730019 0.648601 2 6 0 0.655006 0.729827 0.648793 3 6 0 1.798964 1.413532 0.059173 4 6 0 2.848705 0.723984 -0.449109 5 6 0 2.848667 -0.724000 -0.449300 6 6 0 1.798890 -1.413628 0.058801 7 6 0 -0.485278 -1.413320 0.997304 8 6 0 -0.485205 1.413096 0.997676 9 1 0 1.781252 2.503279 0.059525 10 1 0 3.714274 1.231852 -0.873307 11 1 0 3.714210 -1.231802 -0.873631 12 1 0 1.781121 -2.503374 0.058866 13 1 0 -1.175474 -1.092461 1.771796 14 1 0 -0.602230 2.465494 0.765664 15 16 0 -1.814697 0.000100 -0.360078 16 8 0 -1.429601 0.000271 -1.730946 17 8 0 -3.128105 0.000060 0.194555 18 1 0 -1.175417 1.092069 1.772082 19 1 0 -0.602358 -2.465651 0.765015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459846 0.000000 3 C 2.500192 1.457307 0.000000 4 C 2.851591 2.453108 1.354911 0.000000 5 C 2.453108 2.851591 2.435050 1.447984 0.000000 6 C 1.457307 2.500192 2.827160 2.435050 1.354911 7 C 1.374284 2.452507 3.753524 4.216115 3.699056 8 C 2.452507 1.374284 2.469456 3.699056 4.216115 9 H 3.474153 2.181925 1.089891 2.136366 3.437094 10 H 3.940113 3.453685 2.137976 1.089534 2.180463 11 H 3.453685 3.940113 3.396481 2.180463 1.089534 12 H 2.181925 3.474154 3.916947 3.437094 2.136366 13 H 2.177946 2.816474 4.249747 4.942257 4.611154 14 H 3.435921 2.146355 2.715048 4.051849 4.853628 15 S 2.765819 2.765819 3.902833 4.720090 4.720090 16 O 3.246690 3.246691 3.952906 4.524463 4.524463 17 O 3.879538 3.879539 5.127596 6.054802 6.054801 18 H 2.816474 2.177946 3.447367 4.611154 4.942257 19 H 2.146355 3.435921 4.616559 4.853628 4.051849 6 7 8 9 10 6 C 0.000000 7 C 2.469456 0.000000 8 C 3.753524 2.826416 0.000000 9 H 3.916947 4.621292 2.684297 0.000000 10 H 3.396481 5.303995 4.600983 2.494650 0.000000 11 H 2.137976 4.600984 5.303995 4.307893 2.463655 12 H 1.089891 2.684297 4.621292 5.006654 4.307893 13 H 3.447367 1.085890 2.711742 4.960186 6.025664 14 H 4.616559 3.887484 1.084004 2.486171 4.779153 15 S 3.902832 2.368037 2.368038 4.401457 5.687718 16 O 3.952905 3.214551 3.214552 4.447518 5.358338 17 O 5.127594 3.102674 3.102676 5.512361 7.033903 18 H 4.249747 2.711742 1.085890 3.696791 5.561178 19 H 2.715048 1.084004 3.887484 5.556040 5.915145 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 5.561178 3.696791 0.000000 14 H 5.915145 5.556040 3.741651 0.000000 15 S 5.687718 4.401455 2.479351 2.969097 0.000000 16 O 5.358338 4.447517 3.678022 3.604848 1.423931 17 O 7.033902 5.512359 2.737528 3.575552 1.425713 18 H 6.025664 4.960186 2.184529 1.796585 2.479351 19 H 4.779153 2.486171 1.796585 4.931144 2.969095 16 17 18 19 16 O 0.000000 17 O 2.567581 0.000000 18 H 3.678022 2.737528 0.000000 19 H 3.604847 3.575549 3.741650 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 0.656046 0.729923 -0.645263 2 6 0 0.656047 -0.729924 -0.645262 3 6 0 1.801645 -1.413580 -0.058780 4 6 0 2.852833 -0.723991 0.446448 5 6 0 2.852832 0.723993 0.446448 6 6 0 1.801644 1.413580 -0.058782 7 6 0 -0.485162 1.413207 -0.990840 8 6 0 -0.485161 -1.413209 -0.990838 9 1 0 1.783905 -2.503327 -0.058938 10 1 0 3.719582 -1.231826 0.868270 11 1 0 3.719581 1.231829 0.868269 12 1 0 1.783903 2.503327 -0.058940 13 1 0 -1.177547 1.092263 -1.763339 14 1 0 -0.601558 -2.465573 -0.758358 15 16 0 -1.810783 0.000000 0.370473 16 8 0 -1.421823 0.000001 1.740250 17 8 0 -3.125750 0.000000 -0.180454 18 1 0 -1.177547 -1.092266 -1.763337 19 1 0 -0.601560 2.465571 -0.758360 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052775 0.7011203 0.6546369 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.239747601323 1.379353669538 -1.219369900755 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.239748451403 -1.379355592865 -1.219368548043 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 3.404615993789 -2.671278415390 -0.111078994334 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 5.391073029743 -1.368145271035 0.843665087059 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 5.391072034372 1.368148304043 0.843663885182 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.404613996086 2.671279117965 -0.111081326100 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 -0.916823021372 2.670574278417 -1.872415552091 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -0.916820962209 -2.670578364484 -1.872412735123 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 3.371091617636 -4.730601951934 -0.111377267330 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 7.028991751913 -2.327813791309 1.640793285120 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 7.028990021203 2.327818742201 1.640791258068 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.371088021418 