Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11152. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 26-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Transition_state\Exercise 3\Second butadiene frag\Exo_pdt_freq_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 0.11937 -1.2581 1.56559 C 0.41953 0.1662 1.23578 C -0.80218 0.84489 0.66447 C -1.43503 0.05178 -0.41888 C -0.67706 -1.24103 -0.70983 C -0.45972 -1.98083 0.59349 H 0.37373 -1.62788 2.55137 H 0.87899 0.73147 2.06598 H -1.11422 -1.85386 -1.52341 H -0.74959 -3.01844 0.66159 O 0.62995 -0.89637 -1.21877 S 1.60176 0.08416 -0.22331 O 1.71393 1.43614 -0.75247 C -2.53489 0.39406 -1.09056 H -2.96159 -0.20447 -1.88322 H -3.08618 1.30653 -0.90517 C -1.22564 2.03864 1.08783 H -2.0823 2.54861 0.67066 H -0.7389 2.60289 1.86955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4925 estimate D2E/DX2 ! ! R2 R(1,6) 1.3426 estimate D2E/DX2 ! ! R3 R(1,7) 1.0831 estimate D2E/DX2 ! ! R4 R(2,3) 1.5098 estimate D2E/DX2 ! ! R5 R(2,8) 1.1045 estimate D2E/DX2 ! ! R6 R(2,12) 1.8797 estimate D2E/DX2 ! ! R7 R(3,4) 1.4843 estimate D2E/DX2 ! ! R8 R(3,17) 1.3355 estimate D2E/DX2 ! ! R9 R(4,5) 1.5266 estimate D2E/DX2 ! ! R10 R(4,14) 1.3334 estimate D2E/DX2 ! ! R11 R(5,6) 1.5143 estimate D2E/DX2 ! ! R12 R(5,9) 1.1084 estimate D2E/DX2 ! ! R13 R(5,11) 1.4443 estimate D2E/DX2 ! ! R14 R(6,10) 1.0795 estimate D2E/DX2 ! ! R15 R(11,12) 1.702 estimate D2E/DX2 ! ! R16 R(12,13) 1.4562 estimate D2E/DX2 ! ! R17 R(14,15) 1.081 estimate D2E/DX2 ! ! R18 R(14,16) 1.0821 estimate D2E/DX2 ! ! R19 R(17,18) 1.0807 estimate D2E/DX2 ! ! R20 R(17,19) 1.08 estimate D2E/DX2 ! ! A1 A(2,1,6) 116.1326 estimate D2E/DX2 ! ! A2 A(2,1,7) 118.6654 estimate D2E/DX2 ! ! A3 A(6,1,7) 125.2014 estimate D2E/DX2 ! ! A4 A(1,2,3) 110.4785 estimate D2E/DX2 ! ! A5 A(1,2,8) 113.9524 estimate D2E/DX2 ! ! A6 A(1,2,12) 104.8548 estimate D2E/DX2 ! ! A7 A(3,2,8) 113.0158 estimate D2E/DX2 ! ! A8 A(3,2,12) 103.5806 estimate D2E/DX2 ! ! A9 A(8,2,12) 110.131 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.3954 estimate D2E/DX2 ! ! A11 A(2,3,17) 122.5755 estimate D2E/DX2 ! ! A12 A(4,3,17) 125.015 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.328 estimate D2E/DX2 ! ! A14 A(3,4,14) 125.6043 estimate D2E/DX2 ! ! A15 A(5,4,14) 122.0671 estimate D2E/DX2 ! ! A16 A(4,5,6) 108.72 estimate D2E/DX2 ! ! A17 A(4,5,9) 114.3485 estimate D2E/DX2 ! ! A18 A(4,5,11) 108.3229 estimate D2E/DX2 ! ! A19 A(6,5,9) 114.7231 estimate D2E/DX2 ! ! A20 A(6,5,11) 106.8561 estimate D2E/DX2 ! ! A21 A(9,5,11) 103.3087 estimate D2E/DX2 ! ! A22 A(1,6,5) 114.9651 estimate D2E/DX2 ! ! A23 A(1,6,10) 125.9836 estimate D2E/DX2 ! ! A24 A(5,6,10) 119.0344 estimate D2E/DX2 ! ! A25 A(5,11,12) 116.6208 estimate D2E/DX2 ! ! A26 A(2,12,11) 96.8939 estimate D2E/DX2 ! ! A27 A(2,12,13) 106.8577 estimate D2E/DX2 ! ! A28 A(11,12,13) 111.4896 estimate D2E/DX2 ! ! A29 A(4,14,15) 123.5607 estimate D2E/DX2 ! ! A30 A(4,14,16) 123.3936 estimate D2E/DX2 ! ! A31 A(15,14,16) 113.0423 estimate D2E/DX2 ! ! A32 A(3,17,18) 123.4192 estimate D2E/DX2 ! ! A33 A(3,17,19) 123.6109 estimate D2E/DX2 ! ! A34 A(18,17,19) 112.9617 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 50.4885 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 178.9941 estimate D2E/DX2 ! ! D3 D(6,1,2,12) -60.5119 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -129.2468 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -0.7412 estimate D2E/DX2 ! ! D6 D(7,1,2,12) 119.7528 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 1.911 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -179.603 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -178.3733 estimate D2E/DX2 ! ! D10 D(7,1,6,10) 0.1127 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -49.0501 estimate D2E/DX2 ! ! D12 D(1,2,3,17) 132.2543 estimate D2E/DX2 ! ! D13 D(8,2,3,4) -178.0627 estimate D2E/DX2 ! ! D14 D(8,2,3,17) 3.2418 estimate D2E/DX2 ! ! D15 D(12,2,3,4) 62.7736 estimate D2E/DX2 ! ! D16 D(12,2,3,17) -115.922 estimate D2E/DX2 ! ! D17 D(1,2,12,11) 53.8438 estimate D2E/DX2 ! ! D18 D(1,2,12,13) 168.8177 estimate D2E/DX2 ! ! D19 D(3,2,12,11) -62.033 estimate D2E/DX2 ! ! D20 D(3,2,12,13) 52.9409 estimate D2E/DX2 ! ! D21 D(8,2,12,11) 176.839 estimate D2E/DX2 ! ! D22 D(8,2,12,13) -68.1871 estimate D2E/DX2 ! ! D23 D(2,3,4,5) -1.2527 estimate D2E/DX2 ! ! D24 D(2,3,4,14) 179.0191 estimate D2E/DX2 ! ! D25 D(17,3,4,5) 177.4052 estimate D2E/DX2 ! ! D26 D(17,3,4,14) -2.323 estimate D2E/DX2 ! ! D27 D(2,3,17,18) 178.3073 estimate D2E/DX2 ! ! D28 D(2,3,17,19) -0.5713 estimate D2E/DX2 ! ! D29 D(4,3,17,18) -0.2201 estimate D2E/DX2 ! ! D30 D(4,3,17,19) -179.0987 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 51.0913 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -179.2616 estimate D2E/DX2 ! ! D33 D(3,4,5,11) -64.6774 estimate D2E/DX2 ! ! D34 D(14,4,5,6) -129.1695 estimate D2E/DX2 ! ! D35 D(14,4,5,9) 0.4777 estimate D2E/DX2 ! ! D36 D(14,4,5,11) 115.0619 estimate D2E/DX2 ! ! D37 D(3,4,14,15) 179.2543 estimate D2E/DX2 ! ! D38 D(3,4,14,16) -0.0236 estimate D2E/DX2 ! ! D39 D(5,4,14,15) -0.4491 estimate D2E/DX2 ! ! D40 D(5,4,14,16) -179.727 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -53.1306 estimate D2E/DX2 ! ! D42 D(4,5,6,10) 128.2706 estimate D2E/DX2 ! ! D43 D(9,5,6,1) 177.4294 estimate D2E/DX2 ! ! D44 D(9,5,6,10) -1.1695 estimate D2E/DX2 ! ! D45 D(11,5,6,1) 63.5814 estimate D2E/DX2 ! ! D46 D(11,5,6,10) -115.0174 estimate D2E/DX2 ! ! D47 D(4,5,11,12) 57.4416 estimate D2E/DX2 ! ! D48 D(6,5,11,12) -59.5333 estimate D2E/DX2 ! ! D49 D(9,5,11,12) 179.0847 estimate D2E/DX2 ! ! D50 D(5,11,12,2) 3.3314 estimate D2E/DX2 ! ! D51 D(5,11,12,13) -107.8628 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 0.119373 -1.258095 1.565594 2 6 0 0.419534 0.166199 1.235783 3 6 0 -0.802179 0.844885 0.664467 4 6 0 -1.435033 0.051782 -0.418879 5 6 0 -0.677064 -1.241034 -0.709832 6 6 0 -0.459724 -1.980832 0.593490 7 1 0 0.373726 -1.627879 2.551370 8 1 0 0.878994 0.731467 2.065978 9 1 0 -1.114217 -1.853856 -1.523409 10 1 0 -0.749588 -3.018436 0.661588 11 8 0 0.629953 -0.896372 -1.218767 12 16 0 1.601759 0.084157 -0.223314 13 8 0 1.713926 1.436136 -0.752467 14 6 0 -2.534889 0.394056 -1.090559 15 1 0 -2.961589 -0.204467 -1.883217 16 1 0 -3.086177 1.306534 -0.905170 17 6 0 -1.225639 2.038638 1.087832 18 1 0 -2.082299 2.548612 0.670659 19 1 0 -0.738895 2.602888 1.869552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492476 0.000000 3 C 2.466539 1.509834 0.000000 4 C 2.840790 2.488055 1.484303 0.000000 5 C 2.410844 2.639744 2.501082 1.526612 0.000000 6 C 1.342642 2.407359 2.847278 2.471364 1.514327 7 H 1.083139 2.225215 3.325315 3.862027 3.448079 8 H 2.187639 1.104471 2.191675 3.462832 3.743955 9 H 3.379144 3.747820 3.488176 2.225840 1.108405 10 H 2.161278 3.440704 3.863680 3.326181 2.246155 11 O 2.853805 2.682937 2.937609 2.408938 1.444334 12 S 2.683151 1.879721 2.673159 3.043255 2.680646 13 O 3.895496 2.690972 2.947552 3.455960 3.589692 14 C 4.102421 3.767280 2.507119 1.333412 2.503994 15 H 4.743075 4.614927 3.500698 2.130803 2.769541 16 H 4.791403 4.263104 2.809542 2.130061 3.511707 17 C 3.592459 2.496900 1.335516 2.502323 3.780050 18 H 4.487682 3.500632 2.131063 2.800037 4.271049 19 H 3.966888 2.771475 2.132325 3.497094 4.629555 6 7 8 9 10 6 C 0.000000 7 H 2.156968 0.000000 8 H 3.364068 2.461182 0.000000 9 H 2.219402 4.343831 4.851854 0.000000 10 H 1.079482 2.601300 4.322773 2.502681 0.000000 11 O 2.376494 3.848985 3.674429 2.012886 3.153098 12 S 3.030026 3.483964 2.486415 3.580875 3.992238 13 O 4.267555 4.701028 3.022797 4.406449 5.283149 14 C 3.575252 5.080542 4.661777 2.694212 4.231125 15 H 3.943207 5.728524 5.587682 2.502545 4.391743 16 H 4.466656 5.703453 4.988086 3.776097 5.159433 17 C 4.121546 4.259490 2.663634 4.688550 5.097284 18 H 4.811919 5.197327 3.744087 5.013267 5.724354 19 H 4.766210 4.427436 2.481605 5.613877 5.749659 11 12 13 14 15 11 O 0.000000 12 S 1.701990 0.000000 13 O 2.614006 1.456170 0.000000 14 C 3.420214 4.237925 4.387786 0.000000 15 H 3.717445 4.864435 5.082383 1.081022 0.000000 16 H 4.331369 4.892431 4.804280 1.082083 1.804223 17 C 4.168681 3.678761 3.520050 3.027238 4.107575 18 H 4.774323 4.521616 4.204071 2.819368 3.856796 19 H 4.863772 4.025265 3.775265 4.106920 5.186992 16 17 18 19 16 H 0.000000 17 C 2.823054 0.000000 18 H 2.243606 1.080728 0.000000 19 H 3.858672 1.079993 1.801395 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 0.346177 -1.011878 1.692817 2 6 0 0.470565 0.379613 1.167683 3 6 0 -0.832179 0.830151 0.551668 4 6 0 -1.385260 -0.169546 -0.395888 5 6 0 -0.485073 -1.394337 -0.537635 6 6 0 -0.159952 -1.921106 0.844392 7 1 0 0.659018 -1.213230 2.710057 8 1 0 0.874091 1.100948 1.900280 9 1 0 -0.860558 -2.157665 -1.248199 10 1 0 -0.324168 -2.966276 1.058714 11 8 0 0.763352 -0.974165 -1.130079 12 16 0 1.629368 0.236952 -0.305468 13 8 0 1.572264 1.508744 -1.012375 14 6 0 -2.529019 -0.049697 -1.070752 15 1 0 -2.895460 -0.794924 -1.762827 16 1 0 -3.180907 0.810196 -0.989956 17 6 0 -1.386315 2.013721 0.826800 18 1 0 -2.304095 2.360936 0.373926 19 1 0 -0.956399 2.730622 1.510620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3575617 1.1251800 0.9672875 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.654179946052 -1.912172068808 3.198960881960 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 0.889238716006 0.717364632995 2.206600738036 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.572590195408 1.568757476944 1.042502103485 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.617762641836 -0.320394891918 -0.748120043059 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 -0.916654566574 -2.634915254000 -1.015982129697 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 -0.302265696985 -3.630364353003 1.595669324047 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 1.245363824290 -2.292672673541 5.121266375709 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 1.651791672256 2.080489601994 3.591008602231 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 -1.626219614131 -4.077396537989 -2.358754076395 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 -0.612589567336 -5.605448641111 2.000679848167 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 O11 Shell 11 SP 6 bf 29 - 32 1.442526503861 -1.840904445489 -2.135540304696 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 S12 Shell 12 SPD 6 bf 33 - 41 3.079059029225 0.447774982147 -0.577251562015 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 O13 Shell 13 SP 6 bf 42 - 45 2.971147660181 2.851112647052 -1.913111507700 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 C14 Shell 14 SP 6 bf 46 - 49 -4.779153160368 -0.093914650706 -2.023428167466 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 H15 Shell 15 S 6 bf 50 - 50 -5.471625550565 -1.502188614994 -3.331260842788 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 51 - 51 -6.011043363630 1.531049103271 -1.870744939355 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 C17 Shell 17 SP 6 bf 52 - 55 -2.619754903358 3.805381292594 1.562425424450 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 H18 Shell 18 S 6 bf 56 - 56 -4.354107849163 4.461522010506 0.706617571301 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.807332316849 5.160127320419 2.854658161997 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8832210192 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) = -0.323431445516E-01 A.U. after 20 cycles NFock= 19 Conv=0.37D-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 -- -1.17310 -1.11249 -1.03866 -1.01193 -0.98365 Alpha occ. eigenvalues -- -0.90293 -0.86564 -0.79889 -0.78176 -0.71125 Alpha occ. eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59757 -0.55685 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 -- -1.17310 -1.11249 -1.03866 -1.01193 -0.98365 1 1 C 1S 0.19181 -0.24153 -0.09592 0.42686 -0.11566 2 1PX -0.01443 0.03928 0.01807 -0.01375 0.04572 3 1PY 0.03433 0.00994 -0.05221 -0.00738 0.12680 4 1PZ -0.08673 0.08977 0.00013 -0.06103 0.04478 5 2 C 1S 0.28140 -0.14103 -0.20696 0.26594 0.20107 6 1PX -0.00537 0.07574 0.08986 0.02284 -0.04685 7 1PY -0.03855 0.08295 -0.03855 -0.11249 0.09378 8 1PZ -0.09331 -0.01304 -0.00258 0.05528 -0.02541 9 3 C 1S 0.20811 -0.17408 -0.39797 -0.10848 0.30669 10 1PX 0.06338 0.00244 0.04078 0.13431 0.02375 11 1PY -0.05461 0.06601 -0.04554 -0.02914 0.15514 12 1PZ -0.01285 0.01275 -0.00993 0.10040 0.08412 13 4 C 1S 0.17640 -0.24557 -0.24821 -0.37130 -0.21098 14 1PX 0.07473 -0.05245 0.06458 0.10888 0.06968 15 1PY -0.00850 0.04022 -0.10361 -0.02311 0.14204 16 1PZ 0.03083 -0.02061 -0.04947 0.08993 0.09333 17 5 C 1S 0.22307 -0.33490 0.13694 -0.14067 -0.26820 18 1PX 0.06500 -0.04775 0.18589 0.03218 0.13068 19 1PY 0.07524 -0.04846 -0.00545 -0.08748 0.04246 20 1PZ 0.03672 -0.04553 -0.08282 0.13451 -0.07833 21 6 C 1S 0.17454 -0.27817 0.00420 0.27863 -0.29860 22 1PX 0.01865 -0.01297 0.01448 0.06888 0.02396 23 1PY 0.08758 -0.09818 -0.02307 0.08296 -0.02204 24 1PZ -0.02534 0.03636 -0.06042 0.12469 0.02449 25 7 H 1S 0.04954 -0.06917 -0.03801 0.16713 -0.03782 26 8 H 1S 0.08823 -0.03145 -0.09493 0.10492 0.10553 27 9 H 1S 0.05763 -0.11253 0.05399 -0.08254 -0.13249 28 10 H 1S 0.04177 -0.08243 0.00555 0.09626 -0.12674 29 11 O 1S 0.30021 -0.21735 0.60764 -0.26344 0.34159 30 1PX -0.03636 0.12764 -0.06662 0.07583 0.07677 31 1PY 0.08894 0.06052 0.01317 -0.00489 0.07214 32 1PZ 0.11962 -0.08272 0.10007 -0.00299 0.02995 33 12 S 1S 0.52364 0.27505 0.07017 0.03552 0.07390 34 1PX -0.16325 0.03956 -0.04700 -0.00409 -0.08659 35 1PY 0.12009 0.25519 -0.13300 0.00399 -0.14197 36 1PZ -0.07162 -0.13717 -0.08713 0.10376 0.03375 37 1D 0 -0.00829 -0.00735 -0.00669 0.00903 0.00450 38 1D+1 -0.00549 0.00405 0.01464 -0.01370 0.00130 39 1D-1 -0.03142 -0.04395 0.01405 -0.00093 0.03556 40 1D+2 -0.03528 -0.04711 -0.00392 0.00564 0.01545 41 1D-2 0.01248 -0.00649 0.01876 -0.00323 0.00994 42 13 O 1S 0.39599 0.50359 -0.05789 -0.05223 -0.24435 43 1PX -0.01970 0.01372 -0.00398 0.00035 -0.02216 44 1PY -0.20441 -0.19320 -0.00619 0.01433 0.03716 45 1PZ 0.11579 0.10841 -0.02556 0.01057 -0.02385 46 14 C 1S 0.04764 -0.10521 -0.19953 -0.38182 -0.23703 47 1PX 0.03673 -0.05673 -0.05799 -0.10691 -0.06234 48 1PY -0.00377 0.01349 -0.02030 0.00673 0.05325 49 1PZ 0.01884 -0.03122 -0.05768 -0.05819 -0.01887 50 15 H 1S 0.01486 -0.03807 -0.05940 -0.14491 -0.11210 51 16 H 1S 0.01416 -0.03205 -0.08985 -0.14787 -0.06663 52 17 C 1S 0.06570 -0.06145 -0.30825 -0.13084 0.34950 53 1PX 0.02853 -0.01125 -0.04582 0.01717 0.06691 54 1PY -0.04289 0.04159 0.11321 0.04130 -0.08181 55 1PZ -0.00971 0.00934 0.02805 0.04018 -0.00301 56 18 H 1S 0.01792 -0.02247 -0.11703 -0.07443 0.11920 57 19 H 1S 0.02311 -0.01704 -0.10989 -0.03152 0.14801 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.86564 -0.79889 -0.78176 -0.71125 1 1 C 1S -0.12275 0.29728 -0.19203 -0.15758 -0.23566 2 1PX -0.06968 -0.02614 -0.07713 0.05052 -0.09910 3 1PY -0.14567 -0.21974 -0.17954 0.02751 -0.05267 4 1PZ -0.03852 0.02912 -0.13142 -0.05501 -0.14961 5 2 C 1S -0.25261 -0.25437 -0.25931 0.11551 0.14289 6 1PX -0.09558 0.02434 -0.01092 0.20797 -0.15188 7 1PY 0.07595 -0.09353 -0.00390 0.09293 0.20947 8 1PZ -0.00894 0.07453 -0.23600 -0.02852 -0.07939 9 3 C 1S 0.13953 -0.08592 0.09970 -0.23476 0.21488 10 1PX -0.09630 -0.17243 -0.08278 0.06606 0.15746 11 1PY 0.17007 0.16599 -0.07852 0.21314 -0.01742 12 1PZ 0.03819 0.00585 -0.14138 0.11826 0.08786 13 4 C 1S -0.13216 -0.09612 0.13745 -0.23197 -0.18931 14 1PX 0.15860 -0.21550 0.08371 -0.11197 -0.07976 15 1PY -0.04395 0.11017 0.06660 -0.15644 0.15076 16 1PZ 0.09123 -0.06170 0.12446 -0.15735 0.06716 17 5 C 1S 0.29188 -0.27859 -0.07673 0.18796 -0.12187 18 1PX 0.05389 0.08597 -0.09178 -0.02580 0.15027 19 1PY -0.10962 -0.05324 0.03734 -0.19392 -0.17940 20 1PZ 0.03072 0.04269 0.22875 0.00991 0.10690 21 6 C 1S 0.24430 0.25828 0.20502 0.09709 0.25347 22 1PX -0.04700 0.09449 -0.03852 -0.04092 -0.04550 23 1PY -0.05025 -0.01289 -0.04209 -0.09848 -0.17996 24 1PZ -0.11033 0.22343 -0.01759 -0.16540 -0.06190 25 7 H 1S -0.07065 0.16941 -0.15578 -0.09619 -0.21028 26 8 H 1S -0.10406 -0.11229 -0.21294 0.12255 0.08040 27 9 H 1S 0.14462 -0.12889 -0.11378 0.16719 -0.05045 28 10 H 1S 0.13020 0.14226 0.11794 0.08612 0.22392 29 11 O 1S -0.03293 0.24655 -0.16073 -0.17595 0.11018 30 1PX -0.16619 0.16554 0.25341 0.01013 0.05152 31 1PY -0.14518 0.05295 0.23312 -0.01073 -0.10414 32 1PZ -0.00936 -0.02287 0.10504 0.08416 -0.02103 33 12 S 1S -0.21734 -0.00731 0.33793 0.32136 -0.14075 34 1PX 0.08161 0.04181 -0.06313 -0.02663 -0.02121 35 1PY 0.12363 -0.07123 -0.15108 -0.02293 0.03157 36 1PZ -0.08431 -0.14071 -0.05564 0.14784 0.01518 37 1D 0 -0.01349 -0.00604 -0.00529 0.01009 -0.00384 38 1D+1 0.00538 0.02055 0.01412 -0.01429 -0.00829 39 1D-1 -0.03019 0.00417 0.03047 0.01157 0.00746 40 1D+2 -0.01430 -0.01938 0.00573 0.00795 -0.00060 41 1D-2 -0.01014 0.01323 0.01610 -0.00288 -0.00888 42 13 O 1S 0.26462 0.07050 -0.32552 -0.28461 0.10181 43 1PX 0.01747 0.01590 -0.02103 -0.00547 -0.01506 44 1PY 0.00724 -0.02032 -0.10764 -0.07508 0.07272 45 1PZ -0.00593 -0.03420 0.01740 0.08614 -0.01554 46 14 C 1S -0.34430 0.26685 -0.15440 0.18245 0.19668 47 1PX -0.02561 -0.05471 0.06221 -0.11297 -0.19229 48 1PY 0.00381 0.04888 0.02782 -0.04975 0.06931 49 1PZ -0.01145 -0.00269 0.06757 -0.10021 -0.07221 50 15 H 1S -0.15034 0.11528 -0.12063 0.16473 0.13536 51 16 H 1S -0.14334 0.16643 -0.07916 0.10403 0.18411 52 17 C 1S 0.35692 0.25821 -0.04413 0.22980 -0.22849 53 1PX 0.01830 -0.05801 -0.02382 -0.01110 0.14637 54 1PY -0.02967 0.02769 -0.04963 0.15083 -0.19084 55 1PZ -0.00110 -0.01477 -0.05577 0.06190 -0.00926 56 18 H 1S 0.14636 0.15921 -0.00999 0.13138 -0.21013 57 19 H 1S 0.15722 0.11117 -0.06635 0.18522 -0.15602 11 12 13 14 15 O O O O O Eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59757 -0.55685 1 1 C 1S -0.00905 -0.06905 -0.12736 -0.07229 -0.03175 2 1PX -0.04092 -0.12189 0.06592 -0.08608 0.08246 3 1PY 0.10142 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0.07603 -0.15402 -0.03450 -0.30896 24 1PZ -0.13272 -0.06234 -0.12436 0.30440 -0.00200 25 7 H 1S -0.21427 -0.13994 -0.14545 -0.10112 0.21358 26 8 H 1S -0.19357 0.05854 0.21350 0.02078 0.03603 27 9 H 1S -0.17244 -0.06862 -0.11853 -0.20886 -0.01398 28 10 H 1S -0.28088 -0.02014 0.15039 0.08982 0.21572 29 11 O 1S -0.12988 0.08880 0.09064 -0.00584 -0.06458 30 1PX -0.13094 0.34387 0.07764 -0.30162 -0.07710 31 1PY -0.04530 0.25992 -0.11968 0.03294 0.24047 32 1PZ 0.21838 -0.04084 0.02525 -0.02792 0.04308 33 12 S 1S -0.06510 -0.17145 -0.07357 -0.07256 -0.07173 34 1PX -0.06026 -0.04580 0.00040 -0.12765 -0.17950 35 1PY -0.02617 -0.18228 -0.01507 0.14668 -0.04728 36 1PZ 0.07941 -0.22559 0.16216 0.16927 -0.04238 37 1D 0 -0.00980 0.00570 0.01196 -0.00492 0.00675 38 1D+1 -0.01176 0.02849 -0.01782 -0.01209 0.02071 39 1D-1 -0.01427 0.03642 0.01626 0.00505 0.02464 40 1D+2 0.00792 -0.00190 -0.00196 0.02111 0.02562 41 1D-2 0.01021 0.02312 0.00163 -0.02138 -0.00467 42 13 O 1S 0.12267 0.19856 0.15865 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0.00000 0.00000 0.00000 41 42 43 44 45 41 1D-2 0.09764 42 13 O 1S 0.00000 1.88315 43 1PX 0.00000 0.00000 1.73718 44 1PY 0.00000 0.00000 0.00000 1.40789 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.62462 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.12109 47 1PX 0.00000 1.03324 48 1PY 0.00000 0.00000 1.12315 49 1PZ 0.00000 0.00000 0.00000 1.03550 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.84309 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.83925 52 17 C 1S 0.00000 1.12049 53 1PX 0.00000 0.00000 1.10784 54 1PY 0.00000 0.00000 0.00000 1.04004 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.08958 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83733 57 19 H 1S 0.00000 0.83919 Gross orbital populations: 1 1 1 C 1S 1.10952 2 1PX 0.99176 3 1PY 0.94930 4 1PZ 1.04495 5 2 C 1S 1.13417 6 1PX 1.09040 7 1PY 1.05870 8 1PZ 1.13048 9 3 C 1S 1.08589 