Default is to use a total of 7 processors: 7 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8872. 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 21-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Labs Year 3\Transition States\Exercise 3\chelotropic TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 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 -0.5538 -0.44615 -0.00725 C -0.46487 1.00668 0.24553 C 0.72914 1.5015 0.93951 C 1.71115 0.66844 1.3436 C 1.60968 -0.76513 1.11683 C 0.53619 -1.2901 0.48844 C -1.68433 -0.99012 -0.52803 C -1.5103 1.82609 -0.01543 H 0.78923 2.57729 1.10497 H 2.60288 1.03485 1.85135 H 2.42769 -1.38976 1.47486 H 0.44439 -2.36266 0.31579 H -2.39241 -0.462 -1.16072 H -2.32749 1.61075 -0.69306 S -2.98704 0.07222 1.18498 O -4.26585 0.22223 0.58213 O -2.59206 -0.33952 2.4845 H -1.83974 -2.0628 -0.56467 H -1.52812 2.85819 0.31446 Add virtual bond connecting atoms S15 and C7 Dist= 4.54D+00. Add virtual bond connecting atoms S15 and H13 Dist= 4.68D+00. Add virtual bond connecting atoms S15 and H14 Dist= 4.75D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4773 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4649 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3584 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.467 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3537 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3497 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0901 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4549 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3501 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0865 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.4 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0832 calculate D2E/DX2 analytically ! ! R17 R(8,19) 1.0837 calculate D2E/DX2 analytically ! ! R18 R(13,15) 2.4782 calculate D2E/DX2 analytically ! ! R19 R(14,15) 2.5158 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.4217 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.4193 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.6362 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.6308 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.2166 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.493 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.0511 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.0371 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.7108 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.7139 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.573 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.7145 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.8304 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.4547 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.738 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.466 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.7958 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.6738 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.7774 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.5455 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.8179 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 90.049 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 121.8906 calculate D2E/DX2 analytically ! ! A22 A(13,7,18) 111.5737 calculate D2E/DX2 analytically ! ! A23 A(15,7,18) 112.5906 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 125.6532 calculate D2E/DX2 analytically ! ! A25 A(2,8,19) 122.0405 calculate D2E/DX2 analytically ! ! A26 A(14,8,19) 111.5535 calculate D2E/DX2 analytically ! ! A27 A(8,14,15) 81.5101 calculate D2E/DX2 analytically ! ! A28 A(7,15,14) 66.1449 calculate D2E/DX2 analytically ! ! A29 A(7,15,16) 103.4319 calculate D2E/DX2 analytically ! ! A30 A(7,15,17) 111.9663 calculate D2E/DX2 analytically ! ! A31 A(13,15,14) 50.3811 calculate D2E/DX2 analytically ! ! A32 A(13,15,16) 80.6312 calculate D2E/DX2 analytically ! ! A33 A(13,15,17) 137.5084 calculate D2E/DX2 analytically ! ! A34 A(14,15,16) 81.648 calculate D2E/DX2 analytically ! ! A35 A(14,15,17) 141.9975 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 132.0047 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.7925 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -170.8543 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 173.649 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 1.0022 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -2.1154 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 178.5393 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -173.9216 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 6.7331 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 26.89 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -52.3855 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -169.3198 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -161.5479 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 119.1766 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 2.2424 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -0.4134 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.0323 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 172.2345 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -8.3198 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -21.2927 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,19) 169.5023 calculate D2E/DX2 analytically ! ! D21 D(3,2,8,14) 166.3214 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,19) -2.8835 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -0.7749 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,10) 179.4494 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,5) 179.8062 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,10) 0.0305 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) 0.518 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,11) -179.3193 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,6) -179.6967 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,11) 0.4659 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.9775 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,12) -179.7083 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,1) -179.1923 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,12) 0.1219 calculate D2E/DX2 analytically ! ! D35 D(1,7,15,14) 78.87 calculate D2E/DX2 analytically ! ! D36 D(1,7,15,16) 153.2714 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,17) -59.7787 calculate D2E/DX2 analytically ! ! D38 D(18,7,15,14) -156.2011 calculate D2E/DX2 analytically ! ! D39 D(18,7,15,16) -81.7998 calculate D2E/DX2 analytically ! ! D40 D(18,7,15,17) 65.1501 calculate D2E/DX2 analytically ! ! D41 D(2,8,14,15) 73.6991 calculate D2E/DX2 analytically ! ! D42 D(19,8,14,15) -116.1296 calculate D2E/DX2 analytically ! ! D43 D(8,14,15,7) -94.1402 calculate D2E/DX2 analytically ! ! D44 D(8,14,15,13) -118.1839 calculate D2E/DX2 analytically ! ! D45 D(8,14,15,16) 157.0983 calculate D2E/DX2 analytically ! ! D46 D(8,14,15,17) 1.504 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 113 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 -0.553799 -0.446154 -0.007250 2 6 0 -0.464866 1.006681 0.245527 3 6 0 0.729144 1.501499 0.939511 4 6 0 1.711150 0.668438 1.343596 5 6 0 1.609682 -0.765127 1.116826 6 6 0 0.536189 -1.290097 0.488436 7 6 0 -1.684332 -0.990118 -0.528030 8 6 0 -1.510305 1.826094 -0.015432 9 1 0 0.789228 2.577290 1.104973 10 1 0 2.602880 1.034852 1.851346 11 1 0 2.427692 -1.389758 1.474861 12 1 0 0.444391 -2.362660 0.315790 13 1 0 -2.392414 -0.461999 -1.160723 14 1 0 -2.327493 1.610746 -0.693063 15 16 0 -2.987043 0.072217 1.184976 16 8 0 -4.265854 0.222231 0.582126 17 8 0 -2.592064 -0.339525 2.484498 18 1 0 -1.839742 -2.062805 -0.564666 19 1 0 -1.528125 2.858187 0.314457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477340 0.000000 3 C 2.517072 1.467010 0.000000 4 C 2.863057 2.460734 1.349671 0.000000 5 C 2.458849 2.863951 2.438110 1.454933 0.000000 6 C 1.464929 2.517202 2.834380 2.438789 1.350131 7 C 1.358386 2.464284 3.766523 4.217000 3.688726 8 C 2.465377 1.353691 2.456096 3.683055 4.210790 9 H 3.490269 2.185912 1.090098 2.133213 3.441662 10 H 3.951250 3.462732 2.135437 1.089611 2.183091 11 H 3.460683 3.952350 3.395737 2.183308 1.089722 12 H 2.184887 3.490579 3.924517 3.442182 2.133465 13 H 2.170543 2.801785 4.243870 4.938496 4.614747 14 H 2.801280 2.171457 3.467025 4.620234 4.941844 15 S 2.758766 2.849064 3.989128 4.738529 4.672865 16 O 3.817519 3.895660 5.168584 6.041814 5.981865 17 O 3.220978 3.369011 4.099607 4.564570 4.439182 18 H 2.139608 3.459543 4.643919 4.869290 4.050915 19 H 3.459982 2.136199 2.706762 4.043146 4.859839 6 7 8 9 10 6 C 0.000000 7 C 2.460468 0.000000 8 C 3.762003 2.867768 0.000000 9 H 3.924389 4.638060 2.665981 0.000000 10 H 3.396192 5.304915 4.585762 2.495099 0.000000 11 H 2.135591 4.591299 5.298160 4.307999 2.459912 12 H 1.090241 2.669713 4.634243 5.014462 4.308143 13 H 3.461530 1.086550 2.706506 4.949091 6.022133 14 H 4.243996 2.684285 1.083215 3.725734 5.578015 15 S 3.841124 2.400000 2.588014 4.532330 5.711213 16 O 5.035428 3.060473 3.243841 5.601208 7.032125 17 O 3.830642 3.212876 3.479908 4.673760 5.410844 18 H 2.711300 1.084505 3.941284 5.588350 5.930386 19 H 4.636801 3.942542 1.083679 2.464537 4.769883 11 12 13 14 15 11 H 0.000000 12 H 2.494688 0.000000 13 H 5.571397 3.720224 0.000000 14 H 6.026168 4.948644 2.125839 0.000000 15 S 5.616116 4.296376 2.478159 2.515772 0.000000 16 O 6.942553 5.379499 2.648673 2.703946 1.421721 17 O 5.226883 4.244576 3.652738 3.737706 1.419259 18 H 4.777411 2.466248 1.795358 3.708013 2.989292 19 H 5.919465 5.581045 3.734540 1.791702 3.263108 16 17 18 19 16 O 0.000000 17 O 2.595412 0.000000 18 H 3.524563 3.582329 0.000000 19 H 3.809865 4.008292 5.008605 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 0.608047 -0.572157 -0.775826 2 6 0 0.696980 0.880678 -0.523049 3 6 0 1.890990 1.375496 0.170935 4 6 0 2.872996 0.542435 0.575020 5 6 0 2.771528 -0.891130 0.348250 6 6 0 1.698035 -1.416100 -0.280140 7 6 0 -0.522486 -1.116121 -1.296606 8 6 0 -0.348459 1.700091 -0.784008 9 1 0 1.951074 2.451287 0.336397 10 1 0 3.764726 0.908849 1.082770 11 1 0 3.589538 -1.515761 0.706285 12 1 0 1.606237 -2.488663 -0.452786 13 1 0 -1.230568 -0.588002 -1.929299 14 1 0 -1.165647 1.484743 -1.461639 15 16 0 -1.825197 -0.053786 0.416400 16 8 0 -3.104008 0.096228 -0.186450 17 8 0 -1.430218 -0.465528 1.715922 18 1 0 -0.677896 -2.188808 -1.333242 19 1 0 -0.366279 2.732184 -0.454119 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9120934 0.7003177 0.6554046 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.149042132812 -1.081220075321 -1.466098645298 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 1.317100986750 1.664240200759 -0.988419342606 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 3.573452832102 2.599310838072 0.323020357999 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 5.429175324833 1.025053804392 1.086630342406 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 5.237428751694 -1.683991450489 0.658097147252 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 3.208821034025 -2.676041096869 -0.529387857392 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 -0.987355561382 -2.109163186160 -2.450230220782 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 -0.658492502263 3.212706245180 -1.481560384517 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 3.686995018418 4.632261210922 0.635698223398 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 7.114300768899 1.717476013999 2.046138786379 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 6.783243694548 -2.864372884379 1.334685243239 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 3.035348072774 -4.702891437260 -0.855641515331 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 -2.325436679256 -1.111162988683 -3.645846716976 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 -2.202753997592 2.805757411786 -2.762097393671 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 -3.449122698848 -0.101641118461 0.786881983208 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 -5.865725281115 0.181844116594 -0.352339416002 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 -2.702720515195 -0.879720692304 3.242622666868 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 -1.281037781384 -4.136247859607 -2.519462227387 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 -0.692167535784 5.163079356883 -0.858160520266 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 336.6437279779 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) = 0.123757683821E-02 A.U. after 20 cycles NFock= 19 Conv=0.87D-08 -V/T= 1.0000 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=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=7.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.62D-05 Max=2.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.86D-06 Max=4.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.15D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.34D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.98D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.27D-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 -- -1.17695 -1.10705 -1.09670 -1.03126 -1.00070 Alpha occ. eigenvalues -- -0.91351 -0.85470 -0.78088 -0.73571 -0.72958 Alpha occ. eigenvalues -- -0.64133 -0.62091 -0.60395 -0.55400 -0.54767 Alpha occ. eigenvalues -- -0.54221 -0.53809 -0.53189 -0.51859 -0.50738 Alpha occ. eigenvalues -- -0.48452 -0.46483 -0.44094 -0.43220 -0.42960 Alpha occ. eigenvalues -- -0.41398 -0.40560 -0.33690 -0.32640 Alpha virt. eigenvalues -- -0.04960 -0.01266 0.02047 0.02712 0.03674 Alpha virt. eigenvalues -- 0.08160 0.10711 0.12728 0.13206 0.14341 Alpha virt. eigenvalues -- 0.15721 0.17306 0.17983 0.18499 0.19830 Alpha virt. eigenvalues -- 0.19862 0.20421 0.20487 0.20951 0.21380 Alpha virt. eigenvalues -- 0.21469 0.21514 0.22251 0.29891 0.30529 Alpha virt. eigenvalues -- 0.30998 0.31689 0.34804 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17695 -1.10705 -1.09670 -1.03126 -1.00070 1 1 C 1S 0.05706 0.41100 -0.05706 -0.26103 0.30056 2 1PX -0.02484 0.03118 0.00045 0.17935 -0.01457 3 1PY 0.00600 0.04530 -0.00813 -0.04212 -0.20353 4 1PZ 0.00404 0.03877 0.00520 0.06874 -0.02043 5 2 C 1S 0.04869 0.40872 -0.06341 -0.25317 -0.31169 6 1PX -0.02010 0.02549 0.00266 0.18126 -0.00652 7 1PY -0.00953 -0.05984 0.00192 -0.00017 -0.20058 8 1PZ 0.00013 0.01920 0.00535 0.07430 -0.04613 9 3 C 1S 0.01398 0.32935 -0.04484 0.17669 -0.37436 10 1PX -0.00754 -0.02231 0.00391 0.14696 0.04122 11 1PY -0.00508 -0.11105 0.01326 -0.08534 -0.00383 12 1PZ -0.00309 -0.02454 0.00482 0.06203 0.01914 13 4 C 1S 0.00707 0.30117 -0.03920 0.38879 -0.16390 14 1PX -0.00471 -0.10093 0.01288 -0.04195 0.06617 15 1PY -0.00087 -0.02835 0.00303 -0.05481 -0.12740 16 1PZ -0.00216 -0.05575 0.00747 -0.02977 0.01807 17 5 C 1S 0.00756 0.30158 -0.03780 0.38583 0.17476 18 1PX -0.00506 -0.09469 0.01109 -0.03136 -0.08162 19 1PY 0.00180 0.05758 -0.00780 0.06842 -0.10284 20 1PZ -0.00195 -0.04288 0.00548 -0.00978 -0.05586 21 6 C 1S 0.01748 0.33072 -0.03987 0.16845 0.37616 22 1PX -0.00919 -0.00713 -0.00002 0.15685 -0.03470 23 1PY 0.00695 0.11577 -0.01425 0.04079 0.00935 24 1PZ -0.00188 0.01083 0.00015 0.08408 -0.01740 25 7 C 1S 0.06652 0.20351 -0.05242 -0.32317 0.30405 26 1PX -0.00798 0.09129 0.00058 -0.06103 0.09930 27 1PY 0.02011 0.05366 -0.01586 -0.07371 -0.01153 28 1PZ 0.02355 0.04598 0.00227 -0.03011 0.04061 29 8 C 1S 0.04746 0.20238 -0.05645 -0.31281 -0.31561 30 1PX -0.00499 0.08256 -0.00190 -0.04824 -0.10354 31 1PY -0.02244 -0.07642 0.01504 0.08549 0.01758 32 1PZ 0.00746 0.02136 0.00377 0.00019 -0.03875 33 9 H 1S 0.00449 0.10158 -0.01475 0.04635 -0.17199 34 10 H 1S 0.00124 0.08605 -0.01138 0.14514 -0.06540 35 11 H 1S 0.00136 0.08617 -0.01092 0.14404 0.06984 36 12 H 1S 0.00635 0.10190 -0.01242 0.04252 0.17147 37 13 H 1S 0.03896 0.07058 -0.03824 -0.14396 0.09109 38 14 H 1S 0.03203 0.07059 -0.03782 -0.14144 -0.09451 39 15 S 1S 0.63563 -0.02539 -0.00739 -0.01457 -0.00053 40 1PX -0.15397 0.10811 0.29865 -0.08894 0.00617 41 1PY -0.05427 -0.00681 -0.10576 -0.00618 -0.03632 42 1PZ 0.12809 0.00588 0.36302 0.05614 -0.01970 43 1D 0 0.03757 0.00500 0.06450 0.00090 -0.00041 44 1D+1 0.07739 -0.01401 -0.01301 0.01412 -0.00245 45 1D-1 -0.03661 0.00086 -0.02526 -0.00367 0.00364 46 1D+2 0.04581 -0.01073 -0.04505 0.00615 0.00024 47 1D-2 -0.02212 0.00281 0.00144 -0.00267 -0.00277 48 16 O 1S 0.43138 -0.14371 -0.57145 0.08748 -0.00384 49 1PX 0.21855 -0.04084 -0.17344 0.00822 0.00018 50 1PY -0.03643 0.00679 0.01196 -0.00522 -0.00918 51 1PZ 0.13066 -0.03075 -0.05343 0.02909 -0.00490 52 17 O 1S 0.44853 0.02650 0.58568 0.04263 -0.01526 53 1PX -0.09863 0.01614 -0.03109 -0.02220 0.00340 54 1PY 0.07105 0.00168 0.05465 0.00319 -0.01010 55 1PZ -0.23246 -0.00952 -0.16947 -0.00097 -0.00059 56 18 H 1S 0.02352 0.06630 -0.01717 -0.10861 0.13956 57 19 H 1S 0.01452 0.06598 -0.01916 -0.10421 -0.14392 6 7 8 9 10 O O O O O Eigenvalues -- -0.91351 -0.85470 -0.78088 -0.73571 -0.72958 1 1 C 1S -0.12872 -0.19465 0.21213 0.20625 0.03058 2 1PX 0.16088 -0.21690 -0.01623 0.11303 0.06210 3 1PY 0.06429 -0.03608 0.31294 -0.14181 -0.01533 4 1PZ 0.08127 -0.10280 0.02490 0.02663 0.07727 5 2 C 1S 0.13827 -0.18589 0.21205 -0.19034 -0.08568 6 1PX -0.15040 -0.21234 -0.05545 -0.14771 -0.02783 7 1PY 0.10665 0.09981 -0.29936 -0.07891 -0.06978 8 1PZ -0.04672 -0.07675 -0.07973 -0.09257 0.01534 9 3 C 1S -0.28826 -0.19711 -0.28315 -0.13608 -0.00561 10 1PX -0.16830 0.14410 -0.03512 0.24063 0.08560 11 1PY 0.03841 -0.00799 -0.19445 -0.04686 -0.02329 12 1PZ -0.07859 0.07950 -0.04610 0.11884 0.05115 13 4 C 1S -0.29025 0.28833 0.09915 0.23985 0.04437 14 1PX 0.05110 0.14846 0.08816 0.09021 -0.01890 15 1PY -0.19483 -0.14314 -0.21380 0.11715 0.07525 16 1PZ 0.00349 0.06138 0.01788 0.06002 0.00378 17 5 C 1S 0.28297 0.29594 0.09697 -0.22018 -0.09929 18 1PX -0.07890 0.16415 0.11576 -0.03926 -0.06754 19 1PY -0.17654 0.09068 0.18482 0.15522 0.02338 20 1PZ -0.06398 0.09883 0.08211 -0.00444 -0.02799 21 6 C 1S 0.29062 -0.19458 -0.28407 0.11243 0.07763 22 1PX 0.16422 0.14847 -0.00933 -0.24611 -0.06587 23 1PY -0.01000 -0.03810 0.20150 0.02294 0.00918 24 1PZ 0.08261 0.07928 0.01747 -0.13393 -0.02325 25 7 C 1S -0.34970 0.27773 -0.17291 -0.20979 -0.15051 26 1PX -0.03034 -0.10709 0.06995 0.21040 -0.00173 27 1PY 0.00033 0.00635 0.16890 0.02429 0.04943 28 1PZ -0.00665 -0.05291 0.04837 0.08567 0.08058 29 8 C 1S 0.35044 0.28510 -0.17097 0.25977 0.01705 30 1PX 0.03358 -0.10394 0.04700 -0.17258 -0.11364 31 1PY -0.00694 0.02495 -0.18211 0.10178 -0.00662 32 1PZ 0.00711 -0.04699 -0.01505 -0.07800 -0.00374 33 9 H 1S -0.11896 -0.07927 -0.24860 -0.07031 -0.00973 34 10 H 1S -0.14169 0.18800 0.05042 0.19453 0.02669 35 11 H 1S 0.13778 0.19234 0.04901 -0.17236 -0.09032 36 12 H 1S 0.11972 -0.07793 -0.24828 0.06275 0.03428 37 13 H 1S -0.14166 0.19328 -0.08255 -0.19399 -0.07463 38 14 H 1S 0.13974 0.19736 -0.08097 0.20393 0.06539 39 15 S 1S -0.00558 0.07356 0.00411 -0.15645 0.48528 40 1PX -0.01007 0.06709 0.00788 -0.02419 0.05940 41 1PY 0.04993 0.00478 0.00985 0.06077 0.03719 42 1PZ 0.02348 -0.05851 0.00271 0.04021 -0.03946 43 1D 0 -0.00083 0.00306 -0.00243 -0.00030 -0.00607 44 1D+1 0.00298 -0.00999 0.00013 0.00458 -0.00959 45 1D-1 -0.00483 0.00227 -0.00048 -0.00694 0.00431 46 1D+2 0.00010 -0.00841 0.00498 0.00294 -0.00757 47 1D-2 0.00304 0.00206 0.00004 -0.00084 0.00256 48 16 O 1S 0.01162 -0.10372 0.01714 0.15982 -0.47942 49 1PX -0.00146 0.02632 -0.00235 -0.08178 0.25307 50 1PY 0.01566 0.00205 0.00351 0.04282 -0.01357 51 1PZ 0.00750 -0.02476 0.00470 -0.01871 0.10661 52 17 O 1S 0.01321 -0.04413 -0.01280 0.15444 -0.48037 53 1PX -0.00309 0.01426 0.00447 0.01714 -0.05951 54 1PY 0.01361 0.00162 0.00597 0.00082 0.09003 55 1PZ 0.00497 -0.01949 -0.00387 0.08798 -0.25554 56 18 H 1S -0.15679 0.13338 -0.18571 -0.13524 -0.10163 57 19 H 1S 0.15700 0.13714 -0.18516 0.16991 0.00627 11 12 13 14 15 O O O O O Eigenvalues -- -0.64133 -0.62091 -0.60395 -0.55400 -0.54767 1 1 C 1S 0.09331 -0.02639 0.20567 -0.00929 -0.07338 2 1PX -0.14846 -0.11960 -0.14862 0.05097 -0.23367 3 1PY -0.08230 0.26086 -0.06025 0.02881 -0.11098 4 1PZ 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1.01138 25 7 C 1S 1.13139 26 1PX 1.06031 27 1PY 1.15190 28 1PZ 1.07068 29 8 C 1S 1.13044 30 1PX 1.06553 31 1PY 1.11077 32 1PZ 1.07547 33 9 H 1S 0.84472 34 10 H 1S 0.84920 35 11 H 1S 0.84973 36 12 H 1S 0.84279 37 13 H 1S 0.82031 38 14 H 1S 0.82584 39 15 S 1S 1.87099 40 1PX 0.83223 41 1PY 0.76922 42 1PZ 0.80707 43 1D 0 0.10268 44 1D+1 0.20751 45 1D-1 0.06822 46 1D+2 0.06821 47 1D-2 0.05575 48 16 O 1S 1.87353 49 1PX 1.54625 50 1PY 1.61297 51 1PZ 1.60676 52 17 O 1S 1.87359 53 1PX 1.64356 54 1PY 1.59534 55 1PZ 1.49859 56 18 H 1S 0.83265 57 19 H 1S 0.83644 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.923234 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948692 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.170864 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.128758 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.117892 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.179899 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 4.414275 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.382213 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844725 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849199 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849730 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842794 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 0.820315 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.825838 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.781886 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.639517 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.611081 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832655 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 0.836436 Mulliken charges: 1 1 C 0.076766 2 C 0.051308 3 C -0.170864 4 C -0.128758 5 C -0.117892 6 C -0.179899 7 C -0.414275 8 C -0.382213 9 H 0.155275 10 H 0.150801 11 H 0.150270 12 H 0.157206 13 H 0.179685 14 H 0.174162 15 S 1.218114 16 O -0.639517 17 O -0.611081 18 H 0.167345 19 H 0.163564 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.076766 2 C 0.051308 3 C -0.015589 4 C 0.022043 5 C 0.032379 6 C -0.022693 7 C -0.067244 8 C -0.044487 15 S 1.218114 16 O -0.639517 17 O -0.611081 APT charges: 1 1 C 0.076766 2 C 0.051308 3 C -0.170864 4 C -0.128758 5 C -0.117892 6 C -0.179899 7 C -0.414275 8 C -0.382213 9 H 0.155275 10 H 0.150801 11 H 0.150270 12 H 0.157206 13 H 0.179685 14 H 0.174162 15 S 1.218114 16 O -0.639517 17 O -0.611081 18 H 0.167345 19 H 0.163564 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.076766 2 C 0.051308 3 C -0.015589 4 C 0.022043 5 C 0.032379 6 C -0.022693 7 C -0.067244 8 C -0.044487 15 S 1.218114 16 O -0.639517 17 O -0.611081 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2880 Y= 0.6285 Z= -1.6648 Tot= 3.7386 N-N= 3.366437279779D+02 E-N=-6.014289282170D+02 KE=-3.431998246224D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.176952 -0.908424 2 O -1.107052 -1.099951 3 O -1.096697 -0.875948 4 O -1.031261 -1.024557 5 O -1.000696 -1.004619 6 O -0.913511 -0.911245 7 O -0.854701 -0.857189 8 O -0.780882 -0.776176 9 O -0.735710 -0.723806 10 O -0.729577 -0.615063 11 O -0.641332 -0.623877 12 O -0.620905 -0.578025 13 O -0.603951 -0.609654 14 O -0.554002 -0.412100 15 O -0.547673 -0.453175 16 O -0.542210 -0.444674 17 O -0.538093 -0.516884 18 O -0.531886 -0.413963 19 O -0.518586 -0.525729 20 O -0.507377 -0.482228 21 O -0.484515 -0.443853 22 O -0.464832 -0.448125 23 O -0.440936 -0.435443 24 O -0.432203 -0.269846 25 O -0.429605 -0.272580 26 O -0.413984 -0.394927 27 O -0.405599 -0.410402 28 O -0.336902 -0.312430 29 O -0.326402 -0.315099 30 V -0.049604 -0.303029 31 V -0.012662 -0.154549 32 V 0.020471 -0.251185 33 V 0.027116 -0.247113 34 V 0.036744 -0.109762 35 V 0.081605 -0.238680 36 V 0.107108 -0.027216 37 V 0.127280 -0.219065 38 V 0.132063 -0.211160 39 V 0.143407 -0.230677 40 V 0.157211 -0.197079 41 V 0.173057 -0.211416 42 V 0.179827 -0.198229 43 V 0.184987 -0.210692 44 V 0.198295 -0.219436 45 V 0.198617 -0.234849 46 V 0.204208 -0.239560 47 V 0.204869 -0.238142 48 V 0.209513 -0.266679 49 V 0.213796 -0.218481 50 V 0.214693 -0.228423 51 V 0.215143 -0.230324 52 V 0.222509 -0.240651 53 V 0.298914 -0.060010 54 V 0.305294 -0.123963 55 V 0.309979 -0.097070 56 V 0.316891 -0.104916 57 V 0.348037 -0.041315 Total kinetic energy from orbitals=-3.431998246224D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 114.460 -9.307 77.763 36.755 -2.036 55.907 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 -0.000023343 0.000010689 -0.000001649 2 6 0.000030908 -0.000021305 0.000004844 3 6 0.000022791 -0.000027168 0.000005044 4 6 -0.000015759 0.000047596 -0.000000621 5 6 -0.000005625 -0.000033595 -0.000008949 6 6 0.000025476 -0.000003162 0.000011020 7 6 0.006492848 -0.005271439 -0.008559456 8 6 0.004388627 0.005268835 -0.003603324 9 1 -0.000000263 0.000001114 0.000003571 10 1 -0.000006279 0.000000010 -0.000004751 11 1 -0.000007359 0.000001861 0.000002924 12 1 0.000001595 -0.000003776 -0.000004497 13 1 -0.000000892 -0.000001617 0.000016291 14 1 -0.000003919 -0.000006003 0.000000567 15 16 -0.010832976 0.000030424 0.012070167 16 8 -0.000040602 0.000005700 0.000003889 17 8 -0.000022147 0.000003209 0.000045593 18 1 -0.000001765 -0.000000395 0.000013108 19 1 -0.000001316 -0.000000978 0.000006228 ------------------------------------------------------------------- Cartesian Forces: Max 0.012070167 RMS 0.002860101 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009771906 RMS 0.001573613 Search for a saddle point. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00364 0.00349 0.00449 0.00664 0.00791 Eigenvalues --- 0.00873 0.01032 0.01264 0.01514 0.01604 Eigenvalues --- 0.01950 0.02068 0.02237 0.02275 0.02444 Eigenvalues --- 0.02705 0.02885 0.03009 0.03034 0.03773 Eigenvalues --- 0.03953 0.06790 0.07655 0.09217 0.10361 Eigenvalues --- 0.10405 0.10928 0.11070 0.11105 0.13753 Eigenvalues --- 0.14688 0.14784 0.16189 0.23395 0.24868 Eigenvalues --- 0.25962 0.26198 0.27146 0.27444 0.27634 Eigenvalues --- 0.27960 0.30807 0.38169 0.38715 0.41910 Eigenvalues --- 0.50343 0.53139 0.63189 0.65386 0.67155 Eigenvalues --- 0.71850 Eigenvectors required to have negative eigenvalues: R14 D9 D19 R19 D12 1 -0.42722 0.34003 -0.33055 -0.28672 0.24203 D21 D41 A27 R18 D10 1 -0.24133 0.23738 -0.19786 -0.18370 0.16890 RFO step: Lambda0=8.469579552D-03 Lambda=-3.17998487D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.646 Iteration 1 RMS(Cart)= 0.09002207 RMS(Int)= 0.00579505 Iteration 2 RMS(Cart)= 0.00573673 RMS(Int)= 0.00233867 Iteration 3 RMS(Cart)= 0.00004402 RMS(Int)= 0.00233844 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00233844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79177 0.00182 0.00000 -0.01714 -0.01764 2.77412 R2 2.76832 -0.00001 0.00000 -0.00787 -0.00817 2.76015 R3 2.56698 0.00110 0.00000 0.01740 0.01739 2.58436 R4 2.77225 -0.00006 0.00000 -0.00790 -0.00819 2.76406 R5 2.55811 0.00090 0.00000 0.01791 0.01806 2.57616 R6 2.55051 0.00000 0.00000 0.00444 0.00477 2.55528 R7 2.05999 0.00000 0.00000 -0.00012 -0.00012 2.05987 R8 2.74942 0.00012 0.00000 -0.00650 -0.00587 2.74355 R9 2.05907 -0.00001 0.00000 0.00010 0.00010 2.05916 R10 2.55138 0.00005 0.00000 0.00446 0.00477 2.55615 R11 2.05928 -0.00001 0.00000 -0.00030 -0.00030 2.05897 R12 2.06026 0.00000 0.00000 -0.00043 -0.00043 2.05983 R13 2.05328 -0.00032 0.00000 -0.00075 -0.00023 2.05305 R14 4.53534 0.00977 0.00000 -0.10003 -0.10126 4.43408 R15 2.04942 0.00000 0.00000 0.00117 0.00117 2.05059 R16 2.04698 0.00148 0.00000 -0.00184 -0.00158 2.04540 R17 2.04786 0.00000 0.00000 0.00052 0.00052 2.04837 R18 4.68304 0.00173 0.00000 -0.06936 -0.06818 4.61486 R19 4.75412 0.00563 0.00000 -0.08231 -0.08280 4.67132 R20 2.68666 0.00004 0.00000 0.00527 0.00527 2.69193 R21 2.68201 0.00003 0.00000 0.00723 0.00723 2.68924 A1 2.05314 -0.00026 0.00000 0.00373 0.00409 2.05723 A2 2.10540 0.00048 0.00000 -0.00969 -0.01410 2.09130 A3 2.11563 -0.00011 0.00000 -0.00071 0.00209 2.11772 A4 2.05064 -0.00012 0.00000 0.00363 0.00378 2.05442 A5 2.11274 0.00033 0.00000 -0.01027 -0.01460 2.09814 A6 2.11250 -0.00016 0.00000 0.00066 0.00362 2.11611 A7 2.12425 0.00001 0.00000 -0.00208 -0.00286 2.12139 A8 2.03704 0.00000 0.00000 0.00331 0.00368 2.04073 A9 2.12185 0.00000 0.00000 -0.00130 -0.00092 2.12093 A10 2.10687 0.00016 0.00000 -0.00095 -0.00082 2.10605 A11 2.12634 -0.00008 0.00000 -0.00204 -0.00211 2.12423 A12 2.04997 -0.00007 0.00000 0.00300 0.00293 2.05290 A13 2.10727 0.00018 0.00000 -0.00174 -0.00163 2.10564 A14 2.05017 -0.00009 0.00000 0.00302 0.00297 2.05313 A15 2.12574 -0.00009 0.00000 -0.00128 -0.00133 2.12440 A16 2.12361 0.00004 0.00000 -0.00156 -0.00238 2.12123 A17 2.03815 -0.00002 0.00000 0.00320 0.00360 2.04175 A18 2.12137 -0.00002 0.00000 -0.00171 -0.00131 2.12006 A19 2.17848 0.00011 0.00000 -0.00638 -0.00797 2.17052 A20 1.57165 0.00402 0.00000 0.05678 0.05454 1.62619 A21 2.12739 0.00022 0.00000 -0.01172 -0.01088 2.11651 A22 1.94733 -0.00017 0.00000 0.00016 -0.00147 1.94586 A23 1.96508 -0.00171 0.00000 -0.00575 -0.00506 1.96001 A24 2.19306 -0.00232 0.00000 -0.00836 -0.01393 2.17913 A25 2.13001 0.00112 0.00000 -0.00870 -0.00752 2.12249 A26 1.94698 0.00135 0.00000 0.00350 0.00435 1.95132 A27 1.42262 0.00627 0.00000 -0.10821 -0.11158 1.31104 A28 1.15445 -0.00232 0.00000 0.03628 0.03714 1.19159 A29 1.80523 0.00028 0.00000 0.09624 0.09423 1.89946 A30 1.95418 0.00044 0.00000 0.04478 0.04777 2.00195 A31 0.87932 -0.00090 0.00000 0.03949 0.04153 0.92084 A32 1.40728 0.00039 0.00000 0.09271 0.08990 1.49718 A33 2.39997 -0.00013 0.00000 0.05810 0.05788 2.45785 A34 1.42503 0.00160 0.00000 0.07941 0.07524 1.50026 A35 2.47832 -0.00104 0.00000 -0.11906 -0.12566 2.35267 A36 2.30392 -0.00009 0.00000 -0.04774 -0.06052 2.24339 D1 0.03128 0.00007 0.00000 -0.04466 -0.04487 -0.01359 D2 -2.98197 -0.00034 0.00000 0.00751 0.00668 -2.97529 D3 3.03075 0.00088 0.00000 -0.09700 -0.09676 2.93399 D4 0.01749 0.00047 0.00000 -0.04483 -0.04520 -0.02771 D5 -0.03692 0.00016 0.00000 0.02709 0.02699 -0.00993 D6 3.11610 0.00023 0.00000 0.03386 0.03373 -3.13336 D7 -3.03550 -0.00071 0.00000 0.08052 0.08109 -2.95442 D8 0.11751 -0.00064 0.00000 0.08729 0.08783 0.20534 D9 0.46932 -0.00191 0.00000 0.18036 0.17880 0.64812 D10 -0.91430 -0.00039 0.00000 0.12624 0.12598 -0.78832 D11 -2.95519 -0.00118 0.00000 0.09732 0.09736 -2.85782 D12 -2.81954 -0.00108 0.00000 0.12645 0.12518 -2.69436 D13 2.08002 0.00045 0.00000 0.07233 0.07236 2.15238 D14 0.03914 -0.00035 0.00000 0.04341 0.04374 0.08288 D15 -0.00722 -0.00024 0.00000 0.03541 0.03566 0.02845 D16 3.12470 -0.00016 0.00000 0.02708 0.02728 -3.13120 D17 3.00606 0.00021 0.00000 -0.01760 -0.01786 2.98819 D18 -0.14521 0.00029 0.00000 -0.02593 -0.02624 -0.17145 D19 -0.37163 0.00202 0.00000 -0.19807 -0.19754 -0.56916 D20 2.95837 0.00084 0.00000 -0.10205 -0.10238 2.85600 D21 2.90286 0.00159 0.00000 -0.14422 -0.14408 2.75878 D22 -0.05033 0.00041 0.00000 -0.04821 -0.04892 -0.09924 D23 -0.01353 0.00019 0.00000 -0.00597 -0.00610 -0.01962 D24 3.13198 0.00009 0.00000 -0.00859 -0.00862 3.12336 D25 3.13821 0.00010 0.00000 0.00274 0.00264 3.14085 D26 0.00053 0.00001 0.00000 0.00012 0.00012 0.00065 D27 0.00904 0.00005 0.00000 -0.01413 -0.01412 -0.00508 D28 -3.12971 -0.00012 0.00000 -0.01602 -0.01588 3.13759 D29 -3.13630 0.00014 0.00000 -0.01163 -0.01171 3.13517 D30 0.00813 -0.00003 0.00000 -0.01352 -0.01347 -0.00533 D31 0.01706 -0.00022 0.00000 0.00259 0.00281 0.01987 D32 -3.13650 -0.00029 0.00000 -0.00447 -0.00421 -3.14071 D33 -3.12750 -0.00004 0.00000 0.00457 0.00464 -3.12286 D34 0.00213 -0.00011 0.00000 -0.00249 -0.00237 -0.00025 D35 1.37654 -0.00283 0.00000 -0.04607 -0.04849 1.32805 D36 2.67509 -0.00199 0.00000 0.00850 0.00599 2.68108 D37 -1.04334 -0.00134 0.00000 0.09027 0.09092 -0.95242 D38 -2.72622 -0.00104 0.00000 -0.03205 -0.03374 -2.75997 D39 -1.42768 -0.00020 0.00000 0.02252 0.02074 -1.40694 D40 1.13708 0.00045 0.00000 0.10429 0.10567 1.24275 D41 1.28629 0.00011 0.00000 0.17420 0.17241 1.45870 D42 -2.02684 0.00120 0.00000 0.08578 0.08441 -1.94243 D43 -1.64306 0.00176 0.00000 -0.02856 -0.02254 -1.66560 D44 -2.06270 0.00082 0.00000 -0.03290 -0.02782 -2.09052 D45 2.74188 0.00156 0.00000 -0.08570 -0.08109 2.66079 D46 0.02625 -0.00005 0.00000 0.12848 0.11956 0.14581 Item Value Threshold Converged? Maximum Force 0.009772 0.000450 NO RMS Force 0.001574 0.000300 NO Maximum Displacement 0.560579 0.001800 NO RMS Displacement 0.091235 0.001200 NO Predicted change in Energy= 3.436100D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.526320 -0.465650 -0.023911 2 6 0 -0.460732 0.974882 0.251042 3 6 0 0.705581 1.476219 0.977544 4 6 0 1.709656 0.654013 1.357338 5 6 0 1.649044 -0.768646 1.074200 6 6 0 0.584095 -1.298728 0.430324 7 6 0 -1.692047 -1.019279 -0.476536 8 6 0 -1.547554 1.766456 0.025943 9 1 0 0.736370 2.546172 1.183535 10 1 0 2.587535 1.027387 1.883914 11 1 0 2.486899 -1.384757 1.399082 12 1 0 0.524231 -2.364896 0.211614 13 1 0 -2.371906 -0.534327 -1.171478 14 1 0 -2.276752 1.607660 -0.758021 15 16 0 -3.001569 0.135691 1.090901 16 8 0 -4.316434 0.291905 0.565589 17 8 0 -2.603402 -0.042879 2.445432 18 1 0 -1.857415 -2.091152 -0.441286 19 1 0 -1.624956 2.759923 0.452540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468003 0.000000 3 C 2.508256 1.462679 0.000000 4 C 2.856761 2.457119 1.352196 0.000000 5 C 2.455578 2.858082 2.436982 1.451826 0.000000 6 C 1.460607 2.508607 2.830996 2.437097 1.352657 7 C 1.367587 2.454014 3.753729 4.211245 3.691949 8 C 2.455138 1.363246 2.463006 3.690469 4.212341 9 H 3.481865 2.184387 1.090036 2.134891 3.439904 10 H 3.945257 3.458462 2.136518 1.089661 2.182232 11 H 3.456756 3.946444 3.396465 2.182300 1.089561 12 H 2.183178 3.482216 3.920931 3.439728 2.134777 13 H 2.174353 2.820259 4.258112 4.946333 4.611509 14 H 2.810968 2.171760 3.453081 4.612552 4.941228 15 S 2.780517 2.804543 3.943707 4.747135 4.737753 16 O 3.909778 3.928338 5.176190 6.088658 6.080327 17 O 3.254329 3.231443 3.925777 4.502453 4.526622 18 H 2.142025 3.439565 4.616076 4.847162 4.042398 19 H 3.440687 2.140652 2.711997 4.046375 4.853487 6 7 8 9 10 6 C 0.000000 7 C 2.466031 0.000000 8 C 3.755370 2.834376 0.000000 9 H 3.920940 4.622281 2.676618 0.000000 10 H 3.396691 5.298621 4.593173 2.494804 0.000000 11 H 2.136950 4.595118 5.300233 4.308482 2.462444 12 H 1.090014 2.682560 4.625456 5.010810 4.308293 13 H 3.447901 1.086430 2.721577 4.969601 6.030789 14 H 4.247788 2.705905 1.082379 3.705313 5.565772 15 S 3.918023 2.346415 2.430575 4.448729 5.715074 16 O 5.153988 3.113300 3.183114 5.567262 7.067086 17 O 3.974664 3.212759 3.200381 4.410176 5.329784 18 H 2.710832 1.085127 3.898135 5.556306 5.906727 19 H 4.620936 3.892307 1.083952 2.481109 4.774473 11 12 13 14 15 11 H 0.000000 12 H 2.494558 0.000000 13 H 5.562283 3.694798 0.000000 14 H 6.024950 4.956501 2.183601 0.000000 15 S 5.703509 4.411048 2.442081 2.471956 0.000000 16 O 7.056292 5.533166 2.735188 2.764680 1.424509 17 O 5.367183 4.490411 3.657478 3.618437 1.423087 18 H 4.770641 2.484644 1.794876 3.735957 2.935219 19 H 5.914530 5.562448 3.747993 1.793880 3.031364 16 17 18 19 16 O 0.000000 17 O 2.565223 0.000000 18 H 3.569248 3.617327 0.000000 19 H 3.653485 3.575567 4.938207 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 0.658154 -0.738752 -0.644246 2 6 0 0.669981 0.729092 -0.662323 3 6 0 1.821172 1.407356 -0.067221 4 6 0 2.858933 0.714511 0.453789 5 6 0 2.851330 -0.737280 0.460218 6 6 0 1.803121 -1.423529 -0.049685 7 6 0 -0.488490 -1.413610 -0.960581 8 6 0 -0.448183 1.419760 -1.024441 9 1 0 1.812056 2.497294 -0.078651 10 1 0 3.725440 1.217102 0.882660 11 1 0 3.714647 -1.245311 0.888858 12 1 0 1.782948 -2.513356 -0.051046 13 1 0 -1.191488 -1.102023 -1.728068 14 1 0 -1.176239 1.081411 -1.750388 15 16 0 -1.830517 -0.017901 0.364796 16 8 0 -3.154126 -0.017566 -0.161781 17 8 0 -1.416156 0.091744 1.721800 18 1 0 -0.612065 -2.462248 -0.710405 19 1 0 -0.560887 2.474828 -0.802899 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053165 0.6959856 0.6488663 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 337.3377071130 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: "H:\Labs Year 3\Transition States\Exercise 3\chelotropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993789 0.110584 -0.001196 -0.012364 Ang= 12.78 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) = 0.437014927297E-02 A.U. after 18 cycles NFock= 17 Conv=0.64D-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 0.002564713 0.002575558 0.003151276 2 6 0.003368214 -0.003990119 0.001354685 3 6 -0.001019833 -0.000057434 -0.001143341 4 6 0.000444746 -0.001373699 -0.000106268 5 6 0.000582759 0.001182470 0.000295776 6 6 -0.000972623 0.000365679 -0.000442280 7 6 -0.000266912 -0.004090379 -0.005437467 8 6 -0.002634987 0.003720929 -0.001001246 9 1 -0.000099410 -0.000041366 0.000072013 10 1 -0.000045753 -0.000047216 0.000051092 11 1 -0.000047209 0.000045137 0.000036431 12 1 -0.000100042 0.000021596 0.000108544 13 1 0.000112686 0.000177158 -0.000612496 14 1 -0.000284919 0.000372257 -0.001496000 15 16 -0.002500718 0.002693793 0.006961538 16 8 -0.000074840 -0.000457632 -0.001472920 17 8 0.000245965 -0.001429301 0.000564826 18 1 0.000250731 -0.000081896 -0.000251471 19 1 0.000477430 0.000414466 -0.000632693 ------------------------------------------------------------------- Cartesian Forces: Max 0.006961538 RMS 0.001866563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004264539 RMS 0.000824421 Search for a saddle point. Step number 2 out of a maximum of 113 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 --- -0.01303 0.00400 0.00530 0.00670 0.00802 Eigenvalues --- 0.00915 0.01035 0.01273 0.01514 0.01603 Eigenvalues --- 0.01964 0.02065 0.02237 0.02289 0.02498 Eigenvalues --- 0.02719 0.02914 0.03007 0.03034 0.03763 Eigenvalues --- 0.03950 0.06864 0.07647 0.09193 0.10345 Eigenvalues --- 0.10404 0.10928 0.11070 0.11104 0.13676 Eigenvalues --- 0.14687 0.14776 0.16147 0.23360 0.24834 Eigenvalues --- 0.25958 0.26192 0.27142 0.27438 0.27617 Eigenvalues --- 0.27959 0.30772 0.38136 0.38697 0.41900 Eigenvalues --- 0.50343 0.53135 0.63090 0.65377 0.67094 Eigenvalues --- 0.71840 Eigenvectors required to have negative eigenvalues: R14 D19 D9 D21 R19 1 0.44402 0.35741 -0.33655 0.27287 0.26822 A27 D12 D41 D10 R18 1 0.25541 -0.24959 -0.24684 -0.15683 0.14062 RFO step: Lambda0=1.278193046D-03 Lambda=-8.68405904D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04389614 RMS(Int)= 0.00223460 Iteration 2 RMS(Cart)= 0.00217673 RMS(Int)= 0.00093362 Iteration 3 RMS(Cart)= 0.00000753 RMS(Int)= 0.00093361 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00093361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77412 -0.00128 0.00000 -0.02243 -0.02294 2.75119 R2 2.76015 -0.00079 0.00000 -0.01027 -0.01045 2.74970 R3 2.58436 0.00304 0.00000 0.02101 0.02116 2.60552 R4 2.76406 -0.00104 0.00000 -0.01191 -0.01209 2.75198 R5 2.57616 0.00426 0.00000 0.02274 0.02248 2.59865 R6 2.55528 0.00055 0.00000 0.00644 0.00663 2.56191 R7 2.05987 -0.00003 0.00000 -0.00021 -0.00021 2.05966 R8 2.74355 -0.00124 0.00000 -0.00817 -0.00779 2.73576 R9 2.05916 -0.00003 0.00000 -0.00002 -0.00002 2.05914 R10 2.55615 0.00039 0.00000 0.00603 0.00621 2.56237 R11 2.05897 -0.00005 0.00000 -0.00012 -0.00012 2.05886 R12 2.05983 -0.00004 0.00000 -0.00024 -0.00024 2.05959 R13 2.05305 -0.00018 0.00000 0.00092 0.00150 2.05455 R14 4.43408 0.00329 0.00000 -0.07741 -0.07770 4.35638 R15 2.05059 0.00003 0.00000 0.00000 0.00000 2.05059 R16 2.04540 0.00025 0.00000 0.00198 0.00219 2.04759 R17 2.04837 0.00010 0.00000 0.00114 0.00114 2.04951 R18 4.61486 0.00178 0.00000 0.02077 0.02135 4.63621 R19 4.67132 0.00243 0.00000 0.00798 0.00748 4.67880 R20 2.69193 0.00056 0.00000 0.00875 0.00875 2.70068 R21 2.68924 0.00079 0.00000 0.00833 0.00833 2.69757 A1 2.05723 0.00017 0.00000 0.00517 0.00547 2.06270 A2 2.09130 0.00007 0.00000 -0.01390 -0.01578 2.07553 A3 2.11772 -0.00014 0.00000 0.00588 0.00735 2.12507 A4 2.05442 0.00005 0.00000 0.00488 0.00505 2.05948 A5 2.09814 0.00025 0.00000 -0.01627 -0.01878 2.07936 A6 2.11611 -0.00023 0.00000 0.00678 0.00879 2.12491 A7 2.12139 0.00012 0.00000 -0.00386 -0.00435 2.11704 A8 2.04073 -0.00011 0.00000 0.00492 0.00516 2.04589 A9 2.12093 -0.00001 0.00000 -0.00112 -0.00087 2.12005 A10 2.10605 -0.00016 0.00000 -0.00114 -0.00108 2.10497 A11 2.12423 0.00011 0.00000 -0.00229 -0.00232 2.12191 A12 2.05290 0.00005 0.00000 0.00343 0.00340 2.05631 A13 2.10564 -0.00023 0.00000 -0.00158 -0.00153 2.10411 A14 2.05313 0.00009 0.00000 0.00353 0.00350 2.05664 A15 2.12440 0.00015 0.00000 -0.00195 -0.00197 2.12243 A16 2.12123 0.00006 0.00000 -0.00399 -0.00449 2.11674 A17 2.04175 -0.00007 0.00000 0.00411 0.00435 2.04610 A18 2.12006 0.00001 0.00000 -0.00021 0.00004 2.12010 A19 2.17052 -0.00032 0.00000 -0.00890 -0.00984 2.16067 A20 1.62619 -0.00015 0.00000 -0.00330 -0.00403 1.62216 A21 2.11651 0.00023 0.00000 -0.00558 -0.00514 2.11137 A22 1.94586 0.00027 0.00000 -0.00244 -0.00324 1.94262 A23 1.96001 0.00010 0.00000 0.00846 0.00818 1.96820 A24 2.17913 -0.00032 0.00000 -0.01381 -0.01807 2.16107 A25 2.12249 0.00015 0.00000 -0.01022 -0.01022 2.11226 A26 1.95132 0.00020 0.00000 0.00106 0.00071 1.95203 A27 1.31104 0.00063 0.00000 -0.12970 -0.13120 1.17984 A28 1.19159 -0.00026 0.00000 0.01671 0.01655 1.20814 A29 1.89946 -0.00123 0.00000 -0.02126 -0.02220 1.87726 A30 2.00195 -0.00023 0.00000 -0.02235 -0.02304 1.97891 A31 0.92084 -0.00028 0.00000 0.01213 0.01244 0.93328 A32 1.49718 -0.00091 0.00000 -0.01911 -0.01980 1.47738 A33 2.45785 -0.00050 0.00000 -0.01996 -0.02348 2.43437 A34 1.50026 -0.00057 0.00000 -0.00915 -0.00941 1.49085 A35 2.35267 0.00108 0.00000 0.07925 0.07867 2.43133 A36 2.24339 0.00072 0.00000 -0.01690 -0.02086 2.22253 D1 -0.01359 0.00013 0.00000 -0.03020 -0.03053 -0.04412 D2 -2.97529 -0.00025 0.00000 -0.00262 -0.00364 -2.97893 D3 2.93399 0.00067 0.00000 -0.04563 -0.04564 2.88834 D4 -0.02771 0.00029 0.00000 -0.01804 -0.01876 -0.04647 D5 -0.00993 0.00002 0.00000 0.01507 0.01512 0.00519 D6 -3.13336 0.00005 0.00000 0.02023 0.02022 -3.11314 D7 -2.95442 -0.00056 0.00000 0.03306 0.03340 -2.92102 D8 0.20534 -0.00053 0.00000 0.03821 0.03849 0.24384 D9 0.64812 -0.00130 0.00000 0.10960 0.10869 0.75681 D10 -0.78832 -0.00051 0.00000 0.05568 0.05476 -0.73356 D11 -2.85782 -0.00062 0.00000 0.04982 0.04958 -2.80824 D12 -2.69436 -0.00070 0.00000 0.09344 0.09267 -2.60170 D13 2.15238 0.00008 0.00000 0.03952 0.03874 2.19112 D14 0.08288 -0.00002 0.00000 0.03366 0.03356 0.11643 D15 0.02845 -0.00021 0.00000 0.02639 0.02661 0.05505 D16 -3.13120 -0.00010 0.00000 0.02291 0.02306 -3.10813 D17 2.98819 0.00023 0.00000 -0.00401 -0.00402 2.98417 D18 -0.17145 0.00035 0.00000 -0.00748 -0.00756 -0.17902 D19 -0.56916 0.00088 0.00000 -0.15905 -0.15870 -0.72786 D20 2.85600 0.00074 0.00000 -0.05366 -0.05389 2.80211 D21 2.75878 0.00044 0.00000 -0.13016 -0.13022 2.62856 D22 -0.09924 0.00031 0.00000 -0.02477 -0.02542 -0.12466 D23 -0.01962 0.00014 0.00000 -0.00603 -0.00606 -0.02568 D24 3.12336 0.00013 0.00000 -0.00456 -0.00459 3.11877 D25 3.14085 0.00002 0.00000 -0.00246 -0.00242 3.13843 D26 0.00065 0.00001 0.00000 -0.00099 -0.00095 -0.00030 D27 -0.00508 0.00003 0.00000 -0.01053 -0.01056 -0.01564 D28 3.13759 -0.00003 0.00000 -0.01034 -0.01029 3.12731 D29 3.13517 0.00004 0.00000 -0.01194 -0.01198 3.12320 D30 -0.00533 -0.00002 0.00000 -0.01176 -0.01171 -0.01704 D31 0.01987 -0.00011 0.00000 0.00552 0.00561 0.02548 D32 -3.14071 -0.00014 0.00000 0.00017 0.00034 -3.14037 D33 -3.12286 -0.00005 0.00000 0.00533 0.00534 -3.11752 D34 -0.00025 -0.00008 0.00000 -0.00002 0.00007 -0.00018 D35 1.32805 0.00017 0.00000 -0.00347 -0.00434 1.32371 D36 2.68108 -0.00002 0.00000 0.00350 0.00221 2.68329 D37 -0.95242 -0.00099 0.00000 -0.09863 -0.09765 -1.05007 D38 -2.75997 0.00038 0.00000 -0.00856 -0.00944 -2.76941 D39 -1.40694 0.00020 0.00000 -0.00159 -0.00290 -1.40984 D40 1.24275 -0.00078 0.00000 -0.10372 -0.10276 1.13999 D41 1.45870 -0.00073 0.00000 0.12197 0.12089 1.57958 D42 -1.94243 -0.00061 0.00000 0.02416 0.02326 -1.91917 D43 -1.66560 -0.00007 0.00000 -0.04518 -0.04457 -1.71017 D44 -2.09052 0.00026 0.00000 -0.03953 -0.03876 -2.12928 D45 2.66079 0.00096 0.00000 -0.02195 -0.02053 2.64026 D46 0.14581 -0.00083 0.00000 -0.07465 -0.07380 0.07201 Item Value Threshold Converged? Maximum Force 0.004265 0.000450 NO RMS Force 0.000824 0.000300 NO Maximum Displacement 0.158156 0.001800 NO RMS Displacement 0.044681 0.001200 NO Predicted change in Energy= 2.313324D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522219 -0.470753 -0.018076 2 6 0 -0.463284 0.958160 0.254467 3 6 0 0.684540 1.466606 0.992534 4 6 0 1.702522 0.650629 1.361085 5 6 0 1.660644 -0.763963 1.056096 6 6 0 0.593851 -1.299122 0.412556 7 6 0 -1.714993 -1.020939 -0.437152 8 6 0 -1.580904 1.728498 0.034182 9 1 0 0.700093 2.532958 1.217446 10 1 0 2.573285 1.030132 1.895022 11 1 0 2.509116 -1.375520 1.361224 12 1 0 0.546203 -2.362082 0.176545 13 1 0 -2.363255 -0.564473 -1.181093 14 1 0 -2.226999 1.620875 -0.828974 15 16 0 -2.949390 0.208871 1.072226 16 8 0 -4.264940 0.357266 0.533940 17 8 0 -2.593219 -0.040408 2.431911 18 1 0 -1.896342 -2.087843 -0.357594 19 1 0 -1.690384 2.701103 0.501421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455865 0.000000 3 C 2.496189 1.456283 0.000000 4 C 2.847640 2.451508 1.355704 0.000000 5 C 2.450451 2.849453 2.435623 1.447703 0.000000 6 C 1.455078 2.497568 2.827340 2.435239 1.355945 7 C 1.378782 2.441710 3.740274 4.207993 3.700102 8 C 2.441361 1.375144 2.473715 3.701804 4.214772 9 H 3.470280 2.181917 1.089924 2.137442 3.437787 10 H 3.936336 3.452151 2.138305 1.089651 2.180708 11 H 3.451097 3.937783 3.397454 2.180797 1.089500 12 H 2.180947 3.471187 3.917120 3.437534 2.137657 13 H 2.179634 2.826506 4.258990 4.946684 4.608316 14 H 2.817576 2.173414 3.437841 4.602050 4.935049 15 S 2.746235 2.722295 3.846258 4.681760 4.711591 16 O 3.872763 3.858985 5.092965 6.031652 6.053292 17 O 3.236769 3.205468 3.884148 4.480802 4.528991 18 H 2.149062 3.421463 4.595422 4.837861 4.050102 19 H 3.419818 2.145836 2.721294 4.056510 4.852189 6 7 8 9 10 6 C 0.000000 7 C 2.475914 0.000000 8 C 3.746893 2.792766 0.000000 9 H 3.917139 4.604403 2.692623 0.000000 10 H 3.397247 5.294833 4.605184 2.495284 0.000000 11 H 2.138703 4.604670 5.303228 4.309227 2.464999 12 H 1.089888 2.699684 4.612775 5.006853 4.309216 13 H 3.438591 1.087223 2.710476 4.973045 6.031142 14 H 4.245583 2.719349 1.083540 3.686136 5.550843 15 S 3.906887 2.305297 2.293372 4.329111 5.643705 16 O 5.134803 3.056910 3.055173 5.463732 7.004756 17 O 3.977382 3.156619 3.146890 4.352361 5.303496 18 H 2.723283 1.085127 3.849344 5.529379 5.896915 19 H 4.607323 3.838636 1.084555 2.501069 4.786767 11 12 13 14 15 11 H 0.000000 12 H 2.495957 0.000000 13 H 5.555284 3.679610 0.000000 14 H 6.017154 4.956376 2.217724 0.000000 15 S 5.691143 