Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4180. 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 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_ 2nd_exo_pdt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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 -2.95848 0.77855 0. C -1.73688 0.09967 -0.57133 C -1.10371 0.89284 -1.65445 C -1.86149 2.18576 -1.94541 C -2.07882 2.92549 -0.64205 C -2.65809 2.20276 0.32996 H -3.41808 0.21328 0.83012 H -1.42418 2.79858 -2.75891 H -1.7888 3.96304 -0.57384 H -2.91244 2.5725 1.31575 C -0.00369 0.55058 -2.32587 C -1.31378 -1.09429 -0.1482 H 0.5475 -0.36195 -2.14043 H 0.42325 1.14916 -3.11835 H -0.45722 -1.6044 -0.56541 H -1.80075 -1.65859 0.63335 S -4.14061 0.86097 -1.45915 O -3.16851 1.84133 -2.45449 O -4.25309 -0.49095 -1.9884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5098 estimate D2E/DX2 ! ! R2 R(1,6) 1.4925 estimate D2E/DX2 ! ! R3 R(1,7) 1.1045 estimate D2E/DX2 ! ! R4 R(1,17) 1.8797 estimate D2E/DX2 ! ! R5 R(2,3) 1.4843 estimate D2E/DX2 ! ! R6 R(2,12) 1.3355 estimate D2E/DX2 ! ! R7 R(3,4) 1.5266 estimate D2E/DX2 ! ! R8 R(3,11) 1.3334 estimate D2E/DX2 ! ! R9 R(4,5) 1.5143 estimate D2E/DX2 ! ! R10 R(4,8) 1.1084 estimate D2E/DX2 ! ! R11 R(4,18) 1.4443 estimate D2E/DX2 ! ! R12 R(5,6) 1.3426 estimate D2E/DX2 ! ! R13 R(5,9) 1.0795 estimate D2E/DX2 ! ! R14 R(6,10) 1.0831 estimate D2E/DX2 ! ! R15 R(11,13) 1.0821 estimate D2E/DX2 ! ! R16 R(11,14) 1.081 estimate D2E/DX2 ! ! R17 R(12,15) 1.0807 estimate D2E/DX2 ! ! R18 R(12,16) 1.08 estimate D2E/DX2 ! ! R19 R(17,18) 1.702 estimate D2E/DX2 ! ! R20 R(17,19) 1.4562 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.4801 estimate D2E/DX2 ! ! A2 A(2,1,7) 113.0156 estimate D2E/DX2 ! ! A3 A(2,1,17) 103.58 estimate D2E/DX2 ! ! A4 A(6,1,7) 113.9522 estimate D2E/DX2 ! ! A5 A(6,1,17) 104.8536 estimate D2E/DX2 ! ! A6 A(7,1,17) 110.1314 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.3957 estimate D2E/DX2 ! ! A8 A(1,2,12) 122.5754 estimate D2E/DX2 ! ! A9 A(3,2,12) 125.0147 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.3276 estimate D2E/DX2 ! ! A11 A(2,3,11) 125.6045 estimate D2E/DX2 ! ! A12 A(4,3,11) 122.0673 estimate D2E/DX2 ! ! A13 A(3,4,5) 108.7177 estimate D2E/DX2 ! ! A14 A(3,4,8) 114.3486 estimate D2E/DX2 ! ! A15 A(3,4,18) 108.3246 estimate D2E/DX2 ! ! A16 A(5,4,8) 114.7234 estimate D2E/DX2 ! ! A17 A(5,4,18) 106.857 estimate D2E/DX2 ! ! A18 A(8,4,18) 103.3083 estimate D2E/DX2 ! ! A19 A(4,5,6) 114.965 estimate D2E/DX2 ! ! A20 A(4,5,9) 119.0345 estimate D2E/DX2 ! ! A21 A(6,5,9) 125.9837 estimate D2E/DX2 ! ! A22 A(1,6,5) 116.1328 estimate D2E/DX2 ! ! A23 A(1,6,10) 118.6653 estimate D2E/DX2 ! ! A24 A(5,6,10) 125.2014 estimate D2E/DX2 ! ! A25 A(3,11,13) 123.3935 estimate D2E/DX2 ! ! A26 A(3,11,14) 123.5608 estimate D2E/DX2 ! ! A27 A(13,11,14) 113.0423 estimate D2E/DX2 ! ! A28 A(2,12,15) 123.4191 estimate D2E/DX2 ! ! A29 A(2,12,16) 123.611 estimate D2E/DX2 ! ! A30 A(15,12,16) 112.9617 estimate D2E/DX2 ! ! A31 A(1,17,18) 96.8935 estimate D2E/DX2 ! ! A32 A(1,17,19) 106.8582 estimate D2E/DX2 ! ! A33 A(18,17,19) 111.4896 estimate D2E/DX2 ! ! A34 A(4,18,17) 116.6215 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -49.0414 estimate D2E/DX2 ! ! D2 D(6,1,2,12) 132.2647 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -178.055 estimate D2E/DX2 ! ! D4 D(7,1,2,12) 3.2512 estimate D2E/DX2 ! ! D5 D(17,1,2,3) 62.7813 estimate D2E/DX2 ! ! D6 D(17,1,2,12) -115.9125 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 50.4879 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -129.248 estimate D2E/DX2 ! ! D9 D(7,1,6,5) 178.9946 estimate D2E/DX2 ! ! D10 D(7,1,6,10) -0.7414 estimate D2E/DX2 ! ! D11 D(17,1,6,5) -60.5119 estimate D2E/DX2 ! ! D12 D(17,1,6,10) 119.7521 estimate D2E/DX2 ! ! D13 D(2,1,17,18) -62.0298 estimate D2E/DX2 ! ! D14 D(2,1,17,19) 52.9441 estimate D2E/DX2 ! ! D15 D(6,1,17,18) 53.848 estimate D2E/DX2 ! ! D16 D(6,1,17,19) 168.8219 estimate D2E/DX2 ! ! D17 D(7,1,17,18) 176.8425 estimate D2E/DX2 ! ! D18 D(7,1,17,19) -68.1836 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -1.2649 estimate D2E/DX2 ! ! D20 D(1,2,3,11) 179.0023 estimate D2E/DX2 ! ! D21 D(12,2,3,4) 177.3911 estimate D2E/DX2 ! ! D22 D(12,2,3,11) -2.3416 estimate D2E/DX2 ! ! D23 D(1,2,12,15) 178.3055 estimate D2E/DX2 ! ! D24 D(1,2,12,16) -0.5727 estimate D2E/DX2 ! ! D25 D(3,2,12,15) -0.2199 estimate D2E/DX2 ! ! D26 D(3,2,12,16) -179.0981 estimate D2E/DX2 ! ! D27 D(2,3,4,5) 51.1003 estimate D2E/DX2 ! ! D28 D(2,3,4,8) -179.2539 estimate D2E/DX2 ! ! D29 D(2,3,4,18) -64.6691 estimate D2E/DX2 ! ! D30 D(11,3,4,5) -129.1561 estimate D2E/DX2 ! ! D31 D(11,3,4,8) 0.4896 estimate D2E/DX2 ! ! D32 D(11,3,4,18) 115.0745 estimate D2E/DX2 ! ! D33 D(2,3,11,13) -0.0221 estimate D2E/DX2 ! ! D34 D(2,3,11,14) 179.2559 estimate D2E/DX2 ! ! D35 D(4,3,11,13) -179.7304 estimate D2E/DX2 ! ! D36 D(4,3,11,14) -0.4523 estimate D2E/DX2 ! ! D37 D(3,4,5,6) -53.1315 estimate D2E/DX2 ! ! D38 D(3,4,5,9) 128.2686 estimate D2E/DX2 ! ! D39 D(8,4,5,6) 177.43 estimate D2E/DX2 ! ! D40 D(8,4,5,9) -1.1699 estimate D2E/DX2 ! ! D41 D(18,4,5,6) 63.5818 estimate D2E/DX2 ! ! D42 D(18,4,5,9) -115.0181 estimate D2E/DX2 ! ! D43 D(3,4,18,17) 57.4454 estimate D2E/DX2 ! ! D44 D(5,4,18,17) -59.5282 estimate D2E/DX2 ! ! D45 D(8,4,18,17) 179.0892 estimate D2E/DX2 ! ! D46 D(4,5,6,1) 1.9089 estimate D2E/DX2 ! ! D47 D(4,5,6,10) -178.3747 estimate D2E/DX2 ! ! D48 D(9,5,6,1) -179.604 estimate D2E/DX2 ! ! D49 D(9,5,6,10) 0.1125 estimate D2E/DX2 ! ! D50 D(1,17,18,4) 3.325 estimate D2E/DX2 ! ! D51 D(19,17,18,4) -107.8697 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958478 0.778547 0.000000 2 6 0 -1.736878 0.099674 -0.571333 3 6 0 -1.103709 0.892839 -1.654448 4 6 0 -1.861494 2.185762 -1.945411 5 6 0 -2.078820 2.925491 -0.642046 6 6 0 -2.658090 2.202760 0.329959 7 1 0 -3.418085 0.213285 0.830119 8 1 0 -1.424185 2.798576 -2.758910 9 1 0 -1.788796 3.963043 -0.573840 10 1 0 -2.912441 2.572496 1.315753 11 6 0 -0.003693 0.550579 -2.325871 12 6 0 -1.313782 -1.094291 -0.148198 13 1 0 0.547497 -0.361946 -2.140431 14 1 0 0.423251 1.149164 -3.118351 15 1 0 -0.457224 -1.604404 -0.565410 16 1 0 -1.800753 -1.658587 0.633348 17 16 0 -4.140613 0.860966 -1.459149 18 8 0 -3.168511 1.841326 -2.454486 19 8 0 -4.253089 -0.490946 -1.988401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509833 0.000000 3 C 2.488057 1.484302 0.000000 4 C 2.639745 2.501076 1.526613 0.000000 5 C 2.407362 2.847309 2.471330 1.514328 0.000000 6 C 1.492477 2.466562 2.840751 2.410843 1.342642 7 H 1.104471 2.191673 3.462832 3.743956 3.364069 8 H 3.747820 3.488172 2.225842 1.108405 2.219407 9 H 3.440707 3.863719 3.326140 2.246157 1.079481 10 H 2.225214 3.325341 3.861975 3.448078 2.156967 11 C 3.767280 2.507120 1.333411 2.503996 3.575140 12 C 2.496900 1.335517 2.502320 3.780041 4.121628 13 H 4.263101 2.809543 2.130058 3.511707 4.466536 14 H 4.614928 3.500698 2.130803 2.769546 3.943068 15 H 3.500631 2.131063 2.800030 4.271034 4.812005 16 H 2.771476 2.132327 3.497092 4.629547 4.766311 17 S 1.879721 2.673149 3.043344 2.680656 3.030002 18 O 2.682930 2.937548 2.408962 1.444329 2.376506 19 O 2.690979 2.947581 3.456151 3.589755 4.267571 6 7 8 9 10 6 C 0.000000 7 H 2.187639 0.000000 8 H 3.379146 4.851855 0.000000 9 H 2.161278 4.322773 2.502690 0.000000 10 H 1.083138 2.461177 4.343834 2.601300 0.000000 11 C 4.102311 4.661771 2.694218 4.230971 5.080393 12 C 3.592540 2.663635 4.688541 5.097395 4.259600 13 H 4.791277 4.988076 3.776102 5.159264 5.703274 14 H 4.742949 5.587678 2.502554 4.391538 5.728350 15 H 4.487761 3.744088 5.013251 5.724476 5.197438 16 H 3.966998 2.481610 5.613869 5.749797 4.427594 17 S 2.683131 2.486420 3.580879 3.992205 3.483938 18 O 2.853822 3.674430 2.012877 3.153114 3.849011 19 O 3.895493 3.022785 4.406511 5.283156 4.701005 11 12 13 14 15 11 C 0.000000 12 C 3.027241 0.000000 13 H 1.082081 2.823062 0.000000 14 H 1.081023 4.107576 1.804222 0.000000 15 H 2.819373 1.080728 2.243626 3.856797 0.000000 16 H 4.106923 1.079993 3.858679 5.186994 1.801396 17 S 4.238119 3.678668 4.892651 4.864655 4.521523 18 O 3.420328 4.168553 4.331484 3.717601 4.774174 19 O 4.388169 3.519929 4.804725 5.082805 4.203960 16 17 18 19 16 H 0.000000 17 S 4.025126 0.000000 18 O 4.863627 1.701994 0.000000 19 O 3.775037 1.456168 2.614008 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.470611 0.379515 1.167677 2 6 0 -0.832005 0.830338 0.551603 3 6 0 -1.385353 -0.169306 -0.395851 4 6 0 -0.485346 -1.394221 -0.537684 5 6 0 -0.160326 -1.921084 0.844331 6 6 0 0.345944 -1.011962 1.692786 7 1 0 0.874255 1.100759 1.900300 8 1 0 -0.860961 -2.157461 -1.248275 9 1 0 -0.324731 -2.966229 1.058629 10 1 0 0.658723 -1.213388 2.710030 11 6 0 -2.529229 -0.049360 -1.070498 12 6 0 -1.385805 2.014104 0.826577 13 1 0 -3.181016 0.810599 -0.989593 14 1 0 -2.895876 -0.794565 -1.762486 15 1 0 -2.303472 2.361528 0.373636 16 1 0 -0.955697 2.730966 1.510317 17 16 0 1.629442 0.236621 -0.305430 18 8 0 0.763139 -0.974239 -1.130125 19 8 0 1.572705 1.508452 -1.012291 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576153 1.1251705 0.9672381 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.889326325558 0.717179477150 2.206589790961 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.572260863228 1.569111575509 1.042378819166 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 -2.617938597905 -0.319941269312 -0.748050013190 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 -0.917171846914 -2.634696295116 -1.016075670711 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -0.302971456890 -3.630322744694 1.595555187894 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 0.653739548632 -1.912330342665 3.198901788474 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 H7 Shell 7 S 6 bf 25 - 25 1.652102696218 2.080133149910 3.591045983120 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 H8 Shell 8 S 6 bf 26 - 26 -1.626980854961 -4.077009624263 -2.358898693368 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 H9 Shell 9 S 6 bf 27 - 27 -0.613652899897 -5.605360166575 2.000518334901 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 1.244805540032 -2.292970364927 5.121214978970 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 C11 Shell 11 SP 6 bf 29 - 32 -4.779549378497 -0.093276071014 -2.022947998871 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 C12 Shell 12 SP 6 bf 33 - 36 -2.618791617707 3.806104160483 1.562003503931 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 H13 Shell 13 S 6 bf 37 - 37 -6.011248967871 1.531809285964 -1.870060574885 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 -5.472413346102 -1.501510102320 -3.330616756801 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 H15 Shell 15 S 6 bf 39 - 39 -4.352932095328 4.462640394010 0.706069301244 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 H16 Shell 16 S 6 bf 40 - 40 -1.806005627819 5.160777929417 2.854084759703 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 S17 Shell 17 SPD 6 bf 41 - 49 3.079198955817 0.447149206671 -0.577179263856 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 O18 Shell 18 SP 6 bf 50 - 53 1.442123964786 -1.841044937964 -2.135625848149 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 O19 Shell 19 SP 6 bf 54 - 57 2.971982233259 2.850561344215 -1.912951846492 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 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 352.8827305935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323430421964E-01 A.U. after 20 cycles NFock= 19 Conv=0.38D-08 -V/T= 0.9991 ********************************************************************** 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 -- -1.17309 -1.11249 -1.03866 -1.01193 -0.98365 Alpha occ. eigenvalues -- -0.90293 -0.86563 -0.79889 -0.78177 -0.71125 Alpha occ. eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59757 -0.55686 Alpha occ. eigenvalues -- -0.54788 -0.52791 -0.51899 -0.50475 -0.49408 Alpha occ. eigenvalues -- -0.47268 -0.46696 -0.45283 -0.43321 -0.40932 Alpha occ. eigenvalues -- -0.39734 -0.38783 -0.35994 -0.32181 Alpha virt. eigenvalues -- -0.00907 -0.00155 0.01774 0.03463 0.04152 Alpha virt. eigenvalues -- 0.06344 0.11392 0.11639 0.12711 0.13555 Alpha virt. eigenvalues -- 0.13611 0.14838 0.18335 0.18890 0.20156 Alpha virt. eigenvalues -- 0.20272 0.20393 0.20427 0.20697 0.20976 Alpha virt. eigenvalues -- 0.21186 0.21356 0.22128 0.22396 0.22813 Alpha virt. eigenvalues -- 0.23213 0.23523 0.26752 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17309 -1.11249 -1.03866 -1.01193 -0.98365 1 1 C 1S 0.28140 -0.14103 -0.20694 0.26595 0.20109 2 1PX -0.00537 0.07576 0.08985 0.02282 -0.04683 3 1PY -0.03854 0.08293 -0.03858 -0.11250 0.09379 4 1PZ -0.09331 -0.01303 -0.00258 0.05528 -0.02541 5 2 C 1S 0.20811 -0.17408 -0.39796 -0.10848 0.30671 6 1PX 0.06337 0.00246 0.04077 0.13431 0.02380 7 1PY -0.05462 0.06601 -0.04555 -0.02917 0.15515 8 1PZ -0.01285 0.01275 -0.00992 0.10039 0.08411 9 3 C 1S 0.17640 -0.24558 -0.24823 -0.37128 -0.21098 10 1PX 0.07472 -0.05245 0.06457 0.10888 0.06972 11 1PY -0.00851 0.04023 -0.10361 -0.02312 0.14204 12 1PZ 0.03082 -0.02060 -0.04947 0.08991 0.09332 13 4 C 1S 0.22306 -0.33491 0.13693 -0.14068 -0.26819 14 1PX 0.06501 -0.04775 0.18590 0.03215 0.13069 15 1PY 0.07522 -0.04845 -0.00548 -0.08749 0.04244 16 1PZ 0.03673 -0.04553 -0.08283 0.13451 -0.07833 17 5 C 1S 0.17454 -0.27817 0.00421 0.27863 -0.29859 18 1PX 0.01866 -0.01299 0.01448 0.06889 0.02396 19 1PY 0.08758 -0.09818 -0.02307 0.08294 -0.02204 20 1PZ -0.02533 0.03635 -0.06041 0.12470 0.02449 21 6 C 1S 0.19181 -0.24153 -0.09590 0.42687 -0.11565 22 1PX -0.01442 0.03928 0.01806 -0.01374 0.04574 23 1PY 0.03433 0.00993 -0.05221 -0.00737 0.12679 24 1PZ -0.08673 0.08978 0.00013 -0.06103 0.04478 25 7 H 1S 0.08823 -0.03145 -0.09492 0.10493 0.10553 26 8 H 1S 0.05763 -0.11253 0.05399 -0.08255 -0.13249 27 9 H 1S 0.04177 -0.08243 0.00555 0.09626 -0.12674 28 10 H 1S 0.04954 -0.06917 -0.03800 0.16714 -0.03782 29 11 C 1S 0.04764 -0.10521 -0.19956 -0.38180 -0.23704 30 1PX 0.03673 -0.05674 -0.05801 -0.10692 -0.06234 31 1PY -0.00377 0.01350 -0.02029 0.00673 0.05326 32 1PZ 0.01884 -0.03121 -0.05767 -0.05816 -0.01886 33 12 C 1S 0.06570 -0.06144 -0.30825 -0.13084 0.34951 34 1PX 0.02851 -0.01124 -0.04578 0.01718 0.06689 35 1PY -0.04290 0.04159 0.11323 0.04130 -0.08183 36 1PZ -0.00970 0.00933 0.02803 0.04017 -0.00300 37 13 H 1S 0.01416 -0.03205 -0.08986 -0.14786 -0.06663 38 14 H 1S 0.01486 -0.03807 -0.05941 -0.14491 -0.11210 39 15 H 1S 0.01792 -0.02247 -0.11703 -0.07443 0.11920 40 16 H 1S 0.02311 -0.01704 -0.10989 -0.03152 0.14801 41 17 S 1S 0.52364 0.27503 0.07017 0.03552 0.07389 42 1PX -0.16321 0.03964 -0.04703 -0.00409 -0.08663 43 1PY 0.12014 0.25518 -0.13299 0.00399 -0.14194 44 1PZ -0.07162 -0.13716 -0.08713 0.10377 0.03375 45 1D 0 -0.00829 -0.00735 -0.00668 0.00903 0.00450 46 1D+1 -0.00550 0.00404 0.01464 -0.01370 0.00131 47 1D-1 -0.03142 -0.04395 0.01405 -0.00093 0.03555 48 1D+2 -0.03528 -0.04712 -0.00391 0.00564 0.01545 49 1D-2 0.01250 -0.00646 0.01876 -0.00324 0.00993 50 18 O 1S 0.30020 -0.21736 0.60764 -0.26348 0.34156 51 1PX -0.03633 0.12766 -0.06661 0.07583 0.07678 52 1PY 0.08894 0.06050 0.01317 -0.00490 0.07212 53 1PZ 0.11963 -0.08273 0.10008 -0.00300 0.02996 54 19 O 1S 0.39600 0.50358 -0.05789 -0.05224 -0.24435 55 1PX -0.01976 0.01366 -0.00399 0.00035 -0.02215 56 1PY -0.20441 -0.19320 -0.00618 0.01433 0.03717 57 1PZ 0.11579 0.10840 -0.02556 0.01057 -0.02385 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.86563 -0.79889 -0.78177 -0.71125 1 1 C 1S -0.25260 -0.25438 -0.25930 0.11552 0.14289 2 1PX -0.09556 0.02432 -0.01091 0.20799 -0.15184 3 1PY 0.07597 -0.09353 -0.00389 0.09289 0.20951 4 1PZ -0.00895 0.07452 -0.23600 -0.02850 -0.07939 5 2 C 1S 0.13953 -0.08591 0.09968 -0.23476 0.21488 6 1PX -0.09624 -0.17239 -0.08278 0.06612 0.15745 7 1PY 0.17010 0.16604 -0.07850 0.21314 -0.01746 8 1PZ 0.03816 0.00583 -0.14136 0.11825 0.08789 9 3 C 1S -0.13216 -0.09613 0.13744 -0.23198 -0.18931 10 1PX 0.15863 -0.21549 0.08373 -0.11202 -0.07974 11 1PY -0.04397 0.11020 0.06658 -0.15643 0.15076 12 1PZ 0.09120 -0.06166 0.12444 -0.15734 0.06717 13 4 C 1S 0.29189 -0.27859 -0.07672 0.18796 -0.12187 14 1PX 0.05387 0.08597 -0.09177 -0.02583 0.15023 15 1PY -0.10963 -0.05326 0.03734 -0.19392 -0.17942 16 1PZ 0.03071 0.04269 0.22875 0.00989 0.10689 17 5 C 1S 0.24430 0.25829 0.20502 0.09708 0.25348 18 1PX -0.04700 0.09449 -0.03853 -0.04094 -0.04553 19 1PY -0.05024 -0.01291 -0.04208 -0.09847 -0.17996 20 1PZ -0.11033 0.22343 -0.01761 -0.16541 -0.06190 21 6 C 1S -0.12275 0.29727 -0.19205 -0.15758 -0.23565 22 1PX -0.06971 -0.02618 -0.07715 0.05053 -0.09911 23 1PY -0.14565 -0.21974 -0.17952 0.02751 -0.05266 24 1PZ -0.03852 0.02911 -0.13143 -0.05500 -0.14961 25 7 H 1S -0.10405 -0.11230 -0.21293 0.12256 0.08040 26 8 H 1S 0.14462 -0.12889 -0.11377 0.16719 -0.05045 27 9 H 1S 0.13020 0.14227 0.11794 0.08611 0.22393 28 10 H 1S -0.07065 0.16940 -0.15579 -0.09618 -0.21028 29 11 C 1S -0.34432 0.26684 -0.15440 0.18246 0.19668 30 1PX -0.02561 -0.05470 0.06222 -0.11300 -0.19230 31 1PY 0.00381 0.04889 0.02781 -0.04975 0.06931 32 1PZ -0.01144 -0.00269 0.06755 -0.10020 -0.07217 33 12 C 1S 0.35691 0.25823 -0.04413 0.22980 -0.22849 34 1PX 0.01830 -0.05800 -0.02383 -0.01105 0.14632 35 1PY -0.02967 0.02771 -0.04962 0.15084 -0.19088 36 1PZ -0.00110 -0.01478 -0.05576 0.06189 -0.00922 37 13 H 1S -0.14334 0.16642 -0.07916 0.10403 0.18410 38 14 H 1S -0.15035 0.11527 -0.12062 0.16474 0.13536 39 15 H 1S 0.14635 0.15922 -0.00999 0.13138 -0.21014 40 16 H 1S 0.15722 0.11117 -0.06635 0.18522 -0.15601 41 17 S 1S -0.21734 -0.00731 0.33794 0.32134 -0.14076 42 1PX 0.08165 0.04180 -0.06317 -0.02664 -0.02121 43 1PY 0.12361 -0.07124 -0.15106 -0.02292 0.03157 44 1PZ -0.08430 -0.14071 -0.05564 0.14784 0.01517 45 1D 0 -0.01349 -0.00604 -0.00528 0.01009 -0.00384 46 1D+1 0.00537 0.02055 0.01413 -0.01429 -0.00828 47 1D-1 -0.03019 0.00416 0.03047 0.01158 0.00746 48 1D+2 -0.01431 -0.01938 0.00574 0.00795 -0.00061 49 1D-2 -0.01013 0.01324 0.01609 -0.00289 -0.00888 50 18 O 1S -0.03295 0.24655 -0.16074 -0.17594 0.11018 51 1PX -0.16622 0.16556 0.25346 0.01012 0.05150 52 1PY -0.14514 0.05292 0.23307 -0.01076 -0.10414 53 1PZ -0.00936 -0.02287 0.10506 0.08415 -0.02104 54 19 O 1S 0.26462 0.07049 -0.32553 -0.28459 0.10181 55 1PX 0.01747 0.01590 -0.02105 -0.00549 -0.01504 56 1PY 0.00723 -0.02032 -0.10764 -0.07508 0.07273 57 1PZ -0.00593 -0.03420 0.01740 0.08614 -0.01555 11 12 13 14 15 O O O O O Eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59757 -0.55686 1 1 C 1S -0.03929 0.09299 0.18188 0.02272 0.02711 2 1PX -0.03840 -0.17844 0.27260 0.02751 0.00057 3 1PY -0.25282 0.00776 0.00517 0.21214 0.06932 4 1PZ -0.14368 0.11609 0.12943 -0.21901 -0.02191 5 2 C 1S -0.06084 -0.09493 -0.17938 -0.07954 -0.00305 6 1PX -0.00927 0.14688 -0.11178 0.22346 0.07298 7 1PY -0.08488 -0.04462 -0.11454 -0.00191 -0.20180 8 1PZ -0.04610 0.18052 -0.13668 -0.02723 -0.15697 9 3 C 1S -0.13295 0.04533 0.16886 0.09427 -0.01327 10 1PX 0.08602 0.00464 -0.16853 0.05691 0.31450 11 1PY 0.06036 -0.27539 0.15176 -0.07027 0.02942 12 1PZ 0.08820 -0.03587 0.02136 -0.17569 0.13291 13 4 C 1S -0.00311 -0.00701 -0.10556 -0.15525 0.04805 14 1PX 0.22750 -0.25630 0.09910 0.08459 -0.06338 15 1PY 0.10790 0.07935 -0.05447 0.33906 0.12042 16 1PZ 0.16838 0.21651 0.14351 -0.10927 -0.00444 17 5 C 1S -0.07353 0.04208 0.12472 0.08088 -0.01294 18 1PX 0.09438 -0.13067 -0.02526 0.11195 -0.12363 19 1PY 0.35236 0.07607 -0.15402 -0.03454 -0.30895 20 1PZ -0.13270 -0.06236 -0.12439 0.30440 -0.00201 21 6 C 1S -0.00905 -0.06905 -0.12736 -0.07230 -0.03175 22 1PX -0.04090 -0.12186 0.06596 -0.08611 0.08246 23 1PY 0.10142 0.12341 0.12974 -0.28637 0.02051 24 1PZ -0.31060 -0.11047 -0.12417 -0.12274 0.32018 25 7 H 1S -0.19357 0.05855 0.21349 0.02080 0.03603 26 8 H 1S -0.17244 -0.06864 -0.11851 -0.20887 -0.01398 27 9 H 1S -0.28087 -0.02016 0.15038 0.08983 0.21573 28 10 H 1S -0.21426 -0.13995 -0.14544 -0.10113 0.21357 29 11 C 1S 0.10177 0.00689 -0.07303 0.00691 0.00781 30 1PX -0.23660 0.03127 0.22971 0.14667 -0.29838 31 1PY 0.11340 -0.19701 0.15282 -0.11139 0.15652 32 1PZ -0.08992 -0.04065 0.26043 -0.05408 -0.14927 33 12 C 1S 0.06502 0.07400 0.03143 0.03945 0.00610 34 1PX -0.13009 0.04965 -0.21849 0.09893 -0.20032 35 1PY 0.11637 0.17539 0.18247 0.22721 0.19784 36 1PZ -0.02270 0.17638 -0.04946 0.10610 -0.07999 37 13 H 1S 0.19882 -0.10908 -0.03200 -0.11816 0.21822 38 14 H 1S 0.08719 0.09503 -0.26886 0.03719 0.07061 39 15 H 1S 0.13847 -0.00257 0.18867 -0.01808 0.19626 40 16 H 1S 0.03661 0.19338 0.02678 0.18969 0.00922 41 17 S 1S -0.06509 -0.17147 -0.07354 -0.07256 -0.07172 42 1PX -0.06027 -0.04585 0.00042 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0.00000 41 42 43 44 45 41 17 S 1S 1.85390 42 1PX 0.00000 1.02937 43 1PY 0.00000 0.00000 0.77196 44 1PZ 0.00000 0.00000 0.00000 0.80367 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.06431 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.05044 47 1D-1 0.00000 0.06978 48 1D+2 0.00000 0.00000 0.08177 49 1D-2 0.00000 0.00000 0.00000 0.09768 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.88040 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.42252 52 1PY 0.00000 1.62669 53 1PZ 0.00000 0.00000 1.64282 54 19 O 1S 0.00000 0.00000 0.00000 