4.730602636408 -0.111381315252 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -2.225241157399 2.064078083303 -3.332227482591 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.136779751587 -4.659257856962 -1.433088261677 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.421884008527 0.000000089133 0.700092799387 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -2.686855384446 0.000001788849 3.288596790587 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -5.906811499322 0.000000286004 -0.341007990504 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -2.225240682505 -2.064084277605 -3.332223990979 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.136783352929 4.659254033816 -1.433092910983 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7116798386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Cheletropic\TS\aoz15_ex_3_cheletropic_TS_PM6_level.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) = 0.400173703650E-02 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=5.97D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.05D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.85D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.49D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.95D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -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 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06067 0.41303 -0.05960 -0.25026 -0.30073 2 1PX -0.02543 0.02945 -0.00347 0.18556 -0.00027 3 1PY -0.01004 -0.06034 0.00581 0.02707 -0.20439 4 1PZ 0.00349 0.03334 0.00416 0.06584 -0.01898 5 2 C 1S 0.06067 0.41303 -0.05960 -0.25026 0.30073 6 1PX -0.02543 0.02945 -0.00347 0.18556 0.00027 7 1PY 0.01004 0.06034 -0.00581 -0.02707 -0.20439 8 1PZ 0.00349 0.03334 0.00416 0.06584 0.01898 9 3 C 1S 0.01806 0.32673 -0.04902 0.17464 0.38234 10 1PX -0.00965 -0.01727 -0.00023 0.15219 -0.03734 11 1PY 0.00713 0.11650 -0.01664 0.06355 0.00331 12 1PZ -0.00276 -0.00815 0.00171 0.06943 -0.01755 13 4 C 1S 0.00848 0.29617 -0.04784 0.38777 0.17280 14 1PX -0.00569 -0.09897 0.01417 -0.03797 -0.07633 15 1PY 0.00161 0.04477 -0.00723 0.06444 -0.11991 16 1PZ -0.00227 -0.04783 0.00738 -0.01981 -0.03667 17 5 C 1S 0.00848 0.29617 -0.04784 0.38777 -0.17280 18 1PX -0.00569 -0.09897 0.01417 -0.03797 0.07633 19 1PY -0.00161 -0.04477 0.00723 -0.06444 -0.11991 20 1PZ -0.00227 -0.04783 0.00738 -0.01981 0.03667 21 6 C 1S 0.01806 0.32673 -0.04902 0.17464 -0.38234 22 1PX -0.00965 -0.01727 -0.00023 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0.83412 39 15 S 1S 1.80180 40 1PX 0.81611 41 1PY 0.75529 42 1PZ 0.80753 43 1D 0 0.10735 44 1D+1 0.20230 45 1D-1 0.05505 46 1D+2 0.06771 47 1D-2 0.04651 48 16 O 1S 1.87481 49 1PX 1.66810 50 1PY 1.63617 51 1PZ 1.46483 52 17 O 1S 1.87419 53 1PX 1.51518 54 1PY 1.64440 55 1PZ 1.63910 56 18 H 1S 0.82430 57 19 H 1S 0.83412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948791 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948791 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172170 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 4.125512 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172171 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 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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 0.844514 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824297 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834116 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659638 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643899 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672865 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824297 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834116 Mulliken charges: 1 1 C 0.051209 2 C 0.051209 3 C -0.172170 4 C -0.125512 5 C -0.125512 6 C -0.172171 7 C -0.412627 8 C -0.412626 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.175703 14 H 0.165884 15 S 1.340362 16 O -0.643899 17 O -0.672865 18 H 0.175703 19 H 0.165884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051209 2 C 0.051209 3 C -0.016684 4 C 0.024715 5 C 0.024715 6 C -0.016685 7 C -0.071039 8 C -0.071039 15 S 1.340362 16 O -0.643899 17 O -0.672865 APT charges: 1 1 C -0.081975 2 C -0.081975 3 C -0.166467 4 C -0.161549 5 C -0.161548 6 C -0.166468 7 C -0.264696 8 C -0.264695 9 H 0.179004 10 H 0.190463 11 H 0.190463 12 H 0.179004 13 H 0.123267 14 H 0.220283 15 S 1.671518 16 O -0.792357 17 O -0.955815 18 H 0.123266 19 H 0.220283 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081975 2 C -0.081975 3 C 0.012537 4 C 