10 1PX 0.92678 11 1PY 0.95272 12 1PZ 0.94930 13 4 C 1S 1.10897 14 1PX 0.97836 15 1PY 0.97741 16 1PZ 0.98106 17 5 C 1S 1.10024 18 1PX 0.81764 19 1PY 0.97516 20 1PZ 0.95051 21 6 C 1S 1.12905 22 1PX 1.03427 23 1PY 1.07423 24 1PZ 1.01294 25 7 H 1S 0.85036 26 8 H 1S 0.82106 27 9 H 1S 0.85104 28 10 H 1S 0.83579 29 11 O 1S 1.88041 30 1PX 1.42260 31 1PY 1.62658 32 1PZ 1.64285 33 12 S 1S 1.85390 34 1PX 1.02944 35 1PY 0.77190 36 1PZ 0.80367 37 1D 0 0.06432 38 1D+1 0.05042 39 1D-1 0.06979 40 1D+2 0.08181 41 1D-2 0.09764 42 13 O 1S 1.88315 43 1PX 1.73718 44 1PY 1.40789 45 1PZ 1.62462 46 14 C 1S 1.12109 47 1PX 1.03324 48 1PY 1.12315 49 1PZ 1.03550 50 15 H 1S 0.84309 51 16 H 1S 0.83925 52 17 C 1S 1.12049 53 1PX 1.10784 54 1PY 1.04004 55 1PZ 1.08958 56 18 H 1S 0.83733 57 19 H 1S 0.83919 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095521 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.413740 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.914689 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.045793 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843555 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250486 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850359 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821064 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851043 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.835789 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572435 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.822885 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.652843 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.312983 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843090 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839248 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.357954 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837329 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.839195 Mulliken charges: 1 1 C -0.095521 2 C -0.413740 3 C 0.085311 4 C -0.045793 5 C 0.156445 6 C -0.250486 7 H 0.149641 8 H 0.178936 9 H 0.148957 10 H 0.164211 11 O -0.572435 12 S 1.177115 13 O -0.652843 14 C -0.312983 15 H 0.156910 16 H 0.160752 17 C -0.357954 18 H 0.162671 19 H 0.160805 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054121 2 C -0.234804 3 C 0.085311 4 C -0.045793 5 C 0.305401 6 C -0.086275 11 O -0.572435 12 S 1.177115 13 O -0.652843 14 C 0.004679 17 C -0.034478 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7519 Y= -1.5061 Z= 3.4679 Tot= 3.8549 N-N= 3.528832210192D+02 E-N=-6.338412103551D+02 KE=-3.453726135869D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173096 -0.999082 2 O -1.112487 -0.981180 3 O -1.038664 -0.956226 4 O -1.011928 -1.000552 5 O -0.983650 -0.946544 6 O -0.902934 -0.878588 7 O -0.865635 -0.847375 8 O -0.798892 -0.727840 9 O -0.781765 -0.749969 10 O -0.711253 -0.715708 11 O -0.645824 -0.621756 12 O -0.637416 -0.551193 13 O -0.612840 -0.594913 14 O -0.597575 -0.545201 15 O -0.556855 -0.514594 16 O -0.547882 -0.456042 17 O -0.527907 -0.491688 18 O -0.518986 -0.510551 19 O -0.504747 -0.471608 20 O -0.494085 -0.420190 21 O -0.472677 -0.400296 22 O -0.466957 -0.399048 23 O -0.452831 -0.421823 24 O -0.433211 -0.421767 25 O -0.409315 -0.345897 26 O -0.397336 -0.289718 27 O -0.387827 -0.366193 28 O -0.359942 -0.363845 29 O -0.321812 -0.279242 30 V -0.009069 -0.213040 31 V -0.001552 -0.249595 32 V 0.017745 -0.190479 33 V 0.034634 -0.195782 34 V 0.041525 -0.142046 35 V 0.063436 -0.236778 36 V 0.113919 -0.216595 37 V 0.116395 -0.147271 38 V 0.127107 -0.230150 39 V 0.135547 -0.201912 40 V 0.136106 -0.215300 41 V 0.148376 -0.241371 42 V 0.183348 -0.238108 43 V 0.188897 -0.256780 44 V 0.201564 -0.211830 45 V 0.202719 -0.185708 46 V 0.203933 -0.171164 47 V 0.204267 -0.195819 48 V 0.206967 -0.171001 49 V 0.209756 -0.162862 50 V 0.211860 -0.216267 51 V 0.213563 -0.224538 52 V 0.221276 -0.246533 53 V 0.223958 -0.241737 54 V 0.228132 -0.129269 55 V 0.232127 -0.121850 56 V 0.235230 -0.247620 57 V 0.267517 -0.036190 Total kinetic energy from orbitals=-3.453726135869D+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 -0.000049592 0.000064558 -0.000013070 2 6 0.000000865 0.000053642 -0.000031072 3 6 -0.000095625 0.000226165 0.000065954 4 6 -0.000092300 0.000110002 -0.000090781 5 6 0.000049232 0.000050865 -0.000033554 6 6 -0.000051946 0.000073730 -0.000035334 7 1 -0.000012189 0.000014359 -0.000013354 8 1 0.000000437 0.000004353 -0.000004231 9 1 0.000009927 0.000010458 0.000000018 10 1 -0.000006568 0.000019134 -0.000004839 11 8 0.000065981 -0.000058392 0.000045690 12 16 0.000146294 0.000099656 0.000005451 13 8 0.000088211 -0.000266406 -0.000146690 14 6 0.000051422 -0.000032530 0.000112266 15 1 0.000001522 -0.000000392 0.000010965 16 1 0.000023847 -0.000040978 0.000010301 17 6 -0.000103634 -0.000250217 0.000108268 18 1 0.000000093 -0.000034406 0.000021555 19 1 -0.000025977 -0.000043601 -0.000007542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266406 RMS 0.000080622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000339775 RMS 0.000101045 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 --- 0.01911 0.02063 0.02942 0.02943 0.02970 Eigenvalues --- 0.02970 0.04927 0.05168 0.05389 0.06953 Eigenvalues --- 0.08018 0.08268 0.10585 0.11366 0.12622 Eigenvalues --- 0.14127 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 --- 0.31002 0.31956 0.32770 0.33193 0.33870 Eigenvalues --- 0.35618 0.35744 0.35871 0.35907 0.35995 Eigenvalues --- 0.36057 0.37370 0.51696 0.58222 0.58707 Eigenvalues --- 0.93236 RFO step: Lambda=-1.70581515D-05 EMin= 8.59049664D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00601454 RMS(Int)= 0.00001372 Iteration 2 RMS(Cart)= 0.00002285 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 2.82037 -0.00009 0.00000 -0.00024 -0.00024 2.82013 R2 2.53723 -0.00007 0.00000 0.00008 0.00008 2.53731 R3 2.04684 -0.00002 0.00000 -0.00006 -0.00006 2.04678 R4 2.85317 0.00005 0.00000 0.00012 0.00012 2.85329 R5 2.08715 0.00000 0.00000 0.00000 0.00000 2.08714 R6 3.55216 0.00027 0.00000 0.00135 0.00135 3.55351 R7 2.80493 -0.00003 0.00000 -0.00012 -0.00012 2.80481 R8 2.52376 -0.00021 0.00000 -0.00037 -0.00037 2.52339 R9 2.88488 0.00004 0.00000 0.00015 0.00015 2.88503 R10 2.51978 -0.00015 0.00000 -0.00025 -0.00025 2.51953 R11 2.86166 -0.00012 0.00000 -0.00012 -0.00012 2.86155 R12 2.09458 -0.00001 0.00000 -0.00003 -0.00003 2.09455 R13 2.72940 0.00002 0.00000 -0.00012 -0.00012 2.72927 R14 2.03992 -0.00002 0.00000 -0.00005 -0.00005 2.03988 R15 3.21630 0.00000 0.00000 -0.00034 -0.00034 3.21596 R16 2.75176 -0.00019 0.00000 -0.00020 -0.00020 2.75156 R17 2.04284 -0.00001 0.00000 -0.00002 -0.00002 2.04281 R18 2.04484 -0.00004 0.00000 -0.00013 -0.00013 2.04471 R19 2.04228 -0.00002 0.00000 -0.00007 -0.00007 2.04221 R20 2.04089 -0.00004 0.00000 -0.00011 -0.00011 2.04078 A1 2.02690 0.00003 0.00000 -0.00017 -0.00017 2.02673 A2 2.07110 -0.00002 0.00000 0.00005 0.00005 2.07115 A3 2.18518 -0.00001 0.00000 0.00011 0.00012 2.18529 A4 1.92821 -0.00017 0.00000 -0.00227 -0.00227 1.92595 A5 1.98884 0.00003 0.00000 -0.00025 -0.00025 1.98859 A6 1.83006 -0.00013 0.00000 -0.00087 -0.00087 1.82919 A7 1.97250 -0.00003 0.00000 -0.00005 -0.00005 1.97244 A8 1.80782 0.00030 0.00000 0.00347 0.00347 1.81129 A9 1.92215 0.00001 0.00000 0.00031 0.00031 1.92246 A10 1.96167 -0.00001 0.00000 -0.00006 -0.00007 1.96160 A11 2.13935 0.00004 0.00000 0.00025 0.00024 2.13958 A12 2.18192 -0.00003 0.00000 -0.00002 -0.00003 2.18189 A13 1.96049 0.00001 0.00000 0.00008 0.00008 1.96057 A14 2.19221 -0.00002 0.00000 -0.00009 -0.00010 2.19211 A15 2.13047 0.00001 0.00000 0.00004 0.00003 2.13050 A16 1.89752 -0.00014 0.00000 -0.00076 -0.00076 1.89676 A17 1.99576 0.00000 0.00000 -0.00008 -0.00008 1.99568 A18 1.89059 0.00027 0.00000 0.00154 0.00154 1.89213 A19 2.00230 0.00003 0.00000 -0.00001 -0.00001 2.00228 A20 1.86499 -0.00012 0.00000 -0.00037 -0.00037 1.86462 A21 1.80308 -0.00003 0.00000 -0.00017 -0.00017 1.80291 A22 2.00652 0.00002 0.00000 0.00011 0.00011 2.00663 A23 2.19883 0.00000 0.00000 -0.00002 -0.00002 2.19881 A24 2.07754 -0.00002 0.00000 -0.00011 -0.00011 2.07743 A25 2.03542 0.00006 0.00000 -0.00008 -0.00008 2.03533 A26 1.69112 -0.00008 0.00000 -0.00002 -0.00002 1.69109 A27 1.86502 0.00034 0.00000 0.00240 0.00240 1.86742 A28 1.94586 -0.00015 0.00000 -0.00082 -0.00082 1.94504 A29 2.15654 0.00001 0.00000 0.00003 0.00003 2.15657 A30 2.15362 -0.00002 0.00000 -0.00010 -0.00010 2.15353 A31 1.97296 0.00001 0.00000 0.00007 0.00007 1.97303 A32 2.15407 -0.00001 0.00000 -0.00004 -0.00004 2.15403 A33 2.15742 -0.00001 0.00000 -0.00005 -0.00005 2.15737 A34 1.97155 0.00002 0.00000 0.00012 0.00012 1.97167 D1 0.88119 0.00012 0.00000 0.00148 0.00147 0.88267 D2 3.12404 -0.00003 0.00000 -0.00076 -0.00076 3.12327 D3 -1.05613 -0.00008 0.00000 -0.00111 -0.00111 -1.05724 D4 -2.25578 0.00013 0.00000 0.00242 0.00242 -2.25336 D5 -0.01294 -0.00003 0.00000 0.00019 0.00019 -0.01275 D6 2.09008 -0.00008 0.00000 -0.00016 -0.00016 2.08992 D7 0.03335 0.00002 0.00000 0.00136 0.00136 0.03471 D8 -3.13466 0.00001 0.00000 0.00076 0.00076 -3.13391 D9 -3.11320 0.00001 0.00000 0.00034 0.00034 -3.11286 D10 0.00197 0.00000 0.00000 -0.00026 -0.00026 0.00171 D11 -0.85609 -0.00014 0.00000 -0.00529 -0.00528 -0.86137 D12 2.30827 -0.00017 0.00000 -0.01263 -0.01263 2.29564 D13 -3.10778 -0.00002 0.00000 -0.00298 -0.00298 -3.11076 D14 0.05658 -0.00006 0.00000 -0.01032 -0.01032 0.04626 D15 1.09561 -0.00021 0.00000 -0.00548 -0.00548 1.09013 D16 -2.02322 -0.00024 0.00000 -0.01282 -0.01282 -2.03605 D17 0.93975 0.00003 0.00000 0.00020 0.00020 0.93995 D18 2.94642 -0.00007 0.00000 -0.00004 -0.00004 2.94639 D19 -1.08268 0.00014 0.00000 0.00163 0.00163 -1.08105 D20 0.92399 0.00005 0.00000 0.00139 0.00139 0.92539 D21 3.08642 0.00000 0.00000 -0.00046 -0.00046 3.08596 D22 -1.19009 -0.00010 0.00000 -0.00070 -0.00070 -1.19079 D23 -0.02186 0.00007 0.00000 0.00547 0.00547 -0.01639 D24 3.12447 0.00003 0.00000 -0.00059 -0.00059 3.12389 D25 3.09631 0.00011 0.00000 0.01303 0.01303 3.10933 D26 -0.04054 0.00007 0.00000 0.00697 0.00697 -0.03357 D27 3.11205 0.00005 0.00000 0.00500 0.00500 3.11705 D28 -0.00997 0.00000 0.00000 0.00330 0.00330 -0.00667 D29 -0.00384 0.00000 0.00000 -0.00329 -0.00329 -0.00713 D30 -3.12586 -0.00005 0.00000 -0.00499 -0.00499 -3.13085 D31 0.89171 0.00004 0.00000 -0.00263 -0.00263 0.88909 D32 -3.12870 -0.00004 0.00000 -0.00336 -0.00337 -3.13207 D33 -1.12883 0.00011 0.00000 -0.00261 -0.00261 -1.13145 D34 -2.25443 0.00009 0.00000 0.00318 0.00319 -2.25125 D35 0.00834 0.00000 0.00000 0.00245 0.00245 0.01078 D36 2.00821 0.00015 0.00000 0.00320 0.00320 2.01141 D37 3.12858 0.00003 0.00000 0.00350 0.00349 3.13207 D38 -0.00041 0.00001 0.00000 0.00293 0.00293 0.00252 D39 -0.00784 -0.00002 0.00000 -0.00312 -0.00312 -0.01095 D40 -3.13683 -0.00004 0.00000 -0.00368 -0.00368 -3.14051 D41 -0.92730 -0.00011 0.00000 -0.00135 -0.00135 -0.92866 D42 2.23874 -0.00010 0.00000 -0.00080 -0.00080 2.23795 D43 3.09673 -0.00001 0.00000 -0.00057 -0.00057 3.09615 D44 -0.02041 0.00000 0.00000 -0.00002 -0.00002 -0.02043 D45 1.10971 0.00008 0.00000 -0.00013 -0.00013 1.10958 D46 -2.00743 0.00009 0.00000 0.00043 0.00043 -2.00700 D47 1.00254 -0.00014 0.00000 -0.00099 -0.00100 1.00155 D48 -1.03905 -0.00006 0.00000 -0.00070 -0.00070 -1.03975 D49 3.12562 -0.00002 0.00000 -0.00043 -0.00043 3.12519 D50 0.05814 0.00001 0.00000 0.00057 0.00057 0.05871 D51 -1.88256 -0.00029 0.00000 -0.00186 -0.00186 -1.88442 Item Value Threshold Converged? Maximum Force 0.000340 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.018274 0.001800 NO RMS Displacement 0.006014 0.001200 NO Predicted change in Energy=-8.538935D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119252 -1.253951 1.565375 2 6 0 0.422236 0.168897 1.232499 3 6 0 -0.800684 0.846636 0.662480 4 6 0 -1.432170 0.054451 -0.422248 5 6 0 -0.676352 -1.240334 -0.710437 6 6 0 -0.461761 -1.977347 0.594845 7 1 0 0.372385 -1.622000 2.552081 8 1 0 0.882500 0.734912 2.061737 9 1 0 -1.114587 -1.854087 -1.522708 10 1 0 -0.754415 -3.013985 0.665289 11 8 0 0.632061 -0.901156 -1.219284 12 16 0 1.605645 0.079634 -0.226134 13 8 0 1.723556 1.428488 -0.761683 14 6 0 -2.532877 0.395831 -1.092720 15 1 0 -2.960418 -0.203400 -1.884372 16 1 0 -3.084401 1.308003 -0.906917 17 6 0 -1.230998 2.034976 1.093482 18 1 0 -2.091250 2.542093 0.680329 19 1 0 -0.747750 2.596719 1.879086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492348 0.000000 3 C 2.464542 1.509895 0.000000 4 C 2.840681 2.487992 1.484239 0.000000 5 C 2.410911 2.639665 2.501161 1.526690 0.000000 6 C 1.342686 2.407160 2.845053 2.470703 1.514265 7 H 1.083109 2.225106 3.322777 3.861805 3.448122 8 H 2.187350 1.104469 2.191692 3.462789 3.743871 9 H 3.379168 3.747727 3.488193 2.225846 1.108389 10 H 2.161288 3.440490 3.860899 3.325265 2.246009 11 O 2.853378 2.683334 2.940846 2.410291 1.444269 12 S 2.682782 1.880435 2.677377 3.044243 2.680369 13 O 3.896726 2.693838 2.956109 3.458584 3.589540 14 C 4.101346 3.767072 2.506879 1.333278 2.503969 15 H 4.742234 4.614741 3.500498 2.130689 2.769533 16 H 4.789492 4.262765 2.809134 2.129828 3.511599 17 C 3.586489 2.496950 1.335322 2.502077 3.780134 18 H 4.481023 3.500651 2.130833 2.799718 4.271173 19 H 3.959516 2.771509 2.132070 3.496812 4.629655 6 7 8 9 10 6 C 0.000000 7 H 2.157046 0.000000 8 H 3.363802 2.460832 0.000000 9 H 2.219325 4.343830 4.851755 0.000000 10 H 1.079457 2.601400 4.322475 2.502483 0.000000 11 O 2.376068 3.848408 3.674853 2.012691 3.152456 12 S 3.029744 3.483528 2.487304 3.580509 3.991866 13 O 4.267961 4.702358 3.026569 4.405623 5.283196 14 C 3.573425 5.079052 4.661585 2.694173 4.228519 15 H 3.941661 5.727314 5.587507 2.502531 4.389375 16 H 4.463973 5.700786 4.987750 3.776001 5.155604 17 C 4.115714 4.251097 2.663561 4.688584 5.089449 18 H 4.804984 5.187737 3.743979 5.013346 5.714661 19 H 4.759532 4.416471 2.481412 5.613951 5.740501 11 12 13 14 15 11 O 0.000000 12 S 1.701812 0.000000 13 O 2.613045 1.456064 0.000000 14 C 3.422722 4.240085 4.392401 0.000000 15 H 3.719558 4.866086 5.085578 1.081010 0.000000 16 H 4.334749 4.895804 4.811659 1.082016 1.804198 17 C 4.176213 3.689349 3.541025 3.026741 4.107169 18 H 4.783400 4.533476 4.227560 2.818719 3.856278 19 H 4.872259 4.038086 3.800761 4.106363 5.186538 16 17 18 19 16 H 0.000000 17 C 2.822267 0.000000 18 H 2.242472 1.080692 0.000000 19 H 3.857789 1.079934 1.801386 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 0.339909 -0.998444 1.699236 2 6 0 0.463828 0.389894 1.166069 3 6 0 -0.838917 0.831432 0.543427 4 6 0 -1.381944 -0.173621 -0.404181 5 6 0 -0.477737 -1.396922 -0.533512 6 6 0 -0.160062 -1.913950 0.853846 7 1 0 0.647304 -1.192600 2.719499 8 1 0 0.861448 1.116638 1.896544 9 1 0 -0.847493 -2.165613 -1.241269 10 1 0 -0.323709 -2.957982 1.073946 11 8 0 0.773771 -0.979048 -1.120898 12 16 0 1.632351 0.239277 -0.299504 13 8 0 1.579231 1.504627 -1.017967 14 6 0 -2.523669 -0.062244 -1.083656 15 1 0 -2.884338 -0.812514 -1.773291 16 1 0 -3.179790 0.794902 -1.009059 17 6 0 -1.405464 2.008663 0.819531 18 1 0 -2.325700 2.347414 0.365320 19 1 0 -0.985019 2.727852 1.506736 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3589938 1.1216408 0.9667440 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 352.8245113526 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:\Transition_state\Exercise 3\Second butadiene frag\Exo_pdt_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002510 0.002426 -0.001590 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) = -0.323537065769E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-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 -0.000093999 -0.000114679 -0.000000069 2 6 0.000140959 0.000211175 -0.000241029 3 6 0.000048341 0.000001614 0.000073964 4 6 -0.000009004 -0.000115100 0.000072803 5 6 0.000062426 0.000083060 -0.000118944 6 6 0.000031574 -0.000036321 0.000048021 7 1 -0.000001095 -0.000010240 -0.000008002 8 1 0.000053423 0.000039624 -0.000082980 9 1 -0.000004327 0.000010544 -0.000020199 10 1 -0.000008737 0.000000353 0.000005857 11 8 -0.000072855 -0.000002641 0.000020052 12 16 -0.000007948 0.000154885 0.000230874 13 8 -0.000045479 -0.000237937 -0.000011182 14 6 -0.000036411 0.000002527 -0.000017404 15 1 0.000010737 0.000010832 -0.000026326 16 1 0.000018461 0.000020658 -0.000028627 17 6 -0.000118214 -0.000050195 0.000150033 18 1 0.000017610 0.000018089 -0.000017457 19 1 0.000014536 0.000013752 -0.000029384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241029 RMS 0.000083762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219987 RMS 0.000049722 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= 3.11D-02 DXNew= 5.0454D-01 9.3409D-02 Trust test= 1.24D+00 RLast= 3.11D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00634 0.01204 0.01257 0.01297 0.01767 Eigenvalues --- 0.01906 0.02068 0.02942 0.02956 0.02970 Eigenvalues --- 0.03059 0.04955 0.05273 0.05362 0.07036 Eigenvalues --- 0.07707 0.08235 0.10415 0.11293 0.12082 Eigenvalues --- 0.13431 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.18317 0.20707 0.22688 Eigenvalues --- 0.24997 0.25029 0.28306 0.28585 0.29781 Eigenvalues --- 0.31331 0.32102 0.32773 0.33196 0.34131 Eigenvalues --- 0.35618 0.35752 0.35874 0.35909 0.35995 Eigenvalues --- 0.36059 0.37471 0.51661 0.58387 0.59003 Eigenvalues --- 0.93064 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-8.64262446D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31451 -0.31451 Iteration 1 RMS(Cart)= 0.00482095 RMS(Int)= 0.00000605 Iteration 2 RMS(Cart)= 0.00001008 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82013 0.00015 -0.00008 0.00062 0.00054 2.82067 R2 2.53731 -0.00003 0.00003 0.00004 0.00006 2.53737 R3 2.04678 0.00000 -0.00002 -0.00001 -0.00003 2.04675 R4 2.85329 -0.00004 0.00004 -0.00023 -0.00019 2.85310 R5 2.08714 -0.00002 0.00000 -0.00008 -0.00008 2.08707 R6 3.55351 -0.00018 0.00042 -0.00115 -0.00072 3.55279 R7 2.80481 0.00006 -0.00004 0.00027 0.00023 2.80504 R8 2.52339 0.00004 -0.00012 0.00013 0.00002 2.52341 R9 2.88503 -0.00002 0.00005 -0.00002 0.00002 2.88505 R10 2.51953 0.00005 -0.00008 0.00013 0.00005 2.51958 R11 2.86155 0.00003 -0.00004 0.00030 0.00026 2.86181 R12 2.09455 0.00001 -0.00001 0.00005 0.00004 2.09459 R13 2.72927 -0.00008 -0.00004 -0.00040 -0.00044 2.72884 R14 2.03988 0.00000 -0.00001 0.00001 0.00000 2.03988 R15 3.21596 0.00003 -0.00011 -0.00009 -0.00019 3.21576 R16 2.75156 -0.00022 -0.00006 -0.00029 -0.00036 2.75120 R17 2.04281 0.00001 -0.00001 0.00003 0.00003 2.04284 R18 2.04471 0.00000 -0.00004 0.00002 -0.00002 2.04470 R19 2.04221 0.00000 -0.00002 0.00001 -0.00001 2.04220 R20 2.04078 -0.00001 -0.00003 -0.00002 -0.00005 2.04073 A1 2.02673 0.00002 -0.00005 -0.00002 -0.00008 2.02665 A2 2.07115 0.00000 0.00001 0.00011 0.00013 2.07128 A3 2.18529 -0.00002 0.00004 -0.00009 -0.00005 2.18524 A4 1.92595 -0.00007 -0.00071 -0.00111 -0.00182 1.92412 A5 1.98859 0.00006 -0.00008 0.00073 0.00065 1.98925 A6 1.82919 -0.00006 -0.00027 -0.00017 -0.00044 1.82875 A7 1.97244 -0.00002 -0.00002 0.00000 -0.00001 1.97243 A8 1.81129 0.00013 0.00109 0.00155 0.00264 1.81393 A9 1.92246 -0.00004 0.00010 -0.00095 -0.00086 1.92160 A10 1.96160 -0.00002 -0.00002 -0.00016 -0.00020 1.96140 A11 2.13958 0.00000 0.00007 0.00004 0.00012 2.13970 A12 2.18189 0.00002 -0.00001 0.00013 0.00012 2.18201 A13 1.96057 0.00002 0.00002 0.00020 0.00022 1.96079 A14 2.19211 0.00000 -0.00003 -0.00002 -0.00005 2.19205 A15 2.13050 -0.00002 0.00001 -0.00017 -0.00016 2.13034 A16 1.89676 -0.00003 -0.00024 0.00005 -0.00019 1.89657 A17 1.99568 -0.00001 -0.00002 -0.00005 -0.00007 1.99562 A18 1.89213 0.00006 0.00049 0.00009 0.00057 1.89271 A19 2.00228 0.00002 0.00000 0.00033 0.00032 2.00261 A20 1.86462 -0.00005 -0.00012 -0.00035 -0.00046 1.86416 A21 1.80291 0.00001 -0.00005 -0.00013 -0.00018 1.80273 A22 2.00663 -0.00002 0.00003 -0.00009 -0.00005 2.00658 A23 2.19881 0.00001 0.00000 0.00002 0.00001 2.19882 A24 2.07743 0.00001 -0.00003 0.00007 