1.88315 55 1PX 0.00000 0.00000 0.00000 0.00000 1.73714 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.40791 57 1PZ 0.00000 1.62463 Gross orbital populations: 1 1 1 C 1S 1.13417 2 1PX 1.09041 3 1PY 1.05869 4 1PZ 1.13048 5 2 C 1S 1.08589 6 1PX 0.92678 7 1PY 0.95272 8 1PZ 0.94931 9 3 C 1S 1.10897 10 1PX 0.97835 11 1PY 0.97740 12 1PZ 0.98105 13 4 C 1S 1.10024 14 1PX 0.81764 15 1PY 0.97516 16 1PZ 0.95052 17 5 C 1S 1.12905 18 1PX 1.03427 19 1PY 1.07423 20 1PZ 1.01294 21 6 C 1S 1.10952 22 1PX 0.99176 23 1PY 0.94930 24 1PZ 1.04495 25 7 H 1S 0.82106 26 8 H 1S 0.85104 27 9 H 1S 0.83579 28 10 H 1S 0.85036 29 11 C 1S 1.12109 30 1PX 1.03324 31 1PY 1.12316 32 1PZ 1.03551 33 12 C 1S 1.12049 34 1PX 1.10785 35 1PY 1.04003 36 1PZ 1.08958 37 13 H 1S 0.83925 38 14 H 1S 0.84309 39 15 H 1S 0.83733 40 16 H 1S 0.83919 41 17 S 1S 1.85390 42 1PX 1.02937 43 1PY 0.77196 44 1PZ 0.80367 45 1D 0 0.06431 46 1D+1 0.05044 47 1D-1 0.06978 48 1D+2 0.08177 49 1D-2 0.09768 50 18 O 1S 1.88040 51 1PX 1.42252 52 1PY 1.62669 53 1PZ 1.64282 54 19 O 1S 1.88315 55 1PX 1.73714 56 1PY 1.40791 57 1PZ 1.62463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.413738 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.914703 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.045777 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.843553 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.250490 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.095522 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821063 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851042 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.835789 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850359 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.313000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.357943 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839248 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843089 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837329 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839194 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822885 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572437 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.652838 Mulliken charges: 1 1 C -0.413738 2 C 0.085297 3 C -0.045777 4 C 0.156447 5 C -0.250490 6 C -0.095522 7 H 0.178937 8 H 0.148958 9 H 0.164211 10 H 0.149641 11 C -0.313000 12 C -0.357943 13 H 0.160752 14 H 0.156911 15 H 0.162671 16 H 0.160806 17 S 1.177115 18 O -0.572437 19 O -0.652838 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.234801 2 C 0.085297 3 C -0.045777 4 C 0.305405 5 C -0.086278 6 C 0.054120 11 C 0.004662 12 C -0.034467 17 S 1.177115 18 O -0.572437 19 O -0.652838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7525 Y= -1.5059 Z= 3.4680 Tot= 3.8550 N-N= 3.528827305935D+02 E-N=-6.338402103756D+02 KE=-3.453725426802D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173095 -0.999077 2 O -1.112491 -0.981186 3 O -1.038664 -0.956226 4 O -1.011926 -1.000545 5 O -0.983653 -0.946551 6 O -0.902934 -0.878586 7 O -0.865635 -0.847375 8 O -0.798892 -0.727835 9 O -0.781767 -0.749974 10 O -0.711253 -0.715707 11 O -0.645824 -0.621755 12 O -0.637418 -0.551200 13 O -0.612839 -0.594910 14 O -0.597573 -0.545198 15 O -0.556855 -0.514594 16 O -0.547884 -0.456043 17 O -0.527908 -0.491692 18 O -0.518986 -0.510550 19 O -0.504748 -0.471612 20 O -0.494081 -0.420173 21 O -0.472679 -0.400288 22 O -0.466960 -0.399065 23 O -0.452832 -0.421820 24 O -0.433211 -0.421770 25 O -0.409317 -0.345896 26 O -0.397336 -0.289718 27 O -0.387827 -0.366196 28 O -0.359942 -0.363843 29 O -0.321811 -0.279242 30 V -0.009071 -0.213043 31 V -0.001551 -0.249591 32 V 0.017743 -0.190478 33 V 0.034634 -0.195785 34 V 0.041525 -0.142043 35 V 0.063436 -0.236780 36 V 0.113919 -0.216595 37 V 0.116394 -0.147275 38 V 0.127108 -0.230150 39 V 0.135546 -0.201909 40 V 0.136105 -0.215295 41 V 0.148376 -0.241372 42 V 0.183347 -0.238106 43 V 0.188897 -0.256781 44 V 0.201564 -0.211829 45 V 0.202719 -0.185708 46 V 0.203933 -0.171161 47 V 0.204267 -0.195819 48 V 0.206967 -0.171003 49 V 0.209755 -0.162864 50 V 0.211860 -0.216260 51 V 0.213563 -0.224540 52 V 0.221276 -0.246530 53 V 0.223958 -0.241740 54 V 0.228131 -0.129269 55 V 0.232127 -0.121851 56 V 0.235229 -0.247620 57 V 0.267517 -0.036189 Total kinetic energy from orbitals=-3.453725426802D+01 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 -0.000001243 -0.000053584 -0.000030791 2 6 0.000095343 -0.000226935 0.000066840 3 6 0.000091351 -0.000109098 -0.000090598 4 6 -0.000048990 -0.000051239 -0.000032768 5 6 0.000051824 -0.000073215 -0.000035126 6 6 0.000049392 -0.000065470 -0.000013113 7 1 -0.000000204 -0.000004172 -0.000004601 8 1 -0.000009819 -0.000010348 -0.000000113 9 1 0.000006644 -0.000019122 -0.000004835 10 1 0.000012060 -0.000014161 -0.000013119 11 6 -0.000051640 0.000032208 0.000110706 12 6 0.000103425 0.000251327 0.000108441 13 1 -0.000023465 0.000040396 0.000010214 14 1 -0.000001652 0.000000209 0.000011071 15 1 0.000000051 0.000034292 0.000021553 16 1 0.000026020 0.000043740 -0.000007600 17 16 -0.000145499 -0.000098756 0.000005532 18 8 -0.000065897 0.000058670 0.000045454 19 8 -0.000087702 0.000265257 -0.000147145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265257 RMS 0.000080524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000339431 RMS 0.000100875 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00859 0.01180 0.01251 0.01289 0.01765 Eigenvalues --- 0.01912 0.02063 0.02942 0.02943 0.02970 Eigenvalues --- 0.02970 0.04927 0.05168 0.05389 0.06953 Eigenvalues --- 0.08018 0.08269 0.10584 0.11366 0.12622 Eigenvalues --- 0.14126 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18132 0.20708 0.21643 Eigenvalues --- 0.24989 0.25000 0.28277 0.28594 0.29762 Eigenvalues --- 0.31001 0.31956 0.32770 0.33192 0.33870 Eigenvalues --- 0.35618 0.35744 0.35871 0.35907 0.35995 Eigenvalues --- 0.36057 0.37370 0.51696 0.58221 0.58707 Eigenvalues --- 0.93237 RFO step: Lambda=-1.70673556D-05 EMin= 8.59049128D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00603478 RMS(Int)= 0.00001377 Iteration 2 RMS(Cart)= 0.00002296 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85317 0.00005 0.00000 0.00011 0.00011 2.85328 R2 2.82037 -0.00009 0.00000 -0.00024 -0.00024 2.82013 R3 2.08715 0.00000 0.00000 0.00000 0.00000 2.08714 R4 3.55216 0.00027 0.00000 0.00135 0.00135 3.55351 R5 2.80492 -0.00003 0.00000 -0.00012 -0.00012 2.80481 R6 2.52376 -0.00021 0.00000 -0.00037 -0.00037 2.52339 R7 2.88488 0.00004 0.00000 0.00015 0.00015 2.88503 R8 2.51978 -0.00015 0.00000 -0.00025 -0.00025 2.51953 R9 2.86167 -0.00012 0.00000 -0.00011 -0.00012 2.86155 R10 2.09458 -0.00001 0.00000 -0.00003 -0.00003 2.09455 R11 2.72939 0.00002 0.00000 -0.00013 -0.00013 2.72926 R12 2.53723 -0.00007 0.00000 0.00008 0.00008 2.53731 R13 2.03992 -0.00002 0.00000 -0.00005 -0.00005 2.03988 R14 2.04684 -0.00002 0.00000 -0.00006 -0.00006 2.04678 R15 2.04484 -0.00004 0.00000 -0.00012 -0.00012 2.04471 R16 2.04284 -0.00001 0.00000 -0.00002 -0.00002 2.04281 R17 2.04228 -0.00002 0.00000 -0.00007 -0.00007 2.04221 R18 2.04089 -0.00004 0.00000 -0.00011 -0.00011 2.04078 R19 3.21630 0.00000 0.00000 -0.00034 -0.00034 3.21596 R20 2.75176 -0.00019 0.00000 -0.00020 -0.00020 2.75156 A1 1.92824 -0.00016 0.00000 -0.00227 -0.00227 1.92597 A2 1.97249 -0.00003 0.00000 -0.00005 -0.00005 1.97244 A3 1.80781 0.00030 0.00000 0.00347 0.00346 1.81128 A4 1.98884 0.00003 0.00000 -0.00025 -0.00025 1.98859 A5 1.83004 -0.00013 0.00000 -0.00086 -0.00086 1.82918 A6 1.92215 0.00002 0.00000 0.00031 0.00031 1.92246 A7 1.96167 -0.00001 0.00000 -0.00007 -0.00007 1.96160 A8 2.13935 0.00004 0.00000 0.00025 0.00024 2.13958 A9 2.18192 -0.00003 0.00000 -0.00002 -0.00003 2.18189 A10 1.96049 0.00001 0.00000 0.00009 0.00008 1.96057 A11 2.19221 -0.00002 0.00000 -0.00010 -0.00010 2.19211 A12 2.13048 0.00001 0.00000 0.00003 0.00003 2.13051 A13 1.89748 -0.00014 0.00000 -0.00075 -0.00075 1.89673 A14 1.99576 0.00000 0.00000 -0.00008 -0.00007 1.99568 A15 1.89062 0.00027 0.00000 0.00153 0.00153 1.89215 A16 2.00230 0.00003 0.00000 -0.00001 -0.00001 2.00229 A17 1.86501 -0.00012 0.00000 -0.00037 -0.00037 1.86464 A18 1.80307 -0.00003 0.00000 -0.00017 -0.00017 1.80290 A19 2.00652 0.00002 0.00000 0.00011 0.00011 2.00663 A20 2.07754 -0.00002 0.00000 -0.00011 -0.00011 2.07743 A21 2.19883 0.00000 0.00000 -0.00002 -0.00002 2.19881 A22 2.02690 0.00003 0.00000 -0.00017 -0.00017 2.02673 A23 2.07110 -0.00002 0.00000 0.00005 0.00005 2.07115 A24 2.18518 -0.00001 0.00000 0.00011 0.00012 2.18529 A25 2.15362 -0.00002 0.00000 -0.00009 -0.00009 2.15353 A26 2.15654 0.00001 0.00000 0.00003 0.00003 2.15658 A27 1.97296 0.00001 0.00000 0.00007 0.00007 1.97303 A28 2.15407 -0.00001 0.00000 -0.00004 -0.00004 2.15403 A29 2.15742 -0.00001 0.00000 -0.00005 -0.00005 2.15737 A30 1.97155 0.00002 0.00000 0.00012 0.00012 1.97167 A31 1.69111 -0.00008 0.00000 -0.00002 -0.00002 1.69109 A32 1.86503 0.00034 0.00000 0.00240 0.00240 1.86743 A33 1.94586 -0.00015 0.00000 -0.00082 -0.00082 1.94504 A34 2.03543 0.00006 0.00000 -0.00009 -0.00009 2.03534 D1 -0.85593 -0.00014 0.00000 -0.00533 -0.00533 -0.86126 D2 2.30846 -0.00017 0.00000 -0.01266 -0.01266 2.29580 D3 -3.10765 -0.00002 0.00000 -0.00302 -0.00302 -3.11066 D4 0.05674 -0.00006 0.00000 -0.01034 -0.01034 0.04640 D5 1.09574 -0.00021 0.00000 -0.00552 -0.00552 1.09022 D6 -2.02306 -0.00024 0.00000 -0.01285 -0.01285 -2.03590 D7 0.88118 0.00012 0.00000 0.00147 0.00147 0.88265 D8 -2.25580 0.00013 0.00000 0.00243 0.00243 -2.25338 D9 3.12405 -0.00003 0.00000 -0.00077 -0.00077 3.12327 D10 -0.01294 -0.00003 0.00000 0.00019 0.00019 -0.01275 D11 -1.05613 -0.00008 0.00000 -0.00111 -0.00111 -1.05725 D12 2.09007 -0.00008 0.00000 -0.00015 -0.00015 2.08992 D13 -1.08262 0.00014 0.00000 0.00160 0.00161 -1.08102 D14 0.92405 0.00005 0.00000 0.00137 0.00137 0.92542 D15 0.93982 0.00003 0.00000 0.00017 0.00017 0.94000 D16 2.94650 -0.00007 0.00000 -0.00007 -0.00007 2.94643 D17 3.08648 0.00000 0.00000 -0.00048 -0.00048 3.08600 D18 -1.19003 -0.00010 0.00000 -0.00072 -0.00072 -1.19075 D19 -0.02208 0.00007 0.00000 0.00553 0.00553 -0.01654 D20 3.12418 0.00003 0.00000 -0.00050 -0.00050 3.12368 D21 3.09606 0.00011 0.00000 0.01308 0.01308 3.10914 D22 -0.04087 0.00007 0.00000 0.00705 0.00705 -0.03382 D23 3.11202 0.00005 0.00000 0.00499 0.00500 3.11701 D24 -0.00999 0.00000 0.00000 0.00329 0.00329 -0.00670 D25 -0.00384 0.00000 0.00000 -0.00328 -0.00328 -0.00712 D26 -3.12585 -0.00005 0.00000 -0.00498 -0.00498 -3.13083 D27 0.89187 0.00004 0.00000 -0.00267 -0.00267 0.88920 D28 -3.12857 -0.00004 0.00000 -0.00340 -0.00340 -3.13198 D29 -1.12869 0.00011 0.00000 -0.00266 -0.00266 -1.13135 D30 -2.25420 0.00008 0.00000 0.00311 0.00311 -2.25109 D31 0.00855 0.00000 0.00000 0.00238 0.00238 0.01093 D32 2.00843 0.00015 0.00000 0.00313 0.00313 2.01156 D33 -0.00039 0.00001 0.00000 0.00292 0.00292 0.00253 D34 3.12861 0.00003 0.00000 0.00348 0.00348 3.13209 D35 -3.13689 -0.00004 0.00000 -0.00366 -0.00366 -3.14055 D36 -0.00789 -0.00002 0.00000 -0.00310 -0.00310 -0.01100 D37 -0.92732 -0.00011 0.00000 -0.00136 -0.00136 -0.92868 D38 2.23871 -0.00010 0.00000 -0.00079 -0.00079 2.23792 D39 3.09674 -0.00001 0.00000 -0.00059 -0.00059 3.09615 D40 -0.02042 0.00000 0.00000 -0.00002 -0.00002 -0.02043 D41 1.10971 0.00008 0.00000 -0.00014 -0.00014 1.10957 D42 -2.00744 0.00009 0.00000 0.00043 0.00043 -2.00701 D43 1.00261 -0.00014 0.00000 -0.00102 -0.00102 1.00159 D44 -1.03896 -0.00006 0.00000 -0.00073 -0.00073 -1.03969 D45 3.12570 -0.00002 0.00000 -0.00046 -0.00046 3.12524 D46 0.03332 0.00002 0.00000 0.00139 0.00139 0.03470 D47 -3.11322 0.00001 0.00000 0.00035 0.00035 -3.11287 D48 -3.13468 0.00001 0.00000 0.00077 0.00077 -3.13391 D49 0.00196 0.00000 0.00000 -0.00026 -0.00026 0.00170 D50 0.05803 0.00001 0.00000 0.00061 0.00061 0.05864 D51 -1.88268 -0.00029 0.00000 -0.00181 -0.00181 -1.88449 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.018386 0.001800 NO RMS Displacement 0.006034 0.001200 NO Predicted change in Energy=-8.543550D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.961190 0.775847 -0.003291 2 6 0 -1.738364 0.097936 -0.573301 3 6 0 -1.106576 0.890171 -1.657816 4 6 0 -1.862189 2.185080 -1.945994 5 6 0 -2.076780 2.922007 -0.640660 6 6 0 -2.657995 2.198612 0.329749 7 1 0 -3.421615 0.209830 0.825857 8 1 0 -1.423784 2.798835 -2.758172 9 1 0 -1.783964 3.958591 -0.570091 10 1 0 -2.911149 2.566605 1.316471 11 6 0 -0.005751 0.548767 -2.328081 12 6 0 -1.308398 -1.090605 -0.142504 13 1 0 0.545653 -0.363472 -2.142255 14 1 0 0.422017 1.148045 -3.119576 15 1 0 -0.448238 -1.597857 -0.555680 16 1 0 -1.791868 -1.652388 0.642934 17 16 0 -4.144469 0.865479 -1.462008 18 8 0 -3.170595 1.846145 -2.455002 19 8 0 -4.262629 -0.483301 -1.997683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509893 0.000000 3 C 2.487994 1.484239 0.000000 4 C 2.639666 2.501158 1.526691 0.000000 5 C 2.407161 2.845073 2.470679 1.514267 0.000000 6 C 1.492348 2.464561 2.840657 2.410912 1.342686 7 H 1.104470 2.191688 3.462788 3.743872 3.363801 8 H 3.747728 3.488191 2.225848 1.108389 2.219331 9 H 3.440491 3.860925 3.325237 2.246011 1.079457 10 H 2.225105 3.322798 3.861774 3.448123 2.157046 11 C 3.767072 2.506881 1.333278 2.503971 3.573348 12 C 2.496947 1.335322 2.502074 3.780128 4.115777 13 H 4.262764 2.809137 2.129827 3.511601 4.463890 14 H 4.614742 3.500499 2.130689 2.769536 3.941567 15 H 3.500647 2.130833 2.799714 4.271164 4.805053 16 H 2.771506 2.132070 3.496811 4.629650 4.759609 17 S 1.880436 2.677362 3.044297 2.680372 3.029730 18 O 2.683333 2.940803 2.410304 1.444263 2.376078 19 O 2.693845 2.956115 3.458700 3.589575 4.267971 6 7 8 9 10 6 C 0.000000 7 H 2.187348 0.000000 8 H 3.379172 4.851756 0.000000 9 H 2.161288 4.322473 2.502492 0.000000 10 H 1.083109 2.460826 4.343835 2.601400 0.000000 11 C 4.101274 4.661581 2.694179 4.228412 5.078954 12 C 3.586556 2.663558 4.688579 5.089535 4.251189 13 H 4.789409 4.987743 3.776006 5.155487 5.700668 14 H 4.742152 5.587503 2.502539 4.389236 5.727200 15 H 4.481092 3.743975 5.013338 5.714760 5.187834 16 H 3.959604 2.481409 5.613946 5.740607 4.416599 17 S 2.682768 2.487311 3.580508 3.991847 3.483512 18 O 2.853390 3.674857 2.012679 3.152470 3.848426 19 O 3.896723 3.026568 4.405655 5.283200 4.702345 11 12 13 14 15 11 C 0.000000 12 C 3.026744 0.000000 13 H 1.082016 2.822274 0.000000 14 H 1.081010 4.107169 1.804197 0.000000 15 H 2.818722 1.080692 2.242486 3.856278 0.000000 16 H 4.106365 1.079934 3.857796 5.186539 1.801387 17 S 4.240210 3.689262 4.895948 4.866228 4.533385 18 O 3.422797 4.176114 4.334827 3.719659 4.783284 19 O 4.392646 3.540902 4.811947 5.085847 4.227433 16 17 18 19 16 H 0.000000 17 S 4.037965 0.000000 18 O 4.872149 1.701815 0.000000 19 O 3.800563 1.456062 2.613044 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.463869 0.389810 1.166072 2 6 0 -0.838792 0.831550 0.543403 3 6 0 -1.382009 -0.173457 -0.404143 4 6 0 -0.477924 -1.396841 -0.533557 5 6 0 -0.160307 -1.913948 0.853788 6 6 0 0.339773 -0.998525 1.699202 7 1 0 0.861573 1.116484 1.896572 8 1 0 -0.847772 -2.165463 -1.241341 9 1 0 -0.324080 -2.957966 1.073859 10 1 0 0.647137 -1.192744 2.719463 11 6 0 -2.523822 -0.062007 -1.083460 12 6 0 -1.405093 2.008926 0.819395 13 1 0 -3.179877 0.795181 -1.008772 14 1 0 -2.884635 -0.812252 -1.773046 15 1 0 -2.325248 2.347834 0.365135 16 1 0 -0.984506 2.728086 1.506544 17 16 0 1.632393 0.239059 -0.299488 18 8 0 0.773616 -0.979088 -1.120946 19 8 0 1.579503 1.504443 -1.017905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3590264 1.1216417 0.9667130 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 352.8243233854 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002504 0.002422 -0.001623 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323536303885E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9991 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 -0.000141968 -0.000210771 -0.000240912 2 6 -0.000048338 -0.000002333 0.000072755 3 6 0.000009496 0.000115712 0.000073177 4 6 -0.000060727 -0.000082964 -0.000117772 5 6 -0.000032525 0.000036774 0.000047047 6 6 0.000095019 0.000114207 0.000000280 7 1 -0.000053641 -0.000039580 -0.000083150 8 1 0.000004786 -0.000010313 -0.000019949 9 1 0.000008879 -0.000000416 0.000005824 10 1 0.000000957 0.000010397 -0.000008003 11 6 0.000035436 -0.000002918 -0.000018099 12 6 0.000118745 0.000050275 0.000150633 13 1 -0.000018412 -0.000020784 -0.000028615 14 1 -0.000010686 -0.000010766 -0.000026197 15 1 -0.000017474 -0.000018071 -0.000017328 16 1 -0.000014464 -0.000013739 -0.000029347 17 16 0.000007690 -0.000154158 0.000230899 18 8 0.000071522 0.000002461 0.000020203 19 8 0.000045705 0.000236987 -0.000011448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240912 RMS 0.000083672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219023 RMS 0.000049676 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.06D-05 DEPred=-8.54D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-02 DXNew= 5.0454D-01 9.3632D-02 Trust test= 1.24D+00 RLast= 3.12D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00631 0.01204 0.01258 0.01297 0.01767 Eigenvalues --- 0.01907 0.02068 0.02942 0.02956 0.02970 Eigenvalues --- 0.03058 0.04955 0.05273 0.05362 0.07037 Eigenvalues --- 0.07710 0.08236 0.10416 0.11294 0.12086 Eigenvalues --- 0.13434 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.18321 0.20707 0.22689 Eigenvalues --- 0.24997 0.25029 0.28307 0.28584 0.29780 Eigenvalues --- 0.31333 0.32100 0.32773 0.33196 0.34133 Eigenvalues --- 0.35618 0.35752 0.35874 0.35909 0.35995 Eigenvalues --- 0.36059 0.37468 0.51661 0.58390 0.59003 Eigenvalues --- 0.93068 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-8.68169628D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31866 -0.31866 Iteration 1 RMS(Cart)= 0.00489064 RMS(Int)= 0.00000621 Iteration 2 RMS(Cart)= 0.00001036 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85328 -0.00004 0.00004 -0.00022 -0.00019 2.85310 R2 2.82013 0.00015 -0.00008 0.00062 0.00054 2.82067 R3 2.08714 -0.00002 0.00000 -0.00008 -0.00008 2.08707 R4 3.55351 -0.00018 0.00043 -0.00115 -0.00072 3.55279 R5 2.80481 0.00006 -0.00004 0.00027 0.00023 2.80504 R6 2.52339 0.00005 -0.00012 0.00013 0.00001 2.52341 R7 2.88503 -0.00002 0.00005 -0.00002 0.00002 2.88505 R8 2.51953 0.00005 -0.00008 0.00013 0.00005 2.51958 R9 2.86155 0.00003 -0.00004 0.00030 0.00026 2.86181 R10 2.09455 0.00001 -0.00001 0.00005 0.00004 2.09459 R11 2.72926 -0.00008 -0.00004 -0.00040 -0.00044 2.72883 R12 2.53731 -0.00003 0.00003 0.00004 0.00006 2.53737 R13 2.03988 0.00000 -0.00001 0.00001 0.00000 2.03988 R14 2.04678 0.00000 -0.00002 -0.00001 -0.00003 2.04675 R15 2.04471 0.00000 -0.00004 0.00002 -0.00002 2.04470 R16 2.04281 0.00001 -0.00001 0.00004 0.00003 2.04284 R17 2.04221 0.00000 -0.00002 0.00001 -0.00001 2.04220 R18 2.04078 -0.00001 -0.00004 -0.00002 -0.00005 2.04073 R19 3.21596 0.00003 -0.00011 -0.00009 -0.00020 3.21577 R20 2.75156 -0.00022 -0.00006 -0.00029 -0.00036 2.75120 A1 1.92597 -0.00007 -0.00072 -0.00111 -0.00184 1.92413 A2 1.97244 -0.00002 -0.00002 0.00000 -0.00001 1.97243 A3 1.81128 0.00013 0.00110 0.00155 0.00265 1.81393 A4 1.98859 0.00006 -0.00008 0.00074 0.00065 1.98924 A5 1.82918 -0.00006 -0.00027 -0.00017 -0.00044 1.82874 A6 1.92246 -0.00004 0.00010 -0.00096 -0.00086 1.92160 A7 1.96160 -0.00002 -0.00002 -0.00017 -0.00020 1.96140 A8 2.13958 0.00000 0.00008 0.00004 0.00012 2.13970 A9 2.18189 0.00002 -0.00001 0.00013 0.00012 2.18201 A10 1.96057 0.00002 0.00003 0.00020 0.00022 1.96079 A11 2.19211 0.00000 -0.00003 -0.00002 -0.00006 2.19206 A12 2.13051 -0.00002 0.00001 -0.00017 -0.00016 2.13034 A13 1.89673 -0.00003 -0.00024 0.00006 -0.00018 1.89656 A14 1.99568 -0.00001 -0.00002 -0.00005 -0.00007 1.99562 A15 1.89215 0.00006 0.00049 0.00008 0.00057 1.89272 A16 2.00229 0.00002 0.00000 0.00033 0.00032 2.00261 A17 1.86464 -0.00005 -0.00012 -0.00035 -0.00047 1.86417 A18 1.80290 0.00001 -0.00005 -0.00012 -0.00018 1.80273 A19 2.00663 -0.00002 0.00004 -0.00009 -0.00005 2.00658 A20 2.07743 0.00001 -0.00004 0.00007 0.00003 2.07747 A21 2.19881 0.00001 -0.00001 0.00002 0.00001 2.19883 A22 2.02673 0.00002 -0.00005 -0.00002 -0.00008 2.02665 A23 2.07115 0.00000 0.00002 0.00011 0.00013 2.07128 A24 2.18529 -0.00002 0.00004 -0.00009 -0.00005 2.18524 A25 2.15353 0.00000 -0.00003 0.00002 -0.00001 2.15352 A26 2.15658 0.00000 0.00001 0.00000 0.00001 2.15658 A27 1.97303 0.00000 0.00002 -0.00005 -0.00003 1.97300 A28 2.15403 0.00000 -0.00001 0.00003 0.00002 2.15405 A29 2.15737 0.00000 -0.00002 0.00000 -0.00002 2.15735 A30 1.97167 -0.00001 0.00004 -0.00007 -0.00003 1.97164 A31 1.69109 0.00002 -0.00001 0.00023 0.00022 1.69131 A32 1.86743 0.00006 0.00076 0.00036 0.00113 1.86855 A33 1.94504 -0.00010 -0.00026 -0.00115 -0.00141 1.94362 A34 2.03534 0.00002 -0.00003 -0.00004 -0.00007 2.03527 D1 -0.86126 -0.00005 -0.00170 -0.00320 -0.00490 -0.86616 D2 2.29580 -0.00003 -0.00403 -0.00400 -0.00803 2.28777 D3 -3.11066 -0.00007 -0.00096 -0.00327 -0.00423 -3.11489 D4 0.04640 -0.00005 -0.00330 -0.00406 -0.00736 0.03904 D5 1.09022 -0.00009 -0.00176 -0.00308 -0.00484 1.08538 D6 -2.03590 -0.00007 -0.00409 -0.00388 -0.00798 -2.04388 D7 0.88265 0.00005 0.00047 0.00080 0.00126 0.88391 D8 -2.25338 0.00004 0.00077 0.00094 0.00171 -2.25166 D9 3.12327 0.00002 -0.00025 0.00045 0.00020 3.12347 D10 -0.01275 0.00001 0.00006 0.00059 0.00065 -0.01210 D11 -1.05725 -0.00003 -0.00036 -0.00042 -0.00078 -1.05803 D12 2.08992 -0.00004 -0.00005 -0.00028 -0.00033 2.08959 D13 -1.08102 0.00006 0.00051 0.00025 0.00076 -1.08026 D14 0.92542 -0.00002 0.00044 -0.00081 -0.00037 0.92505 D15 0.94000 0.00002 0.00006 -0.00042 -0.00036 0.93964 D16 2.94643 -0.00007 -0.00002 -0.00147 -0.00149 2.94494 D17 3.08600 0.00003 -0.00015 -0.00016 -0.00032 3.08568 D18 -1.19075 -0.00005 -0.00023 -0.00122 -0.00145 -1.19220 D19 -0.01654 0.00005 0.00176 0.00378 0.00554 -0.01100 D20 3.12368 0.00008 -0.00016 0.00623 0.00608 3.12976 D21 3.10914 0.00003 0.00417 0.00460 0.00876 3.11790 D22 -0.03382 0.00006 0.00225 0.00705 0.00930 -0.02453 D23 3.11701 -0.00004 0.00159 -0.00077 0.00082 3.11784 D24 -0.00670 0.00002 0.00105 0.00183 0.00288 -0.00382 D25 -0.00712 -0.00001 -0.00104 -0.00167 -0.00271 -0.00983 D26 -3.13083 0.00004 -0.00159 0.00093 -0.00065 -3.13149 D27 0.88920 0.00003 -0.00085 -0.00216 -0.00301 0.88619 D28 -3.13198 0.00002 -0.00108 -0.00169 -0.00278 -3.13475 D29 -1.13135 0.00006 -0.00085 -0.00182 -0.00267 -1.13401 D30 -2.25109 -0.00001 0.00099 -0.00451 -0.00352 -2.25461 D31 0.01093 -0.00002 0.00076 -0.00405 -0.00329 0.00764 D32 2.01156 0.00003 0.00100 -0.00417 -0.00318 2.00838 D33 0.00253 0.00001 0.00093 0.00019 0.00112 0.00365 D34 3.13209 -0.00004 0.00111 -0.00244 -0.00134 3.13075 D35 -3.14055 0.00005 -0.00117 0.00287 0.00170 -3.13885 D36 -0.01100 0.00000 -0.00099 0.00024 -0.00075 -0.01175 D37 -0.92868 -0.00003 -0.00043 -0.00024 -0.00067 -0.92935 D38 2.23792 -0.00002 -0.00025 0.00000 -0.00025 2.23768 D39 3.09615 -0.00001 -0.00019 -0.00050 -0.00069 3.09546 D40 -0.02043 0.00000 -0.00001 -0.00026 -0.00026 -0.02070 D41 1.10957 0.00001 -0.00004 -0.00030 -0.00035 1.10923 D42 -2.00701 0.00001 0.00014 -0.00006 0.00008 -2.00693 D43 1.00159 -0.00005 -0.00033 -0.00092 -0.00125 1.00034 D44 -1.03969 -0.00002 -0.00023 -0.00085 -0.00108 -1.04077 D45 3.12524 -0.00002 -0.00015 -0.00100 -0.00115 3.12409 D46 0.03470 0.00000 0.00044 0.00067 0.00111 0.03581 D47 -3.11287 0.00001 0.00011 0.00051 0.00063 -3.11225 D48 -3.13391 -0.00001 0.00024 0.00040 0.00065 -3.13326 D49 0.00170 0.00001 -0.00008 0.00025 0.00017 0.00186 D50 0.05864 -0.00002 0.00019 0.00089 0.00108 0.05972 D51 -1.88449 -0.00007 -0.00058 0.00071 0.00013 -1.88437 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.015816 0.001800 NO RMS Displacement 0.004891 0.001200 NO Predicted change in Energy=-2.672373D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.963171 0.774048 -0.005594 2 6 0 -1.738223 0.097859 -0.572821 3 6 0 -1.107398 0.889470 -1.658520 4 6 0 -1.861422 2.185676 -1.945085 5 6 0 -2.075911 2.920611 -0.638452 6 6 0 -2.659208 2.196329 0.330091 7 1 0 -3.425514 0.206674 0.821501 8 1 0 -1.421913 2.800102 -2.756185 9 1 0 -1.781776 3.956675 -0.565797 10 1 0 -2.913087 2.563067 1.317078 11 6 0 -0.008756 0.546221 -2.331476 12 6 0 -1.303711 -1.087067 -0.136640 13 1 0 0.540722 -0.367644 -2.147996 14 1 0 0.417693 1.144434 -3.124506 15 1 0 -0.441450 -1.592771 -0.547311 16 1 0 -1.786260 -1.648082 0.649874 17 16 0 -4.145011 0.867694 -1.464735 18 8 0 -3.170023 1.849840 -2.454994 19 8 0 -4.263465 -0.478808 -2.005538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509794 0.000000 3 C 2.487846 1.484361 0.000000 4 C 2.639730 2.501453 1.526703 0.000000 5 C 2.407378 2.843636 2.470645 1.514406 0.000000 6 C 1.492636 2.463136 2.840875 2.411017 1.342719 7 H 1.104427 2.191558 3.462712 3.743906 3.364275 8 H 3.747816 3.488445 2.225827 1.108409 2.219691 9 H 3.440732 3.859068 3.325143 2.246156 1.079455 10 H 2.225435 3.321035 3.862075 3.448207 2.157034 11 C 3.766989 2.506980 1.333306 2.503894 3.574519 12 C 2.496945 1.335330 2.502270 3.780525 4.112127 13 H 4.262700 2.809174 2.129841 3.511540 4.465211 14 H 4.614654 3.500626 2.130733 2.769401 3.943770 15 H 3.500624 2.130846 2.799963 4.271623 4.801082 16 H 2.771546 2.132041 3.496956 4.630028 4.755694 17 S 1.880055 2.679699 3.043865 2.680036 3.029585 18 O 2.683221 2.943138 2.410623 1.444033 2.375596 19 O 2.694474 2.960080 3.457364 3.587888 4.267360 6 7 8 9 10 6 C 0.000000 7 H 2.188021 0.000000 8 H 3.379429 4.851816 0.000000 9 H 2.161324 4.323075 2.502991 0.000000 10 H 1.083095 2.461863 4.344106 2.601389 0.000000 11 C 4.102645 4.661630 2.693952 4.229944 5.080822 12 C 3.582723 2.663428 4.688931 5.084492 4.245806 13 H 4.791078 4.987863 3.775771 5.157236 5.703034 14 H 4.744264 5.587540 2.502208 4.392420 5.730120 15 H 4.477228 3.743834 5.013758 5.709043 5.182271 16 H 3.955223 2.481275 5.614297 5.735083 4.410065 17 S 2.682216 2.486262 3.580126 3.991838 3.482874 18 O 2.852663 3.674328 2.012363 3.151991 3.847497 19 O 3.896815 3.027242 4.403310 5.282532 4.702798 11 12 13 14 15 11 C 0.000000 12 C 3.026854 0.000000 13 H 1.082007 2.822243 0.000000 14 H 1.081024 4.107331 1.804186 0.000000 15 H 2.818821 1.080686 2.242273 3.856468 0.000000 16 H 4.106450 1.079905 3.857777 5.186665 1.801340 17 S 4.238300 3.695662 4.893771 4.863094 4.540035 18 O 3.421738 4.181305 4.333718 3.717196 4.789148 19 O 4.388562 3.552873 4.807584 5.079393 4.239710 16 17 18 19 16 H 0.000000 17 S 4.045294 0.000000 18 O 4.877546 1.701712 0.000000 19 O 3.815096 1.455873 2.611556 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.460304 0.396757 1.164795 2 6 0 -0.844903 0.829057 0.541073 3 6 0 -1.379549 -0.179818 -0.407427 4 6 0 -0.470151 -1.399919 -0.530605 5 6 0 -0.153758 -1.910874 0.859447 6 6 0 0.341288 -0.990548 1.702551 7 1 0 0.854034 1.128021 1.892799 8 1 0 -0.835153 -2.172311 -1.236830 9 1 0 -0.313997 -2.954718 1.082910 10 1 0 0.647594 -1.180064 2.723998 11 6 0 -2.518264 -0.073792 -1.092842 12 6 0 -1.422067 2.000569 0.819545 13 1 0 -3.177293 0.781583 -1.023906 14 1 0 -2.872210 -0.826092 -1.783769 15 1 0 -2.344673 2.332461 0.365091 16 1 0 -1.007824 2.722367 1.507735 17 16 0 1.632450 0.245449 -0.297323 18 8 0 0.781276 -0.979771 -1.115956 19 8 0 1.575339 1.506393 -1.022806 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3589919 1.1201676 0.9672838 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 352.8107717341 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001187 0.001068 -0.002385 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323570558940E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9991 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 -0.000130597 -0.000044386 -0.000185063 2 6 0.000044264 0.000009667 0.000023244 3 6 -0.000006457 0.000047640 0.000050549 4 6 0.000018595 -0.000009356 -0.000001626 5 6 -0.000072073 0.000021809 0.000041039 6 6 0.000076314 0.000089897 0.000002047 7 1 -0.000035240 -0.000012783 -0.000020668 8 1 0.000025582 0.000007570 0.000012365 9 1 0.000006054 -0.000005698 0.000004601 10 1 0.000001408 -0.000007919 -0.000007389 11 6 -0.000090176 -0.000076534 -0.000104740 12 6 -0.000015266 -0.000014543 -0.000022703 13 1 0.000019159 0.000000981 0.000015127 14 1 0.000019844 0.000020200 0.000018522 15 1 0.000015570 0.000010054 0.000020455 16 1 0.000007315 0.000001552 0.000005685 17 16 0.000009316 -0.000077452 0.000226601 18 8 0.000061845 -0.000001544 -0.000074054 19 8 0.000044542 0.000040845 -0.000003991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226601 RMS 0.000056857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185733 RMS 0.000027124 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.43D-06 DEPred=-2.67D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-02 DXNew= 5.0454D-01 7.3222D-02 Trust test= 1.28D+00 RLast= 2.44D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00379 0.01210 0.01284 0.01398 0.01768 Eigenvalues --- 0.01907 0.02078 0.02942 0.02958 0.02972 Eigenvalues --- 0.03280 0.04952 0.05275 0.05326 0.06998 Eigenvalues --- 0.07801 0.08419 0.10461 0.11244 0.12618 Eigenvalues --- 0.13509 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16012 0.18472 0.20727 0.23250 Eigenvalues --- 0.24998 0.25030 0.28357 0.28665 0.29797 Eigenvalues --- 0.31381 0.32228 0.32773 0.33206 0.34094 Eigenvalues --- 0.35618 0.35763 0.35873 0.35910 0.35998 Eigenvalues --- 0.36059 0.37427 0.51627 0.58393 0.59002 Eigenvalues --- 0.92974 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.60943579D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39152 -0.39030 -0.00122 Iteration 1 RMS(Cart)= 0.00396156 RMS(Int)= 0.00000375 Iteration 2 RMS(Cart)= 0.00000628 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85310 0.00001 -0.00007 0.00005 -0.00003 2.85307 R2 2.82067 0.00009 0.00021 0.00012 0.00034 2.82101 R3 2.08707 0.00001 -0.00003 0.00003 0.00000 2.08707 R4 3.55279 -0.00019 -0.00028 -0.00073 -0.00101 3.55178 R5 2.80504 -0.00002 0.00009 -0.00010 -0.00001 2.80502 R6 2.52341 0.00001 0.00001 -0.00005 -0.00004 2.52337 R7 2.88505 -0.00002 0.00001 -0.00001 0.00000 2.88505 R8 2.51958 0.00001 0.00002 -0.00003 -0.00001 2.51957 R9 2.86181 0.00003 0.00010 0.00013 0.00023 2.86204 R10 2.09459 0.00001 0.00001 0.00001 0.00003 2.09461 R11 2.72883 -0.00001 -0.00017 -0.00003 -0.00020 2.72862 R12 2.53737 -0.00003 0.00002 -0.00012 -0.00010 2.53727 R13 2.03988 0.00000 0.00000 -0.00002 -0.00002 2.03985 R14 2.04675 -0.00001 -0.00001 -0.00004 -0.00005 2.04670 R15 2.04470 0.00001 -0.00001 0.00003 0.00002 2.04471 R16 2.04284 0.00001 0.00001 0.00001 0.00002 2.04286 R17 2.04220 0.00000 0.00000 -0.00001 -0.00001 2.04219 R18 2.04073 0.00000 -0.00002 -0.00001 -0.00003 2.04069 R19 3.21577 0.00007 -0.00008 0.00029 0.00021 3.21598 R20 2.75120 -0.00004 -0.00014 -0.00004 -0.00018 2.75103 A1 1.92413 -0.00001 -0.00072 -0.00044 -0.00117 1.92296 A2 1.97243 0.00000 -0.00001 0.00006 0.00006 1.97249 A3 1.81393 0.00001 0.00104 0.00043 0.00147 1.81540 A4 1.98924 0.00001 0.00026 0.00001 0.00026 1.98951 A5 1.82874 0.00002 -0.00017 0.00029 0.00012 1.82886 A6 1.92160 -0.00003 -0.00034 -0.00029 -0.00063 1.92097 A7 1.96140 -0.00001 -0.00008 -0.00012 -0.00020 1.96120 A8 2.13970 0.00001 0.00005 0.00010 0.00015 2.13985 A9 2.18201 0.00000 0.00005 0.00001 0.00006 2.18208 A10 1.96079 0.00001 0.00009 0.00011 0.00019 1.96098 A11 2.19206 -0.00001 -0.00002 -0.00008 -0.00010 2.19195 A12 2.13034 0.00000 -0.00006 -0.00002 -0.00008 2.13026 A13 1.89656 0.00002 -0.00007 0.00052 0.00044 1.89700 A14 1.99562 -0.00001 -0.00003 -0.00009 -0.00012 1.99550 A15 1.89272 -0.00004 0.00022 -0.00055 -0.00032 1.89240 A16 2.00261 0.00000 0.00013 -0.00014 -0.00002 2.00259 A17 1.86417 0.00000 -0.00018 -0.00008 -0.00026 1.86391 A18 1.80273 0.00002 -0.00007 0.00027 0.00020 1.80293 A19 2.00658 -0.00001 -0.00002 0.00003 0.00001 2.00658 A20 2.07747 0.00001 0.00001 0.00000 0.00001 2.07748 A21 2.19883 0.00000 0.00000 -0.00002 -0.00001 2.19881 A22 2.02665 0.00001 -0.00003 -0.00008 -0.00012 2.02654 A23 2.07128 -0.00001 0.00005 -0.00002 0.00003 2.07131 A24 2.18524 0.00000 -0.00002 0.00010 0.00008 2.18532 A25 2.15352 0.00000 0.00000 0.00002 0.00002 2.15354 A26 2.15658 0.00000 0.00000 -0.00002 -0.00001 2.15657 A27 1.97300 0.00000 -0.00001 0.00002 0.00001 1.97301 A28 2.15405 0.00000 0.00001 0.00002 0.00002 2.15407 A29 2.15735 0.00000 -0.00001 0.00002 0.00001 2.15736 A30 1.97164 0.00000 -0.00001 -0.00001 -0.00002 1.97162 A31 1.69131 0.00001 0.00009 0.00013 0.00021 1.69152 A32 1.86855 -0.00003 0.00044 -0.00005 0.00040 1.86895 A33 1.94362 -0.00003 -0.00055 -0.00054 -0.00110 1.94253 A34 2.03527 -0.00002 -0.00003 -0.00026 -0.00028 2.03499 D1 -0.86616 -0.00001 -0.00192 -0.00210 -0.00402 -0.87018 D2 2.28777 0.00000 -0.00316 -0.00217 -0.00533 2.28243 D3 -3.11489 -0.00002 -0.00166 -0.00179 -0.00345 -3.11834 D4 0.03904 -0.00001 -0.00289 -0.00187 -0.00476 0.03428 D5 1.08538 0.00001 -0.00190 -0.00174 -0.00364 1.08173 D6 -2.04388 0.00002 -0.00314 -0.00182 -0.00495 -2.04883 D7 0.88391 0.00001 0.00050 0.00047 0.00096 0.88487 D8 -2.25166 0.00000 0.00067 0.00065 0.00132 -2.25035 D9 3.12347 0.00001 0.00008 0.00018 0.00026 3.12373 D10 -0.01210 0.00000 0.00026 0.00036 0.00062 -0.01148 D11 -1.05803 -0.00001 -0.00031 0.00002 -0.00029 -1.05832 D12 2.08959 -0.00001 -0.00013 0.00020 0.00007 2.08965 D13 -1.08026 0.00000 0.00030 -0.00025 0.00005 -1.08020 D14 0.92505 -0.00003 -0.00014 -0.00080 -0.00094 0.92410 D15 0.93964 0.00000 -0.00014 -0.00045 -0.00059 0.93905 D16 2.94494 -0.00003 -0.00059 -0.00100 -0.00158 2.94336 D17 3.08568 0.00001 -0.00012 -0.00042 -0.00055 3.08514 D18 -1.19220 -0.00002 -0.00057 -0.00097 -0.00154 -1.19374 D19 -0.01100 0.00003 0.00218 0.00277 0.00494 -0.00606 D20 3.12976 0.00004 0.00238 0.00394 0.00632 3.13607 D21 3.11790 0.00002 0.00345 0.00284 0.00629 3.12419 D22 -0.02453 0.00003 0.00365 0.00402 0.00766 -0.01686 D23 3.11784 0.00002 0.00033 0.00137 0.00170 3.11954 D24 -0.00382 -0.00001 0.00113 -0.00059 0.00054 -0.00328 D25 -0.00983 0.00003 -0.00107 0.00129 0.00022 -0.00961 D26 -3.13149 0.00000 -0.00026 -0.00068 -0.00094 -3.13242 D27 0.88619 -0.00002 -0.00118 -0.00204 -0.00322 0.88297 D28 -3.13475 -0.00001 -0.00109 -0.00186 -0.00295 -3.13771 D29 -1.13401 -0.00002 -0.00105 -0.00193 -0.00298 -1.13699 D30 -2.25461 -0.00003 -0.00138 -0.00316 -0.00454 -2.25915 D31 0.00764 -0.00002 -0.00129 -0.00298 -0.00427 0.00337 D32 2.00838 -0.00003 -0.00124 -0.00306 -0.00430 2.00408 D33 0.00365 -0.00002 0.00044 -0.00172 -0.00128 0.00237 D34 3.13075 0.00002 -0.00052 0.00081 0.00029 3.13104 D35 -3.13885 -0.00001 0.00066 -0.00045 0.00022 -3.13863 D36 -0.01175 0.00003 -0.00030 0.00209 0.00179 -0.00996 D37 -0.92935 0.00002 -0.00027 0.00043 0.00016 -0.92919 D38 2.23768 0.00001 -0.00010 0.00018 0.00008 2.23776 D39 3.09546 0.00001 -0.00027 0.00022 -0.00005 3.09541 D40 -0.02070 0.00000 -0.00010 -0.00003 -0.00014 -0.02083 D41 1.10923 -0.00001 -0.00014 0.00001 -0.00013 1.10910 D42 -2.00693 -0.00002 0.00003 -0.00024 -0.00021 -2.00714 D43 1.00034 0.00002 -0.00049 -0.00028 -0.00077 0.99957 D44 -1.04077 0.00000 -0.00043 -0.00056 -0.00099 -1.04176 D45 3.12409 0.00000 -0.00045 -0.00050 -0.00095 3.12314 D46 0.03581 -0.00002 0.00044 0.00013 0.00056 0.03637 D47 -3.11225 -0.00001 0.00025 -0.00007 0.00018 -3.11207 D48 -3.13326 0.00000 0.00026 0.00040 0.00065 -3.13261 D49 0.00186 0.00000 0.00006 0.00020 0.00027 0.00213 D50 0.05972 -0.00002 0.00042 0.00072 0.00114 0.06087 D51 -1.88437 0.00001 0.00005 0.00087 0.00091 -1.88345 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.012481 0.001800 NO RMS Displacement 0.003962 0.001200 NO Predicted change in Energy=-9.892837D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.964688 0.773030 -0.007290 2 6 0 -1.738048 0.098074 -0.572291 3 6 0 -1.108132 0.888978 -1.659022 4 6 0 -1.860478 2.186519 -1.943943 5 6 0 -2.075586 2.919949 -0.636427 6 6 0 -2.660460 2.194933 0.330541 7 1 0 -3.428624 0.204712 0.818266 8 1 0 -1.419663 2.801670 -2.753802 9 1 0 -1.780513 3.955614 -0.562057 10 1 0 -2.915129 2.560535 1.317715 11 6 0 -0.012210 0.543349 -2.335179 12 6 0 -1.300630 -1.084468 -0.132623 13 1 0 0.535996 -0.371575 -2.153123 14 1 0 0.413856 1.141205 -3.128701 15 1 0 -0.436187 -1.588524 -0.540707 16 1 0 -1.782111 -1.644611 0.655143 17 16 0 -4.144665 0.868748 -1.467118 18 8 0 -3.168944 1.852597 -2.455152 19 8 0 -4.261670 -0.476405 -2.011333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509780 0.000000 3 C 2.487662 1.484355 0.000000 4 C 2.639670 2.501604 1.526702 0.000000 5 C 2.407401 2.842715 2.471136 1.514526 0.000000 6 C 1.492813 2.462268 2.841408 2.411082 1.342666 7 H 1.104429 2.191590 3.462638 3.743854 3.364425 8 H 3.747774 3.488523 2.225755 1.108422 2.219798 9 H 3.440767 3.857787 3.325610 2.246263 1.079444 10 H 2.225594 3.319843 3.862681 3.448274 2.157008 11 C 3.766822 2.506903 1.333301 2.503831 3.576522 12 C 2.497017 1.335308 2.502287 3.780697 4.109712 13 H 4.262571 2.809071 2.129856 3.511509 4.467086 14 H 4.614468 3.500578 2.130732 2.769283 3.946223 15 H 3.500683 2.130833 2.800028 4.271841 4.798241 16 H 2.771695 2.132014 3.496953 4.630222 4.752840 17 S 1.879523 2.680757 3.042658 2.679812 3.029615 18 O 2.683136 2.944653 2.410255 1.443925 2.375381 19 O 2.694334 2.961339 3.454445 3.586283 4.266679 6 7 8 9 10 6 C 0.000000 7 H 2.188362 0.000000 8 H 3.379479 4.851782 0.000000 9 H 2.161258 4.323289 2.503108 0.000000 10 H 1.083067 2.462322 4.344171 2.601373 0.000000 11 C 4.104512 4.661628 2.693730 4.232541 5.083268 12 C 3.580241 2.663556 4.689010 5.081056 4.242185 13 H 4.793003 4.987932 3.775566 5.159677 5.705633 14 H 4.746379 5.587505 2.501896 4.395886 5.732997 15 H 4.474484 3.743952 5.013862 5.704834 5.178182 16 H 3.952083 2.481453 5.614418 5.730977 4.405222 17 S 2.682016 2.485285 3.580137 3.992129 3.482700 18 O 2.852338 3.673993 2.012440 3.151861 3.847093 19 O 3.896702 3.027295 4.401595 5.281981 4.703056 11 12 13 14 15 11 C 0.000000 12 C 3.026726 0.000000 13 H 1.082017 2.822026 0.000000 14 H 1.081036 4.107257 1.804209 0.000000 15 H 2.818647 1.080678 2.241873 3.856385 0.000000 16 H 4.106306 1.079889 3.857538 5.186570 1.801309 17 S 4.235162 3.699252 4.890561 4.859547 4.544142 18 O 3.419575 4.184625 4.331829 3.714323 4.793159 19 O 4.382086 3.559079 4.800905 5.072052 4.246630 16 17 18 19 16 H 0.000000 17 S 4.050016 0.000000 18 O 4.881363 1.701823 0.000000 19 O 3.824004 1.455780 2.610608 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.458393 0.400730 1.164098 2 6 0 -0.849408 0.825815 0.540884 3 6 0 -1.377417 -0.185121 -0.409129 4 6 0 -0.463839 -1.402444 -0.528801 5 6 0 -0.146600 -1.909811 0.862503 6 6 0 0.344610 -0.986272 1.704253 7 1 0 0.849285 1.134925 1.890684 8 1 0 -0.825593 -2.177418 -1.233888 9 1 0 -0.303404 -2.953776 1.087778 10 1 0 0.651023 -1.172814 2.726187 11 6 0 -2.513304 -0.082233 -1.099683 12 6 0 -1.434772 1.992587 0.822024 13 1 0 -3.175164 0.771186 -1.033522 14 1 0 -2.862592 -0.836027 -1.791372 15 1 0 -2.360183 2.318626 0.369057 16 1 0 -1.025655 2.715665 1.511909 17 16 0 1.631603 0.251840 -0.296730 18 8 0 0.786577 -0.978937 -1.113626 19 8 0 1.568504 1.510273 -1.025881 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3584579 1.1196931 0.9681542 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 352.8158503093 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000413 0.000468 -0.002138 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323582880447E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9991 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 -0.000092314 0.000026928 -0.000078540 2 6 0.000027946 -0.000011301 -0.000021754 3 6 -0.000015415 0.000027477 0.000015242 4 6 0.000036148 0.000028146 0.000053560 5 6 -0.000020610 0.000013188 -0.000027523 6 6 0.000032452 0.000028140 0.000037966 7 1 -0.000009420 -0.000004176 0.000019005 8 1 0.000017749 0.000011761 0.000024748 9 1 -0.000001823 0.000002375 -0.000005738 10 1 -0.000003397 -0.000010515 -0.000000052 11 6 0.000006044 -0.000013133 -0.000021443 12 6 0.000008414 -0.000001678 0.000017278 13 1 -0.000006708 -0.000018264 -0.000014109 14 1 -0.000003636 -0.000000457 -0.000007684 15 1 -0.000000351 -0.000003661 -0.000000986 16 1 -0.000009504 -0.000011694 -0.000008398 17 16 0.000002303 -0.000001483 0.000131494 18 8 0.000020234 0.000017999 -0.000099052 19 8 0.000011890 -0.000079654 -0.000014014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131494 RMS 0.000033991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086202 RMS 0.000021701 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.23D-06 DEPred=-9.89D-07 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 5.0454D-01 5.9744D-02 Trust test= 1.25D+00 RLast= 1.99D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00268 0.01207 0.01291 0.01378 0.01767 Eigenvalues --- 0.01914 0.02061 0.02937 0.02958 0.02967 Eigenvalues --- 0.03581 0.04958 0.05272 0.05338 0.06944 Eigenvalues --- 0.07973 0.08377 0.10616 0.11391 0.12933 Eigenvalues --- 0.14085 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16051 0.18220 0.20717 0.22108 Eigenvalues --- 0.25007 0.25044 0.28275 0.28635 0.29772 Eigenvalues --- 0.31233 0.32364 0.32781 0.33252 0.33749 Eigenvalues --- 0.35618 0.35752 0.35871 0.35909 0.35999 Eigenvalues --- 0.36060 0.37564 0.51919 0.58387 0.59039 Eigenvalues --- 0.94216 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.29398488D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37380 -0.25219 -0.27664 0.15503 Iteration 1 RMS(Cart)= 0.00243247 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85307 0.00004 -0.00005 0.00018 0.00013 2.85320 R2 2.82101 0.00004 0.00023 -0.00008 0.00015 2.82115 R3 2.08707 0.00002 -0.00001 0.00009 0.00008 2.08715 R4 3.55178 -0.00009 -0.00067 0.00006 -0.00062 3.55117 R5 2.80502 0.00001 0.00004 -0.00002 0.00002 2.80504 R6 2.52337 0.00002 0.00004 -0.00005 0.00000 2.52336 R7 2.88505 0.00000 -0.00002 0.00005 0.00003 2.88508 R8 2.51957 0.00003 0.00004 -0.00001 0.00004 2.51961 R9 2.86204 0.00000 0.00013 -0.00013 0.00001 2.86205 R10 2.09461 0.00000 0.00002 -0.00003 -0.00001 2.09460 R11 2.72862 0.00004 -0.00011 0.00018 0.00007 2.72870 R12 2.53727 0.00002 -0.00004 0.00001 -0.00003 2.53724 R13 2.03985 0.00000 0.00000 0.00000 0.00000 2.03985 R14 2.04670 0.00000 -0.00001 -0.00002 -0.00003 2.04667 R15 2.04471 0.00001 0.00002 0.00001 0.00003 2.04475 R16 2.04286 0.00000 0.00002 0.00000 0.00002 2.04288 R17 2.04219 0.00000 0.00000 -0.00001 0.00000 2.04218 R18 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R19 3.21598 0.00008 0.00011 0.00031 0.00042 3.21640 R20 2.75103 0.00008 -0.00008 0.00012 0.00004 2.75107 A1 1.92296 0.00001 -0.00031 -0.00015 -0.00046 1.92251 A2 1.97249 0.00001 0.00003 -0.00001 0.00002 1.97251 A3 1.81540 -0.00003 0.00034 -0.00001 0.00033 1.81573 A4 