0.028914 5 C 0.028915 6 C 0.012536 7 C 0.078854 8 C 0.078855 15 S 1.671518 16 O -0.792357 17 O -0.955815 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377116798386D+02 E-N=-6.035222820456D+02 KE=-3.434125077091D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179093 -0.911279 2 O -1.109518 -1.101018 3 O -1.091790 -0.871274 4 O -1.031673 -1.024893 5 O -0.997330 -1.002863 6 O -0.910144 -0.910249 7 O -0.858971 -0.859476 8 O -0.782179 -0.777059 9 O -0.736732 -0.735604 10 O -0.731250 -0.607863 11 O -0.640870 -0.624416 12 O -0.619889 -0.575839 13 O -0.601198 -0.606867 14 O -0.554955 -0.472071 15 O -0.552545 -0.403009 16 O -0.541594 -0.426808 17 O -0.537174 -0.519992 18 O -0.532716 -0.426755 19 O -0.521923 -0.533827 20 O -0.512253 -0.481293 21 O -0.481916 -0.442142 22 O -0.466790 -0.448289 23 O -0.443618 -0.438849 24 O -0.435139 -0.269253 25 O -0.431656 -0.268672 26 O -0.415215 -0.381821 27 O -0.398903 -0.404881 28 O -0.329451 -0.289213 29 O -0.329426 -0.355050 30 V -0.054839 -0.293514 31 V -0.015583 -0.176827 32 V 0.016251 -0.263521 33 V 0.027783 -0.230589 34 V 0.046740 -0.097466 35 V 0.082053 -0.238586 36 V 0.102044 -0.037330 37 V 0.130768 -0.214235 38 V 0.134065 -0.206934 39 V 0.148557 -0.229273 40 V 0.159655 -0.195998 41 V 0.169937 -0.217925 42 V 0.175800 -0.197582 43 V 0.183567 -0.207582 44 V 0.196616 -0.235347 45 V 0.197517 -0.222739 46 V 0.201913 -0.240599 47 V 0.204241 -0.244155 48 V 0.208171 -0.268417 49 V 0.213879 -0.230411 50 V 0.215101 -0.230319 51 V 0.215317 -0.232411 52 V 0.220597 -0.224939 53 V 0.289540 -0.077372 54 V 0.292947 -0.123734 55 V 0.301232 -0.085609 56 V 0.302120 -0.106762 57 V 0.337427 -0.036237 Total kinetic energy from orbitals=-3.434125077091D+01 Exact polarizability: 160.780 0.000 107.373 19.759 0.000 61.761 Approx polarizability: 131.066 0.000 83.333 27.282 0.000 56.605 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -486.5817 -1.6331 -1.5243 -0.2537 -0.0181 0.7999 Low frequencies --- 1.4185 73.6305 77.7393 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2120718 77.6703273 29.4634900 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 -- -486.5817 73.6305 77.7393 Red. masses -- 5.9708 7.6309 6.2037 Frc consts -- 0.8329 0.0244 0.0221 IR Inten -- 10.2023 3.4688 1.5960 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 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 -0.04 0.04 0.05 14 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 -0.10 0.08 0.10 15 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 -0.03 0.00 16 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 -0.42 0.00 17 8 -0.04 0.00 -0.03 -0.03 0.00 0.25 0.00 0.16 0.00 18 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 0.04 0.04 -0.05 19 1 0.27 0.20 -0.38 -0.04 -0.01 -0.17 0.10 0.08 -0.10 4 5 6 A A A Frequencies -- 97.9608 149.9217 165.3640 Red. masses -- 6.5299 10.1532 4.0965 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4859 4.9907 16.4989 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.10 -0.01 0.04 0.00 0.17 0.03 0.02 -0.05 2 6 -0.05 0.10 0.01 0.04 0.00 0.17 -0.03 0.02 0.05 3 6 -0.15 0.01 0.08 0.07 0.00 0.12 0.03 0.00 -0.11 4 6 -0.08 -0.08 0.06 0.18 0.00 -0.10 0.04 -0.01 -0.10 5 6 0.08 -0.08 -0.06 0.18 0.00 -0.10 -0.04 -0.01 0.10 6 6 0.15 0.01 -0.08 0.07 0.00 0.12 -0.03 0.00 0.11 7 6 0.09 0.18 0.04 0.08 0.00 0.04 0.12 0.05 -0.25 8 6 -0.09 0.18 -0.04 0.08 0.00 0.04 -0.12 0.05 0.25 9 1 -0.28 0.01 0.16 0.03 0.00 0.21 0.08 0.00 -0.23 10 1 -0.16 -0.14 0.13 0.25 0.00 -0.25 0.10 -0.02 -0.25 11 1 0.16 -0.14 -0.13 0.25 0.00 -0.25 -0.10 -0.02 0.25 12 1 0.28 0.01 -0.16 0.03 0.00 0.21 -0.08 0.00 0.23 13 1 0.01 0.22 0.10 0.17 0.00 -0.03 0.11 -0.07 -0.19 14 1 -0.17 0.18 -0.07 0.06 0.00 0.03 -0.14 0.08 0.40 15 16 0.00 -0.01 0.00 -0.21 0.00 -0.17 0.00 0.08 0.00 16 8 0.00 0.12 0.00 0.17 0.00 -0.27 0.00 -0.15 0.00 17 8 0.00 -0.45 0.00 -0.38 0.00 0.25 0.00 -0.11 0.00 18 1 -0.01 0.22 -0.10 0.17 0.00 -0.03 -0.11 -0.07 0.19 19 1 0.17 0.18 0.07 0.06 0.00 0.03 0.14 0.08 -0.40 7 8 9 A A A Frequencies -- 227.6208 241.4276 287.6643 Red. masses -- 5.2896 13.2162 3.8464 Frc consts -- 0.1615 0.4539 0.1875 IR Inten -- 5.2494 83.8101 24.9356 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 0.01 -0.03 0.02 -0.05 -0.03 0.15 -0.28 -0.25 14 1 -0.02 -0.07 -0.11 0.17 -0.17 -0.30 -0.11 0.11 -0.33 15 16 0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 -0.02 16 8 0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 0.08 17 8 0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 0.17 18 1 -0.02 -0.01 -0.03 -0.02 -0.05 0.03 0.15 0.28 -0.25 19 1 -0.02 0.07 -0.11 -0.17 -0.17 0.30 -0.11 -0.11 -0.33 