0.00003 2.07747 A25 2.03533 0.00002 -0.00003 -0.00004 -0.00007 2.03527 A26 1.69109 0.00002 -0.00001 0.00023 0.00022 1.69131 A27 1.86742 0.00006 0.00075 0.00037 0.00112 1.86854 A28 1.94504 -0.00010 -0.00026 -0.00115 -0.00141 1.94363 A29 2.15657 0.00000 0.00001 0.00000 0.00001 2.15658 A30 2.15353 0.00000 -0.00003 0.00002 -0.00001 2.15352 A31 1.97303 0.00000 0.00002 -0.00005 -0.00003 1.97300 A32 2.15403 0.00000 -0.00001 0.00003 0.00002 2.15405 A33 2.15737 0.00000 -0.00002 0.00000 -0.00002 2.15735 A34 1.97167 -0.00001 0.00004 -0.00006 -0.00003 1.97164 D1 0.88267 0.00005 0.00046 0.00079 0.00125 0.88392 D2 3.12327 0.00002 -0.00024 0.00044 0.00020 3.12348 D3 -1.05724 -0.00003 -0.00035 -0.00043 -0.00078 -1.05802 D4 -2.25336 0.00004 0.00076 0.00094 0.00170 -2.25166 D5 -0.01275 0.00001 0.00006 0.00059 0.00065 -0.01210 D6 2.08992 -0.00004 -0.00005 -0.00028 -0.00033 2.08959 D7 0.03471 0.00000 0.00043 0.00067 0.00110 0.03581 D8 -3.13391 -0.00001 0.00024 0.00040 0.00064 -3.13327 D9 -3.11286 0.00001 0.00011 0.00051 0.00062 -3.11224 D10 0.00171 0.00001 -0.00008 0.00024 0.00016 0.00186 D11 -0.86137 -0.00005 -0.00166 -0.00318 -0.00484 -0.86621 D12 2.29564 -0.00003 -0.00397 -0.00396 -0.00793 2.28772 D13 -3.11076 -0.00007 -0.00094 -0.00324 -0.00418 -3.11493 D14 0.04626 -0.00005 -0.00325 -0.00402 -0.00727 0.03899 D15 1.09013 -0.00009 -0.00172 -0.00306 -0.00478 1.08534 D16 -2.03605 -0.00007 -0.00403 -0.00384 -0.00788 -2.04392 D17 0.93995 0.00002 0.00006 -0.00040 -0.00034 0.93961 D18 2.94639 -0.00007 -0.00001 -0.00145 -0.00146 2.94492 D19 -1.08105 0.00006 0.00051 0.00026 0.00077 -1.08027 D20 0.92539 -0.00002 0.00044 -0.00079 -0.00035 0.92504 D21 3.08596 0.00003 -0.00015 -0.00015 -0.00030 3.08567 D22 -1.19079 -0.00005 -0.00022 -0.00120 -0.00142 -1.19221 D23 -0.01639 0.00005 0.00172 0.00374 0.00546 -0.01094 D24 3.12389 0.00008 -0.00018 0.00616 0.00597 3.12986 D25 3.10933 0.00003 0.00410 0.00454 0.00864 3.11797 D26 -0.03357 0.00006 0.00219 0.00696 0.00915 -0.02442 D27 3.11705 -0.00004 0.00157 -0.00078 0.00079 3.11785 D28 -0.00667 0.00002 0.00104 0.00182 0.00286 -0.00381 D29 -0.00713 -0.00001 -0.00103 -0.00166 -0.00269 -0.00982 D30 -3.13085 0.00004 -0.00157 0.00094 -0.00063 -3.13148 D31 0.88909 0.00003 -0.00083 -0.00213 -0.00295 0.88613 D32 -3.13207 0.00002 -0.00106 -0.00167 -0.00273 -3.13480 D33 -1.13145 0.00006 -0.00082 -0.00179 -0.00261 -1.13406 D34 -2.25125 -0.00001 0.00100 -0.00445 -0.00345 -2.25470 D35 0.01078 -0.00001 0.00077 -0.00399 -0.00322 0.00756 D36 2.01141 0.00003 0.00101 -0.00412 -0.00311 2.00830 D37 3.13207 -0.00004 0.00110 -0.00243 -0.00133 3.13075 D38 0.00252 0.00001 0.00092 0.00020 0.00113 0.00364 D39 -0.01095 0.00000 -0.00098 0.00022 -0.00076 -0.01172 D40 -3.14051 0.00005 -0.00116 0.00285 0.00169 -3.13882 D41 -0.92866 -0.00003 -0.00043 -0.00025 -0.00068 -0.92933 D42 2.23795 -0.00002 -0.00025 0.00000 -0.00025 2.23770 D43 3.09615 -0.00001 -0.00018 -0.00051 -0.00069 3.09547 D44 -0.02043 0.00000 -0.00001 -0.00026 -0.00026 -0.02069 D45 1.10958 0.00001 -0.00004 -0.00031 -0.00035 1.10923 D46 -2.00700 0.00001 0.00014 -0.00006 0.00008 -2.00693 D47 1.00155 -0.00005 -0.00031 -0.00091 -0.00122 1.00033 D48 -1.03975 -0.00002 -0.00022 -0.00083 -0.00105 -1.04080 D49 3.12519 -0.00002 -0.00013 -0.00099 -0.00112 3.12407 D50 0.05871 -0.00002 0.00018 0.00087 0.00105 0.05976 D51 -1.88442 -0.00007 -0.00058 0.00068 0.00010 -1.88432 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.015594 0.001800 NO RMS Displacement 0.004821 0.001200 NO Predicted change in Energy=-2.633666D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120442 -1.251694 1.565709 2 6 0 0.424190 0.170680 1.230223 3 6 0 -0.800826 0.846714 0.662954 4 6 0 -1.431362 0.055143 -0.422941 5 6 0 -0.677101 -1.240914 -0.709552 6 6 0 -0.462623 -1.975963 0.597017 7 1 0 0.374282 -1.618504 2.552678 8 1 0 0.886349 0.738040 2.057431 9 1 0 -1.116417 -1.855323 -1.520768 10 1 0 -0.756582 -3.012088 0.669518 11 8 0 0.631505 -0.904794 -1.219276 12 16 0 1.606193 0.077434 -0.228809 13 8 0 1.724431 1.424030 -0.769429 14 6 0 -2.529930 0.398331 -1.096051 15 1 0 -2.956164 -0.199847 -1.889224 16 1 0 -3.079558 1.312102 -0.912559 17 6 0 -1.235629 2.031483 1.099271 18 1 0 -2.097946 2.537076 0.688582 19 1 0 -0.753281 2.592474 1.885925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492636 0.000000 3 C 2.463131 1.509795 0.000000 4 C 2.840889 2.487846 1.484361 0.000000 5 C 2.411017 2.639729 2.501453 1.526702 0.000000 6 C 1.342719 2.407377 2.843630 2.470660 1.514404 7 H 1.083095 2.225435 3.321029 3.862093 3.448207 8 H 2.188023 1.104428 2.191560 3.462713 3.743906 9 H 3.379427 3.747814 3.488444 2.225825 1.108408 10 H 2.161323 3.440731 3.859061 3.325163 2.246155 11 O 2.852659 2.683220 2.943151 2.410612 1.444038 12 S 2.682225 1.880053 2.679697 3.043834 2.680035 13 O 3.896813 2.694462 2.960057 3.457302 3.587878 14 C 4.102684 3.766989 2.506980 1.333307 2.503893 15 H 4.744307 4.614654 3.500626 2.130734 2.769400 16 H 4.791124 4.262701 2.809172 2.129841 3.511539 17 C 3.582701 2.496946 1.335330 2.502271 3.780526 18 H 4.477206 3.500625 2.130846 2.799966 4.271626 19 H 3.955194 2.771546 2.132041 3.496957 4.630029 6 7 8 9 10 6 C 0.000000 7 H 2.157035 0.000000 8 H 3.364275 2.461865 0.000000 9 H 2.219687 4.344103 4.851815 0.000000 10 H 1.079456 2.601389 4.323076 2.502986 0.000000 11 O 2.375593 3.847491 3.674324 2.012370 3.151986 12 S 3.029592 3.482884 2.486256 3.580128 3.991848 13 O 4.267357 4.702799 3.027227 4.403304 5.282532 14 C 3.574564 5.080876 4.661632 2.693949 4.230007 15 H 3.943821 5.730179 5.587542 2.502206 4.392497 16 H 4.465259 5.703099 4.987866 3.775769 5.157307 17 C 4.112107 4.245776 2.663430 4.688932 5.084466 18 H 4.801061 5.182240 3.743835 5.013761 5.709015 19 H 4.755668 4.410022 2.481275 5.614297 5.735048 11 12 13 14 15 11 O 0.000000 12 S 1.701709 0.000000 13 O 2.611565 1.455875 0.000000 14 C 3.421694 4.238231 4.388432 0.000000 15 H 3.717143 4.863020 5.079260 1.081025 0.000000 16 H 4.333670 4.893689 4.807424 1.082007 1.804187 17 C 4.181337 3.695681 3.552886 3.026854 4.107332 18 H 4.789185 4.540054 4.239721 2.818822 3.856470 19 H 4.877581 4.045324 3.815131 4.106450 5.186666 16 17 18 19 16 H 0.000000 17 C 2.822241 0.000000 18 H 2.242270 1.080686 0.000000 19 H 3.857776 1.079905 1.801340 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 0.341367 -0.990538 1.702554 2 6 0 0.460300 0.396773 1.164796 3 6 0 -0.844948 0.828996 0.541104 4 6 0 -1.379524 -0.179886 -0.407429 5 6 0 -0.470081 -1.399953 -0.530591 6 6 0 -0.153641 -1.910890 0.859455 7 1 0 0.647700 -1.180039 2.723995 8 1 0 0.854004 1.128059 1.892791 9 1 0 -0.835052 -2.172366 -1.236808 10 1 0 -0.313818 -2.954744 1.082920 11 8 0 0.781326 -0.979742 -1.115954 12 16 0 1.632422 0.245546 -0.297347 13 8 0 1.575194 1.506494 -1.022818 14 6 0 -2.518199 -0.073873 -1.092912 15 1 0 -2.872092 -0.826174 -1.783864 16 1 0 -3.177247 0.781490 -1.024007 17 6 0 -1.422202 2.000451 0.819631 18 1 0 -2.344843 2.332285 0.365207 19 1 0 -1.008005 2.722256 1.507841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3589724 1.1201752 0.9673004 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 352.8109954534 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:\Transition_state\Exercise 3\Second butadiene frag\Exo_pdt_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001180 0.001058 -0.002346 Ang= 0.32 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) = -0.323570807385E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-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 -0.000075821 -0.000089787 0.000001763 2 6 0.000129692 0.000044640 -0.000184433 3 6 -0.000043854 -0.000009587 0.000023720 4 6 0.000005917 -0.000047264 0.000050355 5 6 -0.000016843 0.000009694 -0.000002540 6 6 0.000071481 -0.000021533 0.000041357 7 1 -0.000001433 0.000007898 -0.000007341 8 1 0.000034968 0.000012714 -0.000020507 9 1 -0.000025332 -0.000007557 0.000012120 10 1 -0.000006100 0.000005750 0.000004572 11 8 -0.000062875 0.000001103 -0.000073882 12 16 -0.000008793 0.000078114 0.000226157 13 8 -0.000044324 -0.000041955 -0.000004257 14 6 0.000089734 0.000075964 -0.000103900 15 1 -0.000019644 -0.000020006 0.000018432 16 1 -0.000019144 -0.000001041 0.000015104 17 6 0.000015404 0.000014609 -0.000022939 18 1 -0.000015608 -0.000010060 0.000020431 19 1 -0.000007427 -0.000001694 0.000005789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226157 RMS 0.000056693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184589 RMS 0.000026978 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= -3.37D-06 DEPred=-2.63D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 5.0454D-01 7.2200D-02 Trust test= 1.28D+00 RLast= 2.41D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00382 0.01210 0.01284 0.01397 0.01768 Eigenvalues --- 0.01906 0.02078 0.02942 0.02958 0.02971 Eigenvalues --- 0.03284 0.04952 0.05274 0.05325 0.06997 Eigenvalues --- 0.07797 0.08418 0.10458 0.11242 0.12611 Eigenvalues --- 0.13495 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16012 0.18467 0.20727 0.23239 Eigenvalues --- 0.24998 0.25030 0.28356 0.28666 0.29797 Eigenvalues --- 0.31378 0.32232 0.32773 0.33206 0.34089 Eigenvalues --- 0.35618 0.35763 0.35873 0.35910 0.35998 Eigenvalues --- 0.36059 0.37426 0.51626 0.58390 0.59001 Eigenvalues --- 0.92963 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.58011016D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38900 -0.38662 -0.00238 Iteration 1 RMS(Cart)= 0.00391200 RMS(Int)= 0.00000366 Iteration 2 RMS(Cart)= 0.00000613 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82067 0.00009 0.00021 0.00013 0.00034 2.82101 R2 2.53737 -0.00003 0.00002 -0.00012 -0.00010 2.53727 R3 2.04675 -0.00001 -0.00001 -0.00004 -0.00005 2.04670 R4 2.85310 0.00001 -0.00007 0.00005 -0.00003 2.85307 R5 2.08707 0.00001 -0.00003 0.00003 0.00000 2.08707 R6 3.55279 -0.00018 -0.00028 -0.00072 -0.00100 3.55178 R7 2.80504 -0.00002 0.00009 -0.00010 -0.00001 2.80502 R8 2.52341 0.00001 0.00001 -0.00005 -0.00004 2.52337 R9 2.88505 -0.00002 0.00001 -0.00001 0.00000 2.88505 R10 2.51958 0.00001 0.00002 -0.00003 -0.00001 2.51957 R11 2.86181 0.00003 0.00010 0.00013 0.00023 2.86204 R12 2.09459 0.00001 0.00001 0.00001 0.00003 2.09461 R13 2.72884 -0.00001 -0.00017 -0.00004 -0.00021 2.72863 R14 2.03988 0.00000 0.00000 -0.00002 -0.00002 2.03985 R15 3.21576 0.00007 -0.00008 0.00029 0.00021 3.21598 R16 2.75120 -0.00004 -0.00014 -0.00004 -0.00018 2.75103 R17 2.04284 0.00001 0.00001 0.00001 0.00002 2.04286 R18 2.04470 0.00001 -0.00001 0.00003 0.00002 2.04471 R19 2.04220 0.00000 0.00000 -0.00001 -0.00001 2.04219 R20 2.04073 0.00000 -0.00002 -0.00001 -0.00003 2.04069 A1 2.02665 0.00001 -0.00003 -0.00008 -0.00012 2.02654 A2 2.07128 -0.00001 0.00005 -0.00002 0.00003 2.07131 A3 2.18524 0.00000 -0.00002 0.00010 0.00008 2.18532 A4 1.92412 -0.00001 -0.00071 -0.00044 -0.00116 1.92297 A5 1.98925 0.00001 0.00025 0.00001 0.00026 1.98951 A6 1.82875 0.00002 -0.00017 0.00028 0.00011 1.82886 A7 1.97243 0.00000 -0.00001 0.00006 0.00006 1.97249 A8 1.81393 0.00001 0.00103 0.00043 0.00147 1.81539 A9 1.92160 -0.00003 -0.00033 -0.00029 -0.00063 1.92097 A10 1.96140 -0.00001 -0.00008 -0.00012 -0.00020 1.96120 A11 2.13970 0.00001 0.00005 0.00010 0.00015 2.13985 A12 2.18201 0.00000 0.00005 0.00001 0.00006 2.18208 A13 1.96079 0.00001 0.00008 0.00011 0.00019 1.96098 A14 2.19205 -0.00001 -0.00002 -0.00008 -0.00010 2.19195 A15 2.13034 0.00000 -0.00006 -0.00002 -0.00008 2.13026 A16 1.89657 0.00002 -0.00007 0.00051 0.00043 1.89701 A17 1.99562 -0.00001 -0.00003 -0.00009 -0.00012 1.99550 A18 1.89271 -0.00004 0.00023 -0.00054 -0.00031 1.89239 A19 2.00261 0.00000 0.00013 -0.00014 -0.00001 2.00259 A20 1.86416 0.00000 -0.00018 -0.00007 -0.00025 1.86391 A21 1.80273 0.00002 -0.00007 0.00027 0.00020 1.80293 A22 2.00658 -0.00001 -0.00002 0.00003 0.00001 2.00658 A23 2.19882 0.00000 0.00000 -0.00002 -0.00001 2.19881 A24 2.07747 0.00001 0.00001 0.00000 0.00001 2.07748 A25 2.03527 -0.00002 -0.00003 -0.00025 -0.00028 2.03499 A26 1.69131 0.00001 0.00008 0.00012 0.00021 1.69152 A27 1.86854 -0.00002 0.00044 -0.00004 0.00040 1.86894 A28 1.94363 -0.00003 -0.00055 -0.00055 -0.00109 1.94254 A29 2.15658 0.00000 0.00000 -0.00002 -0.00001 2.15657 A30 2.15352 0.00000 0.00000 0.00002 0.00002 2.15354 A31 1.97300 0.00000 -0.00001 0.00002 0.00001 1.97301 A32 2.15405 0.00000 0.00001 0.00002 0.00002 2.15407 A33 2.15735 0.00000 -0.00001 0.00002 0.00001 2.15736 A34 1.97164 0.00000 -0.00001 -0.00001 -0.00002 1.97162 D1 0.88392 0.00001 0.00049 0.00047 0.00095 0.88487 D2 3.12348 0.00001 0.00008 0.00018 0.00026 3.12374 D3 -1.05802 -0.00001 -0.00031 0.00001 -0.00029 -1.05831 D4 -2.25166 0.00000 0.00067 0.00064 0.00131 -2.25035 D5 -0.01210 0.00000 0.00025 0.00036 0.00061 -0.01148 D6 2.08959 -0.00001 -0.00013 0.00019 0.00007 2.08966 D7 0.03581 -0.00002 0.00043 0.00012 0.00055 0.03637 D8 -3.13327 0.00000 0.00025 0.00040 0.00065 -3.13262 D9 -3.11224 -0.00001 0.00024 -0.00007 0.00017 -3.11207 D10 0.00186 0.00000 0.00006 0.00020 0.00027 0.00213 D11 -0.86621 -0.00001 -0.00189 -0.00208 -0.00398 -0.87018 D12 2.28772 0.00000 -0.00311 -0.00216 -0.00527 2.28244 D13 -3.11493 -0.00002 -0.00163 -0.00178 -0.00341 -3.11834 D14 0.03899 -0.00001 -0.00285 -0.00186 -0.00471 0.03428 D15 1.08534 0.00001 -0.00187 -0.00173 -0.00360 1.08174 D16 -2.04392 0.00002 -0.00309 -0.00181 -0.00490 -2.04882 D17 0.93961 0.00000 -0.00013 -0.00044 -0.00057 0.93904 D18 2.94492 -0.00003 -0.00057 -0.00099 -0.00156 2.94336 D19 -1.08027 0.00000 0.00030 -0.00024 0.00006 -1.08021 D20 0.92504 -0.00003 -0.00013 -0.00080 -0.00093 0.92411 D21 3.08567 0.00001 -0.00012 -0.00042 -0.00053 3.08513 D22 -1.19221 -0.00002 -0.00055 -0.00097 -0.00152 -1.19373 D23 -0.01094 0.00003 0.00214 0.00274 0.00488 -0.00606 D24 3.12986 0.00004 0.00232 0.00391 0.00623 3.13609 D25 3.11797 0.00002 0.00339 0.00282 0.00621 3.12419 D26 -0.02442 0.00003 0.00358 0.00399 0.00757 -0.01685 D27 3.11785 0.00002 0.00032 0.00137 0.00169 3.11953 D28 -0.00381 -0.00001 0.00112 -0.00059 0.00053 -0.00328 D29 -0.00982 0.00003 -0.00106 0.00128 0.00022 -0.00960 D30 -3.13148 0.00000 -0.00026 -0.00068 -0.00094 -3.13241 D31 0.88613 -0.00002 -0.00115 -0.00202 -0.00317 0.88296 D32 -3.13480 -0.00001 -0.00107 -0.00184 -0.00291 -3.13771 D33 -1.13406 -0.00001 -0.00102 -0.00191 -0.00293 -1.13700 D34 -2.25470 -0.00003 -0.00133 -0.00314 -0.00447 -2.25917 D35 0.00756 -0.00002 -0.00125 -0.00296 -0.00421 0.00335 D36 2.00830 -0.00003 -0.00120 -0.00303 -0.00423 2.00406 D37 3.13075 0.00002 -0.00051 0.00080 0.00029 3.13104 D38 0.00364 -0.00002 0.00044 -0.00172 -0.00127 0.00237 D39 -0.01172 0.00003 -0.00030 0.00207 0.00177 -0.00995 D40 -3.13882 -0.00001 0.00065 -0.00044 0.00021 -3.13861 D41 -0.92933 0.00002 -0.00027 0.00042 0.00016 -0.92918 D42 2.23770 0.00001 -0.00010 0.00017 0.00007 2.23776 D43 3.09547 0.00001 -0.00027 0.00022 -0.00005 3.09541 D44 -0.02069 0.00000 -0.00010 -0.00004 -0.00014 -0.02083 D45 1.10923 -0.00001 -0.00014 0.00001 -0.00013 1.10910 D46 -2.00693 -0.00002 0.00003 -0.00025 -0.00021 -2.00714 D47 1.00033 0.00002 -0.00048 -0.00027 -0.00075 0.99957 D48 -1.04080 0.00000 -0.00041 -0.00055 -0.00096 -1.04177 D49 3.12407 0.00000 -0.00044 -0.00049 -0.00093 3.12314 D50 0.05976 -0.00002 0.00041 0.00071 0.00111 0.06087 D51 -1.88432 0.00001 0.00003 0.00085 0.00088 -1.88344 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.012337 0.001800 NO RMS Displacement 0.003912 0.001200 NO Predicted change in Energy=-9.746474D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121675 -1.250310 1.566150 2 6 0 0.425691 0.171692 1.228544 3 6 0 -0.800997 0.846505 0.663475 4 6 0 -1.430636 0.055631 -0.423439 5 6 0 -0.678027 -1.241742 -0.708431 6 6 0 -0.462947 -1.975305 0.599014 7 1 0 0.376287 -1.615995 2.553308 8 1 0 0.889423 0.739985 2.054230 9 1 0 -1.118630 -1.856865 -1.518425 10 1 0 -0.757839 -3.011034 0.673210 11 8 0 0.630444 -0.907515 -1.219434 12 16 0 1.605863 0.076384 -0.231154 13 8 0 1.722687 1.421638 -0.775159 14 6 0 -2.526523 0.401164 -1.099703 15 1 0 -2.952380 -0.196661 -1.893360 16 1 0 -3.074903 1.315976 -0.917609 17 6 0 -1.238675 2.028916 1.103238 18 1 0 -2.103153 2.532874 0.695110 19 1 0 -0.757387 2.589044 1.891133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492813 0.000000 3 C 2.462271 1.509781 0.000000 4 C 2.841411 2.487663 1.484355 0.000000 5 C 2.411082 2.639670 2.501604 1.526701 0.000000 6 C 1.342667 2.407401 2.842718 2.471140 1.514525 7 H 1.083067 2.225593 3.319846 3.862684 3.448273 8 H 2.188363 1.104429 2.191590 3.462638 3.743854 9 H 3.379478 3.747774 3.488523 2.225755 1.108422 10 H 2.161258 3.440767 3.857792 3.325617 2.246263 11 O 2.852339 2.683134 2.944649 2.410251 1.443928 12 S 2.682020 1.879523 2.680750 3.042652 2.679813 13 O 3.896700 2.694325 2.961322 3.454436 3.586289 14 C 4.104521 3.766823 2.506903 1.333302 2.503831 15 H 4.746387 4.614469 3.500578 2.130732 2.769283 16 H 4.793015 4.262571 2.809071 2.129856 3.511508 17 C 3.580246 2.497018 1.335308 2.502288 3.780697 18 H 4.474489 3.500684 2.130834 2.800029 4.271842 19 H 3.952088 2.771695 2.132015 3.496954 4.630221 6 7 8 9 10 6 C 0.000000 7 H 2.157008 0.000000 8 H 3.364426 2.462323 0.000000 9 H 2.219796 4.344169 4.851781 0.000000 10 H 1.079444 2.601373 4.323290 2.503106 0.000000 11 O 2.375381 3.847093 3.673991 2.012442 3.151861 12 S 3.029617 3.482705 2.485284 3.580137 3.992130 13 O 4.266681 4.703052 3.027280 4.401603 5.281984 14 C 3.576533 5.083279 4.661629 2.693731 4.232559 15 H 3.946235 5.733008 5.587506 2.501897 4.395905 16 H 4.467101 5.705649 4.987933 3.775566 5.159700 17 C 4.109718 4.242191 2.663556 4.689011 5.081065 18 H 4.798249 5.178189 3.743952 5.013864 5.704846 19 H 4.752846 4.405230 2.481452 5.614418 5.730986 11 12 13 14 15 11 O 0.000000 12 S 1.701821 0.000000 13 O 2.610618 1.455781 0.000000 14 C 3.419564 4.235147 4.382064 0.000000 15 H 3.714312 4.859532 5.072032 1.081037 0.000000 16 H 4.331813 4.890539 4.800867 1.082016 1.804210 17 C 4.184619 3.699240 3.559048 3.026727 4.107259 18 H 4.793153 4.544129 4.246598 2.818649 3.856388 19 H 4.881355 4.050002 3.823966 4.106307 5.186572 16 17 18 19 16 H 0.000000 17 C 2.822028 0.000000 18 H 2.241875 1.080678 0.000000 19 H 3.857540 1.079889 1.801309 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 0.344630 -0.986292 1.704244 2 6 0 0.458404 0.400716 1.164100 3 6 0 -0.849403 0.825805 0.540900 4 6 0 -1.377419 -0.185124 -0.409117 5 6 0 -0.463844 -1.402446 -0.528803 6 6 0 -0.146584 -1.909825 0.862491 7 1 0 0.651055 -1.172841 2.726173 8 1 0 0.849302 1.134906 1.890687 9 1 0 -0.825602 -2.177416 -1.233893 10 1 0 -0.303378 -2.953794 1.087757 11 8 0 0.786567 -0.978927 -1.113640 12 16 0 1.631594 0.251848 -0.296746 13 8 0 1.568475 1.510298 -1.025868 14 6 0 -2.513303 -0.082222 -1.099675 15 1 0 -2.862593 -0.836008 -1.791372 16 1 0 -3.175153 0.771205 -1.033516 17 6 0 -1.434761 1.992578 0.822050 18 1 0 -2.360174 2.318623 0.369093 19 1 0 -1.025634 2.715653 1.511933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3584521 1.1196997 0.9681569 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 352.8159388936 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:\Transition_state\Exercise 3\Second butadiene frag\Exo_pdt_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000414 0.000466 -0.002110 Ang= 0.25 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) = -0.323582938224E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-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 -0.000032295 -0.000027865 0.000037584 2 6 0.000091814 -0.000026898 -0.000078228 3 6 -0.000028020 0.000011533 -0.000021215 4 6 0.000015223 -0.000027076 0.000015064 5 6 -0.000035047 -0.000027728 0.000052975 6 6 0.000020470 -0.000013081 -0.000026968 7 1 0.000003417 0.000010488 -0.000000038 8 1 0.000009262 0.000004015 0.000019004 9 1 -0.000017763 -0.000011793 0.000024568 10 1 0.000001754 -0.000002279 -0.000005723 11 8 -0.000021072 -0.000018283 -0.000099020 12 16 -0.000001809 0.000002114 0.000131608 13 8 -0.000011871 0.000078776 -0.000014353 14 6 -0.000005582 0.000013151 -0.000021542 15 