4.430713 2.453378 2.475916 0.000000 16 O 7.040936 5.538021 2.721644 2.758159 1.429140 17 O 5.381703 4.509193 3.658050 3.677954 1.427495 18 H 4.782238 2.515260 1.793549 3.753148 2.903135 19 H 5.915566 5.544701 3.734648 1.795772 2.849936 16 17 18 19 16 O 0.000000 17 O 2.560290 0.000000 18 H 3.519041 3.529726 0.000000 19 H 3.481805 3.472432 4.869736 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 0.660490 -0.760629 -0.615860 2 6 0 0.640101 0.693979 -0.672829 3 6 0 1.765548 1.416578 -0.096652 4 6 0 2.833382 0.760528 0.420322 5 6 0 2.869577 -0.686559 0.442042 6 6 0 1.827714 -1.409472 -0.038069 7 6 0 -0.503529 -1.454245 -0.870804 8 6 0 -0.522755 1.333762 -1.032641 9 1 0 1.722216 2.505441 -0.117494 10 1 0 3.687212 1.296799 0.833514 11 1 0 3.755616 -1.167152 0.855534 12 1 0 1.838676 -2.499258 -0.028003 13 1 0 -1.186098 -1.212829 -1.681898 14 1 0 -1.172028 0.999683 -1.833201 15 16 0 -1.788417 0.016592 0.353980 16 8 0 -3.116806 -0.030971 -0.170963 17 8 0 -1.401894 0.100042 1.725613 18 1 0 -0.621960 -2.483805 -0.549120 19 1 0 -0.682533 2.379431 -0.793254 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0446933 0.7088094 0.6594724 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 338.6843587591 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: "H:\Labs Year 3\Transition States\Exercise 3\chelotropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.014701 -0.002984 -0.005304 Ang= 1.82 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) = 0.291976021919E-02 A.U. after 18 cycles NFock= 17 Conv=0.40D-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 0.010666359 0.007046612 0.005727140 2 6 0.014698669 -0.011382600 0.002879155 3 6 -0.004103236 0.000490507 -0.003796778 4 6 0.001948022 -0.004793410 -0.000036292 5 6 0.002054313 0.004337941 0.001494496 6 6 -0.003793531 0.000963305 -0.002618293 7 6 -0.014793427 0.000503590 0.003612039 8 6 -0.018100649 0.001107901 0.007546821 9 1 -0.000012805 -0.000141966 0.000004225 10 1 -0.000145334 -0.000094954 -0.000004030 11 1 -0.000139818 0.000045205 0.000141805 12 1 -0.000191206 0.000064206 0.000361710 13 1 0.001138897 -0.000526886 -0.001779345 14 1 0.000140144 0.000788488 -0.002931473 15 16 0.008808576 -0.000312242 -0.009118955 16 8 0.001367061 -0.000103069 0.001483398 17 8 -0.001182866 0.000560662 -0.001714290 18 1 0.000558137 0.000075967 -0.000093097 19 1 0.001082695 0.001370743 -0.001158239 ------------------------------------------------------------------- Cartesian Forces: Max 0.018100649 RMS 0.005065080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013342883 RMS 0.002352461 Search for a saddle point. Step number 3 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05788 0.00514 0.00632 0.00726 0.00808 Eigenvalues --- 0.00918 0.01034 0.01504 0.01556 0.01903 Eigenvalues --- 0.02031 0.02067 0.02236 0.02306 0.02609 Eigenvalues --- 0.02773 0.02894 0.03016 0.03038 0.03778 Eigenvalues --- 0.03947 0.06889 0.07648 0.09080 0.10295 Eigenvalues --- 0.10403 0.10927 0.11069 0.11102 0.13554 Eigenvalues --- 0.14686 0.14764 0.16097 0.23272 0.24773 Eigenvalues --- 0.25951 0.26185 0.27125 0.27424 0.27592 Eigenvalues --- 0.27959 0.30676 0.37788 0.38668 0.41865 Eigenvalues --- 0.50342 0.53112 0.62884 0.65364 0.66624 Eigenvalues --- 0.71779 Eigenvectors required to have negative eigenvalues: R14 D19 A27 D21 D9 1 -0.44139 -0.36518 -0.32042 -0.30215 0.29713 R19 D12 D41 D10 D45 1 -0.27923 0.23963 0.23672 0.12624 -0.11662 RFO step: Lambda0=3.958836257D-03 Lambda=-1.58788842D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04251009 RMS(Int)= 0.00110168 Iteration 2 RMS(Cart)= 0.00145550 RMS(Int)= 0.00038152 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00038151 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75119 -0.00646 0.00000 0.00789 0.00756 2.75874 R2 2.74970 -0.00283 0.00000 0.00359 0.00349 2.75318 R3 2.60552 0.00912 0.00000 -0.00695 -0.00705 2.59847 R4 2.75198 -0.00345 0.00000 0.00262 0.00252 2.75450 R5 2.59865 0.01334 0.00000 -0.00345 -0.00347 2.59518 R6 2.56191 0.00211 0.00000 -0.00175 -0.00164 2.56027 R7 2.05966 -0.00014 0.00000 0.00000 0.00000 2.05966 R8 2.73576 -0.00415 0.00000 -0.00005 0.00017 2.73593 R9 2.05914 -0.00015 0.00000 -0.00023 -0.00023 2.05891 R10 2.56237 0.00196 0.00000 -0.00193 -0.00183 2.56054 R11 2.05886 -0.00009 0.00000 0.00001 0.00001 2.05887 R12 2.05959 -0.00013 0.00000 0.00005 0.00005 2.05964 R13 2.05455 0.00053 0.00000 -0.00184 -0.00173 2.05283 R14 4.35638 -0.00668 0.00000 0.10239 0.10203 4.45841 R15 2.05059 -0.00017 0.00000 -0.00201 -0.00201 2.04858 R16 2.04759 0.00230 0.00000 0.00367 0.00378 2.05137 R17 2.04951 0.00062 0.00000 -0.00117 -0.00117 2.04834 R18 4.63621 -0.00080 0.00000 0.05080 0.05120 4.68741 R19 4.67880 -0.00508 0.00000 0.01345 0.01343 4.69224 R20 2.70068 -0.00183 0.00000 -0.00661 -0.00661 2.69408 R21 2.69757 -0.00203 0.00000 -0.00715 -0.00715 2.69043 A1 2.06270 0.00049 0.00000 -0.00310 -0.00309 2.05961 A2 2.07553 -0.00060 0.00000 0.01661 0.01525 2.09078 A3 2.12507 0.00003 0.00000 -0.00737 -0.00648 2.11858 A4 2.05948 0.00101 0.00000 -0.00133 -0.00137 2.05810 A5 2.07936 -0.00098 0.00000 0.01613 0.01485 2.09421 A6 2.12491 -0.00010 0.00000 -0.00911 -0.00817 2.11674 A7 2.11704 0.00007 0.00000 0.00295 0.00263 2.11967 A8 2.04589 -0.00003 0.00000 -0.00197 -0.00181 2.04408 A9 2.12005 -0.00004 0.00000 -0.00089 -0.00073 2.11932 A10 2.10497 -0.00090 0.00000 -0.00030 -0.00030 2.10467 A11 2.12191 0.00048 0.00000 0.00089 0.00089 2.12280 A12 2.05631 0.00042 0.00000 -0.00060 -0.00060 2.05571 A13 2.10411 -0.00078 0.00000 0.00038 0.00037 2.10449 A14 2.05664 0.00036 0.00000 -0.00081 -0.00081 2.05583 A15 2.12243 0.00042 0.00000 0.00043 0.00043 2.12286 A16 2.11674 0.00012 0.00000 0.00293 0.00260 2.11934 A17 2.04610 -0.00008 0.00000 -0.00198 -0.00182 2.04428 A18 2.12010 -0.00004 0.00000 -0.00087 -0.00070 2.11940 A19 2.16067 -0.00086 0.00000 0.00393 0.00330 2.16397 A20 1.62216 -0.00236 0.00000 -0.02468 -0.02523 1.59693 A21 2.11137 -0.00079 0.00000 0.00442 0.00469 2.11606 A22 1.94262 0.00090 0.00000 0.00824 0.00771 1.95033 A23 1.96820 0.00197 0.00000 0.00555 0.00553 1.97373 A24 2.16107 0.00019 0.00000 0.00895 0.00730 2.16836 A25 2.11226 -0.00046 0.00000 0.00291 0.00342 2.11569 A26 1.95203 -0.00089 0.00000 -0.00128 -0.00070 1.95134 A27 1.17984 -0.00513 0.00000 0.07533 0.07452 1.25435 A28 1.20814 0.00303 0.00000 -0.01992 -0.01980 1.18835 A29 1.87726 -0.00007 0.00000 -0.02013 -0.02002 1.85724 A30 1.97891 -0.00011 0.00000 0.00758 0.00733 1.98624 A31 0.93328 0.00133 0.00000 -0.02090 -0.02034 0.91294 A32 1.47738 0.00024 0.00000 -0.01519 -0.01517 1.46220 A33 2.43437 0.00029 0.00000 0.00156 0.00116 2.43553 A34 1.49085 -0.00157 0.00000 -0.02148 -0.02135 1.46950 A35 2.43133 0.00095 0.00000 0.00267 0.00230 2.43363 A36 2.22253 -0.00061 0.00000 0.02564 0.02564 2.24817 D1 -0.04412 0.00049 0.00000 0.04112 0.04103 -0.00308 D2 -2.97893 0.00087 0.00000 0.01240 0.01177 -2.96716 D3 2.88834 0.00008 0.00000 0.07202 0.07233 2.96068 D4 -0.04647 0.00046 0.00000 0.04330 0.04307 -0.00340 D5 0.00519 -0.00053 0.00000 -0.02685 -0.02691 -0.02173 D6 -3.11314 -0.00051 0.00000 -0.03105 -0.03112 3.13892 D7 -2.92102 -0.00003 0.00000 -0.06171 -0.06148 -2.98250 D8 0.24384 -0.00001 0.00000 -0.06592 -0.06569 0.17815 D9 0.75681 0.00278 0.00000 -0.10421 -0.10477 0.65204 D10 -0.73356 0.00122 0.00000 -0.06240 -0.06280 -0.79636 D11 -2.80824 0.00078 0.00000 -0.05333 -0.05346 -2.86170 D12 -2.60170 0.00241 0.00000 -0.07148 -0.07185 -2.67354 D13 2.19112 0.00084 0.00000 -0.02967 -0.02988 2.16124 D14 0.11643 0.00041 0.00000 -0.02060 -0.02053 0.09590 D15 0.05505 -0.00016 0.00000 -0.02963 -0.02958 0.02547 D16 -3.10813 0.00006 0.00000 -0.02453 -0.02448 -3.13261 D17 2.98417 -0.00066 0.00000 0.00306 0.00297 2.98714 D18 -0.17902 -0.00044 0.00000 0.00817 0.00807 -0.17095 D19 -0.72786 -0.00360 0.00000 0.09607 0.09642 -0.63144 D20 2.80211 0.00032 0.00000 0.06219 0.06245 2.86456 D21 2.62856 -0.00334 0.00000 0.06512 0.06519 2.69375 D22 -0.12466 0.00058 0.00000 0.03124 0.03123 -0.09344 D23 -0.02568 -0.00013 0.00000 0.00219 0.00214 -0.02354 D24 3.11877 0.00016 0.00000 0.00403 0.00402 3.12280 D25 3.13843 -0.00036 0.00000 -0.00313 -0.00317 3.13525 D26 -0.00030 -0.00007 0.00000 -0.00129 -0.00129 -0.00159 D27 -0.01564 0.00018 0.00000 0.01361 0.01363 -0.00201 D28 3.12731 0.00033 0.00000 0.01568 0.01575 -3.14013 D29 3.12320 -0.00010 0.00000 0.01184 0.01181 3.13501 D30 -0.01704 0.00005 0.00000 0.01391 0.01394 -0.00311 D31 0.02548 0.00019 0.00000 -0.00069 -0.00060 0.02488 D32 -3.14037 0.00017 0.00000 0.00368 0.00378 -3.13659 D33 -3.11752 0.00003 0.00000 -0.00284 -0.00280 -3.12032 D34 -0.00018 0.00002 0.00000 0.00153 0.00158 0.00140 D35 1.32371 0.00267 0.00000 0.02215 0.02158 1.34530 D36 2.68329 0.00214 0.00000 -0.00131 -0.00144 2.68185 D37 -1.05007 0.00092 0.00000 0.02455 0.02432 -1.02575 D38 -2.76941 0.00119 0.00000 0.01558 0.01508 -2.75433 D39 -1.40984 0.00065 0.00000 -0.00788 -0.00795 -1.41778 D40 1.13999 -0.00056 0.00000 0.01798 0.01781 1.15780 D41 1.57958 0.00088 0.00000 -0.07846 -0.07842 1.50116 D42 -1.91917 -0.00267 0.00000 -0.04672 -0.04662 -1.96579 D43 -1.71017 -0.00235 0.00000 0.01630 0.01699 -1.69318 D44 -2.12928 -0.00086 0.00000 0.02210 0.02256 -2.10672 D45 2.64026 -0.00226 0.00000 0.02438 0.02458 2.66484 D46 0.07201 0.00071 0.00000 0.00553 0.00599 0.07800 Item Value Threshold Converged? Maximum Force 0.013343 0.000450 NO RMS Force 0.002352 0.000300 NO Maximum Displacement 0.171352 0.001800 NO RMS Displacement 0.042485 0.001200 NO Predicted change in Energy= 1.284831D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531017 -0.465648 -0.009305 2 6 0 -0.466028 0.967554 0.260723 3 6 0 0.700737 1.476008 0.971206 4 6 0 1.712255 0.656589 1.346660 5 6 0 1.648660 -0.764202 1.075706 6 6 0 0.575310 -1.298121 0.444186 7 6 0 -1.697729 -1.019800 -0.480965 8 6 0 -1.566860 1.758318 0.039727 9 1 0 0.731699 2.546557 1.173450 10 1 0 2.593611 1.036274 1.862532 11 1 0 2.486672 -1.380950 1.398790 12 1 0 0.510830 -2.366285 0.237342 13 1 0 -2.358897 -0.530568 -1.190594 14 1 0 -2.266997 1.615944 -0.777544 15 16 0 -2.976013 0.165380 1.108874 16 8 0 -4.277378 0.317446 0.546925 17 8 0 -2.613088 -0.109008 2.457930 18 1 0 -1.865100 -2.090367 -0.448269 19 1 0 -1.636342 2.754875 0.460394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459865 0.000000 3 C 2.499729 1.457618 0.000000 4 C 2.851372 2.453747 1.354836 0.000000 5 C 2.453033 2.852206 2.434752 1.447794 0.000000 6 C 1.456923 2.500265 2.826530 2.434748 1.354979 7 C 1.375051 2.452910 3.753731 4.216454 3.699578 8 C 2.453854 1.373309 2.467660 3.697901 4.216150 9 H 3.473721 2.181942 1.089926 2.136229 3.436786 10 H 3.939904 3.454259 2.137943 1.089529 2.180308 11 H 3.453543 3.940699 3.396263 2.180368 1.089508 12 H 2.181445 3.474087 3.916355 3.436826 2.136395 13 H 2.177340 2.816673 4.249834 4.941789 4.609904 14 H 2.817240 2.177590 3.447485 4.611621 4.942873 15 S 2.761616 2.768189 3.905789 4.719924 4.717289 16 O 3.867538 3.876976 5.128733 6.052296 6.047106 17 O 3.247993 3.255238 3.962835 4.530966 4.527948 18 H 2.147599 3.436707 4.617083 4.854380 4.053113 19 H 3.437169 2.145699 2.712632 4.049861 4.853221 6 7 8 9 10 6 C 0.000000 7 C 2.469832 0.000000 8 C 3.754237 2.829521 0.000000 9 H 3.916355 4.621484 2.681421 0.000000 10 H 3.396270 5.304246 4.599292 2.494496 0.000000 11 H 2.138092 4.601426 5.304072 4.307671 2.463629 12 H 1.089916 2.684533 4.622575 5.006107 4.307741 13 H 3.445463 1.086308 2.716618 4.960765 6.025273 14 H 4.250071 2.712779 1.085538 3.696565 5.561612 15 S 3.898145 2.359289 2.380387 4.406961 5.687457 16 O 5.115583 3.082104 3.111313 5.518362 7.032640 17 O 3.954116 3.210066 3.229428 4.459766 5.364316 18 H 2.716566 1.084064 3.890946 5.556474 5.915724 19 H 4.617191 3.890771 1.083935 2.481827 4.776200 11 12 13 14 15 11 H 0.000000 12 H 2.494755 0.000000 13 H 5.559461 3.693805 0.000000 14 H 6.026207 4.960288 2.187823 0.000000 15 S 5.684727 4.396245 2.480469 2.483024 0.000000 16 O 7.025852 5.497743 2.723723 2.735314 1.425644 17 O 5.361639 4.448053 3.681583 3.682869 1.423712 18 H 4.780463 2.488220 1.796623 3.742550 2.957569 19 H 5.914803 5.557552 3.747264 1.796491 2.986759 16 17 18 19 16 O 0.000000 17 O 2.569759 0.000000 18 H 3.550641 3.596006 0.000000 19 H 3.594943 3.625742 4.935015 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 0.651605 -0.722689 -0.649568 2 6 0 0.658464 0.737129 -0.640061 3 6 0 1.807792 1.410421 -0.048138 4 6 0 2.855235 0.712239 0.452847 5 6 0 2.849243 -0.735487 0.440200 6 6 0 1.794852 -1.415989 -0.070823 7 6 0 -0.494124 -1.398268 -0.998373 8 6 0 -0.475957 1.431151 -0.982702 9 1 0 1.795352 2.500247 -0.040253 10 1 0 3.723461 1.212798 0.880279 11 1 0 3.714504 -1.250695 0.856026 12 1 0 1.773672 -2.505629 -0.083183 13 1 0 -1.180017 -1.070378 -1.774326 14 1 0 -1.175114 1.117321 -1.751522 15 16 0 -1.809915 -0.000274 0.372959 16 8 0 -3.120321 -0.003048 -0.188548 17 8 0 -1.426598 -0.014691 1.744023 18 1 0 -0.616360 -2.451611 -0.773158 19 1 0 -0.584160 2.483220 -0.745304 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0020215 0.7013857 0.6550299 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 337.7008785191 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: "H:\Labs Year 3\Transition States\Exercise 3\chelotropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999621 -0.027048 0.002444 0.004524 Ang= -3.16 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) = 0.401416890571E-02 A.U. after 17 cycles NFock= 16 Conv=0.38D-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 -0.000599767 -0.000325012 -0.000346808 2 6 0.000322581 0.000096441 0.000036408 3 6 0.000156000 0.000059284 0.000143592 4 6 -0.000042784 0.000199134 0.000038714 5 6 -0.000059435 -0.000189129 -0.000114238 6 6 0.000161624 -0.000128882 0.000088984 7 6 0.000878605 0.000205975 -0.000252077 8 6 -0.000096270 -0.000079481 -0.000128965 9 1 0.000017650 -0.000000173 0.000008078 10 1 0.000018014 0.000016785 -0.000025362 11 1 -0.000005369 -0.000019253 0.000018862 12 1 -0.000033030 -0.000025327 0.000097666 13 1 -0.000176292 0.000035886 0.000269776 14 1 -0.000090942 -0.000026133 0.000007703 15 16 -0.000296674 0.000097868 -0.000157972 16 8 -0.000090724 0.000079093 0.000267011 17 8 -0.000056962 0.000014030 -0.000048331 18 1 0.000076392 0.000032533 0.000052698 19 1 -0.000082616 -0.000043638 0.000044260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000878605 RMS 0.000194989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000518636 RMS 0.000112966 Search for a saddle point. Step number 4 out of a maximum of 113 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 --- -0.06069 0.00527 0.00622 0.00672 0.00723 Eigenvalues --- 0.00888 0.01025 0.01485 0.01537 0.01953 Eigenvalues --- 0.02064 0.02199 0.02241 0.02328 0.02566 Eigenvalues --- 0.02820 0.03007 0.03033 0.03140 0.03802 Eigenvalues --- 0.03960 0.06900 0.07652 0.09151 0.10377 Eigenvalues --- 0.10404 0.10928 0.11070 0.11104 0.13659 Eigenvalues --- 0.14687 0.14778 0.16160 0.23343 0.24823 Eigenvalues --- 0.25956 0.26193 0.27136 0.27434 0.27613 Eigenvalues --- 0.27959 0.30732 0.37942 0.38692 0.41886 Eigenvalues --- 0.50342 0.53126 0.63015 0.65376 0.66777 Eigenvalues --- 0.71799 Eigenvectors required to have negative eigenvalues: R14 D19 A27 D9 D21 1 0.46313 0.35338 0.31144 -0.31014 0.28630 R19 D12 D41 D10 A28 1 0.26334 -0.24723 -0.22370 -0.13170 -0.11043 RFO step: Lambda0=1.686101762D-06 Lambda=-3.11134960D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00776374 RMS(Int)= 0.00004552 Iteration 2 RMS(Cart)= 0.00005432 RMS(Int)= 0.00001456 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75874 0.00013 0.00000 0.00023 0.00024 2.75899 R2 2.75318 0.00018 0.00000 0.00075 0.00074 2.75393 R3 2.59847 -0.00052 0.00000 -0.00102 -0.00101 2.59746 R4 2.75450 0.00018 0.00000 -0.00042 -0.00042 2.75408 R5 2.59518 0.00026 0.00000 0.00119 0.00119 2.59637 R6 2.56027 -0.00003 0.00000 0.00008 0.00008 2.56035 R7 2.05966 0.00000 0.00000 -0.00009 -0.00009 2.05957 R8 2.73593 0.00024 0.00000 0.00049 0.00050 2.73643 R9 2.05891 0.00001 0.00000 0.00001 0.00001 2.05893 R10 2.56054 -0.00005 0.00000 -0.00011 -0.00010 2.56044 R11 2.05887 0.00001 0.00000 0.00002 0.00002 2.05890 R12 2.05964 0.00001 0.00000 -0.00006 -0.00006 2.05959 R13 2.05283 0.00005 0.00000 -0.00059 -0.00059 2.05224 R14 4.45841 0.00038 0.00000 0.01953 0.01950 4.47791 R15 2.04858 -0.00004 0.00000 -0.00009 -0.00009 2.04849 R16 2.05137 0.00006 0.00000 0.00022 0.00021 2.05158 R17 2.04834 -0.00002 0.00000 -0.00008 -0.00008 2.04826 R18 4.68741 -0.00016 0.00000 0.00076 0.00077 4.68818 R19 4.69224 -0.00003 0.00000 -0.00934 -0.00935 4.68289 R20 2.69408 -0.00001 0.00000 -0.00017 -0.00017 2.69390 R21 2.69043 -0.00006 0.00000 0.00014 0.00014 2.69057 A1 2.05961 -0.00003 0.00000 -0.00054 -0.00054 2.05907 A2 2.09078 0.00007 0.00000 0.00040 0.00039 2.09116 A3 2.11858 -0.00005 0.00000 -0.00002 -0.00001 2.11858 A4 2.05810 0.00005 0.00000 0.00100 0.00100 2.05910 A5 2.09421 -0.00023 0.00000 -0.00341 -0.00342 2.09079 A6 2.11674 0.00018 0.00000 0.00221 0.00223 2.11897 A7 2.11967 -0.00006 0.00000 -0.00070 -0.00071 2.11896 A8 2.04408 0.00005 0.00000 0.00043 0.00043 2.04451 A9 2.11932 0.00001 0.00000 0.00025 0.00026 2.11957 A10 2.10467 0.00003 0.00000 0.00016 0.00016 2.10483 A11 2.12280 -0.00002 0.00000 -0.00008 -0.00008 2.12271 A12 2.05571 0.00000 0.00000 -0.00007 -0.00007 2.05563 A13 2.10449 0.00005 0.00000 0.00031 0.00031 2.10480 A14 2.05583 -0.00001 0.00000 -0.00018 -0.00018 2.05565 A15 2.12286 -0.00003 0.00000 -0.00014 -0.00014 2.12272 A16 2.11934 -0.00003 0.00000 -0.00033 -0.00034 2.11900 A17 2.04428 0.00003 0.00000 0.00028 0.00028 2.04456 A18 2.11940 0.00000 0.00000 0.00009 0.00010 2.11949 A19 2.16397 0.00024 0.00000 0.00295 0.00293 2.16690 A20 1.59693 0.00024 0.00000 -0.00330 -0.00331 1.59361 A21 2.11606 -0.00015 0.00000 -0.00127 -0.00126 2.11480 A22 1.95033 -0.00004 0.00000 0.00109 0.00106 1.95139 A23 1.97373 -0.00006 0.00000 0.00483 0.00483 1.97856 A24 2.16836 0.00004 0.00000 -0.00244 -0.00250 2.16586 A25 2.11569 0.00001 0.00000 0.00014 0.00016 2.11584 A26 1.95134 -0.00004 0.00000 0.00014 0.00016 1.95149 A27 1.25435 0.00009 0.00000 -0.00927 -0.00932 1.24503 A28 1.18835 -0.00014 0.00000 -0.00226 -0.00228 1.18607 A29 1.85724 0.00028 0.00000 0.01630 0.01628 1.87351 A30 1.98624 -0.00002 0.00000 -0.00453 -0.00454 1.98170 A31 0.91294 -0.00007 0.00000 -0.00088 -0.00088 0.91206 A32 1.46220 0.00021 0.00000 0.01469 0.01469 1.47689 A33 2.43553 -0.00001 0.00000 -0.00523 -0.00526 2.43028 A34 1.46950 0.00013 0.00000 0.00184 0.00188 1.47138 A35 2.43363 0.00001 0.00000 -0.00197 -0.00199 2.43164 A36 2.24817 -0.00017 0.00000 -0.00396 -0.00400 2.24418 D1 -0.00308 0.00003 0.00000 0.00499 0.00499 0.00191 D2 -2.96716 0.00002 0.00000 0.00594 0.00593 -2.96123 D3 2.96068 -0.00001 0.00000 0.00399 0.00400 2.96467 D4 -0.00340 -0.00002 0.00000 0.00494 0.00494 0.00154 D5 -0.02173 -0.00004 0.00000 -0.00601 -0.00601 -0.02773 D6 3.13892 -0.00007 0.00000 -0.00843 -0.00843 3.13049 D7 -2.98250 -0.00002 0.00000 -0.00504 -0.00504 -2.98754 D8 0.17815 -0.00004 0.00000 -0.00746 -0.00746 0.17068 D9 0.65204 -0.00014 0.00000 -0.00960 -0.00962 0.64242 D10 -0.79636 0.00004 0.00000 0.00316 0.00315 -0.79321 D11 -2.86170 0.00000 0.00000 0.00002 0.00002 -2.86169 D12 -2.67354 -0.00017 0.00000 -0.01068 -0.01070 -2.68424 D13 2.16124 0.00001 0.00000 0.00207 0.00207 2.16331 D14 0.09590 -0.00003 0.00000 -0.00107 -0.00106 0.09483 D15 0.02547 0.00000 0.00000 -0.00017 -0.00017 0.02530 D16 -3.13261 0.00000 0.00000 -0.00156 -0.00156 -3.13417 D17 2.98714 -0.00003 0.00000 -0.00174 -0.00174 2.98540 D18 -0.17095 -0.00004 0.00000 -0.00312 -0.00312 -0.17407 D19 -0.63144 0.00002 0.00000 -0.01360 -0.01358 -0.64503 D20 2.86456 0.00000 0.00000 -0.00587 -0.00585 2.85870 D21 2.69375 0.00002 0.00000 -0.01246 -0.01246 2.68129 D22 -0.09344 0.00000 0.00000 -0.00473 -0.00473 -0.09816 D23 -0.02354 -0.00003 0.00000 -0.00391 -0.00391 -0.02745 D24 3.12280 -0.00002 0.00000 -0.00333 -0.00333 3.11946 D25 3.13525 -0.00002 0.00000 -0.00247 -0.00247 3.13279 D26 -0.00159 -0.00001 0.00000 -0.00189 -0.00189 -0.00348 D27 -0.00201 0.00002 0.00000 0.00303 0.00303 0.00102 D28 -3.14013 0.00004 0.00000 0.00514 0.00514 -3.13499 D29 3.13501 0.00001 0.00000 0.00248 0.00248 3.13749 D30 -0.00311 0.00003 0.00000 0.00459 0.00459 0.00148 D31 0.02488 0.00002 0.00000 0.00208 0.00208 0.02696 D32 -3.13659 0.00005 0.00000 0.00460 0.00461 -3.13198 D33 -3.12032 0.00000 0.00000 -0.00012 -0.00012 -3.12043 D34 0.00140 0.00003 0.00000 0.00241 0.00241 0.00381 D35 1.34530 0.00005 0.00000 0.00157 0.00159 1.34688 D36 2.68185 0.00001 0.00000 -0.00510 -0.00513 2.67671 D37 -1.02575 0.00006 0.00000 0.00367 0.00368 -1.02208 D38 -2.75433 -0.00002 0.00000 -0.00005 -0.00004 -2.75438 D39 -1.41778 -0.00005 0.00000 -0.00672 -0.00676 -1.42454 D40 1.15780 -0.00001 0.00000 0.00205 0.00205 1.15985 D41 1.50116 0.00017 0.00000 0.01570 0.01570 1.51687 D42 -1.96579 0.00019 0.00000 0.00866 0.00867 -1.95712 D43 -1.69318 0.00018 0.00000 -0.00276 -0.00274 -1.69592 D44 -2.10672 0.00007 0.00000 -0.00333 -0.00330 -2.11002 D45 2.66484 -0.00010 0.00000 -0.02054 -0.02051 2.64433 D46 0.07800 -0.00001 0.00000 -0.01193 -0.01192 0.06608 Item Value Threshold Converged? Maximum Force 0.000519 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.047539 0.001800 NO RMS Displacement 0.007772 0.001200 NO Predicted change in Energy=-1.476723D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528792 -0.467762 -0.011562 2 6 0 -0.466322 0.965044 0.261829 3 6 0 0.699395 1.475343 0.972255 4 6 0 1.712985 0.657250 1.345153 5 6 0 1.650172 -0.764116 1.075631 6 6 0 0.577227 -1.299687 0.444941 7 6 0 -1.692742 -1.022528 -0.487750 8 6 0 -1.572139 1.750601 0.043240 9 1 0 0.728626 2.545723 1.175400 10 1 0 2.595335 1.038275 1.858350 11 1 0 2.487806 -1.380179 1.401041 12 1 0 0.511631 -2.368710 0.243098 13 1 0 -2.358634 -0.531962 -1.191543 14 1 0 -2.264496 1.610952 -0.781244 15 16 0 -2.977529 0.171435 1.105618 16 8 0 -4.282247 0.342602 0.557337 17 8 0 -2.609766 -0.102849 2.453464 18 1 0 -1.857313 -2.093544 -0.457203 19 1 0 -1.648873 2.744107 0.469712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459993 0.000000 3 C 2.500400 1.457397 0.000000 4 C 2.851648 2.453101 1.354878 0.000000 5 C 2.453100 2.851634 2.435127 1.448057 0.000000 6 C 1.457316 2.500306 2.827328 2.435146 1.354924 7 C 1.374518 2.452839 3.754104 4.216653 3.699461 8 C 2.452083 1.373940 2.469555 3.698977 4.215794 9 H 3.474345 2.181985 1.089878 2.136377 3.437184 10 H 3.940163 3.453691 2.137938 1.089537 2.180503 11 H 3.453666 3.940145 3.396510 2.180501 1.089521 12 H 2.181956 3.474285 3.917100 3.437180 2.136377 13 H 2.178256 2.816765 4.250040 4.942381 4.611344 14 H 2.815339 2.176839 3.446418 4.609932 4.941008 15 S 2.766402 2.765494 3.903554 4.721686 4.721416 16 O 3.881850 3.877634 5.125624 6.054954 6.056984 17 O 3.246532 3.246230 3.954140 4.526840 4.525790 18 H 2.146330 3.436106 4.617041 4.854110 4.052087 19 H 3.435449 2.146324 2.716003 4.052586 4.853706 6 7 8 9 10 6 C 0.000000 7 C 2.469714 0.000000 8 C 3.753051 2.826082 0.000000 9 H 3.917100 4.621851 2.684684 0.000000 10 H 3.396550 5.304592 4.601072 2.494678 0.000000 11 H 2.137971 4.601350 5.303636 4.307938 2.463658 12 H 1.089886 2.684325 4.620688 5.006787 4.307947 13 H 3.447718 1.085998 2.711707 4.960417 6.025719 14 H 4.248616 2.710767 1.085649 3.696084 5.559979 15 S 3.903458 2.369610 2.365911 4.402011 5.689888 16 O 5.130715 3.108267 3.097006 5.508593 7.034040 17 O 3.952659 3.215196 3.212652 4.448960 5.361846 18 H 2.714969 1.084017 3.887058 5.556552 5.915754 19 H 4.616103 3.886670 1.083892 2.487942 4.780321 11 12 13 14 15 11 H 0.000000 12 H 2.494653 0.000000 13 H 5.561379 