Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8696. 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 05-Dec-2017 ****************************************** %chk=H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_ts.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.21111 0.84916 -1.22021 C -1.36052 0.20456 -0.40667 C -0.58242 0.88218 0.66401 C -0.70285 2.18857 0.94731 H -2.40314 1.91116 -1.16564 C -1.16415 -1.25626 -0.5322 C 0.32807 0.02065 1.44971 H -1.37029 2.85562 0.42111 C 0.15872 -1.33146 1.49097 C -0.60689 -1.99469 0.46525 H 0.67976 -1.94864 2.22272 H -0.61659 -3.08117 0.44614 H -2.77138 0.35817 -2.0028 H -0.13594 2.68425 1.72208 O 2.20065 1.23191 -0.51 S 1.63296 -0.06755 -0.45422 O 0.64382 -0.82251 -1.26918 H 0.9705 0.53139 2.17088 H -1.58535 -1.72883 -1.42065 Add virtual bond connecting atoms O17 and C6 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.342 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0806 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0805 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4869 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.4793 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3422 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.4794 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0804 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.0804 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.3604 calculate D2E/DX2 analytically ! ! R11 R(6,17) 2.0 calculate D2E/DX2 analytically ! ! R12 R(6,19) 1.0909 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3633 calculate D2E/DX2 analytically ! ! R14 R(7,18) 1.0925 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.4416 calculate D2E/DX2 analytically ! ! R16 R(9,11) 1.0899 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.0867 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4191 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4875 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 123.6484 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 123.3322 calculate D2E/DX2 analytically ! ! A3 A(5,1,13) 113.0186 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 123.3199 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.4667 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 116.2098 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 123.2711 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 116.0464 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.661 calculate D2E/DX2 analytically ! ! A10 A(3,4,8) 123.6118 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 123.4242 calculate D2E/DX2 analytically ! ! A12 A(8,4,14) 112.9626 calculate D2E/DX2 analytically ! ! A13 A(2,6,10) 121.8825 calculate D2E/DX2 analytically ! ! A14 A(2,6,17) 86.394 calculate D2E/DX2 analytically ! ! A15 A(2,6,19) 116.4642 calculate D2E/DX2 analytically ! ! A16 A(10,6,17) 91.0089 calculate D2E/DX2 analytically ! ! A17 A(10,6,19) 121.3418 calculate D2E/DX2 analytically ! ! A18 A(17,6,19) 98.2146 calculate D2E/DX2 analytically ! ! A19 A(3,7,9) 121.145 calculate D2E/DX2 analytically ! ! A20 A(3,7,18) 116.1183 calculate D2E/DX2 analytically ! ! A21 A(9,7,18) 121.1114 calculate D2E/DX2 analytically ! ! A22 A(7,9,10) 120.0487 calculate D2E/DX2 analytically ! ! A23 A(7,9,11) 121.5047 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 118.1049 calculate D2E/DX2 analytically ! ! A25 A(6,10,9) 119.3083 calculate D2E/DX2 analytically ! ! A26 A(6,10,12) 121.7456 calculate D2E/DX2 analytically ! ! A27 A(9,10,12) 118.5049 calculate D2E/DX2 analytically ! ! A28 A(15,16,17) 135.1709 calculate D2E/DX2 analytically ! ! A29 A(6,17,16) 120.6188 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -0.0885 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) 179.1963 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) 179.5542 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,6) -1.161 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 2.8223 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,7) -178.8587 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,4) -176.4907 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,7) 1.8284 calculate D2E/DX2 analytically ! ! D9 D(1,2,6,10) -162.2497 calculate D2E/DX2 analytically ! ! D10 D(1,2,6,17) 108.8059 calculate D2E/DX2 analytically ! ! D11 D(1,2,6,19) 11.42 calculate D2E/DX2 analytically ! ! D12 D(3,2,6,10) 17.0842 calculate D2E/DX2 analytically ! ! D13 D(3,2,6,17) -71.8602 calculate D2E/DX2 analytically ! ! D14 D(3,2,6,19) -169.2461 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,8) -0.2081 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,14) -179.7519 calculate D2E/DX2 analytically ! ! D17 D(7,3,4,8) -178.4524 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,14) 2.0038 calculate D2E/DX2 analytically ! ! D19 D(2,3,7,9) -20.0602 calculate D2E/DX2 analytically ! ! D20 D(2,3,7,18) 174.3196 calculate D2E/DX2 analytically ! ! D21 D(4,3,7,9) 158.306 calculate D2E/DX2 analytically ! ! D22 D(4,3,7,18) -7.3142 calculate D2E/DX2 analytically ! ! D23 D(2,6,10,9) -18.3598 calculate D2E/DX2 analytically ! ! D24 D(2,6,10,12) 169.3792 calculate D2E/DX2 analytically ! ! D25 D(17,6,10,9) 68.0209 calculate D2E/DX2 analytically ! ! D26 D(17,6,10,12) -104.2401 calculate D2E/DX2 analytically ! ! D27 D(19,6,10,9) 168.2768 calculate D2E/DX2 analytically ! ! D28 D(19,6,10,12) -3.9842 calculate D2E/DX2 analytically ! ! D29 D(2,6,17,16) 60.1576 calculate D2E/DX2 analytically ! ! D30 D(10,6,17,16) -61.7262 calculate D2E/DX2 analytically ! ! D31 D(19,6,17,16) 176.3926 calculate D2E/DX2 analytically ! ! D32 D(3,7,9,10) 20.0777 calculate D2E/DX2 analytically ! ! D33 D(3,7,9,11) -166.7622 calculate D2E/DX2 analytically ! ! D34 D(18,7,9,10) -175.0192 calculate D2E/DX2 analytically ! ! D35 D(18,7,9,11) -1.859 calculate D2E/DX2 analytically ! ! D36 D(7,9,10,6) -0.544 calculate D2E/DX2 analytically ! ! D37 D(7,9,10,12) 171.9684 calculate D2E/DX2 analytically ! ! D38 D(11,9,10,6) -173.9339 calculate D2E/DX2 analytically ! ! D39 D(11,9,10,12) -1.4214 calculate D2E/DX2 analytically ! ! D40 D(15,16,17,6) -110.6001 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.211108 0.849159 -1.220214 2 6 0 -1.360523 0.204562 -0.406671 3 6 0 -0.582416 0.882179 0.664010 4 6 0 -0.702846 2.188566 0.947313 5 1 0 -2.403139 1.911164 -1.165644 6 6 0 -1.164145 -1.256261 -0.532205 7 6 0 0.328071 0.020649 1.449706 8 1 0 -1.370290 2.855620 0.421105 9 6 0 0.158723 -1.331459 1.490968 10 6 0 -0.606894 -1.994693 0.465247 11 1 0 0.679757 -1.948636 2.222716 12 1 0 -0.616585 -3.081171 0.446137 13 1 0 -2.771375 0.358169 -2.002803 14 1 0 -0.135944 2.684250 1.722075 15 8 0 2.200652 1.231908 -0.510003 16 16 0 1.632963 -0.067554 -0.454217 17 8 0 0.643815 -0.822506 -1.269180 18 1 0 0.970504 0.531388 2.170875 19 1 0 -1.585348 -1.728833 -1.420646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341958 0.000000 3 C 2.490789 1.486934 0.000000 4 C 2.960919 2.490398 1.342167 0.000000 5 H 1.080606 2.139060 2.778754 2.726268 0.000000 6 C 2.449955 1.479299 2.518385 3.777380 3.459614 7 C 3.776550 2.516209 1.479371 2.452560 4.227719 8 H 2.725214 2.777304 2.138742 1.080434 2.115785 9 C 4.209715 2.875500 2.476558 3.664483 4.912772 10 C 3.674476 2.482926 2.883834 4.212036 4.598045 11 H 5.295142 3.963922 3.469317 4.544742 5.990266 12 H 4.557052 3.475164 3.969481 5.294218 5.541933 13 H 1.080470 2.135822 3.489702 4.041330 1.802284 14 H 4.041154 3.489987 2.136890 1.080434 3.751900 15 O 4.484922 3.707842 3.040738 3.386631 4.699590 16 S 4.025419 3.006205 2.657128 3.537000 4.550997 17 O 3.308693 2.411673 2.854264 3.974027 4.094826 18 H 4.660807 3.490594 2.192090 2.653949 4.941418 19 H 2.660412 2.194700 3.488416 4.661765 3.739437 6 7 8 9 10 6 C 0.000000 7 C 2.790193 0.000000 8 H 4.225975 3.461143 0.000000 9 C 2.418442 1.363296 4.584116 0.000000 10 C 1.360412 2.430005 4.910220 1.441580 0.000000 11 H 3.386583 2.144600 5.525339 1.089880 2.178598 12 H 2.141792 3.394232 5.984495 2.180428 1.086689 13 H 2.711500 4.651914 3.751750 4.862793 4.038838 14 H 4.654740 2.717400 1.801527 4.033133 4.867640 15 O 4.184894 2.968867 4.031753 3.839820 4.386842 16 S 3.040218 2.309859 4.281433 2.748561 3.094550 17 O 2.000000 2.864079 4.521316 2.848292 2.438553 18 H 3.880600 1.092547 3.734042 2.142769 3.431973 19 H 1.090900 3.867917 4.945251 3.417190 2.141179 11 12 13 14 15 11 H 0.000000 12 H 2.473736 0.000000 13 H 5.923400 4.740199 0.000000 14 H 4.730713 5.924450 5.121608 0.000000 15 O 4.460576 5.239626 5.264307 3.542761 0.000000 16 S 3.407792 3.866910 4.688022 3.929085 1.419149 17 O 3.669169 3.103626 3.687238 4.674716 2.687137 18 H 2.497547 4.306293 5.608142 2.461801 3.031683 19 H 4.295707 2.500440 2.470049 5.608277 4.891734 16 17 18 19 16 S 0.000000 17 O 1.487458 0.000000 18 H 2.772849 3.711298 0.000000 19 H 3.748515 2.411129 4.953787 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.369195 0.749709 -1.045155 2 6 0 -1.443903 0.143099 -0.285741 3 6 0 -0.613851 0.859582 0.718569 4 6 0 -0.754570 2.165803 0.993154 5 1 0 -2.589799 1.806148 -0.990560 6 6 0 -1.211571 -1.312853 -0.406386 7 6 0 0.375944 0.037550 1.448712 8 1 0 -1.477755 2.804618 0.507093 9 6 0 0.251985 -1.318282 1.518930 10 6 0 -0.562899 -2.019350 0.558398 11 1 0 0.842097 -1.908612 2.219726 12 1 0 -0.540167 -3.105791 0.553750 13 1 0 -2.967588 0.230563 -1.779886 14 1 0 -0.150258 2.689724 1.719549 15 8 0 2.067567 1.275473 -0.653698 16 16 0 1.545833 -0.039512 -0.541481 17 8 0 0.525748 -0.835853 -1.274829 18 1 0 1.051328 0.577998 2.116119 19 1 0 -1.679327 -1.810973 -1.256764 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3110465 1.1191895 0.9431881 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.477129750131 1.416745313708 -1.975057561107 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 -2.728581448997 0.270417082561 -0.539971864579 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 -1.160010876860 1.624374690193 1.357898920247 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 -1.425931004741 4.092774007238 1.876788793252 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 H5 Shell 5 S 6 bf 17 - 17 -4.894009990224 3.413124330104 -1.871887049606 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 C6 Shell 6 SP 6 bf 18 - 21 -2.289537792159 -2.480931790207 -0.767957575403 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 22 - 25 0.710430287753 0.070959907834 2.737669221565 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 H8 Shell 8 S 6 bf 26 - 26 -2.792552841668 5.299960120906 0.958266079024 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 C9 Shell 9 SP 6 bf 27 - 30 0.476181771239 -2.491191687517 2.870360831939 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 C10 Shell 10 SP 6 bf 31 - 34 -1.063725544080 -3.816017712154 1.055219485159 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 H11 Shell 11 S 6 bf 35 - 35 1.591333404235 -3.606754442683 4.194674515969 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 -1.020768590214 -5.869094671384 1.046435203713 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 -5.607929318248 0.435701356330 -3.363496522752 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 -0.283945726732 5.082841749149 3.249476092650 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 O15 Shell 15 SP 6 bf 39 - 42 3.907136090344 2.410294256643 -1.235310013321 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 S16 Shell 16 SPD 6 bf 43 - 51 2.921200159047 -0.074666537805 -1.023251085112 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 O17 Shell 17 SP 6 bf 52 - 55 0.993519452324 -1.579532547600 -2.409077301638 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 1.986721100456 1.092257241293 3.998886087241 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 -3.173468775841 -3.422243621100 -2.374940031210 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 350.3612394874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.130892373941E-01 A.U. after 21 cycles NFock= 20 Conv=0.54D-08 -V/T= 1.0004 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=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=9.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=1.57D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=4.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.12D-04 Max=1.06D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.48D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.20D-06 Max=8.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=3.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.90D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.42D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.45D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.00D-09 Max=4.73D-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 -- -1.16395 -1.11005 -1.06396 -1.01549 -0.99496 Alpha occ. eigenvalues -- -0.90530 -0.84529 -0.77243 -0.74594 -0.71888 Alpha occ. eigenvalues -- -0.63394 -0.60839 -0.59737 -0.58298 -0.54413 Alpha occ. eigenvalues -- -0.53652 -0.53032 -0.51915 -0.50939 -0.48986 Alpha occ. eigenvalues -- -0.47393 -0.45401 -0.43810 -0.43281 -0.42401 Alpha occ. eigenvalues -- -0.39893 -0.37081 -0.34562 -0.31313 Alpha virt. eigenvalues -- -0.03189 -0.01266 0.01848 0.02999 0.04275 Alpha virt. eigenvalues -- 0.08731 0.10807 0.13502 0.13674 0.15026 Alpha virt. eigenvalues -- 0.16328 0.17869 0.19011 0.19597 0.20642 Alpha virt. eigenvalues -- 0.21061 0.21346 0.21580 0.21859 0.22350 Alpha virt. eigenvalues -- 0.22590 0.22748 0.23731 0.28221 0.29203 Alpha virt. eigenvalues -- 0.29634 0.30579 0.33176 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16395 -1.11005 -1.06396 -1.01549 -0.99496 1 1 C 1S 0.03055 -0.12739 -0.13948 -0.35308 0.26444 2 1PX 0.01951 -0.05526 -0.04378 -0.08393 0.04780 3 1PY -0.00814 0.03684 0.02438 0.02388 -0.08872 4 1PZ 0.01313 -0.04443 -0.04326 -0.07536 0.02515 5 2 C 1S 0.10090 -0.30119 -0.22474 -0.33238 0.27319 6 1PX 0.03957 -0.04990 0.00592 0.07380 -0.10237 7 1PY -0.00564 0.04005 -0.01409 -0.14767 -0.12486 8 1PZ 0.01857 -0.03526 -0.02478 0.04571 -0.12992 9 3 C 1S 0.13999 -0.28085 -0.23797 -0.27532 -0.32764 10 1PX 0.03355 0.00079 0.01723 0.10039 -0.10151 11 1PY -0.03357 0.07394 0.00323 -0.13445 -0.10908 12 1PZ -0.01316 0.01574 0.00000 0.06878 -0.13050 13 4 C 1S 0.05245 -0.11300 -0.14932 -0.29954 -0.33307 14 1PX 0.01121 -0.00413 -0.00276 0.01829 -0.04451 15 1PY -0.03499 0.07138 0.06878 0.08773 0.10669 16 1PZ -0.00926 0.01580 0.01590 0.04805 -0.00916 17 5 H 1S 0.01093 -0.04260 -0.05393 -0.15195 0.07200 18 6 C 1S 0.08118 -0.30602 -0.14955 0.08402 0.40063 19 1PX 0.02706 -0.05801 0.01937 0.08298 -0.01914 20 1PY 0.02623 -0.04823 -0.03029 -0.12851 0.02109 21 1PZ 0.02507 -0.07270 -0.04265 0.09460 0.00556 22 7 C 1S 0.15484 -0.27805 -0.16765 0.17476 -0.35192 23 1PX -0.00609 0.07043 0.04911 0.03039 0.02909 24 1PY -0.00948 0.06586 -0.00167 -0.18163 -0.05211 25 1PZ -0.05777 0.05335 0.01282 0.02925 0.00123 26 8 H 1S 0.01539 -0.03923 -0.05631 -0.13667 -0.10426 27 9 C 1S 0.10792 -0.29334 -0.13256 0.39194 -0.12804 28 1PX -0.00434 0.04452 0.02844 -0.02445 -0.05251 29 1PY 0.04175 -0.06109 -0.03663 0.00715 -0.12617 30 1PZ -0.03591 0.07901 0.01701 -0.05295 -0.04952 31 10 C 1S 0.07939 -0.28819 -0.12292 0.33194 0.20644 32 1PX 0.01092 -0.00934 0.01531 0.04982 -0.08402 33 1PY 0.04351 -0.11486 -0.04573 0.05531 0.02667 34 1PZ -0.00281 0.01944 -0.00331 0.04248 -0.11326 35 11 H 1S 0.02921 -0.08623 -0.04035 0.15375 -0.05453 36 12 H 1S 0.01875 -0.08235 -0.03560 0.12527 0.08130 37 13 H 1S 0.00843 -0.04268 -0.04677 -0.12261 0.12364 38 14 H 1S 0.01876 -0.03563 -0.05148 -0.09776 -0.14549 39 15 O 1S 0.52392 0.40315 -0.29625 0.05475 0.09836 40 1PX -0.12383 -0.03929 0.00752 0.00252 0.00019 41 1PY -0.25223 -0.13381 0.04952 -0.01213 -0.02205 42 1PZ 0.01144 0.00652 -0.03238 0.01044 -0.01299 43 16 S 1S 0.60448 0.06674 0.18729 -0.00955 -0.00868 44 1PX -0.04740 0.18591 -0.21379 0.03913 0.03393 45 1PY 0.18887 0.23234 -0.25734 0.02416 0.02909 46 1PZ -0.08574 -0.01960 -0.16272 0.05816 -0.04801 47 1D 0 -0.04508 -0.02095 0.00402 -0.00011 -0.01090 48 1D+1 0.01732 -0.00870 0.04249 -0.01064 0.00193 49 1D-1 0.01105 -0.01265 0.03481 -0.00841 -0.00496 50 1D+2 -0.04042 -0.03695 0.02540 -0.00579 -0.00658 51 1D-2 0.07667 0.01647 0.02710 -0.00146 0.00870 52 17 O 1S 0.29229 -0.26235 0.63734 -0.11904 0.03051 53 1PX 0.10747 0.00436 0.17108 -0.02903 -0.05414 54 1PY 0.12440 -0.01807 0.11467 -0.03975 -0.01440 55 1PZ 0.09541 -0.08502 0.09391 0.00737 0.00915 56 18 H 1S 0.05371 -0.07796 -0.06280 0.05142 -0.16524 57 19 H 1S 0.01936 -0.09467 -0.05045 0.01071 0.18092 6 7 8 9 10 O O O O O Eigenvalues -- -0.90530 -0.84529 -0.77243 -0.74594 -0.71888 1 1 C 1S 0.37699 0.27351 0.17471 0.11657 -0.23204 2 1PX 0.02316 -0.04922 -0.12150 -0.06193 0.12831 3 1PY -0.02276 0.08016 -0.03341 0.04305 -0.14554 4 1PZ 0.01634 -0.02171 -0.13270 -0.04589 0.08814 5 2 C 1S 0.14518 -0.14809 -0.22799 -0.09610 0.18343 6 1PX -0.14004 -0.15244 -0.15382 -0.03963 0.00815 7 1PY 0.11195 0.16966 -0.17073 0.04195 -0.18711 8 1PZ -0.11539 -0.08989 -0.20688 -0.01660 -0.04215 9 3 C 1S -0.15282 -0.14076 -0.22683 -0.00172 -0.19701 10 1PX 0.01693 -0.09591 0.18293 0.08890 -0.12901 11 1PY -0.17546 0.25186 0.12942 -0.00487 0.08539 12 1PZ -0.03450 0.00258 0.21357 0.02309 -0.10081 13 4 C 1S -0.33704 0.31280 0.18338 -0.04536 0.24264 14 1PX -0.01519 -0.04852 0.06772 0.03028 -0.06306 15 1PY 0.03955 0.08279 0.13281 -0.01287 0.21034 16 1PZ -0.00144 -0.01573 0.10490 0.00404 0.00446 17 5 H 1S 0.15383 0.18319 0.08070 0.08410 -0.19774 18 6 C 1S -0.30062 -0.18888 0.25953 0.00033 0.14057 19 1PX -0.06763 0.04548 -0.07336 -0.01123 -0.11867 20 1PY 0.14932 -0.14231 -0.12362 -0.12339 0.21560 21 1PZ -0.06941 0.05546 -0.14920 0.07757 -0.09314 22 7 C 1S 0.25812 -0.23095 0.27335 0.02378 -0.13966 23 1PX 0.06196 0.04624 0.14799 0.04412 0.10574 24 1PY -0.16934 -0.13034 0.05533 0.10898 -0.23521 25 1PZ 0.05742 0.06420 0.14927 -0.09007 0.06251 26 8 H 1S -0.13038 0.20122 0.08503 -0.03437 0.20359 27 9 C 1S 0.27584 0.28975 -0.07389 -0.15142 0.19544 28 1PX 0.09945 -0.02451 0.10150 -0.02613 0.12240 29 1PY 0.13769 -0.23442 0.18693 -0.00722 0.00137 30 1PZ 0.08721 -0.01330 0.08545 -0.09026 0.10918 31 10 C 1S -0.27303 0.30331 -0.09904 0.12758 -0.22790 32 1PX 0.11834 0.12006 -0.11740 -0.05390 0.03529 33 1PY 0.01469 -0.09314 -0.00293 -0.05972 0.12507 34 1PZ 0.16544 0.15172 -0.17953 -0.05969 0.05697 35 11 H 1S 0.14244 0.19225 -0.02908 -0.11087 0.17325 36 12 H 1S -0.13000 0.19104 -0.04449 0.09211 -0.18008 37 13 H 1S 0.16597 0.12854 0.18381 0.08198 -0.14961 38 14 H 1S -0.14913 0.14573 0.18714 -0.01457 0.15916 39 15 O 1S -0.04679 0.04002 0.03709 -0.47033 -0.18003 40 1PX 0.00106 0.01431 0.00883 -0.09338 -0.02937 41 1PY -0.00324 -0.00586 0.01598 -0.21834 -0.11054 42 1PZ 0.00777 -0.01923 0.01924 0.03838 -0.00230 43 16 S 1S 0.03892 -0.00555 -0.03610 0.48109 0.19924 44 1PX -0.00777 0.03700 0.01222 -0.01058 0.02113 45 1PY -0.01930 -0.02517 0.00452 -0.05361 -0.02377 46 1PZ 0.03456 -0.06439 0.04168 0.05933 -0.00685 47 1D 0 0.00781 -0.00312 0.00308 0.00886 0.00056 48 1D+1 -0.00077 0.00880 -0.00296 -0.00212 0.00225 49 1D-1 0.00087 0.00359 -0.00019 0.00486 -0.00539 50 1D+2 0.00292 -0.00772 -0.00267 0.00744 0.00384 51 1D-2 -0.00236 0.01080 -0.00045 -0.01075 0.00005 52 17 O 1S -0.04889 0.04987 0.10003 -0.46997 -0.18683 53 1PX 0.04578 0.07259 -0.06518 0.20455 0.04724 54 1PY 0.02849 -0.01053 -0.05422 0.12581 0.07624 55 1PZ -0.01043 -0.02605 -0.01892 0.14013 0.05578 56 18 H 1S 0.10779 -0.09894 0.24840 0.02706 -0.07127 57 19 H 1S -0.12529 -0.07991 0.24134 -0.00185 0.07729 11 12 13 14 15 O O O O O Eigenvalues -- -0.63394 -0.60839 -0.59737 -0.58298 -0.54413 1 1 C 1S 0.08827 -0.03216 -0.04234 -0.00091 -0.00630 2 1PX -0.16364 0.07747 0.25633 -0.05729 -0.04577 3 1PY 0.16281 0.29407 -0.12680 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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 1D-2 0.20212 52 17 O 1S 0.00000 1.90118 53 1PX 0.00000 0.00000 1.49843 54 1PY 0.00000 0.00000 0.00000 1.57102 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.64844 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 0.83140 57 19 H 1S 0.00000 0.85447 Gross orbital populations: 1 1 1 C 1S 1.12344 2 1PX 1.03560 3 1PY 1.12818 4 1PZ 1.05069 5 2 C 1S 1.09602 6 1PX 0.96587 7 1PY 0.96242 8 1PZ 0.96527 9 3 C 1S 1.08653 10 1PX 0.95504 11 1PY 0.95284 12 1PZ 0.96160 13 4 C 1S 1.12331 14 1PX 1.09800 15 1PY 1.03389 16 1PZ 1.08772 17 5 H 1S 0.84045 18 6 C 1S 1.11947 19 1PX 0.87603 20 1PY 0.96535 21 1PZ 0.96937 22 7 C 1S 1.11678 23 1PX 1.07404 24 1PY 1.01782 25 1PZ 1.08782 26 8 H 1S 0.84031 27 9 C 1S 1.10980 28 1PX 0.97008 29 1PY 0.98555 30 1PZ 0.97104 31 10 C 1S 1.10265 32 1PX 1.08055 33 1PY 1.08049 34 1PZ 1.03293 35 11 H 1S 0.86006 36 12 H 1S 0.83739 37 13 H 1S 0.84219 38 14 H 1S 0.83931 39 15 O 1S 1.87306 40 1PX 1.54736 41 1PY 1.50317 42 1PZ 1.67864 43 16 S 1S 1.89145 44 1PX 0.80113 45 1PY 0.80655 46 1PZ 0.86552 47 1D 0 0.06785 48 1D+1 0.04413 49 1D-1 0.07659 50 1D+2 0.09162 51 1D-2 0.20212 52 17 O 1S 1.90118 53 1PX 1.49843 54 1PY 1.57102 55 1PZ 1.64844 56 18 H 1S 0.83140 57 19 H 1S 0.85447 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.337912 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.989583 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.956014 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.342920 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.840451 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.930212 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 H 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 4.296453 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.840314 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.036470 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.296613 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.860057 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837386 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 0.842189 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839313 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.602228 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.846944 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.619072 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.831400 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 H 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.854470 Mulliken charges: 1 1 C -0.337912 2 C 0.010417 3 C 0.043986 4 C -0.342920 5 H 0.159549 6 C 0.069788 7 C -0.296453 8 H 0.159686 9 C -0.036470 10 C -0.296613 11 H 0.139943 12 H 0.162614 13 H 0.157811 14 H 0.160687 15 O -0.602228 16 S 1.153056 17 O -0.619072 18 H 0.168600 19 H 0.145530 