1 0.000003580 0.000000445 -0.000007507 16 1 0.000006486 0.000018101 -0.000013875 17 6 -0.000008264 0.000001238 0.000016969 18 1 0.000000323 0.000003604 -0.000000956 19 1 0.000009397 0.000011539 -0.000008349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131608 RMS 0.000033846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085586 RMS 0.000021519 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= -1.21D-06 DEPred=-9.75D-07 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 5.0454D-01 5.8990D-02 Trust test= 1.24D+00 RLast= 1.97D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00270 0.01207 0.01291 0.01377 0.01767 Eigenvalues --- 0.01914 0.02061 0.02937 0.02958 0.02967 Eigenvalues --- 0.03586 0.04958 0.05272 0.05337 0.06942 Eigenvalues --- 0.07971 0.08376 0.10616 0.11392 0.12936 Eigenvalues --- 0.14064 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16051 0.18217 0.20717 0.22096 Eigenvalues --- 0.25007 0.25044 0.28275 0.28636 0.29772 Eigenvalues --- 0.31230 0.32373 0.32781 0.33253 0.33742 Eigenvalues --- 0.35618 0.35752 0.35871 0.35909 0.35999 Eigenvalues --- 0.36060 0.37563 0.51920 0.58384 0.59039 Eigenvalues --- 0.94221 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.27448024D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37487 -0.25457 -0.27319 0.15289 Iteration 1 RMS(Cart)= 0.00241672 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000270 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 2.82101 0.00004 0.00023 -0.00008 0.00015 2.82115 R2 2.53727 0.00002 -0.00004 0.00001 -0.00003 2.53724 R3 2.04670 0.00000 -0.00001 -0.00002 -0.00003 2.04667 R4 2.85307 0.00004 -0.00005 0.00018 0.00013 2.85320 R5 2.08707 0.00002 -0.00001 0.00009 0.00008 2.08715 R6 3.55178 -0.00009 -0.00067 0.00005 -0.00061 3.55117 R7 2.80502 0.00001 0.00004 -0.00002 0.00002 2.80504 R8 2.52337 0.00002 0.00004 -0.00005 0.00000 2.52336 R9 2.88505 0.00000 -0.00002 0.00005 0.00003 2.88508 R10 2.51957 0.00003 0.00004 -0.00001 0.00003 2.51961 R11 2.86204 0.00000 0.00014 -0.00012 0.00001 2.86205 R12 2.09461 0.00000 0.00002 -0.00003 -0.00001 2.09460 R13 2.72863 0.00004 -0.00011 0.00018 0.00007 2.72870 R14 2.03985 0.00000 0.00000 0.00000 0.00000 2.03985 R15 3.21598 0.00008 0.00011 0.00031 0.00042 3.21640 R16 2.75103 0.00008 -0.00008 0.00012 0.00004 2.75107 R17 2.04286 0.00000 0.00002 0.00000 0.00002 2.04288 R18 2.04471 0.00001 0.00002 0.00001 0.00003 2.04475 R19 2.04219 0.00000 0.00000 -0.00001 0.00000 2.04218 R20 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 A1 2.02654 -0.00001 -0.00003 -0.00007 -0.00010 2.02644 A2 2.07131 -0.00001 0.00002 -0.00007 -0.00005 2.07126 A3 2.18532 0.00001 0.00001 0.00014 0.00015 2.18547 A4 1.92297 0.00001 -0.00031 -0.00015 -0.00046 1.92251 A5 1.98951 -0.00001 0.00022 -0.00028 -0.00006 1.98945 A6 1.82886 0.00004 0.00012 0.00027 0.00039 1.82925 A7 1.97249 0.00001 0.00003 -0.00001 0.00002 1.97251 A8 1.81539 -0.00003 0.00034 -0.00001 0.00033 1.81573 A9 1.92097 -0.00001 -0.00039 0.00023 -0.00016 1.92082 A10 1.96120 0.00000 -0.00009 -0.00006 -0.00014 1.96106 A11 2.13985 -0.00001 0.00003 0.00001 0.00005 2.13990 A12 2.18208 0.00001 0.00004 0.00004 0.00009 2.18217 A13 1.96098 0.00000 0.00008 0.00000 0.00008 1.96106 A14 2.19195 0.00000 -0.00003 -0.00003 -0.00006 2.19189 A15 2.13026 0.00000 -0.00006 0.00003 -0.00003 2.13023 A16 1.89701 0.00003 0.00026 0.00033 0.00058 1.89759 A17 1.99550 0.00000 -0.00004 -0.00004 -0.00008 1.99542 A18 1.89239 -0.00005 -0.00029 -0.00029 -0.00058 1.89182 A19 2.00259 -0.00002 0.00004 -0.00031 -0.00027 2.00232 A20 1.86391 0.00002 -0.00009 0.00008 -0.00001 1.86389 A21 1.80293 0.00001 0.00008 0.00021 0.00029 1.80322 A22 2.00658 0.00000 -0.00002 0.00007 0.00005 2.00663 A23 2.19881 0.00001 0.00000 0.00002 0.00002 2.19883 A24 2.07748 0.00000 0.00002 -0.00009 -0.00006 2.07741 A25 2.03499 -0.00003 -0.00010 -0.00024 -0.00034 2.03464 A26 1.69152 0.00001 0.00011 0.00004 0.00015 1.69167 A27 1.86894 -0.00003 -0.00008 0.00008 -0.00001 1.86893 A28 1.94254 0.00001 -0.00045 0.00005 -0.00040 1.94214 A29 2.15657 0.00000 -0.00001 -0.00002 -0.00003 2.15655 A30 2.15354 0.00000 0.00002 0.00000 0.00002 2.15356 A31 1.97301 0.00000 -0.00001 0.00002 0.00000 1.97302 A32 2.15407 0.00000 0.00002 -0.00001 0.00001 2.15408 A33 2.15736 0.00000 0.00001 0.00000 0.00001 2.15737 A34 1.97162 0.00000 -0.00003 0.00000 -0.00003 1.97160 D1 0.88487 -0.00001 0.00028 0.00027 0.00055 0.88542 D2 3.12374 0.00000 0.00024 -0.00009 0.00015 3.12388 D3 -1.05831 0.00001 -0.00003 0.00021 0.00018 -1.05813 D4 -2.25035 -0.00001 0.00033 0.00019 0.00051 -2.24983 D5 -0.01148 0.00000 0.00028 -0.00018 0.00011 -0.01138 D6 2.08966 0.00000 0.00001 0.00013 0.00014 2.08979 D7 0.03637 -0.00001 0.00013 -0.00013 0.00000 0.03636 D8 -3.13262 -0.00001 0.00020 -0.00015 0.00006 -3.13256 D9 -3.11207 -0.00001 0.00009 -0.00004 0.00004 -3.11203 D10 0.00213 0.00000 0.00016 -0.00006 0.00010 0.00223 D11 -0.87018 0.00001 -0.00126 -0.00084 -0.00211 -0.87229 D12 2.28244 0.00001 -0.00100 -0.00103 -0.00204 2.28041 D13 -3.11834 0.00001 -0.00132 -0.00034 -0.00166 -3.12000 D14 0.03428 0.00001 -0.00106 -0.00053 -0.00159 0.03270 D15 1.08174 0.00004 -0.00109 -0.00060 -0.00169 1.08005 D16 -2.04882 0.00004 -0.00082 -0.00080 -0.00162 -2.05044 D17 0.93904 -0.00001 -0.00029 -0.00029 -0.00058 0.93847 D18 2.94336 0.00000 -0.00076 -0.00020 -0.00095 2.94241 D19 -1.08021 -0.00002 -0.00013 -0.00023 -0.00036 -1.08057 D20 0.92411 -0.00001 -0.00060 -0.00014 -0.00074 0.92337 D21 3.08513 0.00000 -0.00016 -0.00034 -0.00050 3.08463 D22 -1.19373 0.00000 -0.00064 -0.00024 -0.00088 -1.19461 D23 -0.00606 0.00001 0.00165 0.00114 0.00278 -0.00327 D24 3.13609 0.00002 0.00314 0.00165 0.00479 3.14088 D25 3.12419 0.00001 0.00138 0.00133 0.00271 3.12690 D26 -0.01685 0.00002 0.00287 0.00184 0.00472 -0.01213 D27 3.11953 0.00000 -0.00004 0.00024 0.00020 3.11974 D28 -0.00328 0.00001 0.00004 0.00041 0.00045 -0.00283 D29 -0.00960 0.00000 0.00026 0.00003 0.00029 -0.00931 D30 -3.13241 0.00001 0.00034 0.00020 0.00053 -3.13188 D31 0.88296 -0.00002 -0.00114 -0.00092 -0.00207 0.88089 D32 -3.13771 -0.00001 -0.00090 -0.00109 -0.00199 -3.13970 D33 -1.13700 -0.00003 -0.00102 -0.00103 -0.00205 -1.13905 D34 -2.25917 -0.00002 -0.00258 -0.00141 -0.00399 -2.26316 D35 0.00335 -0.00002 -0.00234 -0.00158 -0.00392 -0.00057 D36 2.00406 -0.00004 -0.00245 -0.00152 -0.00397 2.00009 D37 3.13104 -0.00001 -0.00058 -0.00048 -0.00106 3.12998 D38 0.00237 0.00001 -0.00079 0.00033 -0.00046 0.00191 D39 -0.00995 0.00000 0.00105 0.00008 0.00113 -0.00882 D40 -3.13861 0.00002 0.00084 0.00089 0.00173 -3.13688 D41 -0.92918 0.00002 0.00018 0.00033 0.00051 -0.92867 D42 2.23776 0.00001 0.00012 0.00034 0.00045 2.23822 D43 3.09541 0.00001 -0.00001 0.00034 0.00033 3.09574 D44 -0.02083 0.00000 -0.00008 0.00035 0.00027 -0.02056 D45 1.10910 -0.00001 -0.00007 0.00019 0.00012 1.10923 D46 -2.00714 -0.00002 -0.00014 0.00020 0.00007 -2.00707 D47 0.99957 0.00003 -0.00028 0.00002 -0.00026 0.99931 D48 -1.04177 0.00001 -0.00038 -0.00026 -0.00064 -1.04241 D49 3.12314 0.00001 -0.00042 -0.00005 -0.00047 3.12267 D50 0.06087 0.00000 0.00046 0.00034 0.00080 0.06167 D51 -1.88344 0.00003 0.00063 0.00022 0.00085 -1.88259 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.007582 0.001800 NO RMS Displacement 0.002417 0.001200 NO Predicted change in Energy=-3.383861D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122666 -1.249971 1.566601 2 6 0 0.426363 0.171912 1.227873 3 6 0 -0.801455 0.846016 0.664235 4 6 0 -1.430697 0.055495 -0.423179 5 6 0 -0.678962 -1.242589 -0.707334 6 6 0 -0.462760 -1.975440 0.600332 7 1 0 0.378191 -1.615022 2.553741 8 1 0 0.890940 0.740636 2.052846 9 1 0 -1.120555 -1.858305 -1.516330 10 1 0 -0.757644 -3.011113 0.675294 11 8 0 0.629117 -0.908774 -1.219713 12 16 0 1.604855 0.076521 -0.232757 13 8 0 1.719782 1.421447 -0.778038 14 6 0 -2.524423 0.402938 -1.101994 15 1 0 -2.949518 -0.194224 -1.896572 16 1 0 -3.071281 1.319020 -0.921621 17 6 0 -1.240200 2.027483 1.105461 18 1 0 -2.105587 2.530809 0.698483 19 1 0 -0.758859 2.587543 1.893370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492890 0.000000 3 C 2.461996 1.509848 0.000000 4 C 2.841902 2.487609 1.484365 0.000000 5 C 2.411108 2.639618 2.501695 1.526720 0.000000 6 C 1.342648 2.407378 2.842431 2.471675 1.514531 7 H 1.083052 2.225618 3.319413 3.863257 3.448317 8 H 2.188423 1.104472 2.191699 3.462675 3.743844 9 H 3.379368 3.747717 3.488558 2.225713 1.108415 10 H 2.161248 3.440765 3.857394 3.326219 2.246225 11 O 2.852447 2.683221 2.945350 2.409796 1.443965 12 S 2.682193 1.879198 2.680867 3.041591 2.679757 13 O 3.896741 2.694059 2.961066 3.452140 3.585535 14 C 4.106165 3.766801 2.506891 1.333320 2.503845 15 H 4.748314 4.614410 3.500572 2.130742 2.769256 16 H 4.795025 4.262592 2.809054 2.129895 3.511545 17 C 3.579352 2.497111 1.335306 2.502352 3.780818 18 H 4.473593 3.500774 2.130836 2.800139 4.272015 19 H 3.950997 2.771806 2.132018 3.497003 4.630330 6 7 8 9 10 6 C 0.000000 7 H 2.157060 0.000000 8 H 3.364427 2.462302 0.000000 9 H 2.219611 4.344065 4.851765 0.000000 10 H 1.079442 2.601491 4.323321 2.502776 0.000000 11 O 2.375402 3.847169 3.674065 2.012694 3.151823 12 S 3.029787 3.482900 2.484896 3.580358 3.992423 13 O 4.266408 4.703271 3.027274 4.401063 5.281799 14 C 3.578415 5.085443 4.661734 2.693648 4.235092 15 H 3.948573 5.735643 5.587574 2.501771 4.399281 16 H 4.469250 5.708380 4.988103 3.775500 5.162665 17 C 4.108889 4.240819 2.663695 4.689078 5.079898 18 H 4.797374 5.176780 3.744087 5.013981 5.703542 19 H 4.751888 4.403467 2.481599 5.614485 5.729630 11 12 13 14 15 11 O 0.000000 12 S 1.702044 0.000000 13 O 2.610471 1.455804 0.000000 14 C 3.417493 4.232382 4.376710 0.000000 15 H 3.711515 4.856325 5.065952 1.081046 0.000000 16 H 4.329534 4.887185 4.794308 1.082032 1.804234 17 C 4.185975 3.700192 3.560385 3.026753 4.107305 18 H 4.794665 4.545120 4.247852 2.818684 3.856467 19 H 4.882827 4.051270 3.826208 4.106327 5.186605 16 17 18 19 16 H 0.000000 17 C 2.822028 0.000000 18 H 2.241816 1.080677 0.000000 19 H 3.857541 1.079887 1.801291 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 0.347953 -0.985640 1.704473 2 6 0 0.458075 0.401650 1.164084 3 6 0 -0.851622 0.823137 0.542246 4 6 0 -1.376419 -0.188249 -0.409082 5 6 0 -0.460485 -1.403873 -0.528228 6 6 0 -0.141371 -1.910376 0.862968 7 1 0 0.655340 -1.171263 2.726264 8 1 0 0.847648 1.136840 1.890436 9 1 0 -0.820943 -2.179919 -1.232790 10 1 0 -0.295583 -2.954706 1.088328 11 8 0 0.788694 -0.977493 -1.113707 12 16 0 1.630453 0.256175 -0.297338 13 8 0 1.562533 1.514133 -1.026922 14 6 0 -2.510463 -0.086033 -1.102795 15 1 0 -2.856953 -0.839680 -1.796064 16 1 0 -3.173168 0.766876 -1.038273 17 6 0 -1.440955 1.987398 0.825488 18 1 0 -2.367856 2.310779 0.373666 19 1 0 -1.033827 2.711051 1.515944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576716 1.1198722 0.9688626 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 352.8224864351 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:\Transition_state\Exercise 3\Second butadiene frag\Exo_pdt_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000190 -0.000032 -0.001288 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) = -0.323587812364E-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 0.000005208 0.000001554 0.000018334 2 6 0.000019488 -0.000030701 -0.000001103 3 6 -0.000009355 0.000011390 -0.000029257 4 6 0.000018259 -0.000000397 -0.000014702 5 6 -0.000035911 -0.000025333 0.000061670 6 6 -0.000000178 0.000008038 -0.000031274 7 1 -0.000000857 0.000005188 0.000001462 8 1 -0.000006565 -0.000000004 0.000015306 9 1 -0.000004091 -0.000004478 0.000011334 10 1 0.000003318 -0.000006061 -0.000003855 11 8 -0.000003755 -0.000012502 -0.000047533 12 16 -0.000001902 -0.000038307 0.000036160 13 8 0.000002437 0.000081244 -0.000011377 14 6 0.000012582 0.000013628 -0.000017616 15 1 -0.000004605 -0.000006095 0.000005439 16 1 -0.000001203 0.000001325 0.000001797 17 6 0.000008754 -0.000000610 0.000002591 18 1 -0.000003651 -0.000000957 0.000002412 19 1 0.000002026 0.000003078 0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081244 RMS 0.000020277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079509 RMS 0.000013266 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= -4.87D-07 DEPred=-3.38D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.24D-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 0.02966 Eigenvalues --- 0.03756 0.04961 0.05280 0.05393 0.06936 Eigenvalues --- 0.08023 0.08233 0.10622 0.11450 0.12233 Eigenvalues --- 0.13615 0.15975 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.17758 0.20633 0.21728 Eigenvalues --- 0.25011 0.25048 0.28146 0.28692 0.29757 Eigenvalues --- 0.31309 0.32192 0.32782 0.33179 0.33618 Eigenvalues --- 0.35618 0.35746 0.35871 0.35909 0.35994 Eigenvalues --- 0.36064 0.37612 0.51871 0.58401 0.59062 Eigenvalues --- 0.94172 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.26919414D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.54144 -0.55759 -0.17237 0.23532 -0.04680 Iteration 1 RMS(Cart)= 0.00078087 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82115 0.00000 -0.00004 0.00002 -0.00002 2.82113 R2 2.53724 0.00002 -0.00002 0.00002 0.00000 2.53724 R3 2.04667 0.00000 -0.00001 0.00001 -0.00001 2.04666 R4 2.85320 0.00001 0.00011 -0.00004 0.00007 2.85327 R5 2.08715 0.00001 0.00006 -0.00001 0.00005 2.08720 R6 3.55117 -0.00002 -0.00012 -0.00002 -0.00014 3.55103 R7 2.80504 0.00000 -0.00004 0.00003 -0.00001 2.80504 R8 2.52336 0.00000 -0.00002 0.00002 0.00000 2.52336 R9 2.88508 -0.00001 0.00002 -0.00005 -0.00003 2.88505 R10 2.51961 0.00000 0.00000 0.00001 0.00001 2.51962 R11 2.86205 -0.00002 -0.00005 -0.00006 -0.00011 2.86193 R12 2.09460 0.00000 -0.00002 -0.00001 -0.00002 2.09458 R13 2.72870 0.00002 0.00012 -0.00001 0.00011 2.72881 R14 2.03985 0.00000 0.00000 0.00002 0.00002 2.03987 R15 3.21640 0.00003 0.00025 0.00003 0.00027 3.21667 R16 2.75107 0.00008 0.00008 0.00004 0.00013 2.75120 R17 2.04288 0.00000 0.00000 0.00000 0.00001 2.04289 R18 2.04475 0.00000 0.00001 0.00000 0.00001 2.04476 R19 2.04218 0.00000 0.00000 0.00001 0.00001 2.04219 R20 2.04069 0.00000 0.00000 0.00000 0.00001 2.04070 A1 2.02644 -0.00001 -0.00004 -0.00001 -0.00005 2.02638 A2 2.07126 0.00000 -0.00005 0.00002 -0.00003 2.07123 A3 2.18547 0.00001 0.00009 -0.00001 0.00008 2.18555 A4 1.92251 0.00001 0.00001 0.00004 0.00005 1.92256 A5 1.98945 -0.00001 -0.00017 0.00005 -0.00012 1.98933 A6 1.82925 0.00002 0.00025 -0.00001 0.00024 1.82949 A7 1.97251 0.00000 0.00001 -0.00006 -0.00005 1.97246 A8 1.81573 -0.00003 -0.00018 -0.00008 -0.00025 1.81547 A9 1.92082 0.00000 0.00010 0.00005 0.00015 1.92097 A10 1.96106 0.00000 -0.00004 0.00001 -0.00003 1.96103 A11 2.13990 -0.00001 0.00002 -0.00006 -0.00005 2.13985 A12 2.18217 0.00001 0.00002 0.00006 0.00008 2.18225 A13 1.96106 0.00000 0.00000 0.00000 0.00001 1.96106 A14 2.19189 0.00000 -0.00002 0.00001 -0.00001 2.19188 A15 2.13023 0.00000 0.00002 -0.00001 0.00000 2.13024 A16 1.89759 0.00002 0.00031 0.00011 0.00042 1.89800 A17 1.99542 0.00000 -0.00003 0.00001 -0.00002 1.99541 A18 1.89182 -0.00003 -0.00034 -0.00010 -0.00044 1.89137 A19 2.00232 -0.00001 -0.00021 0.00002 -0.00019 2.00214 A20 1.86389 0.00001 0.00007 -0.00001 0.00006 1.86395 A21 1.80322 0.00000 0.00018 -0.00006 0.00012 1.80334 A22 2.00663 0.00000 0.00004 0.00001 0.00005 2.00668 A23 2.19883 0.00000 0.00001 -0.00001 0.00000 2.19883 A24 2.07741 0.00000 -0.00005 -0.00001 -0.00006 2.07736 A25 2.03464 -0.00001 -0.00017 -0.00003 -0.00020 2.03444 A26 1.69167 0.00000 0.00004 0.00002 0.00006 1.69173 A27 1.86893 -0.00002 -0.00011 -0.00008 -0.00019 1.86875 A28 1.94214 0.00002 0.00003 0.00007 0.00010 1.94223 A29 2.15655 0.00000 -0.00001 0.00000 -0.00002 2.15653 A30 2.15356 0.00000 0.00001 0.00000 0.00000 2.15356 A31 1.97302 0.00000 0.00001 0.00001 0.00002 1.97303 A32 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A33 2.15737 0.00000 0.00001 0.00000 0.00001 2.15738 A34 1.97160 0.00000 0.00000 -0.00001 -0.00001 1.97159 D1 0.88542 -0.00001 0.00012 -0.00011 0.00001 0.88543 D2 3.12388 -0.00001 0.00000 -0.00012 -0.00012 3.12376 D3 -1.05813 0.00001 0.00020 -0.00004 0.00016 -1.05798 D4 -2.24983 -0.00001 0.00005 -0.00004 0.00001 -2.24982 D5 -0.01138 0.00000 -0.00007 -0.00005 -0.00011 -0.01149 D6 2.08979 0.00001 0.00013 0.00003 0.00016 2.08996 D7 0.03636 -0.00001 -0.00015 0.00010 -0.00006 0.03631 D8 -3.13256 0.00000 -0.00006 -0.00010 -0.00016 -3.13272 D9 -3.11203 -0.00001 -0.00008 0.00002 -0.00006 -3.11210 D10 0.00223 0.00000 0.00001 -0.00018 -0.00017 0.00206 D11 -0.87229 0.00001 -0.00041 -0.00006 -0.00048 -0.87277 D12 2.28041 0.00000 -0.00011 -0.00033 -0.00044 2.27996 D13 -3.12000 0.00001 -0.00020 -0.00012 -0.00031 -3.12031 D14 0.03270 0.00000 0.00010 -0.00038 -0.00028 0.03242 D15 1.08005 0.00002 -0.00021 -0.00009 -0.00030 1.07974 D16 -2.05044 0.00002 0.00009 -0.00036 -0.00027 -2.05071 D17 0.93847 -0.00001 -0.00023 -0.00008 -0.00031 0.93816 D18 2.94241 0.00001 -0.00022 -0.00002 -0.00023 2.94218 D19 -1.08057 -0.00002 -0.00027 -0.00009 -0.00036 -1.08093 D20 0.92337 0.00000 -0.00025 -0.00003 -0.00028 0.92309 D21 3.08463 0.00000 -0.00023 0.00000 -0.00023 3.08441 D22 -1.19461 0.00001 -0.00022 0.00006 -0.00015 -1.19476 D23 -0.00327 0.00000 0.00066 0.00021 0.00087 -0.00241 D24 3.14088 0.00000 0.00134 0.00007 0.00141 -3.14089 D25 3.12690 0.00001 0.00035 0.00048 0.00083 3.12773 D26 -0.01213 0.00000 0.00103 0.00034 0.00138 -0.01076 D27 3.11974 0.00001 0.00017 0.00000 0.00017 3.11991 D28 -0.00283 0.00001 -0.00015 0.00033 0.00018 -0.00265 D29 -0.00931 0.00000 0.00051 -0.00030 0.00021 -0.00911 D30 -3.13188 0.00000 0.00019 0.00003 0.00022 -3.13166 D31 0.88089 -0.00001 -0.00063 -0.00020 -0.00084 0.88006 D32 -3.13970 -0.00001 -0.00068 -0.00007 -0.00074 -3.14044 D33 -1.13905 -0.00003 -0.00069 -0.00020 -0.00089 -1.13994 D34 -2.26316 -0.00001 -0.00129 -0.00007 -0.00136 -2.26452 D35 -0.00057 0.00000 -0.00133 0.00007 -0.00126 -0.00183 D36 2.00009 -0.00002 -0.00135 -0.00006 -0.00141 1.99868 D37 3.12998 0.00001 -0.00017 0.00023 0.00007 3.13004 D38 0.00191 0.00000 -0.00030 0.00008 -0.00022 0.00169 D39 -0.00882 0.00000 0.00058 0.00008 0.00066 -0.00816 D40 -3.13688 0.00000 0.00044 -0.00007 0.00037 -3.13651 D41 -0.92867 0.00001 0.00034 0.00004 0.00037 -0.92829 D42 2.23822 0.00001 0.00026 0.00022 0.00047 2.23869 D43 3.09574 0.00000 0.00028 -0.00010 0.00018 3.09592 D44 -0.02056 0.00000 0.00020 0.00008 0.00028 -0.02028 D45 1.10923 0.00000 0.00013 -0.00003 0.00010 1.10932 D46 -2.00707 -0.00001 0.00005 0.00015 0.00019 -2.00688 D47 0.99931 0.00002 0.00006 -0.00003 0.00003 0.99934 D48 -1.04241 0.00000 -0.00017 -0.00010 -0.00026 -1.04267 D49 3.12267 0.00000 -0.00005 -0.00009 -0.00014 3.12253 D50 0.06167 0.00000 0.00024 0.00012 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 0.002791 0.001800 NO RMS Displacement 0.000781 0.001200 YES Predicted change in Energy=-7.358828D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123013 -1.250010 1.566786 2 6 0 0.426489 0.171842 1.227775 3 6 0 -0.801545 0.845854 0.664399 4 6 0 -1.430671 0.055459 -0.423169 5 6 0 -0.679361 -1.242953 -0.706875 6 6 0 -0.462642 -1.975602 0.600749 7 1 0 0.378871 -1.614870 2.553905 8 1 0 0.891164 0.740652 2.052669 9 1 0 -1.121317 -1.858920 -1.515465 10 1 0 -0.757313 -3.011337 0.675839 11 8 0 0.628528 -0.909100 -1.219882 12 16 0 1.604304 0.076810 -0.233329 13 8 0 1.718305 1.421901 -0.778579 14 6 0 -2.523656 0.403555 -1.102852 15 1 0 -2.948716 -0.193578 -1.897475 16 1 0 -3.070011 1.320053 -0.923032 17 6 0 -1.240431 2.027131 1.105993 18 1 0 -2.106039 2.530354 0.699353 19 1 0 -0.759001 2.587142 1.893888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492879 0.000000 3 C 2.462062 1.509885 0.000000 4 C 2.842200 2.487611 1.484362 0.000000 5 C 2.411096 2.639587 2.501687 1.526705 0.000000 6 C 1.342648 2.407329 2.842450 2.471982 1.514470 7 H 1.083048 2.225585 3.319454 3.863601 3.448313 8 H 2.188349 1.104498 2.191717 3.462684 3.743837 9 H 3.379260 3.747675 3.488533 2.225681 1.108404 10 H 2.161257 3.440734 