3.697331 0.000000 14 H 6.024417 4.959220 2.183870 0.000000 15 S 5.688995 4.401195 2.480877 2.478078 0.000000 16 O 7.036577 5.516450 2.742942 2.733464 1.425553 17 O 5.359515 4.445556 3.678761 3.676909 1.423787 18 H 4.779332 2.485565 1.796974 3.740868 2.971098 19 H 5.915168 5.555180 3.741144 1.796642 2.964515 16 17 18 19 16 O 0.000000 17 O 2.567279 0.000000 18 H 3.583909 3.605695 0.000000 19 H 3.565048 3.600521 4.930060 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 0.657096 -0.730309 -0.644580 2 6 0 0.655152 0.729683 -0.644265 3 6 0 1.800591 1.414789 -0.058942 4 6 0 2.853191 0.726419 0.444917 5 6 0 2.854290 -0.721637 0.446273 6 6 0 1.803195 -1.412537 -0.057389 7 6 0 -0.483035 -1.415161 -0.991536 8 6 0 -0.487092 1.410918 -0.989100 9 1 0 1.781713 2.504504 -0.059520 10 1 0 3.720277 1.235266 0.864831 11 1 0 3.721503 -1.228389 0.868409 12 1 0 1.785694 -2.502280 -0.055244 13 1 0 -1.175314 -1.094765 -1.764509 14 1 0 -1.177508 1.089103 -1.762660 15 16 0 -1.811353 -0.002099 0.370036 16 8 0 -3.126043 0.005754 -0.181080 17 8 0 -1.422754 -0.002926 1.739766 18 1 0 -0.597833 -2.467759 -0.759262 19 1 0 -0.606852 2.462290 -0.754379 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0062319 0.7009405 0.6543906 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 337.7093256605 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: "H:\Labs Year 3\Transition States\Exercise 3\chelotropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004467 -0.000139 -0.001373 Ang= 0.54 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) = 0.400391937916E-02 A.U. after 16 cycles NFock= 15 Conv=0.55D-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 -0.000180660 0.000008579 -0.000103955 2 6 0.000502133 -0.000377640 0.000106382 3 6 -0.000101152 -0.000027003 -0.000067201 4 6 0.000025953 -0.000085335 0.000004283 5 6 -0.000025383 0.000050075 0.000035019 6 6 -0.000041847 0.000033879 0.000016487 7 6 0.000166371 0.000126737 0.000103739 8 6 -0.000342722 0.000165522 0.000096964 9 1 -0.000007959 -0.000000333 0.000004175 10 1 -0.000004114 -0.000005174 0.000011186 11 1 0.000007542 0.000002865 -0.000010190 12 1 0.000020594 0.000005882 -0.000038996 13 1 0.000047027 -0.000031915 0.000094737 14 1 -0.000143081 0.000060078 -0.000141236 15 16 0.000144310 0.000079371 -0.000099796 16 8 -0.000142664 -0.000086315 -0.000085931 17 8 0.000037698 -0.000056066 0.000136713 18 1 -0.000028844 0.000031877 -0.000001689 19 1 0.000066799 0.000104918 -0.000060691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502133 RMS 0.000123154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000464467 RMS 0.000068784 Search for a saddle point. Step number 5 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05993 0.00523 0.00595 0.00716 0.00880 Eigenvalues --- 0.00959 0.01031 0.01455 0.01542 0.01953 Eigenvalues --- 0.02070 0.02183 0.02236 0.02318 0.02542 Eigenvalues --- 0.02811 0.03010 0.03035 0.03150 0.03803 Eigenvalues --- 0.03959 0.06901 0.07653 0.09152 0.10386 Eigenvalues --- 0.10405 0.10928 0.11070 0.11104 0.13653 Eigenvalues --- 0.14687 0.14777 0.16159 0.23352 0.24818 Eigenvalues --- 0.25956 0.26193 0.27137 0.27434 0.27613 Eigenvalues --- 0.27959 0.30734 0.37968 0.38696 0.41889 Eigenvalues --- 0.50343 0.53145 0.63073 0.65379 0.66787 Eigenvalues --- 0.71801 Eigenvectors required to have negative eigenvalues: R14 D19 A27 D9 D21 1 0.45895 0.35515 0.31281 -0.30833 0.28743 R19 D12 D41 D10 D45 1 0.26597 -0.24394 -0.22660 -0.13354 0.11325 RFO step: Lambda0=4.456862004D-08 Lambda=-4.70528517D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00273191 RMS(Int)= 0.00000937 Iteration 2 RMS(Cart)= 0.00000898 RMS(Int)= 0.00000336 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75899 -0.00013 0.00000 -0.00030 -0.00030 2.75869 R2 2.75393 -0.00004 0.00000 -0.00005 -0.00005 2.75388 R3 2.59746 -0.00023 0.00000 -0.00030 -0.00030 2.59716 R4 2.75408 -0.00010 0.00000 -0.00018 -0.00018 2.75391 R5 2.59637 0.00046 0.00000 0.00051 0.00052 2.59689 R6 2.56035 0.00003 0.00000 0.00006 0.00006 2.56041 R7 2.05957 0.00000 0.00000 0.00002 0.00002 2.05959 R8 2.73643 -0.00008 0.00000 -0.00014 -0.00014 2.73629 R9 2.05893 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56044 -0.00002 0.00000 -0.00001 -0.00001 2.56042 R11 2.05890 0.00000 0.00000 0.00003 0.00003 2.05892 R12 2.05959 0.00000 0.00000 0.00002 0.00002 2.05960 R13 2.05224 -0.00007 0.00000 -0.00018 -0.00018 2.05206 R14 4.47791 -0.00002 0.00000 -0.00386 -0.00386 4.47405 R15 2.04849 -0.00003 0.00000 0.00001 0.00001 2.04850 R16 2.05158 0.00012 0.00000 0.00039 0.00039 2.05197 R17 2.04826 0.00007 0.00000 0.00019 0.00019 2.04845 R18 4.68818 -0.00007 0.00000 -0.00273 -0.00273 4.68544 R19 4.68289 0.00007 0.00000 0.00237 0.00237 4.68526 R20 2.69390 0.00015 0.00000 0.00039 0.00039 2.69429 R21 2.69057 0.00015 0.00000 0.00040 0.00040 2.69097 A1 2.05907 -0.00001 0.00000 0.00002 0.00002 2.05909 A2 2.09116 0.00007 0.00000 0.00002 0.00002 2.09118 A3 2.11858 -0.00006 0.00000 -0.00009 -0.00009 2.11849 A4 2.05910 0.00003 0.00000 0.00002 0.00002 2.05912 A5 2.09079 -0.00004 0.00000 0.00032 0.00032 2.09111 A6 2.11897 0.00001 0.00000 -0.00040 -0.00040 2.11857 A7 2.11896 0.00000 0.00000 0.00006 0.00006 2.11902 A8 2.04451 -0.00001 0.00000 0.00002 0.00002 2.04453 A9 2.11957 0.00000 0.00000 -0.00007 -0.00007 2.11950 A10 2.10483 -0.00002 0.00000 -0.00006 -0.00006 2.10476 A11 2.12271 0.00001 0.00000 0.00002 0.00002 2.12273 A12 2.05563 0.00001 0.00000 0.00004 0.00004 2.05568 A13 2.10480 -0.00001 0.00000 -0.00003 -0.00003 2.10477 A14 2.05565 0.00000 0.00000 0.00003 0.00003 2.05568 A15 2.12272 0.00001 0.00000 0.00000 0.00000 2.12272 A16 2.11900 0.00002 0.00000 0.00003 0.00003 2.11903 A17 2.04456 -0.00001 0.00000 -0.00002 -0.00002 2.04455 A18 2.11949 -0.00001 0.00000 -0.00002 -0.00002 2.11948 A19 2.16690 0.00002 0.00000 -0.00005 -0.00005 2.16685 A20 1.59361 0.00005 0.00000 0.00098 0.00098 1.59459 A21 2.11480 -0.00004 0.00000 0.00025 0.00025 2.11505 A22 1.95139 0.00001 0.00000 -0.00038 -0.00038 1.95101 A23 1.97856 -0.00002 0.00000 -0.00100 -0.00100 1.97756 A24 2.16586 -0.00006 0.00000 0.00084 0.00084 2.16670 A25 2.11584 0.00002 0.00000 -0.00061 -0.00061 2.11523 A26 1.95149 0.00003 0.00000 -0.00042 -0.00042 1.95108 A27 1.24503 -0.00004 0.00000 0.00130 0.00130 1.24633 A28 1.18607 0.00003 0.00000 0.00053 0.00054 1.18660 A29 1.87351 -0.00006 0.00000 -0.00374 -0.00375 1.86977 A30 1.98170 -0.00003 0.00000 -0.00165 -0.00166 1.98004 A31 0.91206 0.00002 0.00000 0.00036 0.00036 0.91242 A32 1.47689 -0.00003 0.00000 -0.00242 -0.00242 1.47447 A33 2.43028 -0.00004 0.00000 -0.00140 -0.00140 2.42887 A34 1.47138 0.00000 0.00000 0.00448 0.00448 1.47586 A35 2.43164 0.00004 0.00000 -0.00002 -0.00003 2.43162 A36 2.24418 0.00001 0.00000 -0.00029 -0.00031 2.24386 D1 0.00191 0.00000 0.00000 -0.00112 -0.00112 0.00079 D2 -2.96123 0.00001 0.00000 -0.00068 -0.00068 -2.96191 D3 2.96467 -0.00002 0.00000 -0.00141 -0.00141 2.96326 D4 0.00154 -0.00001 0.00000 -0.00098 -0.00098 0.00056 D5 -0.02773 0.00001 0.00000 0.00164 0.00164 -0.02609 D6 3.13049 0.00002 0.00000 0.00194 0.00194 3.13244 D7 -2.98754 0.00001 0.00000 0.00193 0.00193 -2.98561 D8 0.17068 0.00003 0.00000 0.00223 0.00223 0.17291 D9 0.64242 0.00003 0.00000 0.00073 0.00073 0.64315 D10 -0.79321 0.00002 0.00000 -0.00044 -0.00044 -0.79365 D11 -2.86169 0.00002 0.00000 0.00001 0.00001 -2.86168 D12 -2.68424 0.00002 0.00000 0.00044 0.00044 -2.68380 D13 2.16331 0.00001 0.00000 -0.00073 -0.00073 2.16258 D14 0.09483 0.00001 0.00000 -0.00028 -0.00028 0.09456 D15 0.02530 -0.00001 0.00000 -0.00023 -0.00023 0.02507 D16 -3.13417 0.00001 0.00000 0.00039 0.00039 -3.13378 D17 2.98540 -0.00002 0.00000 -0.00059 -0.00059 2.98481 D18 -0.17407 -0.00001 0.00000 0.00002 0.00002 -0.17404 D19 -0.64503 0.00001 0.00000 0.00187 0.00187 -0.64316 D20 2.85870 0.00006 0.00000 0.00261 0.00261 2.86131 D21 2.68129 0.00002 0.00000 0.00227 0.00227 2.68356 D22 -0.09816 0.00006 0.00000 0.00302 0.00301 -0.09515 D23 -0.02745 0.00001 0.00000 0.00112 0.00112 -0.02633 D24 3.11946 0.00001 0.00000 0.00089 0.00089 3.12036 D25 3.13279 -0.00001 0.00000 0.00048 0.00048 3.13327 D26 -0.00348 -0.00001 0.00000 0.00025 0.00025 -0.00323 D27 0.00102 0.00000 0.00000 -0.00062 -0.00062 0.00040 D28 -3.13499 -0.00001 0.00000 -0.00115 -0.00115 -3.13615 D29 3.13749 0.00000 0.00000 -0.00040 -0.00040 3.13709 D30 0.00148 -0.00001 0.00000 -0.00093 -0.00093 0.00054 D31 0.02696 -0.00001 0.00000 -0.00080 -0.00080 0.02616 D32 -3.13198 -0.00002 0.00000 -0.00111 -0.00111 -3.13309 D33 -3.12043 0.00000 0.00000 -0.00024 -0.00024 -3.12068 D34 0.00381 -0.00001 0.00000 -0.00056 -0.00056 0.00325 D35 1.34688 0.00006 0.00000 -0.00022 -0.00022 1.34666 D36 2.67671 0.00010 0.00000 0.00703 0.00702 2.68374 D37 -1.02208 0.00000 0.00000 -0.00053 -0.00053 -1.02260 D38 -2.75438 0.00004 0.00000 0.00026 0.00026 -2.75411 D39 -1.42454 0.00008 0.00000 0.00752 0.00751 -1.41703 D40 1.15985 -0.00002 0.00000 -0.00005 -0.00004 1.15981 D41 1.51687 -0.00007 0.00000 -0.00245 -0.00245 1.51441 D42 -1.95712 -0.00011 0.00000 -0.00320 -0.00320 -1.96031 D43 -1.69592 0.00003 0.00000 0.00100 0.00101 -1.69491 D44 -2.11002 0.00006 0.00000 0.00088 0.00088 -2.10914 D45 2.64433 0.00010 0.00000 0.00742 0.00742 2.65175 D46 0.06608 0.00001 0.00000 -0.00095 -0.00096 0.06512 Item Value Threshold Converged? Maximum Force 0.000464 0.000450 NO RMS Force 0.000069 0.000300 YES Maximum Displacement 0.020906 0.001800 NO RMS Displacement 0.002733 0.001200 NO Predicted change in Energy=-2.330180D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.529182 -0.466844 -0.011571 2 6 0 -0.465671 0.965900 0.261057 3 6 0 0.700001 1.475596 0.971800 4 6 0 1.712659 0.656877 1.345972 5 6 0 1.649318 -0.764344 1.076223 6 6 0 0.576534 -1.299251 0.444708 7 6 0 -1.693702 -1.021130 -0.486463 8 6 0 -1.570867 1.752683 0.042021 9 1 0 0.729844 2.546013 1.174718 10 1 0 2.594649 1.037371 1.860175 11 1 0 2.486639 -1.380836 1.401673 12 1 0 0.510994 -2.368074 0.241751 13 1 0 -2.359486 -0.530797 -1.190373 14 1 0 -2.264866 1.613068 -0.781360 15 16 0 -2.977218 0.171536 1.105865 16 8 0 -4.283520 0.331539 0.557445 17 8 0 -2.607763 -0.104693 2.453077 18 1 0 -1.859092 -2.092007 -0.455367 19 1 0 -1.644947 2.747388 0.466415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459835 0.000000 3 C 2.500197 1.457304 0.000000 4 C 2.851583 2.453091 1.354910 0.000000 5 C 2.453093 2.851564 2.435045 1.447981 0.000000 6 C 1.457292 2.500166 2.827162 2.435055 1.354918 7 C 1.374359 2.452578 3.753663 4.216257 3.699150 8 C 2.452402 1.374213 2.469434 3.699002 4.215992 9 H 3.474152 2.181923 1.089889 2.136372 3.437091 10 H 3.940104 3.453671 2.137976 1.089535 2.180461 11 H 3.453668 3.940090 3.396480 2.180464 1.089535 12 H 2.181929 3.474138 3.916950 3.437097 2.136369 13 H 2.177998 2.816610 4.249832 4.942265 4.611129 14 H 2.816240 2.177742 3.447159 4.610916 4.942018 15 S 2.765696 2.766331 3.903907 4.721033 4.720338 16 O 3.880238 3.881525 5.129917 6.056549 6.055466 17 O 3.244401 3.246487 3.953833 4.524568 4.522566 18 H 2.146339 3.435940 4.616661 4.853719 4.051839 19 H 3.435795 2.146290 2.715078 4.051835 4.853484 6 7 8 9 10 6 C 0.000000 7 C 2.469495 0.000000 8 C 3.753370 2.826379 0.000000 9 H 3.916946 4.621429 2.684334 0.000000 10 H 3.396489 5.304158 4.600965 2.494663 0.000000 11 H 2.137976 4.601054 5.303862 4.307897 2.463660 12 H 1.089895 2.684258 4.621112 5.006653 4.307897 13 H 3.447351 1.085903 2.712009 4.960280 6.025650 14 H 4.249517 2.711493 1.085856 3.696608 5.560937 15 S 3.902499 2.367566 2.368462 4.402862 5.688968 16 O 5.127603 3.102679 3.105447 5.515319 7.035945 17 O 3.949717 3.211893 3.215305 4.449726 5.359191 18 H 2.714935 1.084020 3.887429 5.556167 5.915281 19 H 4.616355 3.887426 1.083991 2.486338 4.779215 11 12 13 14 15 11 H 0.000000 12 H 2.494641 0.000000 13 H 5.561133 3.696786 0.000000 14 H 6.025437 4.960005 2.184583 0.000000 15 S 5.687803 4.400447 2.479430 2.479330 0.000000 16 O 7.034203 5.511347 2.738686 2.740380 1.425759 17 O 5.356018 4.442916 3.676674 3.678296 1.424001 18 H 4.779094 2.485859 1.796665 3.741458 2.968379 19 H 5.914976 5.555764 3.741926 1.796642 2.969656 16 17 18 19 16 O 0.000000 17 O 2.567465 0.000000 18 H 3.574523 3.601245 0.000000 19 H 3.578643 3.606689 4.931053 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655578 -0.728132 -0.646590 2 6 0 0.656693 0.731699 -0.643598 3 6 0 1.803038 1.413306 -0.056198 4 6 0 2.853768 0.721879 0.447466 5 6 0 2.852327 -0.726100 0.445178 6 6 0 1.800424 -1.413851 -0.061084 7 6 0 -0.486068 -1.409901 -0.994005 8 6 0 -0.484029 1.416470 -0.987551 9 1 0 1.786277 2.503065 -0.054454 10 1 0 3.721210 1.228186 0.869701 11 1 0 3.718527 -1.235470 0.866279 12 1 0 1.781454 -2.503579 -0.062632 13 1 0 -1.177752 -1.086978 -1.766325 14 1 0 -1.176490 1.097597 -1.760791 15 16 0 -1.811166 0.000383 0.370028 16 8 0 -3.126903 0.000297 -0.179176 17 8 0 -1.420854 -0.006154 1.739478 18 1 0 -0.603153 -2.462679 -0.763684 19 1 0 -0.599760 2.468360 -0.752667 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0058563 0.7010398 0.6545073 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 337.7093780392 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: "H:\Labs Year 3\Transition States\Exercise 3\chelotropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001205 -0.000064 0.000432 Ang= -0.15 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) = 0.400210985401E-02 A.U. after 14 cycles NFock= 13 Conv=0.83D-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 -0.000040075 -0.000013742 -0.000019526 2 6 0.000059871 -0.000051306 0.000016276 3 6 -0.000003290 -0.000002271 0.000007580 4 6 0.000007977 0.000001512 -0.000001060 5 6 -0.000004765 0.000000939 0.000004876 6 6 -0.000003338 -0.000002774 0.000007782 7 6 0.000017227 0.000034081 0.000018139 8 6 -0.000070581 0.000041316 -0.000027839 9 1 0.000000777 -0.000000175 0.000000033 10 1 -0.000003711 -0.000001635 0.000004223 11 1 0.000002078 0.000000367 -0.000002522 12 1 0.000005133 0.000002259 -0.000010597 13 1 0.000010513 -0.000009323 0.000006067 14 1 -0.000024967 0.000006926 -0.000002860 15 16 0.000016534 -0.000112234 0.000023225 16 8 0.000063779 0.000041182 -0.000002423 17 8 -0.000019965 0.000050987 -0.000017723 18 1 -0.000008881 0.000008342 -0.000004825 19 1 -0.000004317 0.000005550 0.000001173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112234 RMS 0.000027143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076951 RMS 0.000017480 Search for a saddle point. Step number 6 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05993 0.00488 0.00677 0.00737 0.00820 Eigenvalues --- 0.01025 0.01193 0.01532 0.01681 0.01944 Eigenvalues --- 0.02071 0.02169 0.02245 0.02311 0.02693 Eigenvalues --- 0.02806 0.03023 0.03034 0.03153 0.03808 Eigenvalues --- 0.03960 0.06946 0.07680 0.09160 0.10404 Eigenvalues --- 0.10418 0.10928 0.11070 0.11105 0.13654 Eigenvalues --- 0.14687 0.14778 0.16158 0.23352 0.24832 Eigenvalues --- 0.25956 0.26193 0.27138 0.27434 0.27617 Eigenvalues --- 0.27959 0.30739 0.37992 0.38698 0.41890 Eigenvalues --- 0.50351 0.53217 0.63138 0.65384 0.66796 Eigenvalues --- 0.71801 Eigenvectors required to have negative eigenvalues: R14 D19 A27 D9 D21 1 0.46136 0.35476 0.31072 -0.30810 0.28622 R19 D12 D41 D10 A28 1 0.26488 -0.24301 -0.22600 -0.13380 -0.11046 RFO step: Lambda0=1.130570644D-08 Lambda=-8.30369856D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00138997 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75869 0.00000 0.00000 0.00004 0.00004 2.75873 R2 2.75388 0.00000 0.00000 -0.00001 -0.00001 2.75388 R3 2.59716 -0.00004 0.00000 -0.00009 -0.00009 2.59707 R4 2.75391 0.00000 0.00000 0.00002 0.00002 2.75393 R5 2.59689 0.00008 0.00000 0.00007 0.00007 2.59696 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00001 0.00001 2.73630 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56042 0.00000 0.00000 -0.00001 -0.00001 2.56042 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05959 R13 2.05206 -0.00002 0.00000 -0.00001 -0.00001 2.05205 R14 4.47405 -0.00002 0.00000 0.00041 0.00041 4.47446 R15 2.04850 -0.00001 0.00000 -0.00003 -0.00003 2.04847 R16 2.05197 -0.00001 0.00000 0.00002 0.00002 2.05199 R17 2.04845 0.00001 0.00000 0.00002 0.00002 2.04846 R18 4.68544 0.00001 0.00000 -0.00020 -0.00020 4.68524 R19 4.68526 -0.00001 0.00000 0.00086 0.00086 4.68612 R20 2.69429 -0.00005 0.00000 -0.00011 -0.00011 2.69419 R21 2.69097 -0.00003 0.00000 -0.00015 -0.00015 2.69082 A1 2.05909 0.00000 0.00000 0.00005 0.00005 2.05914 A2 2.09118 0.00000 0.00000 -0.00014 -0.00014 2.09104 A3 2.11849 0.00000 0.00000 0.00008 0.00008 2.11857 A4 2.05912 0.00000 0.00000 -0.00006 -0.00006 2.05906 A5 2.09111 -0.00001 0.00000 0.00008 0.00008 2.09119 A6 2.11857 0.00001 0.00000 -0.00006 -0.00006 2.11851 A7 2.11902 0.00000 0.00000 0.00002 0.00002 2.11905 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04452 A9 2.11950 0.00000 0.00000 -0.00002 -0.00002 2.11948 A10 2.10476 0.00000 0.00000 0.00001 0.00001 2.10478 A11 2.12273 0.00000 0.00000 -0.00001 -0.00001 2.12272 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05567 A13 2.10477 0.00000 0.00000 -0.00001 -0.00001 2.10476 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12272 0.00000 0.00000 0.00001 0.00001 2.12273 A16 2.11903 0.00000 0.00000 0.00000 0.00000 2.11903 A17 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04453 A18 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A19 2.16685 0.00000 0.00000 -0.00002 -0.00002 2.16683 A20 1.59459 -0.00002 0.00000 -0.00032 -0.00032 1.59427 A21 2.11505 0.00000 0.00000 0.00021 0.00021 2.11526 A22 1.95101 0.00000 0.00000 -0.00015 -0.00015 1.95086 A23 1.97756 0.00001 0.00000 0.00048 0.00048 1.97804 A24 2.16670 0.00000 0.00000 0.00022 0.00022 2.16692 A25 2.11523 0.00001 0.00000 -0.00004 -0.00004 2.11519 A26 1.95108 -0.00001 0.00000 -0.00016 -0.00016 1.95092 A27 1.24633 -0.00004 0.00000 -0.00089 -0.00089 1.24545 A28 1.18660 0.00001 0.00000 -0.00006 -0.00006 1.18654 A29 1.86977 0.00000 0.00000 -0.00051 -0.00051 1.86925 A30 1.98004 0.00003 0.00000 0.00258 0.00258 1.98262 A31 0.91242 0.00000 0.00000 -0.00013 -0.00013 0.91229 A32 1.47447 0.00000 0.00000 -0.00091 -0.00091 1.47356 A33 2.42887 0.00003 0.00000 0.00261 0.00261 2.43148 A34 1.47586 -0.00006 0.00000 -0.00210 -0.00210 1.47376 A35 2.43162 0.00001 0.00000 -0.00048 -0.00049 2.43113 A36 2.24386 0.00001 0.00000 0.00031 0.00030 2.24417 D1 0.00079 -0.00001 0.00000 -0.00127 -0.00127 -0.00048 D2 -2.96191 0.00000 0.00000 -0.00104 -0.00104 -2.96295 D3 2.96326 -0.00001 0.00000 -0.00134 -0.00134 2.96192 D4 0.00056 -0.00001 0.00000 -0.00110 -0.00110 -0.00054 D5 -0.02609 0.00000 0.00000 0.00117 0.00117 -0.02492 D6 3.13244 0.00001 0.00000 0.00138 0.00138 3.13381 D7 -2.98561 0.00001 0.00000 0.00126 0.00126 -2.98435 D8 0.17291 0.00001 0.00000 0.00146 0.00146 0.17438 D9 0.64315 0.00000 0.00000 -0.00004 -0.00004 0.64312 D10 -0.79365 0.00000 0.00000 0.00053 0.00053 -0.79312 D11 -2.86168 0.00001 0.00000 0.00009 0.00009 -2.86159 D12 -2.68380 0.00000 0.00000 -0.00010 -0.00010 -2.68390 D13 2.16258 0.00000 0.00000 0.00047 0.00047 2.16305 D14 0.09456 0.00000 0.00000 0.00002 0.00002 0.09458 D15 0.02507 0.00000 0.00000 0.00050 0.00050 0.02558 D16 -3.13378 0.00000 0.00000 0.00063 0.00063 -3.13316 D17 2.98481 0.00000 0.00000 0.00028 0.00028 2.98509 D18 -0.17404 0.00000 0.00000 0.00040 0.00040 -0.17364 D19 -0.64316 0.00000 0.00000 0.00041 0.00041 -0.64275 D20 2.86131 -0.00001 0.00000 0.00036 0.00036 2.86167 D21 2.68356 0.00001 0.00000 0.00065 0.00065 2.68422 D22 -0.09515 0.00000 0.00000 0.00060 0.00060 -0.09455 D23 -0.02633 0.00000 0.00000 0.00043 0.00043 -0.02590 D24 3.12036 0.00000 0.00000 0.00039 0.00039 3.12075 D25 3.13327 0.00000 0.00000 0.00031 0.00031 3.13357 D26 -0.00323 0.00000 0.00000 0.00026 0.00026 -0.00297 D27 0.00040 0.00000 0.00000 -0.00058 -0.00058 -0.00018 D28 -3.13615 0.00000 0.00000 -0.00077 -0.00077 -3.13691 D29 3.13709 0.00000 0.00000 -0.00054 -0.00054 3.13655 D30 0.00054 0.00000 0.00000 -0.00072 -0.00072 -0.00018 D31 0.02616 0.00000 0.00000 -0.00025 -0.00025 0.02590 D32 -3.13309 0.00000 0.00000 -0.00047 -0.00047 -3.13356 D33 -3.12068 0.00000 0.00000 -0.00006 -0.00006 -3.12074 D34 0.00325 0.00000 0.00000 -0.00027 -0.00027 0.00298 D35 1.34666 0.00003 0.00000 0.00024 0.00024 1.34690 D36 2.68374 -0.00003 0.00000 -0.00196 -0.00196 2.68178 D37 -1.02260 0.00003 0.00000 0.00113 0.00113 -1.02147 D38 -2.75411 0.00003 0.00000 0.00047 0.00047 -2.75364 D39 -1.41703 -0.00003 0.00000 -0.00173 -0.00173 -1.41876 D40 1.15981 0.00002 0.00000 0.00136 0.00136 1.16118 D41 1.51441 -0.00002 0.00000 -0.00003 -0.00003 1.51438 D42 -1.96031 -0.00001 0.00000 0.00004 0.00004 -1.96028 D43 -1.69491 -0.00002 0.00000 -0.00033 -0.00033 -1.69524 D44 -2.10914 0.00000 0.00000 -0.00029 -0.00029 -2.10943 D45 2.65175 -0.00004 0.00000 -0.00076 -0.00076 2.65099 D46 0.06512 0.00004 0.00000 0.00368 0.00367 0.06880 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.007296 0.001800 NO RMS Displacement 0.001390 0.001200 NO Predicted change in Energy=-4.095202D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.529064 -0.467304 -0.011998 2 6 0 -0.465958 0.965443 0.260818 3 6 0 0.699163 1.475161 0.972472 4 6 0 1.711908 0.656611 1.346778 5 6 0 1.649482 -0.764420 1.075791 6 6 0 0.577171 -1.299415 0.443552 7 6 0 -1.693686 -1.021782 -0.486282 8 6 0 -1.571163 1.752153 0.041342 9 1 0 0.728477 2.545464 1.176073 10 1 0 2.593313 1.037107 1.861980 11 1 0 2.487173 -1.380661 1.400758 12 1 0 0.512495 -2.368033 0.239269 13 1 0 -2.360025 -0.531459 -1.189669 14 1 0 -2.265084 1.612527 -0.782118 15 16 0 -2.976169 0.171610 1.106654 16 8 0 -4.281781 0.333560 0.557308 17 8 0 -2.607526 -0.100832 2.454776 18 1 0 -1.859017 -2.092657 -0.455320 19 1 0 -1.645384 2.746923 0.465582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459854 0.000000 3 C 2.500179 1.457316 0.000000 4 C 2.851564 2.453118 1.354910 0.000000 5 C 2.453085 2.851612 2.435057 1.447985 0.000000 6 C 1.457289 2.500218 2.827173 2.435053 1.354915 7 C 1.374313 2.452456 3.753454 4.216063 3.699064 8 C 2.452510 1.374250 2.469435 3.699045 4.216133 9 H 3.474147 2.181933 1.089891 2.136362 3.437098 10 H 3.940087 3.453693 2.137971 1.089534 2.180461 11 H 3.453663 3.940133 3.396487 2.180465 1.089533 12 H 2.181915 3.474176 3.916959 3.437098 2.136371 13 H 2.177944 2.816402 4.249707 4.942238 4.611152 14 H 2.816477 2.177909 3.447349 4.611121 4.942219 15 S 2.765487 2.765280 3.901963 4.719211 4.719507 16 O 3.879223 3.879135 5.126930 6.054084 6.054276 17 O 3.246426 3.246030 3.951604 4.523151 4.523723 18 H 2.146411 3.435905 4.616514 4.853611 4.051922 19 H 3.435914 2.146310 2.714999 4.051830 4.853661 6 7 8 9 10 6 C 0.000000 7 C 2.469507 0.000000 8 C 3.753555 2.826325 0.000000 9 H 3.916960 4.621206 2.684270 0.000000 10 H 3.396483 5.303935 4.600965 2.494639 0.000000 11 H 2.137978 4.601010 5.304020 4.307894 2.463654 12 H 1.089890 2.684409 4.621335 5.006666 4.307897 13 H 3.447360 1.085899 2.711562 4.960145 6.025655 14 H 4.249716 2.711752 1.085867 3.696795 5.561150 15 S 3.902544 2.367782 2.367920 4.400500 5.686716 16 O 5.127276 3.102300 3.102591 5.511630 7.033069 17 O 3.952711 3.214510 3.214385 4.445996 5.356775 18 H 2.715183 1.084005 3.887428 5.555964 5.915112 19 H 4.616610 3.887353 1.084000 2.486081 4.779116 11 12 13 14 15 11 H 0.000000 12 H 2.494657 0.000000 13 H 5.561185 3.696788 0.000000 14 H 6.025617 4.960144 2.184442 0.000000 15 S 5.687192 4.401468 2.479322 2.479787 0.000000 16 O 7.033399 5.512244 2.737395 2.738044 1.425703 17 O 5.357693 4.447831 3.678135 3.678363 1.423923 18 H 4.779260 2.486434 1.796557 3.741668 2.968955 19 H 5.915195 5.556117 3.741437 1.796563 2.968872 16 17 18 19 16 O 0.000000 17 O 2.567530 0.000000 18 H 