10 11 12 A A A Frequencies -- 366.2074 410.2180 442.5057 Red. masses -- 3.6330 2.5420 2.6365 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4881 0.5065 0.9951 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 -0.05 0.46 0.06 0.06 -0.26 -0.14 0.10 0.13 -0.04 14 1 0.27 -0.21 0.21 0.35 -0.06 0.18 -0.21 0.03 -0.03 15 16 0.11 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 -0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 -0.46 0.06 -0.06 -0.26 0.14 -0.10 0.13 0.04 19 1 0.27 0.21 0.21 -0.35 -0.06 -0.18 0.21 0.03 0.03 13 14 15 A A A Frequencies -- 449.2672 486.3357 558.3641 Red. masses -- 2.9830 4.8319 6.7789 Frc consts -- 0.3547 0.6733 1.2452 IR Inten -- 47.1008 0.3609 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 0.02 -0.09 -0.01 0.28 -0.35 -0.03 -0.15 0.06 -0.08 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 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 17 8 0.02 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.00 18 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 -0.15 -0.06 -0.08 19 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 -0.12 0.06 -0.10 16 17 18 A A A Frequencies -- 708.2468 729.4193 741.3095 Red. masses -- 3.1353 1.1333 1.0747 Frc consts -- 0.9266 0.3552 0.3480 IR Inten -- 0.0285 3.3456 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.03 0.26 0.00 0.00 0.01 0.01 0.00 -0.02 2 6 0.12 -0.03 -0.26 0.00 0.00 0.01 -0.01 0.00 0.02 3 6 0.00 -0.02 0.04 -0.02 0.01 0.02 0.01 0.00 0.01 4 6 0.04 0.00 -0.06 -0.01 0.00 0.01 0.02 -0.01 0.00 5 6 -0.04 0.00 0.06 -0.01 0.00 0.01 -0.02 -0.01 0.00 6 6 0.00 -0.02 -0.04 -0.02 -0.01 0.02 -0.01 0.00 -0.01 7 6 0.02 0.04 -0.03 0.02 0.02 -0.05 0.02 0.01 -0.04 8 6 -0.02 0.04 0.03 0.02 -0.02 -0.05 -0.02 0.01 0.04 9 1 -0.20 -0.01 0.53 0.09 0.00 -0.22 -0.02 0.00 0.06 10 1 0.06 0.03 -0.07 0.09 0.00 -0.21 0.02 0.01 0.01 11 1 -0.06 0.03 0.07 0.09 0.00 -0.21 -0.02 0.01 -0.01 12 1 0.20 -0.01 -0.53 0.09 0.00 -0.22 0.02 0.00 -0.06 13 1 0.16 -0.06 -0.12 0.27 0.15 -0.32 0.28 0.17 -0.34 14 1 0.02 0.06 0.17 -0.19 0.10 0.38 0.22 -0.13 -0.45 15 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.16 -0.06 0.12 0.27 -0.15 -0.32 -0.28 0.17 0.34 19 1 -0.02 0.06 -0.17 -0.19 -0.10 0.38 -0.22 -0.13 0.45 19 20 21 A A A Frequencies -- 813.0149 820.6275 859.5254 Red. masses -- 1.2593 5.6166 2.7382 Frc consts -- 0.4904 2.2285 1.1919 IR Inten -- 73.9790 2.3849 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 -0.20 -0.04 0.20 0.22 -0.25 0.07 0.13 0.14 -0.07 14 1 0.13 -0.02 -0.11 -0.06 -0.03 0.09 0.53 0.03 -0.04 15 16 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 16 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 18 1 -0.20 0.04 0.20 -0.22 -0.25 -0.07 0.13 -0.14 -0.07 19 1 0.13 0.02 -0.11 0.06 -0.03 -0.09 0.53 -0.03 -0.04 22 23 24 A A A Frequencies -- 894.3095 944.5331 955.8836 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1303 5.6565 7.1863 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 0.14 -0.08 -0.08 -0.30 0.39 0.01 -0.30 0.39 0.01 14 1 0.11 0.02 0.06 0.31 0.05 0.20 -0.33 -0.06 -0.21 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 18 1 -0.14 -0.08 0.08 -0.30 -0.39 0.01 0.30 0.39 -0.01 19 1 -0.11 0.02 -0.06 0.31 -0.05 0.20 0.33 -0.06 0.21 25 26 27 A A A Frequencies -- 956.6676 976.2045 985.6467 Red. masses -- 1.6689 2.9048 1.6946 Frc consts -- 0.8999 1.6310 0.9700 IR Inten -- 21.3291 194.9172 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 0.03 0.21 -0.16 0.25 -0.06 -0.17 -0.02 0.07 -0.03 14 1 0.18 -0.05 -0.07 0.02 -0.15 -0.39 -0.06 0.00 -0.02 15 16 0.01 0.00 -0.01 0.05 0.00 -0.04 0.00 0.00 0.00 16 8 0.03 0.00 0.09 0.07 0.00 0.20 0.00 0.00 0.00 17 8 -0.07 0.00 -0.04 -0.19 0.00 -0.09 0.00 0.00 0.00 18 1 0.03 -0.21 -0.16 0.25 0.06 -0.17 0.02 0.07 0.03 19 1 0.18 0.05 -0.07 0.02 0.15 -0.39 0.06 0.00 0.02 28 29 30 A A A Frequencies -- 1025.1419 1049.1256 1103.5158 Red. masses -- 1.7309 1.1966 1.8017 Frc consts -- 1.0717 0.7760 1.2927 IR Inten -- 38.3463 2.1927 3.3094 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 -0.30 -0.19 0.35 -0.32 -0.22 0.38 -0.05 0.03 0.02 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 8 0.03 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.11 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.30 0.19 0.35 0.32 -0.22 -0.38 -0.05 -0.03 0.02 19 1 -0.25 -0.15 0.35 -0.29 -0.11 0.31 0.04 -0.01 0.03 31 32 33 A A A Frequencies -- 1165.0157 1193.3612 1223.1990 Red. masses -- 1.3488 1.0583 17.7482 Frc consts -- 1.0786 0.8880 15.6459 IR Inten -- 11.2420 1.5615 220.8413 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 -0.03 0.05 0.01 0.01 -0.04 0.01 0.13 0.13 -0.19 14 1 -0.17 -0.03 -0.06 -0.03 0.00 0.00 0.05 -0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 18 1 0.03 0.05 -0.01 0.01 0.04 0.01 0.13 -0.13 -0.19 19 1 0.17 -0.03 0.06 -0.03 0.00 0.00 0.05 0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8146 1304.7062 1314.1228 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0139 13.4115 56.0233 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.08 -0.03 0.02 -0.05 0.00 0.06 0.01 0.03 2 6 0.05 -0.08 0.03 -0.02 -0.05 0.00 0.06 -0.01 0.03 3 6 0.01 0.03 0.00 -0.04 0.03 -0.02 0.01 0.02 0.00 4 6 0.00 0.03 0.00 0.00 -0.02 0.00 -0.01 0.05 -0.01 5 6 0.00 0.03 0.00 0.00 -0.02 0.00 -0.01 -0.05 -0.01 6 6 -0.01 0.03 0.00 0.04 0.03 0.02 0.01 -0.02 0.00 7 6 0.00 0.03 0.01 0.01 0.00 0.01 0.02 -0.01 0.00 8 6 0.00 0.03 -0.01 -0.01 0.00 -0.01 0.02 0.01 0.00 9 1 -0.61 0.04 -0.29 0.00 0.02 0.00 -0.18 0.02 -0.09 10 1 -0.05 -0.07 -0.02 0.10 0.20 0.05 -0.05 -0.03 -0.02 11 1 0.05 -0.07 0.02 -0.10 0.20 -0.05 -0.05 0.03 -0.02 12 1 0.61 0.04 0.29 0.00 0.02 0.00 -0.18 -0.02 -0.09 13 1 0.05 -0.12 0.00 -0.15 0.39 -0.02 -0.19 0.45 0.00 14 1 0.07 0.01 0.00 0.43 0.01 0.28 -0.38 -0.01 -0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 -0.12 0.00 0.15 0.39 0.02 -0.19 -0.45 0.00 19 1 -0.07 0.01 0.00 -0.43 0.01 -0.28 -0.38 0.01 -0.26 37 38 39 A A A Frequencies -- 1354.7710 1381.9459 1449.3280 Red. masses -- 2.0053 1.9510 6.6481 Frc consts -- 2.1685 2.1952 8.2278 IR Inten -- 0.1101 1.9047 28.9107 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.08 0.04 0.05 0.07 0.02 0.17 0.36 0.08 2 6 -0.06 0.08 -0.04 0.05 -0.07 0.02 0.17 -0.36 0.08 3 6 0.10 -0.08 0.05 0.06 0.00 0.03 -0.19 0.11 -0.10 4 6 0.04 0.07 0.02 -0.02 0.15 -0.01 0.03 -0.17 0.02 5 6 -0.04 0.07 -0.02 -0.02 -0.15 -0.01 0.03 0.17 0.02 6 6 -0.10 -0.08 -0.05 0.06 0.00 0.03 -0.19 -0.11 -0.10 7 6 0.06 -0.06 0.01 -0.07 0.04 -0.03 -0.04 -0.02 -0.02 8 6 -0.06 -0.06 -0.01 -0.07 -0.04 -0.03 -0.04 0.02 -0.02 9 1 -0.19 -0.05 -0.09 -0.47 0.02 -0.23 -0.02 0.04 0.00 10 1 -0.20 -0.45 -0.10 -0.13 -0.14 -0.06 0.22 0.31 0.11 11 1 0.20 -0.45 0.10 -0.13 0.14 -0.06 0.22 -0.31 0.11 12 1 0.19 -0.05 0.09 -0.47 -0.02 -0.23 -0.02 -0.04 0.00 13 1 -0.10 0.31 0.02 0.01 -0.21 0.01 -0.02 0.07 -0.02 14 1 0.17 -0.04 0.14 0.26 -0.04 0.17 0.26 -0.03 0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.31 -0.02 0.01 0.21 0.01 -0.02 -0.07 -0.02 19 1 -0.17 -0.04 -0.14 0.26 0.04 0.17 0.26 0.03 0.10 40 41 42 A A A Frequencies -- 1532.4226 1640.6207 1652.0162 Red. masses -- 7.0154 9.5787 9.8629 Frc consts -- 9.7064 15.1905 15.8592 IR Inten -- 73.3444 3.5656 2.3311 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.26 0.09 0.43 -0.17 0.16 0.14 -0.06 0.05 2 6 0.28 0.26 0.09 -0.43 -0.17 -0.16 0.14 0.06 0.05 3 6 -0.16 -0.05 -0.07 0.00 -0.05 -0.01 0.29 0.21 0.14 4 6 0.08 0.02 0.04 0.08 0.05 0.04 -0.28 -0.32 -0.14 5 6 0.08 -0.02 0.04 -0.08 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 -0.24 -0.21 0.14 -0.18 -0.11 -0.07 -0.08 -0.04 -0.04 14 1 -0.09 -0.12 0.06 -0.06 0.17 -0.06 0.01 -0.06 0.03 15 16 -0.02 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.24 0.21 0.14 0.18 -0.11 0.07 -0.08 0.04 -0.04 19 1 -0.09 0.12 0.06 0.06 0.17 0.06 0.01 0.06 0.03 43 44 45 A A A Frequencies -- 1729.2829 2698.7274 2702.1284 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8927 4.6943 4.7117 IR Inten -- 0.4878 17.2373 90.0396 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 0.00 0.02 0.39 0.15 0.42 -0.38 -0.14 -0.42 14 1 -0.01 0.02 0.00 0.07 0.36 -0.07 0.07 0.38 -0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 -0.02 -0.39 0.15 -0.42 -0.38 0.14 -0.42 19 1 0.01 0.02 0.00 -0.07 0.36 0.07 0.07 -0.38 -0.07 46 47 48 A A A Frequencies -- 2744.0354 2748.4194 2753.7104 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4837 53.1461 58.9201 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 -0.03 0.02 -0.02 -0.03 0.01 -0.01 0.03 -0.02 0.01 5 6 0.03 0.02 0.02 -0.03 -0.01 -0.01 -0.03 -0.02 -0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 9 1 0.01 0.46 0.00 0.01 0.57 0.00 0.01 0.51 0.00 10 1 0.42 -0.24 0.21 0.33 -0.19 0.16 -0.36 0.20 -0.17 11 1 -0.42 -0.24 -0.21 0.33 0.19 0.16 0.36 0.20 0.17 12 1 -0.01 0.46 0.00 0.01 -0.57 0.00 -0.01 0.51 0.00 13 1 0.02 0.01 0.02 -0.03 -0.01 -0.03 0.08 0.04 0.09 14 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.02 -0.16 0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.01 -0.02 -0.03 0.01 -0.03 -0.08 0.04 -0.09 19 1 0.00 0.01 0.00 0.00 0.03 0.01 0.02 -0.16 -0.04 49 50 51 A A A Frequencies -- 2761.0132 2761.6556 2770.5860 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1151 249.3998 21.1311 