3.857461 3.326630 2.246142 11 O 2.852592 2.683334 2.945418 2.409445 1.444024 12 S 2.682366 1.879124 2.680570 3.040982 2.679766 13 O 3.896768 2.693862 2.960348 3.451019 3.585441 14 C 4.106835 3.766812 2.506885 1.333325 2.503839 15 H 4.748965 4.614405 3.500566 2.130741 2.769241 16 H 4.795812 4.262613 2.809046 2.129905 3.511542 17 C 3.579240 2.497108 1.335305 2.502402 3.780838 18 H 4.473507 3.500787 2.130838 2.800230 4.272088 19 H 3.950782 2.771781 2.132027 3.497044 4.630328 6 7 8 9 10 6 C 0.000000 7 H 2.157103 0.000000 8 H 3.364357 2.462147 0.000000 9 H 2.219421 4.343950 4.851745 0.000000 10 H 1.079452 2.601570 4.323258 2.502474 0.000000 11 O 2.375453 3.847325 3.674269 2.012830 3.151779 12 S 3.029909 3.483123 2.484963 3.580493 3.992553 13 O 4.266392 4.703352 3.027248 4.401163 5.281819 14 C 3.579165 5.086312 4.661753 2.693621 4.236177 15 H 3.949342 5.736523 5.587585 2.501736 4.400450 16 H 4.470081 5.709435 4.988127 3.775480 5.163903 17 C 4.108783 4.240608 2.663629 4.689096 5.079822 18 H 4.797304 5.176585 3.744026 5.014063 5.703504 19 H 4.751703 4.403099 2.481489 5.614484 5.729452 11 12 13 14 15 11 O 0.000000 12 S 1.702188 0.000000 13 O 2.610733 1.455872 0.000000 14 C 3.416580 4.231180 4.374519 0.000000 15 H 3.710496 4.855151 5.063871 1.081050 0.000000 16 H 4.328560 4.885751 4.791577 1.082038 1.804253 17 C 4.186186 3.700007 3.559780 3.026823 4.107384 18 H 4.794911 4.544934 4.247184 2.818798 3.856608 19 H 4.883085 4.051177 3.825823 4.106399 5.186684 16 17 18 19 16 H 0.000000 17 C 2.822103 0.000000 18 H 2.241920 1.080679 0.000000 19 H 3.857632 1.079892 1.801292 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 0.349389 -0.986060 1.704308 2 6 0 0.458298 0.401428 1.164211 3 6 0 -0.851956 0.822209 0.542979 4 6 0 -1.376086 -0.189019 -0.408879 5 6 0 -0.459723 -1.404291 -0.528135 6 6 0 -0.139620 -1.910895 0.862731 7 1 0 0.657325 -1.171672 2.725932 8 1 0 0.847547 1.136665 1.890730 9 1 0 -0.820066 -2.180525 -1.232531 10 1 0 -0.292883 -2.955437 1.087807 11 8 0 0.788903 -0.976904 -1.114206 12 16 0 1.629881 0.257544 -0.297910 13 8 0 1.560088 1.515803 -1.026935 14 6 0 -2.509638 -0.086662 -1.103385 15 1 0 -2.855672 -0.840229 -1.796975 16 1 0 -3.172471 0.766169 -1.039049 17 6 0 -1.442152 1.985802 0.827166 18 1 0 -2.369527 2.308663 0.375941 19 1 0 -1.035335 2.709405 1.517865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572626 1.1201248 0.9691564 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 352.8268308295 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:\Transition_state\Exercise 3\Second butadiene frag\Exo_pdt_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000192 -0.000127 -0.000366 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) = -0.323588812925E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-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 0.000003579 0.000006961 0.000001629 2 6 -0.000001790 -0.000008641 0.000015787 3 6 -0.000008746 0.000005670 -0.000013600 4 6 -0.000002524 0.000003409 0.000000995 5 6 -0.000015772 -0.000003744 0.000016781 6 6 0.000001601 0.000006317 -0.000008063 7 1 -0.000000843 -0.000000531 -0.000000476 8 1 -0.000002387 -0.000000555 0.000000824 9 1 -0.000000814 -0.000001383 -0.000002724 10 1 0.000000976 -0.000003413 0.000001077 11 8 0.000019280 0.000001557 0.000000353 12 16 0.000001372 -0.000027891 -0.000014133 13 8 0.000002772 0.000025790 -0.000002125 14 6 -0.000002502 -0.000000399 0.000005068 15 1 0.000000896 -0.000000006 -0.000000045 16 1 0.000003267 0.000001185 -0.000002012 17 6 0.000003814 -0.000002394 -0.000000938 18 1 -0.000000699 -0.000000654 0.000000233 19 1 -0.000001479 -0.000001278 0.000001369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027891 RMS 0.000007831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024841 RMS 0.000003959 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=-7.36D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 4.10D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00240 0.01197 0.01228 0.01322 0.01762 Eigenvalues --- 0.01897 0.02055 0.02899 0.02955 0.02993 Eigenvalues --- 0.03858 0.04961 0.05280 0.05323 0.07016 Eigenvalues --- 0.07155 0.08246 0.10001 0.11240 0.11815 Eigenvalues --- 0.13324 0.15990 0.15997 0.16000 0.16000 Eigenvalues --- 0.16007 0.16016 0.17898 0.20683 0.22396 Eigenvalues --- 0.24956 0.25056 0.28109 0.28696 0.29816 Eigenvalues --- 0.31376 0.31935 0.32793 0.33195 0.33899 Eigenvalues --- 0.35619 0.35752 0.35872 0.35909 0.35994 Eigenvalues --- 0.36060 0.37639 0.51681 0.58423 0.59209 Eigenvalues --- 0.91283 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.11063895D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09920 -0.09218 -0.03485 0.03183 -0.00401 Iteration 1 RMS(Cart)= 0.00008328 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 2.82113 -0.00001 -0.00001 -0.00002 -0.00003 2.82111 R2 2.53724 0.00000 0.00000 0.00000 0.00000 2.53724 R3 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R4 2.85327 0.00001 0.00001 0.00003 0.00003 2.85330 R5 2.08720 0.00000 0.00001 0.00000 0.00000 2.08720 R6 3.55103 0.00001 0.00001 0.00004 0.00005 3.55108 R7 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80501 R8 2.52336 0.00000 0.00000 -0.00001 -0.00001 2.52335 R9 2.88505 0.00000 0.00000 0.00001 0.00000 2.88506 R10 2.51962 0.00000 0.00000 -0.00001 0.00000 2.51962 R11 2.86193 -0.00001 -0.00002 -0.00001 -0.00002 2.86191 R12 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R13 2.72881 0.00002 0.00002 0.00004 0.00006 2.72887 R14 2.03987 0.00000 0.00000 0.00001 0.00001 2.03988 R15 3.21667 -0.00001 0.00002 -0.00002 0.00000 3.21667 R16 2.75120 0.00002 0.00002 0.00002 0.00004 2.75124 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R18 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R19 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R20 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 A1 2.02638 0.00000 0.00000 0.00000 -0.00001 2.02638 A2 2.07123 0.00000 0.00000 0.00001 0.00001 2.07123 A3 2.18555 0.00000 0.00001 -0.00001 0.00000 2.18555 A4 1.92256 0.00000 0.00003 0.00000 0.00003 1.92259 A5 1.98933 0.00000 -0.00002 0.00000 -0.00001 1.98931 A6 1.82949 0.00000 0.00002 -0.00001 0.00001 1.82950 A7 1.97246 0.00000 -0.00001 -0.00001 -0.00001 1.97245 A8 1.81547 0.00000 -0.00005 0.00001 -0.00004 1.81543 A9 1.92097 0.00000 0.00003 0.00000 0.00003 1.92100 A10 1.96103 0.00000 0.00000 0.00001 0.00001 1.96103 A11 2.13985 0.00000 -0.00001 -0.00001 -0.00001 2.13984 A12 2.18225 0.00000 0.00001 0.00000 0.00001 2.18226 A13 1.96106 0.00000 0.00000 0.00000 -0.00001 1.96106 A14 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A15 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A16 1.89800 0.00000 0.00003 0.00002 0.00005 1.89806 A17 1.99541 0.00000 0.00000 0.00000 0.00000 1.99541 A18 1.89137 0.00000 -0.00004 0.00000 -0.00003 1.89134 A19 2.00214 0.00000 -0.00002 0.00001 -0.00001 2.00213 A20 1.86395 0.00000 0.00001 -0.00003 -0.00002 1.86394 A21 1.80334 0.00000 0.00001 -0.00001 0.00000 1.80334 A22 2.00668 0.00000 0.00001 0.00001 0.00001 2.00669 A23 2.19883 0.00000 0.00000 -0.00002 -0.00001 2.19882 A24 2.07736 0.00000 -0.00001 0.00001 0.00000 2.07736 A25 2.03444 0.00000 -0.00001 0.00000 -0.00001 2.03443 A26 1.69173 0.00000 0.00000 -0.00001 0.00000 1.69172 A27 1.86875 -0.00001 -0.00003 -0.00004 -0.00007 1.86868 A28 1.94223 0.00001 0.00003 0.00004 0.00007 1.94231 A29 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A30 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A31 1.97303 0.00000 0.00000 0.00001 0.00001 1.97304 A32 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A33 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A34 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 D1 0.88543 0.00000 -0.00002 0.00001 -0.00001 0.88542 D2 3.12376 0.00000 -0.00002 0.00000 -0.00002 3.12374 D3 -1.05798 0.00000 0.00002 0.00000 0.00002 -1.05796 D4 -2.24982 0.00000 -0.00002 0.00000 -0.00003 -2.24985 D5 -0.01149 0.00000 -0.00002 -0.00001 -0.00003 -0.01152 D6 2.08996 0.00000 0.00001 -0.00001 0.00001 2.08996 D7 0.03631 0.00000 -0.00002 -0.00002 -0.00004 0.03627 D8 -3.13272 0.00000 -0.00003 -0.00002 -0.00005 -3.13278 D9 -3.11210 0.00000 -0.00001 -0.00001 -0.00002 -3.11212 D10 0.00206 0.00000 -0.00002 -0.00001 -0.00004 0.00202 D11 -0.87277 0.00000 0.00003 -0.00002 0.00001 -0.87276 D12 2.27996 0.00000 0.00006 -0.00011 -0.00006 2.27990 D13 -3.12031 0.00000 0.00004 -0.00002 0.00002 -3.12029 D14 0.03242 0.00000 0.00006 -0.00011 -0.00005 0.03237 D15 1.07974 0.00000 0.00004 -0.00002 0.00002 1.07976 D16 -2.05071 0.00000 0.00007 -0.00012 -0.00005 -2.05077 D17 0.93816 0.00000 -0.00002 0.00001 -0.00001 0.93815 D18 2.94218 0.00000 0.00001 0.00004 0.00005 2.94222 D19 -1.08093 0.00000 -0.00004 0.00001 -0.00003 -1.08096 D20 0.92309 0.00000 -0.00001 0.00004 0.00003 0.92312 D21 3.08441 0.00000 -0.00001 0.00001 -0.00001 3.08440 D22 -1.19476 0.00000 0.00002 0.00004 0.00005 -1.19471 D23 -0.00241 0.00000 -0.00001 0.00003 0.00002 -0.00238 D24 -3.14089 0.00000 0.00002 0.00009 0.00011 -3.14078 D25 3.12773 0.00000 -0.00004 0.00013 0.00009 3.12782 D26 -0.01076 0.00000 0.00000 0.00019 0.00018 -0.01058 D27 3.11991 0.00000 -0.00003 0.00010 0.00008 3.11999 D28 -0.00265 0.00000 0.00002 -0.00004 -0.00002 -0.00267 D29 -0.00911 0.00000 0.00001 -0.00001 0.00000 -0.00911 D30 -3.13166 0.00000 0.00005 -0.00015 -0.00010 -3.13176 D31 0.88006 0.00000 -0.00002 -0.00004 -0.00006 0.88000 D32 -3.14044 0.00000 -0.00002 -0.00001 -0.00002 -3.14046 D33 -1.13994 0.00000 -0.00003 -0.00002 -0.00005 -1.13999 D34 -2.26452 0.00000 -0.00005 -0.00009 -0.00014 -2.26466 D35 -0.00183 0.00000 -0.00005 -0.00006 -0.00011 -0.00194 D36 1.99868 0.00000 -0.00006 -0.00007 -0.00013 1.99854 D37 3.13004 0.00000 -0.00001 -0.00002 -0.00004 3.13000 D38 0.00169 0.00000 0.00001 0.00006 0.00007 0.00176 D39 -0.00816 0.00000 0.00002 0.00003 0.00006 -0.00810 D40 -3.13651 0.00000 0.00005 0.00012 0.00017 -3.13634 D41 -0.92829 0.00000 0.00003 0.00003 0.00006 -0.92823 D42 2.23869 0.00000 0.00005 0.00003 0.00008 2.23877 D43 3.09592 0.00000 0.00002 0.00000 0.00002 3.09595 D44 -0.02028 0.00000 0.00003 0.00000 0.00004 -0.02024 D45 1.10932 0.00000 0.00001 0.00003 0.00004 1.10936 D46 -2.00688 0.00000 0.00003 0.00003 0.00006 -2.00682 D47 0.99934 0.00000 0.00002 0.00000 0.00001 0.99935 D48 -1.04267 0.00000 -0.00001 -0.00002 -0.00002 -1.04269 D49 3.12253 0.00000 0.00000 -0.00001 -0.00001 3.12252 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 0.000325 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-4.119632D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3426 -DE/DX = 0.0 ! ! R3 R(1,7) 1.083 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5099 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1045 -DE/DX = 0.0 ! ! R6 R(2,12) 1.8791 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4844 -DE/DX = 0.0 ! ! R8 R(3,17) 1.3353 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5267 -DE/DX = 0.0 ! ! R10 R(4,14) 1.3333 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5145 -DE/DX = 0.0 ! ! R12 R(5,9) 1.1084 -DE/DX = 0.0 ! ! R13 R(5,11) 1.444 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0795 -DE/DX = 0.0 ! ! R15 R(11,12) 1.7022 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4559 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0811 -DE/DX = 0.0 ! ! R18 R(14,16) 1.082 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0807 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0799 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1033 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.6726 -DE/DX = 0.0 ! ! A3 A(6,1,7) 125.2231 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.1547 -DE/DX = 0.0 ! ! A5 A(1,2,8) 113.9799 -DE/DX = 0.0 ! ! A6 A(1,2,12) 104.8221 -DE/DX = 0.0 ! ! A7 A(3,2,8) 113.0138 -DE/DX = 0.0 ! ! A8 A(3,2,12) 104.0188 -DE/DX = 0.0 ! ! A9 A(8,2,12) 110.0632 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3586 -DE/DX = 0.0 ! ! A11 A(2,3,17) 122.6044 -DE/DX = 0.0 ! ! A12 A(4,3,17) 125.0336 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3607 -DE/DX = 0.0 ! ! A14 A(3,4,14) 125.5855 -DE/DX = 0.0 ! ! A15 A(5,4,14) 122.0535 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.7476 -DE/DX = 0.0 ! ! A17 A(4,5,9) 114.3285 -DE/DX = 0.0 ! ! A18 A(4,5,11) 108.3676 -DE/DX = 0.0 ! ! A19 A(6,5,9) 114.7141 -DE/DX = 0.0 ! ! A20 A(6,5,11) 106.7967 -DE/DX = 0.0 ! ! A21 A(9,5,11) 103.3239 -DE/DX = 0.0 ! ! A22 A(1,6,5) 114.9744 -DE/DX = 0.0 ! ! A23 A(1,6,10) 125.9837 -DE/DX = 0.0 ! ! A24 A(5,6,10) 119.0238 -DE/DX = 0.0 ! ! A25 A(5,11,12) 116.5649 -DE/DX = 0.0 ! ! A26 A(2,12,11) 96.9288 -DE/DX = 0.0 ! ! A27 A(2,12,13) 107.0712 -DE/DX = 0.0 ! ! A28 A(11,12,13) 111.2817 -DE/DX = 0.0 ! ! A29 A(4,14,15) 123.5601 -DE/DX = 0.0 ! ! A30 A(4,14,16) 123.3897 -DE/DX = 0.0 ! ! A31 A(15,14,16) 113.0464 -DE/DX = 0.0 ! ! A32 A(3,17,18) 123.4198 -DE/DX = 0.0 ! ! A33 A(3,17,19) 123.6087 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.9636 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 50.7314 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 178.9784 -DE/DX = 0.0 ! ! D3 D(6,1,2,12) -60.6176 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -128.9054 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.6584 -DE/DX = 0.0 ! ! D6 D(7,1,2,12) 119.7456 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 2.0802 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -179.4918 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -178.3099 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) 0.118 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -50.0058 -DE/DX = 0.0 ! ! D12 D(1,2,3,17) 130.6323 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -178.7807 -DE/DX = 0.0 ! ! D14 D(8,2,3,17) 1.8574 -DE/DX = 0.0 ! ! D15 D(12,2,3,4) 61.8646 -DE/DX = 0.0 ! ! D16 D(12,2,3,17) -117.4973 -DE/DX = 0.0 ! ! D17 D(1,2,12,11) 53.7527 -DE/DX = 0.0 ! ! D18 D(1,2,12,13) 168.5743 -DE/DX = 0.0 ! ! D19 D(3,2,12,11) -61.9326 -DE/DX = 0.0 ! ! D20 D(3,2,12,13) 52.889 -DE/DX = 0.0 ! ! D21 D(8,2,12,11) 176.7235 -DE/DX = 0.0 ! ! D22 D(8,2,12,13) -68.4549 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.1379 -DE/DX = 0.0 ! ! D24 D(2,3,4,14) -179.9599 -DE/DX = 0.0 ! ! D25 D(17,3,4,5) 179.2056 -DE/DX = 0.0 ! ! D26 D(17,3,4,14) -0.6164 -DE/DX = 0.0 ! ! D27 D(2,3,17,18) 178.7576 -DE/DX = 0.0 ! ! D28 D(2,3,17,19) -0.1517 -DE/DX = 0.0 ! ! D29 D(4,3,17,18) -0.5217 -DE/DX = 0.0 ! ! D30 D(4,3,17,19) -179.431 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 50.4236 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -179.934 -DE/DX = 0.0 ! ! D33 D(3,4,5,11) -65.3135 -DE/DX = 0.0 ! ! D34 D(14,4,5,6) -129.7472 -DE/DX = 0.0 ! ! D35 D(14,4,5,9) -0.1048 -DE/DX = 0.0 ! ! D36 D(14,4,5,11) 114.5157 -DE/DX = 0.0 ! ! D37 D(3,4,14,15) 179.3382 -DE/DX = 0.0 ! ! D38 D(3,4,14,16) 0.097 -DE/DX = 0.0 ! ! D39 D(5,4,14,15) -0.4675 -DE/DX = 0.0 ! ! D40 D(5,4,14,16) -179.7087 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -53.1873 -DE/DX = 0.0 ! ! D42 D(4,5,6,10) 128.2675 -DE/DX = 0.0 ! ! D43 D(9,5,6,1) 177.3834 -DE/DX = 0.0 ! ! D44 D(9,5,6,10) -1.1618 -DE/DX = 0.0 ! ! D45 D(11,5,6,1) 63.5596 -DE/DX = 0.0 ! ! D46 D(11,5,6,10) -114.9857 -DE/DX = 0.0 ! ! D47 D(4,5,11,12) 57.258 -DE/DX = 0.0 ! ! D48 D(6,5,11,12) -59.7406 -DE/DX = 0.0 ! ! D49 D(9,5,11,12) 178.9076 -DE/DX = 0.0 ! ! D50 D(5,11,12,2) 3.554 -DE/DX = 0.0 ! ! D51 D(5,11,12,13) -107.8349 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123013 -1.250010 1.566786 2 6 0 0.426489 0.171842 1.227775 3 6 0 -0.801545 0.845854 0.664399 4 6 0 -1.430671 0.055459 -0.423169 5 6 0 -0.679361 -1.242953 -0.706875 6 6 0 -0.462642 -1.975602 0.600749 7 1 0 0.378871 -1.614870 2.553905 8 1 0 0.891164 0.740652 2.052669 9 1 0 -1.121317 -1.858920 -1.515465 10 1 0 -0.757313 -3.011337 0.675839 11 8 0 0.628528 -0.909100 -1.219882 12 16 0 1.604304 0.076810 -0.233329 13 8 0 1.718305 1.421901 -0.778579 14 6 0 -2.523656 0.403555 -1.102852 15 1 0 -2.948716 -0.193578 -1.897475 16 1 0 -3.070011 1.320053 -0.923032 17 6 0 -1.240431 2.027131 1.105993 18 1 0 -2.106039 2.530354 0.699353 19 1 0 -0.759001 2.587142 1.893888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492879 0.000000 3 C 2.462062 1.509885 0.000000 4 C 2.842200 2.487611 1.484362 0.000000 5 C 2.411096 2.639587 2.501687 1.526705 0.000000 6 C 1.342648 2.407329 2.842450 2.471982 1.514470 7 H 1.083048 2.225585 3.319454 3.863601 3.448313 8 H 2.188349 1.104498 2.191717 3.462684 3.743837 9 H 3.379260 3.747675 3.488533 2.225681 1.108404 10 H 2.161257 3.440734 3.857461 3.326630 2.246142 11 O 2.852592 2.683334 2.945418 2.409445 1.444024 12 S 2.682366 1.879124 2.680570 3.040982 2.679766 13 O 3.896768 2.693862 2.960348 3.451019 3.585441 14 C 4.106835 3.766812 2.506885 1.333325 2.503839 15 H 4.748965 4.614405 3.500566 2.130741 2.769241 16 H 4.795812 4.262613 2.809046 2.129905 3.511542 17 C 3.579240 2.497108 1.335305 2.502402 3.780838 18 H 4.473507 3.500787 2.130838 2.800230 4.272088 19 H 3.950782 2.771781 2.132027 3.497044 4.630328 6 7 8 9 10 6 C 0.000000 7 H 2.157103 0.000000 8 H 3.364357 2.462147 0.000000 9 H 2.219421 4.343950 4.851745 0.000000 10 H 1.079452 2.601570 4.323258 2.502474 0.000000 11 O 2.375453 3.847325 3.674269 2.012830 3.151779 12 S 3.029909 3.483123 2.484963 3.580493 3.992553 13 O 4.266392 4.703352 3.027248 4.401163 5.281819 14 C 3.579165 5.086312 4.661753 2.693621 4.236177 15 H 3.949342 5.736523 5.587585 2.501736 4.400450 16 H 4.470081 5.709435 4.988127 3.775480 5.163903 17 C 4.108783 4.240608 2.663629 4.689096 5.079822 18 H 4.797304 5.176585 3.744026 5.014063 5.703504 19 H 4.751703 4.403099 2.481489 5.614484 5.729452 11 12 13 14 15 11 O 0.000000 12 S 1.702188 0.000000 13 O 2.610733 1.455872 0.000000 14 C 3.416580 4.231180 4.374519 0.000000 15 H 3.710496 4.855151 5.063871 1.081050 0.000000 16 H 4.328560 4.885751 4.791577 1.082038 1.804253 17 C 4.186186 3.700007 3.559780 3.026823 4.107384 18 H 4.794911 4.544934 4.247184 2.818798 3.856608 19 H 4.883085 4.051177 3.825823 4.106399 5.186684 16 17 18 19 16 H 0.000000 17 C 2.822103 0.000000 18 H 2.241920 1.080679 0.000000 19 H 3.857632 1.079892 1.801292 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 0.349389 -0.986060 1.704308 2 6 0 0.458298 0.401428 1.164211 3 6 0 -0.851956 0.822209 0.542979 4 6 0 -1.376086 -0.189019 -0.408879 5 6 0 -0.459723 -1.404291 -0.528135 6 6 0 -0.139620 -1.910895 0.862731 7 1 0 0.657325 -1.171672 2.725932 8 1 0 0.847547 1.136665 1.890730 9 1 0 -0.820066 -2.180525 -1.232531 10 1 0 -0.292883 -2.955437 1.087807 11 8 0 0.788903 -0.976904 -1.114206 12 16 0 1.629881 0.257544 -0.297910 13 8 0 1.560088 1.515803 -1.026935 14 6 0 -2.509638 -0.086662 -1.103385 15 1 0 -2.855672 -0.840229 -1.796975 16 1 0 -3.172471 0.766169 -1.039049 17 6 0 -1.442152 1.985802 0.827166 18 1 0 -2.369527 2.308663 0.375941 19 1 0 -1.035335 2.709405 1.517865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572626 1.1201248 0.9691564 ********************************************************************** 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 0.19192 -0.24201 -0.09656 0.42529 -0.11820 2 1PX -0.01441 0.03865 0.01887 -0.01313 0.04371 3 1PY 0.03310 0.01106 -0.05247 -0.00770 0.12819 4 1PZ -0.08722 0.08995 0.00067 -0.06072 0.04413 5 2 C 1S 0.28082 -0.14229 -0.20777 0.26618 0.19891 6 1PX -0.00425 0.07518 0.09087 0.02396 -0.04847 7 1PY -0.04009 0.08369 -0.03692 -0.11084 0.09286 8 1PZ -0.09240 -0.01360 -0.00232 0.05632 -0.02590 9 3 C 1S 0.20695 -0.17610 -0.39832 -0.10755 0.30629 10 1PX 0.06396 0.00081 0.04195 0.13481 0.01802 11 1PY -0.05382 0.06570 -0.04449 -0.02530 0.15539 12 1PZ -0.01203 0.01200 -0.01096 0.10157 0.08497 13 4 C 1S 0.17631 -0.24560 -0.24603 -0.37354 -0.20961 14 1PX 0.07431 -0.05256 0.06637 0.10896 0.06549 15 1PY -0.00753 0.03896 -0.10346 -0.02039 0.14310 16 1PZ 0.03171 -0.02204 -0.04881 0.09203 0.09309 17 5 C 1S 0.22334 -0.33412 0.13900 -0.14190 -0.26723 18 1PX 0.06395 -0.04650 0.18652 0.03324 0.13120 19 1PY 0.07644 -0.04939 -0.00388 -0.08531 0.04350 20 1PZ 0.03634 -0.04560 -0.08132 