3.575155 3.605037 0.000000 19 H 3.575377 3.604486 4.931048 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 0.655935 -0.730293 -0.645114 2 6 0 0.655739 0.729561 -0.645762 3 6 0 1.801096 1.413588 -0.059217 4 6 0 2.852319 0.724332 0.446390 5 6 0 2.852674 -0.723654 0.446637 6 6 0 1.801688 -1.413585 -0.058553 7 6 0 -0.485365 -1.413760 -0.990139 8 6 0 -0.485406 1.412564 -0.991965 9 1 0 1.783139 2.503330 -0.059634 10 1 0 3.718855 1.232448 0.868312 11 1 0 3.719532 -1.231206 0.868573 12 1 0 1.784239 -2.503336 -0.058596 13 1 0 -1.177775 -1.093230 -1.762801 14 1 0 -1.177565 1.091211 -1.764464 15 16 0 -1.810381 0.000147 0.370593 16 8 0 -3.125504 -0.000431 -0.179934 17 8 0 -1.421087 0.001296 1.740267 18 1 0 -0.601746 -2.466023 -0.757193 19 1 0 -0.601942 2.465024 -0.760007 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051322 0.7012743 0.6547918 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 337.7212886673 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: "H:\Labs Year 3\Transition States\Exercise 3\chelotropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001469 -0.000011 -0.000208 Ang= 0.17 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) = 0.400177471789E-02 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001963 0.000011668 -0.000003457 2 6 0.000075665 -0.000037549 -0.000002030 3 6 -0.000008570 0.000000117 -0.000008419 4 6 0.000004042 -0.000009041 -0.000000937 5 6 0.000003473 0.000007037 0.000000514 6 6 -0.000006314 0.000001043 0.000002374 7 6 0.000005481 0.000005747 -0.000000255 8 6 -0.000039431 0.000015254 0.000023116 9 1 -0.000000026 0.000000214 0.000000088 10 1 0.000000355 0.000000001 -0.000000167 11 1 -0.000000038 0.000000123 0.000000350 12 1 -0.000001308 -0.000000447 0.000001775 13 1 -0.000002939 -0.000001370 0.000002102 14 1 -0.000012194 -0.000007248 -0.000002789 15 16 -0.000011432 0.000009471 -0.000031769 16 8 -0.000015842 0.000002271 -0.000003022 17 8 0.000006139 -0.000005529 0.000016378 18 1 0.000003347 0.000001431 0.000006249 19 1 -0.000002371 0.000006807 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075665 RMS 0.000014626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060064 RMS 0.000009325 Search for a saddle point. Step number 7 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05997 0.00521 0.00591 0.00707 0.00883 Eigenvalues --- 0.01041 0.01167 0.01546 0.01750 0.01931 Eigenvalues --- 0.02071 0.02135 0.02245 0.02308 0.02697 Eigenvalues --- 0.02801 0.03028 0.03038 0.03143 0.03810 Eigenvalues --- 0.03968 0.06991 0.07720 0.09179 0.10404 Eigenvalues --- 0.10462 0.10928 0.11070 0.11105 0.13655 Eigenvalues --- 0.14687 0.14778 0.16156 0.23339 0.24836 Eigenvalues --- 0.25956 0.26193 0.27137 0.27433 0.27617 Eigenvalues --- 0.27959 0.30735 0.37986 0.38690 0.41889 Eigenvalues --- 0.50351 0.53224 0.63043 0.65378 0.66785 Eigenvalues --- 0.71800 Eigenvectors required to have negative eigenvalues: R14 D19 A27 D9 D21 1 0.45878 0.35584 0.31597 -0.30558 0.28631 R19 D12 D41 D10 A28 1 0.26136 -0.24011 -0.22744 -0.13491 -0.11025 RFO step: Lambda0=6.893981289D-10 Lambda=-8.67390018D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051377 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75873 -0.00002 0.00000 -0.00003 -0.00003 2.75870 R2 2.75388 0.00000 0.00000 0.00003 0.00003 2.75390 R3 2.59707 0.00001 0.00000 -0.00002 -0.00002 2.59705 R4 2.75393 -0.00001 0.00000 -0.00001 -0.00001 2.75392 R5 2.59696 0.00006 0.00000 0.00004 0.00004 2.59700 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 2.73630 -0.00001 0.00000 -0.00001 -0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56042 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05205 0.00001 0.00000 0.00000 0.00000 2.05205 R14 4.47446 0.00001 0.00000 0.00003 0.00003 4.47449 R15 2.04847 0.00000 0.00000 0.00001 0.00001 2.04848 R16 2.05199 0.00002 0.00000 0.00004 0.00004 2.05203 R17 2.04846 0.00001 0.00000 0.00001 0.00001 2.04847 R18 4.68524 -0.00001 0.00000 -0.00022 -0.00022 4.68502 R19 4.68612 -0.00001 0.00000 -0.00099 -0.00099 4.68513 R20 2.69419 0.00002 0.00000 0.00003 0.00003 2.69422 R21 2.69082 0.00002 0.00000 0.00002 0.00002 2.69084 A1 2.05914 0.00000 0.00000 -0.00004 -0.00004 2.05910 A2 2.09104 0.00001 0.00000 0.00011 0.00011 2.09115 A3 2.11857 0.00000 0.00000 -0.00006 -0.00006 2.11851 A4 2.05906 0.00001 0.00000 0.00003 0.00003 2.05909 A5 2.09119 -0.00002 0.00000 -0.00003 -0.00003 2.09117 A6 2.11851 0.00001 0.00000 -0.00002 -0.00002 2.11849 A7 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10478 0.00000 0.00000 -0.00001 -0.00001 2.10476 A11 2.12272 0.00000 0.00000 0.00001 0.00001 2.12273 A12 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 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 2.11903 0.00000 0.00000 0.00002 0.00002 2.11905 A17 2.04453 0.00000 0.00000 -0.00001 -0.00001 2.04452 A18 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11948 A19 2.16683 0.00001 0.00000 0.00004 0.00004 2.16687 A20 1.59427 0.00003 0.00000 0.00034 0.00034 1.59462 A21 2.11526 -0.00001 0.00000 -0.00009 -0.00009 2.11518 A22 1.95086 0.00000 0.00000 0.00006 0.00006 1.95092 A23 1.97804 -0.00001 0.00000 -0.00027 -0.00027 1.97777 A24 2.16692 -0.00001 0.00000 -0.00001 -0.00001 2.16691 A25 2.11519 0.00001 0.00000 0.00002 0.00002 2.11522 A26 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A27 1.24545 0.00002 0.00000 0.00070 0.00070 1.24614 A28 1.18654 -0.00001 0.00000 0.00015 0.00015 1.18669 A29 1.86925 0.00001 0.00000 0.00012 0.00012 1.86937 A30 1.98262 0.00000 0.00000 -0.00013 -0.00013 1.98249 A31 0.91229 0.00000 0.00000 0.00022 0.00022 0.91251 A32 1.47356 0.00000 0.00000 0.00000 0.00000 1.47356 A33 2.43148 0.00000 0.00000 -0.00013 -0.00013 2.43135 A34 1.47376 0.00001 0.00000 -0.00020 -0.00020 1.47356 A35 2.43113 0.00000 0.00000 0.00017 0.00017 2.43130 A36 2.24417 0.00000 0.00000 0.00000 0.00000 2.24417 D1 -0.00048 0.00000 0.00000 0.00035 0.00035 -0.00013 D2 -2.96295 0.00001 0.00000 0.00045 0.00045 -2.96250 D3 2.96192 0.00001 0.00000 0.00037 0.00037 2.96230 D4 -0.00054 0.00001 0.00000 0.00048 0.00048 -0.00006 D5 -0.02492 0.00000 0.00000 -0.00029 -0.00029 -0.02520 D6 3.13381 0.00000 0.00000 -0.00021 -0.00021 3.13361 D7 -2.98435 -0.00001 0.00000 -0.00033 -0.00033 -2.98468 D8 0.17438 0.00000 0.00000 -0.00025 -0.00025 0.17413 D9 0.64312 0.00001 0.00000 0.00003 0.00003 0.64315 D10 -0.79312 0.00000 0.00000 -0.00004 -0.00004 -0.79316 D11 -2.86159 0.00000 0.00000 0.00009 0.00009 -2.86150 D12 -2.68390 0.00001 0.00000 0.00006 0.00006 -2.68384 D13 2.16305 0.00001 0.00000 -0.00001 -0.00001 2.16303 D14 0.09458 0.00000 0.00000 0.00011 0.00011 0.09469 D15 0.02558 0.00000 0.00000 -0.00021 -0.00021 0.02536 D16 -3.13316 0.00000 0.00000 -0.00019 -0.00019 -3.13335 D17 2.98509 -0.00001 0.00000 -0.00032 -0.00032 2.98477 D18 -0.17364 -0.00001 0.00000 -0.00030 -0.00030 -0.17394 D19 -0.64275 -0.00001 0.00000 -0.00004 -0.00004 -0.64279 D20 2.86167 0.00000 0.00000 -0.00007 -0.00007 2.86160 D21 2.68422 0.00000 0.00000 0.00006 0.00006 2.68428 D22 -0.09455 0.00001 0.00000 0.00003 0.00003 -0.09452 D23 -0.02590 0.00000 0.00000 -0.00001 -0.00001 -0.02591 D24 3.12075 0.00000 0.00000 0.00002 0.00002 3.12077 D25 3.13357 0.00000 0.00000 -0.00003 -0.00003 3.13354 D26 -0.00297 0.00000 0.00000 0.00000 0.00000 -0.00297 D27 -0.00018 0.00000 0.00000 0.00009 0.00009 -0.00009 D28 -3.13691 0.00000 0.00000 0.00007 0.00008 -3.13684 D29 3.13655 0.00000 0.00000 0.00006 0.00006 3.13661 D30 -0.00018 0.00000 0.00000 0.00004 0.00004 -0.00014 D31 0.02590 0.00000 0.00000 0.00007 0.00007 0.02597 D32 -3.13356 0.00000 0.00000 -0.00002 -0.00002 -3.13358 D33 -3.12074 0.00000 0.00000 0.00008 0.00008 -3.12066 D34 0.00298 0.00000 0.00000 0.00000 0.00000 0.00298 D35 1.34690 -0.00001 0.00000 -0.00026 -0.00026 1.34665 D36 2.68178 0.00000 0.00000 -0.00049 -0.00049 2.68129 D37 -1.02147 0.00000 0.00000 -0.00050 -0.00050 -1.02196 D38 -2.75364 0.00000 0.00000 -0.00026 -0.00026 -2.75390 D39 -1.41876 0.00000 0.00000 -0.00049 -0.00049 -1.41925 D40 1.16118 0.00000 0.00000 -0.00050 -0.00050 1.16068 D41 1.51438 0.00001 0.00000 0.00000 0.00000 1.51439 D42 -1.96028 0.00000 0.00000 0.00004 0.00004 -1.96024 D43 -1.69524 0.00001 0.00000 0.00047 0.00047 -1.69476 D44 -2.10943 0.00000 0.00000 0.00043 0.00043 -2.10900 D45 2.65099 0.00001 0.00000 0.00028 0.00028 2.65127 D46 0.06880 0.00000 0.00000 0.00040 0.00040 0.06919 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002574 0.001800 NO RMS Displacement 0.000514 0.001200 YES Predicted change in Energy=-4.302476D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.529013 -0.467218 -0.011849 2 6 0 -0.465784 0.965520 0.260907 3 6 0 0.699547 1.475269 0.972185 4 6 0 1.712293 0.656694 1.346434 5 6 0 1.649639 -0.764385 1.075766 6 6 0 0.577165 -1.299374 0.443804 7 6 0 -1.693587 -1.021733 -0.486176 8 6 0 -1.571111 1.752218 0.041849 9 1 0 0.729005 2.545610 1.175569 10 1 0 2.593847 1.037199 1.861375 11 1 0 2.487303 -1.380664 1.400732 12 1 0 0.512333 -2.368028 0.239752 13 1 0 -2.359885 -0.531515 -1.189673 14 1 0 -2.265352 1.612565 -0.781364 15 16 0 -2.976872 0.171376 1.106350 16 8 0 -4.282223 0.333666 0.556443 17 8 0 -2.608888 -0.101571 2.454561 18 1 0 -1.858864 -2.092614 -0.455034 19 1 0 -1.645228 2.746980 0.466134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459840 0.000000 3 C 2.500187 1.457311 0.000000 4 C 2.851589 2.453113 1.354911 0.000000 5 C 2.453107 2.851593 2.435047 1.447983 0.000000 6 C 1.457303 2.500188 2.827155 2.435048 1.354912 7 C 1.374302 2.452511 3.753521 4.216111 3.699060 8 C 2.452498 1.374273 2.469435 3.699034 4.216100 9 H 3.474147 2.181928 1.089891 2.136365 3.437092 10 H 3.940112 3.453690 2.137975 1.089534 2.180462 11 H 3.453683 3.940115 3.396480 2.180463 1.089534 12 H 2.181922 3.474149 3.916943 3.437091 2.136365 13 H 2.177957 2.816543 4.249816 4.942298 4.611152 14 H 2.816474 2.177944 3.447377 4.611168 4.942264 15 S 2.765897 2.766045 3.903100 4.720323 4.720295 16 O 3.879557 3.879663 5.127780 6.054969 6.054948 17 O 3.246961 3.247106 3.953429 4.524988 4.524981 18 H 2.146353 3.435903 4.616515 4.853570 4.051806 19 H 3.435909 2.146347 2.715014 4.051811 4.853605 6 7 8 9 10 6 C 0.000000 7 C 2.469466 0.000000 8 C 3.753514 2.826413 0.000000 9 H 3.916942 4.621286 2.684274 0.000000 10 H 3.396481 5.303987 4.600956 2.494648 0.000000 11 H 2.137977 4.600988 5.303983 4.307893 2.463657 12 H 1.089891 2.684318 4.621291 5.006650 4.307892 13 H 3.447335 1.085898 2.711871 4.960273 6.025713 14 H 4.249744 2.711748 1.085888 3.696800 5.561198 15 S 3.902980 2.367798 2.368204 4.401739 5.687937 16 O 5.127686 3.102451 3.102777 5.512569 7.034070 17 O 3.953329 3.214407 3.214762 4.448025 5.358836 18 H 2.715028 1.084008 3.887470 5.555993 5.915075 19 H 4.616547 3.887471 1.084004 2.486127 4.779100 11 12 13 14 15 11 H 0.000000 12 H 2.494648 0.000000 13 H 5.561158 3.696711 0.000000 14 H 6.025669 4.960175 2.184659 0.000000 15 S 5.687943 4.401604 2.479203 2.479265 0.000000 16 O 7.034076 5.512460 2.737306 2.737349 1.425719 17 O 5.358899 4.447946 3.677947 3.677974 1.423933 18 H 4.779111 2.486193 1.796593 3.741668 2.968756 19 H 5.915127 5.556044 3.741786 1.796581 2.969325 16 17 18 19 16 O 0.000000 17 O 2.567554 0.000000 18 H 3.575275 3.604515 0.000000 19 H 3.575749 3.605098 4.931112 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 0.656092 -0.729804 -0.645293 2 6 0 0.656200 0.730036 -0.645166 3 6 0 1.801837 1.413554 -0.058588 4 6 0 2.852967 0.723843 0.446592 5 6 0 2.852919 -0.724140 0.446336 6 6 0 1.801694 -1.413601 -0.058994 7 6 0 -0.485238 -1.412973 -0.990767 8 6 0 -0.484972 1.413440 -0.990583 9 1 0 1.784156 2.503302 -0.058606 10 1 0 3.719705 1.231576 0.868559 11 1 0 3.719681 -1.232081 0.868004 12 1 0 1.783957 -2.503348 -0.059424 13 1 0 -1.177550 -1.092038 -1.763346 14 1 0 -1.177475 1.092621 -1.763026 15 16 0 -1.810893 -0.000070 0.370413 16 8 0 -3.125766 0.000071 -0.180755 17 8 0 -1.422259 -0.000260 1.740285 18 1 0 -0.601699 -2.465325 -0.758247 19 1 0 -0.601277 2.465786 -0.757982 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053424 0.7010658 0.6545830 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 337.7086441592 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: "H:\Labs Year 3\Transition States\Exercise 3\chelotropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000324 0.000060 0.000041 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) = 0.400174609945E-02 A.U. after 11 cycles NFock= 10 Conv=0.67D-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 -0.000007790 -0.000003551 0.000000352 2 6 -0.000007185 -0.000004138 0.000009635 3 6 0.000001523 -0.000000485 0.000001431 4 6 -0.000000428 0.000001126 0.000000282 5 6 0.000000581 -0.000000624 -0.000002062 6 6 0.000000617 -0.000000005 -0.000000734 7 6 0.000007281 0.000000376 -0.000006354 8 6 -0.000006622 0.000001571 -0.000008027 9 1 0.000000134 0.000000149 -0.000000288 10 1 0.000000830 0.000000246 -0.000001280 11 1 -0.000000444 -0.000000257 0.000001123 12 1 -0.000001521 -0.000000570 0.000002645 13 1 0.000001456 0.000000090 0.000000918 14 1 0.000002344 0.000002488 -0.000001787 15 16 0.000008084 0.000007307 0.000006923 16 8 0.000000636 -0.000001158 -0.000000941 17 8 0.000002374 -0.000001213 -0.000002340 18 1 -0.000000158 0.000000176 -0.000001107 19 1 -0.000001711 -0.000001528 0.000001609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009635 RMS 0.000003438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015551 RMS 0.000003261 Search for a saddle point. Step number 8 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05969 0.00517 0.00620 0.00697 0.00855 Eigenvalues --- 0.01029 0.01158 0.01543 0.01717 0.01929 Eigenvalues --- 0.02107 0.02159 0.02245 0.02304 0.02743 Eigenvalues --- 0.02811 0.03028 0.03038 0.03143 0.03811 Eigenvalues --- 0.03998 0.07147 0.07902 0.09239 0.10405 Eigenvalues --- 0.10701 0.10928 0.11070 0.11105 0.13659 Eigenvalues --- 0.14687 0.14779 0.16158 0.23333 0.24859 Eigenvalues --- 0.25956 0.26193 0.27135 0.27435 0.27625 Eigenvalues --- 0.27959 0.30726 0.37983 0.38681 0.41888 Eigenvalues --- 0.50351 0.53232 0.62929 0.65371 0.66787 Eigenvalues --- 0.71801 Eigenvectors required to have negative eigenvalues: R14 D19 A27 D9 D21 1 0.45743 0.35754 0.30793 -0.30469 0.28499 R19 D12 D41 D10 A28 1 0.27653 -0.23933 -0.22851 -0.13541 -0.11325 RFO step: Lambda0=4.548642921D-10 Lambda=-1.73267042D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015912 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75870 0.00000 0.00000 0.00001 0.00001 2.75870 R2 2.75390 0.00000 0.00000 0.00001 0.00001 2.75391 R3 2.59705 -0.00001 0.00000 -0.00003 -0.00003 2.59703 R4 2.75392 0.00000 0.00000 -0.00001 -0.00001 2.75391 R5 2.59700 0.00000 0.00000 0.00002 0.00002 2.59702 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 2.05205 0.00000 0.00000 -0.00002 -0.00002 2.05203 R14 4.47449 0.00000 0.00000 0.00034 0.00034 4.47483 R15 2.04848 0.00000 0.00000 0.00000 0.00000 2.04847 R16 2.05203 -0.00001 0.00000 0.00000 0.00000 2.05203 R17 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R18 4.68502 0.00001 0.00000 0.00025 0.00025 4.68527 R19 4.68513 0.00000 0.00000 0.00008 0.00008 4.68521 R20 2.69422 0.00000 0.00000 0.00000 0.00000 2.69422 R21 2.69084 0.00000 0.00000 0.00000 0.00000 2.69085 A1 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09115 0.00000 0.00000 0.00000 0.00000 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 2.05909 A5 2.09117 0.00000 0.00000 -0.00001 -0.00001 2.09115 A6 2.11849 0.00000 0.00000 0.00002 0.00002 2.11851 A7 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 A18 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16687 0.00000 0.00000 0.00003 0.00003 2.16690 A20 1.59462 -0.00001 0.00000 -0.00021 -0.00021 1.59440 A21 2.11518 0.00000 0.00000 0.00002 0.00002 2.11520 A22 1.95092 0.00000 0.00000 0.00001 0.00001 1.95093 A23 1.97777 0.00001 0.00000 0.00011 0.00011 1.97788 A24 2.16691 0.00000 0.00000 0.00000 0.00000 2.16692 A25 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A26 1.95092 0.00000 0.00000 -0.00001 -0.00001 1.95090 A27 1.24614 -0.00002 0.00000 -0.00029 -0.00029 1.24585 A28 1.18669 0.00000 0.00000 -0.00004 -0.00004 1.18665 A29 1.86937 0.00000 0.00000 0.00001 0.00001 1.86938 A30 1.98249 0.00000 0.00000 -0.00009 -0.00009 1.98240 A31 0.91251 0.00000 0.00000 -0.00004 -0.00004 0.91247 A32 1.47356 0.00000 0.00000 0.00006 0.00006 1.47363 A33 2.43135 0.00000 0.00000 -0.00012 -0.00012 2.43123 A34 1.47356 0.00000 0.00000 0.00006 0.00006 1.47362 A35 2.43130 0.00000 0.00000 0.00000 0.00000 2.43130 A36 2.24417 0.00000 0.00000 0.00002 0.00002 2.24419 D1 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D2 -2.96250 0.00000 0.00000 0.00007 0.00007 -2.96243 D3 2.96230 0.00000 0.00000 0.00011 0.00011 2.96241 D4 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00002 D5 -0.02520 0.00000 0.00000 -0.00014 -0.00014 -0.02534 D6 3.13361 0.00000 0.00000 -0.00019 -0.00019 3.13341 D7 -2.98468 0.00000 0.00000 -0.00012 -0.00012 -2.98479 D8 0.17413 0.00000 0.00000 -0.00017 -0.00017 0.17396 D9 0.64315 0.00000 0.00000 -0.00020 -0.00020 0.64295 D10 -0.79316 0.00000 0.00000 -0.00002 -0.00002 -0.79318 D11 -2.86150 0.00000 0.00000 -0.00001 -0.00001 -2.86151 D12 -2.68384 0.00000 0.00000 -0.00022 -0.00022 -2.68407 D13 2.16303 0.00000 0.00000 -0.00005 -0.00005 2.16299 D14 0.09469 0.00000 0.00000 -0.00003 -0.00003 0.09466 D15 0.02536 0.00000 0.00000 -0.00002 -0.00002 0.02534 D16 -3.13335 0.00000 0.00000 -0.00007 -0.00007 -3.13342 D17 2.98477 0.00000 0.00000 0.00004 0.00004 2.98481 D18 -0.17394 0.00000 0.00000 -0.00001 -0.00001 -0.17395 D19 -0.64279 0.00000 0.00000 -0.00015 -0.00015 -0.64294 D20 2.86160 0.00000 0.00000 -0.00009 -0.00009 2.86151 D21 2.68428 0.00000 0.00000 -0.00022 -0.00022 2.68407 D22 -0.09452 0.00000 0.00000 -0.00015 -0.00015 -0.09467 D23 -0.02591 0.00000 0.00000 -0.00009 -0.00009 -0.02600 D24 3.12077 0.00000 0.00000 -0.00009 -0.00009 3.12068 D25 3.13354 0.00000 0.00000 -0.00004 -0.00004 3.13350 D26 -0.00297 0.00000 0.00000 -0.00004 -0.00004 -0.00301 D27 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D28 -3.13684 0.00000 0.00000 0.00014 0.00014 -3.13670 D29 3.13661 0.00000 0.00000 0.00009 0.00009 3.13670 D30 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D31 0.02597 0.00000 0.00000 0.00003 0.00003 0.02600 D32 -3.13358 0.00000 0.00000 0.00008 0.00008 -3.13349 D33 -3.12066 0.00000 0.00000 -0.00002 -0.00002 -3.12068 D34 0.00298 0.00000 0.00000 0.00004 0.00004 0.00302 D35 1.34665 0.00001 0.00000 0.00013 0.00013 1.34678 D36 2.68129 0.00001 0.00000 0.00018 0.00018 2.68147 D37 -1.02196 0.00000 0.00000 0.00012 0.00012 -1.02184 D38 -2.75390 0.00000 0.00000 0.00007 0.00007 -2.75382 D39 -1.41925 0.00000 0.00000 0.00012 0.00012 -1.41913 D40 1.16068 0.00000 0.00000 0.00007 0.00007 1.16074 D41 1.51439 0.00000 0.00000 0.00015 0.00015 1.51453 D42 -1.96024 0.00000 0.00000 0.00009 0.00009 -1.96015 D43 -1.69476 -0.00001 0.00000 -0.00012 -0.00012 -1.69489 D44 -2.10900 0.00000 0.00000 -0.00008 -0.00008 -2.10908 D45 2.65127 0.00000 0.00000 -0.00012 -0.00012 2.65116 D46 0.06919 0.00000 0.00000 -0.00030 -0.00030 0.06889 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000865 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy=-8.435916D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3678 -DE/DX = 0.0 ! ! R15 R(7,18) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,19) 1.084 -DE/DX = 0.0 ! ! R18 R(13,15) 2.4792 -DE/DX = 0.0 ! ! R19 R(14,15) 2.4793 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R21 R(15,17) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9777 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.814 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3815 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9771 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.815 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3804 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4124 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1425 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5941 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5941 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7818 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6236 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4124 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1426 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4374 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1528 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3648 -DE/DX = 0.0 ! ! A21 A(1,7,18) 121.1907 -DE/DX = 0.0 ! ! A22 A(13,7,18) 111.7793 -DE/DX = 0.0 ! ! A23 A(15,7,18) 113.3178 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.155 -DE/DX = 0.0 ! ! A25 A(2,8,19) 121.193 -DE/DX = 0.0 ! ! A26 A(14,8,19) 111.7792 -DE/DX = 0.0 ! ! A27 A(8,14,15) 71.3988 -DE/DX = 0.0 ! ! A28 A(7,15,14) 67.9923 -DE/DX = 0.0 ! ! A29 A(7,15,16) 107.1071 -DE/DX = 0.0 ! ! A30 A(7,15,17) 113.5882 -DE/DX = 0.0 ! ! A31 A(13,15,14) 52.2833 -DE/DX = 0.0 ! ! A32 A(13,15,16) 84.429 -DE/DX = 0.0 ! ! A33 A(13,15,17) 139.3062 -DE/DX = 0.0 ! ! A34 A(14,15,16) 84.4286 -DE/DX = 0.0 ! ! A35 A(14,15,17) 139.3032 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5812 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0077 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7385 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7271 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0036 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4439 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5424 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0095 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9769 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.85 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4445 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -163.9519 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7729 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9327 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 5.4253 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4532 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5277 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0148 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9661 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8289 -DE/DX = 0.0 ! ! D20 D(1,2,8,19) 163.9574 -DE/DX = 0.0 ! ! D21 D(3,2,8,14) 153.7981 -DE/DX = 0.0 ! ! D22 D(3,2,8,19) -5.4157 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -1.4843 -DE/DX = 0.0 ! ! D24 D(2,3,4,10) 178.8069 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) 179.5387 -DE/DX = 0.0 ! ! D26 D(9,3,4,10) -0.17 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -0.0053 -DE/DX = 0.0 ! ! D28 D(3,4,5,11) -179.7275 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) 179.7144 -DE/DX = 0.0 ! ! D30 D(10,4,5,11) -0.0078 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.488 -DE/DX = 0.0 ! ! D32 D(4,5,6,12) -179.5407 -DE/DX = 0.0 ! ! D33 D(11,5,6,1) -178.8006 -DE/DX = 0.0 ! ! D34 D(11,5,6,12) 0.1707 -DE/DX = 0.0 ! ! D35 D(1,7,15,14) 77.1571 -DE/DX = 0.0 ! ! D36 D(1,7,15,16) 153.6267 -DE/DX = 0.0 ! ! D37 D(1,7,15,17) -58.5543 -DE/DX = 0.0 ! ! D38 D(18,7,15,14) -157.7867 -DE/DX = 0.0 ! ! D39 D(18,7,15,16) -81.3172 -DE/DX = 0.0 ! ! D40 D(18,7,15,17) 66.5019 -DE/DX = 0.0 ! ! D41 D(2,8,14,15) 86.768 -DE/DX = 0.0 ! ! D42 D(19,8,14,15) -112.3134 -DE/DX = 0.0 ! ! D43 D(8,14,15,7) -97.1029 -DE/DX = 0.0 ! ! D44 D(8,14,15,13) -120.8368 -DE/DX = 0.0 ! ! D45 D(8,14,15,16) 151.9068 -DE/DX = 0.0 ! ! D46 D(8,14,15,17) 3.9646 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.529013 -0.467218 -0.011849 2 6 0 -0.465784 0.965520 