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020552 2 C 0.010417 3 C 0.043986 4 C -0.022548 6 C 0.215318 7 C -0.127853 9 C 0.103473 10 C -0.133998 15 O -0.602228 16 S 1.153056 17 O -0.619072 APT charges: 1 1 C -0.337912 2 C 0.010417 3 C 0.043986 4 C -0.342920 5 H 0.159549 6 C 0.069788 7 C -0.296453 8 H 0.159686 9 C -0.036470 10 C -0.296613 11 H 0.139943 12 H 0.162614 13 H 0.157811 14 H 0.160687 15 O -0.602228 16 S 1.153056 17 O -0.619072 18 H 0.168600 19 H 0.145530 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.020552 2 C 0.010417 3 C 0.043986 4 C -0.022548 6 C 0.215318 7 C -0.127853 9 C 0.103473 10 C -0.133998 15 O -0.602228 16 S 1.153056 17 O -0.619072 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6196 Y= -0.8053 Z= 1.6215 Tot= 1.9136 N-N= 3.503612394874D+02 E-N=-6.290618168458D+02 KE=-3.455518730572D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.163950 -0.930515 2 O -1.110054 -1.041215 3 O -1.063959 -0.915279 4 O -1.015494 -1.021459 5 O -0.994958 -1.007302 6 O -0.905302 -0.914363 7 O -0.845292 -0.860192 8 O -0.772425 -0.777671 9 O -0.745941 -0.638867 10 O -0.718884 -0.715744 11 O -0.633943 -0.630409 12 O -0.608389 -0.580862 13 O -0.597368 -0.615256 14 O -0.582980 -0.488761 15 O -0.544131 -0.400267 16 O -0.536519 -0.457240 17 O -0.530317 -0.529301 18 O -0.519149 -0.428048 19 O -0.509389 -0.529945 20 O -0.489864 -0.490423 21 O -0.473925 -0.382173 22 O -0.454010 -0.444281 23 O -0.438102 -0.402670 24 O -0.432806 -0.360012 25 O -0.424007 -0.376051 26 O -0.398929 -0.371647 27 O -0.370810 -0.348878 28 O -0.345619 -0.278241 29 O -0.313132 -0.340523 30 V -0.031889 -0.271974 31 V -0.012659 -0.189561 32 V 0.018483 -0.107586 33 V 0.029988 -0.274977 34 V 0.042754 -0.254001 35 V 0.087312 -0.227491 36 V 0.108075 -0.046801 37 V 0.135017 -0.221061 38 V 0.136740 -0.223924 39 V 0.150261 -0.240947 40 V 0.163284 -0.193215 41 V 0.178687 -0.209627 42 V 0.190111 -0.241894 43 V 0.195970 -0.220338 44 V 0.206421 -0.198924 45 V 0.210614 -0.242156 46 V 0.213457 -0.221176 47 V 0.215803 -0.234749 48 V 0.218590 -0.221260 49 V 0.223498 -0.241956 50 V 0.225897 -0.238983 51 V 0.227477 -0.243849 52 V 0.237312 -0.250092 53 V 0.282212 -0.063674 54 V 0.292027 -0.128748 55 V 0.296339 -0.109783 56 V 0.305788 -0.110757 57 V 0.331757 -0.053281 Total kinetic energy from orbitals=-3.455518730572D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 75.831 21.859 118.867 24.770 2.761 67.048 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 -0.000097534 -0.000031061 0.000273981 2 6 -0.007745163 0.005101214 0.002518783 3 6 -0.004286626 0.002595434 0.002851449 4 6 -0.000449655 0.000020937 -0.000080013 5 1 0.000254341 0.000068247 -0.000217017 6 6 -0.004136154 0.005516984 -0.009761463 7 6 0.000486924 0.008617822 0.003427851 8 1 0.000194854 0.000036889 -0.000134335 9 6 -0.009797558 -0.016810090 -0.004675405 10 6 0.006974617 -0.006568735 0.023509419 11 1 -0.000289167 -0.000082839 0.000326298 12 1 -0.000432970 0.000277077 0.000336139 13 1 -0.000084795 0.000053921 0.000086055 14 1 -0.000046908 -0.000060528 0.000046862 15 8 -0.000155055 0.002413837 -0.002541194 16 16 -0.009617636 -0.017782503 -0.022212247 17 8 0.031321804 0.016992439 0.005239427 18 1 -0.000718851 0.000334617 0.001343649 19 1 -0.001374466 -0.000693662 -0.000338238 ------------------------------------------------------------------- Cartesian Forces: Max 0.031321804 RMS 0.007966205 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039801308 RMS 0.008033599 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02284 0.00125 0.00550 0.01046 0.01234 Eigenvalues --- 0.01694 0.01833 0.01936 0.02007 0.02045 Eigenvalues --- 0.02352 0.02894 0.03809 0.04263 0.04466 Eigenvalues --- 0.04629 0.06574 0.08333 0.08543 0.08615 Eigenvalues --- 0.09142 0.10245 0.10569 0.10741 0.10834 Eigenvalues --- 0.11014 0.14050 0.15081 0.15523 0.16282 Eigenvalues --- 0.18241 0.24159 0.26171 0.26379 0.26849 Eigenvalues --- 0.26892 0.27381 0.27933 0.28043 0.28104 Eigenvalues --- 0.31392 0.37386 0.38177 0.39927 0.41874 Eigenvalues --- 0.50628 0.61278 0.65582 0.75397 0.76608 Eigenvalues --- 0.99130 Eigenvectors required to have negative eigenvalues: R11 D23 D19 D32 D12 1 -0.73542 -0.23106 -0.22288 0.21876 0.20951 D21 D33 D24 D9 R19 1 -0.18528 0.17994 -0.17631 0.17265 0.15512 RFO step: Lambda0=5.795579759D-03 Lambda=-1.26329493D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08478680 RMS(Int)= 0.00475978 Iteration 2 RMS(Cart)= 0.00587822 RMS(Int)= 0.00173606 Iteration 3 RMS(Cart)= 0.00003536 RMS(Int)= 0.00173594 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00173594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53593 -0.00009 0.00000 -0.00262 -0.00262 2.53331 R2 2.04205 0.00001 0.00000 0.00192 0.00192 2.04397 R3 2.04179 -0.00004 0.00000 0.00048 0.00048 2.04227 R4 2.80990 0.00249 0.00000 -0.00178 -0.00185 2.80805 R5 2.79547 0.00673 0.00000 0.01789 0.01792 2.81339 R6 2.53633 -0.00001 0.00000 -0.00121 -0.00121 2.53511 R7 2.79561 0.00454 0.00000 -0.00088 -0.00098 2.79463 R8 2.04172 -0.00003 0.00000 -0.00153 -0.00153 2.04020 R9 2.04172 -0.00002 0.00000 -0.00086 -0.00086 2.04087 R10 2.57081 0.01892 0.00000 0.05471 0.05469 2.62549 R11 3.77945 0.02702 0.00000 -0.17370 -0.17370 3.60576 R12 2.06150 0.00111 0.00000 -0.00139 -0.00139 2.06012 R13 2.57626 0.01202 0.00000 0.03803 0.03812 2.61438 R14 2.06461 0.00062 0.00000 -0.00433 -0.00433 2.06029 R15 2.72419 -0.01057 0.00000 -0.06076 -0.06069 2.66351 R16 2.05958 0.00013 0.00000 0.00171 0.00171 2.06129 R17 2.05355 -0.00028 0.00000 -0.00193 -0.00193 2.05162 R18 2.68180 0.00225 0.00000 0.01229 0.01229 2.69410 R19 2.81089 -0.02786 0.00000 -0.03371 -0.03371 2.77718 A1 2.15807 -0.00005 0.00000 -0.00330 -0.00330 2.15477 A2 2.15255 0.00009 0.00000 0.00261 0.00260 2.15516 A3 1.97255 -0.00004 0.00000 0.00072 0.00072 1.97326 A4 2.15234 -0.00007 0.00000 0.00943 0.01078 2.16312 A5 2.10254 0.00061 0.00000 -0.00113 0.00021 2.10275 A6 2.02824 -0.00056 0.00000 -0.00809 -0.01096 2.01728 A7 2.15149 -0.00087 0.00000 0.00116 0.00258 2.15407 A8 2.02539 0.00106 0.00000 -0.01170 -0.01465 2.01074 A9 2.10593 -0.00025 0.00000 0.01093 0.01235 2.11828 A10 2.15743 0.00004 0.00000 0.00158 0.00158 2.15901 A11 2.15416 -0.00006 0.00000 -0.00223 -0.00223 2.15193 A12 1.97157 0.00002 0.00000 0.00065 0.00065 1.97222 A13 2.12725 -0.00351 0.00000 -0.03861 -0.04772 2.07953 A14 1.50786 0.01114 0.00000 0.11238 0.11517 1.62303 A15 2.03268 0.00207 0.00000 0.01968 0.01725 2.04993 A16 1.58841 0.01236 0.00000 0.07988 0.08311 1.67152 A17 2.11781 0.00046 0.00000 0.00188 -0.00026 2.11756 A18 1.71417 -0.01564 0.00000 -0.04512 -0.04649 1.66768 A19 2.11438 -0.00015 0.00000 -0.02397 -0.02966 2.08472 A20 2.02665 -0.00024 0.00000 0.00330 0.00207 2.02871 A21 2.11379 -0.00004 0.00000 -0.00827 -0.00921 2.10458 A22 2.09524 0.00031 0.00000 -0.00286 -0.00598 2.08927 A23 2.12066 0.00023 0.00000 -0.01741 -0.01591 2.10475 A24 2.06132 -0.00030 0.00000 0.01836 0.01981 2.08112 A25 2.08232 0.00143 0.00000 -0.01016 -0.01374 2.06858 A26 2.12486 -0.00108 0.00000 -0.02217 -0.02088 2.10398 A27 2.06830 0.00002 0.00000 0.02663 0.02775 2.09605 A28 2.35918 -0.00709 0.00000 -0.07820 -0.07820 2.28098 A29 2.10520 0.03980 0.00000 -0.00630 -0.00630 2.09889 D1 -0.00154 0.00145 0.00000 -0.01079 -0.01074 -0.01229 D2 3.12757 -0.00087 0.00000 0.01051 0.01047 3.13803 D3 3.13381 0.00125 0.00000 -0.00596 -0.00591 3.12790 D4 -0.02026 -0.00107 0.00000 0.01534 0.01530 -0.00497 D5 0.04926 -0.00313 0.00000 -0.00623 -0.00650 0.04276 D6 -3.12167 -0.00506 0.00000 0.00877 0.00793 -3.11374 D7 -3.08034 -0.00091 0.00000 -0.02673 -0.02683 -3.10717 D8 0.03191 -0.00284 0.00000 -0.01173 -0.01240 0.01951 D9 -2.83179 0.00683 0.00000 0.16276 0.16071 -2.67108 D10 1.89902 -0.01496 0.00000 -0.00442 -0.00267 1.89635 D11 0.19932 -0.00299 0.00000 -0.00954 -0.01050 0.18882 D12 0.29818 0.00467 0.00000 0.18271 0.18036 0.47854 D13 -1.25420 -0.01712 0.00000 0.01553 0.01699 -1.23721 D14 -2.95390 -0.00515 0.00000 0.01042 0.00915 -2.94475 D15 -0.00363 -0.00120 0.00000 0.00206 0.00184 -0.00180 D16 -3.13726 -0.00107 0.00000 0.00192 0.00169 -3.13557 D17 -3.11458 0.00080 0.00000 -0.01323 -0.01301 -3.12759 D18 0.03497 0.00094 0.00000 -0.01338 -0.01315 0.02182 D19 -0.35012 -0.00008 0.00000 -0.14400 -0.14342 -0.49354 D20 3.04245 0.00181 0.00000 -0.01743 -0.01694 3.02551 D21 2.76296 -0.00197 0.00000 -0.12958 -0.12948 2.63348 D22 -0.12766 -0.00009 0.00000 -0.00301 -0.00300 -0.13066 D23 -0.32044 -0.00475 0.00000 -0.20201 -0.20003 -0.52047 D24 2.95622 -0.00803 0.00000 -0.15433 -0.15269 2.80353 D25 1.18719 0.01614 0.00000 -0.01910 -0.02016 1.16703 D26 -1.81933 0.01286 0.00000 0.02857 0.02719 -1.79215 D27 2.93698 0.00547 0.00000 -0.02231 -0.02291 2.91407 D28 -0.06954 0.00219 0.00000 0.02536 0.02443 -0.04511 D29 1.04995 -0.00408 0.00000 -0.10295 -0.09893 0.95101 D30 -1.07733 0.00042 0.00000 -0.05713 -0.06087 -1.13820 D31 3.07863 -0.00056 0.00000 -0.06851 -0.06878 3.00985 D32 0.35042 0.00038 0.00000 0.13744 0.13704 0.48746 D33 -2.91055 0.00277 0.00000 0.11969 0.11944 -2.79110 D34 -3.05466 -0.00163 0.00000 0.00605 0.00640 -3.04826 D35 -0.03245 0.00076 0.00000 -0.01169 -0.01120 -0.04365 D36 -0.00950 0.00225 0.00000 0.04031 0.04083 0.03133 D37 3.00142 0.00533 0.00000 -0.00950 -0.01005 2.99137 D38 -3.03572 -0.00010 0.00000 0.05983 0.06057 -2.97515 D39 -0.02481 0.00298 0.00000 0.01002 0.00970 -0.01511 D40 -1.93034 -0.00096 0.00000 0.08462 0.08462 -1.84572 Item Value Threshold Converged? Maximum Force 0.039801 0.000450 NO RMS Force 0.008034 0.000300 NO Maximum Displacement 0.409172 0.001800 NO RMS Displacement 0.086035 0.001200 NO Predicted change in Energy=-3.469153D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.201215 0.852208 -1.210536 2 6 0 -1.327840 0.224680 -0.410191 3 6 0 -0.574105 0.893940 0.681611 4 6 0 -0.731315 2.186824 1.003207 5 1 0 -2.441834 1.903077 -1.122874 6 6 0 -1.049540 -1.227093 -0.587330 7 6 0 0.366659 0.025477 1.421708 8 1 0 -1.415645 2.851080 0.497193 9 6 0 0.107820 -1.330075 1.519053 10 6 0 -0.631571 -1.974434 0.506780 11 1 0 0.575071 -1.929698 2.301323 12 1 0 -0.720138 -3.056475 0.502242 13 1 0 -2.736431 0.360695 -2.010490 14 1 0 -0.178513 2.672614 1.793635 15 8 0 2.126533 1.230316 -0.726527 16 16 0 1.662695 -0.101978 -0.520765 17 8 0 0.699005 -0.909313 -1.281876 18 1 0 1.009204 0.521209 2.149752 19 1 0 -1.434974 -1.706557 -1.487341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340570 0.000000 3 C 2.495887 1.485954 0.000000 4 C 2.973629 2.490692 1.341525 0.000000 5 H 1.081623 2.136801 2.786205 2.743466 0.000000 6 C 2.457282 1.488783 2.516949 3.779671 3.467457 7 C 3.769107 2.503370 1.478853 2.460104 4.229410 8 H 2.743893 2.780114 2.138363 1.079627 2.139250 9 C 4.188634 2.863628 2.472362 3.652235 4.892217 10 C 3.660992 2.482284 2.874272 4.191952 4.579074 11 H 5.270665 3.951547 3.452101 4.509712 5.959614 12 H 4.517189 3.459452 3.957180 5.267189 5.495670 13 H 1.080725 2.136255 3.493911 4.054332 1.803772 14 H 4.053424 3.488579 2.134660 1.079981 3.771052 15 O 4.371114 3.611657 3.064221 3.474793 4.634617 16 S 4.039313 3.010354 2.727789 3.645873 4.607596 17 O 3.394013 2.480701 2.954287 4.105300 4.218968 18 H 4.659172 3.478938 2.191171 2.668004 4.952707 19 H 2.685335 2.213912 3.494000 4.675081 3.765111 6 7 8 9 10 6 C 0.000000 7 C 2.758765 0.000000 8 H 4.235767 3.466319 0.000000 9 C 2.405606 1.383471 4.565873 0.000000 10 C 1.389351 2.415201 4.888809 1.409466 0.000000 11 H 3.387821 2.154035 5.483947 1.090787 2.162953 12 H 2.154602 3.394844 5.948358 2.167920 1.085668 13 H 2.718834 4.639129 3.772926 4.837989 4.027395 14 H 4.651387 2.728164 1.800863 4.022300 4.843172 15 O 4.018168 3.027162 4.083061 3.958969 4.404385 16 S 2.937095 2.338622 4.385540 2.843715 3.134581 17 O 1.908084 2.879870 4.666625 2.893396 2.470669 18 H 3.845335 1.090258 3.746885 2.153491 3.408773 19 H 1.090167 3.835151 4.970997 3.400053 2.166503 11 12 13 14 15 11 H 0.000000 12 H 2.486742 0.000000 13 H 5.899463 4.696414 0.000000 14 H 4.691152 5.897755 5.134129 0.000000 15 O 4.643339 5.290556 5.104236 3.707382 0.000000 16 S 3.533789 3.931092 4.667510 4.055226 1.425655 17 O 3.727715 3.131668 3.734437 4.801980 2.631399 18 H 2.493670 4.301713 5.600282 2.483150 3.166108 19 H 4.294653 2.508327 2.498200 5.614325 4.678504 16 17 18 19 16 S 0.000000 17 O 1.469618 0.000000 18 H 2.819055 3.730775 0.000000 19 H 3.620014 2.287287 4.915831 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.339836 0.421449 -1.243655 2 6 0 -1.395431 -0.035817 -0.409308 3 6 0 -0.811486 0.762073 0.699943 4 6 0 -1.209197 2.006739 1.003783 5 1 0 -2.768173 1.412198 -1.173995 6 6 0 -0.854996 -1.414472 -0.563304 7 6 0 0.244495 0.079708 1.478590 8 1 0 -1.984272 2.535210 0.469395 9 6 0 0.230294 -1.299931 1.580517 10 6 0 -0.346706 -2.070458 0.550976 11 1 0 0.771014 -1.802874 2.383315 12 1 0 -0.239212 -3.150787 0.553983 13 1 0 -2.750729 -0.161226 -2.055827 14 1 0 -0.779665 2.586914 1.807063 15 8 0 1.830710 1.573692 -0.622753 16 16 0 1.607127 0.180445 -0.419366 17 8 0 0.830417 -0.789838 -1.203617 18 1 0 0.762576 0.685580 2.222346 19 1 0 -1.117421 -1.958712 -1.470718 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2823251 1.1082703 0.9479876 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 349.7692332094 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996246 -0.001077 0.043738 -0.074698 Ang= -9.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.970487317232E-02 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 1.0003 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 -0.000268736 -0.000091405 0.000456725 2 6 -0.001683511 0.000767486 -0.002432629 3 6 0.000228299 0.000550169 0.000114058 4 6 -0.000120789 -0.000103517 -0.000038695 5 1 -0.000032648 -0.000061395 0.000064595 6 6 -0.000585772 0.003279962 0.000642609 7 6 -0.000083014 0.002798088 0.000340507 8 1 0.000037042 -0.000020717 -0.000015695 9 6 0.000845349 -0.001805835 0.000698139 10 6 0.000472453 -0.005019135 0.000449991 11 1 -0.000279676 0.000073546 0.000214295 12 1 -0.000542422 0.000017634 0.000577892 13 1 0.000031809 0.000030148 0.000019972 14 1 -0.000037283 -0.000030307 0.000005253 15 8 -0.000317812 0.000101747 0.000512340 16 16 0.001489570 -0.000056956 0.000377580 17 8 0.001040096 -0.000145202 -0.001377506 18 1 0.000434674 -0.000043608 -0.000317513 19 1 -0.000627629 -0.000240704 -0.000291918 ------------------------------------------------------------------- Cartesian Forces: Max 0.005019135 RMS 0.001083472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003395711 RMS 0.000768413 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.02914 0.00132 0.00629 0.01056 0.01261 Eigenvalues --- 0.01696 0.01831 0.01936 0.02006 0.02068 Eigenvalues --- 0.02364 0.02890 0.03870 0.04308 0.04465 Eigenvalues --- 0.04758 0.06617 0.08256 0.08542 0.08604 Eigenvalues --- 0.09098 0.10218 0.10538 0.10732 0.10825 Eigenvalues --- 0.10971 0.13978 0.15072 0.15520 0.16243 Eigenvalues --- 0.18232 0.24153 0.26173 0.26370 0.26849 Eigenvalues --- 0.26892 0.27373 0.27933 0.28041 0.28098 Eigenvalues --- 0.31528 0.37317 0.38126 0.39949 0.41909 Eigenvalues --- 0.50630 0.61137 0.65548 0.75396 0.76602 Eigenvalues --- 0.99008 Eigenvectors required to have negative eigenvalues: R11 D23 D19 D32 D12 1 0.73778 0.22145 0.21902 -0.21894 -0.20378 D33 D21 D24 D9 R19 1 -0.18449 0.18302 0.18159 -0.17226 -0.16516 RFO step: Lambda0=1.108973061D-05 Lambda=-4.14934860D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05746332 RMS(Int)= 0.00100073 Iteration 2 RMS(Cart)= 0.00153437 RMS(Int)= 0.00010319 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00010318 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53331 -0.00020 0.00000 -0.00107 -0.00107 2.53224 R2 2.04397 -0.00005 0.00000 -0.00018 -0.00018 2.04379 R3 2.04227 -0.00004 0.00000 -0.00029 -0.00029 2.04198 R4 2.80805 0.00043 0.00000 0.00134 0.00124 2.80928 R5 2.81339 0.00064 0.00000 -0.00120 -0.00127 2.81212 R6 2.53511 -0.00015 0.00000 -0.00039 -0.00039 2.53473 R7 2.79463 0.00063 0.00000 0.00158 0.00157 2.79620 R8 2.04020 -0.00003 0.00000 -0.00006 -0.00006 2.04014 R9 2.04087 -0.00003 0.00000 0.00015 0.00015 2.04102 R10 2.62549 0.00340 0.00000 0.00552 0.00557 2.63107 R11 3.60576 0.00219 0.00000 0.00518 0.00518 3.61093 R12 2.06012 0.00057 0.00000 0.00303 0.00303 2.06315 R13 2.61438 0.00317 0.00000 0.00644 0.00648 2.62086 R14 2.06029 0.00002 0.00000 0.00072 0.00072 2.06101 R15 2.66351 0.00147 0.00000 0.00115 0.00125 2.66475 R16 2.06129 -0.00001 0.00000 -0.00042 -0.00042 2.06087 R17 2.05162 0.00002 0.00000 -0.00247 -0.00247 2.04915 R18 2.69410 -0.00008 0.00000 0.00108 0.00108 2.69517 R19 2.77718 0.00125 0.00000 0.00420 0.00420 2.78137 A1 2.15477 -0.00004 0.00000 -0.00069 -0.00069 2.15407 A2 2.15516 0.00003 0.00000 0.00058 0.00058 2.15573 A3 1.97326 0.00001 0.00000 0.00012 0.00012 1.97338 A4 2.16312 0.00005 0.00000 0.00280 0.00296 2.16608 A5 2.10275 0.00040 0.00000 0.00390 0.00406 2.10681 A6 2.01728 -0.00045 0.00000 -0.00655 -0.00705 2.01023 A7 2.15407 -0.00024 0.00000 0.00009 0.00027 2.15434 A8 2.01074 0.00021 0.00000 -0.00104 -0.00142 2.00933 A9 2.11828 0.00003 0.00000 0.00094 0.00113 2.11941 A10 2.15901 -0.00001 0.00000 -0.00021 -0.00021 2.15881 A11 2.15193 0.00000 0.00000 -0.00005 -0.00005 2.15188 A12 1.97222 0.00002 0.00000 0.00024 0.00024 1.97245 A13 2.07953 0.00158 0.00000 0.00283 0.00246 2.08199 A14 1.62303 0.00074 0.00000 0.00421 0.00416 1.62719 A15 2.04993 -0.00123 0.00000 -0.00357 -0.00349 2.04644 A16 1.67152 -0.00074 0.00000 0.01848 0.01852 1.69004 A17 2.11756 -0.00045 0.00000 -0.00509 -0.00505 2.11251 A18 1.66768 0.00039 0.00000 -0.00254 -0.00252 1.66516 A19 2.08472 0.00051 0.00000 0.00450 0.00438 2.08910 A20 2.02871 -0.00014 0.00000 -0.00047 -0.00042 2.02829 A21 2.10458 -0.00027 0.00000 -0.00244 -0.00235 2.10223 A22 2.08927 -0.00004 0.00000 -0.00014 -0.00024 2.08902 A23 2.10475 0.00003 0.00000 -0.00177 -0.00173 2.10302 A24 2.08112 0.00005 0.00000 0.00260 0.00264 2.08377 A25 2.06858 -0.00183 0.00000 -0.01103 -0.01116 2.05743 A26 2.10398 0.00119 0.00000 0.00862 0.00861 2.11259 A27 2.09605 0.00069 0.00000 0.00540 0.00539 2.10145 A28 2.28098 0.00059 0.00000 0.00119 0.00119 2.28217 A29 2.09889 -0.00071 0.00000 0.00186 0.00186 2.10075 D1 -0.01229 -0.00003 0.00000 0.00357 0.00363 -0.00865 D2 3.13803 -0.00011 0.00000 -0.01758 -0.01764 3.12039 D3 3.12790 0.00003 0.00000 0.00403 0.00409 3.13199 D4 -0.00497 -0.00006 0.00000 -0.01712 -0.01718 -0.02215 D5 0.04276 -0.00001 0.00000 -0.07602 -0.07590 -0.03314 D6 -3.11374 0.00010 0.00000 -0.07723 -0.07709 3.09235 D7 -3.10717 0.00007 0.00000 -0.05576 -0.05564 3.12037 D8 0.01951 0.00019 0.00000 -0.05697 -0.05683 -0.03732 D9 -2.67108 0.00052 0.00000 0.07763 0.07770 -2.59338 D10 1.89635 0.00074 0.00000 0.05354 0.05357 1.94992 D11 0.18882 0.00005 0.00000 0.05462 0.05466 0.24347 D12 0.47854 0.00044 0.00000 0.05813 0.05820 0.53673 D13 -1.23721 0.00066 0.00000 0.03404 0.03406 -1.20315 D14 -2.94475 -0.00003 0.00000 0.03512 0.03515 -2.90960 D15 -0.00180 0.00003 0.00000 -0.00613 -0.00612 -0.00792 D16 -3.13557 0.00003 0.00000 -0.00333 -0.00332 -3.13889 D17 -3.12759 -0.00009 0.00000 -0.00483 -0.00484 -3.13243 D18 0.02182 -0.00009 0.00000 -0.00203 -0.00204 0.01979 D19 -0.49354 -0.00014 0.00000 0.02856 0.02870 -0.46484 D20 3.02551 -0.00036 0.00000 0.02473 0.02477 3.05028 D21 2.63348 -0.00003 0.00000 0.02737 0.02753 2.66100 D22 -0.13066 -0.00025 0.00000 0.02353 0.02359 -0.10706 D23 -0.52047 -0.00027 0.00000 -0.02120 -0.02116 -0.54163 D24 2.80353 -0.00062 0.00000 -0.04027 -0.04029 2.76324 D25 1.16703 0.00043 0.00000 -0.00526 -0.00519 1.16185 D26 -1.79215 0.00008 0.00000 -0.02433 -0.02431 -1.81646 D27 2.91407 0.00033 0.00000 0.00240 0.00246 2.91653 D28 -0.04511 -0.00002 0.00000 -0.01667 -0.01667 -0.06178 D29 0.95101 0.00179 0.00000 0.07565 0.07558 1.02659 D30 -1.13820 0.00017 0.00000 0.06999 0.07008 -1.06812 D31 3.00985 0.00069 0.00000 0.07235 0.07234 3.08219 D32 0.48746 -0.00021 0.00000 0.00815 0.00812 0.49558 D33 -2.79110 0.00013 0.00000 0.01421 0.01415 -2.77695 D34 -3.04826 0.00006 0.00000 0.01268 0.01273 -3.03554 D35 -0.04365 0.00040 0.00000 0.01874 0.01876 -0.02488 D36 0.03133 0.00008 0.00000 -0.01278 -0.01281 0.01852 D37 2.99137 0.00048 0.00000 0.00655 0.00655 2.99791 D38 -2.97515 -0.00026 0.00000 -0.01842 -0.01844 -2.99359 D39 -0.01511 0.00015 0.00000 0.00092 0.00092 -0.01420 D40 -1.84572 0.00115 0.00000 -0.02630 -0.02630 -1.87202 Item Value Threshold Converged? Maximum Force 0.003396 0.000450 NO RMS Force 0.000768 0.000300 NO Maximum Displacement 0.238452 0.001800 NO RMS Displacement 0.057141 0.001200 NO Predicted change in Energy=-2.145775D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.265710 0.831244 -1.172200 2 6 0 -1.339198 0.224720 -0.417669 3 6 0 -0.568154 0.900224 0.658988 4 6 0 -0.699951 2.201234 0.957554 5 1 0 -2.540314 1.870978 -1.057090 6 6 0 -1.027353 -1.217549 -0.610234 7 6 0 0.358591 0.025869 1.411397 8 1 0 -1.370211 2.869830 0.438655 9 6 0 0.095205 -1.332310 1.508716 10 6 0 -0.624990 -1.979372 0.483490 11 1 0 0.542078 -1.926937 2.306244 12 1 0 -0.723348 -3.059256 0.479319 13 1 0 -2.814613 0.332926 -1.958341 14 1 0 -0.136791 2.690263 1.738728 15 8 0 2.197877 1.209278 -0.600344 16 16 0 1.701003 -0.122138 -0.479672 17 8 0 0.720901 -0.859467 -1.293339 18 1 0 0.997248 0.518984 2.145188 19 1 0 -1.398402 -1.692025 -1.520815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340005 0.000000 3 C 2.497940 1.486608 0.000000 4 C 2.977302 2.491281 1.341320 0.000000 5 H 1.081529 2.135815 2.788674 2.748599 0.000000 6 C 2.459042 1.488109 2.511324 3.775345 3.468102 7 C 3.769689 2.503500 1.479687 2.461442 4.231017 8 H 2.748200 2.780442 2.138034 1.079594 2.145717 9 C 4.176385 2.862309 2.479171 3.663603 4.877538 10 C 3.651415 2.486001 2.885499 4.208067 4.568046 11 H 5.252696 3.948232 3.455273 4.517013 5.936103 12 H 4.499154 3.459532 3.966591 5.282236 5.474406 13 H 1.080571 2.135937 3.495542 4.057686 1.803634 14 H 4.057308 3.489231 2.134514 1.080061 3.776871 15 O 4.515920 3.676088 3.054891 3.436339 4.805925 16 S 4.138036 3.060551 2.736940 3.637067 4.721725 17 O 3.434097 2.487221 2.927415 4.056259 4.259891 18 H 4.663632 3.480489 2.191944 2.668506 4.959518 19 H 2.690844 2.212317 3.487206 4.667721 3.770145 6 7 8 9 10 6 C 0.000000 7 C 2.748440 0.000000 8 H 4.233720 3.467433 0.000000 9 C 2.400678 1.386900 4.577166 0.000000 10 C 1.392301 2.418561 4.906335 1.410127 0.000000 11 H 3.387062 2.155892 5.491240 1.090564 2.165002 12 H 2.161349 3.399611 5.964406 2.170721 1.084362 13 H 2.723171 4.638819 3.777270 4.822917 4.012942 14 H 4.645613 2.729751 1.801044 4.035816 4.859984 15 O 4.036297 2.971621 4.070405 3.915231 4.394401 16 S 2.942940 2.323816 4.384923 2.827860 3.128457 17 O 1.910824 2.868918 4.613048 2.909741 2.494540 18 H 3.834958 1.090639 3.747478 2.155473 3.410964 19 H 1.091770 3.825709 4.964961 3.396809 2.167480 11 12 13 14 15 11 H 0.000000 12 H 2.494214 0.000000 13 H 5.878864 4.671453 0.000000 14 H 4.701220 5.914991 5.137712 0.000000 15 O 4.585387 5.283901 5.266612 3.621498 0.000000 16 S 3.515927 3.927315 4.773293 4.025964 1.426224 17 O 3.758786 3.172892 3.789972 4.746541 2.634655 18 H 2.493120 4.305736 5.603913 2.483083 3.075054 19 H 4.297328 2.515066 2.509484 5.605420 4.711480 16 17 18 19 16 S 0.000000 17 O 1.471838 0.000000 18 H 2.792167 3.714830 0.000000 19 H 3.626959 2.288305 4.905841 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.436958 0.457885 -1.142835 2 6 0 -1.433681 0.012226 -0.374437 3 6 0 -0.756512 0.827552 0.668008 4 6 0 -1.061836 2.109598 0.917556 5 1 0 -2.849212 1.454741 -1.065181 6 6 0 -0.930400 -1.381187 -0.514358 7 6 0 0.283223 0.116672 1.444586 8 1 0 -1.818608 2.660597 0.379764 9 6 0 0.206433 -1.259733 1.596593 10 6 0 -0.423983 -2.038007 0.603958 11 1 0 0.733060 -1.756682 2.412090 12 1 0 -0.375351 -3.120600 0.642272 13 1 0 -2.916758 -0.140573 -1.903934 14 1 0 -0.566674 2.700588 1.673914 15 8 0 1.936851 1.457385 -0.628705 16 16 0 1.625201 0.076871 -0.452157 17 8 0 0.750390 -0.817529 -1.227439 18 1 0 0.852431 0.720034 2.152717 19 1 0 -1.237741 -1.936929 -1.402420 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3066647 1.0960657 0.9315347 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 349.5697208609 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999533 0.013944 -0.012464 0.024152 Ang= 3.