0.13516 -0.07863 21 6 C 1S 0.17475 -0.27807 0.00474 0.27672 -0.30049 22 1PX 0.01779 -0.01212 0.01511 0.06695 0.02349 23 1PY 0.08756 -0.09800 -0.02366 0.08488 -0.02184 24 1PZ -0.02624 0.03715 -0.06067 0.12407 0.02406 25 7 H 1S 0.04958 -0.06935 -0.03832 0.16653 -0.03881 26 8 H 1S 0.08800 -0.03200 -0.09530 0.10510 0.10477 27 9 H 1S 0.05773 -0.11222 0.05485 -0.08316 -0.13199 28 10 H 1S 0.04184 -0.08236 0.00579 0.09551 -0.12748 29 11 O 1S 0.30074 -0.21566 0.60746 -0.25991 0.34533 30 1PX -0.03878 0.12743 -0.06894 0.07623 0.07508 31 1PY 0.09014 0.06123 0.01322 -0.00361 0.07356 32 1PZ 0.11816 -0.08207 0.09937 -0.00177 0.02979 33 12 S 1S 0.52371 0.27512 0.06826 0.03646 0.07434 34 1PX -0.16420 0.03688 -0.04444 -0.00563 -0.08425 35 1PY 0.11635 0.25315 -0.13537 0.00438 -0.14246 36 1PZ -0.07557 -0.14136 -0.08504 0.10359 0.03362 37 1D 0 -0.00733 -0.00598 -0.00680 0.00882 0.00350 38 1D+1 -0.00534 0.00455 0.01422 -0.01370 0.00088 39 1D-1 -0.03232 -0.04494 0.01441 -0.00069 0.03590 40 1D+2 -0.03508 -0.04620 -0.00451 0.00586 0.01433 41 1D-2 0.01166 -0.00740 0.01861 -0.00313 0.01021 42 13 O 1S 0.39643 0.50345 -0.06001 -0.05326 -0.24208 43 1PX -0.01756 0.01561 -0.00394 -0.00010 -0.02210 44 1PY -0.20285 -0.19110 -0.00582 0.01457 0.03561 45 1PZ 0.11913 0.11184 -0.02588 0.01017 -0.02477 46 14 C 1S 0.04772 -0.10518 -0.19752 -0.38442 -0.23520 47 1PX 0.03650 -0.05631 -0.05601 -0.10653 -0.06223 48 1PY -0.00325 0.01252 -0.02149 0.00548 0.05227 49 1PZ 0.01942 -0.03231 -0.05836 -0.06054 -0.01990 50 15 H 1S 0.01492 -0.03801 -0.05855 -0.14598 -0.11136 51 16 H 1S 0.01416 -0.03212 -0.08922 -0.14878 -0.06591 52 17 C 1S 0.06487 -0.06307 -0.30866 -0.12960 0.35011 53 1PX 0.02933 -0.01294 -0.04949 0.01612 0.06917 54 1PY -0.04176 0.04183 0.11167 0.04107 -0.07964 55 1PZ -0.00969 0.00960 0.02883 0.04084 -0.00372 56 18 H 1S 0.01768 -0.02296 -0.11709 -0.07413 0.11962 57 19 H 1S 0.02277 -0.01771 -0.11012 -0.03094 0.14826 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 -0.12150 0.29842 -0.19104 -0.15812 -0.23641 2 1PX -0.06777 -0.02324 -0.07391 0.05041 -0.09734 3 1PY -0.14748 -0.21897 -0.18203 0.02657 -0.05525 4 1PZ -0.03706 0.03168 -0.12968 -0.05556 -0.15012 5 2 C 1S -0.25428 -0.25342 -0.25984 0.11397 0.14314 6 1PX -0.09732 0.02550 -0.00985 0.20744 -0.15375 7 1PY 0.07351 -0.09297 -0.00730 0.09505 0.20629 8 1PZ -0.00908 0.07608 -0.23582 -0.02913 -0.08231 9 3 C 1S 0.13919 -0.08711 0.10099 -0.23438 0.21438 10 1PX -0.10242 -0.17584 -0.08186 0.05817 0.15819 11 1PY 0.16715 0.16060 -0.08138 0.21383 -0.01250 12 1PZ 0.03944 0.00584 -0.14274 0.11807 0.08647 13 4 C 1S -0.13215 -0.09592 0.13885 -0.23077 -0.18988 14 1PX 0.15599 -0.21681 0.08148 -0.10670 -0.08205 15 1PY -0.04152 0.10680 0.06979 -0.15818 0.15107 16 1PZ 0.09464 -0.06607 0.12675 -0.15696 0.06393 17 5 C 1S 0.29069 -0.27970 -0.07801 0.18774 -0.12151 18 1PX 0.05508 0.08621 -0.09387 -0.02394 0.15169 19 1PY -0.10890 -0.05116 0.04006 -0.19324 -0.17700 20 1PZ 0.03281 0.04361 0.22748 0.01291 0.11047 21 6 C 1S 0.24500 0.25726 0.20443 0.09802 0.25374 22 1PX -0.04530 0.09330 -0.03761 -0.03840 -0.04307 23 1PY -0.05201 -0.00879 -0.04218 -0.10096 -0.18150 24 1PZ -0.10930 0.22487 -0.01648 -0.16444 -0.06086 25 7 H 1S -0.06995 0.17004 -0.15523 -0.09671 -0.21095 26 8 H 1S -0.10485 -0.11196 -0.21339 0.12158 0.08072 27 9 H 1S 0.14408 -0.12941 -0.11486 0.16650 -0.05008 28 10 H 1S 0.13056 0.14163 0.11744 0.08662 0.22417 29 11 O 1S -0.03121 0.24662 -0.15883 -0.17746 0.10964 30 1PX -0.16327 0.16536 0.24939 0.00996 0.05322 31 1PY -0.14713 0.05517 0.23759 -0.00812 -0.10400 32 1PZ -0.00917 -0.02201 0.10394 0.08499 -0.01877 33 12 S 1S -0.21770 -0.00711 0.33605 0.32351 -0.13906 34 1PX 0.08115 0.04392 -0.06030 -0.02781 -0.02143 35 1PY 0.12331 -0.07303 -0.15268 -0.02175 0.03154 36 1PZ -0.08711 -0.13914 -0.05452 0.14796 0.01491 37 1D 0 -0.01271 -0.00577 -0.00591 0.00957 -0.00411 38 1D+1 0.00624 0.02020 0.01363 -0.01446 -0.00825 39 1D-1 -0.03084 0.00423 0.03083 0.01176 0.00713 40 1D+2 -0.01380 -0.01988 0.00465 0.00800 -0.00043 41 1D-2 -0.01009 0.01288 0.01618 -0.00281 -0.00903 42 13 O 1S 0.26604 0.06955 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1.03394 23 1PY 1.07395 24 1PZ 1.01317 25 7 H 1S 0.85033 26 8 H 1S 0.82108 27 9 H 1S 0.85108 28 10 H 1S 0.83581 29 11 O 1S 1.88038 30 1PX 1.42523 31 1PY 1.61762 32 1PZ 1.64917 33 12 S 1S 1.85370 34 1PX 1.03371 35 1PY 0.76811 36 1PZ 0.80303 37 1D 0 0.06488 38 1D+1 0.05177 39 1D-1 0.06994 40 1D+2 0.08304 41 1D-2 0.09436 42 13 O 1S 1.88300 43 1PX 1.73934 44 1PY 1.41170 45 1PZ 1.61867 46 14 C 1S 1.12114 47 1PX 1.03337 48 1PY 1.12303 49 1PZ 1.03425 50 15 H 1S 0.84308 51 16 H 1S 0.83930 52 17 C 1S 1.12038 53 1PX 1.10700 54 1PY 1.04192 55 1PZ 1.09081 56 18 H 1S 0.83723 57 19 H 1S 0.83919 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095680 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414659 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.912294 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047122 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843439 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250173 7 H 0.000000 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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 0.850329 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821077 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851076 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.835805 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572395 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.822540 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.652713 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.311786 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843083 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839298 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.360114 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837229 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.839187 Mulliken charges: 1 1 C -0.095680 2 C -0.414659 3 C 0.087706 4 C -0.047122 5 C 0.156561 6 C -0.250173 7 H 0.149671 8 H 0.178923 9 H 0.148924 10 H 0.164195 11 O -0.572395 12 S 1.177460 13 O -0.652713 14 C -0.311786 15 H 0.156917 16 H 0.160702 17 C -0.360114 18 H 0.162771 19 H 0.160813 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053991 2 C -0.235736 3 C 0.087706 4 C -0.047122 5 C 0.305485 6 C -0.085979 11 O -0.572395 12 S 1.177460 13 O -0.652713 14 C 0.005833 17 C -0.036530 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268308295D+02 E-N=-6.337255000683D+02 KE=-3.453672835076D+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 -0.212855 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 -0.213127 45 V 0.202662 -0.185797 46 V 0.203841 -0.172925 47 V 0.204274 -0.195065 48 V 0.206949 -0.169115 49 V 0.209804 -0.164206 50 V 0.211839 -0.215102 51 V 0.213486 -0.223918 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 -0.246401 57 V 0.267661 -0.036068 Total kinetic energy from orbitals=-3.453672835076D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|C8H8O2S1|ZWL115|26-Jan-20 18|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.1230127113,-1.25000956 07,1.5667855765|C,0.426489286,0.1718420684,1.2277753997|C,-0.801544629 2,0.8458540959,0.6643993422|C,-1.4306709641,0.0554587475,-0.4231690016 |C,-0.6793605959,-1.24295298,-0.7068745301|C,-0.4626418302,-1.97560216 99,0.6007488233|H,0.3788706672,-1.6148701803,2.5539054896|H,0.89116439 87,0.7406517142,2.0526690393|H,-1.1213169993,-1.858919637,-1.515465056 3|H,-0.7573133654,-3.0113368067,0.6758391759|O,0.6285278438,-0.9091002 61,-1.219882179|S,1.6043043025,0.0768099271,-0.2333294021|O,1.71830533 05,1.4219006888,-0.7785793111|C,-2.5236556727,0.4035550722,-1.10285195 46|H,-2.9487163826,-0.1935776672,-1.8974750281|H,-3.070010848,1.320052 5634,-0.9230320263|C,-1.2404307205,2.0271306613,1.1059928835|H,-2.1060 394983,2.5303542339,0.6993534467|H,-0.7590010338,2.5871424901,1.893888 3126||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0323589|RMSD=6.566e-009 |RMSF=7.831e-006|Dipole=-0.4067732,-0.7355411,1.2791034|PG=C01 [X(C8H8 O2S1)]||@ TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 11:36:37 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition_state\Exercise 3\Second butadiene frag\Exo_pdt_freq_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1230127113,-1.2500095607,1.5667855765 C,0,0.426489286,0.1718420684,1.2277753997 C,0,-0.8015446292,0.8458540959,0.6643993422 C,0,-1.4306709641,0.0554587475,-0.4231690016 C,0,-0.6793605959,-1.24295298,-0.7068745301 C,0,-0.4626418302,-1.9756021699,0.6007488233 H,0,0.3788706672,-1.6148701803,2.5539054896 H,0,0.8911643987,0.7406517142,2.0526690393 H,0,-1.1213169993,-1.858919637,-1.5154650563 H,0,-0.7573133654,-3.0113368067,0.6758391759 O,0,0.6285278438,-0.909100261,-1.219882179 S,0,1.6043043025,0.0768099271,-0.2333294021 O,0,1.7183053305,1.4219006888,-0.7785793111 C,0,-2.5236556727,0.4035550722,-1.1028519546 H,0,-2.9487163826,-0.1935776672,-1.8974750281 H,0,-3.070010848,1.3200525634,-0.9230320263 C,0,-1.2404307205,2.0271306613,1.1059928835 H,0,-2.1060394983,2.5303542339,0.6993534467 H,0,-0.7590010338,2.5871424901,1.8938883126 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3426 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.083 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5099 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1045 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.8791 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4844 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.3353 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5267 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.3333 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5145 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.1084 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.444 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.7022 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4559 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0811 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.082 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0807 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0799 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.1033 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.6726 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 125.2231 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 110.1547 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 113.9799 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 104.8221 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 113.0138 calculate D2E/DX2 analytically ! ! A8 A(3,2,12) 104.0188 calculate D2E/DX2 analytically ! ! A9 A(8,2,12) 110.0632 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.3586 calculate D2E/DX2 analytically ! ! A11 A(2,3,17) 122.6044 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 125.0336 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.3607 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 125.5855 calculate D2E/DX2 analytically ! ! A15 A(5,4,14) 122.0535 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 108.7476 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 114.3285 calculate D2E/DX2 analytically ! ! A18 A(4,5,11) 108.3676 calculate D2E/DX2 analytically ! ! A19 A(6,5,9) 114.7141 calculate D2E/DX2 analytically ! ! A20 A(6,5,11) 106.7967 calculate D2E/DX2 analytically ! ! A21 A(9,5,11) 103.3239 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 114.9744 calculate D2E/DX2 analytically ! ! A23 A(1,6,10) 125.9837 calculate D2E/DX2 analytically ! ! A24 A(5,6,10) 119.0238 calculate D2E/DX2 analytically ! ! A25 A(5,11,12) 116.5649 calculate D2E/DX2 analytically ! ! A26 A(2,12,11) 96.9288 calculate D2E/DX2 analytically ! ! A27 A(2,12,13) 107.0712 calculate D2E/DX2 analytically ! ! A28 A(11,12,13) 111.2817 calculate D2E/DX2 analytically ! ! A29 A(4,14,15) 123.5601 calculate D2E/DX2 analytically ! ! A30 A(4,14,16) 123.3897 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 113.0464 calculate D2E/DX2 analytically ! ! A32 A(3,17,18) 123.4198 calculate D2E/DX2 analytically ! ! A33 A(3,17,19) 123.6087 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 112.9636 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 50.7314 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 178.9784 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,12) -60.6176 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -128.9054 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -0.6584 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,12) 119.7456 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 2.0802 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -179.4918 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -178.3099 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) 0.118 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -50.0058 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,17) 130.6323 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) -178.7807 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,17) 1.8574 calculate D2E/DX2 analytically ! ! D15 D(12,2,3,4) 61.8646 calculate D2E/DX2 analytically ! ! D16 D(12,2,3,17) -117.4973 calculate D2E/DX2 analytically ! ! D17 D(1,2,12,11) 53.7527 calculate D2E/DX2 analytically ! ! D18 D(1,2,12,13) 168.5743 calculate D2E/DX2 analytically ! ! D19 D(3,2,12,11) -61.9326 calculate D2E/DX2 analytically ! ! D20 D(3,2,12,13) 52.889 calculate D2E/DX2 analytically ! ! D21 D(8,2,12,11) 176.7235 calculate D2E/DX2 analytically ! ! D22 D(8,2,12,13) -68.4549 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -0.1379 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,14) -179.9599 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,5) 179.2056 calculate D2E/DX2 analytically ! ! D26 D(17,3,4,14) -0.6164 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,18) 178.7576 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,19) -0.1517 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,18) -0.5217 calculate D2E/DX2 analytically ! ! D30 D(4,3,17,19) -179.431 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 50.4236 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -179.934 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,11) -65.3135 calculate D2E/DX2 analytically ! ! D34 D(14,4,5,6) -129.7472 calculate D2E/DX2 analytically ! ! D35 D(14,4,5,9) -0.1048 calculate D2E/DX2 analytically ! ! D36 D(14,4,5,11) 114.5157 calculate D2E/DX2 analytically ! ! D37 D(3,4,14,15) 179.3382 calculate D2E/DX2 analytically ! ! D38 D(3,4,14,16) 0.097 calculate D2E/DX2 analytically ! ! D39 D(5,4,14,15) -0.4675 calculate D2E/DX2 analytically ! ! D40 D(5,4,14,16) -179.7087 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -53.1873 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,10) 128.2675 calculate D2E/DX2 analytically ! ! D43 D(9,5,6,1) 177.3834 calculate D2E/DX2 analytically ! ! D44 D(9,5,6,10) -1.1618 calculate D2E/DX2 analytically ! ! D45 D(11,5,6,1) 63.5596 calculate D2E/DX2 analytically ! ! D46 D(11,5,6,10) -114.9857 calculate D2E/DX2 analytically ! ! D47 D(4,5,11,12) 57.258 calculate D2E/DX2 analytically ! ! D48 D(6,5,11,12) -59.7406 calculate D2E/DX2 analytically ! ! D49 D(9,5,11,12) 178.9076 calculate D2E/DX2 analytically ! ! D50 D(5,11,12,2) 3.554 calculate D2E/DX2 analytically ! ! D51 D(5,11,12,13) -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 0.123013 -1.250010 1.566786 2 6 0 0.426489 0.171842 1.227775 3 6 0 -0.801545 0.845854 0.664399 4 6 0 -1.430671 0.055459 -0.423169 5 6 0 -0.679361 -1.242953 -0.706875 6 6 0 -0.462642 -1.975602 0.600749 7 1 0 0.378871 -1.614870 2.553905 8 1 0 0.891164 0.740652 2.052669 9 1 0 -1.121317 -1.858920 -1.515465 10 1 0 -0.757313 -3.011337 0.675839 11 8 0 0.628528 -0.909100 -1.219882 12 16 0 1.604304 0.076810 -0.233329 13 8 0 1.718305 1.421901 -0.778579 14 6 0 -2.523656 0.403555 -1.102852 15 1 0 -2.948716 -0.193578 -1.897475 16 1 0 -3.070011 1.320053 -0.923032 17 6 0 -1.240431 2.027131 1.105993 18 1 0 -2.106039 2.530354 0.699353 19 1 0 -0.759001 2.587142 1.893888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492879 0.000000 3 C 2.462062 1.509885 0.000000 4 C 2.842200 2.487611 1.484362 0.000000 5 C 2.411096 2.639587 2.501687 1.526705 0.000000 6 C 1.342648 2.407329 2.842450 2.471982 1.514470 7 H 1.083048 2.225585 3.319454 3.863601 3.448313 8 H 2.188349 1.104498 2.191717 3.462684 3.743837 9 H 3.379260 3.747675 3.488533 2.225681 1.108404 10 H 2.161257 3.440734 3.857461 3.326630 2.246142 11 O 2.852592 2.683334 2.945418 2.409445 1.444024 12 S 2.682366 1.879124 2.680570 3.040982 2.679766 13 O 3.896768 2.693862 2.960348 3.451019 3.585441 14 C 4.106835 3.766812 2.506885 1.333325 2.503839 15 H 4.748965 4.614405 3.500566 2.130741 2.769241 16 H 4.795812 4.262613 2.809046 2.129905 3.511542 17 C 3.579240 2.497108 1.335305 2.502402 3.780838 18 H 4.473507 3.500787 2.130838 2.800230 4.272088 19 H 3.950782 2.771781 2.132027 3.497044 4.630328 6 7 8 9 10 6 C 0.000000 7 H 2.157103 0.000000 8 H 3.364357 2.462147 0.000000 9 H 2.219421 4.343950 4.851745 0.000000 10 H 1.079452 2.601570 4.323258 2.502474 0.000000 11 O 2.375453 3.847325 3.674269 2.012830 3.151779 12 S 3.029909 3.483123 2.484963 3.580493 3.992553 13 O 4.266392 4.703352 3.027248 4.401163 5.281819 14 C 3.579165 5.086312 4.661753 2.693621 4.236177 15 H 3.949342 5.736523 5.587585 2.501736 4.400450 16 H 4.470081 5.709435 4.988127 3.775480 5.163903 17 C 4.108783 4.240608 2.663629 4.689096 5.079822 18 H 4.797304 5.176585 3.744026 5.014063 5.703504 19 H 4.751703 4.403099 2.481489 5.614484 5.729452 11 12 13 14 15 11 O 0.000000 12 S 1.702188 0.000000 13 O 2.610733 1.455872 0.000000 14 C 3.416580 4.231180 4.374519 0.000000 15 H 3.710496 4.855151 5.063871 1.081050 0.000000 16 H 4.328560 4.885751 4.791577 1.082038 1.804253 17 C 4.186186 3.700007 3.559780 3.026823 4.107384 18 H 4.794911 4.544934 4.247184 2.818798 3.856608 19 H 4.883085 4.051177 3.825823 4.106399 5.186684 16 17 18 19 16 H 0.000000 17 C 2.822103 0.000000 18 H 2.241920 1.080679 0.000000 19 H 3.857632 1.079892 1.801292 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 0.349389 -0.986060 1.704308 2 6 0 0.458298 0.401428 1.164211 3 6 0 -0.851956 0.822209 0.542979 4 6 0 -1.376086 -0.189019 -0.408879 5 6 0 -0.459723 -1.404291 -0.528135 6 6 0 -0.139620 -1.910895 0.862731 7 1 0 0.657325 -1.171672 2.725932 8 1 0 0.847547 1.136665 1.890730 9 1 0 -0.820066 -2.180525 -1.232531 10 1 0 -0.292883 -2.955437 1.087807 11 8 0 0.788903 -0.976904 -1.114206 12 16 0 1.629881 0.257544 -0.297910 13 8 0 1.560088 1.515803 -1.026935 14 6 0 -2.509638 -0.086662 -1.103385 15 1 0 -2.855672 -0.840229 -1.796975 16 1 0 -3.172471 0.766169 -1.039049 17 6 0 -1.442152 1.985802 0.827166 18 1 0 -2.369527 2.308663 0.375941 19 1 0 -1.035335 2.709405 1.517865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572626 1.1201248 0.9691564 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.660249212172 -1.863382420824 3.220676266945 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 0.866057749197 0.758588899707 2.200039903138 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.609963850641 1.553750153916 1.026081557684 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.600426188930 -0.357194885341 -0.772669817917 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 -0.868750958245 -2.653726091383 -0.998030062569 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 -0.263843681379 -3.611068034969 1.630325286989 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 1.242164229460 -2.214139145607 5.151265858476 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 1.601631219114 2.147984931890 3.572961121489 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 -1.549699302041 -4.120594788714 -2.329145960482 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 -0.553467894227 -5.584965923026 2.055657220474 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 O11 Shell 11 SP 6 bf 29 - 32 1.490810132014 -1.846080848947 -2.105544773182 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 S12 Shell 12 SPD 6 bf 33 - 41 3.080027927817 0.486687832425 -0.562968676505 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 O13 Shell 13 SP 6 bf 42 - 45 2.948139498944 2.864451632295 -1.940626536411 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 C14 Shell 14 SP 6 bf 46 - 49 -4.742529364769 -0.163768251838 -2.085095228941 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 H15 Shell 15 S 6 bf 50 - 50 -5.396438763217 -1.587803558096 -3.395790507766 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 51 - 51 -5.995100792292 1.447849281355 -1.963518542126 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 C17 Shell 17 SP 6 bf 52 - 55 -2.725272049607 3.752621088377 1.563116346640 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 H18 Shell 18 S 6 bf 56 - 56 -4.477757399766 4.362741469642 0.710425820904 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.956500396560 5.120033401107 2.868348778049 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8268308295 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:\Transition_state\Exercise 3\Second butadiene frag\Exo_pdt_freq_pm6.