0.260907 3 6 0 0.699547 1.475269 0.972185 4 6 0 1.712293 0.656694 1.346434 5 6 0 1.649639 -0.764385 1.075766 6 6 0 0.577165 -1.299374 0.443804 7 6 0 -1.693587 -1.021733 -0.486176 8 6 0 -1.571111 1.752218 0.041849 9 1 0 0.729005 2.545610 1.175569 10 1 0 2.593847 1.037199 1.861375 11 1 0 2.487303 -1.380664 1.400732 12 1 0 0.512333 -2.368028 0.239752 13 1 0 -2.359885 -0.531515 -1.189673 14 1 0 -2.265352 1.612565 -0.781364 15 16 0 -2.976872 0.171376 1.106350 16 8 0 -4.282223 0.333666 0.556443 17 8 0 -2.608888 -0.101571 2.454561 18 1 0 -1.858864 -2.092614 -0.455034 19 1 0 -1.645228 2.746980 0.466134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459840 0.000000 3 C 2.500187 1.457311 0.000000 4 C 2.851589 2.453113 1.354911 0.000000 5 C 2.453107 2.851593 2.435047 1.447983 0.000000 6 C 1.457303 2.500188 2.827155 2.435048 1.354912 7 C 1.374302 2.452511 3.753521 4.216111 3.699060 8 C 2.452498 1.374273 2.469435 3.699034 4.216100 9 H 3.474147 2.181928 1.089891 2.136365 3.437092 10 H 3.940112 3.453690 2.137975 1.089534 2.180462 11 H 3.453683 3.940115 3.396480 2.180463 1.089534 12 H 2.181922 3.474149 3.916943 3.437091 2.136365 13 H 2.177957 2.816543 4.249816 4.942298 4.611152 14 H 2.816474 2.177944 3.447377 4.611168 4.942264 15 S 2.765897 2.766045 3.903100 4.720323 4.720295 16 O 3.879557 3.879663 5.127780 6.054969 6.054948 17 O 3.246961 3.247106 3.953429 4.524988 4.524981 18 H 2.146353 3.435903 4.616515 4.853570 4.051806 19 H 3.435909 2.146347 2.715014 4.051811 4.853605 6 7 8 9 10 6 C 0.000000 7 C 2.469466 0.000000 8 C 3.753514 2.826413 0.000000 9 H 3.916942 4.621286 2.684274 0.000000 10 H 3.396481 5.303987 4.600956 2.494648 0.000000 11 H 2.137977 4.600988 5.303983 4.307893 2.463657 12 H 1.089891 2.684318 4.621291 5.006650 4.307892 13 H 3.447335 1.085898 2.711871 4.960273 6.025713 14 H 4.249744 2.711748 1.085888 3.696800 5.561198 15 S 3.902980 2.367798 2.368204 4.401739 5.687937 16 O 5.127686 3.102451 3.102777 5.512569 7.034070 17 O 3.953329 3.214407 3.214762 4.448025 5.358836 18 H 2.715028 1.084008 3.887470 5.555993 5.915075 19 H 4.616547 3.887471 1.084004 2.486127 4.779100 11 12 13 14 15 11 H 0.000000 12 H 2.494648 0.000000 13 H 5.561158 3.696711 0.000000 14 H 6.025669 4.960175 2.184659 0.000000 15 S 5.687943 4.401604 2.479203 2.479265 0.000000 16 O 7.034076 5.512460 2.737306 2.737349 1.425719 17 O 5.358899 4.447946 3.677947 3.677974 1.423933 18 H 4.779111 2.486193 1.796593 3.741668 2.968756 19 H 5.915127 5.556044 3.741786 1.796581 2.969325 16 17 18 19 16 O 0.000000 17 O 2.567554 0.000000 18 H 3.575275 3.604515 0.000000 19 H 3.575749 3.605098 4.931112 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 0.656092 -0.729804 -0.645293 2 6 0 0.656200 0.730036 -0.645166 3 6 0 1.801837 1.413554 -0.058588 4 6 0 2.852967 0.723843 0.446592 5 6 0 2.852919 -0.724140 0.446336 6 6 0 1.801694 -1.413601 -0.058994 7 6 0 -0.485238 -1.412973 -0.990767 8 6 0 -0.484972 1.413440 -0.990583 9 1 0 1.784156 2.503302 -0.058606 10 1 0 3.719705 1.231576 0.868559 11 1 0 3.719681 -1.232081 0.868004 12 1 0 1.783957 -2.503348 -0.059424 13 1 0 -1.177550 -1.092038 -1.763346 14 1 0 -1.177475 1.092621 -1.763026 15 16 0 -1.810893 -0.000070 0.370413 16 8 0 -3.125766 0.000071 -0.180755 17 8 0 -1.422259 -0.000260 1.740285 18 1 0 -0.601699 -2.465325 -0.758247 19 1 0 -0.601277 2.465786 -0.757982 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053424 0.7010658 0.6545830 ********************************************************************** 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 -- -1.17910 -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 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52193 -0.51226 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04675 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30122 0.30211 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06065 0.41303 -0.05951 -0.25027 0.30072 2 1PX -0.02543 0.02947 -0.00345 0.18556 0.00026 3 1PY 0.01003 0.06034 -0.00580 -0.02709 -0.20439 4 1PZ 0.00349 0.03335 0.00417 0.06582 0.01896 5 2 C 1S 0.06064 0.41304 -0.05952 -0.25028 -0.30073 6 1PX -0.02542 0.02945 -0.00344 0.18556 -0.00028 7 1PY -0.01003 -0.06035 0.00580 0.02705 -0.20439 8 1PZ 0.00349 0.03335 0.00417 0.06583 -0.01901 9 3 C 1S 0.01805 0.32675 -0.04893 0.17463 -0.38235 10 1PX -0.00965 -0.01727 -0.00022 0.15219 0.03734 11 1PY -0.00712 -0.11650 0.01661 -0.06356 0.00331 12 1PZ -0.00276 -0.00816 0.00171 0.06942 0.01755 13 4 C 1S 0.00847 0.29620 -0.04774 0.38777 -0.17280 14 1PX -0.00569 -0.09897 0.01414 -0.03797 0.07632 15 1PY -0.00161 -0.04476 0.00722 -0.06443 -0.11992 16 1PZ -0.00227 -0.04784 0.00737 -0.01982 0.03665 17 5 C 1S 0.00847 0.29620 -0.04774 0.38777 0.17281 18 1PX -0.00569 -0.09897 0.01414 -0.03796 -0.07633 19 1PY 0.00161 0.04479 -0.00722 0.06444 -0.11990 20 1PZ -0.00227 -0.04782 0.00737 -0.01979 -0.03669 21 6 C 1S 0.01805 0.32675 -0.04892 0.17463 0.38235 22 1PX -0.00965 -0.01726 -0.00023 0.15220 -0.03733 23 1PY 0.00712 0.11651 -0.01661 0.06353 0.00332 24 1PZ -0.00276 -0.00812 0.00171 0.06943 -0.01754 25 7 C 1S 0.06750 0.19936 -0.05038 -0.31641 0.30271 26 1PX -0.00851 0.08853 0.00024 -0.05478 0.09978 27 1PY 0.02723 0.06518 -0.01342 -0.07967 -0.00185 28 1PZ 0.01849 0.02933 0.00669 -0.00869 0.03426 29 8 C 1S 0.06747 0.19936 -0.05038 -0.31640 -0.30271 30 1PX -0.00850 0.08852 0.00023 -0.05477 -0.09979 31 1PY -0.02723 -0.06520 0.01342 0.07969 -0.00183 32 1PZ 0.01847 0.02933 0.00668 -0.00868 -0.03427 33 9 H 1S 0.00608 0.09961 -0.01536 0.04584 -0.17474 34 10 H 1S 0.00150 0.08382 -0.01415 0.14412 -0.06974 35 11 H 1S 0.00150 0.08382 -0.01415 0.14412 0.06974 36 12 H 1S 0.00608 0.09961 -0.01536 0.04585 0.17474 37 13 H 1S 0.03844 0.06965 -0.03630 -0.14306 0.09385 38 14 H 1S 0.03844 0.06965 -0.03630 -0.14305 -0.09383 39 15 S 1S 0.63389 -0.02776 -0.00743 -0.02251 0.00001 40 1PX -0.15146 0.12069 0.30229 -0.09628 0.00002 41 1PY -0.00002 -0.00001 -0.00006 0.00001 -0.04853 42 1PZ 0.14318 0.00134 0.36671 0.07494 -0.00003 43 1D 0 0.04156 0.00556 0.07700 0.00422 0.00000 44 1D+1 0.07305 -0.01519 -0.00934 0.01605 0.00000 45 1D-1 -0.00002 0.00000 -0.00001 0.00000 0.00366 46 1D+2 0.05202 -0.01258 -0.04377 0.00717 0.00000 47 1D-2 -0.00002 0.00000 0.00001 0.00000 -0.00448 48 16 O 1S 0.42851 -0.15821 -0.57019 0.08785 -0.00001 49 1PX 0.22781 -0.04858 -0.17944 0.00867 0.00000 50 1PY -0.00003 0.00001 0.00002 0.00000 -0.01147 51 1PZ 0.12379 -0.03186 -0.04361 0.03046 -0.00001 52 17 O 1S 0.44563 0.02128 0.58786 0.06684 -0.00002 53 1PX -0.09689 0.01912 -0.02870 -0.02636 0.00001 54 1PY 0.00003 0.00000 0.00002 0.00000 -0.01147 55 1PZ -0.24614 -0.00872 -0.18224 -0.00623 0.00000 56 18 H 1S 0.02309 0.06507 -0.01685 -0.10629 0.14077 57 19 H 1S 0.02307 0.06507 -0.01685 -0.10629 -0.14077 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S 0.13117 -0.19808 -0.20641 -0.21136 -0.02931 2 1PX -0.15860 -0.21370 0.04182 -0.13352 0.03373 3 1PY -0.08665 -0.07069 -0.31043 0.12612 0.04743 4 1PZ -0.05864 -0.08259 0.03361 -0.06264 0.05935 5 2 C 1S -0.13122 -0.19803 -0.20639 0.21131 -0.02976 6 1PX 0.15856 -0.21371 0.04186 0.13363 0.03341 7 1PY -0.08668 0.07077 0.31043 0.12596 -0.04770 8 1PZ 0.05864 -0.08260 0.03368 0.06283 0.05918 9 3 C 1S 0.28200 -0.18683 0.29078 0.12662 0.03948 10 1PX 0.16704 0.14965 0.01807 -0.26164 0.01115 11 1PY -0.01300 0.01752 0.19786 0.01174 -0.01231 12 1PZ 0.07695 0.07985 0.01356 -0.13104 0.01570 13 4 C 1S 0.28039 0.29486 -0.10221 -0.24448 -0.03357 14 1PX -0.06406 0.15313 -0.10912 -0.06763 -0.05669 15 1PY 0.18573 -0.11620 0.20263 -0.15081 0.03141 16 1PZ -0.03181 0.07637 -0.05053 -0.03391 -0.02278 17 5 C 1S -0.28034 0.29491 -0.10219 0.24440 -0.03411 18 1PX 0.06409 0.15314 -0.10914 0.06750 -0.05685 19 1PY 0.18573 0.11613 -0.20261 -0.15088 -0.03107 20 1PZ 0.03188 0.07640 -0.05059 0.03379 -0.02286 21 6 C 1S -0.28201 -0.18680 0.29078 -0.12654 0.03977 22 1PX -0.16702 0.14970 0.01808 0.26166 0.01058 23 1PY -0.01297 -0.01756 -0.19787 0.01172 0.01228 24 1PZ -0.07692 0.07986 0.01351 0.13106 0.01541 25 7 C 1S 0.35980 0.28076 0.16837 0.24328 -0.08863 26 1PX 0.03076 -0.10642 -0.06146 -0.20064 -0.06974 27 1PY -0.00316 -0.01003 -0.17412 -0.06873 0.05509 28 1PZ 0.00222 -0.04933 -0.01183 -0.08755 0.04793 29 8 C 1S -0.35977 0.28081 0.16836 -0.24351 -0.08804 30 1PX -0.03079 -0.10640 -0.06142 0.20049 -0.07016 31 1PY -0.00314 0.01005 0.17413 -0.06890 -0.05491 32 1PZ -0.00223 -0.04933 -0.01179 0.08767 0.04768 33 9 H 1S 0.11675 -0.07305 0.24978 0.06685 0.00914 34 10 H 1S 0.13798 0.18814 -0.05356 -0.19405 -0.03977 35 11 H 1S -0.13796 0.18817 -0.05354 0.19396 -0.04021 36 12 H 1S -0.11676 -0.07304 0.24978 -0.06684 0.00930 37 13 H 1S 0.14830 0.19271 0.08305 0.20659 -0.02113 38 14 H 1S -0.14827 0.19274 0.08303 -0.20668 -0.02062 39 15 S 1S 0.00003 0.09481 0.00701 0.00057 0.50447 40 1PX 0.00003 0.08010 -0.00407 0.00009 0.06771 41 1PY -0.06997 -0.00001 -0.00002 -0.09164 0.00010 42 1PZ -0.00004 -0.07203 -0.00410 -0.00010 -0.05750 43 1D 0 0.00000 0.00158 0.00217 -0.00001 -0.00670 44 1D+1 -0.00001 -0.01224 -0.00062 -0.00001 -0.00939 45 1D-1 0.00591 0.00000 0.00000 0.00686 0.00000 46 1D+2 0.00000 -0.01093 -0.00657 -0.00001 -0.00919 47 1D-2 -0.00545 0.00000 0.00000 -0.00141 0.00000 48 16 O 1S -0.00004 -0.12087 -0.02816 -0.00056 -0.49636 49 1PX 0.00000 0.02793 0.00615 0.00030 0.26850 50 1PY -0.02048 0.00000 -0.00001 -0.04507 0.00002 51 1PZ -0.00001 -0.02671 -0.00337 0.00008 0.09327 52 17 O 1S -0.00003 -0.06140 0.00520 -0.00056 -0.49783 53 1PX 0.00001 0.01719 -0.00461 -0.00006 -0.05769 54 1PY -0.01825 0.00000 -0.00001 -0.03525 0.00008 55 1PZ -0.00001 -0.02297 0.00204 -0.00031 -0.28198 56 18 H 1S 0.16443 0.13488 0.18089 0.15841 -0.06290 57 19 H 1S -0.16441 0.13490 0.18089 -0.15857 -0.06252 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 1 1 C 1S 0.09119 -0.03618 0.20624 -0.06027 -0.03543 2 1PX -0.15952 -0.11665 -0.15310 -0.21487 -0.01725 3 1PY -0.08585 0.24199 -0.08106 -0.06329 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0.00000 0.00000 0.82430 39 15 S 1S 0.00000 0.00000 0.00000 1.80176 40 1PX 0.00000 0.00000 0.00000 0.00000 0.81613 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.75528 42 1PZ 0.00000 0.80749 43 1D 0 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29 8 C 1S 1.13337 30 1PX 1.05872 31 1PY 1.13171 32 1PZ 1.08884 33 9 H 1S 0.84451 34 10 H 1S 0.84977 35 11 H 1S 0.84977 36 12 H 1S 0.84451 37 13 H 1S 0.82429 38 14 H 1S 0.82430 39 15 S 1S 1.80176 40 1PX 0.81613 41 1PY 0.75528 42 1PZ 0.80749 43 1D 0 0.10739 44 1D+1 0.20228 45 1D-1 0.05507 46 1D+2 0.06767 47 1D-2 0.04649 48 16 O 1S 1.87419 49 1PX 1.51521 50 1PY 1.64442 51 1PZ 1.63906 52 17 O 1S 1.87481 53 1PX 1.66817 54 1PY 1.63618 55 1PZ 1.46476 56 18 H 1S 0.83412 57 19 H 1S 0.83411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948806 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948773 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172174 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125514 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125515 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172170 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 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0.000000 7 C 4.412656 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412645 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844513 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849772 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 0.844515 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 0.824288 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824298 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659556 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672889 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643913 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834115 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 0.834115 Mulliken charges: 1 1 C 0.051194 2 C 0.051227 3 C -0.172174 4 C -0.125514 5 C -0.125515 6 C -0.172170 7 C -0.412656 8 C -0.412645 9 H 0.155487 10 H 0.150228 11 H 0.150227 12 H 0.155485 13 H 0.175712 14 H 0.175702 15 S 1.340444 16 O -0.672889 17 O -0.643913 18 H 0.165885 19 H 0.165885 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051194 2 C 0.051227 3 C -0.016687 4 C 0.024713 5 C 0.024712 6 C -0.016684 7 C -0.071059 8 C -0.071059 15 S 1.340444 16 O -0.672889 17 O -0.643913 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2230 Y= 0.0000 Z= -1.9525 Tot= 3.7683 N-N= 3.377086441592D+02 E-N=-6.035162082271D+02 KE=-3.434118028508D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179096 -0.911274 2 O -1.109518 -1.101036 3 O -1.091790 -0.871252 4 O -1.031672 -1.024891 5 O -0.997330 -1.002862 6 O -0.910144 -0.910249 7 O -0.858973 -0.859474 8 O -0.782181 -0.777058 9 O -0.736734 -0.735603 10 O -0.731253 -0.607865 11 O -0.640869 -0.624413 12 O -0.619889 -0.575836 13 O -0.601199 -0.606863 14 O -0.554954 -0.472070 15 O -0.552545 -0.403023 16 O -0.541596 -0.426798 17 O -0.537173 -0.519977 18 O -0.532719 -0.426753 19 O -0.521926 -0.533829 20 O -0.512257 -0.481298 21 O -0.481913 -0.442144 22 O -0.466792 -0.448289 23 O -0.443621 -0.438846 24 O -0.435143 -0.269250 25 O -0.431659 -0.268669 26 O -0.415218 -0.381819 27 O -0.398900 -0.404877 28 O -0.329464 -0.303743 29 O -0.329418 -0.340529 30 V -0.054841 -0.293506 31 V -0.015588 -0.176838 32 V 0.016248 -0.263520 33 V 0.027783 -0.230581 34 V 0.046745 -0.097465 35 V 0.082052 -0.238585 36 V 0.102036 -0.037338 37 V 0.130769 -0.214233 38 V 0.134064 -0.206933 39 V 0.148558 -0.229270 40 V 0.159654 -0.195997 41 V 0.169937 -0.217924 42 V 0.175800 -0.197584 43 V 0.183565 -0.207580 44 V 0.196616 -0.235350 45 V 0.197516 -0.222737 46 V 0.201912 -0.240601 47 V 0.204240 -0.244153 48 V 0.208172 -0.268417 49 V 0.213878 -0.230409 50 V 0.215100 -0.230319 51 V 0.215316 -0.232410 52 V 0.220596 -0.224940 53 V 0.289529 -0.077377 54 V 0.292935 -0.123731 55 V 0.301222 -0.085605 56 V 0.302106 -0.106762 57 V 0.337417 -0.036231 Total kinetic energy from orbitals=-3.434118028508D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RPM6|ZDO|C8H8O2S1|NW1315|21-Mar-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.5290125765 ,-0.4672176606,-0.0118486106|C,-0.4657839505,0.96552049,0.2609071438|C ,0.6995465128,1.4752689837,0.9721849517|C,1.7122930055,0.6566941968,1. 3464344176|C,1.6496387378,-0.7643852839,1.0757657392|C,0.577165254,-1. 2993735593,0.4438036739|C,-1.6935867146,-1.0217327056,-0.4861761932|C, -1.5711108395,1.7522175623,0.0418490172|H,0.7290048544,2.5456103533,1. 1755687677|H,2.5938468176,1.0371986716,1.8613746789|H,2.487302776,-1.3 806640242,1.4007318658|H,0.5123329577,-2.3680283802,0.239752187|H,-2.3 598849505,-0.5315152709,-1.189672657|H,-2.2653519831,1.6125652746,-0.7 813637784|S,-2.9768722884,0.1713756033,1.1063500933|O,-4.2822229839,0. 3336661787,0.5564434654|O,-2.6088881748,-0.1015713548,2.4545610543|H,- 1.8588638597,-2.092614111,-0.4550337212|H,-1.6452277042,2.7469800761,0 .4661341247||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=6.75 0e-009|RMSF=3.438e-006|Dipole=1.2780401,0.0857258,-0.7464628|PG=C01 [X (C8H8O2S1)]||@ BE LIKE A POSTAGE STAMP. STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 21 10:35:02 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: "H:\Labs Year 3\Transition States\Exercise 3\chelotropic TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5290125765,-0.4672176606,-0.0118486106 C,0,-0.4657839505,0.96552049,0.2609071438 C,0,0.6995465128,1.4752689837,0.9721849517 C,0,1.7122930055,0.6566941968,1.3464344176 C,0,1.6496387378,-0.7643852839,1.0757657392 C,0,0.577165254,-1.2993735593,0.4438036739 C,0,-1.6935867146,-1.0217327056,-0.4861761932 C,0,-1.5711108395,1.7522175623,0.0418490172 H,0,0.7290048544,2.5456103533,1.1755687677 H,0,2.5938468176,1.0371986716,1.8613746789 H,0,2.487302776,-1.3806640242,1.4007318658 H,0,0.5123329577,-2.3680283802,0.239752187 H,0,-2.3598849505,-0.5315152709,-1.189672657 H,0,-2.2653519831,1.6125652746,-0.7813637784 S,0,-2.9768722884,0.1713756033,1.1063500933 O,0,-4.2822229839,0.3336661787,0.5564434654 O,0,-2.6088881748,-0.1015713548,2.4545610543 H,0,-1.8588638597,-2.092614111,-0.4550337212 H,0,-1.6452277042,2.7469800761,0.4661341247 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3678 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.084 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,19) 1.084 calculate D2E/DX2 analytically ! ! R18 R(13,15) 2.4792 calculate D2E/DX2 analytically ! ! R19 R(14,15) 2.4793 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.4257 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9777 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.814 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3815 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9771 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.815 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3804 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4124 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1425 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4376 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5941 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6235 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7817 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5941 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7818 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6236 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4124 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1426 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4374 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.1528 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3648 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 121.1907 calculate D2E/DX2 analytically ! ! A22 A(13,7,18) 111.7793 calculate D2E/DX2 analytically ! ! A23 A(15,7,18) 113.3178 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 124.155 calculate D2E/DX2 analytically ! ! A25 A(2,8,19) 121.193 calculate D2E/DX2 analytically ! ! A26 A(14,8,19) 111.7792 calculate D2E/DX2 analytically ! ! A27 A(8,14,15) 71.3988 calculate D2E/DX2 analytically ! ! A28 A(7,15,14) 67.9923 calculate D2E/DX2 analytically ! ! A29 A(7,15,16) 107.1071 calculate D2E/DX2 analytically ! ! A30 A(7,15,17) 113.5882 calculate D2E/DX2 analytically ! ! A31 A(13,15,14) 52.2833 calculate D2E/DX2 analytically ! ! A32 A(13,15,16) 84.429 calculate D2E/DX2 analytically ! ! A33 A(13,15,17) 139.3062 calculate D2E/DX2 analytically ! ! A34 A(14,15,16) 84.4286 calculate D2E/DX2 analytically ! ! A35 A(14,15,17) 139.3032 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 128.5812 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0077 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7385 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7271 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0036 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4439 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5424 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0095 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9769 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.85 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -45.4445 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -163.9519 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.7729 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.9327 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 5.4253 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4532 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5277 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0148 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9661 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8289 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,19) 163.9574 calculate D2E/DX2 analytically ! ! D21 D(3,2,8,14) 153.7981 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,19) -5.4157 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -1.4843 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,10) 178.8069 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,5) 179.5387 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,10) -0.17 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -0.0053 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,11) -179.7275 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,6) 179.7144 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,11) -0.0078 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.488 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,12) -179.5407 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,1) -178.8006 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,12) 0.1707 calculate D2E/DX2 analytically ! ! D35 D(1,7,15,14) 77.1571 calculate D2E/DX2 analytically ! ! D36 D(1,7,15,16) 153.6267 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,17) -58.5543 calculate D2E/DX2 analytically ! ! D38 D(18,7,15,14) -157.7867 calculate D2E/DX2 analytically ! ! D39 D(18,7,15,16) -81.3172 calculate D2E/DX2 analytically ! ! D40 D(18,7,15,17) 66.5019 calculate D2E/DX2 analytically ! ! D41 D(2,8,14,15) 86.768 calculate D2E/DX2 analytically ! ! D42 D(19,8,14,15) -112.3134 calculate D2E/DX2 analytically ! ! D43 D(8,14,15,7) -97.1029 calculate D2E/DX2 analytically ! ! D44 D(8,14,15,13) -120.8368 calculate D2E/DX2 analytically ! ! D45 D(8,14,15,16) 151.9068 calculate D2E/DX2 analytically ! ! D46 D(8,14,15,17) 3.9646 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 -0.529013 -0.467218 -0.011849 2 6 0 -0.465784 0.965520 0.260907 3 6 0 0.699547 1.475269 0.972185 4 6 0 1.712293 0.656694 1.346434 5 6 0 1.649639 -0.764385 1.075766 6 6 0 0.577165 -1.299374 0.443804 7 6 0 -1.693587 -1.021733 -0.486176 8 6 0 -1.571111 1.752218 0.041849 9 1 0 0.729005 2.545610 1.175569 10 1 0 2.593847 1.037199 1.861375 11 1 0 2.487303 -1.380664 1.400732 12 1 0 0.512333 -2.368028 0.239752 13 1 0 -2.359885 -0.531515 -1.189673 14 1 0 -2.265352 1.612565 -0.781364 15 16 0 -2.976872 0.171376 1.106350 16 8 0 -4.282223 0.333666 0.556443 17 8 0 -2.608888 -0.101571 2.454561 18 1 0 -1.858864 -2.092614 -0.455034 19 1 0 -1.645228 2.746980 0.466134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459840 0.000000 3 C 2.500187 1.457311 0.000000 4 C 2.851589 2.453113 1.354911 0.000000 5 C 2.453107 2.851593 2.435047 1.447983 0.000000 6 C 1.457303 2.500188 2.827155 2.435048 1.354912 7 C 1.374302 2.452511 3.753521 4.216111 3.699060 8 C 2.452498 1.374273 2.469435 3.699034 4.216100 9 H 3.474147 2.181928 1.089891 2.136365 3.437092 10 H 3.940112 3.453690 2.137975 1.089534 2.180462 11 H 3.453683 3.940115 3.396480 2.180463 1.089534 12 H 2.181922 3.474149 3.916943 3.437091 2.136365 13 H 2.177957 2.816543 4.249816 4.942298 4.611152 14 H 2.816474 2.177944 3.447377 4.611168 4.942264 15 S 2.765897 2.766045 3.903100 4.720323 4.720295 16 O 3.879557 3.879663 5.127780 6.054969 6.054948 17 O 3.246961 3.247106 3.953429 4.524988 4.524981 18 H 2.146353 3.435903 4.616515 4.853570 4.051806 19 H 3.435909 2.146347 2.715014 4.051811 4.853605 6 7 8 9 10 6 C 0.000000 7 C 2.469466 0.000000 8 C 3.753514 2.826413 0.000000 9 H 3.916942 4.621286 2.684274 0.000000 10 H 3.396481 5.303987 4.600956 2.494648 0.000000 11 H 2.137977 4.600988 5.303983 4.307893 2.463657 12 H 1.089891 2.684318 4.621291 5.006650 4.307892 13 H 3.447335 1.085898 2.711871 4.960273 6.025713 14 H 4.249744 2.711748 1.085888 3.696800 5.561198 15 S 3.902980 2.367798 2.368204 4.401739 5.687937 16 O 5.127686 3.102451 3.102777 5.512569 7.034070 17 O 3.953329 3.214407 3.214762 4.448025 5.358836 18 H 2.715028 1.084008 3.887470 5.555993 5.915075 19 H 4.616547 3.887471 1.084004 2.486127 4.779100 11 12 13 14 15 11 H 0.000000 12 H 2.494648 0.000000 13 H 5.561158 3.696711 0.000000 14 H 6.025669 4.960175 2.184659 0.000000 15 S 5.687943 4.401604 2.479203 2.479265 0.000000 16 O 7.034076 5.512460 2.737306 2.737349 1.425719 17 O 5.358899 4.447946 3.677947 3.677974 1.423933 18 H 4.779111 2.486193 1.796593 3.741668 2.968756 19 H 5.915127 5.556044 3.741786 1.796581 2.969325 16 17 18 19 16 O 0.000000 17 O 2.567554 0.000000 18 H 3.575275 3.604515 0.000000 19 H 3.575749 3.605098 4.931112 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 0.656092 -0.729804 -0.645293 2 6 0 0.656200 0.730036 -0.645166 3 6 0 1.801837 1.413554 -0.058588 4 6 0 2.852967 0.723843 0.446592 5 6 0 2.852919 -0.724140 0.446336 6 6 0 1.801694 -1.413601 -0.058994 7 6 0 -0.485238 -1.412973 -0.990767 8 6 0 -0.484972 1.413440 -0.990583 9 1 0 1.784156 2.503302 -0.058606 10 1 0 3.719705 1.231576 0.868559 11 1 0 3.719681 -1.232081 0.868004 12 1 0 1.783957 -2.503348 -0.059424 13 1 0 -1.177550 -1.092038 -1.763346 14 1 0 -1.177475 1.092621 -1.763026 15 16 0 -1.810893 -0.000070 0.370413 16 8 0 -3.125766 0.000071 -0.180755 17 8 0 -1.422259 -0.000260 1.740285 18 1 0 -0.601699 -2.465325 -0.758247 19 1 0 -0.601277 2.465786 -0.757982 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053424 0.7010658 0.6545830 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.239833746638 -1.379128789089 -1.219427076951 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 1.240037508997 1.379568565932 -1.219187858881 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 3.404978406898 2.671229010514 -0.110715890017 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 5.391326206277 1.367864359683 0.843937167404 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 5.391235463350 -1.368426397342 0.843452379072 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 3.404709022039 -2.671319544467 -0.111482032062 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 -0.916967108178 -2.670132122797 -1.872277689842 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 -0.916464267978 2.671014553122 -1.871931513283 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 3.371566969897 4.730554381114 -0.110748395544 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 7.029224631259 2.327340595383 1.641338544421 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 7.029177528576 -2.328295394882 1.640289567001 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 3.371190888101 -4.730642972400 -0.112295209255 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 -2.225246110877 -2.063652653557 -3.332241605042 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 -2.225105954318 2.064754097421 -3.331635744392 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 -3.422092640259 -0.000131412409 0.699979621024 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 -5.906841267496 0.000134887700 -0.341577821854 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 -2.687679296535 -0.000490509857 3.288661712065 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 -1.137045868204 -4.658789434226 -1.432879621521 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 -1.136249196299 4.659661143625 -1.432377506382 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 337.7086441592 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: "H:\Labs Year 3\Transition States\Exercise 3\chelotropic TS.