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.961165649312E-02 A.U. after 17 cycles NFock= 16 Conv=0.24D-08 -V/T= 1.0003 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 0.000004780 -0.000073829 0.000074674 2 6 -0.000355809 0.000635444 -0.000561264 3 6 0.000179297 -0.000412016 0.000350345 4 6 -0.000033719 -0.000060006 -0.000055276 5 1 0.000024485 -0.000022773 -0.000006382 6 6 -0.000622556 0.001300603 -0.000950030 7 6 0.000509922 0.000532217 0.000036483 8 1 0.000006525 -0.000003421 -0.000016931 9 6 -0.000402217 -0.001087436 -0.000250558 10 6 0.001152994 -0.000568314 0.001086036 11 1 -0.000044860 -0.000009227 -0.000018803 12 1 -0.000073045 0.000014863 -0.000010330 13 1 0.000005479 -0.000001162 0.000011453 14 1 0.000024834 -0.000000306 -0.000000812 15 8 0.000385680 0.000135779 -0.000323880 16 16 -0.000593487 0.001273462 0.000475640 17 8 -0.000044719 -0.001679706 0.000100523 18 1 -0.000108023 0.000025188 0.000105531 19 1 -0.000015561 0.000000640 -0.000046419 ------------------------------------------------------------------- Cartesian Forces: Max 0.001679706 RMS 0.000500809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001334237 RMS 0.000339285 Search for a saddle point. Step number 3 out of a maximum of 98 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 --- -0.02955 0.00044 0.00934 0.01051 0.01260 Eigenvalues --- 0.01695 0.01836 0.01937 0.02000 0.02064 Eigenvalues --- 0.02354 0.02891 0.04026 0.04383 0.04501 Eigenvalues --- 0.04796 0.06625 0.08252 0.08542 0.08606 Eigenvalues --- 0.09171 0.10222 0.10544 0.10737 0.10827 Eigenvalues --- 0.10975 0.13939 0.15075 0.15519 0.16248 Eigenvalues --- 0.18233 0.24179 0.26174 0.26375 0.26849 Eigenvalues --- 0.26892 0.27369 0.27933 0.28040 0.28099 Eigenvalues --- 0.31575 0.37314 0.38121 0.39944 0.41910 Eigenvalues --- 0.50631 0.61124 0.65552 0.75396 0.76601 Eigenvalues --- 0.98998 Eigenvectors required to have negative eigenvalues: R11 D23 D12 D32 D19 1 -0.73453 -0.22336 0.21874 0.21807 -0.20505 D9 D24 D33 D21 R19 1 0.19375 -0.18877 0.18531 -0.16893 0.16469 RFO step: Lambda0=1.132478732D-05 Lambda=-2.13865294D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04003241 RMS(Int)= 0.00051858 Iteration 2 RMS(Cart)= 0.00099065 RMS(Int)= 0.00006773 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00006773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53224 -0.00011 0.00000 -0.00024 -0.00024 2.53201 R2 2.04379 -0.00003 0.00000 0.00001 0.00001 2.04381 R3 2.04198 -0.00001 0.00000 0.00009 0.00009 2.04208 R4 2.80928 0.00047 0.00000 0.00034 0.00029 2.80957 R5 2.81212 0.00012 0.00000 -0.00170 -0.00169 2.81043 R6 2.53473 -0.00008 0.00000 0.00059 0.00059 2.53532 R7 2.79620 0.00028 0.00000 -0.00026 -0.00031 2.79589 R8 2.04014 0.00000 0.00000 0.00013 0.00013 2.04027 R9 2.04102 0.00001 0.00000 0.00017 0.00017 2.04118 R10 2.63107 0.00133 0.00000 0.00045 0.00049 2.63156 R11 3.61093 -0.00037 0.00000 0.01734 0.01734 3.62827 R12 2.06315 0.00004 0.00000 -0.00010 -0.00010 2.06304 R13 2.62086 0.00054 0.00000 0.00006 0.00007 2.62093 R14 2.06101 0.00002 0.00000 -0.00056 -0.00056 2.06045 R15 2.66475 -0.00076 0.00000 0.00139 0.00144 2.66620 R16 2.06087 -0.00003 0.00000 -0.00038 -0.00038 2.06048 R17 2.04915 -0.00001 0.00000 -0.00028 -0.00028 2.04887 R18 2.69517 0.00029 0.00000 -0.00132 -0.00132 2.69385 R19 2.78137 0.00065 0.00000 -0.00254 -0.00254 2.77883 A1 2.15407 -0.00001 0.00000 0.00018 0.00018 2.15425 A2 2.15573 0.00000 0.00000 0.00000 0.00000 2.15574 A3 1.97338 0.00001 0.00000 -0.00019 -0.00019 1.97319 A4 2.16608 0.00037 0.00000 0.00015 0.00020 2.16628 A5 2.10681 0.00028 0.00000 -0.00120 -0.00115 2.10566 A6 2.01023 -0.00065 0.00000 0.00082 0.00052 2.01075 A7 2.15434 -0.00033 0.00000 -0.00213 -0.00200 2.15234 A8 2.00933 0.00053 0.00000 0.00172 0.00141 2.01073 A9 2.11941 -0.00021 0.00000 0.00055 0.00069 2.12009 A10 2.15881 -0.00001 0.00000 0.00013 0.00013 2.15894 A11 2.15188 -0.00001 0.00000 0.00009 0.00009 2.15197 A12 1.97245 0.00001 0.00000 -0.00023 -0.00023 1.97222 A13 2.08199 0.00015 0.00000 0.00045 0.00042 2.08241 A14 1.62719 -0.00008 0.00000 0.02059 0.02060 1.64779 A15 2.04644 0.00031 0.00000 0.00015 0.00017 2.04661 A16 1.69004 -0.00012 0.00000 -0.02402 -0.02403 1.66601 A17 2.11251 -0.00042 0.00000 0.00129 0.00127 2.11378 A18 1.66516 0.00010 0.00000 -0.00167 -0.00171 1.66345 A19 2.08910 -0.00004 0.00000 0.00639 0.00616 2.09525 A20 2.02829 0.00001 0.00000 0.00031 0.00039 2.02868 A21 2.10223 0.00001 0.00000 -0.00177 -0.00171 2.10051 A22 2.08902 -0.00022 0.00000 0.00287 0.00275 2.09177 A23 2.10302 0.00012 0.00000 -0.00087 -0.00083 2.10220 A24 2.08377 0.00009 0.00000 -0.00132 -0.00127 2.08250 A25 2.05743 0.00030 0.00000 -0.00001 -0.00010 2.05732 A26 2.11259 -0.00017 0.00000 0.00076 0.00079 2.11338 A27 2.10145 -0.00013 0.00000 0.00069 0.00071 2.10216 A28 2.28217 -0.00015 0.00000 0.00650 0.00650 2.28867 A29 2.10075 -0.00023 0.00000 -0.00295 -0.00295 2.09780 D1 -0.00865 0.00006 0.00000 0.00688 0.00688 -0.00177 D2 3.12039 -0.00003 0.00000 -0.01586 -0.01586 3.10454 D3 3.13199 0.00005 0.00000 0.00579 0.00579 3.13779 D4 -0.02215 -0.00004 0.00000 -0.01694 -0.01694 -0.03909 D5 -0.03314 -0.00007 0.00000 -0.07598 -0.07600 -0.10914 D6 3.09235 -0.00007 0.00000 -0.06638 -0.06640 3.02595 D7 3.12037 0.00001 0.00000 -0.05437 -0.05437 3.06600 D8 -0.03732 0.00001 0.00000 -0.04477 -0.04477 -0.08209 D9 -2.59338 -0.00012 0.00000 0.03969 0.03967 -2.55370 D10 1.94992 0.00004 0.00000 0.05550 0.05549 2.00542 D11 0.24347 -0.00006 0.00000 0.04651 0.04649 0.28997 D12 0.53673 -0.00020 0.00000 0.01889 0.01887 0.55560 D13 -1.20315 -0.00003 0.00000 0.03469 0.03469 -1.16846 D14 -2.90960 -0.00014 0.00000 0.02571 0.02569 -2.88391 D15 -0.00792 -0.00001 0.00000 0.00004 0.00004 -0.00788 D16 -3.13889 0.00002 0.00000 0.00124 0.00124 -3.13765 D17 -3.13243 -0.00002 0.00000 -0.01016 -0.01016 3.14060 D18 0.01979 0.00001 0.00000 -0.00896 -0.00895 0.01083 D19 -0.46484 0.00000 0.00000 0.04738 0.04738 -0.41746 D20 3.05028 0.00003 0.00000 0.03394 0.03390 3.08418 D21 2.66100 0.00000 0.00000 0.05674 0.05676 2.71777 D22 -0.10706 0.00003 0.00000 0.04331 0.04329 -0.06378 D23 -0.54163 0.00006 0.00000 0.01034 0.01036 -0.53128 D24 2.76324 0.00000 0.00000 0.00030 0.00030 2.76354 D25 1.16185 -0.00008 0.00000 0.02040 0.02039 1.18224 D26 -1.81646 -0.00014 0.00000 0.01036 0.01034 -1.80612 D27 2.91653 -0.00014 0.00000 0.00347 0.00347 2.92000 D28 -0.06178 -0.00020 0.00000 -0.00657 -0.00658 -0.06836 D29 1.02659 -0.00117 0.00000 -0.06418 -0.06431 0.96228 D30 -1.06812 -0.00129 0.00000 -0.06492 -0.06475 -1.13286 D31 3.08219 -0.00086 0.00000 -0.06140 -0.06145 3.02074 D32 0.49558 -0.00006 0.00000 -0.01945 -0.01952 0.47606 D33 -2.77695 -0.00008 0.00000 -0.01362 -0.01367 -2.79062 D34 -3.03554 -0.00009 0.00000 -0.00489 -0.00494 -3.04048 D35 -0.02488 -0.00012 0.00000 0.00094 0.00091 -0.02397 D36 0.01852 -0.00016 0.00000 -0.00953 -0.00957 0.00895 D37 2.99791 -0.00011 0.00000 0.00045 0.00043 2.99835 D38 -2.99359 -0.00014 0.00000 -0.01533 -0.01538 -3.00897 D39 -0.01420 -0.00009 0.00000 -0.00535 -0.00538 -0.01957 D40 -1.87202 -0.00088 0.00000 0.00513 0.00513 -1.86689 Item Value Threshold Converged? Maximum Force 0.001334 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.120616 0.001800 NO RMS Displacement 0.039886 0.001200 NO Predicted change in Energy=-1.064426D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.295888 0.820222 -1.142361 2 6 0 -1.339865 0.223983 -0.417242 3 6 0 -0.564650 0.899168 0.656827 4 6 0 -0.663488 2.210171 0.924191 5 1 0 -2.589984 1.852171 -1.007062 6 6 0 -1.017090 -1.213038 -0.623638 7 6 0 0.334335 0.017929 1.434152 8 1 0 -1.306384 2.885678 0.380087 9 6 0 0.077924 -1.343004 1.509710 10 6 0 -0.618733 -1.985436 0.464453 11 1 0 0.509433 -1.942878 2.311482 12 1 0 -0.709397 -3.065718 0.447284 13 1 0 -2.851157 0.320845 -1.923410 14 1 0 -0.097495 2.701018 1.702292 15 8 0 2.193635 1.240643 -0.616760 16 16 0 1.702397 -0.088066 -0.457592 17 8 0 0.759799 -0.874318 -1.267327 18 1 0 0.952122 0.504916 2.189155 19 1 0 -1.371651 -1.677788 -1.545666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339880 0.000000 3 C 2.498098 1.486761 0.000000 4 C 2.977805 2.490356 1.341634 0.000000 5 H 1.081535 2.135810 2.789036 2.751234 0.000000 6 C 2.457345 1.487216 2.511117 3.773483 3.466485 7 C 3.768310 2.504608 1.479523 2.462039 4.227956 8 H 2.750104 2.778755 2.138452 1.079664 2.154054 9 C 4.165094 2.859845 2.483474 3.676626 4.864259 10 C 3.642309 2.485749 2.891517 4.220957 4.558335 11 H 5.237707 3.944759 3.459590 4.533006 5.917898 12 H 4.488257 3.459339 3.973056 5.297599 5.462359 13 H 1.080620 2.135867 3.495740 4.057620 1.803570 14 H 4.057385 3.488784 2.134923 1.080148 3.778047 15 O 4.539694 3.682258 3.057248 3.387870 4.838317 16 S 4.156943 3.058489 2.712206 3.576119 4.742464 17 O 3.496327 2.517438 2.932880 4.042594 4.326954 18 H 4.663473 3.482159 2.191816 2.668000 4.957561 19 H 2.693867 2.211579 3.484670 4.660248 3.772936 6 7 8 9 10 6 C 0.000000 7 C 2.752477 0.000000 8 H 4.229732 3.467996 0.000000 9 C 2.401482 1.386937 4.590654 0.000000 10 C 1.392562 2.421183 4.920136 1.410890 0.000000 11 H 3.387900 2.155257 5.508397 1.090361 2.164737 12 H 2.161937 3.401788 5.981640 2.171719 1.084215 13 H 2.721399 4.638140 3.777670 4.809805 4.000568 14 H 4.644937 2.730813 1.801038 4.052403 4.875119 15 O 4.040959 3.026262 3.993742 3.958956 4.414297 16 S 2.947667 2.336990 4.312496 2.843248 3.136530 17 O 1.920000 2.876649 4.595721 2.897680 2.476690 18 H 3.839397 1.090343 3.747213 2.154223 3.412336 19 H 1.091715 3.829511 4.953585 3.398333 2.168435 11 12 13 14 15 11 H 0.000000 12 H 2.494303 0.000000 13 H 5.861085 4.655764 0.000000 14 H 4.722843 5.933355 5.137469 0.000000 15 O 4.641761 5.301370 5.291813 3.572111 0.000000 16 S 3.539952 3.937252 4.801113 3.960265 1.425523 17 O 3.743311 3.146531 3.859776 4.726163 2.636699 18 H 2.490509 4.306296 5.604641 2.482256 3.155283 19 H 4.299574 2.517296 2.515187 5.598807 4.700145 16 17 18 19 16 S 0.000000 17 O 1.470494 0.000000 18 H 2.814216 3.726465 0.000000 19 H 3.627793 2.294802 4.910499 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.441370 0.579724 -1.106478 2 6 0 -1.433452 0.083667 -0.376200 3 6 0 -0.712043 0.846571 0.676418 4 6 0 -0.920769 2.150098 0.915656 5 1 0 -2.821637 1.585659 -0.991541 6 6 0 -0.990474 -1.324927 -0.553533 7 6 0 0.263699 0.062945 1.465623 8 1 0 -1.622351 2.755889 0.362055 9 6 0 0.124873 -1.312828 1.573195 10 6 0 -0.520883 -2.035762 0.548023 11 1 0 0.610988 -1.855463 2.384445 12 1 0 -0.519104 -3.119951 0.555372 13 1 0 -2.956827 0.017313 -1.871812 14 1 0 -0.393918 2.704860 1.678143 15 8 0 1.999056 1.392921 -0.626735 16 16 0 1.624033 0.031131 -0.434378 17 8 0 0.746980 -0.850690 -1.218930 18 1 0 0.842340 0.617753 2.204683 19 1 0 -1.309791 -1.838935 -1.462199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3065571 1.0988091 0.9257766 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 349.3740206970 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999702 -0.008353 0.001044 0.022919 Ang= -2.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.963254929462E-02 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 1.0003 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 0.000310794 0.000157852 -0.000333466 2 6 -0.000286360 0.000122433 0.000227769 3 6 0.000398952 -0.000323162 0.000285242 4 6 -0.000225441 -0.000114543 0.000144184 5 1 0.000036734 -0.000028159 -0.000005974 6 6 -0.000064906 -0.001287399 0.000417306 7 6 -0.000619323 -0.000299396 -0.000090637 8 1 -0.000015085 -0.000034589 0.000028913 9 6 0.000154901 0.001116421 0.000356443 10 6 -0.000905867 0.000684072 -0.000211990 11 1 0.000200735 -0.000026962 -0.000101745 12 1 0.000206280 -0.000009738 -0.000143729 13 1 -0.000008666 -0.000007463 0.000027057 14 1 -0.000014831 -0.000004330 -0.000013402 15 8 -0.000517907 -0.000147186 0.000333237 16 16 0.000574886 -0.001146641 -0.000919520 17 8 0.000769154 0.001371202 0.000029400 18 1 0.000095072 -0.000015143 -0.000159981 19 1 -0.000089124 -0.000007271 0.000130894 ------------------------------------------------------------------- Cartesian Forces: Max 0.001371202 RMS 0.000447295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001066696 RMS 0.000322820 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03012 0.00105 0.01005 0.01051 0.01258 Eigenvalues --- 0.01697 0.01836 0.01939 0.02012 0.02076 Eigenvalues --- 0.02378 0.02891 0.04084 0.04411 0.04556 Eigenvalues --- 0.04854 0.06639 0.08283 0.08542 0.08611 Eigenvalues --- 0.09206 0.10224 0.10552 0.10740 0.10829 Eigenvalues --- 0.10984 0.13954 0.15063 0.15530 0.16237 Eigenvalues --- 0.18237 0.24178 0.26173 0.26378 0.26849 Eigenvalues --- 0.26892 0.27370 0.27933 0.28040 0.28102 Eigenvalues --- 0.31711 0.37332 0.38130 0.39928 0.41901 Eigenvalues --- 0.50638 0.61146 0.65578 0.75395 0.76602 Eigenvalues --- 0.99002 Eigenvectors required to have negative eigenvalues: R11 D19 D32 D23 D21 1 -0.73384 -0.23563 0.22478 -0.21966 -0.20515 D12 D33 D24 R19 D9 1 0.19066 0.18948 -0.17920 0.16555 0.15107 RFO step: Lambda0=2.992037772D-05 Lambda=-2.46587080D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07527784 RMS(Int)= 0.00117894 Iteration 2 RMS(Cart)= 0.00209497 RMS(Int)= 0.00024435 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00024434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53201 -0.00002 0.00000 0.00037 0.00037 2.53238 R2 2.04381 -0.00004 0.00000 0.00016 0.00016 2.04396 R3 2.04208 -0.00001 0.00000 0.00010 0.00010 2.04217 R4 2.80957 -0.00009 0.00000 0.00065 0.00042 2.80999 R5 2.81043 0.00023 0.00000 0.00034 0.00024 2.81068 R6 2.53532 -0.00010 0.00000 -0.00059 -0.00059 2.53473 R7 2.79589 -0.00069 0.00000 0.00062 0.00052 2.79641 R8 2.04027 -0.00003 0.00000 -0.00010 -0.00010 2.04017 R9 2.04118 -0.00002 0.00000 -0.00025 -0.00025 2.04093 R10 2.63156 -0.00068 0.00000 -0.00079 -0.00069 2.63087 R11 3.62827 0.00096 0.00000 0.00229 0.00229 3.63057 R12 2.06304 -0.00008 0.00000 0.00059 0.00059 2.06364 R13 2.62093 -0.00077 0.00000 -0.00026 -0.00014 2.62079 R14 2.06045 -0.00006 0.00000 0.00021 0.00021 2.06066 R15 2.66620 0.00054 0.00000 -0.00076 -0.00053 2.66567 R16 2.06048 0.00002 0.00000 -0.00001 -0.00001 2.06047 R17 2.04887 -0.00001 0.00000 0.00040 0.00040 2.04927 R18 2.69385 -0.00035 0.00000 0.00137 0.00137 2.69522 R19 2.77883 -0.00098 0.00000 0.00198 0.00198 2.78081 A1 2.15425 -0.00002 0.00000 -0.00014 -0.00014 2.15411 A2 2.15574 0.00000 0.00000 -0.00022 -0.00022 2.15551 A3 1.97319 0.00002 0.00000 0.00036 0.00036 1.97356 A4 2.16628 -0.00011 0.00000 -0.00173 -0.00128 2.16500 A5 2.10566 -0.00007 0.00000 0.00137 0.00182 2.10748 A6 2.01075 0.00017 0.00000 0.00113 -0.00007 2.01068 A7 2.15234 -0.00009 0.00000 0.00077 0.00130 2.15364 A8 2.01073 0.00004 0.00000 0.00148 0.00035 2.01108 A9 2.12009 0.00005 0.00000 -0.00234 -0.00181 2.11828 A10 2.15894 -0.00002 0.00000 -0.00005 -0.00005 2.15889 A11 2.15197 0.00002 0.00000 -0.00007 -0.00007 2.15190 A12 1.97222 0.00001 0.00000 0.00014 0.00014 1.97236 A13 2.08241 -0.00038 0.00000 0.00919 0.00871 2.09112 A14 1.64779 0.00030 0.00000 -0.02141 -0.02142 1.62638 A15 2.04661 -0.00010 0.00000 -0.00264 -0.00237 2.04423 A16 1.66601 0.00014 0.00000 0.00260 0.00272 1.66872 A17 2.11378 0.00044 0.00000 -0.00446 -0.00427 2.10951 A18 1.66345 -0.00031 0.00000 0.01147 0.01143 1.67488 A19 2.09525 -0.00006 0.00000 -0.00766 -0.00832 2.08694 A20 2.02868 0.00004 0.00000 0.00012 0.00041 2.02909 A21 2.10051 0.00002 0.00000 0.00189 0.00210 2.10262 A22 2.09177 0.00017 0.00000 -0.00231 -0.00254 2.08923 A23 2.10220 -0.00009 0.00000 0.00109 0.00120 2.10339 A24 2.08250 -0.00008 0.00000 0.00095 0.00109 2.08359 A25 2.05732 0.00001 0.00000 0.00190 0.00167 2.05900 A26 2.11338 -0.00009 0.00000 -0.00081 -0.00070 2.11268 A27 2.10216 0.00006 0.00000 -0.00170 -0.00158 2.10058 A28 2.28867 0.00002 0.00000 -0.00748 -0.00748 2.28119 A29 2.09780 0.00075 0.00000 -0.00388 -0.00388 2.09392 D1 -0.00177 -0.00001 0.00000 -0.00491 -0.00491 -0.00668 D2 3.10454 0.00004 0.00000 0.02268 0.02268 3.12721 D3 3.13779 0.00000 0.00000 -0.00527 -0.00527 3.13252 D4 -0.03909 0.00005 0.00000 0.02232 0.02232 -0.01677 D5 -0.10914 0.00020 0.00000 0.13542 0.13541 0.02627 D6 3.02595 0.00016 0.00000 0.12173 0.12172 -3.13551 D7 3.06600 0.00016 0.00000 0.10917 0.10917 -3.10801 D8 -0.08209 0.00012 0.00000 0.09548 0.09548 0.01340 D9 -2.55370 -0.00009 0.00000 -0.09301 -0.09309 -2.64679 D10 2.00542 -0.00036 0.00000 -0.08513 -0.08507 1.92035 D11 0.28997 -0.00015 0.00000 -0.08636 -0.08636 0.20361 D12 0.55560 -0.00005 0.00000 -0.06782 -0.06785 0.48775 D13 -1.16846 -0.00032 0.00000 -0.05994 -0.05983 -1.22830 D14 -2.88391 -0.00012 0.00000 -0.06117 -0.06112 -2.94503 D15 -0.00788 0.00001 0.00000 0.00005 0.00005 -0.00782 D16 -3.13765 -0.00002 0.00000 -0.00191 -0.00190 -3.13955 D17 3.14060 0.00005 0.00000 0.01455 0.01455 -3.12803 D18 0.01083 0.00002 0.00000 0.01260 0.01259 0.02342 D19 -0.41746 -0.00012 0.00000 -0.07467 -0.07467 -0.49214 D20 3.08418 -0.00014 0.00000 -0.05849 -0.05857 3.02561 D21 2.71777 -0.00015 0.00000 -0.08807 -0.08804 2.62972 D22 -0.06378 -0.00017 0.00000 -0.07189 -0.07194 -0.13572 D23 -0.53128 -0.00008 0.00000 0.00872 0.00892 -0.52236 D24 2.76354 0.00004 0.00000 0.01336 0.01345 2.77699 D25 1.18224 0.00028 0.00000 -0.01298 -0.01289 1.16936 D26 -1.80612 0.00040 0.00000 -0.00834 -0.00835 -1.81447 D27 2.92000 0.00009 0.00000 0.00136 0.00148 2.92149 D28 -0.06836 0.00021 0.00000 0.00600 0.00602 -0.06234 D29 0.96228 0.00071 0.00000 0.00247 0.00228 0.96456 D30 -1.13286 0.00103 0.00000 -0.00391 -0.00368 -1.13654 D31 3.02074 0.00061 0.00000 -0.00177 -0.00181 3.01893 D32 0.47606 -0.00002 0.00000 0.01651 0.01628 0.49234 D33 -2.79062 -0.00002 0.00000 0.01409 0.01398 -2.77664 D34 -3.04048 0.00000 0.00000 -0.00082 -0.00099 -3.04147 D35 -0.02397 0.00000 0.00000 -0.00323 -0.00328 -0.02725 D36 0.00895 0.00025 0.00000 0.01529 0.01528 0.02424 D37 2.99835 0.00011 0.00000 0.01076 0.01086 3.00920 D38 -3.00897 0.00026 0.00000 0.01767 0.01754 -2.99143 D39 -0.01957 0.00012 0.00000 0.01314 0.01312 -0.00646 D40 -1.86689 0.00107 0.00000 0.02657 0.02657 -1.84032 Item Value Threshold Converged? Maximum Force 0.001067 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.228483 0.001800 NO RMS Displacement 0.075264 0.001200 NO Predicted change in Energy=-1.225401D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.219668 0.848953 -1.203950 2 6 0 -1.329272 0.227343 -0.418713 3 6 0 -0.570287 0.896372 0.670994 4 6 0 -0.726506 2.188899 0.993669 5 1 0 -2.469076 1.897055 -1.108139 6 6 0 -1.044708 -1.222307 -0.591159 7 6 0 0.369339 0.025635 1.411749 8 1 0 -1.409316 2.854355 0.487218 9 6 0 0.108588 -1.332716 1.513123 10 6 0 -0.628469 -1.980516 0.499750 11 1 0 0.566316 -1.926787 2.304601 12 1 0 -0.734259 -3.059762 0.503775 13 1 0 -2.760590 0.355783 -1.998957 14 1 0 -0.173033 2.673667 1.784300 15 8 0 2.144060 1.231007 -0.689239 16 16 0 1.680272 -0.105034 -0.504623 17 8 0 0.719299 -0.903328 -1.282243 18 1 0 1.015276 0.520398 2.137740 19 1 0 -1.434101 -1.702520 -1.491323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340075 0.000000 3 C 2.497623 1.486983 0.000000 4 C 2.975653 2.491154 1.341323 0.000000 5 H 1.081619 2.135977 2.787845 2.745782 0.000000 6 C 2.458894 1.487346 2.511355 3.774818 3.467925 7 C 3.771298 2.505305 1.479797 2.460767 4.231861 8 H 2.745606 2.779984 2.138093 1.079609 2.141186 9 C 4.190816 2.869358 2.477678 3.656362 4.893545 10 C 3.666115 2.491854 2.882567 4.199712 4.583524 11 H 5.270329 3.956003 3.454094 4.508747 5.956690 12 H 4.516726 3.465556 3.963060 5.271479 5.493440 13 H 1.080671 2.135964 3.495469 4.056307 1.803901 14 H 4.055604 3.489220 2.134488 1.080013 3.773743 15 O 4.410557 3.625542 3.054488 3.462641 4.679756 16 S 4.075375 3.029060 2.729452 3.646860 4.646469 17 O 3.422593 2.494142 2.952472 4.102681 4.247139 18 H 4.662585 3.481125 2.192421 2.669568 4.956976 19 H 2.685091 2.210396 3.489417 4.671083 3.764962 6 7 8 9 10 6 C 0.000000 7 C 2.751096 0.000000 8 H 4.232612 3.466992 0.000000 9 C 2.402141 1.386862 4.570348 0.000000 10 C 1.392199 2.419092 4.897536 1.410610 0.000000 11 H 3.387789 2.155907 5.483186 1.090354 2.165152 12 H 2.161366 3.400297 5.952542 2.170682 1.084426 13 H 2.723327 4.640945 3.774900 4.839206 4.030852 14 H 4.645560 2.728559 1.800962 4.025414 4.849630 15 O 4.024501 3.002783 4.079925 3.945405 4.406187 16 S 2.946405 2.325533 4.391729 2.837022 3.139503 17 O 1.921215 2.871069 4.667138 2.893340 2.480385 18 H 3.837635 1.090453 3.748363 2.155519 3.411668 19 H 1.092029 3.829719 4.967932 3.397549 2.165801 11 12 13 14 15 11 H 0.000000 12 H 2.493612 0.000000 13 H 5.899071 4.694212 0.000000 14 H 4.688446 5.901434 5.136250 0.000000 15 O 4.628608 5.302707 5.151404 3.683555 0.000000 16 S 3.528657 3.946802 4.708146 4.049085 1.426250 17 O 3.733138 3.154822 3.769438 4.795293 2.633815 18 H 2.493617 4.306769 5.603260 2.484666 3.125848 19 H 4.296627 2.512429 2.500775 5.609903 4.695972 16 17 18 19 16 S 0.000000 17 O 1.471542 0.000000 18 H 2.795616 3.716299 0.000000 19 H 3.636600 2.306416 4.910286 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.375254 0.430550 -1.212142 2 6 0 -1.408828 -0.021705 -0.401409 3 6 0 -0.794953 0.780066 0.690122 4 6 0 -1.172633 2.032017 0.988657 5 1 0 -2.799172 1.422868 -1.137989 6 6 0 -0.881230 -1.404903 -0.544937 7 6 0 0.262760 0.089961 1.461352 8 1 0 -1.947387 2.566167 0.459511 9 6 0 0.232118 -1.291426 1.580590 10 6 0 -0.365233 -2.067561 0.565401 11 1 0 0.767367 -1.789314 2.389595 12 1 0 -0.288137 -3.149058 0.585402 13 1 0 -2.809641 -0.157235 -2.008174 14 1 0 -0.724376 2.613576 1.780670 15 8 0 1.851018 1.548825 -0.628111 16 16 0 1.614864 0.156348 -0.429549 17 8 0 0.817439 -0.802679 -1.210456 18 1 0 0.801751 0.696079 2.190185 19 1 0 -1.166362 -1.955804 -1.443678 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2884209 1.1039529 0.9408699 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 349.5656829603 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999126 -0.001911 0.007238 -0.041121 Ang= -4.