1.98951 -0.00001 0.00022 -0.00028 -0.00006 1.98945 A5 1.82886 0.00004 0.00012 0.00027 0.00039 1.82925 A6 1.92097 -0.00001 -0.00039 0.00023 -0.00016 1.92082 A7 1.96120 0.00000 -0.00009 -0.00006 -0.00014 1.96106 A8 2.13985 -0.00001 0.00003 0.00001 0.00005 2.13990 A9 2.18208 0.00001 0.00004 0.00004 0.00009 2.18217 A10 1.96098 0.00000 0.00008 0.00000 0.00008 1.96106 A11 2.19195 0.00000 -0.00003 -0.00003 -0.00006 2.19189 A12 2.13026 0.00000 -0.00006 0.00003 -0.00003 2.13023 A13 1.89700 0.00003 0.00026 0.00033 0.00059 1.89759 A14 1.99550 0.00000 -0.00004 -0.00004 -0.00008 1.99542 A15 1.89240 -0.00005 -0.00029 -0.00029 -0.00058 1.89182 A16 2.00259 -0.00002 0.00004 -0.00031 -0.00027 2.00232 A17 1.86391 0.00002 -0.00010 0.00008 -0.00002 1.86389 A18 1.80293 0.00001 0.00008 0.00021 0.00029 1.80322 A19 2.00658 0.00000 -0.00002 0.00007 0.00005 2.00663 A20 2.07748 0.00000 0.00002 -0.00009 -0.00006 2.07741 A21 2.19881 0.00001 0.00000 0.00002 0.00002 2.19883 A22 2.02654 -0.00001 -0.00003 -0.00007 -0.00010 2.02644 A23 2.07131 -0.00001 0.00002 -0.00007 -0.00005 2.07126 A24 2.18532 0.00001 0.00001 0.00014 0.00015 2.18547 A25 2.15354 0.00000 0.00002 -0.00001 0.00002 2.15356 A26 2.15657 0.00000 -0.00001 -0.00002 -0.00003 2.15655 A27 1.97301 0.00000 -0.00001 0.00002 0.00001 1.97302 A28 2.15407 0.00000 0.00002 -0.00001 0.00001 2.15408 A29 2.15736 0.00000 0.00001 0.00000 0.00001 2.15737 A30 1.97162 0.00000 -0.00003 0.00000 -0.00003 1.97160 A31 1.69152 0.00001 0.00011 0.00004 0.00015 1.69167 A32 1.86895 -0.00004 -0.00009 0.00007 -0.00001 1.86894 A33 1.94253 0.00001 -0.00045 0.00006 -0.00040 1.94213 A34 2.03499 -0.00003 -0.00010 -0.00024 -0.00035 2.03464 D1 -0.87018 0.00001 -0.00127 -0.00084 -0.00212 -0.87230 D2 2.28243 0.00001 -0.00101 -0.00103 -0.00204 2.28039 D3 -3.11834 0.00001 -0.00134 -0.00033 -0.00167 -3.12001 D4 0.03428 0.00001 -0.00107 -0.00053 -0.00160 0.03268 D5 1.08173 0.00004 -0.00110 -0.00060 -0.00170 1.08004 D6 -2.04883 0.00004 -0.00083 -0.00079 -0.00162 -2.05046 D7 0.88487 -0.00001 0.00029 0.00027 0.00056 0.88543 D8 -2.25035 -0.00001 0.00032 0.00019 0.00051 -2.24983 D9 3.12373 0.00000 0.00024 -0.00009 0.00015 3.12388 D10 -0.01148 0.00000 0.00028 -0.00018 0.00010 -0.01138 D11 -1.05832 0.00001 -0.00003 0.00021 0.00018 -1.05813 D12 2.08965 0.00000 0.00001 0.00013 0.00014 2.08979 D13 -1.08020 -0.00002 -0.00014 -0.00023 -0.00037 -1.08057 D14 0.92410 -0.00001 -0.00061 -0.00013 -0.00074 0.92336 D15 0.93905 -0.00001 -0.00029 -0.00029 -0.00058 0.93847 D16 2.94336 0.00000 -0.00076 -0.00019 -0.00096 2.94240 D17 3.08514 0.00000 -0.00017 -0.00034 -0.00051 3.08463 D18 -1.19374 0.00000 -0.00064 -0.00024 -0.00088 -1.19462 D19 -0.00606 0.00001 0.00166 0.00114 0.00280 -0.00326 D20 3.13607 0.00002 0.00318 0.00165 0.00482 3.14090 D21 3.12419 0.00001 0.00139 0.00133 0.00272 3.12691 D22 -0.01686 0.00002 0.00290 0.00184 0.00475 -0.01211 D23 3.11954 0.00000 -0.00004 0.00025 0.00021 3.11974 D24 -0.00328 0.00001 0.00004 0.00041 0.00045 -0.00283 D25 -0.00961 0.00000 0.00026 0.00003 0.00029 -0.00932 D26 -3.13242 0.00001 0.00034 0.00020 0.00054 -3.13188 D27 0.88297 -0.00002 -0.00116 -0.00092 -0.00208 0.88089 D28 -3.13771 -0.00001 -0.00091 -0.00109 -0.00200 -3.13971 D29 -1.13699 -0.00003 -0.00103 -0.00104 -0.00206 -1.13905 D30 -2.25915 -0.00002 -0.00261 -0.00141 -0.00402 -2.26317 D31 0.00337 -0.00002 -0.00237 -0.00158 -0.00395 -0.00058 D32 2.00408 -0.00004 -0.00248 -0.00153 -0.00400 2.00008 D33 0.00237 0.00001 -0.00080 0.00034 -0.00046 0.00191 D34 3.13104 -0.00001 -0.00059 -0.00048 -0.00107 3.12997 D35 -3.13863 0.00002 0.00086 0.00089 0.00175 -3.13688 D36 -0.00996 0.00000 0.00106 0.00008 0.00114 -0.00882 D37 -0.92919 0.00002 0.00019 0.00033 0.00052 -0.92867 D38 2.23776 0.00001 0.00012 0.00034 0.00046 2.23822 D39 3.09541 0.00001 -0.00001 0.00034 0.00033 3.09574 D40 -0.02083 0.00000 -0.00008 0.00035 0.00027 -0.02056 D41 1.10910 -0.00001 -0.00007 0.00019 0.00013 1.10923 D42 -2.00714 -0.00002 -0.00014 0.00021 0.00007 -2.00707 D43 0.99957 0.00003 -0.00028 0.00002 -0.00026 0.99931 D44 -1.04176 0.00001 -0.00039 -0.00026 -0.00065 -1.04241 D45 3.12314 0.00001 -0.00042 -0.00005 -0.00048 3.12267 D46 0.03637 -0.00001 0.00013 -0.00013 0.00000 0.03637 D47 -3.11207 -0.00001 0.00009 -0.00005 0.00004 -3.11203 D48 -3.13261 -0.00001 0.00020 -0.00015 0.00005 -3.13256 D49 0.00213 0.00000 0.00016 -0.00006 0.00010 0.00223 D50 0.06087 0.00000 0.00046 0.00034 0.00081 0.06167 D51 -1.88345 0.00003 0.00064 0.00022 0.00086 -1.88259 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.007644 0.001800 NO RMS Displacement 0.002433 0.001200 NO Predicted change in Energy=-3.422573D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.965362 0.772811 -0.007962 2 6 0 -1.737587 0.098567 -0.571526 3 6 0 -1.108068 0.889117 -1.658759 4 6 0 -1.859533 2.187374 -1.942836 5 6 0 -2.075776 2.920089 -0.635100 6 6 0 -2.661458 2.194595 0.330995 7 1 0 -3.430148 0.204060 0.816874 8 1 0 -1.417723 2.803120 -2.751691 9 1 0 -1.780716 3.955699 -0.559961 10 1 0 -2.917049 2.559559 1.318150 11 6 0 -0.014323 0.541564 -2.337486 12 6 0 -1.299099 -1.083029 -0.130388 13 1 0 0.532346 -0.374642 -2.157168 14 1 0 0.410976 1.138752 -3.131935 15 1 0 -0.433743 -1.586450 -0.537315 16 1 0 -1.780636 -1.643104 0.657390 17 16 0 -4.143645 0.868605 -1.468734 18 8 0 -3.167604 1.853863 -2.455432 19 8 0 -4.258735 -0.476223 -2.014220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509848 0.000000 3 C 2.487609 1.484365 0.000000 4 C 2.639618 2.501696 1.526720 0.000000 5 C 2.407378 2.842429 2.471676 1.514531 0.000000 6 C 1.492890 2.461994 2.841903 2.411108 1.342648 7 H 1.104472 2.191699 3.462675 3.743844 3.364427 8 H 3.747717 3.488559 2.225713 1.108415 2.219610 9 H 3.440765 3.857390 3.326220 2.246225 1.079442 10 H 2.225619 3.319411 3.863260 3.448317 2.157060 11 C 3.766801 2.506891 1.333320 2.503845 3.578420 12 C 2.497111 1.335306 2.502352 3.780819 4.108882 13 H 4.262592 2.809054 2.129895 3.511545 4.469255 14 H 4.614410 3.500572 2.130742 2.769256 3.948580 15 H 3.500774 2.130835 2.800139 4.272016 4.797367 16 H 2.771807 2.132018 3.497003 4.630331 4.751880 17 S 1.879197 2.680869 3.041588 2.679756 3.029788 18 O 2.683222 2.945355 2.409795 1.443964 2.375402 19 O 2.694062 2.961070 3.452131 3.585529 4.266406 6 7 8 9 10 6 C 0.000000 7 H 2.188423 0.000000 8 H 3.379368 4.851765 0.000000 9 H 2.161248 4.323320 2.502775 0.000000 10 H 1.083052 2.462301 4.344065 2.601492 0.000000 11 C 4.106169 4.661734 2.693647 4.235098 5.085450 12 C 3.579346 2.663696 4.689078 5.079888 4.240810 13 H 4.795030 4.988104 3.775500 5.162671 5.708388 14 H 4.748320 5.587574 2.501770 4.399290 5.735652 15 H 4.473586 3.744088 5.013981 5.703531 5.176770 16 H 3.950989 2.481600 5.614485 5.729619 4.403455 17 S 2.682192 2.484895 3.580360 3.992424 3.482900 18 O 2.852447 3.674066 2.012695 3.151822 3.847168 19 O 3.896742 3.027281 4.401057 5.281797 4.703274 11 12 13 14 15 11 C 0.000000 12 C 3.026753 0.000000 13 H 1.082033 2.822027 0.000000 14 H 1.081046 4.107304 1.804234 0.000000 15 H 2.818684 1.080677 2.241815 3.856466 0.000000 16 H 4.106327 1.079887 3.857540 5.186605 1.801291 17 S 4.232374 3.700201 4.887177 4.856315 4.545130 18 O 3.417488 4.185985 4.329529 3.711506 4.794676 19 O 4.376691 3.560404 4.794289 5.065929 4.247871 16 17 18 19 16 H 0.000000 17 S 4.051283 0.000000 18 O 4.882839 1.702046 0.000000 19 O 3.826235 1.455804 2.610467 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.458069 0.401660 1.164083 2 6 0 -0.851635 0.823128 0.542246 3 6 0 -1.376412 -0.188263 -0.409087 4 6 0 -0.460466 -1.403880 -0.528224 5 6 0 -0.141350 -1.910373 0.862975 6 6 0 0.347962 -0.985629 1.704477 7 1 0 0.847632 1.136857 1.890435 8 1 0 -0.820915 -2.179932 -1.232782 9 1 0 -0.295553 -2.954704 1.088339 10 1 0 0.655350 -1.171245 2.726270 11 6 0 -2.510449 -0.086057 -1.102814 12 6 0 -1.440992 1.987375 0.825495 13 1 0 -3.173162 0.766846 -1.038301 14 1 0 -2.856924 -0.839707 -1.796088 15 1 0 -2.367899 2.310739 0.373676 16 1 0 -1.033879 2.711030 1.515957 17 16 0 1.630451 0.256195 -0.297334 18 8 0 0.788710 -0.977489 -1.113701 19 8 0 1.562513 1.514144 -1.026932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576698 1.1198705 0.9688651 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 352.8224781903 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000194 -0.000035 -0.001296 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323587811640E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9991 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 -0.000019403 0.000030620 -0.000001117 2 6 0.000009355 -0.000011223 -0.000029289 3 6 -0.000018409 0.000000440 -0.000014794 4 6 0.000036278 0.000025509 0.000061857 5 6 0.000000236 -0.000008193 -0.000031403 6 6 -0.000005321 -0.000001421 0.000018379 7 1 0.000006554 -0.000000065 0.000015295 8 1 0.000003988 0.000004418 0.000011318 9 1 -0.000003362 0.000006122 -0.000003839 10 1 0.000000909 -0.000005213 0.000001451 11 6 -0.000012593 -0.000013709 -0.000017660 12 6 -0.000008724 0.000000523 0.000002687 13 1 0.000001192 -0.000001289 0.000001822 14 1 0.000004643 0.000006152 0.000005480 15 1 0.000003625 0.000000931 0.000002378 16 1 -0.000002075 -0.000003122 0.000000183 17 16 0.000002170 0.000038676 0.000035667 18 8 0.000003417 0.000012284 -0.000047255 19 8 -0.000002480 -0.000081438 -0.000011159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081438 RMS 0.000020303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079608 RMS 0.000013292 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.93D-07 DEPred=-3.42D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.25D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00247 0.01182 0.01214 0.01297 0.01765 Eigenvalues --- 0.01904 0.02047 0.02919 0.02961 0.02967 Eigenvalues --- 0.03752 0.04961 0.05281 0.05394 0.06937 Eigenvalues --- 0.08022 0.08233 0.10619 0.11449 0.12227 Eigenvalues --- 0.13618 0.15975 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.17758 0.20635 0.21732 Eigenvalues --- 0.25011 0.25047 0.28145 0.28691 0.29757 Eigenvalues --- 0.31310 0.32187 0.32782 0.33180 0.33623 Eigenvalues --- 0.35618 0.35746 0.35871 0.35909 0.35994 Eigenvalues --- 0.36064 0.37608 0.51869 0.58403 0.59061 Eigenvalues --- 0.94150 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.28864180D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.53664 -0.55116 -0.17389 0.23561 -0.04720 Iteration 1 RMS(Cart)= 0.00077396 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85320 0.00001 0.00011 -0.00004 0.00007 2.85327 R2 2.82115 0.00000 -0.00004 0.00002 -0.00002 2.82113 R3 2.08715 0.00001 0.00006 -0.00001 0.00005 2.08720 R4 3.55117 -0.00002 -0.00012 -0.00002 -0.00014 3.55103 R5 2.80504 0.00000 -0.00004 0.00003 -0.00001 2.80504 R6 2.52336 0.00000 -0.00002 0.00002 0.00000 2.52336 R7 2.88508 -0.00001 0.00002 -0.00005 -0.00003 2.88505 R8 2.51961 0.00000 0.00000 0.00001 0.00001 2.51962 R9 2.86205 -0.00002 -0.00005 -0.00006 -0.00012 2.86193 R10 2.09460 0.00000 -0.00002 -0.00001 -0.00002 2.09458 R11 2.72870 0.00002 0.00012 -0.00001 0.00011 2.72881 R12 2.53724 0.00002 -0.00002 0.00002 0.00000 2.53724 R13 2.03985 0.00000 0.00000 0.00002 0.00002 2.03987 R14 2.04667 0.00000 -0.00001 0.00001 -0.00001 2.04666 R15 2.04475 0.00000 0.00001 0.00000 0.00001 2.04476 R16 2.04288 0.00000 0.00000 0.00000 0.00001 2.04289 R17 2.04218 0.00000 0.00000 0.00001 0.00001 2.04219 R18 2.04069 0.00000 0.00000 0.00000 0.00001 2.04070 R19 3.21640 0.00003 0.00024 0.00003 0.00027 3.21667 R20 2.75107 0.00008 0.00008 0.00004 0.00013 2.75120 A1 1.92251 0.00001 0.00001 0.00004 0.00005 1.92256 A2 1.97251 0.00000 0.00001 -0.00006 -0.00005 1.97246 A3 1.81573 -0.00003 -0.00018 -0.00008 -0.00026 1.81547 A4 1.98945 -0.00001 -0.00017 0.00005 -0.00012 1.98933 A5 1.82925 0.00002 0.00025 -0.00001 0.00024 1.82949 A6 1.92082 0.00000 0.00010 0.00005 0.00015 1.92097 A7 1.96106 0.00000 -0.00004 0.00001 -0.00003 1.96103 A8 2.13990 -0.00001 0.00001 -0.00006 -0.00005 2.13985 A9 2.18217 0.00001 0.00002 0.00006 0.00008 2.18225 A10 1.96106 0.00000 0.00000 0.00000 0.00001 1.96106 A11 2.19189 0.00000 -0.00002 0.00001 -0.00001 2.19188 A12 2.13023 0.00000 0.00002 -0.00001 0.00000 2.13024 A13 1.89759 0.00002 0.00031 0.00011 0.00042 1.89800 A14 1.99542 0.00000 -0.00003 0.00002 -0.00001 1.99541 A15 1.89182 -0.00003 -0.00034 -0.00010 -0.00045 1.89137 A16 2.00232 -0.00001 -0.00021 0.00002 -0.00018 2.00214 A17 1.86389 0.00001 0.00007 -0.00001 0.00006 1.86395 A18 1.80322 0.00000 0.00018 -0.00006 0.00012 1.80334 A19 2.00663 0.00000 0.00004 0.00001 0.00005 2.00668 A20 2.07741 0.00000 -0.00005 -0.00001 -0.00006 2.07736 A21 2.19883 0.00000 0.00001 -0.00001 0.00000 2.19883 A22 2.02644 -0.00001 -0.00004 -0.00001 -0.00005 2.02638 A23 2.07126 0.00000 -0.00005 0.00002 -0.00003 2.07123 A24 2.18547 0.00001 0.00009 -0.00001 0.00008 2.18555 A25 2.15356 0.00000 0.00001 0.00000 0.00000 2.15356 A26 2.15655 0.00000 -0.00001 0.00000 -0.00002 2.15653 A27 1.97302 0.00000 0.00001 0.00001 0.00002 1.97303 A28 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A29 2.15737 0.00000 0.00001 0.00000 0.00001 2.15738 A30 1.97160 0.00000 0.00000 -0.00001 -0.00001 1.97159 A31 1.69167 0.00000 0.00004 0.00002 0.00006 1.69173 A32 1.86894 -0.00002 -0.00011 -0.00008 -0.00019 1.86875 A33 1.94213 0.00002 0.00003 0.00007 0.00010 1.94223 A34 2.03464 -0.00001 -0.00017 -0.00003 -0.00020 2.03444 D1 -0.87230 0.00001 -0.00041 -0.00006 -0.00047 -0.87277 D2 2.28039 0.00000 -0.00010 -0.00033 -0.00043 2.27996 D3 -3.12001 0.00001 -0.00019 -0.00011 -0.00031 -3.12031 D4 0.03268 0.00000 0.00011 -0.00038 -0.00027 0.03242 D5 1.08004 0.00002 -0.00021 -0.00009 -0.00030 1.07974 D6 -2.05046 0.00002 0.00010 -0.00036 -0.00026 -2.05072 D7 0.88543 -0.00001 0.00012 -0.00011 0.00000 0.88543 D8 -2.24983 -0.00001 0.00005 -0.00004 0.00001 -2.24982 D9 3.12388 -0.00001 0.00000 -0.00012 -0.00012 3.12376 D10 -0.01138 0.00000 -0.00007 -0.00005 -0.00011 -0.01149 D11 -1.05813 0.00001 0.00020 -0.00004 0.00016 -1.05798 D12 2.08979 0.00001 0.00013 0.00003 0.00016 2.08996 D13 -1.08057 -0.00002 -0.00027 -0.00009 -0.00036 -1.08093 D14 0.92336 0.00000 -0.00025 -0.00003 -0.00028 0.92309 D15 0.93847 -0.00001 -0.00023 -0.00008 -0.00030 0.93816 D16 2.94240 0.00001 -0.00021 -0.00001 -0.00023 2.94217 D17 3.08463 0.00000 -0.00023 0.00000 -0.00022 3.08441 D18 -1.19462 0.00001 -0.00021 0.00006 -0.00014 -1.19476 D19 -0.00326 0.00000 0.00065 0.00021 0.00086 -0.00240 D20 3.14090 0.00000 0.00133 0.00007 0.00140 -3.14089 D21 3.12691 0.00001 0.00034 0.00048 0.00082 3.12773 D22 -0.01211 0.00000 0.00102 0.00034 0.00136 -0.01075 D23 3.11974 0.00001 0.00017 0.00000 0.00017 3.11991 D24 -0.00283 0.00001 -0.00015 0.00033 0.00018 -0.00265 D25 -0.00932 0.00000 0.00051 -0.00030 0.00021 -0.00911 D26 -3.13188 0.00000 0.00019 0.00003 0.00022 -3.13166 D27 0.88089 -0.00001 -0.00063 -0.00020 -0.00083 0.88006 D28 -3.13971 -0.00001 -0.00067 -0.00006 -0.00073 -3.14044 D29 -1.13905 -0.00003 -0.00069 -0.00020 -0.00088 -1.13994 D30 -2.26317 -0.00001 -0.00128 -0.00007 -0.00135 -2.26452 D31 -0.00058 0.00000 -0.00132 0.00007 -0.00125 -0.00183 D32 2.00008 -0.00002 -0.00134 -0.00006 -0.00140 1.99867 D33 0.00191 0.00000 -0.00030 0.00008 -0.00022 0.00169 D34 3.12997 0.00001 -0.00016 0.00024 0.00007 3.13004 D35 -3.13688 0.00000 0.00044 -0.00007 0.00037 -3.13651 D36 -0.00882 0.00000 0.00058 0.00008 0.00066 -0.00816 D37 -0.92867 0.00001 0.00034 0.00004 0.00038 -0.92829 D38 2.23822 0.00001 0.00026 0.00022 0.00047 2.23869 D39 3.09574 0.00000 0.00028 -0.00010 0.00018 3.09593 D40 -0.02056 0.00000 0.00020 0.00008 0.00028 -0.02028 D41 1.10923 0.00000 0.00013 -0.00003 0.00010 1.10932 D42 -2.00707 -0.00001 0.00005 0.00015 0.00019 -2.00688 D43 0.99931 0.00002 0.00006 -0.00003 0.00003 0.99934 D44 -1.04241 0.00000 -0.00016 -0.00010 -0.00026 -1.04267 D45 3.12267 0.00000 -0.00005 -0.00009 -0.00014 3.12253 D46 0.03637 -0.00001 -0.00015 0.00009 -0.00006 0.03631 D47 -3.11203 -0.00001 -0.00008 0.00002 -0.00007 -3.11210 D48 -3.13256 0.00000 -0.00007 -0.00010 -0.00017 -3.13272 D49 0.00223 0.00000 0.00001 -0.00018 -0.00017 0.00206 D50 0.06167 0.00000 0.00024 0.00011 0.00036 0.06203 D51 -1.88259 0.00002 0.00034 0.00017 0.00051 -1.88207 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002783 0.001800 NO RMS Displacement 0.000774 0.001200 YES Predicted change in Energy=-7.372817D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.965486 0.772883 -0.008057 2 6 0 -1.737497 0.098729 -0.571363 3 6 0 -1.108092 0.889155 -1.658748 4 6 0 -1.859136 2.187737 -1.942379 5 6 0 -2.075895 2.920253 -0.634688 6 6 0 -2.661802 2.194637 0.331178 7 1 0 -3.430367 0.204047 0.816702 8 1 0 -1.416966 2.803732 -2.750831 9 1 0 -1.781050 3.955926 -0.559424 10 1 0 -2.917723 2.559413 1.318313 11 6 0 -0.015083 0.540953 -2.338338 12 6 0 -1.298875 -1.082682 -0.129865 13 1 0 0.531086 -0.375665 -2.158568 14 1 0 0.410184 1.138114 -3.132828 15 1 0 -0.433302 -1.586005 -0.536459 16 1 0 -1.780505 -1.642712 0.657895 17 16 0 -4.143095 0.868315 -1.469302 18 8 0 -3.167017 1.854183 -2.455600 19 8 0 -4.257262 -0.476684 -2.014744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509885 0.000000 3 C 2.487611 1.484362 0.000000 4 C 2.639587 2.501687 1.526705 0.000000 5 C 2.407329 2.842450 2.471983 1.514470 0.000000 6 C 1.492879 2.462062 2.842200 2.411096 1.342648 7 H 1.104499 2.191717 3.462684 3.743837 3.364357 8 H 3.747675 3.488533 2.225681 1.108404 2.219421 9 H 3.440734 3.857461 3.326630 2.246142 1.079452 10 H 2.225585 3.319454 3.863602 3.448313 2.157103 11 C 3.766812 2.506885 1.333325 2.503839 3.579167 12 C 2.497108 1.335305 2.502402 3.780838 4.108782 13 H 4.262613 2.809046 2.129905 3.511542 4.470082 14 H 4.614405 3.500566 2.130741 2.769241 3.949343 15 H 3.500787 2.130838 2.800230 4.272088 4.797303 16 H 2.771781 2.132027 3.497044 4.630329 4.751702 17 S 1.879124 2.680570 3.040981 2.679766 3.029909 18 O 2.683335 2.945419 2.409445 1.444024 2.375452 19 O 2.693863 2.960349 3.451017 3.585440 4.266392 6 7 8 9 10 6 C 0.000000 7 H 2.188349 0.000000 8 H 3.379260 4.851745 0.000000 9 H 2.161257 4.323258 2.502474 0.000000 10 H 1.083048 2.462147 4.343950 2.601570 0.000000 11 C 4.106836 4.661753 2.693621 4.236179 5.086314 12 C 3.579239 2.663629 4.689095 5.079821 4.240607 13 H 4.795813 4.988127 3.775480 5.163905 5.709437 14 H 4.748966 5.587585 2.501736 4.400452 5.736525 15 H 4.473506 3.744026 5.014063 5.703503 5.176584 16 H 3.950781 2.481489 5.614484 5.729451 4.403098 17 S 2.682366 2.484963 3.580494 3.992552 3.483123 18 O 2.852592 3.674269 2.012830 3.151779 3.847326 19 O 3.896768 3.027249 4.401162 5.281819 4.703352 11 12 13 14 15 11 C 0.000000 12 C 3.026823 0.000000 13 H 1.082038 2.822103 0.000000 14 H 1.081050 4.107384 1.804253 0.000000 15 H 2.818798 1.080679 2.241920 3.856608 0.000000 16 H 4.106399 1.079892 3.857632 5.186684 1.801291 17 S 4.231178 3.700009 4.885749 4.855149 4.544936 18 O 3.416579 4.186188 4.328558 3.710494 4.794913 19 O 4.374514 3.559783 4.791572 5.063866 4.247186 16 17 18 19 16 H 0.000000 17 S 4.051179 0.000000 18 O 4.883087 1.702189 0.000000 19 O 3.825826 1.455872 2.610733 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.458297 0.401430 1.164211 2 6 0 -0.851959 0.822207 0.542980 3 6 0 -1.376085 -0.189022 -0.408880 4 6 0 -0.459720 -1.404293 -0.528134 5 6 0 -0.139615 -1.910895 0.862732 6 6 0 0.349392 -0.986058 1.704309 7 1 0 0.847544 1.136668 1.890729 8 1 0 -0.820061 -2.180528 -1.232529 9 1 0 -0.292875 -2.955437 1.087808 10 1 0 0.657329 -1.171669 2.725933 11 6 0 -2.509636 -0.086667 -1.103388 12 6 0 -1.442159 1.985797 0.827168 13 1 0 -3.172469 0.766163 -1.039054 14 1 0 -2.855667 -0.840235 -1.796979 15 1 0 -2.369535 2.308656 0.375944 16 1 0 -1.035344 2.709401 1.517867 17 16 0 1.629880 0.257548 -0.297910 18 8 0 0.788905 -0.976903 -1.114206 19 8 0 1.560083 1.515805 -1.026937 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572620 1.1201247 0.9691569 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 352.8268299404 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000193 -0.000128 -0.000361 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588812626E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9991 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 0.000001864 0.000008605 0.000015802 2 6 0.000008716 -0.000005714 -0.000013545 3 6 0.000002478 -0.000003382 0.000001035 4 6 0.000015769 0.000003755 0.000016748 5 6 -0.000001571 -0.000006363 -0.000008038 6 6 -0.000003618 -0.000006931 0.000001635 7 1 0.000002390 0.000000557 0.000000811 8 1 0.000000794 0.000001377 -0.000002751 9 1 -0.000000978 0.000003431 0.000001088 10 1 0.000000854 0.000000521 -0.000000481 11 6 0.000002590 0.000000408 0.000005079 12 6 -0.000003906 0.000002389 -0.000001048 13 1 -0.000003267 -0.000001193 -0.000002020 14 1 -0.000000910 -0.000000004 -0.000000062 15 1 0.000000723 0.000000677 0.000000261 16 1 0.000001503 0.000001308 0.000001398 17 16 -0.000001272 0.000027946 -0.000014328 18 8 -0.000019377 -0.000001638 0.000000477 19 8 -0.000002782 -0.000025749 -0.000002064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027946 RMS 0.000007841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024780 RMS 0.000003960 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.00D-07 DEPred=-7.37D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 4.06D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00239 0.01197 0.01228 0.01322 0.01762 Eigenvalues --- 0.01898 0.02055 0.02898 0.02955 0.02995 Eigenvalues --- 0.03855 0.04960 0.05279 0.05323 0.07017 Eigenvalues --- 0.07157 0.08247 0.09999 0.11240 0.11811 Eigenvalues --- 0.13322 0.15990 0.15997 0.16000 0.16000 Eigenvalues --- 0.16007 0.16016 0.17899 0.20685 0.22399 Eigenvalues --- 0.24955 0.25056 0.28109 0.28695 0.29816 Eigenvalues --- 0.31376 0.31939 0.32793 0.33195 0.33905 Eigenvalues --- 0.35619 0.35752 0.35872 0.35909 0.35994 Eigenvalues --- 0.36060 0.37630 0.51680 0.58426 0.59208 Eigenvalues --- 0.91273 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.11874610D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09803 -0.09051 -0.03510 0.03147 -0.00389 Iteration 1 RMS(Cart)= 0.00008239 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85327 0.00001 0.00001 0.00003 0.00003 2.85330 R2 2.82113 -0.00001 -0.00001 -0.00002 -0.00003 2.82111 R3 2.08720 0.00000 0.00001 0.00000 0.00000 2.08720 R4 3.55103 0.00001 0.00001 0.00004 0.00005 3.55108 R5 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80501 R6 2.52336 0.00000 0.00000 -0.00001 -0.00001 2.52335 R7 2.88505 0.00000 0.00000 0.00001 0.00000 2.88506 R8 2.51962 0.00000 0.00000 -0.00001 0.00000 2.51962 R9 2.86193 -0.00001 -0.00002 -0.00001 -0.00002 2.86191 R10 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R11 2.72881 0.00002 0.00002 0.00004 0.00006 2.72887 R12 2.53724 0.00000 0.00000 0.00000 0.00000 2.53724 R13 2.03987 0.00000 0.00000 0.00001 0.00001 2.03988 R14 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R15 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R16 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R17 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R18 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R19 3.21667 -0.00001 0.00002 -0.00002 0.00000 3.21667 R20 2.75120 0.00002 0.00002 0.00002 0.00004 2.75124 A1 1.92256 0.00000 0.00003 0.00000 0.00003 1.92259 A2 1.97246 0.00000 -0.00001 -0.00001 -0.00001 1.97245 A3 1.81547 0.00000 -0.00005 0.00001 -0.00004 1.81543 A4 1.98933 0.00000 -0.00002 0.00000 -0.00001 1.98931 A5 1.82949 0.00000 0.00002 -0.00001 0.00001 1.82950 A6 1.92097 0.00000 0.00003 0.00000 0.00003 1.92100 A7 1.96103 0.00000 0.00000 0.00001 0.00001 1.96103 A8 2.13985 0.00000 -0.00001 -0.00001 -0.00001 2.13984 A9 2.18225 0.00000 0.00001 0.00000 0.00001 2.18226 A10 1.96106 0.00000 0.00000 0.00000 -0.00001 1.96106 A11 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A12 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A13 1.89800 0.00000 0.00003 0.00002 0.00005 1.89806 A14 1.99541 0.00000 0.00000 0.00000 0.00000 1.99541 A15 1.89137 0.00000 -0.00004 0.00000 -0.00003 1.89134 A16 2.00214 0.00000 -0.00002 0.00001 -0.00001 2.00213 A17 1.86395 0.00000 0.00001 -0.00003 -0.00002 1.86394 A18 1.80334 0.00000 0.00001 -0.00001 0.00000 1.80334 A19 2.00668 0.00000 0.00001 0.00001 0.00001 2.00669 A20 2.07736 0.00000 -0.00001 0.00001 0.00000 2.07736 A21 2.19883 0.00000 0.00000 -0.00002 -0.00001 2.19882 A22 2.02638 0.00000 0.00000 0.00000 -0.00001 2.02638 A23 2.07123 0.00000 0.00000 0.00001 0.00001 2.07123 A24 2.18555 0.00000 0.00001 -0.00001 0.00000 2.18555 A25 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A26 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A27 1.97303 0.00000 0.00000 0.00001 0.00001 1.97304 A28 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A29 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A30 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A31 1.69173 0.00000 0.00000 -0.00001 0.00000 1.69172 A32 1.86875 -0.00001 -0.00003 -0.00004 -0.00007 1.86868 A33 1.94223 0.00001 0.00003 0.00004 0.00007 1.94230 A34 2.03444 0.00000 -0.00001 0.00000 -0.00001 2.03443 D1 -0.87277 0.00000 0.00003 -0.00002 0.00001 -0.87276 D2 2.27996 0.00000 0.00006 -0.00012 -0.00006 2.27990 D3 -3.12031 0.00000 0.00004 -0.00002 0.00002 -3.12029 D4 0.03242 0.00000 0.00006 -0.00011 -0.00005 0.03237 D5 1.07974 0.00000 0.00004 -0.00002 0.00002 1.07976 D6 -2.05072 0.00000 0.00007 -0.00012 -0.00005 -2.05077 D7 0.88543 0.00000 -0.00002 0.00001 -0.00001 0.88542 D8 -2.24982 0.00000 -0.00002 0.00000 -0.00003 -2.24985 D9 3.12376 0.00000 -0.00002 0.00000 -0.00002 3.12374 D10 -0.01149 0.00000 -0.00002 -0.00001 -0.00003 -0.01152 D11 -1.05798 0.00000 0.00002 0.00000 0.00002 -1.05796 D12 2.08996 0.00000 0.00001 -0.00001 0.00001 2.08996 D13 -1.08093 0.00000 -0.00004 0.00001 -0.00003 -1.08096 D14 0.92309 0.00000 -0.00001 0.00004 0.00003 0.92312 D15 0.93816 0.00000 -0.00002 0.00001 -0.00001 0.93815 D16 2.94217 0.00000 0.00001 0.00004 0.00005 2.94222 D17 3.08441 0.00000 -0.00001 0.00001 -0.00001 3.08440 D18 -1.19476 0.00000 0.00002 0.00004 0.00005 -1.19471 D19 -0.00240 0.00000 -0.00001 0.00003 0.00002 -0.00238 D20 -3.14089 0.00000 0.00002 0.00008 0.00011 -3.14078 D21 3.12773 0.00000 -0.00004 0.00013 0.00009 3.12782 D22 -0.01075 0.00000 -0.00001 0.00019 0.00018 -0.01057 D23 3.11991 0.00000 -0.00003 0.00010 0.00008 3.11999 D24 -0.00265 0.00000 0.00002 -0.00004 -0.00002 -0.00267 D25 -0.00911 0.00000 0.00001 -0.00001 0.00000 -0.00911 D26 -3.13166 0.00000 0.00005 -0.00015 -0.00010 -3.13176 D27 0.88006 0.00000 -0.00002 -0.00004 -0.00006 0.88000 D28 -3.14044 0.00000 -0.00002 -0.00001 -0.00002 -3.14046 D29 -1.13994 0.00000 -0.00003 -0.00002 -0.00005 -1.13999 D30 -2.26452 0.00000 -0.00005 -0.00009 -0.00014 -2.26466 D31 -0.00183 0.00000 -0.00005 -0.00006 -0.00010 -0.00194 D32 1.99867 0.00000 -0.00006 -0.00007 -0.00013 1.99854 D33 0.00169 0.00000 0.00001 0.00006 0.00007 0.00176 D34 3.13004 0.00000 -0.00001 -0.00002 -0.00004 3.13000 D35 -3.13651 0.00000 0.00005 0.00012 0.00017 -3.13634 D36 -0.00816 0.00000 0.00002 0.00003 0.00005 -0.00810 D37 -0.92829 0.00000 0.00003 0.00003 0.00006 -0.92823 D38 2.23869 0.00000 0.00005 0.00003 0.00008 2.23877 D39 3.09593 0.00000 0.00002 0.00000 0.00002 3.09595 D40 -0.02028 0.00000 0.00003 0.00000 0.00004 -0.02024 D41 1.10932 0.00000 0.00001 0.00003 0.00004 1.10936 D42 -2.00688 0.00000 0.00003 0.00003 0.00006 -2.00682 D43 0.99934 0.00000 0.00002 0.00000 0.00001 0.99936 D44 -1.04267 0.00000 -0.00001 -0.00002 -0.00002 -1.04269 D45 3.12253 0.00000 0.00000 -0.00001 -0.00001 3.12252 D46 0.03631 0.00000 -0.00002 -0.00002 -0.00004 0.03627 D47 -3.11210 0.00000 -0.00001 -0.00001 -0.00002 -3.11212 D48 -3.13272 0.00000 -0.00003 -0.00002 -0.00005 -3.13278 D49 0.00206 0.00000 -0.00002 -0.00001 -0.00004 0.00202 D50 0.06203 0.00000 0.00001 0.00001 0.00002 0.06205 D51 -1.88207 0.00001 0.00003 0.00005 0.00008 -1.88200 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000322 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-4.137182D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5099 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4929 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1045 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8791 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4844 -DE/DX = 0.0 ! ! R6 R(2,12) 1.3353 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5267 -DE/DX = 0.0 ! ! R8 R(3,11) 1.3333 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5145 -DE/DX = 0.0 ! ! R10 R(4,8) 1.1084 -DE/DX = 0.0 ! ! R11 R(4,18) 1.444 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3426 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0795 -DE/DX = 0.0 ! ! R14 R(6,10) 1.083 -DE/DX = 0.0 ! ! R15 R(11,13) 1.082 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0811 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0807 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0799 -DE/DX = 0.0 ! ! R19 R(17,18) 1.7022 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4559 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.1547 -DE/DX = 0.0 ! ! A2 A(2,1,7) 113.0138 -DE/DX = 0.0 ! ! A3 A(2,1,17) 104.0188 -DE/DX = 0.0 ! ! A4 A(6,1,7) 113.9799 -DE/DX = 0.0 ! ! A5 A(6,1,17) 104.8221 -DE/DX = 0.0 ! ! A6 A(7,1,17) 110.0632 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.3586 -DE/DX = 0.0 ! ! A8 A(1,2,12) 122.6044 -DE/DX = 0.0 ! ! A9 A(3,2,12) 125.0336 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3607 -DE/DX = 0.0 ! ! A11 A(2,3,11) 125.5855 -DE/DX = 0.0 ! ! A12 A(4,3,11) 122.0535 -DE/DX = 0.0 ! ! A13 A(3,4,5) 108.7476 -DE/DX = 0.0 ! ! A14 A(3,4,8) 114.3285 -DE/DX = 0.0 ! ! A15 A(3,4,18) 108.3675 -DE/DX = 0.0 ! ! A16 A(5,4,8) 114.714 -DE/DX = 0.0 ! ! A17 A(5,4,18) 106.7967 -DE/DX = 0.0 ! ! A18 A(8,4,18) 103.3239 -DE/DX = 0.0 ! ! A19 A(4,5,6) 114.9744 -DE/DX = 0.0 ! ! A20 A(4,5,9) 119.0238 -DE/DX = 0.0 ! ! A21 A(6,5,9) 125.9837 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.1033 -DE/DX = 0.0 ! ! A23 A(1,6,10) 118.6726 -DE/DX = 0.0 ! ! A24 A(5,6,10) 125.2231 -DE/DX = 0.0 ! ! A25 A(3,11,13) 123.3897 -DE/DX = 0.0 ! ! A26 A(3,11,14) 123.5601 -DE/DX = 0.0 ! ! A27 A(13,11,14) 113.0464 -DE/DX = 0.0 ! ! A28 A(2,12,15) 123.4198 -DE/DX = 0.0 ! ! A29 A(2,12,16) 123.6087 -DE/DX = 0.0 ! ! A30 A(15,12,16) 112.9636 -DE/DX = 0.0 ! ! A31 A(1,17,18) 96.9288 -DE/DX = 0.0 ! ! A32 A(1,17,19) 107.0713 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.2816 -DE/DX = 0.0 ! ! A34 A(4,18,17) 116.5649 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -50.0059 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 130.6321 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.7808 -DE/DX = 0.0 ! ! D4 D(7,1,2,12) 1.8573 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 61.8645 -DE/DX = 0.0 ! ! D6 D(17,1,2,12) -117.4974 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 50.7314 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -128.9054 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 178.9784 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) -0.6584 -DE/DX = 0.0 ! ! D11 D(17,1,6,5) -60.6176 -DE/DX = 0.0 ! ! D12 D(17,1,6,10) 119.7456 -DE/DX = 0.0 ! ! D13 D(2,1,17,18) -61.9326 -DE/DX = 0.0 ! ! D14 D(2,1,17,19) 52.8889 -DE/DX = 0.0 ! ! D15 D(6,1,17,18) 53.7527 -DE/DX = 0.0 ! ! D16 D(6,1,17,19) 168.5742 -DE/DX = 0.0 ! ! D17 D(7,1,17,18) 176.7235 -DE/DX = 0.0 ! ! D18 D(7,1,17,19) -68.455 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -0.1378 -DE/DX = 0.0 ! ! D20 D(1,2,3,11) -179.9597 -DE/DX = 0.0 ! ! D21 D(12,2,3,4) 179.2058 -DE/DX = 0.0 ! ! D22 D(12,2,3,11) -0.6161 -DE/DX = 0.0 ! ! D23 D(1,2,12,15) 178.7576 -DE/DX = 0.0 ! ! D24 D(1,2,12,16) -0.1517 -DE/DX = 0.0 ! ! D25 D(3,2,12,15) -0.5217 -DE/DX = 0.0 ! ! D26 D(3,2,12,16) -179.431 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) 50.4235 -DE/DX = 0.0 ! ! D28 D(2,3,4,8) -179.9341 -DE/DX = 0.0 ! ! D29 D(2,3,4,18) -65.3136 -DE/DX = 0.0 ! ! D30 D(11,3,4,5) -129.7474 -DE/DX = 0.0 ! ! D31 D(11,3,4,8) -0.105 -DE/DX = 0.0 ! ! D32 D(11,3,4,18) 114.5155 -DE/DX = 0.0 ! ! D33 D(2,3,11,13) 0.097 -DE/DX = 0.0 ! ! D34 D(2,3,11,14) 179.3383 -DE/DX = 0.0 ! ! D35 D(4,3,11,13) -179.7087 -DE/DX = 0.0 ! ! D36 D(4,3,11,14) -0.4674 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) -53.1872 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) 128.2675 -DE/DX = 0.0 ! ! D39 D(8,4,5,6) 177.3835 -DE/DX = 0.0 ! ! D40 D(8,4,5,9) -1.1618 -DE/DX = 0.0 ! ! D41 D(18,4,5,6) 63.5596 -DE/DX = 0.0 ! ! D42 D(18,4,5,9) -114.9856 -DE/DX = 0.0 ! ! D43 D(3,4,18,17) 57.258 -DE/DX = 0.0 ! ! D44 D(5,4,18,17) -59.7406 -DE/DX = 0.0 ! ! D45 D(8,4,18,17) 178.9076 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) 2.0802 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) -178.3099 -DE/DX = 0.0 ! ! D48 D(9,5,6,1) -179.4918 -DE/DX = 0.0 ! ! D49 D(9,5,6,10) 0.118 -DE/DX = 0.0 ! ! D50 D(1,17,18,4) 3.554 -DE/DX = 0.0 ! ! D51 D(19,17,18,4) -107.8349 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.965486 0.772883 -0.008057 2 6 0 -1.737497 0.098729 -0.571363 3 6 0 -1.108092 0.889155 -1.658748 4 6 0 -1.859136 2.187737 -1.942379 5 6 0 -2.075895 2.920253 -0.634688 6 6 0 -2.661802 2.194637 0.331178 7 1 0 -3.430367 0.204047 0.816702 8 1 0 -1.416966 2.803732 -2.750831 9 1 0 -1.781050 3.955926 -0.559424 10 1 0 -2.917723 2.559413 1.318313 11 6 0 -0.015083 0.540953 -2.338338 12 6 0 -1.298875 -1.082682 -0.129865 13 1 0 0.531086 -0.375665 -2.158568 14 1 0 0.410184 1.138114 -3.132828 15 1 0 -0.433302 -1.586005 -0.536459 16 1 0 -1.780505 -1.642712 0.657895 17 16 0 -4.143095 0.868315 -1.469302 18 8 0 -3.167017 1.854183 -2.455600 19 8 0 -4.257262 -0.476684 -2.014744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509885 0.000000 3 C 2.487611 1.484362 0.000000 4 C 2.639587 2.501687 1.526705 0.000000 5 C 2.407329 2.842450 2.471983 1.514470 0.000000 6 C 1.492879 2.462062 2.842200 2.411096 1.342648 7 H 1.104499 2.191717 3.462684 3.743837 3.364357 8 H 3.747675 3.488533 2.225681 1.108404 2.219421 9 H 3.440734 3.857461 3.326630 2.246142 1.079452 10 H 2.225585 3.319454 3.863602 3.448313 2.157103 11 C 3.766812 2.506885 1.333325 2.503839 3.579167 12 C 2.497108 1.335305 2.502402 3.780838 4.108782 13 H 4.262613 2.809046 2.129905 3.511542 4.470082 14 H 4.614405 3.500566 2.130741 2.769241 3.949343 15 H 3.500787 2.130838 2.800230 4.272088 4.797303 16 H 2.771781 2.132027 3.497044 4.630329 4.751702 17 S 1.879124 2.680570 3.040981 2.679766 3.029909 18 O 2.683335 2.945419 2.409445 1.444024 2.375452 19 O 2.693863 2.960349 3.451017 3.585440 4.266392 6 7 8 9 10 6 C 0.000000 7 H 2.188349 0.000000 8 H 3.379260 4.851745 0.000000 9 H 2.161257 4.323258 2.502474 0.000000 10 H 1.083048 2.462147 4.343950 2.601570 0.000000 11 C 4.106836 4.661753 2.693621 4.236179 5.086314 12 C 3.579239 2.663629 4.689095 5.079821 4.240607 13 H 4.795813 4.988127 3.775480 5.163905 5.709437 14 H 4.748966 5.587585 2.501736 4.400452 5.736525 15 H 4.473506 3.744026 5.014063 5.703503 5.176584 16 H 3.950781 2.481489 5.614484 5.729451 4.403098 17 S 2.682366 2.484963 3.580494 3.992552 3.483123 18 O 2.852592 3.674269 2.012830 3.151779 3.847326 19 O 3.896768 3.027249 4.401162 5.281819 4.703352 11 12 13 14 15 11 C 0.000000 12 C 3.026823 0.000000 13 H 1.082038 2.822103 0.000000 14 H 1.081050 4.107384 1.804253 0.000000 15 H 2.818798 1.080679 2.241920 3.856608 0.000000 16 H 4.106399 1.079892 3.857632 5.186684 1.801291 17 S 4.231178 3.700009 4.885749 4.855149 4.544936 18 O 3.416579 4.186188 4.328558 3.710494 4.794913 19 O 4.374514 3.559783 4.791572 5.063866 4.247186 16 17 18 19 16 H 0.000000 17 S 4.051179 0.000000 18 O 4.883087 1.702189 0.000000 19 O 3.825826 1.455872 2.610733 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.458297 0.401430 1.164211 2 6 0 -0.851959 0.822207 0.542980 3 6 0 -1.376085 -0.189022 -0.408880 4 6 0 -0.459720 -1.404293 -0.528134 5 6 0 -0.139615 -1.910895 0.862732 6 6 0 0.349392 -0.986058 1.704309 7 1 0 0.847544 1.136668 1.890729 8 1 0 -0.820061 -2.180528 -1.232529 9 1 0 -0.292875 -2.955437 1.087808 10 1 0 0.657329 -1.171669 2.725933 11 6 0 -2.509636 -0.086667 -1.103388 12 6 0 -1.442159 1.985797 0.827168 13 1 0 -3.172469 0.766163 -1.039054 14 1 0 -2.855667 -0.840235 -1.796979 15 1 0 -2.369535 2.308656 0.375944 16 1 0 -1.035344 2.709401 1.517867 17 16 0 1.629880 0.257548 -0.297910 18 8 0 0.788905 -0.976903 -1.114206 19 8 0 1.560083 1.515805 -1.026937 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572620 1.1201247 0.9691569 ********************************************************************** 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 -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 1 1 C 1S 0.28082 -0.14229 -0.20777 0.26618 0.19891 2 1PX -0.00425 0.07518 0.09087 0.02396 -0.04847 3 1PY -0.04009 0.08369 -0.03692 -0.11084 0.09286 4 1PZ -0.09240 -0.01360 -0.00232 0.05632 -0.02590 5 2 C 1S 0.20695 -0.17610 -0.39832 -0.10755 0.30629 6 1PX 0.06396 0.00081 0.04195 0.13481 0.01802 7 1PY -0.05382 0.06570 -0.04449 -0.02530 0.15539 8 1PZ -0.01203 0.01200 -0.01096 0.10157 0.08497 9 3 C 1S 0.17631 -0.24560 -0.24603 -0.37354 -0.20961 10 1PX 0.07431 -0.05256 0.06637 0.10896 0.06549 11 1PY -0.00753 0.03896 -0.10346 -0.02039 0.14310 12 1PZ 0.03171 -0.02204 -0.04881 0.09203 0.09309 13 4 C 1S 0.22334 -0.33412 0.13900 -0.14190 -0.26723 14 1PX 0.06395 -0.04650 0.18652 0.03324 0.13120 15 1PY 0.07644 -0.04939 -0.00388 -0.08531 0.04350 16 1PZ 0.03634 -0.04560 -0.08132 0.13516 -0.07863 17 5 C 1S 0.17475 -0.27807 0.00475 0.27672 -0.30049 18 1PX 0.01779 -0.01212 0.01511 0.06695 0.02349 19 1PY 0.08756 -0.09800 -0.02366 0.08488 -0.02184 20 1PZ -0.02624 0.03715 -0.06067 0.12407 0.02406 21 6 C 1S 0.19192 -0.24201 -0.09656 0.42529 -0.11820 22 1PX -0.01441 0.03865 0.01887 -0.01313 0.04371 23 1PY 0.03310 0.01106 -0.05247 -0.00770 0.12819 24 1PZ -0.08722 0.08995 0.00067 -0.06072 0.04413 25 7 H 1S 0.08800 -0.03200 -0.09530 0.10510 0.10477 26 8 H 1S 0.05773 -0.11222 0.05485 -0.08316 -0.13199 27 9 H 1S 0.04184 -0.08236 0.00579 0.09551 -0.12748 28 10 H 1S 0.04958 -0.06935 -0.03832 0.16653 -0.03881 29 11 C 1S 0.04772 -0.10519 -0.19752 -0.38442 -0.23520 30 1PX 0.03650 -0.05631 -0.05601 -0.10653 -0.06223 31 1PY -0.00325 0.01252 -0.02149 0.00548 0.05227 32 1PZ 0.01942 -0.03231 -0.05836 -0.06054 -0.01990 33 12 C 1S 0.06487 -0.06307 -0.30866 -0.12960 0.35011 34 1PX 0.02933 -0.01294 -0.04949 0.01612 0.06917 35 1PY -0.04176 0.04183 0.11167 0.04107 -0.07964 36 1PZ -0.00969 0.00960 0.02883 0.04084 -0.00372 37 13 H 1S 0.01416 -0.03212 -0.08922 -0.14878 -0.06591 38 14 H 1S 0.01492 -0.03801 -0.05855 -0.14598 -0.11136 39 15 H 1S 0.01768 -0.02296 -0.11709 -0.07413 0.11962 40 16 H 1S 0.02277 -0.01771 -0.11012 -0.03094 0.14826 41 17 S 1S 0.52371 0.27512 0.06826 0.03646 0.07434 42 1PX -0.16420 0.03688 -0.04444 -0.00563 -0.08425 43 1PY 0.11635 0.25315 -0.13537 0.00438 -0.14246 44 1PZ -0.07557 -0.14136 -0.08504 0.10359 0.03362 45 1D 0 -0.00733 -0.00598 -0.00680 0.00882 0.00350 46 1D+1 -0.00534 0.00455 0.01422 -0.01370 0.00088 47 1D-1 -0.03232 -0.04494 0.01441 -0.00069 0.03590 48 1D+2 -0.03508 -0.04620 -0.00451 0.00586 0.01433 49 1D-2 0.01166 -0.00740 0.01861 -0.00313 0.01021 50 18 O 1S 0.30074 -0.21566 0.60746 -0.25991 0.34533 51 1PX -0.03878 0.12743 -0.06894 0.07623 0.07508 52 1PY 0.09014 0.06123 0.01322 -0.00361 0.07356 53 1PZ 0.11816 -0.08207 0.09937 -0.00177 0.02979 54 19 O 1S 0.39643 0.50345 -0.06001 -0.05327 -0.24208 55 1PX -0.01756 0.01562 -0.00394 -0.00010 -0.02210 56 1PY -0.20285 -0.19110 -0.00582 0.01457 0.03561 57 1PZ 0.11913 0.11184 -0.02588 0.01017 -0.02477 6 7 8 9 10 O O O O O Eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 1 1 C 1S -0.25428 -0.25342 -0.25984 0.11397 0.14314 2 1PX -0.09732 0.02550 -0.00985 0.20744 -0.15375 3 1PY 0.07351 -0.09297 -0.00730 0.09505 0.20629 4 1PZ -0.00908 0.07609 -0.23582 -0.02913 -0.08231 5 2 C 1S 0.13919 -0.08711 0.10099 -0.23438 0.21438 6 1PX -0.10242 -0.17584 -0.08186 0.05817 0.15819 7 1PY 0.16715 0.16060 -0.08138 0.21383 -0.01250 8 1PZ 0.03944 0.00584 -0.14274 0.11807 0.08647 9 3 C 1S -0.13215 -0.09592 0.13885 -0.23077 -0.18988 10 1PX 0.15599 -0.21682 0.08148 -0.10670 -0.08205 11 1PY -0.04152 0.10680 0.06979 -0.15818 0.15107 12 1PZ 0.09465 -0.06607 0.12675 -0.15696 0.06393 13 4 C 1S 0.29069 -0.27970 -0.07801 0.18774 -0.12151 14 1PX 0.05508 0.08621 -0.09387 -0.02394 0.15169 15 1PY -0.10890 -0.05116 0.04006 -0.19324 -0.17700 16 1PZ 0.03281 0.04361 0.22748 0.01291 0.11047 17 5 C 1S 0.24500 0.25726 0.20443 0.09802 0.25374 18 1PX -0.04530 0.09330 -0.03761 -0.03840 -0.04307 19 1PY -0.05201 -0.00879 -0.04218 -0.10096 -0.18150 20 1PZ -0.10930 0.22487 -0.01648 -0.16444 -0.06086 21 6 C 1S -0.12150 0.29842 -0.19104 -0.15812 -0.23641 22 1PX -0.06777 -0.02324 -0.07391 0.05041 -0.09734 23 1PY -0.14748 -0.21897 -0.18203 0.02657 -0.05525 24 1PZ -0.03706 0.03168 -0.12968 -0.05556 -0.15012 25 7 H 1S -0.10485 -0.11196 -0.21339 0.12158 0.08072 26 8 H 1S 0.14408 -0.12941 -0.11486 0.16650 -0.05008 27 9 H 1S 0.13056 0.14162 0.11744 0.08662 0.22417 28 10 H 1S -0.06995 0.17004 -0.15523 -0.09671 -0.21095 29 11 C 1S -0.34280 0.26854 -0.15559 0.18062 0.19700 30 1PX -0.02576 -0.05545 0.06129 -0.11016 -0.19201 31 1PY 0.00345 0.04799 0.02965 -0.05131 0.06718 32 1PZ -0.01155 -0.00379 0.06919 -0.10093 -0.07653 33 12 C 1S 0.35754 0.25573 -0.04405 0.23131 -0.22785 34 1PX 0.01891 -0.05853 -0.02288 -0.01657 0.15203 35 1PY -0.02914 0.02647 -0.05056 0.15035 -0.18566 36 1PZ -0.00137 -0.01492 -0.05664 0.06245 -0.01134 37 13 H 1S -0.14250 0.16715 -0.07957 0.10323 0.18456 38 14 H 1S -0.14970 0.11611 -0.12185 0.16330 0.13556 39 15 H 1S 0.14679 0.15811 -0.00968 0.13271 -0.20947 40 16 H 1S 0.15743 0.11015 -0.06686 0.18572 -0.15582 41 17 S 1S -0.21770 -0.00711 0.33605 0.32351 -0.13906 42 1PX 0.08115 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28 10 H 1S 0.85033 29 11 C 1S 1.12114 30 1PX 1.03337 31 1PY 1.12303 32 1PZ 1.03425 33 12 C 1S 1.12038 34 1PX 1.10700 35 1PY 1.04192 36 1PZ 1.09081 37 13 H 1S 0.83930 38 14 H 1S 0.84308 39 15 H 1S 0.83723 40 16 H 1S 0.83919 41 17 S 1S 1.85370 42 1PX 1.03371 43 1PY 0.76810 44 1PZ 0.80303 45 1D 0 0.06488 46 1D+1 0.05177 47 1D-1 0.06994 48 1D+2 0.08304 49 1D-2 0.09435 50 18 O 1S 1.88038 51 1PX 1.42523 52 1PY 1.61762 53 1PZ 1.64917 54 19 O 1S 1.88300 55 1PX 1.73934 56 1PY 1.41170 57 1PZ 1.61867 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.414659 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.912294 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047123 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.843439 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.250173 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.095680 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839298 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843083 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837229 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839187 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822540 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572395 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.652713 Mulliken charges: 1 1 C -0.414659 2 C 0.087706 3 C -0.047123 4 C 0.156561 5 C -0.250173 6 C -0.095680 7 H 0.178923 8 H 0.148924 9 H 0.164195 10 H 0.149671 11 C -0.311786 12 C -0.360114 13 H 0.160702 14 H 0.156917 15 H 0.162771 16 H 0.160813 17 S 1.177460 18 O -0.572395 19 O -0.652713 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.235736 2 C 0.087706 3 C -0.047123 4 C 0.305485 5 C -0.085979 6 C 0.053991 11 C 0.005833 12 C -0.036530 17 S 1.177460 18 O -0.572395 19 O -0.652713 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268299404D+02 E-N=-6.337254992725D+02 KE=-3.453672792904D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173107 -0.998784 2 O -1.112681 -0.981538 3 O -1.038921 -0.956334 4 O -1.012031 -1.000994 5 O -0.983481 -0.946049 6 O -0.903099 -0.878572 7 O -0.865723 -0.847363 8 O -0.798881 -0.728238 9 O -0.781785 -0.749526 10 O -0.711296 -0.715793 11 O -0.645867 -0.621749 12 O -0.637447 -0.550991 13 O -0.613032 -0.595403 14 O -0.597680 -0.544829 15 O -0.556914 -0.514845 16 O -0.547794 -0.455884 17 O -0.527853 -0.491463 18 O -0.519111 -0.510227 19 O -0.504807 -0.471580 20 O -0.494273 -0.421069 21 O -0.472673 -0.400582 22 O -0.467099 -0.398325 23 O -0.452906 -0.421651 24 O -0.433330 -0.421725 25 O -0.409215 -0.345625 26 O -0.397229 -0.289686 27 O -0.387885 -0.366442 28 O -0.360097 -0.364149 29 O -0.321858 -0.278944 30 V -0.008851 -0.212854 31 V -0.001720 -0.250402 32 V 0.017882 -0.189957 33 V 0.034456 -0.194830 34 V 0.041621 -0.142667 35 V 0.063332 -0.236809 36 V 0.113750 -0.216519 37 V 0.116548 -0.147307 38 V 0.126973 -0.230015 39 V 0.135466 -0.201795 40 V 0.136040 -0.215748 41 V 0.148337 -0.241111 42 V 0.183329 -0.237986 43 V 0.188809 -0.256916 44 V 0.201559 -0.213126 45 V 0.202662 -0.185796 46 V 0.203841 -0.172921 47 V 0.204274 -0.195069 48 V 0.206949 -0.169116 49 V 0.209804 -0.164203 50 V 0.211839 -0.215105 51 V 0.213486 -0.223919 52 V 0.221164 -0.246241 53 V 0.223844 -0.241946 54 V 0.228171 -0.129181 55 V 0.232254 -0.122765 56 V 0.235158 -0.246402 57 V 0.267661 -0.036068 Total kinetic energy from orbitals=-3.453672792904D+01 1|1| IMPERIAL COLLEGE-CHWS-132|FOpt|RPM6|ZDO|C8H8O2S1|JHT114|08-Feb-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,-2.9654855493,0.7728832376,-0.00 80574337|C,-1.7374972503,0.0987287636,-0.5713627813|C,-1.1080923596,0. 