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) = 0.400174610417E-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=5.27D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=9.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.63D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=7.58D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.25D-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=2.51D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.50D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.87D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.31D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.15D-08 Max=3.36D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.77D-09 Max=4.70D-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 -- -1.17910 -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 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52193 -0.51226 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04675 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30122 0.30211 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06065 0.41303 -0.05951 -0.25027 0.30072 2 1PX -0.02543 0.02947 -0.00345 0.18556 0.00026 3 1PY 0.01003 0.06034 -0.00580 -0.02709 -0.20439 4 1PZ 0.00349 0.03335 0.00417 0.06582 0.01896 5 2 C 1S 0.06064 0.41304 -0.05952 -0.25028 -0.30073 6 1PX -0.02542 0.02945 -0.00344 0.18556 -0.00028 7 1PY -0.01003 -0.06035 0.00580 0.02705 -0.20439 8 1PZ 0.00349 0.03335 0.00417 0.06583 -0.01901 9 3 C 1S 0.01805 0.32675 -0.04893 0.17463 -0.38235 10 1PX -0.00965 -0.01727 -0.00022 0.15219 0.03734 11 1PY -0.00712 -0.11650 0.01661 -0.06356 0.00331 12 1PZ -0.00276 -0.00816 0.00171 0.06942 0.01755 13 4 C 1S 0.00847 0.29620 -0.04774 0.38777 -0.17280 14 1PX -0.00569 -0.09897 0.01414 -0.03797 0.07632 15 1PY -0.00161 -0.04476 0.00722 -0.06443 -0.11992 16 1PZ -0.00227 -0.04784 0.00737 -0.01982 0.03665 17 5 C 1S 0.00847 0.29620 -0.04774 0.38777 0.17281 18 1PX -0.00569 -0.09897 0.01414 -0.03796 -0.07633 19 1PY 0.00161 0.04479 -0.00722 0.06444 -0.11990 20 1PZ -0.00227 -0.04782 0.00737 -0.01979 -0.03669 21 6 C 1S 0.01805 0.32675 -0.04892 0.17463 0.38235 22 1PX -0.00965 -0.01726 -0.00023 0.15220 -0.03733 23 1PY 0.00712 0.11651 -0.01661 0.06353 0.00332 24 1PZ -0.00276 -0.00812 0.00171 0.06943 -0.01754 25 7 C 1S 0.06750 0.19936 -0.05038 -0.31641 0.30271 26 1PX -0.00851 0.08853 0.00024 -0.05478 0.09978 27 1PY 0.02723 0.06518 -0.01342 -0.07967 -0.00185 28 1PZ 0.01849 0.02933 0.00669 -0.00869 0.03426 29 8 C 1S 0.06747 0.19936 -0.05038 -0.31640 -0.30271 30 1PX -0.00850 0.08852 0.00023 -0.05477 -0.09979 31 1PY -0.02723 -0.06520 0.01342 0.07969 -0.00183 32 1PZ 0.01847 0.02933 0.00668 -0.00868 -0.03427 33 9 H 1S 0.00608 0.09961 -0.01536 0.04584 -0.17474 34 10 H 1S 0.00150 0.08382 -0.01415 0.14412 -0.06974 35 11 H 1S 0.00150 0.08382 -0.01415 0.14412 0.06974 36 12 H 1S 0.00608 0.09961 -0.01536 0.04585 0.17474 37 13 H 1S 0.03844 0.06965 -0.03630 -0.14306 0.09385 38 14 H 1S 0.03844 0.06965 -0.03630 -0.14305 -0.09383 39 15 S 1S 0.63389 -0.02776 -0.00743 -0.02251 0.00001 40 1PX -0.15146 0.12069 0.30229 -0.09628 0.00002 41 1PY -0.00002 -0.00001 -0.00006 0.00001 -0.04853 42 1PZ 0.14318 0.00134 0.36671 0.07494 -0.00003 43 1D 0 0.04156 0.00556 0.07700 0.00422 0.00000 44 1D+1 0.07305 -0.01519 -0.00934 0.01605 0.00000 45 1D-1 -0.00002 0.00000 -0.00001 0.00000 0.00366 46 1D+2 0.05202 -0.01258 -0.04377 0.00717 0.00000 47 1D-2 -0.00002 0.00000 0.00001 0.00000 -0.00448 48 16 O 1S 0.42851 -0.15821 -0.57019 0.08785 -0.00001 49 1PX 0.22781 -0.04858 -0.17944 0.00867 0.00000 50 1PY -0.00003 0.00001 0.00002 0.00000 -0.01147 51 1PZ 0.12379 -0.03186 -0.04361 0.03046 -0.00001 52 17 O 1S 0.44563 0.02128 0.58786 0.06684 -0.00002 53 1PX -0.09689 0.01912 -0.02870 -0.02636 0.00001 54 1PY 0.00003 0.00000 0.00002 0.00000 -0.01147 55 1PZ -0.24614 -0.00872 -0.18224 -0.00623 0.00000 56 18 H 1S 0.02309 0.06507 -0.01685 -0.10629 0.14077 57 19 H 1S 0.02307 0.06507 -0.01685 -0.10629 -0.14077 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S 0.13117 -0.19808 -0.20641 -0.21136 -0.02931 2 1PX -0.15860 -0.21370 0.04182 -0.13352 0.03373 3 1PY -0.08665 -0.07069 -0.31043 0.12612 0.04743 4 1PZ -0.05864 -0.08259 0.03361 -0.06264 0.05935 5 2 C 1S -0.13122 -0.19803 -0.20639 0.21131 -0.02976 6 1PX 0.15856 -0.21371 0.04186 0.13363 0.03341 7 1PY -0.08668 0.07077 0.31043 0.12596 -0.04770 8 1PZ 0.05864 -0.08260 0.03368 0.06283 0.05918 9 3 C 1S 0.28200 -0.18683 0.29078 0.12662 0.03948 10 1PX 0.16704 0.14965 0.01807 -0.26164 0.01115 11 1PY -0.01300 0.01752 0.19786 0.01174 -0.01231 12 1PZ 0.07695 0.07985 0.01356 -0.13104 0.01570 13 4 C 1S 0.28039 0.29486 -0.10221 -0.24448 -0.03357 14 1PX -0.06406 0.15313 -0.10912 -0.06763 -0.05669 15 1PY 0.18573 -0.11620 0.20263 -0.15081 0.03141 16 1PZ -0.03181 0.07637 -0.05053 -0.03391 -0.02278 17 5 C 1S -0.28034 0.29491 -0.10219 0.24440 -0.03411 18 1PX 0.06409 0.15314 -0.10914 0.06750 -0.05685 19 1PY 0.18573 0.11613 -0.20261 -0.15088 -0.03107 20 1PZ 0.03188 0.07640 -0.05059 0.03379 -0.02286 21 6 C 1S -0.28201 -0.18680 0.29078 -0.12654 0.03977 22 1PX -0.16702 0.14970 0.01808 0.26166 0.01058 23 1PY -0.01297 -0.01756 -0.19787 0.01172 0.01228 24 1PZ -0.07692 0.07986 0.01351 0.13106 0.01541 25 7 C 1S 0.35980 0.28076 0.16837 0.24328 -0.08863 26 1PX 0.03076 -0.10642 -0.06146 -0.20064 -0.06974 27 1PY -0.00316 -0.01003 -0.17412 -0.06873 0.05509 28 1PZ 0.00222 -0.04933 -0.01183 -0.08755 0.04793 29 8 C 1S -0.35977 0.28081 0.16836 -0.24351 -0.08804 30 1PX -0.03079 -0.10640 -0.06142 0.20049 -0.07016 31 1PY -0.00314 0.01005 0.17413 -0.06890 -0.05491 32 1PZ -0.00223 -0.04933 -0.01179 0.08767 0.04768 33 9 H 1S 0.11675 -0.07305 0.24978 0.06685 0.00914 34 10 H 1S 0.13798 0.18814 -0.05356 -0.19405 -0.03977 35 11 H 1S -0.13796 0.18817 -0.05354 0.19396 -0.04021 36 12 H 1S -0.11676 -0.07304 0.24978 -0.06684 0.00930 37 13 H 1S 0.14830 0.19271 0.08305 0.20659 -0.02113 38 14 H 1S -0.14827 0.19274 0.08303 -0.20668 -0.02062 39 15 S 1S 0.00003 0.09481 0.00701 0.00057 0.50447 40 1PX 0.00003 0.08010 -0.00407 0.00009 0.06771 41 1PY -0.06997 -0.00001 -0.00002 -0.09164 0.00010 42 1PZ -0.00004 -0.07203 -0.00410 -0.00010 -0.05750 43 1D 0 0.00000 0.00158 0.00217 -0.00001 -0.00670 44 1D+1 -0.00001 -0.01224 -0.00062 -0.00001 -0.00939 45 1D-1 0.00591 0.00000 0.00000 0.00686 0.00000 46 1D+2 0.00000 -0.01093 -0.00657 -0.00001 -0.00919 47 1D-2 -0.00545 0.00000 0.00000 -0.00141 0.00000 48 16 O 1S -0.00004 -0.12087 -0.02816 -0.00056 -0.49636 49 1PX 0.00000 0.02793 0.00615 0.00030 0.26850 50 1PY -0.02048 0.00000 -0.00001 -0.04507 0.00002 51 1PZ -0.00001 -0.02671 -0.00337 0.00008 0.09327 52 17 O 1S -0.00003 -0.06140 0.00520 -0.00056 -0.49783 53 1PX 0.00001 0.01719 -0.00461 -0.00006 -0.05769 54 1PY -0.01825 0.00000 -0.00001 -0.03525 0.00008 55 1PZ -0.00001 -0.02297 0.00204 -0.00031 -0.28198 56 18 H 1S 0.16443 0.13488 0.18089 0.15841 -0.06290 57 19 H 1S -0.16441 0.13490 0.18089 -0.15857 -0.06252 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 1 1 C 1S 0.09119 -0.03618 0.20624 -0.06027 -0.03543 2 1PX -0.15952 -0.11665 -0.15310 -0.21487 -0.01725 3 1PY -0.08585 0.24199 -0.08106 -0.06329 -0.00570 4 1PZ -0.04433 -0.09972 -0.06030 0.19815 -0.05971 5 2 C 1S 0.09118 -0.03619 -0.20624 -0.06035 0.03518 6 1PX -0.15950 -0.11666 0.15307 -0.21491 0.01642 7 1PY 0.08588 -0.24196 -0.08107 0.06332 -0.00533 8 1PZ -0.04432 -0.09974 0.06036 0.19788 0.06031 9 3 C 1S 0.01672 0.07898 0.18145 -0.00937 0.01523 10 1PX -0.04763 0.24748 -0.02733 0.03378 -0.01258 11 1PY 0.28503 0.10192 0.21383 -0.04447 -0.11452 12 1PZ -0.00990 0.10542 -0.01295 0.17771 0.01141 13 4 C 1S 0.03379 -0.02860 -0.19131 0.01652 0.00970 14 1PX 0.29621 -0.09767 -0.13513 -0.17968 -0.05646 15 1PY 0.14647 0.28809 -0.08707 -0.01950 -0.00565 16 1PZ 0.15058 -0.05449 -0.06545 0.03371 -0.02084 17 5 C 1S 0.03379 -0.02857 0.19132 0.01653 -0.00962 18 1PX 0.29621 -0.09767 0.13513 -0.17989 0.05572 19 1PY -0.14654 -0.28808 -0.08707 0.01953 -0.00548 20 1PZ 0.15051 -0.05458 0.06540 0.03366 0.02088 21 6 C 1S 0.01672 0.07895 -0.18145 -0.00930 -0.01527 22 1PX -0.04765 0.24751 0.02731 0.03376 0.01273 23 1PY -0.28503 -0.10197 0.21384 0.04475 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0.00000 0.00000 0.82430 39 15 S 1S 0.00000 0.00000 0.00000 1.80176 40 1PX 0.00000 0.00000 0.00000 0.00000 0.81613 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.75528 42 1PZ 0.00000 0.80749 43 1D 0 0.00000 0.00000 0.10739 44 1D+1 0.00000 0.00000 0.00000 0.20228 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.05507 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.06767 47 1D-2 0.00000 0.04649 48 16 O 1S 0.00000 0.00000 1.87419 49 1PX 0.00000 0.00000 0.00000 1.51521 50 1PY 0.00000 0.00000 0.00000 0.00000 1.64442 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.63906 52 17 O 1S 0.00000 1.87481 53 1PX 0.00000 0.00000 1.66817 54 1PY 0.00000 0.00000 0.00000 1.63618 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.46476 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83412 57 19 H 1S 0.00000 0.83411 Gross orbital populations: 1 1 1 C 1S 1.08973 2 1PX 0.94268 3 1PY 0.95305 4 1PZ 0.96334 5 2 C 1S 1.08973 6 1PX 0.94268 7 1PY 0.95305 8 1PZ 0.96331 9 3 C 1S 1.11069 10 1PX 0.98471 11 1PY 1.07192 12 1PZ 1.00485 13 4 C 1S 1.10810 14 1PX 1.03477 15 1PY 0.99097 16 1PZ 0.99168 17 5 C 1S 1.10810 18 1PX 1.03477 19 1PY 0.99098 20 1PZ 0.99166 21 6 C 1S 1.11069 22 1PX 0.98471 23 1PY 1.07192 24 1PZ 1.00485 25 7 C 1S 1.13338 26 1PX 1.05872 27 1PY 1.13173 28 1PZ 1.08882 29 8 C 1S 1.13337 30 1PX 1.05872 31 1PY 1.13171 32 1PZ 1.08884 33 9 H 1S 0.84451 34 10 H 1S 0.84977 35 11 H 1S 0.84977 36 12 H 1S 0.84451 37 13 H 1S 0.82429 38 14 H 1S 0.82430 39 15 S 1S 1.80176 40 1PX 0.81613 41 1PY 0.75528 42 1PZ 0.80749 43 1D 0 0.10739 44 1D+1 0.20228 45 1D-1 0.05507 46 1D+2 0.06767 47 1D-2 0.04649 48 16 O 1S 1.87419 49 1PX 1.51521 50 1PY 1.64442 51 1PZ 1.63906 52 17 O 1S 1.87481 53 1PX 1.66817 54 1PY 1.63618 55 1PZ 1.46476 56 18 H 1S 0.83412 57 19 H 1S 0.83411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948806 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948773 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172174 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125514 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125515 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172170 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 4.412655 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412646 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844513 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849772 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 0.844515 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 0.824288 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824298 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659556 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672889 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643913 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834115 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 0.834115 Mulliken charges: 1 1 C 0.051194 2 C 0.051227 3 C -0.172174 4 C -0.125514 5 C -0.125515 6 C -0.172170 7 C -0.412655 8 C -0.412646 9 H 0.155487 10 H 0.150228 11 H 0.150227 12 H 0.155485 13 H 0.175712 14 H 0.175702 15 S 1.340444 16 O -0.672889 17 O -0.643913 18 H 0.165885 19 H 0.165885 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051194 2 C 0.051227 3 C -0.016687 4 C 0.024713 5 C 0.024712 6 C -0.016684 7 C -0.071059 8 C -0.071059 15 S 1.340444 16 O -0.672889 17 O -0.643913 APT charges: 1 1 C -0.082076 2 C -0.081890 3 C -0.166469 4 C -0.161552 5 C -0.161593 6 C -0.166443 7 C -0.264660 8 C -0.264686 9 H 0.179010 10 H 0.190461 11 H 0.190468 12 H 0.179002 13 H 0.123268 14 H 0.123247 15 S 1.671639 16 O -0.955878 17 O -0.792460 18 H 0.220277 19 H 0.220273 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.082076 2 C -0.081890 3 C 0.012540 4 C 0.028909 5 C 0.028875 6 C 0.012559 7 C 0.078885 8 C 0.078835 15 S 1.671639 16 O -0.955878 17 O -0.792460 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2230 Y= 0.0000 Z= -1.9525 Tot= 3.7683 N-N= 3.377086441592D+02 E-N=-6.035162082534D+02 KE=-3.434118028489D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179096 -0.911274 2 O -1.109518 -1.101036 3 O -1.091790 -0.871252 4 O -1.031672 -1.024891 5 O -0.997330 -1.002862 6 O -0.910144 -0.910249 7 O -0.858973 -0.859474 8 O -0.782181 -0.777058 9 O -0.736734 -0.735603 10 O -0.731253 -0.607865 11 O -0.640869 -0.624413 12 O -0.619889 -0.575836 13 O -0.601199 -0.606863 14 O -0.554954 -0.472070 15 O -0.552545 -0.403023 16 O -0.541596 -0.426798 17 O -0.537173 -0.519977 18 O -0.532719 -0.426753 19 O -0.521926 -0.533829 20 O -0.512257 -0.481298 21 O -0.481913 -0.442144 22 O -0.466792 -0.448289 23 O -0.443621 -0.438846 24 O -0.435143 -0.269250 25 O -0.431659 -0.268669 26 O -0.415218 -0.381819 27 O -0.398900 -0.404877 28 O -0.329464 -0.303744 29 O -0.329418 -0.340528 30 V -0.054841 -0.293506 31 V -0.015588 -0.176838 32 V 0.016248 -0.263520 33 V 0.027783 -0.230581 34 V 0.046745 -0.097465 35 V 0.082052 -0.238585 36 V 0.102036 -0.037338 37 V 0.130769 -0.214233 38 V 0.134064 -0.206933 39 V 0.148558 -0.229270 40 V 0.159654 -0.195997 41 V 0.169937 -0.217924 42 V 0.175800 -0.197584 43 V 0.183565 -0.207580 44 V 0.196616 -0.235350 45 V 0.197516 -0.222737 46 V 0.201912 -0.240601 47 V 0.204240 -0.244153 48 V 0.208172 -0.268417 49 V 0.213878 -0.230409 50 V 0.215100 -0.230319 51 V 0.215316 -0.232410 52 V 0.220596 -0.224940 53 V 0.289529 -0.077377 54 V 0.292935 -0.123731 55 V 0.301222 -0.085605 56 V 0.302106 -0.106762 57 V 0.337417 -0.036231 Total kinetic energy from orbitals=-3.434118028489D+01 Exact polarizability: 160.789 0.007 107.372 19.753 -0.005 61.763 Approx polarizability: 131.069 -0.005 83.335 27.275 -0.002 56.608 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 --- -486.6931 -1.5083 -1.2623 -0.0181 0.2044 0.9039 Low frequencies --- 2.0558 73.6288 77.7255 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2256790 77.6640220 29.4597284 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 -- -486.6931 73.6288 77.7255 Red. masses -- 5.9709 7.6309 6.2033 Frc consts -- 0.8333 0.0244 0.0221 IR Inten -- 10.2041 3.4701 1.5978 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 0.03 -0.04 -0.06 2 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 -0.03 -0.04 0.06 3 6 0.02 0.01 0.03 -0.10 0.00 0.02 -0.11 -0.05 0.21 4 6 -0.01 0.02 0.01 -0.19 0.00 0.21 -0.06 -0.04 0.13 5 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 0.07 -0.04 -0.13 6 6 0.02 -0.01 0.03 -0.10 0.00 0.02 0.11 -0.05 -0.21 7 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 8 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 -0.05 -0.07 0.05 9 1 0.02 0.02 0.02 -0.09 0.00 0.00 -0.20 -0.05 0.39 10 1 0.01 -0.01 0.01 -0.26 0.00 0.35 -0.12 -0.04 0.24 11 1 0.01 0.01 0.01 -0.26 0.00 0.35 0.12 -0.04 -0.24 12 1 0.02 -0.02 0.02 -0.08 0.00 -0.01 0.20 -0.05 -0.39 13 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.05 14 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.04 15 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 16 8 -0.04 0.00 -0.03 -0.03 0.00 0.25 0.00 -0.16 0.00 17 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 18 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 0.10 -0.08 -0.10 19 1 0.27 0.20 -0.38 -0.05 -0.01 -0.17 -0.10 -0.08 0.10 4 5 6 A A A Frequencies -- 97.9808 149.9300 165.3691 Red. masses -- 6.5302 10.1521 4.0962 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4794 4.9929 16.4962 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.01 0.04 0.00 0.17 -0.03 0.02 0.05 2 6 -0.05 -0.10 0.01 0.04 0.00 0.17 0.03 0.02 -0.05 3 6 -0.15 -0.01 0.08 0.07 0.00 0.12 -0.03 0.00 0.11 4 6 -0.08 0.08 0.06 0.18 0.00 -0.10 -0.04 -0.01 0.10 5 6 0.08 0.08 -0.06 0.18 0.00 -0.10 0.04 -0.01 -0.10 6 6 0.15 -0.01 -0.08 0.07 0.00 0.12 0.03 0.00 -0.11 7 6 0.09 -0.18 0.04 0.08 0.00 0.04 -0.12 0.05 0.25 8 6 -0.09 -0.18 -0.04 0.08 0.00 0.04 0.12 0.05 -0.25 9 1 -0.28 -0.01 0.16 0.03 0.00 0.21 -0.08 0.00 0.23 10 1 -0.16 0.14 0.13 0.25 0.00 -0.25 -0.10 -0.02 0.25 11 1 0.16 0.14 -0.13 0.25 0.00 -0.25 0.10 -0.02 -0.25 12 1 0.28 -0.01 -0.16 0.03 0.00 0.21 0.08 0.00 -0.23 13 1 0.01 -0.22 0.10 0.17 0.00 -0.03 -0.11 -0.07 0.19 14 1 -0.01 -0.22 -0.10 0.17 0.00 -0.03 0.11 -0.07 -0.19 15 16 0.00 0.01 0.00 -0.21 0.00 -0.17 0.00 0.08 0.00 16 8 0.00 0.45 0.00 -0.38 0.00 0.25 0.00 -0.11 0.00 17 8 0.00 -0.12 0.00 0.17 0.00 -0.27 0.00 -0.15 0.00 18 1 0.17 -0.18 0.07 0.06 0.00 0.03 -0.14 0.08 0.40 19 1 -0.17 -0.18 -0.07 0.06 0.00 0.03 0.14 0.08 -0.40 7 8 9 A A A Frequencies -- 227.6240 241.4431 287.6617 Red. masses -- 5.2892 13.2177 3.8459 Frc consts -- 0.1615 0.4540 0.1875 IR Inten -- 5.2488 83.8433 24.9248 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 0.01 -0.03 0.02 -0.05 -0.03 0.15 -0.28 -0.25 15 16 0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 -0.02 16 8 0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 0.17 17 8 0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 0.08 18 1 -0.02 -0.07 -0.11 0.17 -0.17 -0.30 -0.11 0.11 -0.33 19 1 -0.02 0.07 -0.11 -0.17 -0.17 0.30 -0.11 -0.11 -0.33 10 11 12 A A A Frequencies -- 366.2168 410.2119 442.5242 Red. masses -- 3.6336 2.5420 2.6366 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.5026 0.5067 0.9936 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 0.03 0.14 -0.06 -0.01 0.10 0.08 2 6 0.05 0.00 0.04 -0.03 0.14 0.06 0.01 0.10 -0.08 3 6 0.06 0.02 -0.03 0.03 0.02 0.08 0.08 0.01 -0.10 4 6 0.03 0.00 0.03 0.06 -0.08 -0.09 -0.07 -0.07 0.14 5 6 0.03 0.00 0.03 -0.06 -0.08 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 0.05 -0.46 -0.06 0.06 -0.26 -0.14 -0.10 -0.13 0.04 15 16 -0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.27 0.21 -0.21 0.35 -0.06 0.18 0.21 -0.03 0.03 19 1 -0.27 -0.21 -0.21 -0.35 -0.06 -0.18 -0.21 -0.03 -0.03 13 14 15 A A A Frequencies -- 449.2673 486.3364 558.3628 Red. masses -- 2.9830 4.8320 6.7789 Frc consts -- 0.3547 0.6734 1.2452 IR Inten -- 47.0986 0.3615 1.1519 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 0.16 -0.02 0.05 2 6 -0.10 0.01 0.23 0.18 -0.02 0.09 0.16 0.02 0.05 3 6 0.05 0.03 -0.11 0.16 0.11 0.05 -0.05 0.35 -0.01 4 6 -0.04 0.00 0.03 0.14 0.13 0.10 -0.25 0.02 -0.12 5 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 -0.25 -0.02 -0.12 6 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 -0.05 -0.35 -0.01 7 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 0.14 0.05 0.08 8 6 0.00 0.03 -0.04 0.12 -0.17 0.06 0.14 -0.05 0.08 9 1 0.24 0.03 -0.49 0.08 0.10 -0.02 -0.06 0.33 0.03 10 1 0.01 -0.01 -0.05 0.17 -0.02 0.19 -0.14 -0.20 -0.05 11 1 0.01 0.01 -0.06 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 12 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 -0.06 -0.33 0.03 13 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 14 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 15 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 19 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 16 17 18 A A A Frequencies -- 708.2431 729.4643 741.3572 Red. masses -- 3.1358 1.1333 1.0747 Frc consts -- 0.9267 0.3553 0.3480 IR Inten -- 0.0287 3.3484 0.0048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.03 0.26 0.00 0.00 0.01 -0.01 0.00 0.02 2 6 0.12 0.03 -0.26 0.00 0.00 0.01 0.01 0.00 -0.02 3 6 0.00 0.02 0.04 -0.02 -0.01 0.02 -0.01 0.00 -0.01 4 6 0.04 0.00 -0.06 -0.01 0.00 0.01 -0.02 -0.01 0.00 5 6 -0.04 0.00 0.06 -0.01 0.00 0.01 0.02 -0.01 0.00 6 6 0.00 0.02 -0.04 -0.02 0.01 0.02 0.01 0.00 0.01 7 6 0.02 -0.04 -0.03 0.02 -0.02 -0.05 -0.02 0.01 0.04 8 6 -0.02 -0.04 0.03 0.02 0.02 -0.05 0.02 0.01 -0.04 9 1 -0.20 0.01 0.53 0.09 0.00 -0.22 0.02 0.00 -0.06 10 1 0.06 -0.03 -0.07 0.09 0.00 -0.21 -0.02 0.01 -0.01 11 1 -0.06 -0.03 0.07 0.09 0.00 -0.21 0.02 0.01 0.01 12 1 0.20 0.01 -0.53 0.09 0.00 -0.22 -0.02 0.00 0.06 13 1 0.16 0.06 -0.12 0.27 -0.15 -0.31 -0.28 0.17 0.34 14 1 -0.16 0.06 0.12 0.27 0.15 -0.32 0.28 0.17 -0.34 15 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 18 1 -0.02 -0.06 -0.17 -0.18 0.10 0.38 0.22 -0.13 -0.45 19 1 0.02 -0.06 0.17 -0.19 -0.10 0.38 -0.22 -0.13 0.45 19 20 21 A A A Frequencies -- 813.0209 820.6260 859.5387 Red. masses -- 1.2593 5.6161 2.7382 Frc consts -- 0.4905 2.2283 1.1919 IR Inten -- 73.9868 2.3840 6.3427 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.11 -0.01 0.05 -0.03 -0.13 -0.05 2 6 0.02 0.00 -0.05 -0.11 -0.01 -0.05 -0.03 0.13 -0.05 3 6 -0.03 0.00 0.06 0.06 -0.22 0.03 0.09 0.14 0.05 4 6 -0.02 0.00 0.05 0.27 0.16 0.13 0.05 0.03 0.03 5 6 -0.02 0.00 0.05 -0.27 0.16 -0.13 0.05 -0.03 0.03 6 6 -0.03 0.00 0.06 -0.06 -0.22 -0.03 0.09 -0.14 0.05 7 6 0.00 0.03 0.02 0.14 0.05 0.08 -0.10 -0.10 -0.03 8 6 0.00 -0.03 0.02 -0.14 0.05 -0.08 -0.10 0.10 -0.03 9 1 0.12 0.00 -0.26 -0.06 -0.20 -0.09 0.20 0.14 0.09 10 1 0.24 0.00 -0.49 0.29 0.05 0.14 0.14 -0.10 0.00 11 1 0.24 0.00 -0.49 -0.29 0.05 -0.14 0.14 0.10 0.00 12 1 0.12 0.00 -0.26 0.06 -0.20 0.09 0.20 -0.14 0.09 13 1 -0.20 0.04 0.20 0.22 0.25 0.07 -0.13 0.14 0.07 14 1 -0.20 -0.04 0.20 -0.22 0.25 -0.07 -0.13 -0.14 0.07 15 16 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 17 8 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 18 1 0.13 -0.02 -0.11 0.06 0.03 -0.09 -0.53 -0.03 0.04 19 1 0.13 0.02 -0.11 -0.06 0.03 0.09 -0.53 0.03 0.04 22 23 24 A A A Frequencies -- 894.3089 944.5289 955.8795 Red. masses -- 1.4650 1.5137 1.6194 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1302 5.6585 7.1873 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 0.02 -0.01 -0.01 -0.04 0.02 0.05 2 6 0.03 0.00 -0.06 0.02 0.01 -0.01 0.04 0.02 -0.05 3 6 -0.03 0.03 0.10 -0.02 -0.06 -0.05 -0.04 -0.09 0.00 4 6 -0.03 -0.01 0.06 -0.04 -0.02 0.02 -0.02 0.02 0.03 5 6 0.03 -0.01 -0.06 -0.04 0.02 0.02 0.02 0.02 -0.03 6 6 0.03 0.03 -0.10 -0.02 0.06 -0.05 0.04 -0.09 0.00 7 6 0.01 -0.03 0.01 0.05 -0.07 0.07 -0.04 0.07 -0.07 8 6 -0.01 -0.03 -0.01 0.05 0.07 0.07 0.04 0.07 0.07 9 1 0.27 0.03 -0.48 -0.13 -0.06 0.15 -0.05 -0.08 -0.11 10 1 0.16 -0.03 -0.31 0.04 0.04 -0.22 0.03 0.14 -0.20 11 1 -0.16 -0.03 0.31 0.04 -0.04 -0.22 -0.02 0.14 0.20 12 1 -0.27 0.03 0.48 -0.13 0.06 0.15 0.05 -0.08 0.11 13 1 0.14 0.08 -0.08 0.30 0.39 -0.01 -0.30 -0.39 0.01 14 1 -0.14 0.08 0.08 0.30 -0.39 -0.01 0.30 -0.39 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 18 1 -0.11 -0.02 -0.06 -0.31 -0.05 -0.20 0.33 0.06 0.21 19 1 0.11 -0.02 0.06 -0.31 0.05 -0.20 -0.33 0.06 -0.21 25 26 27 A A A Frequencies -- 956.6663 976.2073 985.6475 Red. masses -- 1.6688 2.9042 1.6946 Frc consts -- 0.8999 1.6307 0.9700 IR Inten -- 21.3328 194.9284 0.0187 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 0.04 -0.21 -0.16 -0.25 -0.06 0.17 -0.02 -0.07 -0.03 14 1 0.03 0.22 -0.16 -0.25 0.06 0.17 0.02 -0.07 0.03 15 16 0.01 0.00 -0.01 -0.05 0.00 0.04 0.00 0.00 0.00 16 8 -0.07 0.00 -0.04 0.19 0.00 0.09 0.00 0.00 0.00 17 8 0.03 0.00 0.09 -0.07 0.00 -0.20 0.00 0.00 0.00 18 1 0.18 -0.05 -0.07 -0.02 0.15 0.39 0.06 0.00 0.02 19 1 0.18 0.05 -0.07 -0.02 -0.15 0.39 -0.06 0.00 -0.02 28 29 30 A A A Frequencies -- 1025.1454 1049.1443 1103.5172 Red. masses -- 1.7311 1.1965 1.8017 Frc consts -- 1.0719 0.7760 1.2927 IR Inten -- 38.4032 2.1928 3.3072 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.00 0.00 -0.03 -0.01 0.04 -0.01 2 6 0.01 0.00 -0.03 0.00 0.00 0.03 -0.01 -0.04 -0.01 3 6 0.01 0.03 0.02 0.00 -0.01 -0.01 -0.02 0.06 -0.01 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.08 0.15 0.03 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.08 -0.15 0.03 6 6 0.01 -0.03 0.02 0.00 -0.01 0.01 -0.02 -0.06 -0.01 7 6 -0.07 -0.02 0.04 -0.06 0.02 0.06 0.00 -0.01 0.01 8 6 -0.07 0.02 0.04 0.06 0.02 -0.06 0.00 0.01 0.01 9 1 0.09 0.03 -0.05 -0.03 -0.01 0.01 -0.53 0.06 -0.27 10 1 0.02 -0.05 0.03 -0.01 0.03 -0.02 -0.02 0.31 -0.01 11 1 0.02 0.05 0.03 0.01 0.03 0.02 -0.02 -0.31 -0.01 12 1 0.09 -0.03 -0.05 0.03 -0.01 -0.01 -0.53 -0.06 -0.27 13 1 0.30 -0.19 -0.35 0.32 -0.22 -0.38 0.05 0.03 -0.02 14 1 0.30 0.19 -0.35 -0.32 -0.22 0.38 0.05 -0.03 -0.02 15 16 -0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.25 -0.15 -0.35 0.29 -0.11 -0.31 -0.04 -0.01 -0.03 19 1 0.25 0.15 -0.36 -0.29 -0.11 0.31 -0.04 0.01 -0.03 31 32 33 A A A Frequencies -- 1165.0154 1193.3601 1223.1889 Red. masses -- 1.3488 1.0583 17.7456 Frc consts -- 1.0786 0.8880 15.6433 IR Inten -- 11.2436 1.5600 220.8497 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 -0.05 -0.15 0.26 -0.02 0.13 0.00 -0.01 0.02 13 1 0.03 0.05 -0.01 -0.01 -0.04 -0.01 0.13 -0.13 -0.19 14 1 -0.03 0.05 0.01 -0.01 0.04 -0.01 0.13 0.13 -0.19 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 18 1 -0.17 -0.03 -0.06 0.03 0.00 0.00 0.05 -0.02 -0.02 19 1 0.17 -0.03 0.06 0.03 0.00 0.00 0.05 0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8131 1304.7033 1314.1164 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0137 13.4141 56.0264 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.03 -0.02 -0.05 0.00 -0.06 0.01 -0.03 2 6 0.05 0.08 0.03 0.02 -0.05 0.00 -0.06 -0.01 -0.03 3 6 0.01 -0.03 0.00 0.04 0.03 0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 0.05 0.01 5 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 -0.05 0.01 6 6 -0.01 -0.03 0.00 -0.04 0.03 -0.02 -0.01 -0.02 0.00 7 6 0.00 -0.03 0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.00 8 6 0.00 -0.03 -0.01 0.01 0.00 0.01 -0.02 0.01 0.00 9 1 -0.61 -0.04 -0.29 0.00 0.02 0.00 0.18 0.02 0.09 10 1 -0.05 0.07 -0.02 -0.10 0.20 -0.05 0.05 -0.03 0.02 11 1 0.05 0.07 0.02 0.10 0.20 0.05 0.05 0.03 0.02 12 1 0.61 -0.04 0.29 0.00 0.02 0.00 0.18 -0.02 0.09 13 1 0.05 0.12 0.00 0.15 0.39 0.02 0.19 0.45 0.00 14 1 -0.05 0.12 0.00 -0.15 0.39 -0.02 0.19 -0.45 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.01 0.00 0.43 0.01 0.28 0.38 0.01 0.26 19 1 0.07 -0.01 0.00 -0.43 0.01 -0.28 0.38 -0.01 0.26 37 38 39 A A A Frequencies -- 1354.7681 1381.9445 1449.3235 Red. masses -- 2.0054 1.9509 6.6477 Frc consts -- 2.1686 2.1952 8.2272 IR Inten -- 0.1100 1.9052 28.9097 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.04 -0.05 0.07 -0.02 -0.17 0.36 -0.08 2 6 0.06 0.08 0.04 -0.05 -0.07 -0.02 -0.17 -0.36 -0.08 3 6 -0.10 -0.08 -0.05 -0.06 0.00 -0.03 0.19 0.11 0.10 4 6 -0.04 0.07 -0.02 0.02 0.15 0.01 -0.03 -0.17 -0.02 5 6 0.04 0.07 0.02 0.02 -0.15 0.01 -0.03 0.17 -0.02 6 6 0.10 -0.08 0.05 -0.06 0.00 -0.03 0.19 -0.11 0.10 7 6 -0.06 -0.06 -0.01 0.07 0.04 0.03 0.04 -0.02 0.02 8 6 0.06 -0.06 0.01 0.07 -0.04 0.03 0.04 0.02 0.02 9 1 0.19 -0.05 0.09 0.47 0.02 0.23 0.02 0.04 0.00 10 1 0.20 -0.45 0.10 0.13 -0.14 0.06 -0.22 0.31 -0.11 11 1 -0.20 -0.45 -0.10 0.13 0.14 0.06 -0.22 -0.31 -0.11 12 1 -0.19 -0.05 -0.09 0.47 -0.02 0.23 0.02 -0.04 0.00 13 1 0.10 0.31 -0.02 -0.01 -0.21 -0.01 0.02 0.07 0.02 14 1 -0.10 0.31 0.02 -0.01 0.21 -0.01 0.02 -0.07 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.17 -0.04 0.14 -0.26 0.04 -0.17 -0.26 0.03 -0.10 19 1 -0.17 -0.04 -0.14 -0.26 -0.04 -0.17 -0.26 -0.03 -0.10 40 41 42 A A A Frequencies -- 1532.3971 1640.6072 1652.0037 Red. masses -- 7.0139 9.5786 9.8628 Frc consts -- 9.7041 15.1901 15.8589 IR Inten -- 73.3578 3.5673 2.3326 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 0.09 0.43 0.17 0.16 -0.14 -0.06 -0.05 2 6 0.28 -0.26 0.09 -0.43 0.17 -0.16 -0.14 0.06 -0.05 3 6 -0.16 0.05 -0.07 0.00 0.05 -0.01 -0.29 0.21 -0.14 4 6 0.08 -0.02 0.04 0.08 -0.05 0.04 0.28 -0.32 0.14 5 6 0.08 0.02 0.04 -0.09 -0.05 -0.04 0.28 0.32 0.14 6 6 -0.16 -0.05 -0.07 0.00 0.05 0.01 -0.29 -0.21 -0.14 7 6 -0.17 -0.19 -0.11 -0.31 -0.19 -0.11 0.13 0.07 0.05 8 6 -0.17 0.19 -0.11 0.31 -0.19 0.11 0.13 -0.07 0.05 9 1 0.24 0.04 0.09 -0.09 0.03 -0.03 -0.04 0.18 -0.01 10 1 0.10 -0.08 0.04 0.00 0.12 0.01 0.19 -0.04 0.10 11 1 0.10 0.08 0.04 0.00 0.12 -0.01 0.19 0.04 0.10 12 1 0.24 -0.04 0.09 0.09 0.03 0.03 -0.04 -0.18 -0.01 13 1 -0.24 0.21 0.14 -0.18 0.11 -0.07 0.08 -0.04 0.04 14 1 -0.24 -0.21 0.14 0.18 0.11 0.07 0.08 0.04 0.04 15 16 -0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 -0.12 0.06 0.06 -0.17 0.06 -0.01 0.06 -0.03 19 1 -0.09 0.12 0.06 -0.06 -0.17 -0.06 -0.01 -0.07 -0.03 43 44 45 A A A Frequencies -- 1729.2815 2698.7158 2702.1183 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8927 4.6943 4.7116 IR Inten -- 0.4873 17.2244 90.0645 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.02 -0.01 -0.03 0.04 -0.04 0.03 -0.04 0.04 8 6 0.01 -0.02 0.01 0.03 0.04 0.04 0.03 0.04 0.04 9 1 -0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 0.03 0.00 10 1 -0.03 -0.27 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 0.03 0.00 0.03 0.00 0.00 -0.02 0.00 13 1 -0.01 0.00 0.02 0.39 -0.15 0.43 -0.38 0.14 -0.41 14 1 0.01 0.00 -0.02 -0.39 -0.15 -0.42 -0.38 -0.14 -0.42 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.02 0.00 -0.07 -0.36 0.07 0.07 0.38 -0.07 19 1 -0.01 -0.02 0.00 0.07 -0.36 -0.07 0.07 -0.38 -0.07 46 47 48 A A A Frequencies -- 2744.0357 2748.4194 2753.7101 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4778 53.1406 58.8298 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 0.02 0.03 0.01 0.01 -0.03 -0.02 -0.01 5 6 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.03 -0.02 0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 -0.21 -0.33 -0.19 -0.16 0.36 0.20 0.17 11 1 0.42 -0.24 0.21 -0.33 0.19 -0.16 -0.36 0.20 -0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 14 1 0.02 0.01 0.02 0.03 0.01 0.03 0.08 0.04 0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 19 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 49 50 51 A A A Frequencies -- 2761.0066 2761.6549 2770.5803 Red. masses -- 1.0554 1.0757 1.0578 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.2224 249.4162 21.0902 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 0.35 0.00 0.00 -0.20 0.00 10 1 -0.10 -0.06 -0.05 0.43 0.25 0.21 -0.16 -0.09 -0.08 11 1 0.10 -0.06 0.05 0.43 -0.25 0.21 -0.16 0.09 -0.08 12 1 0.00 -0.15 0.00 -0.01 -0.36 0.00 0.00 0.20 0.00 13 1 -0.23 0.11 -0.26 0.11 -0.05 0.12 0.23 -0.11 0.26 14 1 0.23 0.11 0.26 0.11 0.05 0.12 0.23 0.11 0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.56 0.12 0.03 0.22 -0.05 0.06 0.52 -0.12 19 1 0.07 -0.55 -0.12 0.03 -0.23 -0.05 0.06 -0.52 -0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.966612574.282022757.08526 X 0.99977 0.00000 0.02125 Y 0.00000 1.00000 0.00004 Z -0.02125 -0.00004 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 0.03141 Rotational constants (GHZ): 2.00534 0.70107 0.65458 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.8 (Joules/Mol) 82.55397 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.94 111.83 140.97 215.72 237.93 (Kelvin) 327.50 347.38 413.88 526.90 590.20 636.69 646.39 699.73 803.36 1019.00 1049.54 1066.65 1169.75 1180.70 1236.68 1286.71 1358.96 1375.30 1376.43 1404.54 1418.13 1474.95 1509.48 1587.71 1676.20 1716.98 1759.89 1825.54 1877.17 1890.72 1949.21 1988.31 2085.25 2204.77 2360.46 2376.86 2488.05 3882.85 3887.74 3948.05 3954.36 3961.97 3972.47 3973.40 3986.24 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 32.371 29.277 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.948 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.487 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188599D-43 -43.724460 -100.679289 Total V=0 0.613688D+17 16.787948 38.655678 Vib (Bot) 0.243508D-57 -57.613487 -132.659956 Vib (Bot) 1 0.279971D+01 0.447112 1.029514 Vib (Bot) 2 0.265055D+01 0.423335 0.974766 Vib (Bot) 3 0.209538D+01 0.321263 0.739735 Vib (Bot) 4 0.135245D+01 0.131122 0.301919 Vib (Bot) 5 0.122046D+01 0.086524 0.199229 Vib (Bot) 6 0.866175D+00 -0.062394 -0.143668 Vib (Bot) 7 0.811585D+00 -0.090666 -0.208766 Vib (Bot) 8 0.665631D+00 -0.176767 -0.407021 Vib (Bot) 9 0.498414D+00 -0.302410 -0.696324 Vib (Bot) 10 0.431226D+00 -0.365295 -0.841122 Vib (Bot) 11 0.389862D+00 -0.409089 -0.941963 Vib (Bot) 12 0.381931D+00 -0.418015 -0.962514 Vib (Bot) 13 0.342017D+00 -0.465953 -1.072895 Vib (Bot) 14 0.278798D+00 -0.554711 -1.277269 Vib (V=0) 0.792357D+03 2.898921 6.675012 Vib (V=0) 1 0.334400D+01 0.524267 1.207169 Vib (V=0) 2 0.319729D+01 0.504783 1.162305 Vib (V=0) 3 0.265421D+01 0.423935 0.976147 Vib (V=0) 4 0.194192D+01 0.288231 0.663676 Vib (V=0) 5 0.181891D+01 0.259811 0.598238 Vib (V=0) 6 0.150013D+01 0.176129 0.405551 Vib (V=0) 7 0.145324D+01 0.162338 0.373797 Vib (V=0) 8 0.133250D+01 0.124669 0.287060 Vib (V=0) 9 0.120599D+01 0.081342 0.187298 Vib (V=0) 10 0.116027D+01 0.064559 0.148653 Vib (V=0) 11 0.113403D+01 0.054624 0.125776 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 0.107248D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904717D+06 5.956513 13.715378 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007792 -0.000003550 0.000000351 2 6 -0.000007187 -0.000004137 0.000009635 3 6 0.000001525 -0.000000485 0.000001432 4 6 -0.000000428 0.000001128 0.000000280 5 6 0.000000581 -0.000000626 -0.000002064 6 6 0.000000618 -0.000000006 -0.000000730 7 6 0.000007282 0.000000376 -0.000006354 8 6 -0.000006622 0.000001571 -0.000008026 9 1 0.000000134 0.000000149 -0.000000288 10 1 0.000000830 0.000000246 -0.000001280 11 1 -0.000000444 -0.000000257 0.000001123 12 1 -0.000001522 -0.000000571 0.000002646 13 1 0.000001456 0.000000090 0.000000918 14 1 0.000002343 0.000002488 -0.000001786 15 16 0.000008076 0.000007309 0.000006915 16 8 0.000000639 -0.000001161 -0.000000937 17 8 0.000002378 -0.000001212 -0.000002336 18 1 -0.000000158 0.000000176 -0.000001106 19 1 -0.000001711 -0.000001528 0.000001609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009635 RMS 0.000003438 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015551 RMS 0.000003261 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 --- -0.06035 0.00675 0.00741 0.00815 0.00861 Eigenvalues --- 0.01019 0.01089 0.01639 0.01804 0.01923 Eigenvalues --- 0.02086 0.02223 0.02311 0.02368 0.02589 Eigenvalues --- 0.02790 0.02952 0.03024 0.03044 0.04037 Eigenvalues --- 0.05066 0.07006 0.08165 0.09093 0.10354 Eigenvalues --- 0.10933 0.11052 0.11088 0.11329 0.14041 Eigenvalues --- 0.14794 0.14975 0.16043 0.23156 0.24861 Eigenvalues --- 0.26028 0.26204 0.27013 0.27338 0.27616 Eigenvalues --- 0.27990 0.31299 0.36509 0.39520 0.42925 Eigenvalues --- 0.49753 0.52358 0.58292 0.62965 0.63744 Eigenvalues --- 0.70781 Eigenvectors required to have negative eigenvalues: R14 R19 D19 A27 D9 1 0.48194 0.33387 0.33153 0.30834 -0.27730 D21 D12 D41 R5 R1 1 0.27288 -0.21777 -0.20674 -0.12616 0.11918 Angle between quadratic step and forces= 62.97 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016801 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75870 0.00000 0.00000 0.00000 0.00000 2.75870 R2 2.75390 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59705 -0.00001 0.00000 -0.00003 -0.00003 2.59703 R4 2.75392 0.00000 0.00000 -0.00001 -0.00001 2.75391 R5 2.59700 0.00000 0.00000 0.00003 0.00003 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 2.05205 0.00000 0.00000 -0.00001 -0.00001 2.05203 R14 4.47449 0.00000 0.00000 0.00035 0.00035 4.47484 R15 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R16 2.05203 -0.00001 0.00000 0.00000 0.00000 2.05203 R17 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R18 4.68502 0.00001 0.00000 0.00025 0.00025 4.68526 R19 4.68513 0.00000 0.00000 0.00013 0.00013 4.68526 R20 2.69422 0.00000 0.00000 -0.00001 -0.00001 2.69421 R21 2.69084 0.00000 0.00000 0.00000 0.00000 2.69085 A1 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A3 2.11851 0.00000 0.00000 0.00001 0.00001 2.11851 A4 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A5 2.09117 0.00000 0.00000 -0.00002 -0.00002 2.09115 A6 2.11849 0.00000 0.00000 0.00003 0.00003 2.11851 A7 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16687 0.00000 0.00000 0.00002 0.00002 2.16689 A20 1.59462 -0.00001 0.00000 -0.00021 -0.00021 1.59440 A21 2.11518 0.00000 0.00000 0.00003 0.00003 2.11521 A22 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A23 1.97777 0.00001 0.00000 0.00012 0.00012 1.97789 A24 2.16691 0.00000 0.00000 -0.00002 -0.00002 2.16689 A25 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A26 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A27 1.24614 -0.00002 0.00000 -0.00027 -0.00027 1.24588 A28 1.18669 0.00000 0.00000 -0.00007 -0.00007 1.18662 A29 1.86937 0.00000 0.00000 0.00003 0.00003 1.86940 A30 1.98249 0.00000 0.00000 -0.00007 -0.00007 1.98242 A31 0.91251 0.00000 0.00000 -0.00009 -0.00009 0.91243 A32 1.47356 0.00000 0.00000 0.00009 0.00009 1.47366 A33 2.43135 0.00000 0.00000 -0.00010 -0.00010 2.43125 A34 1.47356 0.00000 0.00000 0.00010 0.00010 1.47366 A35 2.43130 0.00000 0.00000 -0.00005 -0.00005 2.43125 A36 2.24417 0.00000 0.00000 0.00002 0.00002 2.24419 D1 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D2 -2.96250 0.00000 0.00000 0.00005 0.00005 -2.96244 D3 2.96230 0.00000 0.00000 0.00015 0.00015 2.96244 D4 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D5 -0.02520 0.00000 0.00000 -0.00014 -0.00014 -0.02534 D6 3.13361 0.00000 0.00000 -0.00020 -0.00020 3.13341 D7 -2.98468 0.00000 0.00000 -0.00015 -0.00015 -2.98483 D8 0.17413 0.00000 0.00000 -0.00021 -0.00021 0.17392 D9 0.64315 0.00000 0.00000 -0.00025 -0.00025 0.64290 D10 -0.79316 0.00000 0.00000 -0.00007 -0.00007 -0.79322 D11 -2.86150 0.00000 0.00000 -0.00007 -0.00007 -2.86157 D12 -2.68384 0.00000 0.00000 -0.00024 -0.00024 -2.68408 D13 2.16303 0.00000 0.00000 -0.00006 -0.00006 2.16298 D14 0.09469 0.00000 0.00000 -0.00006 -0.00006 0.09463 D15 0.02536 0.00000 0.00000 -0.00002 -0.00002 0.02534 D16 -3.13335 0.00000 0.00000 -0.00006 -0.00006 -3.13341 D17 2.98477 0.00000 0.00000 0.00006 0.00006 2.98483 D18 -0.17394 0.00000 0.00000 0.00002 0.00002 -0.17392 D19 -0.64279 0.00000 0.00000 -0.00012 -0.00012 -0.64290 D20 2.86160 0.00000 0.00000 -0.00002 -0.00002 2.86157 D21 2.68428 0.00000 0.00000 -0.00020 -0.00020 2.68408 D22 -0.09452 0.00000 0.00000 -0.00011 -0.00011 -0.09463 D23 -0.02591 0.00000 0.00000 -0.00010 -0.00010 -0.02600 D24 3.12077 0.00000 0.00000 -0.00009 -0.00009 3.12068 D25 3.13354 0.00000 0.00000 -0.00006 -0.00006 3.13348 D26 -0.00297 0.00000 0.00000 -0.00005 -0.00005 -0.00302 D27 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D28 -3.13684 0.00000 0.00000 0.00014 0.00014 -3.13670 D29 3.13661 0.00000 0.00000 0.00009 0.00009 3.13670 D30 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D31 0.02597 0.00000 0.00000 0.00003 0.00003 0.02600 D32 -3.13358 0.00000 0.00000 0.00009 0.00009 -3.13348 D33 -3.12066 0.00000 0.00000 -0.00002 -0.00002 -3.12068 D34 0.00298 0.00000 0.00000 0.00004 0.00004 0.00302 D35 1.34665 0.00001 0.00000 0.00015 0.00015 1.34680 D36 2.68129 0.00001 0.00000 0.00022 0.00022 2.68151 D37 -1.02196 0.00000 0.00000 0.00021 0.00021 -1.02176 D38 -2.75390 0.00000 0.00000 0.00011 0.00011 -2.75379 D39 -1.41925 0.00000 0.00000 0.00018 0.00018 -1.41907 D40 1.16068 0.00000 0.00000 0.00017 0.00017 1.16084 D41 1.51439 0.00000 0.00000 0.00012 0.00012 1.51451 D42 -1.96024 0.00000 0.00000 0.00003 0.00003 -1.96021 D43 -1.69476 -0.00001 0.00000 -0.00015 -0.00015 -1.69491 D44 -2.10900 0.00000 0.00000 -0.00011 -0.00011 -2.10911 D45 2.65127 0.00000 0.00000 -0.00015 -0.00015 2.65112 D46 0.06919 0.00000 0.00000 -0.00033 -0.00033 0.06886 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000912 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-8.343036D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3678 -DE/DX = 0.0 ! ! R15 R(7,18) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,19) 1.084 -DE/DX = 0.0 ! ! R18 R(13,15) 2.4792 -DE/DX = 0.0 ! ! R19 R(14,15) 2.4793 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R21 R(15,17) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9777 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.814 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3815 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9771 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.815 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3804 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4124 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1425 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5941 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5941 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7818 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6236 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4124 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1426 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4374 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1528 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3648 -DE/DX = 0.0 ! ! A21 A(1,7,18) 121.1907 -DE/DX = 0.0 ! ! A22 A(13,7,18) 111.7793 -DE/DX = 0.0 ! ! A23 A(15,7,18) 113.3178 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.155 -DE/DX = 0.0 ! ! A25 A(2,8,19) 121.193 -DE/DX = 0.0 ! ! A26 A(14,8,19) 111.7792 -DE/DX = 0.0 ! ! A27 A(8,14,15) 71.3988 -DE/DX = 0.0 ! ! A28 A(7,15,14) 67.9923 -DE/DX = 0.0 ! ! A29 A(7,15,16) 107.1071 -DE/DX = 0.0 ! ! A30 A(7,15,17) 113.5882 -DE/DX = 0.0 ! ! A31 A(13,15,14) 52.2833 -DE/DX = 0.0 ! ! A32 A(13,15,16) 84.429 -DE/DX = 0.0 ! ! A33 A(13,15,17) 139.3062 -DE/DX = 0.0 ! ! A34 A(14,15,16) 84.4286 -DE/DX = 0.0 ! ! A35 A(14,15,17) 139.3032 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5812 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0077 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7385 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7271 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0036 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4439 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5424 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0095 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9769 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.85 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4445 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -163.9519 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7729 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9327 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 5.4253 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4532 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5277 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0148 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9661 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8289 -DE/DX = 0.0 ! ! D20 D(1,2,8,19) 163.9574 -DE/DX = 0.0 ! ! D21 D(3,2,8,14) 153.7981 -DE/DX = 0.0 ! ! D22 D(3,2,8,19) -5.4157 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -1.4843 -DE/DX = 0.0 ! ! D24 D(2,3,4,10) 178.8069 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) 179.5387 -DE/DX = 0.0 ! ! D26 D(9,3,4,10) -0.17 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -0.0053 -DE/DX = 0.0 ! ! D28 D(3,4,5,11) -179.7275 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) 179.7144 -DE/DX = 0.0 ! ! D30 D(10,4,5,11) -0.0078 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.488 -DE/DX = 0.0 ! ! D32 D(4,5,6,12) -179.5407 -DE/DX = 0.0 ! ! D33 D(11,5,6,1) -178.8006 -DE/DX = 0.0 ! ! D34 D(11,5,6,12) 0.1707 -DE/DX = 0.0 ! ! D35 D(1,7,15,14) 77.1571 -DE/DX = 0.0 ! ! D36 D(1,7,15,16) 153.6267 -DE/DX = 0.0 ! ! D37 D(1,7,15,17) -58.5543 -DE/DX = 0.0 ! ! D38 D(18,7,15,14) -157.7867 -DE/DX = 0.0 ! ! D39 D(18,7,15,16) -81.3172 -DE/DX = 0.0 ! ! D40 D(18,7,15,17) 66.5019 -DE/DX = 0.0 ! ! D41 D(2,8,14,15) 86.768 -DE/DX = 0.0 ! ! D42 D(19,8,14,15) -112.3134 -DE/DX = 0.0 ! ! D43 D(8,14,15,7) -97.1029 -DE/DX = 0.0 ! ! D44 D(8,14,15,13) -120.8368 -DE/DX = 0.0 ! ! D45 D(8,14,15,16) 151.9068 -DE/DX = 0.0 ! ! 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STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 21 10:35:06 2018.