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.955244565432E-02 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 1.0003 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 -0.000132795 -0.000054653 0.000028575 2 6 -0.000074207 0.000117479 0.000127105 3 6 0.000047070 -0.000128974 0.000176070 4 6 0.000071227 -0.000010330 -0.000092529 5 1 0.000013726 -0.000017212 -0.000000557 6 6 -0.000287947 -0.000364425 -0.000162689 7 6 -0.000123683 0.000329452 0.000038377 8 1 0.000006116 -0.000007918 -0.000005105 9 6 -0.000028573 -0.000000171 -0.000062941 10 6 -0.000251629 0.000254698 0.000517079 11 1 0.000066681 -0.000035480 -0.000053093 12 1 0.000054509 -0.000011062 -0.000155133 13 1 0.000006804 0.000002280 0.000001586 14 1 -0.000012406 -0.000001233 0.000002824 15 8 -0.000191267 -0.000010008 0.000148952 16 16 0.000112212 -0.000672029 -0.000450002 17 8 0.000542649 0.000537312 -0.000082022 18 1 -0.000042154 -0.000010319 0.000026123 19 1 0.000223667 0.000082593 -0.000002618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000672029 RMS 0.000200864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000580710 RMS 0.000166762 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03043 0.00217 0.00975 0.01051 0.01229 Eigenvalues --- 0.01686 0.01862 0.01933 0.02038 0.02090 Eigenvalues --- 0.02460 0.02897 0.04084 0.04430 0.04596 Eigenvalues --- 0.05041 0.06615 0.08242 0.08542 0.08611 Eigenvalues --- 0.09288 0.10210 0.10543 0.10744 0.10830 Eigenvalues --- 0.10976 0.14050 0.15077 0.15574 0.16264 Eigenvalues --- 0.18248 0.24191 0.26173 0.26387 0.26849 Eigenvalues --- 0.26892 0.27368 0.27933 0.28041 0.28097 Eigenvalues --- 0.31665 0.37326 0.38135 0.39975 0.41923 Eigenvalues --- 0.50635 0.61153 0.65502 0.75398 0.76603 Eigenvalues --- 0.99039 Eigenvectors required to have negative eigenvalues: R11 D19 D32 D23 D21 1 0.71864 0.23531 -0.22940 0.21977 0.21170 D24 D33 D12 D9 R19 1 0.20776 -0.20426 -0.19633 -0.17538 -0.16554 RFO step: Lambda0=5.625726923D-06 Lambda=-3.79378943D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02029039 RMS(Int)= 0.00009188 Iteration 2 RMS(Cart)= 0.00015551 RMS(Int)= 0.00001884 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53238 0.00002 0.00000 -0.00021 -0.00021 2.53216 R2 2.04396 -0.00002 0.00000 -0.00009 -0.00009 2.04387 R3 2.04217 -0.00001 0.00000 -0.00008 -0.00008 2.04209 R4 2.80999 0.00001 0.00000 -0.00004 -0.00005 2.80994 R5 2.81068 0.00014 0.00000 0.00087 0.00086 2.81153 R6 2.53473 -0.00005 0.00000 0.00006 0.00006 2.53479 R7 2.79641 -0.00023 0.00000 -0.00080 -0.00080 2.79561 R8 2.04017 -0.00001 0.00000 -0.00004 -0.00004 2.04012 R9 2.04093 0.00000 0.00000 0.00003 0.00003 2.04096 R10 2.63087 0.00005 0.00000 0.00156 0.00156 2.63243 R11 3.63057 0.00054 0.00000 -0.01026 -0.01026 3.62031 R12 2.06364 -0.00011 0.00000 -0.00058 -0.00058 2.06306 R13 2.62079 0.00012 0.00000 0.00097 0.00099 2.62178 R14 2.06066 -0.00001 0.00000 -0.00004 -0.00004 2.06061 R15 2.66567 0.00007 0.00000 -0.00156 -0.00154 2.66412 R16 2.06047 0.00001 0.00000 0.00014 0.00014 2.06061 R17 2.04927 0.00001 0.00000 0.00000 0.00000 2.04927 R18 2.69522 -0.00009 0.00000 0.00028 0.00028 2.69550 R19 2.78081 -0.00058 0.00000 0.00062 0.00062 2.78143 A1 2.15411 -0.00001 0.00000 -0.00017 -0.00017 2.15394 A2 2.15551 0.00000 0.00000 0.00013 0.00013 2.15565 A3 1.97356 0.00001 0.00000 0.00004 0.00004 1.97360 A4 2.16500 -0.00001 0.00000 0.00118 0.00122 2.16622 A5 2.10748 -0.00016 0.00000 -0.00062 -0.00058 2.10691 A6 2.01068 0.00017 0.00000 -0.00060 -0.00069 2.00999 A7 2.15364 -0.00005 0.00000 -0.00090 -0.00087 2.15278 A8 2.01108 0.00002 0.00000 0.00018 0.00011 2.01119 A9 2.11828 0.00003 0.00000 0.00079 0.00082 2.11910 A10 2.15889 -0.00001 0.00000 -0.00006 -0.00006 2.15883 A11 2.15190 0.00001 0.00000 0.00000 0.00000 2.15190 A12 1.97236 0.00000 0.00000 0.00005 0.00005 1.97242 A13 2.09112 -0.00028 0.00000 -0.00489 -0.00495 2.08617 A14 1.62638 0.00042 0.00000 0.00682 0.00684 1.63322 A15 2.04423 -0.00003 0.00000 0.00134 0.00136 2.04560 A16 1.66872 0.00000 0.00000 0.00503 0.00505 1.67377 A17 2.10951 0.00028 0.00000 0.00198 0.00200 2.11151 A18 1.67488 -0.00032 0.00000 -0.00661 -0.00662 1.66827 A19 2.08694 -0.00010 0.00000 0.00072 0.00069 2.08762 A20 2.02909 0.00005 0.00000 -0.00006 -0.00005 2.02904 A21 2.10262 0.00004 0.00000 -0.00054 -0.00053 2.10209 A22 2.08923 0.00009 0.00000 -0.00002 -0.00003 2.08920 A23 2.10339 -0.00001 0.00000 -0.00032 -0.00032 2.10308 A24 2.08359 -0.00007 0.00000 0.00009 0.00010 2.08369 A25 2.05900 0.00004 0.00000 -0.00046 -0.00049 2.05851 A26 2.11268 -0.00016 0.00000 -0.00168 -0.00167 2.11101 A27 2.10058 0.00011 0.00000 0.00148 0.00149 2.10207 A28 2.28119 0.00003 0.00000 -0.00073 -0.00073 2.28046 A29 2.09392 0.00029 0.00000 0.00216 0.00216 2.09608 D1 -0.00668 0.00002 0.00000 0.00081 0.00081 -0.00587 D2 3.12721 0.00000 0.00000 -0.00481 -0.00481 3.12240 D3 3.13252 0.00001 0.00000 0.00100 0.00100 3.13352 D4 -0.01677 -0.00001 0.00000 -0.00462 -0.00463 -0.02140 D5 0.02627 -0.00008 0.00000 -0.03384 -0.03384 -0.00757 D6 -3.13551 -0.00006 0.00000 -0.02997 -0.02998 3.11770 D7 -3.10801 -0.00006 0.00000 -0.02850 -0.02850 -3.13651 D8 0.01340 -0.00004 0.00000 -0.02463 -0.02463 -0.01123 D9 -2.64679 0.00011 0.00000 0.02960 0.02958 -2.61721 D10 1.92035 -0.00009 0.00000 0.02044 0.02045 1.94079 D11 0.20361 0.00006 0.00000 0.02415 0.02415 0.22776 D12 0.48775 0.00009 0.00000 0.02446 0.02444 0.51219 D13 -1.22830 -0.00011 0.00000 0.01530 0.01531 -1.21299 D14 -2.94503 0.00004 0.00000 0.01901 0.01901 -2.92602 D15 -0.00782 0.00000 0.00000 0.00013 0.00012 -0.00770 D16 -3.13955 0.00000 0.00000 0.00063 0.00063 -3.13893 D17 -3.12803 -0.00001 0.00000 -0.00396 -0.00396 -3.13200 D18 0.02342 -0.00002 0.00000 -0.00346 -0.00346 0.01996 D19 -0.49214 0.00001 0.00000 0.01336 0.01336 -0.47878 D20 3.02561 0.00002 0.00000 0.01317 0.01317 3.03878 D21 2.62972 0.00003 0.00000 0.01712 0.01712 2.64684 D22 -0.13572 0.00004 0.00000 0.01693 0.01693 -0.11879 D23 -0.52236 -0.00011 0.00000 -0.01108 -0.01106 -0.53342 D24 2.77699 -0.00007 0.00000 -0.00652 -0.00651 2.77049 D25 1.16936 0.00033 0.00000 -0.00099 -0.00099 1.16836 D26 -1.81447 0.00037 0.00000 0.00356 0.00356 -1.81092 D27 2.92149 0.00000 0.00000 -0.00526 -0.00525 2.91624 D28 -0.06234 0.00004 0.00000 -0.00070 -0.00069 -0.06304 D29 0.96456 0.00031 0.00000 0.01127 0.01127 0.97583 D30 -1.13654 0.00053 0.00000 0.01461 0.01461 -1.12193 D31 3.01893 0.00030 0.00000 0.01285 0.01285 3.03179 D32 0.49234 -0.00004 0.00000 0.00050 0.00049 0.49283 D33 -2.77664 0.00000 0.00000 -0.00177 -0.00177 -2.77841 D34 -3.04147 -0.00005 0.00000 0.00081 0.00081 -3.04066 D35 -0.02725 0.00000 0.00000 -0.00146 -0.00146 -0.02871 D36 0.02424 0.00015 0.00000 -0.00105 -0.00104 0.02319 D37 3.00920 0.00009 0.00000 -0.00587 -0.00586 3.00334 D38 -2.99143 0.00011 0.00000 0.00123 0.00123 -2.99020 D39 -0.00646 0.00004 0.00000 -0.00360 -0.00359 -0.01005 D40 -1.84032 0.00046 0.00000 0.00019 0.00019 -1.84013 Item Value Threshold Converged? Maximum Force 0.000581 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.066515 0.001800 NO RMS Displacement 0.020289 0.001200 NO Predicted change in Energy=-1.631795D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.241679 0.841253 -1.187835 2 6 0 -1.332389 0.227095 -0.418744 3 6 0 -0.568263 0.897693 0.666356 4 6 0 -0.711623 2.194923 0.975982 5 1 0 -2.504274 1.885058 -1.081476 6 6 0 -1.034803 -1.219148 -0.601421 7 6 0 0.363722 0.024996 1.413588 8 1 0 -1.386364 2.862401 0.461486 9 6 0 0.100889 -1.333720 1.511796 10 6 0 -0.627553 -1.979783 0.492240 11 1 0 0.553168 -1.928896 2.305676 12 1 0 -0.730583 -3.059300 0.490219 13 1 0 -2.786359 0.345894 -1.978845 14 1 0 -0.154437 2.681756 1.762751 15 8 0 2.156624 1.227702 -0.656897 16 16 0 1.689565 -0.109907 -0.491774 17 8 0 0.726306 -0.893779 -1.281757 18 1 0 1.004472 0.518052 2.145278 19 1 0 -1.412554 -1.695793 -1.508047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339963 0.000000 3 C 2.498306 1.486954 0.000000 4 C 2.975836 2.490575 1.341353 0.000000 5 H 1.081572 2.135736 2.788896 2.746406 0.000000 6 C 2.458797 1.487799 2.511162 3.774722 3.467837 7 C 3.771179 2.505010 1.479375 2.460986 4.232088 8 H 2.745335 2.778949 2.138069 1.079587 2.141413 9 C 4.184034 2.866603 2.478252 3.660409 4.885945 10 C 3.658729 2.489376 2.883348 4.203480 4.575549 11 H 5.262083 3.952984 3.454646 4.513720 5.947015 12 H 4.507060 3.462481 3.964236 5.276665 5.482963 13 H 1.080627 2.135898 3.495930 4.056408 1.803849 14 H 4.055859 3.488818 2.134529 1.080031 3.774399 15 O 4.447055 3.637463 3.047116 3.439281 4.726135 16 S 4.104130 3.041564 2.730259 3.637617 4.681444 17 O 3.439199 2.497873 2.946256 4.087188 4.265992 18 H 4.663861 3.481349 2.191993 2.669107 4.959027 19 H 2.688231 2.211448 3.488126 4.668981 3.767799 6 7 8 9 10 6 C 0.000000 7 C 2.750278 0.000000 8 H 4.232305 3.467012 0.000000 9 C 2.401792 1.387384 4.574113 0.000000 10 C 1.393022 2.418811 4.901376 1.409794 0.000000 11 H 3.387714 2.156248 5.488110 1.090430 2.164542 12 H 2.161108 3.400441 5.957971 2.170850 1.084425 13 H 2.722977 4.640538 3.774654 4.831343 4.021875 14 H 4.645579 2.729245 1.800991 4.031404 4.854686 15 O 4.021861 2.991305 4.059038 3.935754 4.400013 16 S 2.943573 2.325179 4.382313 2.834767 3.135881 17 O 1.915784 2.870627 4.648780 2.896314 2.481814 18 H 3.836778 1.090429 3.747964 2.155649 3.411044 19 H 1.091722 3.827822 4.965569 3.397213 2.167493 11 12 13 14 15 11 H 0.000000 12 H 2.494336 0.000000 13 H 5.889332 4.681649 0.000000 14 H 4.696124 5.908554 5.136420 0.000000 15 O 4.616495 5.294358 5.192130 3.648283 0.000000 16 S 3.525031 3.939587 4.738463 4.034428 1.426397 17 O 3.737796 3.154664 3.789662 4.777990 2.633808 18 H 2.493383 4.306633 5.604323 2.484152 3.111791 19 H 4.296846 2.513425 2.505489 5.607487 4.691515 16 17 18 19 16 S 0.000000 17 O 1.471869 0.000000 18 H 2.796020 3.716883 0.000000 19 H 3.629185 2.295464 4.908148 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.405088 0.437483 -1.179812 2 6 0 -1.418540 -0.008922 -0.390543 3 6 0 -0.778773 0.798064 0.682072 4 6 0 -1.125655 2.063906 0.958739 5 1 0 -2.828270 1.429686 -1.100778 6 6 0 -0.897300 -1.394843 -0.535730 7 6 0 0.270724 0.099395 1.456003 8 1 0 -1.891287 2.605566 0.424023 9 6 0 0.222090 -1.281010 1.586207 10 6 0 -0.386886 -2.056658 0.578716 11 1 0 0.754043 -1.779452 2.397144 12 1 0 -0.320265 -3.138767 0.602754 13 1 0 -2.858250 -0.155291 -1.961488 14 1 0 -0.658769 2.650113 1.736458 15 8 0 1.873836 1.518347 -0.633139 16 16 0 1.619553 0.128466 -0.437744 17 8 0 0.797940 -0.814537 -1.213692 18 1 0 0.819703 0.703502 2.178992 19 1 0 -1.187396 -1.945786 -1.432482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2951203 1.1024916 0.9371074 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 349.5925481139 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.004162 -0.003427 0.006544 Ang= 0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953510381817E-02 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 1.0003 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 -0.000003950 -0.000015853 -0.000019061 2 6 -0.000048258 0.000006395 0.000009682 3 6 -0.000034380 0.000001907 0.000005350 4 6 0.000014770 0.000008997 0.000009411 5 1 -0.000002545 0.000001288 -0.000001705 6 6 0.000139181 0.000193797 -0.000255130 7 6 0.000176865 0.000106068 -0.000116797 8 1 -0.000000005 0.000004584 -0.000002200 9 6 -0.000058533 -0.000192693 -0.000041311 10 6 0.000100655 -0.000098522 0.000205580 11 1 -0.000014506 0.000004071 0.000011177 12 1 -0.000002042 -0.000004776 0.000012882 13 1 -0.000000096 0.000001601 0.000000959 14 1 0.000001138 0.000000702 -0.000001089 15 8 0.000056642 0.000023789 -0.000047780 16 16 -0.000064416 0.000060752 0.000235811 17 8 -0.000223627 -0.000078521 -0.000033182 18 1 -0.000015318 0.000006871 0.000021706 19 1 -0.000021574 -0.000030457 0.000005697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255130 RMS 0.000085512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307845 RMS 0.000066918 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03300 0.00204 0.00972 0.01083 0.01281 Eigenvalues --- 0.01690 0.01864 0.01934 0.02044 0.02083 Eigenvalues --- 0.02468 0.02897 0.04097 0.04433 0.04606 Eigenvalues --- 0.05111 0.06620 0.08243 0.08542 0.08611 Eigenvalues --- 0.09322 0.10211 0.10543 0.10744 0.10830 Eigenvalues --- 0.10977 0.14040 0.15071 0.15571 0.16253 Eigenvalues --- 0.18245 0.24166 0.26172 0.26387 0.26849 Eigenvalues --- 0.26892 0.27365 0.27933 0.28040 0.28093 Eigenvalues --- 0.31620 0.37325 0.38129 0.39968 0.41922 Eigenvalues --- 0.50632 0.61141 0.65442 0.75398 0.76601 Eigenvalues --- 0.99043 Eigenvectors required to have negative eigenvalues: R11 D23 D32 D19 D12 1 0.71986 0.22632 -0.22390 0.21888 -0.21359 D24 D9 D33 D21 R19 1 0.20311 -0.19631 -0.19455 0.18959 -0.16661 RFO step: Lambda0=2.572020491D-06 Lambda=-1.81883717D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00224066 RMS(Int)= 0.00000298 Iteration 2 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53216 0.00001 0.00000 0.00004 0.00004 2.53220 R2 2.04387 0.00000 0.00000 -0.00003 -0.00003 2.04385 R3 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04208 R4 2.80994 0.00002 0.00000 0.00006 0.00006 2.81000 R5 2.81153 -0.00002 0.00000 -0.00023 -0.00023 2.81130 R6 2.53479 0.00001 0.00000 0.00005 0.00005 2.53484 R7 2.79561 0.00005 0.00000 0.00008 0.00008 2.79569 R8 2.04012 0.00000 0.00000 0.00003 0.00003 2.04016 R9 2.04096 0.00000 0.00000 0.00001 0.00001 2.04097 R10 2.63243 0.00021 0.00000 -0.00046 -0.00046 2.63197 R11 3.62031 -0.00027 0.00000 0.00553 0.00553 3.62584 R12 2.06306 0.00002 0.00000 0.00001 0.00001 2.06307 R13 2.62178 0.00015 0.00000 -0.00037 -0.00037 2.62141 R14 2.06061 0.00001 0.00000 0.00003 0.00003 2.06064 R15 2.66412 -0.00010 0.00000 0.00051 0.00051 2.66464 R16 2.06061 0.00000 0.00000 -0.00001 -0.00001 2.06060 R17 2.04927 0.00000 0.00000 0.00004 0.00004 2.04931 R18 2.69550 0.00005 0.00000 -0.00022 -0.00022 2.69528 R19 2.78143 0.00014 0.00000 -0.00085 -0.00085 2.78058 A1 2.15394 0.00000 0.00000 0.00009 0.00009 2.15402 A2 2.15565 0.00000 0.00000 -0.00005 -0.00005 2.15560 A3 1.97360 0.00000 0.00000 -0.00004 -0.00004 1.97356 A4 2.16622 0.00005 0.00000 0.00001 0.00001 2.16623 A5 2.10691 -0.00001 0.00000 -0.00016 -0.00016 2.10674 A6 2.00999 -0.00004 0.00000 0.00016 0.00016 2.01014 A7 2.15278 0.00001 0.00000 -0.00007 -0.00007 2.15271 A8 2.01119 0.00001 0.00000 0.00038 0.00038 2.01156 A9 2.11910 -0.00003 0.00000 -0.00031 -0.00031 2.11880 A10 2.15883 0.00000 0.00000 -0.00001 -0.00001 2.15882 A11 2.15190 0.00000 0.00000 0.00005 0.00005 2.15195 A12 1.97242 0.00000 0.00000 -0.00005 -0.00005 1.97237 A13 2.08617 0.00005 0.00000 0.00059 0.00059 2.08675 A14 1.63322 -0.00006 0.00000 -0.00169 -0.00169 1.63153 A15 2.04560 0.00000 0.00000 0.00012 0.00012 2.04572 A16 1.67377 -0.00009 0.00000 -0.00068 -0.00068 1.67310 A17 2.11151 -0.00004 0.00000 -0.00024 -0.00024 2.11127 A18 1.66827 0.00013 0.00000 0.00081 0.00081 1.66908 A19 2.08762 0.00001 0.00000 0.00052 0.00052 2.08815 A20 2.02904 -0.00001 0.00000 -0.00006 -0.00006 2.02898 A21 2.10209 -0.00001 0.00000 0.00006 0.00006 2.10215 A22 2.08920 -0.00002 0.00000 0.00019 0.00019 2.08938 A23 2.10308 0.00000 0.00000 0.00005 0.00005 2.10313 A24 2.08369 0.00001 0.00000 -0.00018 -0.00018 2.08351 A25 2.05851 -0.00003 0.00000 0.00038 0.00037 2.05889 A26 2.11101 0.00003 0.00000 0.00022 0.00022 2.11124 A27 2.10207 -0.00001 0.00000 -0.00045 -0.00045 2.10162 A28 2.28046 -0.00002 0.00000 0.00079 0.00079 2.28125 A29 2.09608 -0.00031 0.00000 -0.00042 -0.00042 2.09565 D1 -0.00587 -0.00001 0.00000 -0.00020 -0.00020 -0.00606 D2 3.12240 0.00001 0.00000 -0.00020 -0.00020 3.12220 D3 3.13352 -0.00001 0.00000 -0.00015 -0.00015 3.13337 D4 -0.02140 0.00001 0.00000 -0.00015 -0.00015 -0.02155 D5 -0.00757 0.00002 0.00000 -0.00209 -0.00209 -0.00966 D6 3.11770 0.00004 0.00000 -0.00177 -0.00177 3.11593 D7 -3.13651 -0.00001 0.00000 -0.00208 -0.00208 -3.13859 D8 -0.01123 0.00002 0.00000 -0.00177 -0.00177 -0.01300 D9 -2.61721 -0.00002 0.00000 -0.00125 -0.00125 -2.61846 D10 1.94079 0.00011 0.00000 0.00043 0.00043 1.94122 D11 0.22776 0.00000 0.00000 0.00038 0.00038 0.22814 D12 0.51219 0.00001 0.00000 -0.00125 -0.00125 0.51094 D13 -1.21299 0.00013 0.00000 0.00043 0.00043 -1.21256 D14 -2.92602 0.00003 0.00000 0.00038 0.00038 -2.92564 D15 -0.00770 0.00001 0.00000 0.00025 0.00025 -0.00745 D16 -3.13893 0.00002 0.00000 0.00021 0.00021 -3.13872 D17 -3.13200 -0.00002 0.00000 -0.00008 -0.00008 -3.13208 D18 0.01996 -0.00001 0.00000 -0.00013 -0.00013 0.01983 D19 -0.47878 -0.00004 0.00000 0.00343 0.00343 -0.47535 D20 3.03878 0.00000 0.00000 0.00196 0.00196 3.04074 D21 2.64684 -0.00001 0.00000 0.00374 0.00374 2.65058 D22 -0.11879 0.00002 0.00000 0.00227 0.00227 -0.11652 D23 -0.53342 -0.00001 0.00000 0.00289 0.00289 -0.53053 D24 2.77049 0.00002 0.00000 0.00193 0.00193 2.77242 D25 1.16836 -0.00012 0.00000 0.00064 0.00064 1.16900 D26 -1.81092 -0.00010 0.00000 -0.00032 -0.00032 -1.81124 D27 2.91624 -0.00004 0.00000 0.00112 0.00112 2.91736 D28 -0.06304 -0.00001 0.00000 0.00017 0.00017 -0.06287 D29 0.97583 0.00000 0.00000 0.00268 0.00268 0.97851 D30 -1.12193 -0.00003 0.00000 0.00244 0.00244 -1.11949 D31 3.03179 0.00000 0.00000 0.00266 0.00266 3.03444 D32 0.49283 0.00003 0.00000 -0.00195 -0.00195 0.49088 D33 -2.77841 0.00001 0.00000 -0.00143 -0.00143 -2.77984 D34 -3.04066 0.00000 0.00000 -0.00043 -0.00043 -3.04109 D35 -0.02871 -0.00002 0.00000 0.00009 0.00009 -0.02862 D36 0.02319 -0.00003 0.00000 -0.00131 -0.00131 0.02189 D37 3.00334 -0.00005 0.00000 -0.00029 -0.00029 3.00305 D38 -2.99020 -0.00001 0.00000 -0.00184 -0.00184 -2.99204 D39 -0.01005 -0.00003 0.00000 -0.00083 -0.00083 -0.01088 D40 -1.84013 -0.00013 0.00000 -0.00712 -0.00712 -1.84725 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.010300 0.001800 NO RMS Displacement 0.002241 0.001200 NO Predicted change in Energy= 3.767074D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.243387 0.840737 -1.186907 2 6 0 -1.333555 0.226709 -0.418316 3 6 0 -0.568774 0.897474 0.666264 4 6 0 -0.710406 2.195307 0.974275 5 1 0 -2.506173 1.884467 -1.080439 6 6 0 -1.036170 -1.219421 -0.601205 7 6 0 0.362191 0.024795 1.414866 8 1 0 -1.384216 2.863063 0.458882 9 6 0 0.100798 -1.334101 1.511654 10 6 0 -0.626792 -1.980283 0.491192 11 1 0 0.553063 -1.929528 2.305343 12 1 0 -0.728093 -3.059984 0.488524 13 1 0 -2.788405 0.345253 -1.977600 14 1 0 -0.152679 2.682404 1.760505 15 8 0 2.162074 1.226932 -0.654918 16 16 0 1.689655 -0.108765 -0.490584 17 8 0 0.727024 -0.890453 -1.282659 18 1 0 1.001887 0.517954 2.147430 19 1 0 -1.414177 -1.696063 -1.507733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339984 0.000000 3 C 2.498357 1.486987 0.000000 4 C 2.975836 2.490583 1.341381 0.000000 5 H 1.081556 2.135791 2.789022 2.746498 0.000000 6 C 2.458591 1.487675 2.511211 3.774735 3.467664 7 C 3.771475 2.505371 1.479415 2.460835 4.232309 8 H 2.745286 2.778922 2.138105 1.079605 2.141483 9 C 4.184179 2.866755 2.478495 3.661086 4.886146 10 C 3.658900 2.489485 2.883661 4.204273 4.575849 11 H 5.262159 3.953101 3.455002 4.514683 5.947185 12 H 4.507639 3.462845 3.964650 5.277722 5.483686 13 H 1.080622 2.135885 3.495959 4.056396 1.803810 14 H 4.055864 3.488863 2.134590 1.080037 3.774467 15 O 4.454239 3.643604 3.051491 3.441390 4.733493 16 S 4.105514 3.042625 2.729710 3.635224 4.682508 17 O 3.439408 2.498224 2.945179 4.084345 4.265517 18 H 4.664096 3.481690 2.192000 2.668661 4.959131 19 H 2.688098 2.211420 3.488180 4.668878 3.767655 6 7 8 9 10 6 C 0.000000 7 C 2.751005 0.000000 8 H 4.232209 3.466931 0.000000 9 C 2.402087 1.387188 4.574908 0.000000 10 C 1.392779 2.419008 4.902319 1.410065 0.000000 11 H 3.387911 2.156098 5.489208 1.090422 2.164666 12 H 2.161040 3.400396 5.959351 2.170836 1.084446 13 H 2.722681 4.640881 3.774594 4.831420 4.021893 14 H 4.645693 2.729001 1.800984 4.032181 4.855573 15 O 4.026946 2.994783 4.061237 3.937231 4.401997 16 S 2.945491 2.326100 4.379718 2.834585 3.135665 17 O 1.918711 2.871833 4.645340 2.897787 2.483363 18 H 3.837596 1.090443 3.747561 2.155523 3.411291 19 H 1.091728 3.828632 4.965289 3.397480 2.167131 11 12 13 14 15 11 H 0.000000 12 H 2.494018 0.000000 13 H 5.889282 4.682124 0.000000 14 H 4.697323 5.909658 5.136414 0.000000 15 O 4.616850 5.295109 5.199432 3.648390 0.000000 16 S 3.524802 3.938763 4.740293 4.031404 1.426279 17 O 3.739479 3.156155 3.790534 4.774938 2.633772 18 H 2.493301 4.306558 5.604642 2.483460 3.114777 19 H 4.296987 2.513172 2.505244 5.607471 4.696889 16 17 18 19 16 S 0.000000 17 O 1.471421 0.000000 18 H 2.797305 3.718154 0.000000 19 H 3.631513 2.298784 4.909119 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.405327 0.449286 -1.177549 2 6 0 -1.420110 -0.002300 -0.389530 3 6 0 -0.774890 0.801243 0.682449 4 6 0 -1.113403 2.069592 0.958134 5 1 0 -2.823488 1.443543 -1.097815 6 6 0 -0.906367 -1.390780 -0.535717 7 6 0 0.270413 0.096771 1.456872 8 1 0 -1.875652 2.615793 0.423167 9 6 0 0.216162 -1.283400 1.585231 10 6 0 -0.396570 -2.055546 0.576950 11 1 0 0.746039 -1.785125 2.395492 12 1 0 -0.333806 -3.137930 0.599947 13 1 0 -2.862348 -0.141030 -1.958832 14 1 0 -0.642514 2.653435 1.735225 15 8 0 1.886580 1.508611 -0.632011 16 16 0 1.619630 0.121063 -0.437795 17 8 0 0.792978 -0.815198 -1.215704 18 1 0 0.821890 0.697740 2.180596 19 1 0 -1.200114 -1.939939 -1.432381 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955795 1.1014981 0.9363529 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 349.5476823185 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000304 -0.000178 0.002596 Ang= -0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953544753338E-02 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 1.0003 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 -0.000005477 0.000002992 -0.000007452 2 6 0.000003269 -0.000025222 0.000028127 3 6 -0.000001877 -0.000001582 -0.000004670 4 6 -0.000000447 0.000004692 0.000004431 5 1 -0.000000947 0.000000510 -0.000000194 6 6 -0.000054972 -0.000025835 0.000067792 7 6 -0.000053943 -0.000035022 0.000030621 8 1 -0.000001069 0.000000551 0.000000514 9 6 0.000020558 0.000062762 0.000047935 10 6 -0.000084217 0.000018026 -0.000052708 11 1 0.000010879 -0.000003339 -0.000005090 12 1 0.000008438 -0.000001936 -0.000011740 13 1 -0.000000588 0.000000159 -0.000000370 14 1 0.000000054 0.000000353 0.000000659 15 8 -0.000018587 0.000001794 0.000019171 16 16 0.000045218 -0.000029299 -0.000122964 17 8 0.000095654 0.000016288 0.000008419 18 1 0.000004228 0.000000764 -0.000000387 19 1 0.000033824 0.000013344 -0.000002094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122964 RMS 0.000032916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220853 RMS 0.000038708 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04329 0.00219 0.01018 0.01148 0.01416 Eigenvalues --- 0.01692 0.01863 0.01934 0.02045 0.02116 Eigenvalues --- 0.02544 0.02905 0.04094 0.04434 0.04611 Eigenvalues --- 0.05217 0.06654 0.08246 0.08542 0.08612 Eigenvalues --- 0.09448 0.10209 0.10545 0.10746 0.10831 Eigenvalues --- 0.10979 0.14067 0.15074 0.15592 0.16255 Eigenvalues --- 0.18251 0.24164 0.26176 0.26391 0.26849 Eigenvalues --- 0.26892 0.27368 0.27933 0.28040 0.28095 Eigenvalues --- 0.31803 0.37327 0.38131 0.39971 0.41935 Eigenvalues --- 0.50639 0.61144 0.65515 0.75398 0.76603 Eigenvalues --- 0.99075 Eigenvectors required to have negative eigenvalues: R11 D19 D32 D23 D21 1 0.73017 0.23569 -0.21460 0.21298 0.21265 D24 D33 R19 D12 D9 1 0.18611 -0.18469 -0.17691 -0.17447 -0.15593 RFO step: Lambda0=3.530839779D-07 Lambda=-4.49079255D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057683 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53220 0.00001 0.00000 0.00000 0.00000 2.53220 R2 2.04385 0.00000 0.00000 0.00001 0.00001 2.04385 R3 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R4 2.81000 0.00000 0.00000 -0.00004 -0.00004 2.80996 R5 2.81130 0.00000 0.00000 0.00003 0.00003 2.81133 R6 2.53484 0.00001 0.00000 0.00000 0.00000 2.53484 R7 2.79569 -0.00001 0.00000 -0.00002 -0.00002 2.79567 R8 2.04016 0.00000 0.00000 -0.00001 -0.00001 2.04015 R9 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R10 2.63197 -0.00005 0.00000 0.00017 0.00017 2.63214 R11 3.62584 0.00014 0.00000 -0.00157 -0.00157 3.62427 R12 2.06307 -0.00002 0.00000 -0.00003 -0.00003 2.06303 R13 2.62141 -0.00004 0.00000 0.00011 0.00011 2.62152 R14 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R15 2.66464 0.00005 0.00000 -0.00008 -0.00008 2.66455 R16 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R17 2.04931 0.00000 0.00000 -0.00001 -0.00001 2.04929 R18 2.69528 -0.00001 0.00000 0.00005 0.00005 2.69533 R19 2.78058 -0.00005 0.00000 0.00020 0.00020 2.78078 A1 2.15402 0.00000 0.00000 -0.00002 -0.00002 2.15401 A2 2.15560 0.00000 0.00000 0.00002 0.00002 2.15561 A3 1.97356 0.00000 0.00000 0.00000 0.00000 1.97356 A4 2.16623 -0.00001 0.00000 0.00007 0.00007 2.16630 A5 2.10674 -0.00001 0.00000 -0.00002 -0.00002 2.10672 A6 2.01014 0.00002 0.00000 -0.00005 -0.00005 2.01009 A7 2.15271 0.00001 0.00000 0.00006 0.00006 2.15277 A8 2.01156 0.00000 0.00000 -0.00013 -0.00013 2.01143 A9 2.11880 0.00000 0.00000 0.00008 0.00008 2.11887 A10 2.15882 0.00000 0.00000 0.00001 0.00001 2.15883 A11 2.15195 0.00000 0.00000 -0.00002 -0.00002 2.15194 A12 1.97237 0.00000 0.00000 0.00001 0.00001 1.97238 A13 2.08675 -0.00003 0.00000 -0.00034 -0.00034 2.08641 A14 1.63153 0.00006 0.00000 0.00088 0.00088 1.63241 A15 2.04572 0.00001 0.00000 0.00010 0.00010 2.04581 A16 1.67310 0.00006 0.00000 0.00029 0.00029 1.67338 A17 2.11127 0.00001 0.00000 0.00011 0.00011 2.11138 A18 1.66908 -0.00009 0.00000 -0.00071 -0.00071 1.66837 A19 2.08815 -0.00001 0.00000 -0.00012 -0.00012 2.08803 A20 2.02898 0.00000 0.00000 0.00000 0.00000 2.02899 A21 2.10215 0.00000 0.00000 -0.00004 -0.00004 2.10211 A22 2.08938 0.00000 0.00000 -0.00008 -0.00008 2.08930 A23 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A24 2.08351 0.00000 0.00000 0.00004 0.00004 2.08355 A25 2.05889 0.00002 0.00000 -0.00016 -0.00016 2.05873 A26 2.11124 -0.00002 0.00000 -0.00008 -0.00008 2.11116 A27 2.10162 0.00000 0.00000 0.00014 0.00014 2.10175 A28 2.28125 0.00001 0.00000 -0.00010 -0.00010 2.28115 A29 2.09565 0.00022 0.00000 0.00020 0.00020 2.09586 D1 -0.00606 0.00000 0.00000 -0.00008 -0.00008 -0.00614 D2 3.12220 -0.00001 0.00000 -0.00009 -0.00009 3.12211 D3 3.13337 0.00000 0.00000 -0.00001 -0.00001 3.13336 D4 -0.02155 0.00000 0.00000 -0.00003 -0.00003 -0.02158 D5 -0.00966 -0.00001 0.00000 -0.00046 -0.00046 -0.01012 D6 3.11593 -0.00002 0.00000 -0.00041 -0.00041 3.11551 D7 -3.13859 0.00000 0.00000 -0.00044 -0.00044 -3.13904 D8 -0.01300 -0.00001 0.00000 -0.00040 -0.00040 -0.01341 D9 -2.61846 0.00003 0.00000 0.00132 0.00132 -2.61714 D10 1.94122 -0.00008 0.00000 0.00052 0.00052 1.94174 D11 0.22814 0.00000 0.00000 0.00085 0.00085 0.22899 D12 0.51094 0.00002 0.00000 0.00131 0.00131 0.51225 D13 -1.21256 -0.00008 0.00000 0.00051 0.00051 -1.21205 D14 -2.92564 -0.00001 0.00000 0.00084 0.00084 -2.92481 D15 -0.00745 -0.00001 0.00000 -0.00003 -0.00003 -0.00747 D16 -3.13872 -0.00001 0.00000 0.00000 0.00000 -3.13872 D17 -3.13208 0.00001 0.00000 -0.00007 -0.00007 -3.13215 D18 0.01983 0.00001 0.00000 -0.00005 -0.00005 0.01978 D19 -0.47535 0.00001 0.00000 -0.00053 -0.00053 -0.47588 D20 3.04074 0.00000 0.00000 -0.00009 -0.00009 3.04065 D21 2.65058 0.00000 0.00000 -0.00049 -0.00049 2.65009 D22 -0.11652 -0.00001 0.00000 -0.00005 -0.00005 -0.11657 D23 -0.53053 -0.00002 0.00000 -0.00128 -0.00128 -0.53181 D24 2.77242 -0.00002 0.00000 -0.00063 -0.00063 2.77179 D25 1.16900 0.00008 0.00000 -0.00015 -0.00015 1.16885 D26 -1.81124 0.00008 0.00000 0.00051 0.00051 -1.81073 D27 2.91736 0.00001 0.00000 -0.00079 -0.00079 2.91658 D28 -0.06287 0.00001 0.00000 -0.00014 -0.00014 -0.06301 D29 0.97851 -0.00001 0.00000 -0.00094 -0.00094 0.97757 D30 -1.11949 0.00001 0.00000 -0.00077 -0.00077 -1.12026 D31 3.03444 0.00000 0.00000 -0.00081 -0.00081 3.03364 D32 0.49088 -0.00001 0.00000 0.00060 0.00060 0.49148 D33 -2.77984 0.00000 0.00000 0.00031 0.00031 -2.77953 D34 -3.04109 0.00000 0.00000 0.00015 0.00015 -3.04094 D35 -0.02862 0.00000 0.00000 -0.00014 -0.00014 -0.02876 D36 0.02189 0.00002 0.00000 0.00035 0.00035 0.02223 D37 3.00305 0.00002 0.00000 -0.00032 -0.00032 3.00273 D38 -2.99204 0.00001 0.00000 0.00064 0.00064 -2.99140 D39 -0.01088 0.00001 0.00000 -0.00003 -0.00003 -0.01091 D40 -1.84725 0.00005 0.00000 0.00214 0.00214 -1.84512 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.002656 0.001800 NO RMS Displacement 0.000577 0.001200 YES Predicted change in Energy=-4.799797D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.243627 0.840604 -1.186647 2 6 0 -1.333394 0.226801 -0.418350 3 6 0 -0.568621 0.897581 0.666200 4 6 0 -0.710223 2.195407 0.974256 5 1 0 -2.506848 1.884198 -1.079879 6 6 0 -1.035498 -1.219199 -0.601568 7 6 0 0.362354 0.024795 1.414643 8 1 0 -1.384013 2.863200 0.458894 9 6 0 0.100442 -1.334038 1.511752 10 6 0 -0.627126 -1.980126 0.491275 11 1 0 0.552523 -1.929462 2.305550 12 1 0 -0.728683 -3.059797 0.488518 13 1 0 -2.788608 0.345062 -1.977329 14 1 0 -0.152461 2.682451 1.760492 15 8 0 2.160990 1.227195 -0.654983 16 16 0 1.689981 -0.109033 -0.490676 17 8 0 0.727273 -0.891295 -1.282285 18 1 0 1.002175 0.517863 2.147161 19 1 0 -1.412772 -1.695709 -1.508448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339985 0.000000 3 C 2.498386 1.486967 0.000000 4 C 2.975957 2.490603 1.341381 0.000000 5 H 1.081561 2.135786 2.789073 2.746667 0.000000 6 C 2.458593 1.487691 2.511168 3.774726 3.467669 7 C 3.771391 2.505241 1.479404 2.460877 4.232297 8 H 2.745476 2.778979 2.138107 1.079602 2.141734 9 C 4.183908 2.866600 2.478452 3.661019 4.885853 10 C 3.658553 2.489328 2.883612 4.204194 4.575464 11 H 5.261859 3.952946 3.454939 4.514578 5.946838 12 H 4.507145 3.462630 3.964596 5.277636 5.483140 13 H 1.080622 2.135896 3.495978 4.056515 1.803814 14 H 4.055984 3.488864 2.134579 1.080036 3.774659 15 O 4.453400 3.642458 3.050401 3.440308 4.732959 16 S 4.106027 3.042830 2.730003 3.635580 4.683322 17 O 3.440184 2.498574 2.945507 4.084862 4.266599 18 H 4.664082 3.481586 2.191993 2.668739 4.959224 19 H 2.688263 2.211483 3.488099 4.668852 3.767812 6 7 8 9 10 6 C 0.000000 7 C 2.750748 0.000000 8 H 4.232260 3.466958 0.000000 9 C 2.402013 1.387247 4.574814 0.000000 10 C 1.392868 2.418964 4.902217 1.410021 0.000000 11 H 3.387863 2.156154 5.489073 1.090423 2.164656 12 H 2.161070 3.400408 5.959214 2.170875 1.084440 13 H 2.722687 4.640755 3.774797 4.831115 4.021505 14 H 4.645638 2.729063 1.800985 4.032123 4.855496 15 O 4.025572 2.994029 4.060084 3.937069 4.401637 16 S 2.944996 2.326101 4.380102 2.834958 3.135953 17 O 1.917879 2.871552 4.646017 2.897514 2.483036 18 H 3.837317 1.090444 3.747632 2.155551 3.411235 19 H 1.091710 3.828273 4.965372 3.397386 2.167262 11 12 13 14 15 11 H 0.000000 12 H 2.494143 0.000000 13 H 5.888945 4.681533 0.000000 14 H 4.697216 5.909599 5.136532 0.000000 15 O 4.616969 5.294913 5.198584 3.647512 0.000000 16 S 3.525145 3.939005 4.740686 4.031716 1.426307 17 O 3.739103 3.155623 3.791185 4.775362 2.633828 18 H 2.493326 4.306578 5.604580 2.483574 3.114164 19 H 4.296930 2.513282 2.505498 5.607374 4.695056 16 17 18 19 16 S 0.000000 17 O 1.471525 0.000000 18 H 2.797187 3.717848 0.000000 19 H 3.630493 2.297396 4.908701 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.405769 0.447124 -1.177651 2 6 0 -1.419938 -0.003279 -0.389721 3 6 0 -0.775453 0.800990 0.682128 4 6 0 -1.114917 2.069142 0.957549 5 1 0 -2.825096 1.440892 -1.097876 6 6 0 -0.904650 -1.391205 -0.535882 7 6 0 0.270317 0.097360 1.456664 8 1 0 -1.877501 2.614698 0.422410 9 6 0 0.216561 -1.282833 1.585629 10 6 0 -0.395470 -2.055558 0.577425 11 1 0 0.746538 -1.784010 2.396165 12 1 0 -0.332154 -3.137900 0.600572 13 1 0 -2.862214 -0.143752 -1.958848 14 1 0 -0.644512 2.653458 1.734576 15 8 0 1.884390 1.510038 -0.632193 16 16 0 1.619931 0.122020 -0.437716 17 8 0 0.794077 -0.815593 -1.215040 18 1 0 0.821399 0.698823 2.180279 19 1 0 -1.197176 -1.940543 -1.432814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955799 1.1016376 0.9363825 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 349.5547816252 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000132 0.000058 -0.000374 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540402952E-02 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 1.0003 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 0.000000831 0.000000278 0.000000581 2 6 -0.000003329 0.000000114 -0.000009273 3 6 0.000001311 0.000001521 0.000001000 4 6 -0.000001984 -0.000001531 0.000001856 5 1 0.000000121 -0.000000205 0.000000026 6 6 0.000001168 0.000001030 0.000010639 7 6 -0.000001231 -0.000003390 0.000005138 8 1 -0.000000153 -0.000000092 -0.000000098 9 6 -0.000002444 0.000000739 -0.000003669 10 6 0.000000036 0.000000055 -0.000002075 11 1 0.000000211 0.000000469 -0.000000388 12 1 -0.000000557 0.000000464 0.000001597 13 1 0.000000155 0.000000010 0.000000117 14 1 0.000000153 -0.000000039 0.000000022 15 8 -0.000001011 0.000000185 -0.000000519 16 16 0.000000691 -0.000003924 -0.000004922 17 8 0.000006566 0.000004404 0.000000491 18 1 0.000000688 0.000000193 -0.000001055 19 1 -0.000001221 -0.000000281 0.000000530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010639 RMS 0.000002661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000011331 RMS 0.000002202 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04243 0.00288 0.01020 0.01144 0.01401 Eigenvalues --- 0.01692 0.01866 0.01938 0.02044 0.02107 Eigenvalues --- 0.02521 0.02905 0.04073 0.04434 0.04609 Eigenvalues --- 0.05251 0.06698 0.08237 0.08542 0.08613 Eigenvalues --- 0.09489 0.10208 0.10546 0.10745 0.10832 Eigenvalues --- 0.10981 0.14057 0.15072 0.15577 0.16256 Eigenvalues --- 0.18251 0.24139 0.26172 0.26393 0.26849 Eigenvalues --- 0.26892 0.27367 0.27933 0.28040 0.28089 Eigenvalues --- 0.31623 0.37326 0.38134 0.39965 0.41970 Eigenvalues --- 0.50630 0.61139 0.65480 0.75397 0.76601 Eigenvalues --- 0.98807 Eigenvectors required to have negative eigenvalues: R11 D19 D21 D32 D23 1 -0.73196 -0.23526 -0.21913 0.20993 -0.20617 D24 D33 R19 D12 D9 1 -0.19282 0.18387 0.17834 0.16355 0.15724 RFO step: Lambda0=6.296610559D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025747 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 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R2 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R3 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R4 2.80996 0.00000 0.00000 0.00001 0.00001 2.80997 R5 2.81133 0.00000 0.00000 0.00000 0.00000 2.81132 R6 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R7 2.79567 0.00000 0.00000 0.00001 0.00001 2.79568 R8 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R9 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R10 2.63214 0.00000 0.00000 0.00000 0.00000 2.63214 R11 3.62427 0.00001 0.00000 0.00004 0.00004 3.62431 R12 2.06303 0.00000 0.00000 0.00001 0.00001 2.06304 R13 2.62152 0.00000 0.00000 0.00000 0.00000 2.62152 R14 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R15 2.66455 0.00000 0.00000 -0.00001 -0.00001 2.66454 R16 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R17 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R18 2.69533 0.00000 0.00000 0.00001 0.00001 2.69534 R19 2.78078 -0.00001 0.00000 0.00000 0.00000 2.78078 A1 2.15401 0.00000 0.00000 0.00000 0.00000 2.15401 A2 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A3 1.97356 0.00000 0.00000 0.00000 0.00000 1.97357 A4 2.16630 0.00000 0.00000 0.00000 0.00000 2.16629 A5 2.10672 0.00000 0.00000 0.00002 0.00002 2.10674 A6 2.01009 0.00000 0.00000 -0.00001 -0.00001 2.01008 A7 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A8 2.01143 0.00000 0.00000 0.00001 0.00001 2.01144 A9 2.11887 0.00000 0.00000 -0.00001 -0.00001 2.11887 A10 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A13 2.08641 0.00000 0.00000 0.00005 0.00005 2.08646 A14 1.63241 0.00000 0.00000 -0.00007 -0.00007 1.63235 A15 2.04581 0.00000 0.00000 -0.00002 -0.00002 2.04580 A16 1.67338 0.00000 0.00000 0.00000 0.00000 1.67338 A17 2.11138 0.00000 0.00000 -0.00002 -0.00002 2.11135 A18 1.66837 0.00000 0.00000 0.00005 0.00005 1.66841 A19 2.08803 0.00000 0.00000 -0.00003 -0.00003 2.08800 A20 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A21 2.10211 0.00000 0.00000 0.00001 0.00001 2.10212 A22 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A23 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A24 2.08355 0.00000 0.00000 0.00001 0.00001 2.08356 A25 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A26 2.11116 0.00000 0.00000 0.00001 0.00001 2.11117 A27 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A28 2.28115 0.00000 0.00000 -0.00005 -0.00005 2.28109 A29 2.09586 0.00001 0.00000 -0.00003 -0.00003 2.09583 D1 -0.00614 0.00000 0.00000 0.00002 0.00002 -0.00612 D2 3.12211 0.00000 0.00000 0.00004 0.00004 3.12215 D3 3.13336 0.00000 0.00000 0.00001 0.00001 3.13336 D4 -0.02158 0.00000 0.00000 0.00003 0.00003 -0.02155 D5 -0.01012 0.00000 0.00000 0.00042 0.00042 -0.00969 D6 3.11551 0.00000 0.00000 0.00036 0.00036 3.11587 D7 -3.13904 0.00000 0.00000 0.00041 0.00041 -3.13863 D8 -0.01341 0.00000 0.00000 0.00034 0.00034 -0.01307 D9 -2.61714 0.00000 0.00000 -0.00026 -0.00026 -2.61741 D10 1.94174 0.00000 0.00000 -0.00023 -0.00023 1.94151 D11 0.22899 0.00000 0.00000 -0.00025 -0.00025 0.22874 D12 0.51225 0.00000 0.00000 -0.00025 -0.00025 0.51200 D13 -1.21205 -0.00001 0.00000 -0.00022 -0.00022 -1.21227 D14 -2.92481 0.00000 0.00000 -0.00023 -0.00023 -2.92504 D15 -0.00747 0.00000 0.00000 -0.00002 -0.00002 -0.00749 D16 -3.13872 0.00000 0.00000 -0.00002 -0.00002 -3.13874 D17 -3.13215 0.00000 0.00000 0.00005 0.00005 -3.13210 D18 0.01978 0.00000 0.00000 0.00005 0.00005 0.01983 D19 -0.47588 0.00000 0.00000 -0.00025 -0.00025 -0.47612 D20 3.04065 0.00000 0.00000 -0.00021 -0.00021 3.04044 D21 2.65009 0.00000 0.00000 -0.00031 -0.00031 2.64978 D22 -0.11657 0.00000 0.00000 -0.00027 -0.00027 -0.11684 D23 -0.53181 0.00000 0.00000 0.00003 0.00003 -0.53178 D24 2.77179 0.00000 0.00000 0.00000 0.00000 2.77179 D25 1.16885 0.00000 0.00000 -0.00004 -0.00004 1.16881 D26 -1.81073 0.00000 0.00000 -0.00007 -0.00007 -1.81080 D27 2.91658 0.00000 0.00000 0.00001 0.00001 2.91659 D28 -0.06301 0.00000 0.00000 -0.00002 -0.00002 -0.06303 D29 0.97757 0.00000 0.00000 -0.00002 -0.00002 0.97754 D30 -1.12026 0.00000 0.00000 -0.00006 -0.00006 -1.12033 D31 3.03364 0.00000 0.00000 -0.00005 -0.00005 3.03359 D32 0.49148 0.00000 0.00000 0.00003 0.00003 0.49151 D33 -2.77953 0.00000 0.00000 0.00005 0.00005 -2.77948 D34 -3.04094 0.00000 0.00000 -0.00001 -0.00001 -3.04095 D35 -0.02876 0.00000 0.00000 0.00000 0.00000 -0.02876 D36 0.02223 0.00000 0.00000 0.00007 0.00007 0.02230 D37 3.00273 0.00000 0.00000 0.00010 0.00010 3.00283 D38 -2.99140 0.00000 0.00000 0.00005 0.00005 -2.99135 D39 -0.01091 0.00000 0.00000 0.00008 0.00008 -0.01082 D40 -1.84512 0.00000 0.00000 0.00007 0.00007 -1.84505 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000756 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-2.344741D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.34 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0816 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0806 -DE/DX = 0.0 ! ! R4 R(2,3) 1.487 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3414 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4794 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0796 -DE/DX = 0.0 ! ! R9 R(4,14) 1.08 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3929 -DE/DX = 0.0 ! ! R11 R(6,17) 1.9179 -DE/DX = 0.0 ! ! R12 R(6,19) 1.0917 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3872 -DE/DX = 0.0 ! ! R14 R(7,18) 1.0904 -DE/DX = 0.0 ! ! R15 R(9,10) 1.41 -DE/DX = 0.0 ! ! R16 R(9,11) 1.0904 -DE/DX = 0.0 ! ! R17 R(10,12) 1.0844 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4263 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,5) 123.4155 -DE/DX = 0.0 ! ! A2 A(2,1,13) 123.5076 -DE/DX = 0.0 ! ! A3 A(5,1,13) 113.0769 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.1198 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.7063 -DE/DX = 0.0 ! ! A6 A(3,2,6) 115.1699 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.3444 -DE/DX = 0.0 ! ! A8 A(2,3,7) 115.2467 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.4025 -DE/DX = 0.0 ! ! A10 A(3,4,8) 123.6918 -DE/DX = 0.0 ! ! A11 A(3,4,14) 123.2968 -DE/DX = 0.0 ! ! A12 A(8,4,14) 113.009 -DE/DX = 0.0 ! ! A13 A(2,6,10) 119.5427 -DE/DX = 0.0 ! ! A14 A(2,6,17) 93.5303 -DE/DX = 0.0 ! ! A15 A(2,6,19) 117.2165 -DE/DX = 0.0 ! ! A16 A(10,6,17) 95.8777 -DE/DX = 0.0 ! ! A17 A(10,6,19) 120.973 -DE/DX = 0.0 ! ! A18 A(17,6,19) 95.5904 -DE/DX = 0.0 ! ! A19 A(3,7,9) 119.6353 -DE/DX = 0.0 ! ! A20 A(3,7,18) 116.2524 -DE/DX = 0.0 ! ! A21 A(9,7,18) 120.4419 -DE/DX = 0.0 ! ! A22 A(7,9,10) 119.7083 -DE/DX = 0.0 ! ! A23 A(7,9,11) 120.5007 -DE/DX = 0.0 ! ! A24 A(10,9,11) 119.3787 -DE/DX = 0.0 ! ! A25 A(6,10,9) 117.9565 -DE/DX = 0.0 ! ! A26 A(6,10,12) 120.9606 -DE/DX = 0.0 ! ! A27 A(9,10,12) 120.4216 -DE/DX = 0.0 ! ! A28 A(15,16,17) 130.7001 -DE/DX = 0.0 ! ! A29 A(6,17,16) 120.0838 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.3519 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 178.8838 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) 179.5281 -DE/DX = 0.0 ! ! D4 D(13,1,2,6) -1.2363 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -0.5797 -DE/DX = 0.0 ! ! D6 D(1,2,3,7) 178.5058 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -179.8536 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) -0.7681 -DE/DX = 0.0 ! ! D9 D(1,2,6,10) -149.9513 -DE/DX = 0.0 ! ! D10 D(1,2,6,17) 111.2537 -DE/DX = 0.0 ! ! D11 D(1,2,6,19) 13.1201 -DE/DX = 0.0 ! ! D12 D(3,2,6,10) 29.3496 -DE/DX = 0.0 ! ! D13 D(3,2,6,17) -69.4454 -DE/DX = 0.0 ! ! D14 D(3,2,6,19) -167.579 -DE/DX = 0.0 ! ! D15 D(2,3,4,8) -0.4282 -DE/DX = 0.0 ! ! D16 D(2,3,4,14) -179.8356 -DE/DX = 0.0 ! ! D17 D(7,3,4,8) -179.459 -DE/DX = 0.0 ! ! D18 D(7,3,4,14) 1.1335 -DE/DX = 0.0 ! ! D19 D(2,3,7,9) -27.2657 -DE/DX = 0.0 ! ! D20 D(2,3,7,18) 174.2163 -DE/DX = 0.0 ! ! D21 D(4,3,7,9) 151.8392 -DE/DX = 0.0 ! ! D22 D(4,3,7,18) -6.6788 -DE/DX = 0.0 ! ! D23 D(2,6,10,9) -30.4705 -DE/DX = 0.0 ! ! D24 D(2,6,10,12) 158.812 -DE/DX = 0.0 ! ! D25 D(17,6,10,9) 66.9702 -DE/DX = 0.0 ! ! D26 D(17,6,10,12) -103.7473 -DE/DX = 0.0 ! ! D27 D(19,6,10,9) 167.1076 -DE/DX = 0.0 ! ! D28 D(19,6,10,12) -3.61 -DE/DX = 0.0 ! ! D29 D(2,6,17,16) 56.0104 -DE/DX = 0.0 ! ! D30 D(10,6,17,16) -64.1864 -DE/DX = 0.0 ! ! D31 D(19,6,17,16) 173.8146 -DE/DX = 0.0 ! ! D32 D(3,7,9,10) 28.1597 -DE/DX = 0.0 ! ! D33 D(3,7,9,11) -159.2553 -DE/DX = 0.0 ! ! D34 D(18,7,9,10) -174.2331 -DE/DX = 0.0 ! ! D35 D(18,7,9,11) -1.6481 -DE/DX = 0.0 ! ! D36 D(7,9,10,6) 1.2739 -DE/DX = 0.0 ! ! D37 D(7,9,10,12) 172.0436 -DE/DX = 0.0 ! ! D38 D(11,9,10,6) -171.3947 -DE/DX = 0.0 ! ! D39 D(11,9,10,12) -0.6251 -DE/DX = 0.0 ! ! D40 D(15,16,17,6) -105.7175 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.243627 0.840604 -1.186647 2 6 0 -1.333394 0.226801 -0.418350 3 6 0 -0.568621 0.897581 0.666200 4 6 0 -0.710223 2.195407 0.974256 5 1 0 -2.506848 1.884198 -1.079879 6 6 0 -1.035498 -1.219199 -0.601568 7 6 0 0.362354 0.024795 1.414643 8 1 0 -1.384013 2.863200 0.458894 9 6 0 0.100442 -1.334038 1.511752 10 6 0 -0.627126 -1.980126 0.491275 11 1 0 0.552523 -1.929462 2.305550 12 1 0 -0.728683 -3.059797 0.488518 13 1 0 -2.788608 0.345062 -1.977329 14 1 0 -0.152461 2.682451 1.760492 15 8 0 2.160990 1.227195 -0.654983 16 16 0 1.689981 -0.109033 -0.490676 17 8 0 0.727273 -0.891295 -1.282285 18 1 0 1.002175 0.517863 2.147161 19 1 0 -1.412772 -1.695709 -1.508448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339985 0.000000 3 C 2.498386 1.486967 0.000000 4 C 2.975957 2.490603 1.341381 0.000000 5 H 1.081561 2.135786 2.789073 2.746667 0.000000 6 C 2.458593 1.487691 2.511168 3.774726 3.467669 7 C 3.771391 2.505241 1.479404 2.460877 4.232297 8 H 2.745476 2.778979 2.138107 1.079602 2.141734 9 C 4.183908 2.866600 2.478452 3.661019 4.885853 10 C 3.658553 2.489328 2.883612 4.204194 4.575464 11 H 5.261859 3.952946 3.454939 4.514578 5.946838 12 H 4.507145 3.462630 3.964596 5.277636 5.483140 13 H 1.080622 2.135896 3.495978 4.056515 1.803814 14 H 4.055984 3.488864 2.134579 1.080036 3.774659 15 O 4.453400 3.642458 3.050401 3.440308 4.732959 16 S 4.106027 3.042830 2.730003 3.635580 4.683322 17 O 3.440184 2.498574 2.945507 4.084862 4.266599 18 H 4.664082 3.481586 2.191993 2.668739 4.959224 19 H 2.688263 2.211483 3.488099 4.668852 3.767812 6 7 8 9 10 6 C 0.000000 7 C 2.750748 0.000000 8 H 4.232260 3.466958 0.000000 9 C 2.402013 1.387247 4.574814 