8891547367,-1.6587476285|C,-1.8591363525,2.1877367563,-1.9423791011|C, -2.0758947826,2.9202527974,-0.6346877401|C,-2.6618019836,2.1946369114, 0.3311782874|H,-3.4303673721,0.2040474852,0.8167017748|H,-1.4169662468 ,2.8037316061,-2.7508313132|H,-1.7810502008,3.955925547,-0.5594236957| H,-2.9177232409,2.559413366,1.3183129168|C,-0.015083462,0.5409530034,- 2.3383375967|C,-1.2988749752,-1.0826818045,-0.1298654931|H,0.531085917 1,-0.3756651685,-2.1585683835|H,0.4101844848,1.1381143762,-3.132828267 6|H,-0.4333023333,-1.5860046813,-0.5364589588|H,-1.7805047017,-1.64271 16444,0.6578948614|S,-4.1430950137,0.8683145105,-1.4693015286|O,-3.167 0173669,1.8541825811,-2.4555996332|O,-4.2572618506,-0.4766840799,-2.01 47442852||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0323589|RMSD=6.682e -009|RMSF=7.841e-006|Dipole=0.4067359,0.7353019,1.2792541|PG=C01 [X(C8 H8O2S1)]||@ MOST BUREAUCRACIES FUNCTION LIKE A SEPTIC TANK. THE LARGE CHUNKS RISE TO THE TOP. Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 21:38:18 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_pdt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.9654855493,0.7728832376,-0.0080574337 C,0,-1.7374972503,0.0987287636,-0.5713627813 C,0,-1.1080923596,0.8891547367,-1.6587476285 C,0,-1.8591363525,2.1877367563,-1.9423791011 C,0,-2.0758947826,2.9202527974,-0.6346877401 C,0,-2.6618019836,2.1946369114,0.3311782874 H,0,-3.4303673721,0.2040474852,0.8167017748 H,0,-1.4169662468,2.8037316061,-2.7508313132 H,0,-1.7810502008,3.955925547,-0.5594236957 H,0,-2.9177232409,2.559413366,1.3183129168 C,0,-0.015083462,0.5409530034,-2.3383375967 C,0,-1.2988749752,-1.0826818045,-0.1298654931 H,0,0.5310859171,-0.3756651685,-2.1585683835 H,0,0.4101844848,1.1381143762,-3.1328282676 H,0,-0.4333023333,-1.5860046813,-0.5364589588 H,0,-1.7805047017,-1.6427116444,0.6578948614 S,0,-4.1430950137,0.8683145105,-1.4693015286 O,0,-3.1670173669,1.8541825811,-2.4555996332 O,0,-4.2572618506,-0.4766840799,-2.0147442852 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5099 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4929 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1045 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.8791 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4844 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.3353 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5267 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.3333 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5145 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.1084 calculate D2E/DX2 analytically ! ! R11 R(4,18) 1.444 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3426 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0795 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.083 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.082 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0811 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0807 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.0799 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.7022 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4559 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.1547 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 113.0138 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 104.0188 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 113.9799 calculate D2E/DX2 analytically ! ! A5 A(6,1,17) 104.8221 calculate D2E/DX2 analytically ! ! A6 A(7,1,17) 110.0632 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.3586 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 122.6044 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 125.0336 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.3607 calculate D2E/DX2 analytically ! ! A11 A(2,3,11) 125.5855 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 122.0535 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 108.7476 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 114.3285 calculate D2E/DX2 analytically ! ! A15 A(3,4,18) 108.3675 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 114.714 calculate D2E/DX2 analytically ! ! A17 A(5,4,18) 106.7967 calculate D2E/DX2 analytically ! ! A18 A(8,4,18) 103.3239 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 114.9744 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 119.0238 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 125.9837 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 116.1033 calculate D2E/DX2 analytically ! ! A23 A(1,6,10) 118.6726 calculate D2E/DX2 analytically ! ! A24 A(5,6,10) 125.2231 calculate D2E/DX2 analytically ! ! A25 A(3,11,13) 123.3897 calculate D2E/DX2 analytically ! ! A26 A(3,11,14) 123.5601 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 113.0464 calculate D2E/DX2 analytically ! ! A28 A(2,12,15) 123.4198 calculate D2E/DX2 analytically ! ! A29 A(2,12,16) 123.6087 calculate D2E/DX2 analytically ! ! A30 A(15,12,16) 112.9636 calculate D2E/DX2 analytically ! ! A31 A(1,17,18) 96.9288 calculate D2E/DX2 analytically ! ! A32 A(1,17,19) 107.0713 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.2816 calculate D2E/DX2 analytically ! ! A34 A(4,18,17) 116.5649 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -50.0059 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) 130.6321 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.7808 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,12) 1.8573 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) 61.8645 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,12) -117.4974 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 50.7314 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -128.9054 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 178.9784 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) -0.6584 calculate D2E/DX2 analytically ! ! D11 D(17,1,6,5) -60.6176 calculate D2E/DX2 analytically ! ! D12 D(17,1,6,10) 119.7456 calculate D2E/DX2 analytically ! ! D13 D(2,1,17,18) -61.9326 calculate D2E/DX2 analytically ! ! D14 D(2,1,17,19) 52.8889 calculate D2E/DX2 analytically ! ! D15 D(6,1,17,18) 53.7527 calculate D2E/DX2 analytically ! ! D16 D(6,1,17,19) 168.5742 calculate D2E/DX2 analytically ! ! D17 D(7,1,17,18) 176.7235 calculate D2E/DX2 analytically ! ! D18 D(7,1,17,19) -68.455 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -0.1378 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,11) -179.9597 calculate D2E/DX2 analytically ! ! D21 D(12,2,3,4) 179.2058 calculate D2E/DX2 analytically ! ! D22 D(12,2,3,11) -0.6161 calculate D2E/DX2 analytically ! ! D23 D(1,2,12,15) 178.7576 calculate D2E/DX2 analytically ! ! D24 D(1,2,12,16) -0.1517 calculate D2E/DX2 analytically ! ! D25 D(3,2,12,15) -0.5217 calculate D2E/DX2 analytically ! ! D26 D(3,2,12,16) -179.431 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,5) 50.4235 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,8) -179.9341 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,18) -65.3136 calculate D2E/DX2 analytically ! ! D30 D(11,3,4,5) -129.7474 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,8) -0.105 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,18) 114.5155 calculate D2E/DX2 analytically ! ! D33 D(2,3,11,13) 0.097 calculate D2E/DX2 analytically ! ! D34 D(2,3,11,14) 179.3383 calculate D2E/DX2 analytically ! ! D35 D(4,3,11,13) -179.7087 calculate D2E/DX2 analytically ! ! D36 D(4,3,11,14) -0.4674 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) -53.1872 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) 128.2675 calculate D2E/DX2 analytically ! ! D39 D(8,4,5,6) 177.3835 calculate D2E/DX2 analytically ! ! D40 D(8,4,5,9) -1.1618 calculate D2E/DX2 analytically ! ! D41 D(18,4,5,6) 63.5596 calculate D2E/DX2 analytically ! ! D42 D(18,4,5,9) -114.9856 calculate D2E/DX2 analytically ! ! D43 D(3,4,18,17) 57.258 calculate D2E/DX2 analytically ! ! D44 D(5,4,18,17) -59.7406 calculate D2E/DX2 analytically ! ! D45 D(8,4,18,17) 178.9076 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) 2.0802 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) -178.3099 calculate D2E/DX2 analytically ! ! D48 D(9,5,6,1) -179.4918 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,10) 0.118 calculate D2E/DX2 analytically ! ! D50 D(1,17,18,4) 3.554 calculate D2E/DX2 analytically ! ! D51 D(19,17,18,4) -107.8349 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.965486 0.772883 -0.008057 2 6 0 -1.737497 0.098729 -0.571363 3 6 0 -1.108092 0.889155 -1.658748 4 6 0 -1.859136 2.187737 -1.942379 5 6 0 -2.075895 2.920253 -0.634688 6 6 0 -2.661802 2.194637 0.331178 7 1 0 -3.430367 0.204047 0.816702 8 1 0 -1.416966 2.803732 -2.750831 9 1 0 -1.781050 3.955926 -0.559424 10 1 0 -2.917723 2.559413 1.318313 11 6 0 -0.015083 0.540953 -2.338338 12 6 0 -1.298875 -1.082682 -0.129865 13 1 0 0.531086 -0.375665 -2.158568 14 1 0 0.410184 1.138114 -3.132828 15 1 0 -0.433302 -1.586005 -0.536459 16 1 0 -1.780505 -1.642712 0.657895 17 16 0 -4.143095 0.868315 -1.469302 18 8 0 -3.167017 1.854183 -2.455600 19 8 0 -4.257262 -0.476684 -2.014744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509885 0.000000 3 C 2.487611 1.484362 0.000000 4 C 2.639587 2.501687 1.526705 0.000000 5 C 2.407329 2.842450 2.471983 1.514470 0.000000 6 C 1.492879 2.462062 2.842200 2.411096 1.342648 7 H 1.104499 2.191717 3.462684 3.743837 3.364357 8 H 3.747675 3.488533 2.225681 1.108404 2.219421 9 H 3.440734 3.857461 3.326630 2.246142 1.079452 10 H 2.225585 3.319454 3.863602 3.448313 2.157103 11 C 3.766812 2.506885 1.333325 2.503839 3.579167 12 C 2.497108 1.335305 2.502402 3.780838 4.108782 13 H 4.262613 2.809046 2.129905 3.511542 4.470082 14 H 4.614405 3.500566 2.130741 2.769241 3.949343 15 H 3.500787 2.130838 2.800230 4.272088 4.797303 16 H 2.771781 2.132027 3.497044 4.630329 4.751702 17 S 1.879124 2.680570 3.040981 2.679766 3.029909 18 O 2.683335 2.945419 2.409445 1.444024 2.375452 19 O 2.693863 2.960349 3.451017 3.585440 4.266392 6 7 8 9 10 6 C 0.000000 7 H 2.188349 0.000000 8 H 3.379260 4.851745 0.000000 9 H 2.161257 4.323258 2.502474 0.000000 10 H 1.083048 2.462147 4.343950 2.601570 0.000000 11 C 4.106836 4.661753 2.693621 4.236179 5.086314 12 C 3.579239 2.663629 4.689095 5.079821 4.240607 13 H 4.795813 4.988127 3.775480 5.163905 5.709437 14 H 4.748966 5.587585 2.501736 4.400452 5.736525 15 H 4.473506 3.744026 5.014063 5.703503 5.176584 16 H 3.950781 2.481489 5.614484 5.729451 4.403098 17 S 2.682366 2.484963 3.580494 3.992552 3.483123 18 O 2.852592 3.674269 2.012830 3.151779 3.847326 19 O 3.896768 3.027249 4.401162 5.281819 4.703352 11 12 13 14 15 11 C 0.000000 12 C 3.026823 0.000000 13 H 1.082038 2.822103 0.000000 14 H 1.081050 4.107384 1.804253 0.000000 15 H 2.818798 1.080679 2.241920 3.856608 0.000000 16 H 4.106399 1.079892 3.857632 5.186684 1.801291 17 S 4.231178 3.700009 4.885749 4.855149 4.544936 18 O 3.416579 4.186188 4.328558 3.710494 4.794913 19 O 4.374514 3.559783 4.791572 5.063866 4.247186 16 17 18 19 16 H 0.000000 17 S 4.051179 0.000000 18 O 4.883087 1.702189 0.000000 19 O 3.825826 1.455872 2.610733 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.458297 0.401430 1.164211 2 6 0 -0.851959 0.822207 0.542980 3 6 0 -1.376085 -0.189022 -0.408880 4 6 0 -0.459720 -1.404293 -0.528134 5 6 0 -0.139615 -1.910895 0.862732 6 6 0 0.349392 -0.986058 1.704309 7 1 0 0.847544 1.136668 1.890729 8 1 0 -0.820061 -2.180528 -1.232529 9 1 0 -0.292875 -2.955437 1.087808 10 1 0 0.657329 -1.171669 2.725933 11 6 0 -2.509636 -0.086667 -1.103388 12 6 0 -1.442159 1.985797 0.827168 13 1 0 -3.172469 0.766163 -1.039054 14 1 0 -2.855667 -0.840235 -1.796979 15 1 0 -2.369535 2.308656 0.375944 16 1 0 -1.035344 2.709401 1.517867 17 16 0 1.629880 0.257548 -0.297910 18 8 0 0.788905 -0.976903 -1.114206 19 8 0 1.560083 1.515805 -1.026937 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572620 1.1201247 0.9691569 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.866056194700 0.758591939554 2.200039935882 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.609968542694 1.553745867410 1.026082728663 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 -2.600424133862 -0.357200675483 -0.772670652488 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 -0.868744247812 -2.653728634458 -0.998028554342 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -0.263834060107 -3.611068133472 1.630326995047 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 0.660254522900 -1.863379621226 3.220677250385 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 H7 Shell 7 S 6 bf 25 - 25 1.601626103273 2.147990296217 3.572960819095 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 H8 Shell 8 S 6 bf 26 - 26 -1.549690224751 -4.120599929193 -2.329142817812 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 H9 Shell 9 S 6 bf 27 - 27 -0.553453317365 -5.584966579206 2.055659443522 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 1.242171106076 -2.214134299961 5.151266778697 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 C11 Shell 11 SP 6 bf 29 - 32 -4.742524416928 -0.163776949331 -2.085101051355 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 C12 Shell 12 SP 6 bf 33 - 36 -2.725284867106 3.752611932923 1.563120927817 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 H13 Shell 13 S 6 bf 37 - 37 -5.995098430775 1.447838776309 -1.963527073865 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 -5.396429237354 -1.587813462152 -3.395797321409 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 H15 Shell 15 S 6 bf 39 - 39 -4.477772127697 4.362727409475 0.710430795099 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 H16 Shell 16 S 6 bf 40 - 40 -1.956517289800 5.120026102834 2.868353803312 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 S17 Shell 17 SPD 6 bf 41 - 49 3.080026459942 0.486695812943 -0.562968363146 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 O18 Shell 18 SP 6 bf 50 - 53 1.490814702759 -1.846078953490 -2.105544254720 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 O19 Shell 19 SP 6 bf 54 - 57 2.948129967837 2.864456993875 -1.940630257026 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 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 352.8268299404 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588812640E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9991 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=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.49D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 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 -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 1 1 C 1S 0.28082 -0.14229 -0.20777 0.26618 0.19891 2 1PX -0.00425 0.07518 0.09087 0.02396 -0.04847 3 1PY -0.04009 0.08369 -0.03692 -0.11084 0.09286 4 1PZ -0.09240 -0.01360 -0.00232 0.05632 -0.02590 5 2 C 1S 0.20695 -0.17610 -0.39832 -0.10755 0.30629 6 1PX 0.06396 0.00081 0.04195 0.13481 0.01802 7 1PY -0.05382 0.06570 -0.04449 -0.02530 0.15539 8 1PZ -0.01203 0.01200 -0.01096 0.10157 0.08497 9 3 C 1S 0.17631 -0.24560 -0.24603 -0.37354 -0.20961 10 1PX 0.07431 -0.05256 0.06637 0.10896 0.06549 11 1PY -0.00753 0.03896 -0.10346 -0.02039 0.14310 12 1PZ 0.03171 -0.02204 -0.04881 0.09203 0.09309 13 4 C 1S 0.22334 -0.33412 0.13900 -0.14190 -0.26723 14 1PX 0.06395 -0.04650 0.18652 0.03324 0.13120 15 1PY 0.07644 -0.04939 -0.00388 -0.08531 0.04350 16 1PZ 0.03634 -0.04560 -0.08132 0.13516 -0.07863 17 5 C 1S 0.17475 -0.27807 0.00475 0.27672 -0.30049 18 1PX 0.01779 -0.01212 0.01511 0.06695 0.02349 19 1PY 0.08756 -0.09800 -0.02366 0.08488 -0.02184 20 1PZ -0.02624 0.03715 -0.06067 0.12407 0.02406 21 6 C 1S 0.19192 -0.24201 -0.09656 0.42529 -0.11820 22 1PX -0.01441 0.03865 0.01887 -0.01313 0.04371 23 1PY 0.03310 0.01106 -0.05247 -0.00770 0.12819 24 1PZ -0.08722 0.08995 0.00067 -0.06072 0.04413 25 7 H 1S 0.08800 -0.03200 -0.09530 0.10510 0.10477 26 8 H 1S 0.05773 -0.11222 0.05485 -0.08316 -0.13199 27 9 H 1S 0.04184 -0.08236 0.00579 0.09551 -0.12748 28 10 H 1S 0.04958 -0.06935 -0.03832 0.16653 -0.03881 29 11 C 1S 0.04772 -0.10519 -0.19752 -0.38442 -0.23520 30 1PX 0.03650 -0.05631 -0.05601 -0.10653 -0.06223 31 1PY -0.00325 0.01252 -0.02149 0.00548 0.05227 32 1PZ 0.01942 -0.03231 -0.05836 -0.06054 -0.01990 33 12 C 1S 0.06487 -0.06307 -0.30866 -0.12960 0.35011 34 1PX 0.02933 -0.01294 -0.04949 0.01612 0.06917 35 1PY -0.04176 0.04183 0.11167 0.04107 -0.07964 36 1PZ -0.00969 0.00960 0.02883 0.04084 -0.00372 37 13 H 1S 0.01416 -0.03212 -0.08922 -0.14878 -0.06591 38 14 H 1S 0.01492 -0.03801 -0.05855 -0.14598 -0.11136 39 15 H 1S 0.01768 -0.02296 -0.11709 -0.07413 0.11962 40 16 H 1S 0.02277 -0.01771 -0.11012 -0.03094 0.14826 41 17 S 1S 0.52371 0.27512 0.06826 0.03646 0.07434 42 1PX -0.16420 0.03688 -0.04444 -0.00563 -0.08425 43 1PY 0.11635 0.25315 -0.13537 0.00438 -0.14246 44 1PZ -0.07557 -0.14136 -0.08504 0.10359 0.03362 45 1D 0 -0.00733 -0.00598 -0.00680 0.00882 0.00350 46 1D+1 -0.00534 0.00455 0.01422 -0.01370 0.00088 47 1D-1 -0.03232 -0.04494 0.01441 -0.00069 0.03590 48 1D+2 -0.03508 -0.04620 -0.00451 0.00586 0.01433 49 1D-2 0.01166 -0.00740 0.01861 -0.00313 0.01021 50 18 O 1S 0.30074 -0.21566 0.60746 -0.25991 0.34533 51 1PX -0.03878 0.12743 -0.06894 0.07623 0.07508 52 1PY 0.09014 0.06123 0.01322 -0.00361 0.07356 53 1PZ 0.11816 -0.08207 0.09937 -0.00177 0.02979 54 19 O 1S 0.39643 0.50345 -0.06001 -0.05327 -0.24208 55 1PX -0.01756 0.01562 -0.00394 -0.00010 -0.02210 56 1PY -0.20285 -0.19110 -0.00582 0.01457 0.03561 57 1PZ 0.11913 0.11184 -0.02588 0.01017 -0.02477 6 7 8 9 10 O O O O O Eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 1 1 C 1S -0.25428 -0.25342 -0.25984 0.11397 0.14314 2 1PX -0.09732 0.02550 -0.00985 0.20744 -0.15375 3 1PY 0.07351 -0.09297 -0.00730 0.09505 0.20629 4 1PZ -0.00908 0.07609 -0.23582 -0.02913 -0.08231 5 2 C 1S 0.13919 -0.08711 0.10099 -0.23438 0.21438 6 1PX -0.10242 -0.17584 -0.08186 0.05817 0.15819 7 1PY 0.16715 0.16060 -0.08138 0.21383 -0.01250 8 1PZ 0.03944 0.00584 -0.14274 0.11807 0.08647 9 3 C 1S -0.13215 -0.09592 0.13885 -0.23077 -0.18988 10 1PX 0.15599 -0.21682 0.08148 -0.10670 -0.08205 11 1PY -0.04152 0.10680 0.06979 -0.15818 0.15107 12 1PZ 0.09465 -0.06607 0.12675 -0.15696 0.06393 13 4 C 1S 0.29069 -0.27970 -0.07801 0.18774 -0.12151 14 1PX 0.05508 0.08621 -0.09387 -0.02394 0.15169 15 1PY -0.10890 -0.05116 0.04006 -0.19324 -0.17700 16 1PZ 0.03281 0.04361 0.22748 0.01291 0.11047 17 5 C 1S 0.24500 0.25726 0.20443 0.09802 0.25374 18 1PX -0.04530 0.09330 -0.03761 -0.03840 -0.04307 19 1PY -0.05201 -0.00879 -0.04218 -0.10096 -0.18150 20 1PZ -0.10930 0.22487 -0.01648 -0.16444 -0.06086 21 6 C 1S -0.12150 0.29842 -0.19104 -0.15812 -0.23641 22 1PX -0.06777 -0.02324 -0.07391 0.05041 -0.09734 23 1PY -0.14748 -0.21897 -0.18203 0.02657 -0.05525 24 1PZ -0.03706 0.03168 -0.12968 -0.05556 -0.15012 25 7 H 1S -0.10485 -0.11196 -0.21339 0.12158 0.08072 26 8 H 1S 0.14408 -0.12941 -0.11486 0.16650 -0.05008 27 9 H 1S 0.13056 0.14162 0.11744 0.08662 0.22417 28 10 H 1S -0.06995 0.17004 -0.15523 -0.09671 -0.21095 29 11 C 1S -0.34280 0.26854 -0.15559 0.18062 0.19700 30 1PX -0.02576 -0.05545 0.06129 -0.11016 -0.19201 31 1PY 0.00345 0.04799 0.02965 -0.05131 0.06718 32 1PZ -0.01155 -0.00379 0.06919 -0.10093 -0.07653 33 12 C 1S 0.35754 0.25573 -0.04405 0.23131 -0.22785 34 1PX 0.01891 -0.05853 -0.02288 -0.01657 0.15203 35 1PY -0.02914 0.02647 -0.05056 0.15035 -0.18566 36 1PZ -0.00137 -0.01492 -0.05664 0.06245 -0.01134 37 13 H 1S -0.14250 0.16715 -0.07957 0.10323 0.18456 38 14 H 1S -0.14970 0.11611 -0.12185 0.16330 0.13556 39 15 H 1S 0.14679 0.15811 -0.00968 0.13271 -0.20947 40 16 H 1S 0.15743 0.11015 -0.06686 0.18572 -0.15582 41 17 S 1S -0.21770 -0.00711 0.33605 0.32351 -0.13906 42 1PX 0.08115 0.04392 -0.06030 -0.02781 -0.02143 43 1PY 0.12331 -0.07303 -0.15268 -0.02175 0.03154 44 1PZ -0.08711 -0.13914 -0.05452 0.14796 0.01491 45 1D 0 -0.01271 -0.00577 -0.00591 0.00957 -0.00411 46 1D+1 0.00624 0.02020 0.01363 -0.01446 -0.00825 47 1D-1 -0.03084 0.00423 0.03083 0.01176 0.00713 48 1D+2 -0.01380 -0.01988 0.00465 0.00800 -0.00043 49 1D-2 -0.01009 0.01288 0.01618 -0.00281 -0.00903 50 18 O 1S -0.03121 0.24662 -0.15883 -0.17746 0.10964 51 1PX -0.16327 0.16536 0.24939 0.00996 0.05322 52 1PY -0.14713 0.05517 0.23759 -0.00812 -0.10400 53 1PZ -0.00917 -0.02201 0.10394 0.08499 -0.01877 54 19 O 1S 0.26604 0.06955 -0.32422 -0.28597 0.10071 55 1PX 0.01782 0.01648 -0.01960 -0.00498 -0.01567 56 1PY 0.00708 -0.02070 -0.10727 -0.07445 0.07162 57 1PZ -0.00611 -0.03374 0.01865 0.08742 -0.01645 11 12 13 14 15 O O O O O Eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 1 1 C 1S -0.03919 0.09076 0.18350 0.01980 0.02692 2 1PX -0.03370 -0.18240 0.27125 0.01877 -0.00263 3 1PY -0.25495 0.00568 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1.85370 42 1PX 0.00000 1.03371 43 1PY 0.00000 0.00000 0.76810 44 1PZ 0.00000 0.00000 0.00000 0.80303 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.06488 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.05177 47 1D-1 0.00000 0.06994 48 1D+2 0.00000 0.00000 0.08304 49 1D-2 0.00000 0.00000 0.00000 0.09435 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.88038 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.42523 52 1PY 0.00000 1.61762 53 1PZ 0.00000 0.00000 1.64917 54 19 O 1S 0.00000 0.00000 0.00000 1.88300 55 1PX 0.00000 0.00000 0.00000 0.00000 1.73934 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.41170 57 1PZ 0.00000 1.61867 Gross orbital populations: 1 1 1 C 1S 1.13437 2 1PX 1.08974 3 1PY 1.06049 4 1PZ 1.13005 5 2 C 1S 1.08586 6 1PX 0.92592 7 1PY 0.95255 8 1PZ 0.94797 9 3 C 1S 1.10902 10 1PX 0.97873 11 1PY 0.97778 12 1PZ 0.98159 13 4 C 1S 1.10019 14 1PX 0.81678 15 1PY 0.97643 16 1PZ 0.95004 17 5 C 1S 1.12912 18 1PX 1.03394 19 1PY 1.07395 20 1PZ 1.01317 21 6 C 1S 1.10956 22 1PX 0.99174 23 1PY 0.94888 24 1PZ 1.04550 25 7 H 1S 0.82108 26 8 H 1S 0.85108 27 9 H 1S 0.83581 28 10 H 1S 0.85033 29 11 C 1S 1.12114 30 1PX 1.03337 31 1PY 1.12303 32 1PZ 1.03425 33 12 C 1S 1.12038 34 1PX 1.10700 35 1PY 1.04192 36 1PZ 1.09081 37 13 H 1S 0.83930 38 14 H 1S 0.84308 39 15 H 1S 0.83723 40 16 H 1S 0.83919 41 17 S 1S 1.85370 42 1PX 1.03371 43 1PY 0.76810 44 1PZ 0.80303 45 1D 0 0.06488 46 1D+1 0.05177 47 1D-1 0.06994 48 1D+2 0.08304 49 1D-2 0.09435 50 18 O 1S 1.88038 51 1PX 1.42523 52 1PY 1.61762 53 1PZ 1.64917 54 19 O 1S 1.88300 55 1PX 1.73934 56 1PY 1.41170 57 1PZ 1.61867 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.414659 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.912294 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047123 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.843439 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.250173 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.095680 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821077 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851076 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.835805 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850329 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.311786 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.360114 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839298 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843083 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837229 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839187 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822540 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572395 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.652713 Mulliken charges: 1 1 C -0.414659 2 C 0.087706 3 C -0.047123 4 C 0.156561 5 C -0.250173 6 C -0.095680 7 H 0.178923 8 H 0.148924 9 H 0.164195 10 H 0.149671 11 C -0.311786 12 C -0.360114 13 H 0.160702 14 H 0.156917 15 H 0.162771 16 H 0.160813 17 S 1.177460 18 O -0.572395 19 O -0.652713 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.235736 2 C 0.087706 3 C -0.047123 4 C 0.305485 5 C -0.085979 6 C 0.053991 11 C 0.005833 12 C -0.036530 17 S 1.177460 18 O -0.572395 19 O -0.652713 APT charges: 1 1 C -0.547229 2 C 0.177798 3 C -0.046814 4 C 0.368577 5 C -0.365460 6 C -0.051666 7 H 0.170822 8 H 0.104675 9 H 0.202666 10 H 0.173206 11 C -0.393365 12 C -0.468797 13 H 0.170109 14 H 0.202104 15 H 0.175469 16 H 0.205941 17 S 1.409615 18 O -0.772970 19 O -0.714674 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.376407 2 C 0.177798 3 C -0.046814 4 C 0.473252 5 C -0.162794 6 C 0.121540 11 C -0.021153 12 C -0.087387 17 S 1.409615 18 O -0.772970 19 O -0.714674 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268299404D+02 E-N=-6.337254993157D+02 KE=-3.453672793093D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173107 -0.998784 2 O -1.112681 -0.981538 3 O -1.038921 -0.956334 4 O -1.012031 -1.000994 5 O -0.983481 -0.946049 6 O -0.903099 -0.878572 7 O -0.865723 -0.847363 8 O -0.798881 -0.728238 9 O -0.781785 -0.749526 10 O -0.711296 -0.715793 11 O -0.645867 -0.621749 12 O -0.637447 -0.550991 13 O -0.613032 -0.595403 14 O -0.597680 -0.544829 15 O -0.556914 -0.514845 16 O -0.547794 -0.455884 17 O -0.527853 -0.491463 18 O -0.519111 -0.510227 19 O -0.504807 -0.471580 20 O -0.494273 -0.421069 21 O -0.472673 -0.400582 22 O -0.467099 -0.398325 23 O -0.452906 -0.421651 24 O -0.433330 -0.421725 25 O -0.409215 -0.345625 26 O -0.397229 -0.289686 27 O -0.387885 -0.366442 28 O -0.360097 -0.364149 29 O -0.321858 -0.278944 30 V -0.008851 -0.212854 31 V -0.001720 -0.250402 32 V 0.017882 -0.189957 33 V 0.034456 -0.194830 34 V 0.041621 -0.142667 35 V 0.063332 -0.236809 36 V 0.113750 -0.216519 37 V 0.116548 -0.147307 38 V 0.126973 -0.230015 39 V 0.135466 -0.201795 40 V 0.136040 -0.215748 41 V 0.148337 -0.241111 42 V 0.183329 -0.237986 43 V 0.188809 -0.256916 44 V 0.201559 -0.213126 45 V 0.202662 -0.185796 46 V 0.203841 -0.172922 47 V 0.204274 -0.195068 48 V 0.206949 -0.169116 49 V 0.209804 -0.164203 50 V 0.211839 -0.215105 51 V 0.213486 -0.223919 52 V 0.221164 -0.246241 53 V 0.223844 -0.241946 54 V 0.228171 -0.129181 55 V 0.232254 -0.122765 56 V 0.235158 -0.246402 57 V 0.267661 -0.036068 Total kinetic energy from orbitals=-3.453672793093D+01 Exact polarizability: 89.173 7.483 110.076 9.825 12.792 79.807 Approx polarizability: 63.263 7.822 92.942 9.998 9.843 63.872 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 --- -1.5137 -0.7598 -0.0912 0.1478 0.2640 0.7328 Low frequencies --- 55.6702 111.0946 177.5278 Diagonal vibrational polarizability: 31.2514018 11.5906363 24.4037613 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 -- 55.6702 111.0945 177.5278 Red. masses -- 4.0862 6.3260 5.3448 Frc consts -- 0.0075 0.0460 0.0992 IR Inten -- 0.3190 4.3208 4.9794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 0.02 -0.11 0.09 -0.01 -0.01 0.02 2 6 0.01 0.01 -0.06 0.10 -0.01 0.00 -0.03 -0.05 0.03 3 6 -0.06 -0.04 0.03 0.07 0.00 0.00 -0.06 -0.07 0.08 4 6 0.01 0.02 -0.06 0.02 -0.03 0.00 -0.08 -0.08 0.13 5 6 0.02 -0.03 -0.08 -0.04 -0.09 -0.01 0.16 -0.04 0.08 6 6 -0.03 -0.04 -0.04 -0.02 -0.13 0.02 0.16 0.00 0.04 7 1 -0.07 -0.04 0.04 0.03 -0.16 0.14 0.00 0.04 -0.04 8 1 0.04 0.03 -0.10 0.03 0.01 -0.04 -0.11 -0.14 0.21 9 1 0.04 -0.04 -0.11 -0.07 -0.09 -0.04 0.31 -0.06 0.10 10 1 -0.06 -0.06 -0.03 -0.04 -0.17 0.02 0.30 0.02 0.00 11 6 -0.19 -0.16 0.23 0.09 0.06 -0.02 0.11 0.06 -0.18 12 6 0.11 0.10 -0.23 0.27 0.12 -0.18 0.05 0.03 -0.13 13 1 -0.26 -0.23 0.33 0.12 0.09 -0.02 0.21 0.15 -0.36 14 1 -0.24 -0.21 0.30 0.07 0.08 -0.04 0.16 0.08 -0.23 15 1 0.16 0.14 -0.30 0.37 0.24 -0.31 0.07 0.03 -0.17 16 1 0.16 0.15 -0.30 0.33 0.13 -0.22 0.11 0.10 -0.24 17 16 0.02 0.00 0.05 -0.05 0.07 0.00 -0.09 -0.04 -0.06 18 8 -0.02 0.09 -0.05 0.08 -0.07 0.09 -0.22 0.07 -0.09 19 8 0.12 0.05 0.12 -0.41 0.07 0.02 0.09 0.12 0.21 4 5 6 A A A Frequencies -- 226.3985 293.3062 302.7519 Red. masses -- 7.0802 6.4213 3.2781 Frc consts -- 0.2138 0.3255 0.1770 IR Inten -- 14.5741 5.3064 5.4979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.01 0.13 0.00 0.10 0.00 0.00 -0.01 -0.01 2 6 -0.09 0.00 0.11 0.03 0.10 -0.04 0.00 -0.05 0.00 3 6 -0.04 0.00 0.08 0.10 0.08 -0.04 -0.03 -0.03 -0.01 4 6 0.02 0.04 -0.02 0.06 0.05 -0.07 -0.05 -0.03 0.01 5 6 0.22 -0.06 -0.10 0.20 0.10 -0.07 -0.02 -0.05 0.00 6 6 0.10 -0.08 -0.02 0.02 0.12 0.01 0.13 -0.06 -0.07 7 1 -0.17 -0.03 0.20 0.05 0.16 -0.08 -0.05 -0.02 0.03 8 1 -0.01 0.07 -0.04 -0.07 0.02 0.03 -0.01 -0.01 -0.03 9 1 0.46 -0.13 -0.23 0.40 0.06 -0.11 -0.01 -0.05 0.01 10 1 0.21 -0.15 -0.07 -0.03 0.12 0.03 0.32 -0.10 -0.13 11 6 0.04 0.09 -0.04 0.00 0.12 0.12 -0.06 0.22 0.09 12 6 -0.01 0.08 -0.09 -0.18 0.01 -0.07 -0.13 -0.08 -0.15 13 1 0.05 0.10 -0.03 0.04 0.14 0.26 0.10 0.35 0.25 14 1 0.10 0.15 -0.14 -0.14 0.16 0.15 -0.27 0.37 0.03 15 1 0.06 0.11 -0.21 -0.20 -0.16 -0.16 -0.14 -0.24 -0.26 16 1 -0.02 0.13 -0.13 -0.38 0.08 -0.04 -0.28 0.04 -0.20 17 16 -0.04 0.02 0.19 0.02 -0.19 0.03 0.01 0.05 -0.01 18 8 -0.07 0.15 -0.07 0.04 -0.08 -0.17 0.06 -0.09 0.15 19 8 -0.01 -0.27 -0.31 -0.24 -0.09 0.22 0.07 0.05 -0.01 7 8 9 A A A Frequencies -- 345.4410 363.7084 392.4425 Red. masses -- 3.5129 6.8696 2.6572 Frc consts -- 0.2470 0.5354 0.2411 IR Inten -- 0.8977 35.0480 2.5072 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.06 0.17 -0.01 -0.06 0.06 -0.02 0.06 2 6 -0.07 0.05 -0.05 0.11 -0.13 -0.11 0.05 0.08 0.13 3 6 -0.09 0.08 -0.07 -0.11 -0.06 -0.06 0.05 0.11 0.10 4 6 -0.09 0.06 -0.01 -0.05 0.03 0.03 -0.03 0.08 0.00 5 6 0.02 0.03 -0.05 -0.16 0.11 0.10 -0.13 0.00 -0.02 6 6 0.23 0.00 -0.13 0.13 0.02 0.02 0.06 -0.08 -0.05 7 1 -0.11 0.06 -0.04 0.03 0.06 -0.04 0.13 -0.10 0.09 8 1 -0.09 0.07 -0.02 0.11 -0.05 0.03 -0.09 0.14 -0.04 9 1 0.13 0.01 -0.07 -0.51 0.18 0.21 -0.30 0.02 -0.03 10 1 0.60 -0.06 -0.26 0.20 0.02 -0.01 0.18 -0.18 -0.10 11 6 -0.09 -0.10 -0.10 -0.10 0.02 -0.08 0.10 -0.12 0.00 12 6 0.05 0.08 0.09 0.02 -0.19 -0.07 -0.14 0.05 -0.08 13 1 -0.20 -0.18 -0.20 0.00 0.10 -0.14 -0.10 -0.27 -0.14 14 1 0.02 -0.21 -0.05 -0.17 0.01 -0.03 0.35 -0.25 0.01 15 1 0.06 0.24 0.19 -0.06 -0.32 0.00 -0.13 -0.20 -0.27 16 1 0.19 -0.03 0.14 0.01 -0.11 -0.15 -0.37 0.22 -0.13 17 16 0.01 -0.03 0.05 0.19 -0.01 0.10 0.02 -0.02 -0.03 18 8 0.04 -0.10 0.13 -0.16 0.26 -0.04 -0.02 0.01 0.00 19 8 -0.04 -0.02 0.07 -0.19 -0.07 0.02 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 445.4351 470.6336 512.2414 Red. masses -- 3.3250 2.9837 3.6148 Frc consts -- 0.3887 0.3894 0.5588 IR Inten -- 12.1992 7.9504 10.0214 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.08 0.01 0.05 0.05 -0.04 -0.10 0.14 2 6 0.15 0.05 -0.14 -0.08 -0.13 0.12 -0.02 -0.09 0.05 3 6 0.15 0.08 -0.17 0.01 -0.05 -0.01 -0.08 0.11 -0.12 4 6 -0.01 -0.04 0.00 0.07 0.02 -0.10 -0.01 0.16 0.05 5 6 -0.03 0.03 0.04 -0.11 0.17 0.02 0.09 0.08 0.03 6 6 0.09 -0.03 0.02 0.12 0.05 0.02 0.00 -0.05 0.21 7 1 -0.04 -0.02 0.13 0.01 0.11 -0.02 -0.01 -0.04 0.04 8 1 -0.05 -0.09 0.08 0.07 -0.05 -0.03 0.02 0.10 0.08 9 1 -0.11 0.04 0.07 -0.44 0.24 0.13 0.24 0.01 -0.19 10 1 0.24 -0.09 -0.03 0.20 -0.02 -0.02 -0.02 -0.13 0.20 11 6 0.01 -0.03 0.05 0.00 0.01 0.00 -0.14 0.00 -0.07 12 6 0.01 -0.07 0.01 0.06 -0.03 -0.02 0.01 -0.05 -0.03 13 1 0.12 0.06 -0.09 -0.18 -0.16 0.40 -0.31 -0.14 0.04 14 1 -0.23 -0.23 0.39 0.19 0.27 -0.36 -0.02 0.01 -0.14 15 1 0.18 0.05 -0.24 0.09 0.04 -0.03 0.28 0.13 -0.45 16 1 -0.28 -0.29 0.42 0.18 0.01 -0.13 -0.24 -0.22 0.28 17 16 -0.13 0.03 0.05 -0.09 -0.01 0.02 0.04 -0.03 -0.10 18 8 -0.07 0.00 -0.05 0.08 -0.06 -0.11 0.05 0.03 0.04 19 8 0.05 -0.01 -0.02 0.03 -0.01 0.01 0.01 0.01 -0.03 13 14 15 A A A Frequencies -- 562.0277 614.5656 618.2674 Red. masses -- 2.7387 1.8404 1.2964 Frc consts -- 0.5097 0.4095 0.2920 IR Inten -- 9.0201 6.2738 5.1198 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.06 0.07 -0.04 -0.10 -0.02 0.02 0.00 -0.04 2 6 0.15 -0.05 0.00 0.00 0.05 -0.06 0.03 0.03 -0.05 3 6 -0.05 0.03 0.02 0.01 0.07 -0.07 0.05 0.03 -0.04 4 6 -0.10 0.04 -0.06 0.06 0.06 0.05 -0.02 -0.03 0.03 5 6 0.07 0.08 -0.11 0.00 -0.03 0.07 0.02 -0.06 0.02 6 6 -0.06 0.06 0.00 0.04 -0.09 0.10 -0.02 0.00 -0.02 7 1 0.14 0.04 0.08 -0.06 -0.10 0.00 0.00 -0.02 -0.02 8 1 -0.13 0.06 -0.07 0.01 0.02 0.12 -0.05 -0.04 0.05 9 1 0.32 0.02 -0.19 -0.08 -0.04 -0.01 0.11 -0.07 0.03 10 1 -0.24 -0.02 0.04 0.12 -0.05 0.08 -0.02 0.05 -0.01 11 6 -0.03 -0.02 -0.04 -0.04 0.01 -0.01 0.01 0.00 0.01 12 6 0.06 -0.12 -0.03 -0.03 0.03 0.00 -0.01 0.00 0.00 13 1 -0.14 -0.11 -0.10 -0.09 -0.03 0.05 -0.34 -0.32 0.54 14 1 0.12 -0.08 -0.07 -0.03 0.01 -0.01 0.34 0.29 -0.47 15 1 -0.21 -0.48 0.25 -0.38 -0.27 0.52 0.02 0.02 -0.04 16 1 0.16 0.16 -0.39 0.28 0.29 -0.45 -0.07 -0.05 0.10 17 16 -0.07 0.01 0.02 -0.02 0.01 0.01 0.00 0.01 0.01 18 8 -0.02 -0.05 0.09 0.03 -0.02 -0.07 -0.06 0.01 0.03 19 8 0.02 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 630.4326 698.0354 751.3023 Red. masses -- 6.4503 3.5325 4.7989 Frc consts -- 1.5105 1.0141 1.5960 IR Inten -- 59.8101 47.3912 3.1265 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.06 -0.15 0.10 0.28 0.05 -0.01 -0.15 2 6 0.00 -0.02 0.07 -0.03 -0.02 -0.01 -0.18 -0.17 0.28 3 6 -0.09 0.06 0.04 0.10 -0.03 -0.09 0.21 0.17 -0.27 4 6 -0.07 0.00 0.00 -0.09 -0.11 -0.04 -0.04 -0.02 0.01 5 6 0.04 0.00 0.02 -0.06 0.05 -0.03 0.03 -0.05 0.02 6 6 -0.02 -0.02 0.05 -0.04 0.03 0.00 -0.01 0.04 -0.06 7 1 0.04 -0.06 0.01 -0.30 0.07 0.34 0.16 0.04 -0.23 8 1 -0.47 -0.05 0.25 -0.09 -0.15 0.01 -0.08 -0.05 0.06 9 1 0.07 -0.02 -0.01 0.27 -0.01 -0.04 0.13 -0.05 0.06 10 1 -0.25 0.07 0.13 0.35 -0.26 -0.16 -0.25 0.22 0.05 11 6 -0.06 0.01 -0.04 0.05 -0.03 0.03 0.02 -0.01 0.04 12 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.02 0.00 -0.02 13 1 -0.12 -0.03 -0.22 0.07 -0.02 0.18 0.02 -0.01 0.02 14 1 0.05 -0.09 0.01 -0.04 0.03 0.02 -0.20 -0.22 0.37 15 1 0.16 0.04 -0.33 -0.14 -0.01 0.32 0.03 -0.02 -0.07 16 1 -0.24 -0.05 0.17 0.28 0.06 -0.20 0.21 0.19 -0.34 17 16 0.12 0.15 0.12 0.12 0.01 -0.05 0.01 0.01 0.02 18 8 -0.10 -0.37 -0.26 -0.09 -0.04 -0.03 -0.09 0.03 0.07 19 8 0.00 0.09 -0.03 -0.01 0.03 -0.02 -0.01 0.00 0.01 19 20 21 A A A Frequencies -- 821.3055 837.5968 864.4514 Red. masses -- 2.3189 3.9198 1.8651 Frc consts -- 0.9216 1.6203 0.8212 IR Inten -- 14.0378 3.1144 15.1179 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.14 -0.03 0.14 0.06 0.09 -0.04 -0.03 2 6 0.02 0.06 0.05 0.06 -0.08 0.05 0.02 0.07 0.07 3 6 -0.06 0.00 -0.09 -0.05 0.08 0.00 -0.03 -0.06 -0.05 4 6 0.05 -0.10 0.00 0.08 0.07 0.16 -0.01 -0.11 -0.05 5 6 0.09 -0.10 0.00 -0.09 -0.20 0.12 -0.07 0.03 0.03 6 6 0.07 -0.01 -0.07 -0.13 0.09 -0.18 -0.05 0.00 0.06 7 1 0.06 -0.03 0.23 -0.04 0.08 0.12 0.33 -0.07 -0.11 8 1 0.12 -0.14 0.01 0.05 0.12 0.12 0.19 -0.18 -0.05 9 1 -0.51 0.06 0.33 0.35 -0.25 0.12 0.51 -0.08 -0.08 10 1 -0.52 0.03 0.12 0.42 0.13 -0.32 0.41 -0.12 -0.10 11 6 -0.12 0.00 -0.08 -0.07 0.05 -0.02 -0.05 -0.03 -0.06 12 6 -0.02 0.08 0.04 0.08 -0.10 0.00 0.00 0.09 0.05 13 1 -0.12 0.00 -0.01 -0.22 -0.07 -0.18 0.06 0.06 0.07 14 1 -0.20 0.07 -0.10 0.09 -0.09 0.03 -0.24 0.10 -0.09 15 1 -0.04 -0.03 -0.01 0.08 -0.24 -0.14 -0.02 -0.13 -0.12 16 1 -0.13 0.20 -0.02 -0.02 -0.01 -0.05 -0.27 0.27 0.00 17 16 0.00 -0.01 -0.02 -0.02 -0.01 0.00 -0.01 0.01 0.01 18 8 0.00 0.00 0.00 0.11 0.02 -0.12 0.03 0.03 -0.02 19 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 932.0451 948.8257 966.8584 Red. masses -- 1.7884 1.5848 1.5876 Frc consts -- 0.9153 0.8406 0.8744 IR Inten -- 7.2911 9.8300 3.1971 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.05 0.03 0.12 0.02 0.05 0.06 0.02 0.01 2 6 -0.02 0.00 0.00 -0.03 0.01 -0.01 -0.01 0.00 0.01 3 6 0.01 -0.05 -0.02 -0.01 0.01 0.00 0.00 0.01 -0.01 4 6 0.02 0.15 0.09 0.00 -0.05 -0.01 0.02 0.02 0.00 5 6 -0.05 -0.02 0.00 -0.06 -0.01 0.03 0.12 -0.04 -0.05 6 6 0.01 -0.02 -0.04 0.03 -0.03 0.01 -0.14 0.02 0.05 7 1 0.12 -0.01 0.05 0.26 -0.02 -0.01 0.26 0.00 -0.09 8 1 -0.11 0.15 0.11 0.09 -0.07 -0.03 -0.05 0.03 0.01 9 1 0.13 -0.10 -0.26 0.30 -0.08 -0.03 -0.53 0.09 0.12 10 1 -0.18 -0.05 0.01 -0.13 -0.10 0.05 0.63 -0.19 -0.23 11 6 0.03 -0.12 -0.05 -0.02 0.06 0.02 -0.01 -0.01 -0.01 12 6 -0.03 0.00 -0.02 -0.11 0.00 -0.08 -0.04 -0.01 -0.03 13 1 0.41 0.20 0.38 -0.21 -0.09 -0.19 0.02 0.01 0.03 14 1 -0.47 0.26 -0.15 0.21 -0.13 0.07 -0.06 0.02 -0.01 15 1 -0.01 0.18 0.08 -0.05 0.52 0.26 -0.01 0.19 0.09 16 1 0.11 -0.10 0.02 0.37 -0.33 0.06 0.14 -0.13 0.02 17 16 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 18 8 -0.02 -0.03 -0.01 0.03 0.01 -0.02 -0.03 -0.02 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 1029.6130 1035.9534 1042.0022 Red. masses -- 1.3837 3.1413 1.4158 Frc consts -- 0.8642 1.9863 0.9057 IR Inten -- 15.1390 66.3690 132.8051 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.04 0.06 -0.01 0.01 0.01 -0.01 2 6 0.03 0.03 -0.04 -0.02 0.00 -0.02 0.00 0.01 -0.01 3 6 -0.01 -0.01 0.02 -0.03 -0.06 0.01 0.02 0.01 -0.04 4 6 -0.03 -0.01 0.01 0.29 0.08 -0.07 0.06 0.01 0.01 5 6 0.01 0.01 0.00 -0.05 0.00 0.01 -0.01 0.02 -0.01 6 6 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.01 0.00 -0.01 7 1 -0.05 -0.04 0.06 -0.15 0.06 0.09 -0.06 -0.03 0.06 8 1 -0.03 0.01 0.00 0.45 -0.13 0.01 0.10 -0.11 0.11 9 1 -0.01 0.01 0.04 0.08 -0.11 -0.44 0.01 -0.01 -0.12 10 1 0.01 0.00 0.00 0.09 -0.04 -0.03 0.02 -0.05 -0.03 11 6 0.03 0.02 -0.04 0.02 0.10 -0.04 -0.08 -0.05 0.12 12 6 -0.09 -0.07 0.12 0.01 0.02 0.03 -0.02 -0.02 0.04 13 1 -0.08 -0.08 0.15 -0.32 -0.20 0.06 0.28 0.27 -0.52 14 1 -0.10 -0.07 0.13 -0.01 -0.26 0.33 0.37 0.26 -0.45 15 1 0.34 0.30 -0.49 0.03 -0.05 -0.08 0.10 0.07 -0.16 16 1 0.34 0.28 -0.50 -0.09 0.10 -0.02 0.08 0.11 -0.15 17 16 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 18 8 0.02 0.01 -0.01 -0.20 -0.08 0.08 -0.04 -0.01 0.02 19 8 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1060.8693 1074.0076 1091.9267 Red. masses -- 2.0656 2.3435 1.9682 Frc consts -- 1.3697 1.5927 1.3826 IR Inten -- 9.5109 138.7823 118.8284 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.03 0.02 -0.06 -0.02 -0.06 0.06 0.04 2 6 -0.01 0.00 0.01 0.03 0.01 0.03 0.00 0.00 -0.03 3 6 0.00 -0.02 0.00 -0.01 0.03 0.02 0.01 -0.01 -0.01 4 6 0.01 -0.02 0.15 0.01 0.01 -0.12 -0.03 -0.02 0.02 5 6 0.01 0.12 -0.10 0.01 -0.03 0.08 -0.01 -0.04 -0.01 6 6 -0.03 0.04 -0.09 -0.01 0.04 0.01 0.03 -0.04 0.03 7 1 -0.05 -0.35 0.27 -0.24 -0.34 0.42 0.45 0.43 -0.64 8 1 0.02 -0.44 0.60 -0.10 0.26 -0.33 -0.11 0.02 0.03 9 1 0.00 0.13 -0.01 0.14 0.02 0.32 -0.11 -0.06 -0.20 10 1 -0.08 -0.27 -0.13 0.16 0.39 0.03 -0.11 -0.17 0.04 11 6 0.01 0.03 -0.01 -0.01 -0.04 -0.01 0.00 0.01 0.01 12 6 0.00 0.01 -0.01 -0.03 -0.01 -0.02 0.01 -0.01 0.03 13 1 -0.10 -0.07 0.06 0.11 0.07 0.01 -0.02 -0.01 -0.03 14 1 0.01 -0.08 0.10 -0.10 0.08 -0.08 0.05 -0.01 -0.01 15 1 -0.03 0.00 0.04 0.00 0.13 0.05 0.05 -0.06 -0.09 16 1 -0.02 -0.03 0.04 0.10 -0.09 0.00 0.01 0.08 -0.08 17 16 0.00 0.05 -0.02 0.00 0.09 -0.06 0.01 0.09 -0.04 18 8 0.03 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 -0.01 19 8 0.00 -0.10 0.05 0.01 -0.17 0.10 0.00 -0.15 0.09 31 32 33 A A A Frequencies -- 1118.4907 1145.9325 1195.4811 Red. masses -- 1.7408 1.1683 1.4603 Frc consts -- 1.2831 0.9039 1.2297 IR Inten -- 52.3550 3.5693 6.1178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.10 0.06 -0.05 0.03 0.01 -0.04 0.00 -0.04 2 6 0.04 0.02 0.00 0.05 0.01 0.04 0.09 0.02 0.07 3 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.03 0.12 0.05 4 6 0.08 0.03 -0.01 -0.06 0.01 -0.03 -0.03 -0.01 0.01 5 6 0.00 0.04 0.00 0.01 -0.02 0.02 0.01 0.00 -0.02 6 6 0.02 0.06 -0.08 0.01 -0.01 0.00 0.00 -0.02 0.00 7 1 0.73 -0.29 -0.21 0.22 -0.21 0.10 -0.32 0.31 -0.18 8 1 0.16 0.04 -0.08 0.12 -0.30 0.22 0.70 -0.30 -0.05 9 1 0.17 0.10 0.39 -0.22 -0.09 -0.51 0.01 0.01 0.09 10 1 -0.09 0.08 -0.03 0.12 0.62 0.08 -0.04 -0.10 0.00 11 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 12 6 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 13 1 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.12 0.06 0.12 14 1 -0.04 0.03 -0.03 0.01 -0.01 0.01 -0.15 0.08 -0.05 15 1 0.00 -0.01 0.00 0.00 0.04 0.03 0.00 0.10 0.06 16 1 0.12 -0.07 -0.03 0.06 -0.06 0.01 0.15 -0.14 0.01 17 16 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 18 8 -0.06 -0.03 0.02 0.02 0.01 0.00 -0.01 -0.02 -0.01 19 8 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1198.6419 1225.2984 1258.0411 