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 -0.23 -0.11 -0.26 0.11 0.05 0.12 0.23 0.11 0.26 14 1 0.07 0.56 -0.12 0.03 0.23 -0.05 0.06 0.52 -0.12 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.23 -0.11 0.26 0.11 -0.05 0.12 0.23 -0.11 0.26 19 1 -0.07 0.56 0.12 0.03 -0.23 -0.05 0.06 -0.52 -0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.995742574.082022756.85821 X 0.99977 0.00000 0.02126 Y 0.00000 1.00000 0.00000 Z -0.02126 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00528 0.70112 0.65464 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.4 (Joules/Mol) 82.55388 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.94 111.85 140.94 215.70 237.92 (Kelvin) 327.50 347.36 413.88 526.89 590.21 636.67 646.39 699.73 803.36 1019.01 1049.47 1066.58 1169.75 1180.70 1236.66 1286.71 1358.97 1375.30 1376.43 1404.54 1418.12 1474.95 1509.46 1587.71 1676.20 1716.98 1759.91 1825.54 1877.18 1890.73 1949.21 1988.31 2085.26 2204.81 2360.48 2376.88 2488.05 3882.86 3887.76 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095060 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.778 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.372 29.277 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188637D-43 -43.724373 -100.679089 Total V=0 0.613722D+17 16.787971 38.655733 Vib (Bot) 0.243572D-57 -57.613372 -132.659692 Vib (Bot) 1 0.279964D+01 0.447102 1.029490 Vib (Bot) 2 0.265007D+01 0.423257 0.974586 Vib (Bot) 3 0.209582D+01 0.321353 0.739943 Vib (Bot) 4 0.135253D+01 0.131147 0.301977 Vib (Bot) 5 0.122050D+01 0.086538 0.199262 Vib (Bot) 6 0.866189D+00 -0.062388 -0.143653 Vib (Bot) 7 0.811643D+00 -0.090635 -0.208695 Vib (Bot) 8 0.665623D+00 -0.176771 -0.407031 Vib (Bot) 9 0.498430D+00 -0.302396 -0.696292 Vib (Bot) 10 0.431218D+00 -0.365303 -0.841142 Vib (Bot) 11 0.389884D+00 -0.409065 -0.941906 Vib (Bot) 12 0.381931D+00 -0.418015 -0.962514 Vib (Bot) 13 0.342018D+00 -0.465952 -1.072893 Vib (Bot) 14 0.278797D+00 -0.554713 -1.277273 Vib (V=0) 0.792451D+03 2.898972 6.675130 Vib (V=0) 1 0.334394D+01 0.524258 1.207148 Vib (V=0) 2 0.319683D+01 0.504719 1.162159 Vib (V=0) 3 0.265463D+01 0.424004 0.976306 Vib (V=0) 4 0.194199D+01 0.288247 0.663714 Vib (V=0) 5 0.181895D+01 0.259820 0.598258 Vib (V=0) 6 0.150014D+01 0.176132 0.405559 Vib (V=0) 7 0.145329D+01 0.162353 0.373831 Vib (V=0) 8 0.133250D+01 0.124667 0.287056 Vib (V=0) 9 0.120600D+01 0.081346 0.187307 Vib (V=0) 10 0.116026D+01 0.064557 0.148648 Vib (V=0) 11 0.113404D+01 0.054629 0.125788 Vib (V=0) 12 0.112918D+01 0.052764 0.121495 Vib (V=0) 13 0.110579D+01 0.043671 0.100556 Vib (V=0) 14 0.107247D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904659D+06 5.956485 13.715314 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006377 -0.000005425 0.000002811 2 6 -0.000006273 0.000005360 0.000002789 3 6 0.000002371 0.000000428 -0.000002217 4 6 -0.000001126 0.000002720 0.000000394 5 6 -0.000001136 -0.000002716 0.000000390 6 6 0.000002368 -0.000000429 -0.000002209 7 6 0.000009729 -0.000000333 0.000004404 8 6 0.000009625 0.000000376 0.000004425 9 1 0.000000052 0.000000058 0.000000097 10 1 0.000000082 0.000000035 0.000000043 11 1 0.000000085 -0.000000036 0.000000042 12 1 0.000000052 -0.000000054 0.000000098 13 1 -0.000000868 0.000000189 -0.000001661 14 1 -0.000000535 -0.000000396 -0.000000583 15 16 -0.000005755 0.000000013 -0.000005587 16 8 0.000000045 -0.000000006 -0.000001211 17 8 -0.000000938 0.000000004 0.000000189 18 1 -0.000000871 -0.000000193 -0.000001640 19 1 -0.000000529 0.000000405 -0.000000575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009729 RMS 0.000002946 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005550 RMS 0.000001202 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 --- -0.04100 0.00609 0.00668 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01806 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03590 Eigenvalues --- 0.03694 0.04569 0.06616 0.07902 0.10307 Eigenvalues --- 0.10514 0.10922 0.11043 0.11049 0.11630 Eigenvalues --- 0.14792 0.14917 0.15919 0.22737 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35679 0.38931 0.42780 Eigenvalues --- 0.49749 0.52278 0.55779 0.59525 0.63731 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D21 D12 1 0.52912 0.52912 0.29145 -0.29145 0.24289 D24 R19 R22 A29 R3 1 -0.24289 0.11451 0.11451 -0.10810 -0.09881 Angle between quadratic step and forces= 115.71 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002173 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 0.00000 0.00000 -0.00001 -0.00001 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59702 -0.00001 0.00000 