0.000000 10 C 1.392868 2.418964 4.902217 1.410021 0.000000 11 H 3.387863 2.156154 5.489073 1.090423 2.164656 12 H 2.161070 3.400408 5.959214 2.170875 1.084440 13 H 2.722687 4.640755 3.774797 4.831115 4.021505 14 H 4.645638 2.729063 1.800985 4.032123 4.855496 15 O 4.025572 2.994029 4.060084 3.937069 4.401637 16 S 2.944996 2.326101 4.380102 2.834958 3.135953 17 O 1.917879 2.871552 4.646017 2.897514 2.483036 18 H 3.837317 1.090444 3.747632 2.155551 3.411235 19 H 1.091710 3.828273 4.965372 3.397386 2.167262 11 12 13 14 15 11 H 0.000000 12 H 2.494143 0.000000 13 H 5.888945 4.681533 0.000000 14 H 4.697216 5.909599 5.136532 0.000000 15 O 4.616969 5.294913 5.198584 3.647512 0.000000 16 S 3.525145 3.939005 4.740686 4.031716 1.426307 17 O 3.739103 3.155623 3.791185 4.775362 2.633828 18 H 2.493326 4.306578 5.604580 2.483574 3.114164 19 H 4.296930 2.513282 2.505498 5.607374 4.695056 16 17 18 19 16 S 0.000000 17 O 1.471525 0.000000 18 H 2.797187 3.717848 0.000000 19 H 3.630493 2.297396 4.908701 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.405769 0.447124 -1.177651 2 6 0 -1.419938 -0.003279 -0.389721 3 6 0 -0.775453 0.800990 0.682128 4 6 0 -1.114917 2.069142 0.957549 5 1 0 -2.825096 1.440892 -1.097876 6 6 0 -0.904650 -1.391205 -0.535882 7 6 0 0.270317 0.097360 1.456664 8 1 0 -1.877501 2.614698 0.422410 9 6 0 0.216561 -1.282833 1.585629 10 6 0 -0.395470 -2.055558 0.577425 11 1 0 0.746538 -1.784010 2.396165 12 1 0 -0.332154 -3.137900 0.600572 13 1 0 -2.862214 -0.143752 -1.958848 14 1 0 -0.644512 2.653458 1.734576 15 8 0 1.884390 1.510038 -0.632193 16 16 0 1.619931 0.122020 -0.437716 17 8 0 0.794077 -0.815593 -1.215040 18 1 0 0.821399 0.698823 2.180279 19 1 0 -1.197176 -1.940543 -1.432814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955799 1.1016376 0.9363825 ********************************************************************** 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 -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63357 -0.60732 -0.60121 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42619 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13874 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23894 0.27505 0.28504 Alpha virt. eigenvalues -- 0.29043 0.29772 0.32660 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 1 1 C 1S 0.02795 -0.12918 -0.14401 -0.36936 0.27126 2 1PX 0.01888 -0.05784 -0.04952 -0.08637 0.05892 3 1PY -0.00558 0.02882 0.01941 0.01332 -0.08020 4 1PZ 0.01251 -0.04588 -0.04693 -0.07867 0.02172 5 2 C 1S 0.09642 -0.29671 -0.24433 -0.34320 0.25810 6 1PX 0.03862 -0.04825 0.00090 0.09980 -0.08193 7 1PY -0.00442 0.03581 -0.00903 -0.13133 -0.13766 8 1PZ 0.01846 -0.03498 -0.02841 0.05441 -0.14810 9 3 C 1S 0.12208 -0.26232 -0.25376 -0.26373 -0.35628 10 1PX 0.03357 -0.00488 0.00989 0.11108 -0.06808 11 1PY -0.03010 0.07159 0.01764 -0.11343 -0.12597 12 1PZ -0.01254 0.01807 0.00649 0.07667 -0.13449 13 4 C 1S 0.04182 -0.10383 -0.14568 -0.28329 -0.36013 14 1PX 0.01339 -0.01269 -0.01483 0.00358 -0.05863 15 1PY -0.02799 0.06516 0.07024 0.08499 0.10818 16 1PZ -0.00763 0.01554 0.01748 0.04932 -0.00811 17 5 H 1S 0.00938 -0.04275 -0.05452 -0.15693 0.07425 18 6 C 1S 0.08533 -0.30689 -0.16306 0.07356 0.37935 19 1PX 0.02479 -0.03353 0.03788 0.08466 -0.03943 20 1PY 0.03187 -0.05138 -0.02831 -0.11768 0.01504 21 1PZ 0.02667 -0.07936 -0.05412 0.10503 0.00062 22 7 C 1S 0.13612 -0.25192 -0.18785 0.16743 -0.33903 23 1PX -0.00152 0.06308 0.05363 0.03930 0.04862 24 1PY -0.01138 0.07120 0.01113 -0.16977 -0.05829 25 1PZ -0.05514 0.04925 0.02276 0.03358 0.00314 26 8 H 1S 0.01222 -0.03655 -0.05409 -0.13038 -0.11567 27 9 C 1S 0.09749 -0.28303 -0.16293 0.39603 -0.11299 28 1PX -0.00427 0.03993 0.03122 -0.01928 -0.03170 29 1PY 0.03262 -0.04339 -0.03447 -0.00730 -0.12224 30 1PZ -0.03771 0.08730 0.03376 -0.06431 -0.04832 31 10 C 1S 0.07803 -0.28541 -0.14944 0.33858 0.18677 32 1PX 0.00908 -0.00763 0.01281 0.05067 -0.06065 33 1PY 0.04380 -0.11363 -0.05613 0.06450 0.01347 34 1PZ -0.00471 0.01954 -0.00359 0.05450 -0.11476 35 11 H 1S 0.02571 -0.08306 -0.04976 0.15432 -0.04956 36 12 H 1S 0.01823 -0.08181 -0.04335 0.12602 0.07646 37 13 H 1S 0.00801 -0.04389 -0.04803 -0.13011 0.12842 38 14 H 1S 0.01455 -0.03217 -0.04942 -0.09149 -0.15499 39 15 O 1S 0.47371 0.42962 -0.33873 0.05215 0.09466 40 1PX -0.07208 -0.01599 0.00636 0.00252 0.00486 41 1PY -0.25709 -0.15230 0.07579 -0.01190 -0.02037 42 1PZ 0.02068 0.02006 -0.03884 0.01026 -0.00906 43 16 S 1S 0.61124 0.09342 0.11897 -0.00070 -0.01373 44 1PX -0.10417 0.14140 -0.14553 0.02207 0.02979 45 1PY 0.13472 0.27093 -0.30277 0.02924 0.03418 46 1PZ -0.12863 -0.01756 -0.14970 0.05175 -0.03986 47 1D 0 -0.03979 -0.02147 0.01107 -0.00166 -0.00920 48 1D+1 0.02007 -0.00941 0.03639 -0.00886 0.00191 49 1D-1 0.01504 -0.02115 0.04633 -0.00977 -0.00682 50 1D+2 -0.05942 -0.04307 0.01946 -0.00414 -0.00795 51 1D-2 0.05845 0.00230 0.02860 -0.00222 0.00452 52 17 O 1S 0.37401 -0.27273 0.59729 -0.10083 0.01970 53 1PX 0.09402 0.01973 0.13309 -0.02329 -0.05900 54 1PY 0.16049 -0.01288 0.12024 -0.03724 -0.02312 55 1PZ 0.11541 -0.08211 0.09269 0.00980 0.00277 56 18 H 1S 0.04512 -0.06917 -0.06749 0.04975 -0.16008 57 19 H 1S 0.02075 -0.09667 -0.05226 0.00666 0.17539 6 7 8 9 10 O O O O O Eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71659 1 1 C 1S 0.37686 0.25397 0.17507 0.10571 -0.22437 2 1PX 0.01631 -0.06089 -0.11035 -0.06740 0.15782 3 1PY 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1PX 0.06609 0.04450 0.12066 0.06007 0.12135 24 1PY -0.15827 -0.10309 0.05333 0.10338 -0.22558 25 1PZ 0.07083 0.06083 0.16305 -0.06816 0.08529 26 8 H 1S -0.12192 0.20298 0.08704 -0.01000 0.20651 27 9 C 1S 0.29882 0.26218 -0.04298 -0.15154 0.21144 28 1PX 0.07651 -0.01661 0.08201 -0.01038 0.11089 29 1PY 0.13489 -0.25073 0.19086 0.00724 0.01520 30 1PZ 0.09299 -0.02093 0.09139 -0.08066 0.13660 31 10 C 1S -0.24215 0.32344 -0.10589 0.11440 -0.23694 32 1PX 0.09569 0.09880 -0.06965 -0.05357 0.02414 33 1PY 0.02690 -0.08063 -0.00925 -0.05516 0.13168 34 1PZ 0.19829 0.16183 -0.17871 -0.08838 0.07239 35 11 H 1S 0.15837 0.17144 -0.00711 -0.11080 0.18936 36 12 H 1S -0.11858 0.19702 -0.04710 0.08135 -0.18728 37 13 H 1S 0.16671 0.11899 0.18436 0.08556 -0.14790 38 14 H 1S -0.13801 0.15017 0.18450 0.01919 0.16158 39 15 O 1S -0.05658 0.04158 0.08318 -0.46899 -0.14909 40 1PX 0.00089 0.01635 0.00749 -0.04853 -0.00606 41 1PY -0.00396 -0.00395 0.03587 -0.22336 -0.09510 42 1PZ 0.00642 -0.01891 0.01489 0.05224 0.00176 43 16 S 1S 0.04863 -0.00907 -0.07788 0.48626 0.16513 44 1PX -0.00664 0.04606 0.00325 -0.00176 0.02101 45 1PY -0.02471 -0.02008 0.01870 -0.05945 -0.01558 46 1PZ 0.02891 -0.06762 0.04457 0.06960 -0.00786 47 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 48 1D+1 -0.00058 0.00781 -0.00486 -0.00258 0.00357 49 1D-1 0.00381 0.00578 -0.00429 0.00638 -0.00474 50 1D+2 0.00293 -0.01170 -0.00243 0.00997 0.00393 51 1D-2 -0.00062 0.00759 -0.00102 -0.00608 0.00178 52 17 O 1S -0.05032 0.05061 0.13593 -0.46266 -0.15589 53 1PX 0.06767 0.08123 -0.09724 0.18374 0.01984 54 1PY 0.04198 -0.00065 -0.08552 0.16076 0.08152 55 1PZ -0.00740 -0.02128 -0.03067 0.16084 0.04601 56 18 H 1S 0.11424 -0.11200 0.24349 0.04732 -0.06641 57 19 H 1S -0.14882 -0.07831 0.24036 0.01706 0.07500 11 12 13 14 15 O O O O O Eigenvalues -- -0.63357 -0.60732 -0.60121 -0.58670 -0.54654 1 1 C 1S 0.08613 -0.02138 -0.04888 0.00330 -0.00371 2 1PX -0.19245 -0.01477 0.23072 -0.13396 -0.07490 3 1PY 0.13868 0.32316 -0.04157 -0.01138 0.03674 4 1PZ -0.12255 0.13225 0.27542 -0.00276 -0.09410 5 2 C 1S -0.10191 -0.05174 0.19245 -0.06075 -0.01378 6 1PX 0.10623 0.03502 -0.17836 -0.09601 0.11198 7 1PY -0.05228 0.28938 0.06654 -0.07541 -0.03542 8 1PZ 0.09400 0.14279 -0.02771 0.15033 0.02886 9 3 C 1S -0.10777 0.00386 -0.20183 0.07761 0.01243 10 1PX 0.01852 -0.20462 -0.02394 -0.15938 0.02569 11 1PY -0.13197 0.01917 -0.13039 0.00024 0.02383 12 1PZ -0.03499 -0.23197 -0.02449 0.13328 -0.08840 13 4 C 1S 0.09740 -0.04189 0.04109 -0.01143 -0.00164 14 1PX -0.11116 -0.20710 -0.09397 -0.05522 -0.00447 15 1PY 0.23967 -0.05006 0.27971 -0.15996 0.00215 16 1PZ 0.00738 -0.25397 0.07188 0.00970 -0.07401 17 5 H 1S 0.17565 0.20028 -0.09366 0.02898 0.04079 18 6 C 1S -0.01778 0.08544 -0.12931 0.10511 0.04553 19 1PX 0.14273 0.14199 -0.02163 -0.21246 -0.05810 20 1PY 0.10336 -0.26810 -0.00736 -0.15040 0.01228 21 1PZ 0.22022 -0.05090 0.25303 0.11518 0.01721 22 7 C 1S -0.02496 0.03166 0.19434 -0.00669 -0.01795 23 1PX -0.08864 0.18942 0.13262 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0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.856821 Mulliken charges: 1 1 C -0.319906 2 C -0.021813 3 C 0.069535 4 C -0.357987 5 H 0.161126 6 C 0.122736 7 C -0.345772 8 H 0.158951 9 C -0.005677 10 C -0.339788 11 H 0.136608 12 H 0.166723 13 H 0.156597 14 H 0.161017 15 O -0.612405 16 S 1.169939 17 O -0.610829 18 H 0.167763 19 H 0.143179 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002182 2 C -0.021813 3 C 0.069535 4 C -0.038018 6 C 0.265915 7 C -0.178009 9 C 0.130931 10 C -0.173065 15 O -0.612405 16 S 1.169939 17 O -0.610829 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6166 Y= -1.0774 Z= 1.4842 Tot= 1.9349 N-N= 3.495547816252D+02 E-N=-6.274434398042D+02 KE=-3.453928017479D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168408 -0.927397 2 O -1.107198 -1.027382 3 O -1.071312 -0.931041 4 O -1.014350 -1.021955 5 O -0.990058 -1.003304 6 O -0.899025 -0.909160 7 O -0.848096 -0.862474 8 O -0.772123 -0.773509 9 O -0.748550 -0.638205 10 O -0.716585 -0.719273 11 O -0.633575 -0.629357 12 O -0.607322 -0.580563 13 O -0.601206 -0.604243 14 O -0.586696 -0.497788 15 O -0.546543 -0.405661 16 O -0.539330 -0.464973 17 O -0.525064 -0.511791 18 O -0.518669 -0.434544 19 O -0.510342 -0.528885 20 O -0.490992 -0.485146 21 O -0.471885 -0.380378 22 O -0.453998 -0.435128 23 O -0.443486 -0.394722 24 O -0.433308 -0.382399 25 O -0.426188 -0.355209 26 O -0.402674 -0.386111 27 O -0.369115 -0.361202 28 O -0.350106 -0.281327 29 O -0.307683 -0.336514 30 V -0.030770 -0.281996 31 V -0.015048 -0.177740 32 V 0.022347 -0.140862 33 V 0.028399 -0.244977 34 V 0.044692 -0.247387 35 V 0.084178 -0.212024 36 V 0.101590 -0.067998 37 V 0.133938 -0.221182 38 V 0.138737 -0.224530 39 V 0.152075 -0.239697 40 V 0.166335 -0.180799 41 V 0.173052 -0.214223 42 V 0.188409 -0.249076 43 V 0.195938 -0.212909 44 V 0.208030 -0.210071 45 V 0.209868 -0.234012 46 V 0.211692 -0.217186 47 V 0.214690 -0.225434 48 V 0.219739 -0.241864 49 V 0.222780 -0.243513 50 V 0.227005 -0.244670 51 V 0.228415 -0.232249 52 V 0.238943 -0.253143 53 V 0.275050 -0.067947 54 V 0.285035 -0.126673 55 V 0.290434 -0.107164 56 V 0.297718 -0.108781 57 V 0.326597 -0.045366 Total kinetic energy from orbitals=-3.453928017479D+01 1|1| IMPERIAL COLLEGE-CHWS-264|FTS|RPM6|ZDO|C8H8O2S1|AD5215|05-Dec-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint inte gral=grid=ultrafine pop=full||Title Card Required||0,1|C,-2.243626712, 0.8406038026,-1.1866470176|C,-1.3333937881,0.2268006745,-0.4183499305| C,-0.5686211615,0.8975805647,0.6661995219|C,-0.7102227301,2.1954065198 ,0.974255789|H,-2.5068477143,1.884198087,-1.0798789415|C,-1.0354978507 ,-1.2191988885,-0.6015675083|C,0.3623538275,0.0247949166,1.4146432146| H,-1.3840131564,2.8632002747,0.4588942198|C,0.1004419494,-1.3340379695 ,1.5117522093|C,-0.6271263418,-1.9801258159,0.4912746587|H,0.552523470 9,-1.9294623998,2.3055497337|H,-0.7286832642,-3.0597966028,0.488517976 8|H,-2.7886080839,0.3450617797,-1.9773291911|H,-0.1524611597,2.6824511 92,1.7604917994|O,2.1609900612,1.2271950081,-0.6549833023|S,1.68998132 24,-0.1090330274,-0.4906755309|O,0.7272732599,-0.891294669,-1.28228547 59|H,1.0021748944,0.5178625182,2.1471607919|H,-1.412772173,-1.69570886 5,-1.5084484673||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD= 4.482e-009|RMSF=2.661e-006|Dipole=-0.3009965,-0.3963704,0.5760082|PG=C 01 [X(C8H8O2S1)]||@ A MAN BEGINS CUTTING HIS WISDOM TEETH THE 1ST TIME HE BITES OFF MORE THAN HE CAN CHEW. Job cpu time: 0 days 0 hours 1 minutes 58.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 05 13:01:10 2017. 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.243626712,0.8406038026,-1.1866470176 C,0,-1.3333937881,0.2268006745,-0.4183499305 C,0,-0.5686211615,0.8975805647,0.6661995219 C,0,-0.7102227301,2.1954065198,0.974255789 H,0,-2.5068477143,1.884198087,-1.0798789415 C,0,-1.0354978507,-1.2191988885,-0.6015675083 C,0,0.3623538275,0.0247949166,1.4146432146 H,0,-1.3840131564,2.8632002747,0.4588942198 C,0,0.1004419494,-1.3340379695,1.5117522093 C,0,-0.6271263418,-1.9801258159,0.4912746587 H,0,0.5525234709,-1.9294623998,2.3055497337 H,0,-0.7286832642,-3.0597966028,0.4885179768 H,0,-2.7886080839,0.3450617797,-1.9773291911 H,0,-0.1524611597,2.682451192,1.7604917994 O,0,2.1609900612,1.2271950081,-0.6549833023 S,0,1.6899813224,-0.1090330274,-0.4906755309 O,0,0.7272732599,-0.891294669,-1.2822854759 H,0,1.0021748944,0.5178625182,2.1471607919 H,0,-1.412772173,-1.695708865,-1.5084484673 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.34 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0816 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0806 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.487 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.4877 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3414 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.4794 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0796 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.08 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(6,17) 1.9179 calculate D2E/DX2 analytically ! ! R12 R(6,19) 1.0917 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3872 calculate D2E/DX2 analytically ! ! R14 R(7,18) 1.0904 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.41 calculate D2E/DX2 analytically ! ! R16 R(9,11) 1.0904 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.0844 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4263 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4715 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 123.4155 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 123.5076 calculate D2E/DX2 analytically ! ! A3 A(5,1,13) 113.0769 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 124.1198 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.7063 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 115.1699 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 123.3444 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 115.2467 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 121.4025 calculate D2E/DX2 analytically ! ! A10 A(3,4,8) 123.6918 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 123.2968 calculate D2E/DX2 analytically ! ! A12 A(8,4,14) 113.009 calculate D2E/DX2 analytically ! ! A13 A(2,6,10) 119.5427 calculate D2E/DX2 analytically ! ! A14 A(2,6,17) 93.5303 calculate D2E/DX2 analytically ! ! A15 A(2,6,19) 117.2165 calculate D2E/DX2 analytically ! ! A16 A(10,6,17) 95.8777 calculate D2E/DX2 analytically ! ! A17 A(10,6,19) 120.973 calculate D2E/DX2 analytically ! ! A18 A(17,6,19) 95.5904 calculate D2E/DX2 analytically ! ! A19 A(3,7,9) 119.6353 calculate D2E/DX2 analytically ! ! A20 A(3,7,18) 116.2524 calculate D2E/DX2 analytically ! ! A21 A(9,7,18) 120.4419 calculate D2E/DX2 analytically ! ! A22 A(7,9,10) 119.7083 calculate D2E/DX2 analytically ! ! A23 A(7,9,11) 120.5007 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 119.3787 calculate D2E/DX2 analytically ! ! A25 A(6,10,9) 117.9565 calculate D2E/DX2 analytically ! ! A26 A(6,10,12) 120.9606 calculate D2E/DX2 analytically ! ! A27 A(9,10,12) 120.4216 calculate D2E/DX2 analytically ! ! A28 A(15,16,17) 130.7001 calculate D2E/DX2 analytically ! ! A29 A(6,17,16) 120.0838 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -0.3519 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) 178.8838 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) 179.5281 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,6) -1.2363 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -0.5797 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,7) 178.5058 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,4) -179.8536 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,7) -0.7681 calculate D2E/DX2 analytically ! ! D9 D(1,2,6,10) -149.9513 calculate D2E/DX2 analytically ! ! D10 D(1,2,6,17) 111.2537 calculate D2E/DX2 analytically ! ! D11 D(1,2,6,19) 13.1201 calculate D2E/DX2 analytically ! ! D12 D(3,2,6,10) 29.3496 calculate D2E/DX2 analytically ! ! D13 D(3,2,6,17) -69.4454 calculate D2E/DX2 analytically ! ! D14 D(3,2,6,19) -167.579 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,8) -0.4282 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,14) -179.8356 calculate D2E/DX2 analytically ! ! D17 D(7,3,4,8) -179.459 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,14) 1.1335 calculate D2E/DX2 analytically ! ! D19 D(2,3,7,9) -27.2657 calculate D2E/DX2 analytically ! ! D20 D(2,3,7,18) 174.2163 calculate D2E/DX2 analytically ! ! D21 D(4,3,7,9) 151.8392 calculate D2E/DX2 analytically ! ! D22 D(4,3,7,18) -6.6788 calculate D2E/DX2 analytically ! ! D23 D(2,6,10,9) -30.4705 calculate D2E/DX2 analytically ! ! D24 D(2,6,10,12) 158.812 calculate D2E/DX2 analytically ! ! D25 D(17,6,10,9) 66.9702 calculate D2E/DX2 analytically ! ! D26 D(17,6,10,12) -103.7473 calculate D2E/DX2 analytically ! ! D27 D(19,6,10,9) 167.1076 calculate D2E/DX2 analytically ! ! D28 D(19,6,10,12) -3.61 calculate D2E/DX2 analytically ! ! D29 D(2,6,17,16) 56.0104 calculate D2E/DX2 analytically ! ! D30 D(10,6,17,16) -64.1864 calculate D2E/DX2 analytically ! ! D31 D(19,6,17,16) 173.8146 calculate D2E/DX2 analytically ! ! D32 D(3,7,9,10) 28.1597 calculate D2E/DX2 analytically ! ! D33 D(3,7,9,11) -159.2553 calculate D2E/DX2 analytically ! ! D34 D(18,7,9,10) -174.2331 calculate D2E/DX2 analytically ! ! D35 D(18,7,9,11) -1.6481 calculate D2E/DX2 analytically ! ! D36 D(7,9,10,6) 1.2739 calculate D2E/DX2 analytically ! ! D37 D(7,9,10,12) 172.0436 calculate D2E/DX2 analytically ! ! D38 D(11,9,10,6) -171.3947 calculate D2E/DX2 analytically ! ! D39 D(11,9,10,12) -0.6251 calculate D2E/DX2 analytically ! ! D40 D(15,16,17,6) -105.7175 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.243627 0.840604 -1.186647 2 6 0 -1.333394 0.226801 -0.418350 3 6 0 -0.568621 0.897581 0.666200 4 6 0 -0.710223 2.195407 0.974256 5 1 0 -2.506848 1.884198 -1.079879 6 6 0 -1.035498 -1.219199 -0.601568 7 6 0 0.362354 0.024795 1.414643 8 1 0 -1.384013 2.863200 0.458894 9 6 0 0.100442 -1.334038 1.511752 10 6 0 -0.627126 -1.980126 0.491275 11 1 0 0.552523 -1.929462 2.305550 12 1 0 -0.728683 -3.059797 0.488518 13 1 0 -2.788608 0.345062 -1.977329 14 1 0 -0.152461 2.682451 1.760492 15 8 0 2.160990 1.227195 -0.654983 16 16 0 1.689981 -0.109033 -0.490676 17 8 0 0.727273 -0.891295 -1.282285 18 1 0 1.002175 0.517863 2.147161 19 1 0 -1.412772 -1.695709 -1.508448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339985 0.000000 3 C 2.498386 1.486967 0.000000 4 C 2.975957 2.490603 1.341381 0.000000 5 H 1.081561 2.135786 2.789073 2.746667 0.000000 6 C 2.458593 1.487691 2.511168 3.774726 3.467669 7 C 3.771391 2.505241 1.479404 2.460877 4.232297 8 H 2.745476 2.778979 2.138107 1.079602 2.141734 9 C 4.183908 2.866600 2.478452 3.661019 4.885853 10 C 3.658553 2.489328 2.883612 4.204194 4.575464 11 H 5.261859 3.952946 3.454939 4.514578 5.946838 12 H 4.507145 3.462630 3.964596 5.277636 5.483140 13 H 1.080622 2.135896 3.495978 4.056515 1.803814 14 H 4.055984 3.488864 2.134579 1.080036 3.774659 15 O 4.453400 3.642458 3.050401 3.440308 4.732959 16 S 4.106027 3.042830 2.730003 3.635580 4.683322 17 O 3.440184 2.498574 2.945507 4.084862 4.266599 18 H 4.664082 3.481586 2.191993 2.668739 4.959224 19 H 2.688263 2.211483 3.488099 4.668852 3.767812 6 7 8 9 10 6 C 0.000000 7 C 2.750748 0.000000 8 H 4.232260 3.466958 0.000000 9 C 2.402013 1.387247 4.574814 0.000000 10 C 1.392868 2.418964 4.902217 1.410021 0.000000 11 H 3.387863 2.156154 5.489073 1.090423 2.164656 12 H 2.161070 3.400408 5.959214 2.170875 1.084440 13 H 2.722687 4.640755 3.774797 4.831115 4.021505 14 H 4.645638 2.729063 1.800985 4.032123 4.855496 15 O 4.025572 2.994029 4.060084 3.937069 4.401637 16 S 2.944996 2.326101 4.380102 2.834958 3.135953 17 O 1.917879 2.871552 4.646017 2.897514 2.483036 18 H 3.837317 1.090444 3.747632 2.155551 3.411235 19 H 1.091710 3.828273 4.965372 3.397386 2.167262 11 12 13 14 15 11 H 0.000000 12 H 2.494143 0.000000 13 H 5.888945 4.681533 0.000000 14 H 4.697216 5.909599 5.136532 0.000000 15 O 4.616969 5.294913 5.198584 3.647512 0.000000 16 S 3.525145 3.939005 4.740686 4.031716 1.426307 17 O 3.739103 3.155623 3.791185 4.775362 2.633828 18 H 2.493326 4.306578 5.604580 2.483574 3.114164 19 H 4.296930 2.513282 2.505498 5.607374 4.695056 16 17 18 19 16 S 0.000000 17 O 1.471525 0.000000 18 H 2.797187 3.717848 0.000000 19 H 3.630493 2.297396 4.908701 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.405769 0.447124 -1.177651 2 6 0 -1.419938 -0.003279 -0.389721 3 6 0 -0.775453 0.800990 0.682128 4 6 0 -1.114917 2.069142 0.957549 5 1 0 -2.825096 1.440892 -1.097876 6 6 0 -0.904650 -1.391205 -0.535882 7 6 0 0.270317 0.097360 1.456664 8 1 0 -1.877501 2.614698 0.422410 9 6 0 0.216561 -1.282833 1.585629 10 6 0 -0.395470 -2.055558 0.577425 11 1 0 0.746538 -1.784010 2.396165 12 1 0 -0.332154 -3.137900 0.600572 13 1 0 -2.862214 -0.143752 -1.958848 14 1 0 -0.644512 2.653458 1.734576 15 8 0 1.884390 1.510038 -0.632193 16 16 0 1.619931 0.122020 -0.437716 17 8 0 0.794077 -0.815593 -1.215040 18 1 0 0.821399 0.698823 2.180279 19 1 0 -1.197176 -1.940543 -1.432814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955799 1.1016376 0.9363825 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.546243993931 0.844942346424 -2.225438389073 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 -2.683294736951 -0.006195924950 -0.736465530370 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 -1.465393167906 1.513652526498 1.289034917301 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 -2.106888191336 3.910112178554 1.809504872162 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 H5 Shell 5 S 6 bf 17 - 17 -5.338658310953 2.722890912169 -2.074684752469 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 C6 Shell 6 SP 6 bf 18 - 21 -1.709541363292 -2.628997297667 -1.012669797744 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 22 - 25 0.510825363341 0.183983540566 2.752696770343 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 H8 Shell 8 S 6 bf 26 - 26 -3.547963512539 4.941063272178 0.798238729480 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 C9 