Red. masses -- 1.5003 2.2693 1.8268 Frc consts -- 1.2700 2.0074 1.7034 IR Inten -- 20.4611 13.9248 41.9386 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.05 0.01 0.03 -0.08 0.19 -0.13 2 6 -0.04 -0.01 -0.03 -0.06 -0.01 -0.05 0.01 0.00 0.02 3 6 0.03 -0.06 -0.05 0.02 -0.09 -0.02 -0.01 0.04 0.02 4 6 -0.10 0.02 0.13 -0.13 0.21 -0.13 -0.01 -0.02 -0.05 5 6 0.03 0.02 -0.01 0.03 -0.08 0.06 0.01 -0.01 0.06 6 6 0.00 0.03 0.00 -0.01 -0.02 -0.01 0.02 -0.04 0.07 7 1 0.13 -0.22 0.16 0.06 0.02 -0.01 0.27 -0.47 0.34 8 1 0.61 0.29 -0.58 0.33 -0.45 0.35 -0.01 -0.05 0.01 9 1 -0.11 0.01 -0.16 0.12 0.03 0.54 -0.01 -0.02 -0.02 10 1 -0.03 -0.02 0.00 -0.04 -0.13 -0.01 -0.14 -0.61 0.00 11 6 0.01 0.02 0.02 0.03 0.02 0.03 0.00 -0.01 -0.01 12 6 0.01 0.02 0.02 0.02 0.02 0.02 0.02 -0.02 0.00 13 1 -0.03 -0.02 -0.01 0.10 0.05 0.05 0.02 0.01 0.01 14 1 0.14 -0.07 0.03 0.23 -0.14 0.08 -0.06 0.03 -0.01 15 1 0.00 -0.05 -0.02 0.00 -0.02 -0.02 0.02 -0.21 -0.13 16 1 -0.07 0.07 -0.01 -0.13 0.12 -0.01 0.17 -0.16 0.04 17 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 -0.04 -0.04 0.01 -0.01 0.00 0.01 0.01 0.00 19 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1311.3358 1312.7010 1330.4695 Red. masses -- 2.2552 2.4274 1.1567 Frc consts -- 2.2849 2.4645 1.2063 IR Inten -- 16.4336 0.2460 18.1645 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.13 0.02 0.09 -0.04 0.08 -0.03 0.03 -0.02 2 6 0.03 0.00 0.02 -0.18 -0.03 -0.14 0.04 -0.03 0.01 3 6 0.00 0.00 0.00 -0.06 0.20 0.08 -0.04 0.02 -0.01 4 6 -0.03 0.01 -0.09 0.02 -0.08 -0.03 0.02 -0.02 0.01 5 6 0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 0.01 -0.01 6 6 0.02 0.20 -0.07 0.00 0.03 -0.01 0.00 -0.01 0.01 7 1 -0.09 0.03 -0.06 0.16 -0.07 0.04 0.05 -0.07 0.04 8 1 -0.04 -0.01 -0.02 0.14 -0.15 0.02 -0.06 0.04 -0.02 9 1 -0.22 -0.13 -0.59 -0.05 -0.05 -0.20 0.01 0.00 0.00 10 1 -0.18 -0.60 -0.12 0.05 0.11 0.00 -0.01 -0.03 0.00 11 6 0.00 0.00 0.00 0.01 -0.03 -0.02 -0.04 0.00 -0.03 12 6 -0.01 -0.01 -0.01 0.02 0.01 0.02 0.02 -0.05 -0.01 13 1 -0.01 -0.02 -0.03 0.37 0.26 0.41 0.28 0.23 0.33 14 1 -0.04 0.02 -0.01 0.24 -0.17 0.06 0.38 -0.29 0.08 15 1 0.00 0.15 0.10 -0.03 -0.42 -0.26 0.05 0.43 0.28 16 1 -0.08 0.06 -0.03 0.14 -0.11 0.03 -0.39 0.27 -0.10 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.8160 1736.9562 1790.8906 Red. masses -- 1.4492 8.5748 9.7418 Frc consts -- 1.5580 15.2423 18.4089 IR Inten -- 40.2141 6.4267 6.4838 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.02 0.03 0.03 0.04 -0.03 0.01 2 6 0.07 0.06 0.08 0.00 -0.01 -0.01 -0.29 0.54 0.12 3 6 -0.01 -0.09 -0.07 0.00 0.01 0.00 0.25 -0.07 0.12 4 6 0.01 0.02 0.01 -0.02 -0.03 -0.02 -0.02 0.00 -0.01 5 6 0.00 0.00 0.00 0.21 0.37 0.40 0.00 0.01 0.00 6 6 0.00 0.01 -0.01 -0.21 -0.44 -0.33 0.00 -0.02 0.00 7 1 -0.14 0.11 -0.06 -0.03 0.16 -0.17 -0.09 0.07 -0.03 8 1 -0.13 0.10 -0.03 -0.02 0.16 -0.15 0.02 -0.04 -0.01 9 1 0.00 0.00 0.00 0.03 0.30 -0.12 0.00 0.01 0.00 10 1 -0.02 -0.04 -0.01 -0.06 0.11 -0.29 0.00 0.01 0.01 11 6 -0.06 0.02 -0.03 0.00 0.00 0.00 -0.21 0.03 -0.13 12 6 -0.05 0.06 0.00 0.00 0.01 0.00 0.23 -0.44 -0.11 13 1 0.21 0.20 0.27 0.00 0.00 0.00 -0.08 0.11 0.01 14 1 0.42 -0.33 0.09 0.00 0.00 0.00 -0.02 -0.12 -0.08 15 1 -0.05 -0.32 -0.22 0.00 -0.01 0.00 0.23 -0.07 0.12 16 1 0.44 -0.30 0.12 0.00 0.01 0.00 -0.11 -0.18 -0.18 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1803.4506 2705.5045 2720.2203 Red. masses -- 9.9223 1.0676 1.0705 Frc consts -- 19.0140 4.6041 4.6669 IR Inten -- 0.5005 55.5810 39.9290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.05 -0.04 2 6 0.08 -0.28 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.54 -0.01 0.35 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 -0.01 -0.02 -0.05 -0.05 0.00 0.00 0.00 5 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 7 1 0.03 -0.06 -0.01 0.02 0.03 0.03 0.34 0.63 0.62 8 1 0.09 -0.04 0.03 0.34 0.70 0.62 -0.02 -0.03 -0.03 9 1 0.00 0.02 0.00 -0.01 -0.05 0.01 0.00 0.02 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.02 -0.03 0.02 -0.10 11 6 -0.42 0.03 -0.26 0.00 0.01 0.00 0.00 0.00 0.00 12 6 -0.09 0.19 0.05 0.00 0.00 0.00 0.02 0.01 0.02 13 1 -0.16 0.22 0.02 0.04 -0.04 0.00 0.02 -0.02 0.00 14 1 -0.10 -0.18 -0.18 -0.03 -0.06 -0.06 -0.01 -0.01 -0.01 15 1 -0.10 0.03 -0.05 0.00 0.00 0.00 -0.16 0.06 -0.07 16 1 0.01 0.10 0.07 0.00 0.00 0.00 -0.07 -0.15 -0.14 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7117 2729.3836 2757.8798 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7833 4.7989 4.8051 IR Inten -- 78.8730 75.9151 100.4166 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.06 7 1 -0.03 -0.06 -0.06 0.10 0.18 0.18 0.03 0.06 0.06 8 1 -0.03 -0.07 -0.06 -0.01 -0.02 -0.01 0.00 0.01 0.01 9 1 0.00 0.01 0.00 0.00 0.00 0.00 0.07 0.45 -0.09 10 1 0.00 0.00 0.01 -0.01 0.01 -0.04 0.25 -0.14 0.83 11 6 -0.02 0.08 0.04 0.00 0.01 0.01 0.00 0.00 0.00 12 6 0.01 0.00 0.01 -0.06 -0.02 -0.05 0.00 0.00 0.00 13 1 0.47 -0.54 -0.01 0.08 -0.09 0.00 0.00 0.00 0.00 14 1 -0.25 -0.43 -0.43 -0.05 -0.08 -0.08 0.00 0.00 0.00 15 1 -0.11 0.04 -0.05 0.60 -0.25 0.27 0.02 -0.01 0.01 16 1 -0.03 -0.07 -0.06 0.20 0.45 0.40 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.0165 2781.0482 2789.7322 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9018 4.8095 4.8370 IR Inten -- 157.4945 169.4837 124.1997 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.07 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 6 6 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.04 -0.04 0.00 -0.01 -0.01 -0.02 -0.03 -0.03 8 1 0.02 0.04 0.04 -0.01 -0.02 -0.02 0.01 0.01 0.01 9 1 0.13 0.85 -0.17 -0.01 -0.06 0.01 0.01 0.07 -0.01 10 1 -0.13 0.07 -0.42 0.01 0.00 0.03 -0.02 0.01 -0.05 11 6 0.01 0.00 0.00 0.05 0.00 0.03 -0.02 0.00 -0.02 12 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.02 0.05 0.01 13 1 -0.05 0.06 0.00 -0.37 0.48 0.04 0.19 -0.24 -0.02 14 1 -0.02 -0.05 -0.05 -0.21 -0.46 -0.42 0.10 0.22 0.20 15 1 -0.03 0.01 -0.02 0.25 -0.09 0.12 0.52 -0.18 0.25 16 1 0.01 0.02 0.02 -0.12 -0.22 -0.21 -0.24 -0.44 -0.42 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.692591611.196681862.17647 X 0.99514 -0.07499 0.06379 Y 0.07168 0.99603 0.05282 Z -0.06750 -0.04799 0.99656 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06514 0.05376 0.04651 Rotational constants (GHZ): 1.35726 1.12012 0.96916 Zero-point vibrational energy 353112.1 (Joules/Mol) 84.39583 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.10 159.84 255.42 325.74 422.00 (Kelvin) 435.59 497.01 523.29 564.64 640.88 677.14 737.00 808.63 884.22 889.55 907.05 1004.32 1080.96 1181.67 1205.11 1243.75 1341.00 1365.15 1391.09 1481.38 1490.50 1499.21 1526.35 1545.26 1571.04 1609.26 1648.74 1720.03 1724.58 1762.93 1810.04 1886.72 1888.68 1914.25 1943.52 2499.09 2576.69 2594.76 3892.61 3913.79 3918.81 3926.97 3967.97 3989.75 4001.30 4013.80 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099663 Sum of electronic and zero-point Energies= 0.102134 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067304 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.975 95.484 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.013 24.451 Vibration 1 0.596 1.975 4.605 Vibration 2 0.607 1.940 3.250 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143949D-45 -45.841793 -105.554629 Total V=0 0.104883D+17 16.020704 36.889033 Vib (Bot) 0.235172D-59 -59.628614 -137.299957 Vib (Bot) 1 0.371119D+01 0.569514 1.311354 Vib (Bot) 2 0.184315D+01 0.265561 0.611476 Vib (Bot) 3 0.113234D+01 0.053975 0.124282 Vib (Bot) 4 0.871325D+00 -0.059820 -0.137741 Vib (Bot) 5 0.650812D+00 -0.186545 -0.429535 Vib (Bot) 6 0.627184D+00 -0.202605 -0.466515 Vib (Bot) 7 0.535672D+00 -0.271101 -0.624234 Vib (Bot) 8 0.502701D+00 -0.298690 -0.687760 Vib (Bot) 9 0.456670D+00 -0.340397 -0.783794 Vib (Bot) 10 0.386411D+00 -0.412951 -0.950854 Vib (Bot) 11 0.358207D+00 -0.445866 -1.026645 Vib (Bot) 12 0.317349D+00 -0.498463 -1.147754 Vib (Bot) 13 0.275992D+00 -0.559103 -1.287382 Vib (Bot) 14 0.239321D+00 -0.621018 -1.429947 Vib (Bot) 15 0.236965D+00 -0.625315 -1.439841 Vib (V=0) 0.171349D+03 2.233883 5.143705 Vib (V=0) 1 0.424472D+01 0.627850 1.445677 Vib (V=0) 2 0.240976D+01 0.381975 0.879529 Vib (V=0) 3 0.173781D+01 0.240003 0.552628 Vib (V=0) 4 0.150459D+01 0.177419 0.408522 Vib (V=0) 5 0.132070D+01 0.120806 0.278165 Vib (V=0) 6 0.130210D+01 0.114643 0.263976 Vib (V=0) 7 0.123276D+01 0.090880 0.209259 Vib (V=0) 8 0.120902D+01 0.082433 0.189809 Vib (V=0) 9 0.117716D+01 0.070836 0.163106 Vib (V=0) 10 0.113191D+01 0.053813 0.123909 Vib (V=0) 11 0.111507D+01 0.047302 0.108918 Vib (V=0) 12 0.109221D+01 0.038305 0.088201 Vib (V=0) 13 0.107111D+01 0.029836 0.068700 Vib (V=0) 14 0.105432D+01 0.022974 0.052900 Vib (V=0) 15 0.105331D+01 0.022556 0.051938 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.715001D+06 5.854307 13.480039 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001864 0.000008607 0.000015805 2 6 0.000008718 -0.000005713 -0.000013543 3 6 0.000002476 -0.000003383 0.000001033 4 6 0.000015768 0.000003755 0.000016748 5 6 -0.000001570 -0.000006363 -0.000008039 6 6 -0.000003617 -0.000006931 0.000001635 7 1 0.000002390 0.000000557 0.000000811 8 1 0.000000795 0.000001377 -0.000002750 9 1 -0.000000978 0.000003431 0.000001088 10 1 0.000000854 0.000000522 -0.000000481 11 6 0.000002591 0.000000409 0.000005080 12 6 -0.000003907 0.000002389 -0.000001049 13 1 -0.000003267 -0.000001193 -0.000002019 14 1 -0.000000911 -0.000000004 -0.000000063 15 1 0.000000723 0.000000677 0.000000261 16 1 0.000001504 0.000001308 0.000001399 17 16 -0.000001271 0.000027941 -0.000014332 18 8 -0.000019378 -0.000001638 0.000000479 19 8 -0.000002783 -0.000025746 -0.000002063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027941 RMS 0.000007841 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024777 RMS 0.000003960 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02895 Eigenvalues --- 0.03559 0.03868 0.04373 0.04505 0.04940 Eigenvalues --- 0.05620 0.05752 0.08011 0.08482 0.08547 Eigenvalues --- 0.08719 0.09495 0.09668 0.09931 0.10450 Eigenvalues --- 0.10644 0.10689 0.13703 0.14378 0.15113 Eigenvalues --- 0.15567 0.16563 0.20018 0.25077 0.25910 Eigenvalues --- 0.26107 0.26826 0.26916 0.27071 0.27925 Eigenvalues --- 0.28085 0.28592 0.30252 0.32567 0.34547 Eigenvalues --- 0.36374 0.43388 0.48700 0.64547 0.77297 Eigenvalues --- 0.78145 Angle between quadratic step and forces= 65.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014753 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85327 0.00001 0.00000 0.00003 0.00003 2.85330 R2 2.82113 -0.00001 0.00000 -0.00005 -0.00005 2.82109 R3 2.08720 0.00000 0.00000 -0.00001 -0.00001 2.08719 R4 3.55103 0.00001 0.00000 0.00013 0.00013 3.55116 R5 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80502 R6 2.52336 0.00000 0.00000 0.00000 0.00000 2.52336 R7 2.88505 0.00000 0.00000 -0.00001 -0.00001 2.88504 R8 2.51962 0.00000 0.00000 0.00000 0.00000 2.51962 R9 2.86193 -0.00001 0.00000 -0.00005 -0.00005 2.86189 R10 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R11 2.72881 0.00002 0.00000 0.00011 0.00011 2.72892 R12 2.53724 0.00000 0.00000 0.00001 0.00001 2.53725 R13 2.03987 0.00000 0.00000 0.00002 0.00002 2.03988 R14 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R15 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R16 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R17 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R18 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R19 3.21667 -0.00001 0.00000 -0.00011 -0.00011 3.21656 R20 2.75120 0.00002 0.00000 0.00005 0.00005 2.75125 A1 1.92256 0.00000 0.00000 0.00002 0.00002 1.92258 A2 1.97246 0.00000 0.00000 -0.00001 -0.00001 1.97246 A3 1.81547 0.00000 0.00000 -0.00007 -0.00007 1.81540 A4 1.98933 0.00000 0.00000 0.00002 0.00002 1.98935 A5 1.82949 0.00000 0.00000 0.00002 0.00002 1.82951 A6 1.92097 0.00000 0.00000 0.00001 0.00001 1.92098 A7 1.96103 0.00000 0.00000 0.00001 0.00001 1.96104 A8 2.13985 0.00000 0.00000 -0.00002 -0.00002 2.13983 A9 2.18225 0.00000 0.00000 0.00001 0.00001 2.18226 A10 1.96106 0.00000 0.00000 -0.00001 -0.00001 1.96106 A11 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A12 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A13 1.89800 0.00000 0.00000 0.00009 0.00009 1.89809 A14 1.99541 0.00000 0.00000 0.00001 0.00001 1.99541 A15 1.89137 0.00000 0.00000 -0.00005 -0.00005 1.89132 A16 2.00214 0.00000 0.00000 0.00002 0.00002 2.00216 A17 1.86395 0.00000 0.00000 -0.00006 -0.00006 1.86389 A18 1.80334 0.00000 0.00000 -0.00002 -0.00002 1.80332 A19 2.00668 0.00000 0.00000 0.00001 0.00001 2.00670 A20 2.07736 0.00000 0.00000 0.00001 0.00001 2.07737 A21 2.19883 0.00000 0.00000 -0.00003 -0.00003 2.19880 A22 2.02638 0.00000 0.00000 0.00000 0.00000 2.02638 A23 2.07123 0.00000 0.00000 0.00002 0.00002 2.07125 A24 2.18555 0.00000 0.00000 -0.00002 -0.00002 2.18553 A25 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A26 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A27 1.97303 0.00000 0.00000 0.00001 0.00001 1.97305 A28 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A29 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A30 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A31 1.69173 0.00000 0.00000 -0.00001 -0.00001 1.69172 A32 1.86875 -0.00001 0.00000 -0.00013 -0.00013 1.86861 A33 1.94223 0.00001 0.00000 0.00019 0.00019 1.94242 A34 2.03444 0.00000 0.00000 0.00002 0.00002 2.03446 D1 -0.87277 0.00000 0.00000 -0.00005 -0.00005 -0.87282 D2 2.27996 0.00000 0.00000 -0.00015 -0.00015 2.27981 D3 -3.12031 0.00000 0.00000 -0.00009 -0.00009 -3.12040 D4 0.03242 0.00000 0.00000 -0.00019 -0.00019 0.03223 D5 1.07974 0.00000 0.00000 -0.00006 -0.00006 1.07968 D6 -2.05072 0.00000 0.00000 -0.00016 -0.00016 -2.05088 D7 0.88543 0.00000 0.00000 -0.00003 -0.00003 0.88539 D8 -2.24982 0.00000 0.00000 -0.00005 -0.00005 -2.24987 D9 3.12376 0.00000 0.00000 -0.00001 -0.00001 3.12375 D10 -0.01149 0.00000 0.00000 -0.00003 -0.00003 -0.01152 D11 -1.05798 0.00000 0.00000 0.00003 0.00003 -1.05795 D12 2.08996 0.00000 0.00000 0.00001 0.00001 2.08997 D13 -1.08093 0.00000 0.00000 -0.00009 -0.00009 -1.08102 D14 0.92309 0.00000 0.00000 0.00008 0.00008 0.92316 D15 0.93816 0.00000 0.00000 -0.00009 -0.00009 0.93807 D16 2.94217 0.00000 0.00000 0.00008 0.00008 2.94225 D17 3.08441 0.00000 0.00000 -0.00005 -0.00005 3.08435 D18 -1.19476 0.00000 0.00000 0.00012 0.00012 -1.19465 D19 -0.00240 0.00000 0.00000 0.00014 0.00014 -0.00227 D20 -3.14089 0.00000 0.00000 0.00019 0.00019 -3.14070 D21 3.12773 0.00000 0.00000 0.00024 0.00024 3.12797 D22 -0.01075 0.00000 0.00000 0.00029 0.00029 -0.01046 D23 3.11991 0.00000 0.00000 0.00005 0.00005 3.11996 D24 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D25 -0.00911 0.00000 0.00000 -0.00006 -0.00006 -0.00917 D26 -3.13166 0.00000 0.00000 -0.00011 -0.00011 -3.13177 D27 0.88006 0.00000 0.00000 -0.00016 -0.00016 0.87990 D28 -3.14044 0.00000 0.00000 -0.00005 -0.00005 -3.14049 D29 -1.13994 0.00000 0.00000 -0.00010 -0.00010 -1.14004 D30 -2.26452 0.00000 0.00000 -0.00020 -0.00020 -2.26472 D31 -0.00183 0.00000 0.00000 -0.00009 -0.00009 -0.00193 D32 1.99867 0.00000 0.00000 -0.00015 -0.00015 1.99852 D33 0.00169 0.00000 0.00000 0.00010 0.00010 0.00180 D34 3.13004 0.00000 0.00000 0.00002 0.00002 3.13007 D35 -3.13651 0.00000 0.00000 0.00016 0.00016 -3.13635 D36 -0.00816 0.00000 0.00000 0.00008 0.00008 -0.00808 D37 -0.92829 0.00000 0.00000 0.00007 0.00007 -0.92822 D38 2.23869 0.00000 0.00000 0.00013 0.00013 2.23882 D39 3.09593 0.00000 0.00000 -0.00003 -0.00003 3.09590 D40 -0.02028 0.00000 0.00000 0.00002 0.00002 -0.02025 D41 1.10932 0.00000 0.00000 0.00003 0.00003 1.10935 D42 -2.00688 0.00000 0.00000 0.00008 0.00008 -2.00680 D43 0.99934 0.00000 0.00000 -0.00008 -0.00008 0.99926 D44 -1.04267 0.00000 0.00000 -0.00012 -0.00012 -1.04280 D45 3.12253 0.00000 0.00000 -0.00011 -0.00011 3.12242 D46 0.03631 0.00000 0.00000 -0.00001 -0.00001 0.03630 D47 -3.11210 0.00000 0.00000 0.00001 0.00001 -3.11209 D48 -3.13272 0.00000 0.00000 -0.00006 -0.00006 -3.13279 D49 0.00206 0.00000 0.00000 -0.00005 -0.00005 0.00201 D50 0.06203 0.00000 0.00000 0.00015 0.00015 0.06218 D51 -1.88207 0.00001 0.00000 0.00024 0.00024 -1.88183 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000533 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-7.473009D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5099 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4929 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1045 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8791 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4844 -DE/DX = 0.0 ! ! R6 R(2,12) 1.3353 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5267 -DE/DX = 0.0 ! ! R8 R(3,11) 1.3333 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5145 -DE/DX = 0.0 ! ! R10 R(4,8) 1.1084 -DE/DX = 0.0 ! ! R11 R(4,18) 1.444 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3426 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0795 -DE/DX = 0.0 ! ! R14 R(6,10) 1.083 -DE/DX = 0.0 ! ! R15 R(11,13) 1.082 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0811 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0807 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0799 -DE/DX = 0.0 ! ! R19 R(17,18) 1.7022 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4559 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.1547 -DE/DX = 0.0 ! ! A2 A(2,1,7) 113.0138 -DE/DX = 0.0 ! ! A3 A(2,1,17) 104.0188 -DE/DX = 0.0 ! ! A4 A(6,1,7) 113.9799 -DE/DX = 0.0 ! ! A5 A(6,1,17) 104.8221 -DE/DX = 0.0 ! ! A6 A(7,1,17) 110.0632 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.3586 -DE/DX = 0.0 ! ! A8 A(1,2,12) 122.6044 -DE/DX = 0.0 ! ! A9 A(3,2,12) 125.0336 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3607 -DE/DX = 0.0 ! ! A11 A(2,3,11) 125.5855 -DE/DX = 0.0 ! ! A12 A(4,3,11) 122.0535 -DE/DX = 0.0 ! ! A13 A(3,4,5) 108.7476 -DE/DX = 0.0 ! ! A14 A(3,4,8) 114.3285 -DE/DX = 0.0 ! ! A15 A(3,4,18) 108.3675 -DE/DX = 0.0 ! ! A16 A(5,4,8) 114.714 -DE/DX = 0.0 ! ! A17 A(5,4,18) 106.7967 -DE/DX = 0.0 ! ! A18 A(8,4,18) 103.3239 -DE/DX = 0.0 ! ! A19 A(4,5,6) 114.9744 -DE/DX = 0.0 ! ! A20 A(4,5,9) 119.0238 -DE/DX = 0.0 ! ! A21 A(6,5,9) 125.9837 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.1033 -DE/DX = 0.0 ! ! A23 A(1,6,10) 118.6726 -DE/DX = 0.0 ! ! A24 A(5,6,10) 125.2231 -DE/DX = 0.0 ! ! A25 A(3,11,13) 123.3897 -DE/DX = 0.0 ! ! A26 A(3,11,14) 123.5601 -DE/DX = 0.0 ! ! A27 A(13,11,14) 113.0464 -DE/DX = 0.0 ! ! A28 A(2,12,15) 123.4198 -DE/DX = 0.0 ! ! A29 A(2,12,16) 123.6087 -DE/DX = 0.0 ! ! A30 A(15,12,16) 112.9636 -DE/DX = 0.0 ! ! A31 A(1,17,18) 96.9288 -DE/DX = 0.0 ! ! A32 A(1,17,19) 107.0713 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.2816 -DE/DX = 0.0 ! ! A34 A(4,18,17) 116.5649 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -50.0059 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 130.6321 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.7808 -DE/DX = 0.0 ! ! D4 D(7,1,2,12) 1.8573 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 61.8645 -DE/DX = 0.0 ! ! D6 D(17,1,2,12) -117.4974 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 50.7314 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -128.9054 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 178.9784 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) -0.6584 -DE/DX = 0.0 ! ! D11 D(17,1,6,5) -60.6176 -DE/DX = 0.0 ! ! D12 D(17,1,6,10) 119.7456 -DE/DX = 0.0 ! ! D13 D(2,1,17,18) -61.9326 -DE/DX = 0.0 ! ! D14 D(2,1,17,19) 52.8889 -DE/DX = 0.0 ! ! D15 D(6,1,17,18) 53.7527 -DE/DX = 0.0 ! ! D16 D(6,1,17,19) 168.5742 -DE/DX = 0.0 ! ! D17 D(7,1,17,18) 176.7235 -DE/DX = 0.0 ! ! D18 D(7,1,17,19) -68.455 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -0.1378 -DE/DX = 0.0 ! ! D20 D(1,2,3,11) -179.9597 -DE/DX = 0.0 ! ! D21 D(12,2,3,4) 179.2058 -DE/DX = 0.0 ! ! D22 D(12,2,3,11) -0.6161 -DE/DX = 0.0 ! ! D23 D(1,2,12,15) 178.7576 -DE/DX = 0.0 ! ! D24 D(1,2,12,16) -0.1517 -DE/DX = 0.0 ! ! D25 D(3,2,12,15) -0.5217 -DE/DX = 0.0 ! ! D26 D(3,2,12,16) -179.431 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) 50.4235 -DE/DX = 0.0 ! ! D28 D(2,3,4,8) -179.9341 -DE/DX = 0.0 ! ! D29 D(2,3,4,18) -65.3136 -DE/DX = 0.0 ! ! D30 D(11,3,4,5) -129.7474 -DE/DX = 0.0 ! ! D31 D(11,3,4,8) -0.105 -DE/DX = 0.0 ! ! D32 D(11,3,4,18) 114.5155 -DE/DX = 0.0 ! ! D33 D(2,3,11,13) 0.097 -DE/DX = 0.0 ! ! D34 D(2,3,11,14) 179.3383 -DE/DX = 0.0 ! ! D35 D(4,3,11,13) -179.7087 -DE/DX = 0.0 ! ! D36 D(4,3,11,14) -0.4674 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) -53.1872 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) 128.2675 -DE/DX = 0.0 ! ! D39 D(8,4,5,6) 177.3835 -DE/DX = 0.0 ! ! D40 D(8,4,5,9) -1.1618 -DE/DX = 0.0 ! ! D41 D(18,4,5,6) 63.5596 -DE/DX = 0.0 ! ! D42 D(18,4,5,9) -114.9856 -DE/DX = 0.0 ! ! D43 D(3,4,18,17) 57.258 -DE/DX = 0.0 ! ! D44 D(5,4,18,17) -59.7406 -DE/DX = 0.0 ! ! D45 D(8,4,18,17) 178.9076 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) 2.0802 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) -178.3099 -DE/DX = 0.0 ! ! D48 D(9,5,6,1) -179.4918 -DE/DX = 0.0 ! ! D49 D(9,5,6,10) 0.118 -DE/DX = 0.0 ! ! D50 D(1,17,18,4) 3.554 -DE/DX = 0.0 ! ! 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THE LARGE CHUNKS RISE TO THE TOP. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 21:38:22 2018.