0.00001 0.00001 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 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R14 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R15 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R16 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R17 4.47494 0.00000 0.00000 -0.00011 -0.00011 4.47484 R18 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R19 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68526 R20 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R21 2.69421 0.00000 0.00000 0.00001 0.00001 2.69421 R22 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68526 A1 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A3 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A4 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A6 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A7 2.11904 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 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A20 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A21 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A22 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A23 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97789 A24 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A25 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A26 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A27 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97789 A28 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A29 1.27898 0.00000 0.00000 0.00002 0.00002 1.27900 A30 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A31 1.86938 0.00000 0.00000 0.00002 0.00002 1.86940 A32 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A33 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A34 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A35 1.86939 0.00000 0.00000 0.00002 0.00002 1.86940 A36 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 A37 1.47364 0.00000 0.00000 0.00002 0.00002 1.47366 A38 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 A39 2.24422 0.00000 0.00000 -0.00003 -0.00003 2.24419 A40 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 A41 1.47364 0.00000 0.00000 0.00002 0.00002 1.47366 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.96247 0.00000 0.00000 -0.00003 -0.00003 2.96244 D3 -2.96247 0.00000 0.00000 0.00003 0.00003 -2.96244 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D6 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D7 2.98487 0.00000 0.00000 -0.00003 -0.00003 2.98483 D8 -0.17388 0.00000 0.00000 -0.00004 -0.00004 -0.17392 D9 -0.64282 0.00000 0.00000 -0.00008 -0.00008 -0.64290 D10 0.79325 0.00000 0.00000 -0.00002 -0.00002 0.79322 D11 2.86162 0.00000 0.00000 -0.00005 -0.00005 2.86157 D12 2.68413 0.00000 0.00000 -0.00005 -0.00005 2.68408 D13 -2.16298 0.00000 0.00000 0.00001 0.00001 -2.16298 D14 -0.09461 0.00000 0.00000 -0.00002 -0.00002 -0.09463 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 -2.98487 0.00000 0.00000 0.00003 0.00003 -2.98483 D18 0.17388 0.00000 0.00000 0.00004 0.00004 0.17392 D19 -2.86162 0.00000 0.00000 0.00005 0.00005 -2.86157 D20 -0.79325 0.00000 0.00000 0.00002 0.00002 -0.79322 D21 0.64282 0.00000 0.00000 0.00008 0.00008 0.64290 D22 0.09461 0.00000 0.00000 0.00002 0.00002 0.09463 D23 2.16299 0.00000 0.00000 -0.00001 -0.00001 2.16298 D24 -2.68413 0.00000 0.00000 0.00005 0.00005 -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 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D38 1.02173 0.00000 0.00000 0.00002 0.00002 1.02176 D39 -2.68151 0.00000 0.00000 -0.00001 -0.00001 -2.68151 D40 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D41 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D42 -1.16087 0.00000 0.00000 0.00003 0.00003 -1.16084 D43 1.41907 0.00000 0.00000 0.00000 0.00000 1.41907 D44 2.75377 0.00000 0.00000 0.00001 0.00001 2.75379 D45 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D46 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D47 -1.02173 0.00000 0.00000 -0.00002 -0.00002 -1.02176 D48 2.68151 0.00000 0.00000 0.00001 0.00001 2.68151 D49 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D50 -2.75377 0.00000 0.00000 -0.00001 -0.00001 -2.75379 D51 1.16087 0.00000 0.00000 -0.00002 -0.00002 1.16084 D52 -1.41908 0.00000 0.00000 0.00000 0.00000 -1.41907 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000110 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy= 7.209592D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.368 -DE/DX = 0.0 ! ! R15 R(7,19) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.084 -DE/DX = 0.0 ! ! R17 R(8,15) 2.368 -DE/DX = 0.0 ! ! R18 R(8,18) 1.0859 -DE/DX = 0.0 ! ! R19 R(13,15) 2.4794 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R21 R(15,17) 1.4257 -DE/DX = 0.0 ! ! R22 R(15,18) 2.4794 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9774 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8145 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3817 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9774 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8145 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3817 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4123 -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) 121.6235 -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) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4123 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1426 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.154 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3514 -DE/DX = 0.0 ! ! A21 A(1,7,19) 121.1927 -DE/DX = 0.0 ! ! A22 A(13,7,19) 111.7794 -DE/DX = 0.0 ! ! A23 A(15,7,19) 113.3263 -DE/DX = 0.0 ! ! A24 A(2,8,14) 121.1927 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3513 -DE/DX = 0.0 ! ! A26 A(2,8,18) 124.154 -DE/DX = 0.0 ! ! A27 A(14,8,15) 113.3263 -DE/DX = 0.0 ! ! A28 A(14,8,18) 111.7794 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.2799 -DE/DX = 0.0 ! ! A30 A(7,15,16) 113.584 -DE/DX = 0.0 ! ! A31 A(7,15,17) 107.1079 -DE/DX = 0.0 ! ! A32 A(7,15,18) 67.9871 -DE/DX = 0.0 ! ! A33 A(8,15,13) 67.9871 -DE/DX = 0.0 ! ! A34 A(8,15,16) 113.5839 -DE/DX = 0.0 ! ! A35 A(8,15,17) 107.1079 -DE/DX = 0.0 ! ! A36 A(13,15,16) 139.3002 -DE/DX = 0.0 ! ! A37 A(13,15,17) 84.4334 -DE/DX = 0.0 ! ! A38 A(13,15,18) 52.2773 -DE/DX = 0.0 ! ! A39 A(16,15,17) 128.5844 -DE/DX = 0.0 ! ! A40 A(16,15,18) 139.3001 -DE/DX = 0.0 ! ! A41 A(17,15,18) 84.4334 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.7373 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.7373 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4521 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.5307 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.0202 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -9.9626 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) -36.831 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 45.4498 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) 163.9588 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) 153.7893 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -123.9299 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) -5.4209 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.4521 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.5307 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.0202 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 9.9626 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -163.9588 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -45.4497 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 36.831 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 5.4209 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 123.9299 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -153.7893 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.4898 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.8018 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.5353 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.1731 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.7193 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.7193 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.5353 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 178.8018 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.1731 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -50.4056 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 58.5411 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -153.639 -DE/DX = 0.0 ! ! D40 D(1,7,15,18) -77.1664 -DE/DX = 0.0 ! ! D41 D(19,7,15,8) -175.4596 -DE/DX = 0.0 ! ! D42 D(19,7,15,16) -66.5129 -DE/DX = 0.0 ! ! D43 D(19,7,15,17) 81.307 -DE/DX = 0.0 ! ! D44 D(19,7,15,18) 157.7796 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) 50.4056 -DE/DX = 0.0 ! ! D46 D(2,8,15,13) 77.1664 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -58.5411 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 153.639 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 175.4596 -DE/DX = 0.0 ! ! D50 D(14,8,15,13) -157.7796 -DE/DX = 0.0 ! ! D51 D(14,8,15,16) 66.5129 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 11:49:57 2018.