Shell 9 SP 6 bf 27 - 30 0.409240261775 -2.424203507589 2.996404993224 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 C10 Shell 10 SP 6 bf 31 - 34 -0.747330653717 -3.884440861502 1.091176055564 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 H11 Shell 11 S 6 bf 35 - 35 1.410752563305 -3.371290422857 4.528095504075 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 -0.627681004995 -5.929772178395 1.134916575350 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 -5.408800600539 -0.271652136936 -3.701685524522 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.217950987565 5.014308116803 3.277874358809 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 O15 Shell 15 SP 6 bf 39 - 42 3.560980140218 2.853557828217 -1.194670975929 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 S16 Shell 16 SPD 6 bf 43 - 51 3.061226827572 0.230584994633 -0.827163445015 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 O17 Shell 17 SP 6 bf 52 - 55 1.500588199552 -1.541247362398 -2.296092451652 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 1.552219610599 1.320584854192 4.120131147098 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 -2.262334824517 -3.667094059840 -2.707626845378 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 349.5547816252 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540402514E-02 A.U. after 2 cycles NFock= 1 Conv=0.62D-09 -V/T= 1.0003 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=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.70D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.23D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.86D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.27D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 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 -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63357 -0.60732 -0.60121 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42619 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13874 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23894 0.27505 0.28504 Alpha virt. eigenvalues -- 0.29043 0.29772 0.32660 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 1 1 C 1S 0.02795 -0.12918 -0.14401 -0.36936 0.27126 2 1PX 0.01888 -0.05784 -0.04952 -0.08637 0.05892 3 1PY -0.00558 0.02882 0.01941 0.01332 -0.08020 4 1PZ 0.01251 -0.04588 -0.04693 -0.07867 0.02172 5 2 C 1S 0.09642 -0.29671 -0.24433 -0.34320 0.25810 6 1PX 0.03862 -0.04825 0.00090 0.09980 -0.08193 7 1PY -0.00442 0.03581 -0.00903 -0.13133 -0.13766 8 1PZ 0.01846 -0.03498 -0.02841 0.05441 -0.14810 9 3 C 1S 0.12208 -0.26232 -0.25376 -0.26373 -0.35628 10 1PX 0.03357 -0.00488 0.00989 0.11108 -0.06808 11 1PY -0.03010 0.07159 0.01764 -0.11343 -0.12597 12 1PZ -0.01254 0.01807 0.00649 0.07667 -0.13449 13 4 C 1S 0.04182 -0.10383 -0.14568 -0.28329 -0.36013 14 1PX 0.01339 -0.01269 -0.01483 0.00358 -0.05863 15 1PY -0.02799 0.06516 0.07024 0.08499 0.10818 16 1PZ -0.00763 0.01554 0.01748 0.04932 -0.00811 17 5 H 1S 0.00938 -0.04275 -0.05452 -0.15693 0.07425 18 6 C 1S 0.08533 -0.30689 -0.16306 0.07356 0.37935 19 1PX 0.02479 -0.03353 0.03788 0.08466 -0.03943 20 1PY 0.03187 -0.05138 -0.02831 -0.11768 0.01504 21 1PZ 0.02667 -0.07936 -0.05412 0.10503 0.00062 22 7 C 1S 0.13612 -0.25192 -0.18785 0.16743 -0.33903 23 1PX -0.00152 0.06308 0.05363 0.03930 0.04862 24 1PY -0.01138 0.07120 0.01113 -0.16977 -0.05829 25 1PZ -0.05514 0.04925 0.02276 0.03358 0.00314 26 8 H 1S 0.01222 -0.03655 -0.05409 -0.13038 -0.11567 27 9 C 1S 0.09749 -0.28303 -0.16293 0.39603 -0.11299 28 1PX -0.00427 0.03993 0.03122 -0.01928 -0.03170 29 1PY 0.03262 -0.04339 -0.03447 -0.00730 -0.12224 30 1PZ -0.03771 0.08730 0.03376 -0.06431 -0.04832 31 10 C 1S 0.07803 -0.28541 -0.14944 0.33858 0.18677 32 1PX 0.00908 -0.00763 0.01281 0.05067 -0.06065 33 1PY 0.04380 -0.11363 -0.05613 0.06450 0.01347 34 1PZ -0.00471 0.01954 -0.00359 0.05450 -0.11476 35 11 H 1S 0.02571 -0.08306 -0.04976 0.15432 -0.04956 36 12 H 1S 0.01823 -0.08181 -0.04335 0.12602 0.07646 37 13 H 1S 0.00801 -0.04389 -0.04803 -0.13011 0.12842 38 14 H 1S 0.01455 -0.03217 -0.04942 -0.09149 -0.15499 39 15 O 1S 0.47371 0.42962 -0.33873 0.05215 0.09466 40 1PX -0.07208 -0.01599 0.00636 0.00252 0.00486 41 1PY -0.25709 -0.15230 0.07579 -0.01190 -0.02037 42 1PZ 0.02068 0.02006 -0.03884 0.01026 -0.00906 43 16 S 1S 0.61124 0.09342 0.11897 -0.00070 -0.01373 44 1PX -0.10417 0.14140 -0.14553 0.02207 0.02979 45 1PY 0.13472 0.27093 -0.30277 0.02924 0.03418 46 1PZ -0.12863 -0.01756 -0.14970 0.05175 -0.03986 47 1D 0 -0.03979 -0.02147 0.01107 -0.00166 -0.00920 48 1D+1 0.02007 -0.00941 0.03639 -0.00886 0.00191 49 1D-1 0.01504 -0.02115 0.04633 -0.00977 -0.00682 50 1D+2 -0.05942 -0.04307 0.01946 -0.00414 -0.00795 51 1D-2 0.05845 0.00230 0.02860 -0.00222 0.00452 52 17 O 1S 0.37401 -0.27273 0.59729 -0.10083 0.01970 53 1PX 0.09402 0.01973 0.13309 -0.02329 -0.05900 54 1PY 0.16049 -0.01288 0.12024 -0.03724 -0.02312 55 1PZ 0.11541 -0.08211 0.09269 0.00980 0.00277 56 18 H 1S 0.04512 -0.06917 -0.06749 0.04975 -0.16008 57 19 H 1S 0.02075 -0.09667 -0.05226 0.00666 0.17539 6 7 8 9 10 O O O O O Eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71659 1 1 C 1S 0.37686 0.25397 0.17507 0.10571 -0.22437 2 1PX 0.01631 -0.06089 -0.11035 -0.06740 0.15782 3 1PY 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1PX 0.06609 0.04450 0.12066 0.06007 0.12135 24 1PY -0.15827 -0.10309 0.05333 0.10338 -0.22558 25 1PZ 0.07083 0.06083 0.16305 -0.06816 0.08529 26 8 H 1S -0.12192 0.20298 0.08704 -0.01000 0.20651 27 9 C 1S 0.29882 0.26218 -0.04298 -0.15154 0.21144 28 1PX 0.07651 -0.01661 0.08201 -0.01038 0.11089 29 1PY 0.13489 -0.25073 0.19086 0.00724 0.01520 30 1PZ 0.09299 -0.02093 0.09139 -0.08066 0.13660 31 10 C 1S -0.24215 0.32344 -0.10589 0.11440 -0.23694 32 1PX 0.09569 0.09880 -0.06965 -0.05357 0.02414 33 1PY 0.02690 -0.08063 -0.00925 -0.05516 0.13168 34 1PZ 0.19829 0.16183 -0.17871 -0.08838 0.07239 35 11 H 1S 0.15837 0.17144 -0.00711 -0.11080 0.18936 36 12 H 1S -0.11858 0.19702 -0.04710 0.08135 -0.18728 37 13 H 1S 0.16671 0.11899 0.18436 0.08556 -0.14790 38 14 H 1S -0.13801 0.15017 0.18450 0.01919 0.16158 39 15 O 1S -0.05658 0.04158 0.08318 -0.46899 -0.14909 40 1PX 0.00089 0.01635 0.00749 -0.04853 -0.00606 41 1PY -0.00396 -0.00395 0.03587 -0.22336 -0.09510 42 1PZ 0.00642 -0.01891 0.01489 0.05224 0.00176 43 16 S 1S 0.04863 -0.00907 -0.07788 0.48626 0.16513 44 1PX -0.00664 0.04606 0.00325 -0.00176 0.02101 45 1PY -0.02471 -0.02008 0.01870 -0.05945 -0.01558 46 1PZ 0.02891 -0.06762 0.04457 0.06960 -0.00786 47 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 48 1D+1 -0.00058 0.00781 -0.00486 -0.00258 0.00357 49 1D-1 0.00381 0.00578 -0.00429 0.00638 -0.00474 50 1D+2 0.00293 -0.01170 -0.00243 0.00997 0.00393 51 1D-2 -0.00062 0.00759 -0.00102 -0.00608 0.00178 52 17 O 1S -0.05032 0.05061 0.13593 -0.46266 -0.15589 53 1PX 0.06767 0.08123 -0.09724 0.18374 0.01984 54 1PY 0.04198 -0.00065 -0.08552 0.16076 0.08152 55 1PZ -0.00740 -0.02128 -0.03067 0.16084 0.04601 56 18 H 1S 0.11424 -0.11200 0.24349 0.04732 -0.06641 57 19 H 1S -0.14882 -0.07831 0.24036 0.01706 0.07500 11 12 13 14 15 O O O O O Eigenvalues -- -0.63357 -0.60732 -0.60121 -0.58670 -0.54654 1 1 C 1S 0.08613 -0.02138 -0.04888 0.00330 -0.00371 2 1PX -0.19245 -0.01477 0.23072 -0.13396 -0.07490 3 1PY 0.13868 0.32316 -0.04157 -0.01138 0.03674 4 1PZ -0.12255 0.13225 0.27542 -0.00276 -0.09410 5 2 C 1S -0.10191 -0.05174 0.19245 -0.06075 -0.01378 6 1PX 0.10623 0.03502 -0.17836 -0.09601 0.11198 7 1PY -0.05228 0.28938 0.06654 -0.07541 -0.03542 8 1PZ 0.09400 0.14279 -0.02771 0.15033 0.02886 9 3 C 1S -0.10777 0.00386 -0.20183 0.07761 0.01243 10 1PX 0.01852 -0.20462 -0.02394 -0.15938 0.02569 11 1PY -0.13197 0.01917 -0.13039 0.00024 0.02383 12 1PZ -0.03499 -0.23197 -0.02449 0.13328 -0.08840 13 4 C 1S 0.09740 -0.04189 0.04109 -0.01143 -0.00164 14 1PX -0.11116 -0.20710 -0.09397 -0.05522 -0.00447 15 1PY 0.23967 -0.05006 0.27971 -0.15996 0.00215 16 1PZ 0.00738 -0.25397 0.07188 0.00970 -0.07401 17 5 H 1S 0.17565 0.20028 -0.09366 0.02898 0.04079 18 6 C 1S -0.01778 0.08544 -0.12931 0.10511 0.04553 19 1PX 0.14273 0.14199 -0.02163 -0.21246 -0.05810 20 1PY 0.10336 -0.26810 -0.00736 -0.15040 0.01228 21 1PZ 0.22022 -0.05090 0.25303 0.11518 0.01721 22 7 C 1S -0.02496 0.03166 0.19434 -0.00669 -0.01795 23 1PX -0.08864 0.18942 0.13262 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0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.856821 Mulliken charges: 1 1 C -0.319906 2 C -0.021813 3 C 0.069535 4 C -0.357987 5 H 0.161126 6 C 0.122736 7 C -0.345772 8 H 0.158951 9 C -0.005676 10 C -0.339788 11 H 0.136608 12 H 0.166723 13 H 0.156597 14 H 0.161017 15 O -0.612405 16 S 1.169939 17 O -0.610829 18 H 0.167763 19 H 0.143179 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002182 2 C -0.021813 3 C 0.069535 4 C -0.038018 6 C 0.265915 7 C -0.178009 9 C 0.130931 10 C -0.173065 15 O -0.612405 16 S 1.169939 17 O -0.610829 APT charges: 1 1 C -0.384267 2 C -0.021222 3 C 0.124473 4 C -0.441830 5 H 0.162702 6 C 0.317471 7 C -0.604793 8 H 0.158401 9 C 0.316021 10 C -0.749243 11 H 0.156117 12 H 0.217127 13 H 0.211957 14 H 0.213619 15 O -0.678058 16 S 1.197302 17 O -0.518522 18 H 0.180120 19 H 0.142629 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.009607 2 C -0.021222 3 C 0.124473 4 C -0.069811 6 C 0.460101 7 C -0.424673 9 C 0.472138 10 C -0.532116 15 O -0.678058 16 S 1.197302 17 O -0.518522 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6166 Y= -1.0774 Z= 1.4842 Tot= 1.9349 N-N= 3.495547816252D+02 E-N=-6.274434398256D+02 KE=-3.453928017526D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168408 -0.927397 2 O -1.107198 -1.027382 3 O -1.071312 -0.931041 4 O -1.014350 -1.021955 5 O -0.990058 -1.003304 6 O -0.899025 -0.909160 7 O -0.848096 -0.862474 8 O -0.772123 -0.773509 9 O -0.748550 -0.638205 10 O -0.716585 -0.719273 11 O -0.633575 -0.629357 12 O -0.607322 -0.580563 13 O -0.601206 -0.604243 14 O -0.586696 -0.497788 15 O -0.546543 -0.405661 16 O -0.539330 -0.464973 17 O -0.525064 -0.511791 18 O -0.518669 -0.434544 19 O -0.510342 -0.528885 20 O -0.490992 -0.485146 21 O -0.471885 -0.380378 22 O -0.453998 -0.435128 23 O -0.443486 -0.394722 24 O -0.433308 -0.382399 25 O -0.426188 -0.355209 26 O -0.402674 -0.386111 27 O -0.369115 -0.361202 28 O -0.350106 -0.281327 29 O -0.307683 -0.336514 30 V -0.030770 -0.281996 31 V -0.015048 -0.177740 32 V 0.022347 -0.140862 33 V 0.028399 -0.244977 34 V 0.044692 -0.247387 35 V 0.084178 -0.212024 36 V 0.101590 -0.067998 37 V 0.133938 -0.221182 38 V 0.138737 -0.224530 39 V 0.152075 -0.239697 40 V 0.166335 -0.180799 41 V 0.173052 -0.214223 42 V 0.188409 -0.249076 43 V 0.195938 -0.212909 44 V 0.208030 -0.210071 45 V 0.209868 -0.234012 46 V 0.211692 -0.217186 47 V 0.214690 -0.225434 48 V 0.219739 -0.241864 49 V 0.222780 -0.243513 50 V 0.227005 -0.244670 51 V 0.228415 -0.232249 52 V 0.238943 -0.253143 53 V 0.275050 -0.067947 54 V 0.285035 -0.126673 55 V 0.290434 -0.107164 56 V 0.297718 -0.108781 57 V 0.326597 -0.045366 Total kinetic energy from orbitals=-3.453928017526D+01 Exact polarizability: 93.878 11.235 130.079 19.088 6.214 92.179 Approx polarizability: 69.781 17.950 123.283 17.790 5.500 75.200 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 --- -482.7686 -1.4687 -0.9925 -0.0389 0.0604 0.5087 Low frequencies --- 2.2154 53.3886 97.6166 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9109275 14.0271246 46.6219292 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 -- -482.7686 53.3886 97.6166 Red. masses -- 9.3137 4.0848 6.4752 Frc consts -- 1.2789 0.0069 0.0364 IR Inten -- 36.8306 0.2386 1.9963 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.01 0.25 0.14 -0.19 0.07 0.05 0.02 2 6 0.02 0.04 -0.02 0.07 0.04 -0.02 0.06 0.00 0.00 3 6 0.01 0.02 0.00 -0.01 -0.01 0.07 0.11 -0.02 -0.01 4 6 -0.01 0.00 0.02 -0.15 -0.08 0.21 0.32 0.06 -0.14 5 1 -0.11 -0.06 0.09 0.35 0.19 -0.28 0.10 0.06 0.04 6 6 0.45 0.19 -0.25 -0.02 0.00 0.06 0.02 -0.01 -0.03 7 6 0.24 0.05 -0.29 0.05 0.01 0.01 -0.02 -0.11 0.07 8 1 -0.05 -0.01 0.06 -0.21 -0.10 0.28 0.45 0.15 -0.24 9 6 -0.02 -0.07 -0.05 0.04 0.01 0.03 -0.07 -0.11 0.02 10 6 0.07 0.02 0.07 -0.02 0.01 0.07 -0.05 -0.06 -0.03 11 1 -0.22 0.06 0.16 0.07 0.02 0.01 -0.13 -0.16 0.03 12 1 -0.28 0.01 0.07 -0.07 0.01 0.10 -0.07 -0.07 -0.07 13 1 0.03 -0.01 -0.03 0.32 0.17 -0.25 0.04 0.07 0.01 14 1 0.01 0.01 0.00 -0.21 -0.11 0.28 0.38 0.05 -0.17 15 8 -0.04 -0.01 -0.01 -0.13 0.00 -0.14 -0.41 0.12 -0.07 16 16 -0.07 -0.02 0.13 -0.02 -0.01 -0.04 -0.03 0.06 0.05 17 8 -0.36 -0.13 0.14 0.00 -0.09 0.02 0.10 -0.09 0.08 18 1 0.11 -0.02 -0.13 0.08 0.02 -0.03 -0.04 -0.16 0.13 19 1 0.31 0.08 -0.14 -0.06 -0.03 0.08 0.03 0.03 -0.06 4 5 6 A A A Frequencies -- 146.6743 181.2282 222.1756 Red. masses -- 6.8149 10.3130 5.5521 Frc consts -- 0.0864 0.1996 0.1615 IR Inten -- 5.2177 0.3182 14.9214 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.00 0.17 -0.11 0.03 0.06 0.06 0.00 0.04 2 6 -0.01 0.07 -0.03 -0.01 0.07 -0.04 0.08 0.05 0.04 3 6 -0.04 0.04 0.01 0.02 0.10 -0.08 -0.06 0.05 0.12 4 6 -0.14 -0.02 0.13 -0.12 0.04 0.03 -0.03 0.10 -0.01 5 1 -0.32 -0.06 0.32 -0.13 0.02 0.09 -0.07 -0.06 0.13 6 6 0.04 0.09 -0.12 -0.04 0.06 0.00 0.22 0.10 -0.07 7 6 -0.06 0.01 0.00 0.11 0.14 -0.15 -0.22 0.03 0.28 8 1 -0.16 -0.01 0.17 -0.23 -0.02 0.13 0.11 0.12 -0.20 9 6 -0.12 0.01 -0.04 0.12 0.16 -0.09 -0.03 0.02 0.09 10 6 -0.08 0.05 -0.10 0.03 0.12 -0.01 0.22 0.05 -0.09 11 1 -0.18 -0.04 -0.03 0.20 0.18 -0.12 -0.07 0.00 0.10 12 1 -0.10 0.04 -0.13 0.04 0.12 0.03 0.38 0.06 -0.21 13 1 -0.24 0.01 0.18 -0.18 0.00 0.12 0.17 0.02 -0.03 14 1 -0.21 -0.07 0.21 -0.11 0.05 0.02 -0.15 0.11 0.04 15 8 0.00 -0.03 -0.33 -0.39 -0.03 0.39 -0.05 -0.11 -0.04 16 16 0.14 -0.01 0.08 0.14 -0.21 -0.03 -0.05 -0.10 -0.05 17 8 0.25 -0.14 0.13 0.14 -0.14 -0.12 -0.04 -0.03 -0.16 18 1 -0.07 -0.03 0.04 0.18 0.20 -0.24 -0.30 0.02 0.34 19 1 0.12 0.16 -0.19 -0.07 0.04 0.02 0.19 0.12 -0.08 7 8 9 A A A Frequencies -- 252.8158 296.5459 327.8747 Red. masses -- 4.6260 11.4267 3.0712 Frc consts -- 0.1742 0.5920 0.1945 IR Inten -- 13.8948 40.5798 16.3058 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.11 0.05 0.00 0.15 0.10 0.04 0.19 0.12 2 6 0.13 0.01 -0.05 0.03 0.01 -0.02 0.01 -0.05 0.02 3 6 0.10 0.01 -0.03 -0.02 0.02 0.01 0.02 -0.06 0.02 4 6 0.00 -0.04 0.10 -0.04 0.03 -0.06 -0.16 -0.06 -0.19 5 1 -0.11 -0.16 0.08 0.05 0.16 0.27 0.21 0.25 0.31 6 6 0.13 0.00 -0.03 0.01 0.00 -0.05 0.03 -0.03 -0.01 7 6 0.02 -0.02 0.03 -0.03 0.02 0.01 0.01 -0.03 0.04 8 1 0.01 -0.02 0.12 -0.01 0.01 -0.12 -0.20 -0.27 -0.37 9 6 -0.24 0.00 0.16 0.13 0.01 -0.11 -0.02 -0.04 0.03 10 6 -0.18 0.01 0.12 0.07 0.00 -0.07 -0.02 -0.03 0.03 11 1 -0.47 -0.01 0.30 0.29 0.01 -0.22 -0.05 -0.05 0.04 12 1 -0.38 0.01 0.24 0.13 0.00 -0.10 -0.06 -0.03 0.04 13 1 -0.02 -0.18 0.11 -0.11 0.27 0.07 -0.10 0.40 0.06 14 1 -0.07 -0.11 0.20 -0.10 0.06 -0.04 -0.32 0.15 -0.26 15 8 0.02 0.07 0.10 0.20 0.04 0.21 -0.02 0.03 0.01 16 16 0.01 0.05 -0.17 -0.27 0.12 -0.13 0.09 0.00 -0.06 17 8 0.04 -0.03 -0.08 0.21 -0.50 0.21 -0.08 0.03 0.07 18 1 0.10 -0.04 -0.03 -0.02 0.02 0.00 0.00 -0.03 0.04 19 1 0.21 -0.01 -0.05 -0.11 0.00 -0.01 0.04 -0.03 -0.02 10 11 12 A A A Frequencies -- 334.9874 401.4684 427.4714 Red. masses -- 7.2732 2.5836 3.0193 Frc consts -- 0.4809 0.2453 0.3251 IR Inten -- 72.0524 0.0324 2.6774 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.11 0.16 -0.06 0.13 -0.02 0.05 0.02 -0.01 2 6 0.15 -0.04 -0.07 -0.11 -0.08 -0.06 -0.14 -0.07 0.18 3 6 0.16 0.00 -0.11 -0.06 -0.07 -0.11 -0.16 -0.04 0.16 4 6 -0.08 -0.08 -0.06 0.10 -0.07 0.07 0.01 0.05 -0.04 5 1 0.21 0.19 0.31 0.15 0.21 0.11 -0.09 -0.05 0.14 6 6 -0.01 -0.09 -0.01 0.02 -0.06 0.00 0.05 0.02 -0.01 7 6 0.15 0.03 -0.06 -0.04 0.03 -0.05 0.05 0.00 -0.10 8 1 -0.17 -0.21 -0.08 0.07 0.10 0.30 -0.17 -0.05 0.12 9 6 -0.04 0.05 0.06 -0.08 0.06 0.12 -0.06 0.00 0.01 10 6 0.01 0.02 0.03 0.16 0.02 0.00 -0.05 -0.01 0.03 11 1 -0.19 0.05 0.16 -0.27 0.14 0.28 -0.11 0.02 0.05 12 1 0.00 0.02 0.12 0.40 0.03 -0.05 -0.10 -0.02 0.05 13 1 -0.26 0.23 0.25 -0.21 0.30 -0.05 0.38 0.19 -0.32 14 1 -0.24 -0.02 -0.02 0.32 -0.24 0.07 0.36 0.24 -0.39 15 8 0.01 -0.08 -0.07 0.00 0.01 0.01 0.02 0.01 0.00 16 16 -0.20 -0.01 0.19 0.02 0.00 -0.02 0.00 0.01 0.00 17 8 0.16 0.08 -0.30 -0.01 -0.01 0.02 0.12 -0.02 -0.12 18 1 0.15 0.05 -0.07 -0.09 0.11 -0.07 0.17 0.00 -0.19 19 1 0.01 -0.11 0.01 0.07 -0.12 0.03 0.16 0.08 -0.08 13 14 15 A A A Frequencies -- 455.3124 490.9637 550.0941 Red. masses -- 2.7444 3.6168 3.3713 Frc consts -- 0.3352 0.5137 0.6011 IR Inten -- 7.1828 3.2450 3.2612 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.06 -0.03 0.10 0.01 0.12 -0.07 0.06 -0.04 2 6 -0.02 0.00 -0.13 0.12 -0.12 -0.01 -0.07 0.10 -0.01 3 6 -0.09 -0.13 0.01 -0.12 0.11 -0.04 -0.06 0.06 -0.01 4 6 0.07 -0.09 -0.01 0.01 0.14 0.08 -0.05 0.07 -0.02 5 1 -0.22 -0.02 0.24 0.23 0.06 0.32 0.15 0.18 -0.31 6 6 0.08 0.04 -0.03 0.07 -0.17 -0.01 0.08 0.10 0.17 7 6 -0.05 0.00 0.08 -0.16 0.06 -0.09 -0.06 -0.14 -0.14 8 1 0.26 0.07 -0.12 0.18 0.39 0.10 0.23 0.20 -0.29 9 6 0.17 0.01 0.02 0.00 0.05 -0.15 0.04 -0.17 0.09 10 6 -0.11 0.10 0.12 -0.06 -0.17 0.05 0.06 -0.12 0.10 11 1 0.42 -0.03 -0.17 0.21 0.17 -0.21 0.08 -0.03 0.13 12 1 -0.42 0.08 0.26 -0.19 -0.16 0.26 0.00 -0.13 -0.07 13 1 0.01 0.21 -0.20 -0.06 0.19 0.08 -0.31 -0.09 0.21 14 1 0.04 -0.21 0.10 0.04 -0.09 0.24 -0.34 -0.04 0.24 15 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.02 0.00 16 16 0.00 0.00 0.01 0.02 0.00 0.01 0.01 0.01 0.00 17 8 0.02 0.01 -0.05 -0.03 0.03 -0.01 0.06 -0.02 -0.08 18 1 -0.08 0.10 0.02 -0.16 0.03 -0.06 -0.02 -0.13 -0.17 19 1 0.16 -0.07 0.01 0.09 -0.14 -0.03 0.10 0.10 0.16 16 17 18 A A A Frequencies -- 596.8081 603.7358 720.9550 Red. masses -- 1.1847 1.4054 3.5491 Frc consts -- 0.2486 0.3018 1.0869 IR Inten -- 5.4495 5.3381 5.5870 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.02 -0.01 0.00 0.00 -0.03 0.03 2 6 0.00 -0.01 0.01 -0.05 -0.06 0.07 0.24 0.09 -0.20 3 6 -0.02 -0.02 0.04 -0.04 -0.05 0.06 -0.22 -0.08 0.20 4 6 0.01 0.00 0.00 0.02 -0.02 0.00 0.01 0.03 -0.01 5 1 -0.20 -0.12 0.20 0.48 0.21 -0.43 0.06 0.00 0.00 6 6 -0.05 -0.02 0.00 0.02 0.00 -0.07 -0.07 -0.03 -0.02 7 6 0.06 0.02 -0.04 0.03 0.05 0.03 0.02 -0.03 -0.07 8 1 0.43 0.19 -0.42 0.21 0.07 -0.18 -0.03 0.02 0.03 9 6 -0.04 0.02 0.01 -0.01 0.05 -0.03 -0.02 -0.02 0.07 10 6 0.02 0.02 -0.02 -0.04 0.05 -0.02 0.04 0.05 -0.02 11 1 -0.11 0.02 0.05 0.01 0.00 -0.07 -0.06 -0.02 0.09 12 1 0.13 0.02 -0.04 -0.03 0.05 0.02 0.10 0.05 -0.05 13 1 0.24 0.09 -0.20 -0.37 -0.21 0.38 -0.30 -0.16 0.31 14 1 -0.39 -0.18 0.36 -0.12 -0.09 0.13 0.30 0.17 -0.30 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 8 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.03 18 1 0.15 0.03 -0.12 0.08 0.05 -0.02 0.27 0.03 -0.31 19 1 -0.08 -0.02 0.01 0.13 0.04 -0.13 -0.32 -0.15 0.14 19 20 21 A A A Frequencies -- 779.3106 823.6092 840.7492 Red. masses -- 1.4030 5.1099 2.8435 Frc consts -- 0.5020 2.0422 1.1842 IR Inten -- 112.2843 0.7731 1.6244 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.10 -0.08 0.06 -0.12 0.01 -0.12 2 6 -0.01 0.00 0.02 -0.02 -0.14 0.10 -0.09 -0.04 -0.10 3 6 -0.01 -0.02 0.01 0.00 0.12 -0.12 0.04 0.10 0.09 4 6 0.00 -0.01 0.00 -0.06 0.12 0.00 0.00 0.15 0.07 5 1 0.03 0.01 -0.05 0.27 0.00 0.16 0.01 0.07 0.04 6 6 -0.03 0.00 -0.01 -0.08 -0.03 -0.18 0.01 -0.15 -0.07 7 6 0.00 0.02 0.00 -0.09 -0.17 -0.09 0.12 -0.01 0.11 8 1 0.05 0.02 -0.03 -0.07 0.26 0.17 -0.05 -0.04 -0.09 9 6 0.03 -0.01 -0.04 0.14 -0.15 0.23 0.04 -0.03 0.01 10 6 0.06 0.01 -0.02 0.00 0.30 -0.04 0.06 -0.05 -0.02 11 1 -0.35 0.04 0.23 0.13 -0.26 0.14 -0.22 -0.12 0.13 12 1 -0.44 -0.01 0.22 -0.25 0.26 -0.07 -0.30 -0.07 0.31 13 1 0.01 -0.02 0.01 0.07 0.08 -0.03 -0.29 0.25 -0.18 14 1 0.00 -0.02 0.01 -0.03 -0.04 0.11 -0.21 0.39 -0.01 15 8 0.02 0.06 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 16 16 0.03 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 17 8 -0.02 -0.07 -0.08 0.00 0.01 0.03 0.03 0.04 0.03 18 1 -0.37 -0.02 0.33 0.05 -0.03 -0.30 0.28 -0.10 0.06 19 1 -0.49 -0.12 0.21 -0.19 -0.15 -0.06 0.17 -0.21 -0.08 22 23 24 A A A Frequencies -- 856.1160 916.8012 947.1550 Red. masses -- 2.6355 1.4186 1.5576 Frc consts -- 1.1381 0.7025 0.8233 IR Inten -- 6.6280 2.7851 7.9023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.03 -0.01 0.03 0.01 -0.01 0.13 0.06 2 6 -0.01 -0.03 -0.05 -0.02 0.01 0.02 0.00 0.04 0.00 3 6 0.03 0.04 0.03 0.03 0.00 -0.03 0.00 0.00 0.01 4 6 0.00 0.05 0.03 0.01 -0.02 -0.01 0.02 0.00 0.03 5 1 0.02 0.01 0.08 -0.09 0.00 -0.12 -0.42 -0.06 -0.45 6 6 -0.02 -0.06 -0.04 0.03 0.00 -0.01 -0.03 -0.12 -0.07 7 6 0.03 0.00 0.05 -0.07 0.01 0.06 -0.03 -0.02 -0.05 8 1 -0.05 -0.04 -0.01 -0.05 -0.03 0.06 -0.01 -0.14 -0.09 9 6 -0.05 -0.02 0.04 -0.07 0.02 0.03 0.02 0.00 0.04 10 6 -0.09 0.02 0.07 0.08 -0.04 -0.05 0.02 0.01 0.02 11 1 0.38 -0.10 -0.27 0.28 0.01 -0.21 0.06 0.08 0.06 12 1 0.68 0.04 -0.28 -0.35 -0.05 0.21 0.06 0.01 0.19 13 1 -0.09 0.11 -0.08 0.09 -0.07 0.01 0.36 -0.39 0.17 14 1 -0.06 0.15 -0.02 0.01 -0.07 0.02 -0.08 0.14 -0.03 15 8 0.04 0.14 -0.01 0.01 0.04 -0.01 0.00 0.01 0.00 16 16 0.05 0.01 0.05 0.01 0.00 0.02 0.00 0.00 0.00 17 8 -0.10 -0.14 -0.13 -0.02 -0.03 -0.02 -0.01 -0.01 0.00 18 1 0.03 -0.06 0.10 0.56 0.07 -0.48 -0.18 0.02 0.04 19 1 -0.06 -0.17 0.04 -0.26 -0.04 0.10 0.29 -0.09 -0.18 25 26 27 A A A Frequencies -- 949.8986 980.5225 989.3798 Red. masses -- 1.5538 1.5750 1.5625 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4807 2.6661 47.8351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.01 -0.02 0.02 0.00 -0.02 0.04 0.02 2 6 0.01 0.01 -0.01 -0.02 0.00 0.00 -0.03 -0.01 0.01 3 6 -0.03 0.02 -0.02 -0.01 0.01 0.01 0.01 0.00 -0.01 4 6 -0.11 0.03 -0.10 -0.04 0.01 -0.02 0.01 0.01 0.00 5 1 -0.15 -0.02 -0.13 -0.03 0.02 -0.11 -0.07 0.02 -0.20 6 6 -0.01 -0.03 0.00 0.04 -0.02 -0.03 0.12 -0.01 -0.06 7 6 0.08 0.01 0.10 0.11 0.00 -0.03 -0.03 0.00 0.02 8 1 0.05 0.56 0.33 0.07 0.21 0.04 -0.03 -0.05 0.00 9 6 0.05 -0.03 -0.01 -0.12 0.00 0.07 0.05 0.00 -0.05 10 6 -0.02 -0.03 0.00 0.03 0.00 -0.01 -0.10 -0.01 0.05 11 1 -0.23 -0.15 0.10 0.52 -0.09 -0.39 -0.24 0.01 0.14 12 1 0.06 -0.03 -0.04 -0.05 0.00 0.08 0.39 0.01 -0.15 13 1 0.10 -0.12 0.06 0.03 -0.03 0.00 0.11 -0.08 0.01 14 1 0.30 -0.45 0.08 0.11 -0.11 -0.01 -0.07 0.02 0.03 15 8 0.00 0.02 0.00 -0.01 -0.05 0.01 -0.01 -0.05 0.00 16 16 0.00 0.00 0.01 -0.01 0.01 -0.02 0.00 0.01 -0.01 17 8 -0.01 -0.02 -0.01 0.04 0.04 0.03 0.04 0.04 0.02 18 1 0.19 -0.03 0.02 -0.31 -0.12 0.39 0.16 0.01 -0.14 19 1 0.16 0.02 -0.09 -0.31 -0.15 0.18 -0.63 -0.27 0.35 28 29 30 A A A Frequencies -- 1028.5610 1039.6119 1138.6130 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0248 102.9525 7.8864 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.04 -0.11 -0.06 0.11 0.00 0.00 0.00 2 6 -0.02 -0.01 0.02 0.04 0.02 -0.04 -0.01 -0.02 -0.01 3 6 0.04 0.02 -0.04 0.01 0.00 -0.01 0.03 0.00 0.04 4 6 -0.11 -0.05 0.11 -0.04 -0.02 0.04 -0.01 -0.01 -0.02 5 1 -0.16 -0.08 0.14 0.45 0.22 -0.42 0.00 0.00 0.01 6 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.03 0.06 7 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.06 -0.05 -0.04 8 1 0.45 0.19 -0.44 0.15 0.07 -0.15 0.00 0.02 0.02 9 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 -0.11 10 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.12 0.02 11 1 -0.03 0.01 0.02 -0.02 0.00 0.01 -0.11 -0.05 -0.10 12 1 0.02 0.00 -0.01 -0.01 0.00 -0.01 0.08 0.12 0.23 13 1 -0.14 -0.08 0.14 0.44 0.23 -0.43 0.02 -0.03 0.01 14 1 0.44 0.22 -0.43 0.16 0.07 -0.15 0.06 -0.09 0.01 15 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 18 1 0.06 0.01 -0.06 0.03 0.01 -0.03 0.27 -0.59 0.16 19 1 -0.04 -0.01 0.02 0.06 0.01 -0.02 0.33 -0.47 0.25 31 32 33 A A A Frequencies -- 1146.1856 1168.0716 1182.6702 Red. masses -- 1.4809 9.6161 1.0942 Frc consts -- 1.1463 7.7302 0.9017 IR Inten -- 31.9727 180.9420 7.8250 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.04 -0.01 -0.01 -0.02 0.00 0.01 0.00 2 6 0.00 0.09 0.04 -0.01 0.04 0.03 0.00 -0.03 -0.01 3 6 0.06 0.00 0.06 0.01 0.00 0.02 0.04 0.00 0.04 4 6 -0.03 -0.03 -0.04 0.00 -0.01 -0.03 -0.01 0.00 -0.01 5 1 0.07 0.02 0.07 0.01 0.01 0.00 -0.03 0.00 -0.03 6 6 -0.02 -0.04 -0.08 0.09 0.00 -0.02 -0.02 0.00 -0.03 7 6 -0.05 -0.04 -0.03 -0.01 -0.05 -0.04 -0.01 0.02 0.00 8 1 0.01 0.08 0.05 -0.03 0.00 0.03 0.01 0.04 0.03 9 6 0.02 0.01 0.01 0.00 0.03 -0.03 0.00 0.00 0.02 10 6 0.00 -0.02 0.03 -0.03 0.02 0.00 -0.01 -0.02 0.00 11 1 0.14 0.44 0.20 -0.02 0.03 0.00 0.21 0.62 0.26 12 1 0.28 0.01 0.47 0.31 0.05 0.52 -0.28 -0.05 -0.56 13 1 -0.15 0.16 -0.08 -0.09 0.07 -0.02 0.00 -0.01 0.00 14 1 0.11 -0.18 0.02 0.00 -0.10 0.06 0.03 -0.05 0.01 15 8 -0.01 -0.04 0.01 0.10 0.49 -0.07 0.00 0.02 0.00 16 16 0.01 0.03 0.00 -0.12 -0.32 -0.03 -0.01 -0.01 0.00 17 8 0.00 -0.01 -0.01 0.12 0.15 0.13 0.01 0.01 0.01 18 1 0.07 -0.23 0.05 -0.02 -0.24 0.15 0.09 -0.17 0.09 19 1 -0.20 0.34 -0.24 -0.24 0.10 0.03 0.07 -0.20 0.07 34 35 36 A A A Frequencies -- 1243.9552 1305.8679 1328.8575 Red. masses -- 1.3948 1.3362 1.2509 Frc consts -- 1.2717 1.3426 1.3014 IR Inten -- 0.6700 15.7654 19.1422 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.03 0.00 -0.01 0.00 -0.02 0.00 -0.02 2 6 0.01 -0.11 -0.06 0.02 0.04 0.04 -0.02 0.08 0.02 3 6 -0.08 0.00 -0.08 0.03 0.02 0.04 -0.06 0.03 -0.05 4 6 0.02 0.02 0.03 -0.01 0.00 -0.01 0.00 0.03 0.02 5 1 -0.07 -0.02 -0.08 -0.19 -0.07 -0.23 0.32 0.12 0.40 6 6 0.01 0.02 0.04 0.02 -0.09 0.00 -0.01 -0.01 -0.04 7 6 0.03 0.01 0.02 -0.05 0.05 -0.05 0.02 0.03 0.02 8 1 -0.01 -0.08 -0.06 -0.06 -0.26 -0.19 -0.10 -0.41 -0.31 9 6 0.01 0.02 0.01 0.02 0.04 0.02 0.02 -0.01 0.03 10 6 0.00 0.02 0.01 0.02 0.01 0.05 -0.01 -0.04 -0.01 11 1 0.02 0.04 0.02 -0.13 -0.39 -0.15 0.02 -0.01 0.03 12 1 -0.02 0.02 -0.02 -0.19 -0.01 -0.40 0.02 -0.03 0.02 13 1 0.11 -0.11 0.05 -0.24 0.30 -0.09 0.25 -0.34 0.09 14 1 -0.08 0.13 -0.02 0.24 -0.31 0.09 0.25 -0.32 0.11 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.30 -0.56 0.27 0.05 -0.17 0.06 0.09 -0.11 0.08 19 1 -0.25 0.55 -0.21 -0.07 0.14 -0.10 0.06 -0.16 0.04 37 38 39 A A A Frequencies -- 1344.5237 1371.1443 1433.9739 Red. masses -- 1.3759 2.4257 4.2648 Frc consts -- 1.4655 2.6869 5.1669 IR Inten -- 4.7702 26.3435 10.1562 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.04 0.05 -0.06 0.02 0.02 0.00 0.02 2 6 -0.03 0.06 0.00 0.02 0.19 0.12 0.00 -0.12 -0.05 3 6 0.05 -0.03 0.04 -0.15 -0.03 -0.17 0.09 0.00 0.09 4 6 0.01 -0.05 -0.02 0.04 -0.07 0.01 0.01 -0.03 -0.01 5 1 0.29 0.12 0.36 -0.08 -0.07 -0.12 -0.06 -0.04 -0.10 6 6 0.02 -0.08 -0.01 -0.01 -0.03 -0.06 -0.12 0.23 -0.12 7 6 -0.05 0.03 -0.04 0.04 0.04 0.04 -0.11 0.25 -0.11 8 1 0.10 0.34 0.27 0.07 0.15 0.14 0.04 0.07 0.08 9 6 0.01 0.04 0.01 0.02 0.00 0.04 0.11 -0.02 0.19 10 6 0.02 0.00 0.05 -0.01 -0.05 -0.02 -0.04 -0.21 -0.04 11 1 -0.09 -0.26 -0.11 0.03 0.00 0.04 -0.05 -0.47 -0.03 12 1 -0.13 -0.02 -0.27 0.00 -0.04 -0.03 0.19 -0.15 0.34 13 1 0.23 -0.33 0.07 -0.26 0.36 -0.07 0.00 0.01 0.00 14 1 -0.23 0.27 -0.11 -0.31 0.36 -0.13 -0.01 0.01 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 1 0.05 -0.13 0.04 0.22 -0.33 0.18 0.17 -0.31 0.20 19 1 -0.08 0.13 -0.09 0.17 -0.35 0.10 0.09 -0.31 0.10 40 41 42 A A A Frequencies -- 1491.2092 1600.3788 1761.1509 Red. masses -- 9.7056 8.6316 9.9170 Frc consts -- 12.7160 13.0253 18.1227 IR Inten -- 233.3683 50.8382 3.2577 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.02 -0.04 0.02 -0.03 0.12 -0.05 0.10 2 6 0.03 -0.01 0.01 0.01 0.03 0.02 -0.17 0.01 -0.17 3 6 -0.02 -0.02 -0.07 0.02 0.01 0.03 -0.15 0.63 0.15 4 6 0.01 0.01 0.02 0.02 -0.06 -0.01 0.13 -0.49 -0.11 5 1 -0.02 -0.03 -0.03 -0.01 0.04 0.03 0.03 -0.08 -0.01 6 6 -0.21 0.11 -0.22 0.16 -0.22 0.26 -0.01 -0.01 -0.01 7 6 0.00 0.22 0.10 -0.05 0.43 -0.05 0.04 -0.05 0.03 8 1 -0.01 -0.07 -0.01 0.05 0.00 0.04 0.19 -0.14 0.14 9 6 -0.18 -0.41 -0.25 -0.02 -0.46 0.01 0.00 -0.02 -0.01 10 6 0.26 0.06 0.51 -0.13 0.21 -0.28 0.01 0.00 0.02 11 1 0.06 -0.01 -0.09 0.18 0.20 0.21 0.00 0.00 0.03 12 1 0.07 0.00 -0.07 0.13 0.15 0.28 -0.01 -0.01 0.00 13 1 0.00 0.02 -0.01 0.00 -0.02 -0.02 0.06 0.02 0.07 14 1 -0.01 0.05 -0.01 -0.03 0.00 -0.03 -0.11 -0.15 -0.19 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.09 0.07 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.07 0.28 -0.12 0.13 0.02 0.12 -0.06 0.12 -0.03 19 1 -0.09 0.15 -0.24 -0.01 0.16 0.07 -0.04 0.02 -0.04 43 44 45 A A A Frequencies -- 1767.6301 2723.0432 2728.1392 Red. masses -- 9.8021 1.0946 1.0950 Frc consts -- 18.0448 4.7818 4.8015 IR Inten -- 3.6634 37.0403 40.8698 Atom AN X Y Z X Y Z X Y Z 1 6 -0.39 0.18 -0.31 0.00 -0.08 -0.04 0.00 0.01 0.00 2 6 0.48 -0.24 0.38 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 -0.10 0.20 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.05 -0.17 -0.03 -0.01 0.00 -0.01 -0.06 0.00 -0.06 5 1 -0.09 0.27 0.03 -0.31 0.65 0.02 0.03 -0.07 0.00 6 6 -0.03 0.06 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 7 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.01 8 1 0.07 -0.05 0.05 0.05 -0.04 0.04 0.50 -0.40 0.33 9 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.02 0.03 12 1 0.01 0.02 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 13 1 -0.11 -0.17 -0.20 0.30 0.32 0.48 -0.03 -0.04 -0.05 14 1 -0.07 -0.02 -0.08 0.03 0.04 0.05 0.26 0.40 0.47 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 0.01 -0.03 -0.01 -0.01 -0.01 -0.06 -0.07 -0.08 19 1 0.07 -0.09 0.03 -0.04 -0.08 -0.13 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1309 2743.3491 2753.0301 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7335 4.7445 4.7933 IR Inten -- 96.2028 23.7553 127.2211 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 5 1 0.06 -0.12 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 6 6 0.02 0.03 0.06 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.01 0.02 0.03 0.02 -0.03 -0.03 -0.04 8 1 -0.01 0.01 -0.01 -0.05 0.04 -0.03 0.07 -0.06 0.05 9 6 0.00 0.00 0.00 -0.03 0.03 -0.04 -0.02 0.01 -0.03 10 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 11 1 0.02 -0.02 0.02 0.39 -0.37 0.61 0.25 -0.25 0.40 12 1 -0.01 0.14 0.00 -0.01 0.10 0.00 -0.01 0.23 -0.01 13 1 -0.04 -0.04 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.01 -0.02 -0.02 -0.04 -0.04 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 -0.06 -0.07 -0.28 -0.30 -0.36 0.41 0.44 0.53 19 1 -0.26 -0.48 -0.80 0.03 0.05 0.09 -0.01 -0.02 -0.03 49 50 51 A A A Frequencies -- 2771.0372 2779.5131 2788.2650 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3607 220.5460 122.7348 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.04 -0.02 0.04 -0.02 0.01 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.05 0.01 5 1 -0.04 0.11 0.01 -0.23 0.54 0.04 0.12 -0.28 -0.02 6 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 0.02 -0.01 0.22 -0.16 0.16 0.42 -0.30 0.30 9 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 11 1 -0.10 0.10 -0.16 0.01 -0.01 0.01 -0.02 0.02 -0.04 12 1 -0.05 0.94 -0.03 0.01 -0.13 0.00 0.00 0.08 0.00 13 1 -0.05 -0.07 -0.09 -0.28 -0.35 -0.47 0.14 0.18 0.24 14 1 0.01 0.01 0.01 -0.15 -0.18 -0.24 -0.28 -0.35 -0.47 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 -0.06 -0.07 0.00 0.00 0.00 -0.03 -0.04 -0.05 19 1 0.04 0.07 0.11 -0.01 -0.02 -0.04 0.01 0.02 0.03 ------------------- - 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 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 -- 1392.998751638.234991927.35467 X 0.99028 -0.11565 0.07723 Y 0.11414 0.99318 0.02372 Z -0.07944 -0.01468 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06218 0.05287 0.04494 Rotational constants (GHZ): 1.29558 1.10164 0.93638 1 imaginary frequencies ignored. Zero-point vibrational energy 344635.6 (Joules/Mol) 82.36988 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.81 140.45 211.03 260.75 319.66 (Kelvin) 363.75 426.66 471.74 481.97 577.62 615.04 655.09 706.39 791.46 858.67 868.64 1037.29 1121.25 1184.99 1209.65 1231.76 1319.07 1362.74 1366.69 1410.75 1423.50 1479.87 1495.77 1638.21 1649.10 1680.59 1701.60 1789.77 1878.85 1911.93 1934.47 1972.77 2063.17 2145.51 2302.59 2533.90 2543.22 3917.85 3925.18 3936.68 3947.06 3960.99 3986.90 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151998 Sum of electronic and thermal Free Energies= 0.105054 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.811 98.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.672 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.501 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.316 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115995D-43 -43.935562 -101.165370 Total V=0 0.276636D+17 16.441909 37.858894 Vib (Bot) 0.180482D-57 -57.743567 -132.959476 Vib (Bot) 1 0.387073D+01 0.587793 1.353443 Vib (Bot) 2 0.210334D+01 0.322910 0.743528 Vib (Bot) 3 0.138376D+01 0.141060 0.324802 Vib (Bot) 4 0.110780D+01 0.044463 0.102380 Vib (Bot) 5 0.889488D+00 -0.050860 -0.117109 Vib (Bot) 6 0.770957D+00 -0.112970 -0.260122 Vib (Bot) 7 0.642548D+00 -0.192095 -0.442314 Vib (Bot) 8 0.570614D+00 -0.243658 -0.561042 Vib (Bot) 9 0.556051D+00 -0.254885 -0.586894 Vib (Bot) 10 0.443484D+00 -0.353122 -0.813095 Vib (Bot) 11 0.408406D+00 -0.388908 -0.895493 Vib (Bot) 12 0.375008D+00 -0.425959 -0.980808 Vib (Bot) 13 0.337431D+00 -0.471815 -1.086393 Vib (Bot) 14 0.285257D+00 -0.544763 -1.254364 Vib (Bot) 15 0.251018D+00 -0.600295 -1.382229 Vib (Bot) 16 0.246376D+00 -0.608402 -1.400898 Vib (V=0) 0.430431D+03 2.633904 6.064788 Vib (V=0) 1 0.440289D+01 0.643738 1.482261 Vib (V=0) 2 0.266196D+01 0.425201 0.979061 Vib (V=0) 3 0.197132D+01 0.294757 0.678703 Vib (V=0) 4 0.171541D+01 0.234369 0.539654 Vib (V=0) 5 0.152039D+01 0.181954 0.418965 Vib (V=0) 6 0.141890D+01 0.151951 0.349881 Vib (V=0) 7 0.131417D+01 0.118650 0.273203 Vib (V=0) 8 0.125868D+01 0.099916 0.230066 Vib (V=0) 9 0.124779D+01 0.096142 0.221376 Vib (V=0) 10 0.116834D+01 0.067569 0.155583 Vib (V=0) 11 0.114560D+01 0.059032 0.135926 Vib (V=0) 12 0.112500D+01 0.051154 0.117787 Vib (V=0) 13 0.110321D+01 0.042657 0.098222 Vib (V=0) 14 0.107565D+01 0.031671 0.072924 Vib (V=0) 15 0.105947D+01 0.025090 0.057772 Vib (V=0) 16 0.105741D+01 0.024242 0.055818 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750742D+06 5.875491 13.528817 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000831 0.000000278 0.000000581 2 6 -0.000003329 0.000000114 -0.000009272 3 6 0.000001311 0.000001521 0.000001001 4 6 -0.000001984 -0.000001531 0.000001856 5 1 0.000000121 -0.000000205 0.000000027 6 6 0.000001166 0.000001029 0.000010641 7 6 -0.000001233 -0.000003391 0.000005140 8 1 -0.000000153 -0.000000092 -0.000000098 9 6 -0.000002443 0.000000740 -0.000003669 10 6 0.000000036 0.000000055 -0.000002077 11 1 0.000000212 0.000000469 -0.000000388 12 1 -0.000000556 0.000000464 0.000001597 13 1 0.000000156 0.000000010 0.000000116 14 1 0.000000153 -0.000000039 0.000000022 15 8 -0.000001014 0.000000184 -0.000000519 16 16 0.000000693 -0.000003922 -0.000004922 17 8 0.000006569 0.000004403 0.000000490 18 1 0.000000688 0.000000193 -0.000001055 19 1 -0.000001221 -0.000000281 0.000000530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010641 RMS 0.000002661 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011329 RMS 0.000002202 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 --- -0.07494 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04213 0.04429 0.04712 Eigenvalues --- 0.05445 0.07218 0.07904 0.08495 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14736 0.15126 0.16088 Eigenvalues --- 0.18492 0.22372 0.25907 0.26451 0.26828 Eigenvalues --- 0.26897 0.27044 0.27599 0.27924 0.28068 Eigenvalues --- 0.28527 0.36633 0.37091 0.39172 0.44802 Eigenvalues --- 0.50192 0.53859 0.62494 0.75609 0.76644 Eigenvalues --- 0.81664 Eigenvectors required to have negative eigenvalues: R11 R19 D19 D32 R15 1 0.76463 -0.23248 0.18915 -0.18349 0.16936 D33 R10 R13 D23 D21 1 -0.16461 -0.16224 -0.15556 0.15021 0.14114 Angle between quadratic step and forces= 79.15 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036128 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R2 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R3 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R4 2.80996 0.00000 0.00000 0.00001 0.00001 2.80997 R5 2.81133 0.00000 0.00000 -0.00001 -0.00001 2.81132 R6 2.53484 0.00000 0.00000 -0.00001 -0.00001 2.53484 R7 2.79567 0.00000 0.00000 0.00001 0.00001 2.79568 R8 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R9 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R10 2.63214 0.00000 0.00000 0.00000 0.00000 2.63214 R11 3.62427 0.00001 0.00000 -0.00002 -0.00002 3.62425 R12 2.06303 0.00000 0.00000 0.00001 0.00001 2.06304 R13 2.62152 0.00000 0.00000 0.00001 0.00001 2.62153 R14 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R15 2.66455 0.00000 0.00000 -0.00002 -0.00002 2.66454 R16 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R17 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R18 2.69533 0.00000 0.00000 0.00001 0.00001 2.69534 R19 2.78078 -0.00001 0.00000 0.00001 0.00001 2.78079 A1 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A2 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A3 1.97356 0.00000 0.00000 0.00000 0.00000 1.97357 A4 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A5 2.10672 0.00000 0.00000 0.00002 0.00002 2.10675 A6 2.01009 0.00000 0.00000 -0.00002 -0.00002 2.01007 A7 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A8 2.01143 0.00000 0.00000 0.00000 0.00000 2.01144 A9 2.11887 0.00000 0.00000 -0.00001 -0.00001 2.11887 A10 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A13 2.08641 0.00000 0.00000 0.00005 0.00005 2.08647 A14 1.63241 0.00000 0.00000 -0.00006 -0.00006 1.63235 A15 2.04581 0.00000 0.00000 -0.00002 -0.00002 2.04579 A16 1.67338 0.00000 0.00000 0.00001 0.00001 1.67340 A17 2.11138 0.00000 0.00000 -0.00003 -0.00003 2.11134 A18 1.66837 0.00000 0.00000 0.00004 0.00004 1.66841 A19 2.08803 0.00000 0.00000 -0.00005 -0.00005 2.08798 A20 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A21 2.10211 0.00000 0.00000 0.00002 0.00002 2.10212 A22 2.08930 0.00000 0.00000 -0.00001 -0.00001 2.08930 A23 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A24 2.08355 0.00000 0.00000 0.00001 0.00001 2.08356 A25 2.05873 0.00000 0.00000 -0.00001 -0.00001 2.05872 A26 2.11116 0.00000 0.00000 0.00001 0.00001 2.11117 A27 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A28 2.28115 0.00000 0.00000 -0.00006 -0.00006 2.28108 A29 2.09586 0.00001 0.00000 -0.00003 -0.00003 2.09583 D1 -0.00614 0.00000 0.00000 0.00002 0.00002 -0.00612 D2 3.12211 0.00000 0.00000 0.00007 0.00007 3.12218 D3 3.13336 0.00000 0.00000 0.00001 0.00001 3.13336 D4 -0.02158 0.00000 0.00000 0.00005 0.00005 -0.02153 D5 -0.01012 0.00000 0.00000 0.00060 0.00060 -0.00952 D6 3.11551 0.00000 0.00000 0.00051 0.00051 3.11602 D7 -3.13904 0.00000 0.00000 0.00056 0.00056 -3.13848 D8 -0.01341 0.00000 0.00000 0.00047 0.00047 -0.01294 D9 -2.61714 0.00000 0.00000 -0.00034 -0.00034 -2.61748 D10 1.94174 0.00000 0.00000 -0.00033 -0.00033 1.94142 D11 0.22899 0.00000 0.00000 -0.00034 -0.00034 0.22865 D12 0.51225 0.00000 0.00000 -0.00030 -0.00030 0.51195 D13 -1.21205 -0.00001 0.00000 -0.00029 -0.00029 -1.21234 D14 -2.92481 0.00000 0.00000 -0.00030 -0.00030 -2.92510 D15 -0.00747 0.00000 0.00000 -0.00003 -0.00003 -0.00750 D16 -3.13872 0.00000 0.00000 -0.00003 -0.00003 -3.13875 D17 -3.13215 0.00000 0.00000 0.00007 0.00007 -3.13208 D18 0.01978 0.00000 0.00000 0.00007 0.00007 0.01985 D19 -0.47588 0.00000 0.00000 -0.00038 -0.00038 -0.47625 D20 3.04065 0.00000 0.00000 -0.00030 -0.00030 3.04035 D21 2.65009 0.00000 0.00000 -0.00047 -0.00047 2.64963 D22 -0.11657 0.00000 0.00000 -0.00038 -0.00038 -0.11695 D23 -0.53181 0.00000 0.00000 0.00000 0.00000 -0.53181 D24 2.77179 0.00000 0.00000 -0.00002 -0.00002 2.77177 D25 1.16885 0.00000 0.00000 -0.00005 -0.00005 1.16880 D26 -1.81073 0.00000 0.00000 -0.00007 -0.00007 -1.81080 D27 2.91658 0.00000 0.00000 -0.00001 -0.00001 2.91657 D28 -0.06301 0.00000 0.00000 -0.00002 -0.00002 -0.06303 D29 0.97757 0.00000 0.00000 -0.00006 -0.00006 0.97750 D30 -1.12026 0.00000 0.00000 -0.00011 -0.00011 -1.12037 D31 3.03364 0.00000 0.00000 -0.00009 -0.00009 3.03355 D32 0.49148 0.00000 0.00000 0.00008 0.00008 0.49156 D33 -2.77953 0.00000 0.00000 0.00009 0.00009 -2.77944 D34 -3.04094 0.00000 0.00000 -0.00001 -0.00001 -3.04095 D35 -0.02876 0.00000 0.00000 0.00000 0.00000 -0.02877 D36 0.02223 0.00000 0.00000 0.00010 0.00010 0.02233 D37 3.00273 0.00000 0.00000 0.00011 0.00011 3.00284 D38 -2.99140 0.00000 0.00000 0.00009 0.00009 -2.99131 D39 -0.01091 0.00000 0.00000 0.00011 0.00011 -0.01080 D40 -1.84512 0.00000 0.00000 0.00017 0.00017 -1.84495 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001030 0.001800 YES RMS Displacement 0.000361 0.001200 YES Predicted change in Energy=-3.065685D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.34 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0816 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0806 -DE/DX = 0.0 ! ! R4 R(2,3) 1.487 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3414 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4794 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0796 -DE/DX = 0.0 ! ! R9 R(4,14) 1.08 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3929 -DE/DX = 0.0 ! ! R11 R(6,17) 1.9179 -DE/DX = 0.0 ! ! R12 R(6,19) 1.0917 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3872 -DE/DX = 0.0 ! ! R14 R(7,18) 1.0904 -DE/DX = 0.0 ! ! R15 R(9,10) 1.41 -DE/DX = 0.0 ! ! R16 R(9,11) 1.0904 -DE/DX = 0.0 ! ! R17 R(10,12) 1.0844 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4263 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,5) 123.4155 -DE/DX = 0.0 ! ! A2 A(2,1,13) 123.5076 -DE/DX = 0.0 ! ! A3 A(5,1,13) 113.0769 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.1198 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.7063 -DE/DX = 0.0 ! ! A6 A(3,2,6) 115.1699 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.3444 -DE/DX = 0.0 ! ! A8 A(2,3,7) 115.2467 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.4025 -DE/DX = 0.0 ! ! A10 A(3,4,8) 123.6918 -DE/DX = 0.0 ! ! A11 A(3,4,14) 123.2968 -DE/DX = 0.0 ! ! A12 A(8,4,14) 113.009 -DE/DX = 0.0 ! ! A13 A(2,6,10) 119.5427 -DE/DX = 0.0 ! ! A14 A(2,6,17) 93.5303 -DE/DX = 0.0 ! ! A15 A(2,6,19) 117.2165 -DE/DX = 0.0 ! ! A16 A(10,6,17) 95.8777 -DE/DX = 0.0 ! ! A17 A(10,6,19) 120.973 -DE/DX = 0.0 ! ! A18 A(17,6,19) 95.5904 -DE/DX = 0.0 ! ! A19 A(3,7,9) 119.6353 -DE/DX = 0.0 ! ! A20 A(3,7,18) 116.2524 -DE/DX = 0.0 ! ! A21 A(9,7,18) 120.4419 -DE/DX = 0.0 ! ! A22 A(7,9,10) 119.7083 -DE/DX = 0.0 ! ! A23 A(7,9,11) 120.5007 -DE/DX = 0.0 ! ! A24 A(10,9,11) 119.3787 -DE/DX = 0.0 ! ! A25 A(6,10,9) 117.9565 -DE/DX = 0.0 ! ! A26 A(6,10,12) 120.9606 -DE/DX = 0.0 ! ! A27 A(9,10,12) 120.4216 -DE/DX = 0.0 ! ! A28 A(15,16,17) 130.7001 -DE/DX = 0.0 ! ! A29 A(6,17,16) 120.0838 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.3519 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 178.8838 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) 179.5281 -DE/DX = 0.0 ! ! D4 D(13,1,2,6) -1.2363 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -0.5797 -DE/DX = 0.0 ! ! D6 D(1,2,3,7) 178.5058 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -179.8536 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) -0.7681 -DE/DX = 0.0 ! ! D9 D(1,2,6,10) -149.9513 -DE/DX = 0.0 ! ! D10 D(1,2,6,17) 111.2537 -DE/DX = 0.0 ! ! D11 D(1,2,6,19) 13.1201 -DE/DX = 0.0 ! ! D12 D(3,2,6,10) 29.3496 -DE/DX = 0.0 ! ! D13 D(3,2,6,17) -69.4454 -DE/DX = 0.0 ! ! D14 D(3,2,6,19) -167.579 -DE/DX = 0.0 ! ! D15 D(2,3,4,8) -0.4282 -DE/DX = 0.0 ! ! D16 D(2,3,4,14) -179.8356 -DE/DX = 0.0 ! ! D17 D(7,3,4,8) -179.459 -DE/DX = 0.0 ! ! D18 D(7,3,4,14) 1.1335 -DE/DX = 0.0 ! ! D19 D(2,3,7,9) -27.2657 -DE/DX = 0.0 ! ! D20 D(2,3,7,18) 174.2163 -DE/DX = 0.0 ! ! D21 D(4,3,7,9) 151.8392 -DE/DX = 0.0 ! ! D22 D(4,3,7,18) -6.6788 -DE/DX = 0.0 ! ! D23 D(2,6,10,9) -30.4705 -DE/DX = 0.0 ! ! D24 D(2,6,10,12) 158.812 -DE/DX = 0.0 ! ! D25 D(17,6,10,9) 66.9702 -DE/DX = 0.0 ! ! D26 D(17,6,10,12) -103.7473 -DE/DX = 0.0 ! ! D27 D(19,6,10,9) 167.1076 -DE/DX = 0.0 ! ! D28 D(19,6,10,12) -3.61 -DE/DX = 0.0 ! ! D29 D(2,6,17,16) 56.0104 -DE/DX = 0.0 ! ! D30 D(10,6,17,16) -64.1864 -DE/DX = 0.0 ! ! D31 D(19,6,17,16) 173.8146 -DE/DX = 0.0 ! ! D32 D(3,7,9,10) 28.1597 -DE/DX = 0.0 ! ! D33 D(3,7,9,11) -159.2553 -DE/DX = 0.0 ! ! D34 D(18,7,9,10) -174.2331 -DE/DX = 0.0 ! ! D35 D(18,7,9,11) -1.6481 -DE/DX = 0.0 ! ! D36 D(7,9,10,6) 1.2739 -DE/DX = 0.0 ! ! D37 D(7,9,10,12) 172.0436 -DE/DX = 0.0 ! ! D38 D(11,9,10,6) -171.3947 -DE/DX = 0.0 ! ! D39 D(11,9,10,12) -0.6251 -DE/DX = 0.0 ! ! D40 D(15,16,17,6) -105.7175 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RPM6|ZDO|C8H8O2S1|AD5215|05-Dec-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-2.243626712,0.8406038026,-1.1866470176|C,-1 .3333937881,0.2268006745,-0.4183499305|C,-0.5686211615,0.8975805647,0. 6661995219|C,-0.7102227301,2.1954065198,0.974255789|H,-2.5068477143,1. 884198087,-1.0798789415|C,-1.0354978507,-1.2191988885,-0.6015675083|C, 0.3623538275,0.0247949166,1.4146432146|H,-1.3840131564,2.8632002747,0. 4588942198|C,0.1004419494,-1.3340379695,1.5117522093|C,-0.6271263418,- 1.9801258159,0.4912746587|H,0.5525234709,-1.9294623998,2.3055497337|H, -0.7286832642,-3.0597966028,0.4885179768|H,-2.7886080839,0.3450617797, -1.9773291911|H,-0.1524611597,2.682451192,1.7604917994|O,2.1609900612, 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