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) = -0.323588812947E-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 0.19192 -0.24201 -0.09656 0.42529 -0.11820 2 1PX -0.01441 0.03865 0.01887 -0.01313 0.04371 3 1PY 0.03310 0.01106 -0.05247 -0.00770 0.12819 4 1PZ -0.08722 0.08995 0.00067 -0.06072 0.04413 5 2 C 1S 0.28082 -0.14229 -0.20777 0.26618 0.19891 6 1PX -0.00425 0.07518 0.09087 0.02396 -0.04847 7 1PY -0.04009 0.08369 -0.03692 -0.11084 0.09286 8 1PZ -0.09240 -0.01360 -0.00232 0.05632 -0.02590 9 3 C 1S 0.20695 -0.17610 -0.39832 -0.10755 0.30629 10 1PX 0.06396 0.00081 0.04195 0.13481 0.01802 11 1PY -0.05382 0.06570 -0.04449 -0.02530 0.15539 12 1PZ -0.01203 0.01200 -0.01096 0.10157 0.08497 13 4 C 1S 0.17631 -0.24560 -0.24603 -0.37354 -0.20961 14 1PX 0.07431 -0.05256 0.06637 0.10896 0.06549 15 1PY -0.00753 0.03896 -0.10346 -0.02039 0.14310 16 1PZ 0.03171 -0.02204 -0.04881 0.09203 0.09309 17 5 C 1S 0.22334 -0.33412 0.13900 -0.14190 -0.26723 18 1PX 0.06395 -0.04650 0.18652 0.03324 0.13120 19 1PY 0.07644 -0.04939 -0.00388 -0.08531 0.04350 20 1PZ 0.03634 -0.04560 -0.08132 0.13516 -0.07863 21 6 C 1S 0.17475 -0.27807 0.00474 0.27672 -0.30049 22 1PX 0.01779 -0.01212 0.01511 0.06695 0.02349 23 1PY 0.08756 -0.09800 -0.02366 0.08488 -0.02184 24 1PZ -0.02624 0.03715 -0.06067 0.12407 0.02406 25 7 H 1S 0.04958 -0.06935 -0.03832 0.16653 -0.03881 26 8 H 1S 0.08800 -0.03200 -0.09530 0.10510 0.10477 27 9 H 1S 0.05773 -0.11222 0.05485 -0.08316 -0.13199 28 10 H 1S 0.04184 -0.08236 0.00579 0.09551 -0.12748 29 11 O 1S 0.30074 -0.21566 0.60746 -0.25991 0.34533 30 1PX -0.03878 0.12743 -0.06894 0.07623 0.07508 31 1PY 0.09014 0.06123 0.01322 -0.00361 0.07356 32 1PZ 0.11816 -0.08207 0.09937 -0.00177 0.02979 33 12 S 1S 0.52371 0.27512 0.06826 0.03646 0.07434 34 1PX -0.16420 0.03688 -0.04444 -0.00563 -0.08425 35 1PY 0.11635 0.25315 -0.13537 0.00438 -0.14246 36 1PZ -0.07557 -0.14136 -0.08504 0.10359 0.03362 37 1D 0 -0.00733 -0.00598 -0.00680 0.00882 0.00350 38 1D+1 -0.00534 0.00455 0.01422 -0.01370 0.00088 39 1D-1 -0.03232 -0.04494 0.01441 -0.00069 0.03590 40 1D+2 -0.03508 -0.04620 -0.00451 0.00586 0.01433 41 1D-2 0.01166 -0.00740 0.01861 -0.00313 0.01021 42 13 O 1S 0.39643 0.50345 -0.06001 -0.05326 -0.24208 43 1PX -0.01756 0.01561 -0.00394 -0.00010 -0.02210 44 1PY -0.20285 -0.19110 -0.00582 0.01457 0.03561 45 1PZ 0.11913 0.11184 -0.02588 0.01017 -0.02477 46 14 C 1S 0.04772 -0.10518 -0.19752 -0.38442 -0.23520 47 1PX 0.03650 -0.05631 -0.05601 -0.10653 -0.06223 48 1PY -0.00325 0.01252 -0.02149 0.00548 0.05227 49 1PZ 0.01942 -0.03231 -0.05836 -0.06054 -0.01990 50 15 H 1S 0.01492 -0.03801 -0.05855 -0.14598 -0.11136 51 16 H 1S 0.01416 -0.03212 -0.08922 -0.14878 -0.06591 52 17 C 1S 0.06487 -0.06307 -0.30866 -0.12960 0.35011 53 1PX 0.02933 -0.01294 -0.04949 0.01612 0.06917 54 1PY -0.04176 0.04183 0.11167 0.04107 -0.07964 55 1PZ -0.00969 0.00960 0.02883 0.04084 -0.00372 56 18 H 1S 0.01768 -0.02296 -0.11709 -0.07413 0.11962 57 19 H 1S 0.02277 -0.01771 -0.11012 -0.03094 0.14826 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 -0.12150 0.29842 -0.19104 -0.15812 -0.23641 2 1PX -0.06777 -0.02324 -0.07391 0.05041 -0.09734 3 1PY -0.14748 -0.21897 -0.18203 0.02657 -0.05525 4 1PZ -0.03706 0.03168 -0.12968 -0.05556 -0.15012 5 2 C 1S -0.25428 -0.25342 -0.25984 0.11397 0.14314 6 1PX -0.09732 0.02550 -0.00985 0.20744 -0.15375 7 1PY 0.07351 -0.09297 -0.00730 0.09505 0.20629 8 1PZ -0.00908 0.07608 -0.23582 -0.02913 -0.08231 9 3 C 1S 0.13919 -0.08711 0.10099 -0.23438 0.21438 10 1PX -0.10242 -0.17584 -0.08186 0.05817 0.15819 11 1PY 0.16715 0.16060 -0.08138 0.21383 -0.01250 12 1PZ 0.03944 0.00584 -0.14274 0.11807 0.08647 13 4 C 1S -0.13215 -0.09592 0.13885 -0.23077 -0.18988 14 1PX 0.15599 -0.21681 0.08148 -0.10670 -0.08205 15 1PY -0.04152 0.10680 0.06979 -0.15818 0.15107 16 1PZ 0.09464 -0.06607 0.12675 -0.15696 0.06393 17 5 C 1S 0.29069 -0.27970 -0.07801 0.18774 -0.12151 18 1PX 0.05508 0.08621 -0.09387 -0.02394 0.15169 19 1PY -0.10890 -0.05116 0.04006 -0.19324 -0.17700 20 1PZ 0.03281 0.04361 0.22748 0.01291 0.11047 21 6 C 1S 0.24500 0.25726 0.20443 0.09802 0.25374 22 1PX -0.04530 0.09330 -0.03761 -0.03840 -0.04307 23 1PY -0.05201 -0.00879 -0.04218 -0.10096 -0.18150 24 1PZ -0.10930 0.22487 -0.01648 -0.16444 -0.06086 25 7 H 1S -0.06995 0.17004 -0.15523 -0.09671 -0.21095 26 8 H 1S -0.10485 -0.11196 -0.21339 0.12158 0.08072 27 9 H 1S 0.14408 -0.12941 -0.11486 0.16650 -0.05008 28 10 H 1S 0.13056 0.14163 0.11744 0.08662 0.22417 29 11 O 1S -0.03121 0.24662 -0.15883 -0.17746 0.10964 30 1PX -0.16327 0.16536 0.24939 0.00996 0.05322 31 1PY -0.14713 0.05517 0.23759 -0.00812 -0.10400 32 1PZ -0.00917 -0.02201 0.10394 0.08499 -0.01877 33 12 S 1S -0.21770 -0.00711 0.33605 0.32351 -0.13906 34 1PX 0.08115 0.04392 -0.06030 -0.02781 -0.02143 35 1PY 0.12331 -0.07303 -0.15268 -0.02175 0.03154 36 1PZ -0.08711 -0.13914 -0.05452 0.14796 0.01491 37 1D 0 -0.01271 -0.00577 -0.00591 0.00957 -0.00411 38 1D+1 0.00624 0.02020 0.01363 -0.01446 -0.00825 39 1D-1 -0.03084 0.00423 0.03083 0.01176 0.00713 40 1D+2 -0.01380 -0.01988 0.00465 0.00800 -0.00043 41 1D-2 -0.01009 0.01288 0.01618 -0.00281 -0.00903 42 13 O 1S 0.26604 0.06955 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1.03394 23 1PY 1.07395 24 1PZ 1.01317 25 7 H 1S 0.85033 26 8 H 1S 0.82108 27 9 H 1S 0.85108 28 10 H 1S 0.83581 29 11 O 1S 1.88038 30 1PX 1.42523 31 1PY 1.61762 32 1PZ 1.64917 33 12 S 1S 1.85370 34 1PX 1.03371 35 1PY 0.76811 36 1PZ 0.80303 37 1D 0 0.06488 38 1D+1 0.05177 39 1D-1 0.06994 40 1D+2 0.08304 41 1D-2 0.09436 42 13 O 1S 1.88300 43 1PX 1.73934 44 1PY 1.41170 45 1PZ 1.61867 46 14 C 1S 1.12114 47 1PX 1.03337 48 1PY 1.12303 49 1PZ 1.03425 50 15 H 1S 0.84308 51 16 H 1S 0.83930 52 17 C 1S 1.12038 53 1PX 1.10700 54 1PY 1.04192 55 1PZ 1.09081 56 18 H 1S 0.83723 57 19 H 1S 0.83919 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095680 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414659 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.912294 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047122 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843439 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250173 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850329 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821077 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851076 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.835805 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572395 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.822540 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.652713 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.311786 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843083 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839298 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.360114 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837229 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.839187 Mulliken charges: 1 1 C -0.095680 2 C -0.414659 3 C 0.087706 4 C -0.047122 5 C 0.156561 6 C -0.250173 7 H 0.149671 8 H 0.178923 9 H 0.148924 10 H 0.164195 11 O -0.572395 12 S 1.177460 13 O -0.652713 14 C -0.311786 15 H 0.156917 16 H 0.160702 17 C -0.360114 18 H 0.162771 19 H 0.160813 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053991 2 C -0.235736 3 C 0.087706 4 C -0.047122 5 C 0.305485 6 C -0.085979 11 O -0.572395 12 S 1.177460 13 O -0.652713 14 C 0.005833 17 C -0.036530 APT charges: 1 1 C -0.051666 2 C -0.547229 3 C 0.177798 4 C -0.046813 5 C 0.368577 6 C -0.365460 7 H 0.173206 8 H 0.170821 9 H 0.104675 10 H 0.202666 11 O -0.772970 12 S 1.409615 13 O -0.714674 14 C -0.393365 15 H 0.202104 16 H 0.170109 17 C -0.468796 18 H 0.175469 19 H 0.205941 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.121540 2 C -0.376408 3 C 0.177798 4 C -0.046813 5 C 0.473252 6 C -0.162794 11 O -0.772970 12 S 1.409615 13 O -0.714674 14 C -0.021153 17 C -0.087386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268308295D+02 E-N=-6.337255001103D+02 KE=-3.453672835326D+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 -0.212855 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 -0.213127 45 V 0.202662 -0.185797 46 V 0.203841 -0.172926 47 V 0.204274 -0.195065 48 V 0.206949 -0.169115 49 V 0.209804 -0.164206 50 V 0.211839 -0.215102 51 V 0.213486 -0.223918 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 -0.246401 57 V 0.267661 -0.036068 Total kinetic energy from orbitals=-3.453672835326D+01 Exact polarizability: 89.173 7.484 110.076 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 --- -1.5149 -0.7674 -0.0924 0.1469 0.2613 0.7271 Low frequencies --- 55.6702 111.0945 177.5277 Diagonal vibrational polarizability: 31.2514115 11.5906277 24.4038415 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 177.5277 Red. masses -- 4.0862 6.3260 5.3448 Frc consts -- 0.0075 0.0460 0.0992 IR Inten -- 0.3190 4.3208 4.9795 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.04 0.02 0.13 -0.02 0.16 0.00 0.04 2 6 -0.04 -0.02 0.00 -0.02 0.11 -0.09 -0.01 -0.01 0.02 3 6 0.01 0.01 -0.06 -0.10 0.01 0.00 -0.03 -0.05 0.03 4 6 -0.06 -0.04 0.03 -0.07 0.00 0.00 -0.06 -0.07 0.08 5 6 0.01 0.02 -0.06 -0.02 0.03 0.00 -0.08 -0.08 0.13 6 6 0.02 -0.03 -0.08 0.04 0.09 0.01 0.16 -0.04 0.08 7 1 -0.06 -0.06 -0.03 0.04 0.17 -0.02 0.30 0.02 0.00 8 1 -0.07 -0.04 0.04 -0.03 0.16 -0.14 0.00 0.04 -0.04 9 1 0.04 0.03 -0.10 -0.03 -0.01 0.04 -0.11 -0.14 0.21 10 1 0.04 -0.04 -0.11 0.07 0.09 0.04 0.31 -0.06 0.10 11 8 -0.02 0.09 -0.05 -0.08 0.07 -0.09 -0.22 0.07 -0.09 12 16 0.02 0.00 0.05 0.05 -0.07 0.00 -0.09 -0.04 -0.06 13 8 0.12 0.05 0.12 0.41 -0.07 -0.02 0.09 0.12 0.21 14 6 -0.19 -0.16 0.23 -0.09 -0.06 0.02 0.11 0.06 -0.18 15 1 -0.24 -0.21 0.30 -0.07 -0.08 0.04 0.16 0.08 -0.23 16 1 -0.26 -0.23 0.33 -0.12 -0.09 0.02 0.21 0.15 -0.36 17 6 0.11 0.10 -0.23 -0.27 -0.12 0.18 0.05 0.03 -0.13 18 1 0.16 0.14 -0.30 -0.37 -0.24 0.31 0.07 0.03 -0.17 19 1 0.16 0.15 -0.30 -0.33 -0.13 0.22 0.11 0.10 -0.24 4 5 6 A A A Frequencies -- 226.3984 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 0.10 -0.08 -0.02 0.02 0.12 0.01 0.13 -0.06 -0.07 2 6 -0.11 0.01 0.13 0.00 0.10 0.00 0.00 -0.01 -0.01 3 6 -0.09 0.00 0.11 0.03 0.10 -0.04 0.00 -0.05 0.00 4 6 -0.04 0.00 0.08 0.10 0.08 -0.04 -0.03 -0.03 -0.01 5 6 0.02 0.04 -0.02 0.06 0.05 -0.07 -0.05 -0.03 0.01 6 6 0.22 -0.06 -0.10 0.20 0.10 -0.07 -0.02 -0.05 0.00 7 1 0.21 -0.15 -0.07 -0.03 0.12 0.03 0.32 -0.10 -0.13 8 1 -0.17 -0.03 0.20 0.05 0.16 -0.08 -0.05 -0.02 0.03 9 1 -0.01 0.07 -0.04 -0.07 0.02 0.03 -0.01 -0.01 -0.03 10 1 0.46 -0.13 -0.23 0.40 0.06 -0.11 -0.01 -0.05 0.01 11 8 -0.07 0.15 -0.07 0.04 -0.08 -0.17 0.06 -0.09 0.15 12 16 -0.04 0.02 0.19 0.02 -0.19 0.03 0.01 0.05 -0.01 13 8 -0.01 -0.27 -0.31 -0.24 -0.09 0.22 0.07 0.05 -0.01 14 6 0.04 0.09 -0.04 0.00 0.12 0.12 -0.06 0.22 0.09 15 1 0.10 0.15 -0.14 -0.14 0.16 0.15 -0.27 0.37 0.03 16 1 0.05 0.10 -0.03 0.04 0.14 0.26 0.10 0.35 0.25 17 6 -0.01 0.08 -0.09 -0.18 0.01 -0.07 -0.13 -0.08 -0.15 18 1 0.06 0.11 -0.21 -0.20 -0.16 -0.16 -0.14 -0.24 -0.26 19 1 -0.02 0.13 -0.13 -0.38 0.08 -0.04 -0.28 0.04 -0.20 7 8 9 A A A Frequencies -- 345.4410 363.7083 392.4425 Red. masses -- 3.5129 6.8696 2.6572 Frc consts -- 0.2470 0.5354 0.2411 IR Inten -- 0.8977 35.0479 2.5073 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.00 -0.13 0.13 0.02 0.02 0.06 -0.08 -0.05 2 6 -0.04 0.04 -0.06 0.17 -0.01 -0.06 0.06 -0.02 0.06 3 6 -0.07 0.05 -0.05 0.11 -0.13 -0.11 0.05 0.08 0.13 4 6 -0.09 0.08 -0.07 -0.11 -0.06 -0.06 0.05 0.11 0.10 5 6 -0.09 0.06 -0.01 -0.05 0.03 0.03 -0.03 0.08 0.00 6 6 0.02 0.03 -0.05 -0.16 0.11 0.10 -0.13 0.00 -0.02 7 1 0.60 -0.06 -0.26 0.20 0.02 -0.01 0.18 -0.18 -0.10 8 1 -0.11 0.06 -0.04 0.03 0.06 -0.04 0.13 -0.10 0.09 9 1 -0.09 0.07 -0.02 0.11 -0.05 0.03 -0.09 0.14 -0.04 10 1 0.13 0.01 -0.07 -0.51 0.18 0.21 -0.30 0.02 -0.03 11 8 0.04 -0.10 0.13 -0.16 0.26 -0.04 -0.02 0.01 0.00 12 16 0.01 -0.03 0.05 0.19 -0.01 0.10 0.02 -0.02 -0.03 13 8 -0.04 -0.02 0.07 -0.19 -0.07 0.02 0.00 0.00 0.00 14 6 -0.09 -0.10 -0.10 -0.10 0.02 -0.08 0.10 -0.12 0.00 15 1 0.02 -0.21 -0.05 -0.17 0.01 -0.03 0.35 -0.25 0.01 16 1 -0.20 -0.18 -0.20 0.00 0.10 -0.14 -0.10 -0.27 -0.14 17 6 0.05 0.08 0.09 0.02 -0.19 -0.07 -0.14 0.05 -0.08 18 1 0.06 0.24 0.19 -0.06 -0.32 0.00 -0.13 -0.20 -0.27 19 1 0.19 -0.03 0.14 0.01 -0.11 -0.15 -0.37 0.22 -0.13 10 11 12 A A A Frequencies -- 445.4351 470.6336 512.2415 Red. masses -- 3.3250 2.9837 3.6148 Frc consts -- 0.3887 0.3894 0.5588 IR Inten -- 12.1991 7.9504 10.0214 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 -0.02 0.12 0.05 0.02 0.00 -0.05 0.21 2 6 -0.02 0.00 -0.08 0.01 0.05 0.05 -0.04 -0.10 0.14 3 6 -0.15 -0.05 0.14 -0.08 -0.13 0.12 -0.02 -0.09 0.05 4 6 -0.15 -0.08 0.17 0.01 -0.05 -0.01 -0.08 0.11 -0.12 5 6 0.01 0.04 0.00 0.07 0.02 -0.10 -0.01 0.16 0.05 6 6 0.03 -0.03 -0.04 -0.11 0.17 0.02 0.09 0.08 0.03 7 1 -0.24 0.09 0.03 0.20 -0.02 -0.02 -0.02 -0.13 0.20 8 1 0.04 0.02 -0.13 0.01 0.11 -0.02 -0.01 -0.04 0.04 9 1 0.05 0.09 -0.08 0.07 -0.05 -0.03 0.02 0.10 0.08 10 1 0.11 -0.04 -0.07 -0.44 0.24 0.13 0.24 0.01 -0.19 11 8 0.07 0.00 0.05 0.08 -0.06 -0.11 0.05 0.03 0.04 12 16 0.13 -0.03 -0.05 -0.09 -0.01 0.02 0.04 -0.03 -0.10 13 8 -0.05 0.01 0.02 0.03 -0.01 0.01 0.01 0.01 -0.03 14 6 -0.01 0.03 -0.05 0.00 0.01 0.00 -0.14 0.00 -0.07 15 1 0.23 0.23 -0.39 0.19 0.27 -0.36 -0.02 0.01 -0.14 16 1 -0.12 -0.06 0.09 -0.18 -0.16 0.40 -0.31 -0.14 0.04 17 6 -0.01 0.07 -0.01 0.06 -0.03 -0.02 0.01 -0.05 -0.03 18 1 -0.18 -0.05 0.24 0.09 0.04 -0.03 0.28 0.13 -0.45 19 1 0.28 0.29 -0.42 0.18 0.01 -0.13 -0.24 -0.22 0.28 13 14 15 A A A Frequencies -- 562.0277 614.5655 618.2674 Red. masses -- 2.7387 1.8404 1.2964 Frc consts -- 0.5097 0.4095 0.2920 IR Inten -- 9.0200 6.2738 5.1196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.00 -0.04 0.09 -0.10 0.02 0.00 0.02 2 6 0.14 0.06 0.07 0.04 0.10 0.02 -0.02 0.00 0.04 3 6 0.15 -0.05 0.00 0.00 -0.05 0.06 -0.03 -0.03 0.05 4 6 -0.05 0.03 0.02 -0.01 -0.07 0.07 -0.05 -0.03 0.04 5 6 -0.10 0.04 -0.06 -0.06 -0.06 -0.05 0.02 0.03 -0.03 6 6 0.07 0.08 -0.11 0.00 0.03 -0.07 -0.02 0.06 -0.02 7 1 -0.24 -0.02 0.04 -0.12 0.05 -0.08 0.02 -0.05 0.01 8 1 0.14 0.04 0.08 0.06 0.10 0.00 0.00 0.02 0.02 9 1 -0.13 0.06 -0.07 -0.01 -0.02 -0.12 0.05 0.04 -0.05 10 1 0.32 0.02 -0.19 0.08 0.04 0.01 -0.11 0.07 -0.03 11 8 -0.02 -0.05 0.09 -0.03 0.02 0.07 0.06 -0.01 -0.03 12 16 -0.07 0.01 0.02 0.02 -0.01 -0.01 0.00 -0.01 -0.01 13 8 0.02 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 14 6 -0.03 -0.02 -0.04 0.04 -0.01 0.01 -0.01 0.00 -0.01 15 1 0.12 -0.08 -0.07 0.03 -0.01 0.01 -0.34 -0.29 0.47 16 1 -0.14 -0.11 -0.10 0.09 0.03 -0.05 0.34 0.32 -0.54 17 6 0.06 -0.12 -0.03 0.03 -0.03 0.00 0.01 0.00 0.00 18 1 -0.21 -0.48 0.25 0.38 0.27 -0.52 -0.02 -0.02 0.04 19 1 0.16 0.16 -0.39 -0.28 -0.29 0.45 0.07 0.05 -0.10 16 17 18 A A A Frequencies -- 630.4329 698.0353 751.3023 Red. masses -- 6.4502 3.5325 4.7989 Frc consts -- 1.5104 1.0141 1.5960 IR Inten -- 59.8099 47.3913 3.1265 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.05 -0.04 0.03 0.00 -0.01 0.04 -0.06 2 6 -0.07 0.04 0.06 -0.15 0.10 0.28 0.05 -0.01 -0.15 3 6 0.00 0.02 -0.07 -0.03 -0.02 -0.01 -0.18 -0.17 0.28 4 6 0.09 -0.06 -0.04 0.10 -0.03 -0.09 0.21 0.17 -0.27 5 6 0.07 0.00 0.00 -0.09 -0.11 -0.04 -0.04 -0.02 0.01 6 6 -0.04 0.00 -0.02 -0.06 0.05 -0.03 0.03 -0.05 0.02 7 1 0.25 -0.07 -0.13 0.35 -0.26 -0.16 -0.25 0.22 0.05 8 1 -0.04 0.06 -0.01 -0.30 0.07 0.34 0.16 0.04 -0.23 9 1 0.47 0.05 -0.25 -0.09 -0.15 0.01 -0.08 -0.05 0.06 10 1 -0.07 0.02 0.01 0.27 -0.01 -0.04 0.13 -0.05 0.06 11 8 0.10 0.37 0.26 -0.09 -0.04 -0.03 -0.09 0.03 0.07 12 16 -0.12 -0.15 -0.12 0.12 0.01 -0.05 0.01 0.01 0.02 13 8 0.00 -0.09 0.03 -0.01 0.03 -0.02 -0.01 0.00 0.01 14 6 0.06 -0.01 0.04 0.05 -0.03 0.03 0.02 -0.01 0.04 15 1 -0.05 0.09 -0.01 -0.04 0.03 0.02 -0.20 -0.22 0.37 16 1 0.12 0.03 0.22 0.07 -0.02 0.18 0.02 -0.01 0.02 17 6 0.00 0.00 0.01 0.01 0.00 0.01 0.02 0.00 -0.02 18 1 -0.16 -0.04 0.33 -0.14 -0.01 0.32 0.03 -0.02 -0.07 19 1 0.24 0.05 -0.17 0.28 0.06 -0.20 0.21 0.19 -0.34 19 20 21 A A A Frequencies -- 821.3056 837.5967 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 -0.01 -0.07 0.13 -0.09 0.18 -0.05 0.00 0.06 2 6 0.07 0.08 0.14 0.03 -0.14 -0.06 0.09 -0.04 -0.03 3 6 0.02 0.06 0.05 -0.06 0.08 -0.05 0.02 0.07 0.07 4 6 -0.06 0.00 -0.09 0.05 -0.08 0.00 -0.03 -0.06 -0.05 5 6 0.05 -0.10 0.00 -0.08 -0.07 -0.16 -0.01 -0.11 -0.05 6 6 0.09 -0.10 0.00 0.09 0.20 -0.12 -0.07 0.03 0.03 7 1 -0.52 0.03 0.12 -0.42 -0.13 0.32 0.41 -0.12 -0.10 8 1 0.06 -0.03 0.23 0.04 -0.08 -0.12 0.33 -0.07 -0.11 9 1 0.12 -0.14 0.01 -0.05 -0.12 -0.12 0.19 -0.18 -0.05 10 1 -0.51 0.06 0.33 -0.35 0.25 -0.12 0.51 -0.08 -0.08 11 8 0.00 0.00 0.00 -0.11 -0.02 0.12 0.03 0.03 -0.02 12 16 0.00 -0.01 -0.02 0.02 0.01 0.00 -0.01 0.01 0.01 13 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 14 6 -0.12 0.00 -0.08 0.07 -0.05 0.02 -0.05 -0.03 -0.06 15 1 -0.20 0.07 -0.10 -0.09 0.09 -0.03 -0.24 0.10 -0.09 16 1 -0.12 0.00 -0.01 0.22 0.07 0.18 0.06 0.06 0.07 17 6 -0.02 0.08 0.04 -0.08 0.10 0.00 0.00 0.09 0.05 18 1 -0.04 -0.03 -0.01 -0.08 0.24 0.14 -0.02 -0.13 -0.12 19 1 -0.13 0.20 -0.02 0.02 0.01 0.05 -0.27 0.27 0.00 22 23 24 A A A Frequencies -- 932.0451 948.8257 966.8583 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 0.01 -0.02 -0.04 -0.03 0.03 -0.01 -0.14 0.02 0.05 2 6 0.08 0.05 0.03 -0.12 -0.02 -0.05 0.06 0.02 0.01 3 6 -0.02 0.00 0.00 0.03 -0.01 0.01 -0.01 0.00 0.01 4 6 0.01 -0.05 -0.02 0.01 -0.01 0.00 0.00 0.01 -0.01 5 6 0.02 0.15 0.09 0.00 0.05 0.01 0.02 0.02 0.00 6 6 -0.05 -0.02 0.00 0.06 0.01 -0.03 0.12 -0.04 -0.05 7 1 -0.18 -0.05 0.01 0.13 0.10 -0.05 0.63 -0.19 -0.23 8 1 0.12 -0.01 0.05 -0.26 0.02 0.01 0.26 0.00 -0.09 9 1 -0.11 0.15 0.11 -0.09 0.07 0.03 -0.05 0.03 0.01 10 1 0.13 -0.10 -0.26 -0.30 0.08 0.03 -0.53 0.09 0.12 11 8 -0.02 -0.03 -0.01 -0.03 -0.01 0.02 -0.03 -0.02 0.02 12 16 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 6 0.03 -0.12 -0.05 0.02 -0.06 -0.02 -0.01 -0.01 -0.01 15 1 -0.47 0.26 -0.15 -0.21 0.13 -0.07 -0.06 0.02 -0.01 16 1 0.41 0.20 0.38 0.21 0.09 0.19 0.02 0.01 0.03 17 6 -0.03 0.00 -0.02 0.11 0.00 0.08 -0.04 -0.01 -0.03 18 1 -0.01 0.18 0.08 0.05 -0.52 -0.26 -0.01 0.19 0.09 19 1 0.11 -0.10 0.02 -0.37 0.33 -0.06 0.14 -0.13 0.02 25 26 27 A A A Frequencies -- 1029.6130 1035.9533 1042.0022 Red. masses -- 1.3837 3.1413 1.4158 Frc consts -- 0.8642 1.9863 0.9057 IR Inten -- 15.1388 66.3702 132.8037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.01 0.00 -0.01 2 6 -0.01 0.01 0.01 0.04 0.06 -0.01 0.01 0.01 -0.01 3 6 -0.03 -0.03 0.04 -0.02 0.00 -0.02 0.00 0.01 -0.01 4 6 0.01 0.01 -0.02 -0.03 -0.06 0.01 0.02 0.01 -0.04 5 6 0.03 0.01 -0.01 0.29 0.08 -0.07 0.06 0.01 0.01 6 6 -0.01 -0.01 0.00 -0.05 0.00 0.01 -0.01 0.02 -0.01 7 1 -0.01 0.00 0.00 0.09 -0.04 -0.03 0.02 -0.05 -0.03 8 1 0.05 0.04 -0.06 -0.15 0.06 0.09 -0.06 -0.03 0.06 9 1 0.03 -0.01 0.00 0.45 -0.13 0.01 0.10 -0.11 0.11 10 1 0.01 -0.01 -0.04 0.08 -0.11 -0.44 0.01 -0.01 -0.12 11 8 -0.02 -0.01 0.01 -0.20 -0.08 0.08 -0.04 -0.01 0.02 12 16 0.00 0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 13 8 0.00 -0.01 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 14 6 -0.03 -0.02 0.04 0.02 0.10 -0.04 -0.08 -0.05 0.12 15 1 0.10 0.07 -0.13 -0.01 -0.26 0.33 0.37 0.26 -0.45 16 1 0.08 0.08 -0.15 -0.32 -0.20 0.06 0.28 0.27 -0.52 17 6 0.09 0.07 -0.12 0.01 0.02 0.03 -0.02 -0.02 0.04 18 1 -0.34 -0.30 0.49 0.03 -0.05 -0.08 0.10 0.07 -0.16 19 1 -0.34 -0.28 0.50 -0.09 0.10 -0.02 0.08 0.11 -0.15 28 29 30 A A A Frequencies -- 1060.8692 1074.0076 1091.9267 Red. masses -- 2.0656 2.3435 1.9682 Frc consts -- 1.3697 1.5927 1.3827 IR Inten -- 9.5109 138.7814 118.8301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.09 -0.01 0.04 0.01 0.03 -0.04 0.03 2 6 0.01 -0.09 -0.03 0.02 -0.06 -0.02 -0.06 0.06 0.04 3 6 -0.01 0.00 0.01 0.03 0.01 0.03 0.00 0.00 -0.03 4 6 0.00 -0.02 0.00 -0.01 0.03 0.02 0.01 -0.01 -0.01 5 6 0.01 -0.02 0.15 0.01 0.01 -0.12 -0.03 -0.02 0.02 6 6 0.01 0.12 -0.10 0.01 -0.03 0.08 -0.01 -0.04 -0.01 7 1 -0.08 -0.27 -0.13 0.16 0.39 0.03 -0.11 -0.17 0.04 8 1 -0.05 -0.35 0.27 -0.24 -0.34 0.42 0.45 0.43 -0.64 9 1 0.02 -0.44 0.60 -0.10 0.26 -0.33 -0.11 0.02 0.03 10 1 0.00 0.13 -0.01 0.14 0.02 0.32 -0.11 -0.06 -0.20 11 8 0.03 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 -0.01 12 16 0.00 0.05 -0.02 0.00 0.09 -0.06 0.01 0.09 -0.04 13 8 0.00 -0.10 0.05 0.01 -0.17 0.10 0.00 -0.15 0.09 14 6 0.01 0.03 -0.01 -0.01 -0.04 -0.01 0.00 0.01 0.01 15 1 0.01 -0.08 0.10 -0.10 0.08 -0.08 0.05 -0.01 -0.01 16 1 -0.10 -0.07 0.06 0.11 0.07 0.01 -0.02 -0.01 -0.03 17 6 0.00 0.01 -0.01 -0.03 -0.01 -0.02 0.01 -0.01 0.03 18 1 -0.03 0.00 0.04 0.00 0.13 0.05 0.05 -0.06 -0.09 19 1 -0.02 -0.03 0.04 0.10 -0.09 0.00 0.01 0.08 -0.08 31 32 33 A A A Frequencies -- 1118.4906 1145.9325 1195.4811 Red. masses -- 1.7408 1.1683 1.4604 Frc consts -- 1.2831 0.9039 1.2297 IR Inten -- 52.3548 3.5693 6.1181 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 -0.08 0.01 -0.01 0.00 0.00 -0.02 0.00 2 6 -0.14 -0.10 0.06 -0.05 0.03 0.01 -0.04 0.00 -0.04 3 6 0.04 0.02 0.00 0.05 0.01 0.04 0.09 0.02 0.07 4 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.03 0.12 0.05 5 6 0.08 0.03 -0.01 -0.06 0.01 -0.03 -0.03 -0.01 0.01 6 6 0.00 0.04 0.00 0.01 -0.02 0.02 0.01 0.00 -0.02 7 1 -0.09 0.08 -0.03 0.12 0.62 0.08 -0.04 -0.10 0.00 8 1 0.73 -0.29 -0.21 0.22 -0.21 0.10 -0.32 0.31 -0.18 9 1 0.16 0.04 -0.08 0.12 -0.30 0.22 0.70 -0.30 -0.05 10 1 0.17 0.10 0.39 -0.22 -0.09 -0.51 0.01 0.01 0.09 11 8 -0.06 -0.03 0.02 0.02 0.01 0.00 -0.01 -0.02 -0.01 12 16 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 13 8 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 14 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 15 1 -0.04 0.03 -0.03 0.01 -0.01 0.01 -0.15 0.08 -0.05 16 1 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.12 0.06 0.12 17 6 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 18 1 0.00 -0.01 0.00 0.00 0.04 0.03 0.00 0.10 0.06 19 1 0.12 -0.07 -0.03 0.06 -0.06 0.01 0.15 -0.14 0.01 34 35 36 A A A Frequencies -- 1198.6420 1225.2983 1258.0412 Red. masses -- 1.5003 2.2693 1.8268 Frc consts -- 1.2700 2.0074 1.7034 IR Inten -- 20.4606 13.9249 41.9386 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.01 -0.02 -0.01 0.02 -0.04 0.07 2 6 0.02 0.00 0.00 0.05 0.01 0.03 -0.08 0.19 -0.13 3 6 -0.04 -0.01 -0.03 -0.06 -0.01 -0.05 0.01 0.00 0.02 4 6 0.03 -0.06 -0.05 0.02 -0.09 -0.02 -0.01 0.04 0.02 5 6 -0.10 0.02 0.13 -0.13 0.21 -0.13 -0.01 -0.02 -0.05 6 6 0.03 0.02 -0.01 0.03 -0.08 0.06 0.01 -0.01 0.06 7 1 -0.03 -0.02 0.00 -0.04 -0.13 -0.01 -0.14 -0.61 0.00 8 1 0.13 -0.22 0.16 0.06 0.02 -0.01 0.27 -0.47 0.34 9 1 0.61 0.29 -0.58 0.33 -0.45 0.35 -0.01 -0.05 0.01 10 1 -0.11 0.01 -0.16 0.12 0.03 0.54 -0.01 -0.02 -0.02 11 8 -0.01 -0.04 -0.04 0.01 -0.01 0.00 0.01 0.01 0.00 12 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 14 6 0.01 0.02 0.02 0.03 0.02 0.03 0.00 -0.01 -0.01 15 1 0.14 -0.07 0.03 0.23 -0.14 0.08 -0.06 0.03 -0.01 16 1 -0.03 -0.02 -0.01 0.10 0.05 0.05 0.02 0.01 0.01 17 6 0.01 0.02 0.02 0.02 0.02 0.02 0.02 -0.02 0.00 18 1 0.00 -0.05 -0.02 0.00 -0.02 -0.02 0.02 -0.21 -0.13 19 1 -0.07 0.07 -0.01 -0.13 0.12 -0.01 0.17 -0.16 0.04 37 38 39 A A A Frequencies -- 1311.3358 1312.7010 1330.4695 Red. masses -- 2.2552 2.4275 1.1567 Frc consts -- 2.2849 2.4645 1.2063 IR Inten -- 16.4335 0.2461 18.1645 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.20 -0.07 0.00 0.03 -0.01 0.00 0.01 -0.01 2 6 -0.01 -0.13 0.02 0.09 -0.04 0.08 0.03 -0.03 0.02 3 6 0.03 0.00 0.02 -0.18 -0.03 -0.14 -0.04 0.03 -0.01 4 6 0.00 0.00 0.00 -0.06 0.20 0.08 0.04 -0.02 0.01 5 6 -0.03 0.01 -0.09 0.02 -0.08 -0.03 -0.02 0.02 -0.01 6 6 0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 -0.01 0.01 7 1 -0.18 -0.60 -0.12 0.05 0.11 0.00 0.01 0.03 0.00 8 1 -0.09 0.03 -0.06 0.16 -0.07 0.04 -0.05 0.07 -0.04 9 1 -0.04 -0.01 -0.02 0.14 -0.15 0.02 0.06 -0.04 0.02 10 1 -0.22 -0.13 -0.59 -0.05 -0.05 -0.20 -0.01 0.00 0.00 11 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 -0.03 -0.02 0.04 0.00 0.03 15 1 -0.04 0.02 -0.01 0.24 -0.17 0.06 -0.38 0.29 -0.08 16 1 -0.01 -0.02 -0.03 0.37 0.26 0.41 -0.28 -0.23 -0.33 17 6 -0.01 -0.01 -0.01 0.02 0.01 0.02 -0.02 0.05 0.01 18 1 0.00 0.15 0.10 -0.03 -0.42 -0.26 -0.05 -0.43 -0.28 19 1 -0.08 0.06 -0.03 0.14 -0.11 0.03 0.39 -0.27 0.10 40 41 42 A A A Frequencies -- 1350.8160 1736.9561 1790.8907 Red. masses -- 1.4492 8.5748 9.7418 Frc consts -- 1.5580 15.2423 18.4089 IR Inten -- 40.2141 6.4268 6.4838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.21 0.44 0.33 0.00 -0.02 0.00 2 6 -0.01 -0.02 -0.01 -0.02 -0.03 -0.03 0.04 -0.03 0.01 3 6 0.07 0.06 0.08 0.00 0.01 0.01 -0.29 0.54 0.12 4 6 -0.01 -0.09 -0.07 0.00 -0.01 0.00 0.25 -0.07 0.12 5 6 0.01 0.02 0.01 0.02 0.03 0.02 -0.02 0.00 -0.01 6 6 0.00 0.00 0.00 -0.21 -0.37 -0.40 0.00 0.01 0.00 7 1 -0.02 -0.04 -0.01 0.06 -0.11 0.29 0.00 0.01 0.01 8 1 -0.14 0.11 -0.06 0.03 -0.16 0.17 -0.09 0.07 -0.03 9 1 -0.13 0.10 -0.03 0.02 -0.16 0.15 0.02 -0.04 -0.01 10 1 0.00 0.00 0.00 -0.03 -0.30 0.12 0.00 0.01 0.00 11 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.06 0.02 -0.03 0.00 0.00 0.00 -0.21 0.03 -0.13 15 1 0.42 -0.33 0.09 0.00 0.00 0.00 -0.02 -0.12 -0.08 16 1 0.21 0.20 0.27 0.00 0.00 0.00 -0.08 0.11 0.01 17 6 -0.05 0.06 0.00 0.00 -0.01 0.00 0.23 -0.44 -0.11 18 1 -0.05 -0.32 -0.22 0.00 0.01 0.00 0.23 -0.07 0.12 19 1 0.44 -0.30 0.12 0.00 -0.01 0.00 -0.11 -0.18 -0.18 43 44 45 A A A Frequencies -- 1803.4505 2705.5046 2720.2204 Red. masses -- 9.9223 1.0676 1.0705 Frc consts -- 19.0140 4.6041 4.6669 IR Inten -- 0.5005 55.5810 39.9286 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 2 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.05 -0.04 3 6 0.08 -0.28 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.54 -0.01 0.35 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.03 -0.01 -0.02 -0.05 -0.05 0.00 0.00 0.00 6 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.02 -0.03 0.02 -0.10 8 1 0.03 -0.06 -0.01 0.02 0.03 0.03 0.34 0.63 0.62 9 1 0.09 -0.04 0.03 0.34 0.70 0.62 -0.02 -0.03 -0.03 10 1 0.00 0.02 0.00 -0.01 -0.05 0.01 0.00 0.02 0.00 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.42 0.03 -0.26 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.10 -0.18 -0.18 -0.03 -0.06 -0.06 -0.01 -0.01 -0.01 16 1 -0.16 0.22 0.02 0.04 -0.04 0.00 0.02 -0.02 0.00 17 6 -0.09 0.19 0.05 0.00 0.00 0.00 0.02 0.01 0.02 18 1 -0.10 0.03 -0.05 0.00 0.00 0.00 -0.16 0.06 -0.07 19 1 0.01 0.10 0.07 0.00 0.00 0.00 -0.07 -0.15 -0.14 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 -- 78.8731 75.9154 100.4166 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 -0.02 0.01 -0.06 2 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.01 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 7 1 0.00 0.00 -0.01 0.01 -0.01 0.04 0.25 -0.14 0.83 8 1 0.03 0.06 0.06 -0.10 -0.18 -0.18 0.03 0.06 0.06 9 1 0.03 0.07 0.06 0.01 0.02 0.01 0.00 0.01 0.01 10 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.07 0.45 -0.09 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 -0.08 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 15 1 0.25 0.43 0.43 0.05 0.08 0.08 0.00 0.00 0.00 16 1 -0.47 0.54 0.01 -0.08 0.09 0.00 0.00 0.00 0.00 17 6 -0.01 0.00 -0.01 0.06 0.02 0.05 0.00 0.00 0.00 18 1 0.11 -0.04 0.05 -0.60 0.25 -0.27 0.02 -0.01 0.01 19 1 0.03 0.07 0.06 -0.20 -0.45 -0.40 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 124.1998 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.04 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.07 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 -0.13 0.07 -0.42 -0.01 0.00 -0.03 -0.02 0.01 -0.05 8 1 -0.02 -0.04 -0.04 0.00 0.01 0.01 -0.02 -0.03 -0.03 9 1 0.02 0.04 0.04 0.01 0.02 0.02 0.01 0.01 0.01 10 1 0.13 0.85 -0.17 0.01 0.06 -0.01 0.01 0.07 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.00 0.00 -0.05 0.00 -0.03 -0.02 0.00 -0.02 15 1 -0.02 -0.05 -0.05 0.21 0.46 0.42 0.10 0.22 0.20 16 1 -0.05 0.06 0.00 0.37 -0.48 -0.04 0.19 -0.24 -0.02 17 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.02 0.05 0.01 18 1 -0.03 0.01 -0.02 -0.25 0.09 -0.12 0.52 -0.18 0.25 19 1 0.01 0.02 0.02 0.12 0.22 0.21 -0.24 -0.44 -0.42 ------------------- - 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 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.692011611.196521862.17754 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 -45.841791 -105.554625 Total V=0 0.104883D+17 16.020704 36.889035 Vib (Bot) 0.235173D-59 -59.628612 -137.299954 Vib (Bot) 1 0.371120D+01 0.569514 1.311354 Vib (Bot) 2 0.184315D+01 0.265561 0.611477 Vib (Bot) 3 0.113234D+01 0.053975 0.124283 Vib (Bot) 4 0.871325D+00 -0.059820 -0.137740 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 -1.026644 Vib (Bot) 12 0.317349D+00 -0.498463 -1.147754 Vib (Bot) 13 0.275992D+00 -0.559103 -1.287382 Vib (Bot) 14 0.239322D+00 -0.621018 -1.429947 Vib (Bot) 15 0.236966D+00 -0.625315 -1.439841 Vib (V=0) 0.171350D+03 2.233884 5.143707 Vib (V=0) 1 0.424473D+01 0.627850 1.445677 Vib (V=0) 2 0.240977D+01 0.381975 0.879530 Vib (V=0) 3 0.173781D+01 0.240003 0.552628 Vib (V=0) 4 0.150459D+01 0.177419 0.408523 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 0.189810 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 0.000003578 0.000006961 0.000001630 2 6 -0.000001790 -0.000008643 0.000015789 3 6 -0.000008748 0.000005669 -0.000013598 4 6 -0.000002522 0.000003410 0.000000992 5 6 -0.000015772 -0.000003744 0.000016781 6 6 0.000001601 0.000006317 -0.000008064 7 1 -0.000000843 -0.000000531 -0.000000476 8 1 -0.000002387 -0.000000555 0.000000824 9 1 -0.000000814 -0.000001383 -0.000002724 10 1 0.000000976 -0.000003413 0.000001077 11 8 0.000019281 0.000001557 0.000000354 12 16 0.000001372 -0.000027886 -0.000014137 13 8 0.000002773 0.000025788 -0.000002124 14 6 -0.000002503 -0.000000400 0.000005069 15 1 0.000000897 -0.000000006 -0.000000046 16 1 0.000003266 0.000001185 -0.000002011 17 6 0.000003815 -0.000002394 -0.000000938 18 1 -0.000000699 -0.000000654 0.000000233 19 1 -0.000001480 -0.000001279 0.000001369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027886 RMS 0.000007830 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024838 RMS 0.000003959 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= 65.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014933 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 2.82113 -0.00001 0.00000 -0.00005 -0.00005 2.82109 R2 2.53724 0.00000 0.00000 0.00001 0.00001 2.53725 R3 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R4 2.85327 0.00001 0.00000 0.00003 0.00003 2.85330 R5 2.08720 0.00000 0.00000 -0.00001 -0.00001 2.08719 R6 3.55103 0.00001 0.00000 0.00013 0.00013 3.55116 R7 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80502 R8 2.52336 0.00000 0.00000 0.00000 0.00000 2.52336 R9 2.88505 0.00000 0.00000 -0.00001 -0.00001 2.88504 R10 2.51962 0.00000 0.00000 0.00000 0.00000 2.51962 R11 2.86193 -0.00001 0.00000 -0.00005 -0.00005 2.86189 R12 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R13 2.72881 0.00002 0.00000 0.00011 0.00011 2.72892 R14 2.03987 0.00000 0.00000 0.00002 0.00002 2.03988 R15 3.21667 -0.00001 0.00000 -0.00011 -0.00011 3.21656 R16 2.75120 0.00002 0.00000 0.00005 0.00005 2.75125 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R18 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R19 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R20 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 A1 2.02638 0.00000 0.00000 0.00000 0.00000 2.02638 A2 2.07123 0.00000 0.00000 0.00002 0.00002 2.07125 A3 2.18555 0.00000 0.00000 -0.00002 -0.00002 2.18553 A4 1.92256 0.00000 0.00000 0.00002 0.00002 1.92258 A5 1.98933 0.00000 0.00000 0.00002 0.00002 1.98935 A6 1.82949 0.00000 0.00000 0.00002 0.00002 1.82951 A7 1.97246 0.00000 0.00000 -0.00001 -0.00001 1.97246 A8 1.81547 0.00000 0.00000 -0.00007 -0.00007 1.81540 A9 1.92097 0.00000 0.00000 0.00001 0.00001 1.92098 A10 1.96103 0.00000 0.00000 0.00001 0.00001 1.96104 A11 2.13985 0.00000 0.00000 -0.00002 -0.00002 2.13983 A12 2.18225 0.00000 0.00000 0.00001 0.00001 2.18226 A13 1.96106 0.00000 0.00000 -0.00001 -0.00001 1.96106 A14 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A15 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A16 1.89800 0.00000 0.00000 0.00009 0.00009 1.89809 A17 1.99541 0.00000 0.00000 0.00001 0.00001 1.99541 A18 1.89137 0.00000 0.00000 -0.00005 -0.00005 1.89132 A19 2.00214 0.00000 0.00000 0.00002 0.00002 2.00216 A20 1.86395 0.00000 0.00000 -0.00006 -0.00006 1.86389 A21 1.80334 0.00000 0.00000 -0.00002 -0.00002 1.80332 A22 2.00668 0.00000 0.00000 0.00001 0.00001 2.00670 A23 2.19883 0.00000 0.00000 -0.00003 -0.00003 2.19880 A24 2.07736 0.00000 0.00000 0.00001 0.00001 2.07737 A25 2.03444 0.00000 0.00000 0.00002 0.00002 2.03446 A26 1.69173 0.00000 0.00000 -0.00001 -0.00001 1.69172 A27 1.86875 -0.00001 0.00000 -0.00013 -0.00013 1.86861 A28 1.94223 0.00001 0.00000 0.00019 0.00019 1.94242 A29 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A30 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A31 1.97303 0.00000 0.00000 0.00001 0.00001 1.97305 A32 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A33 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A34 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 D1 0.88543 0.00000 0.00000 -0.00003 -0.00003 0.88539 D2 3.12376 0.00000 0.00000 -0.00001 -0.00001 3.12375 D3 -1.05798 0.00000 0.00000 0.00003 0.00003 -1.05795 D4 -2.24982 0.00000 0.00000 -0.00005 -0.00005 -2.24987 D5 -0.01149 0.00000 0.00000 -0.00003 -0.00003 -0.01152 D6 2.08996 0.00000 0.00000 0.00001 0.00001 2.08997 D7 0.03631 0.00000 0.00000 -0.00001 -0.00001 0.03630 D8 -3.13272 0.00000 0.00000 -0.00006 -0.00006 -3.13279 D9 -3.11210 0.00000 0.00000 0.00001 0.00001 -3.11209 D10 0.00206 0.00000 0.00000 -0.00005 -0.00005 0.00201 D11 -0.87277 0.00000 0.00000 -0.00005 -0.00005 -0.87282 D12 2.27996 0.00000 0.00000 -0.00015 -0.00015 2.27981 D13 -3.12031 0.00000 0.00000 -0.00009 -0.00009 -3.12040 D14 0.03242 0.00000 0.00000 -0.00019 -0.00019 0.03223 D15 1.07974 0.00000 0.00000 -0.00006 -0.00006 1.07968 D16 -2.05071 0.00000 0.00000 -0.00016 -0.00016 -2.05088 D17 0.93816 0.00000 0.00000 -0.00010 -0.00010 0.93807 D18 2.94218 0.00000 0.00000 0.00007 0.00007 2.94225 D19 -1.08093 0.00000 0.00000 -0.00009 -0.00009 -1.08102 D20 0.92309 0.00000 0.00000 0.00008 0.00008 0.92316 D21 3.08441 0.00000 0.00000 -0.00005 -0.00005 3.08435 D22 -1.19476 0.00000 0.00000 0.00012 0.00012 -1.19465 D23 -0.00241 0.00000 0.00000 0.00014 0.00014 -0.00227 D24 -3.14089 0.00000 0.00000 0.00019 0.00019 -3.14070 D25 3.12773 0.00000 0.00000 0.00025 0.00025 3.12797 D26 -0.01076 0.00000 0.00000 0.00030 0.00030 -0.01046 D27 3.11991 0.00000 0.00000 0.00005 0.00005 3.11996 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -0.00911 0.00000 0.00000 -0.00006 -0.00006 -0.00917 D30 -3.13166 0.00000 0.00000 -0.00011 -0.00011 -3.13177 D31 0.88006 0.00000 0.00000 -0.00016 -0.00016 0.87990 D32 -3.14044 0.00000 0.00000 -0.00005 -0.00005 -3.14049 D33 -1.13994 0.00000 0.00000 -0.00010 -0.00010 -1.14004 D34 -2.26452 0.00000 0.00000 -0.00021 -0.00021 -2.26472 D35 -0.00183 0.00000 0.00000 -0.00010 -0.00010 -0.00193 D36 1.99868 0.00000 0.00000 -0.00015 -0.00015 1.99852 D37 3.13004 0.00000 0.00000 0.00002 0.00002 3.13007 D38 0.00169 0.00000 0.00000 0.00010 0.00010 0.00180 D39 -0.00816 0.00000 0.00000 0.00008 0.00008 -0.00808 D40 -3.13651 0.00000 0.00000 0.00016 0.00016 -3.13635 D41 -0.92829 0.00000 0.00000 0.00007 0.00007 -0.92822 D42 2.23869 0.00000 0.00000 0.00013 0.00013 2.23882 D43 3.09592 0.00000 0.00000 -0.00003 -0.00003 3.09590 D44 -0.02028 0.00000 0.00000 0.00002 0.00002 -0.02025 D45 1.10932 0.00000 0.00000 0.00003 0.00003 1.10935 D46 -2.00688 0.00000 0.00000 0.00008 0.00008 -2.00680 D47 0.99934 0.00000 0.00000 -0.00008 -0.00008 0.99926 D48 -1.04267 0.00000 0.00000 -0.00012 -0.00012 -1.04280 D49 3.12253 0.00000 0.00000 -0.00011 -0.00011 3.12242 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 0.000539 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-7.443250D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3426 -DE/DX = 0.0 ! ! R3 R(1,7) 1.083 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5099 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1045 -DE/DX = 0.0 ! ! R6 R(2,12) 1.8791 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4844 -DE/DX = 0.0 ! ! R8 R(3,17) 1.3353 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5267 -DE/DX = 0.0 ! ! R10 R(4,14) 1.3333 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5145 -DE/DX = 0.0 ! ! R12 R(5,9) 1.1084 -DE/DX = 0.0 ! ! R13 R(5,11) 1.444 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0795 -DE/DX = 0.0 ! ! R15 R(11,12) 1.7022 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4559 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0811 -DE/DX = 0.0 ! ! R18 R(14,16) 1.082 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0807 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0799 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1033 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.6726 -DE/DX = 0.0 ! ! A3 A(6,1,7) 125.2231 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.1547 -DE/DX = 0.0 ! ! A5 A(1,2,8) 113.9799 -DE/DX = 0.0 ! ! A6 A(1,2,12) 104.8221 -DE/DX = 0.0 ! ! A7 A(3,2,8) 113.0138 -DE/DX = 0.0 ! ! A8 A(3,2,12) 104.0188 -DE/DX = 0.0 ! ! A9 A(8,2,12) 110.0632 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3586 -DE/DX = 0.0 ! ! A11 A(2,3,17) 122.6044 -DE/DX = 0.0 ! ! A12 A(4,3,17) 125.0336 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3607 -DE/DX = 0.0 ! ! A14 A(3,4,14) 125.5855 -DE/DX = 0.0 ! ! A15 A(5,4,14) 122.0535 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.7476 -DE/DX = 0.0 ! ! A17 A(4,5,9) 114.3285 -DE/DX = 0.0 ! ! A18 A(4,5,11) 108.3676 -DE/DX = 0.0 ! ! A19 A(6,5,9) 114.7141 -DE/DX = 0.0 ! ! A20 A(6,5,11) 106.7967 -DE/DX = 0.0 ! ! A21 A(9,5,11) 103.3239 -DE/DX = 0.0 ! ! A22 A(1,6,5) 114.9744 -DE/DX = 0.0 ! ! A23 A(1,6,10) 125.9837 -DE/DX = 0.0 ! ! A24 A(5,6,10) 119.0238 -DE/DX = 0.0 ! ! A25 A(5,11,12) 116.5649 -DE/DX = 0.0 ! ! A26 A(2,12,11) 96.9288 -DE/DX = 0.0 ! ! A27 A(2,12,13) 107.0712 -DE/DX = 0.0 ! ! A28 A(11,12,13) 111.2817 -DE/DX = 0.0 ! ! A29 A(4,14,15) 123.5601 -DE/DX = 0.0 ! ! A30 A(4,14,16) 123.3897 -DE/DX = 0.0 ! ! A31 A(15,14,16) 113.0464 -DE/DX = 0.0 ! ! A32 A(3,17,18) 123.4198 -DE/DX = 0.0 ! ! A33 A(3,17,19) 123.6087 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.9636 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 50.7314 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 178.9784 -DE/DX = 0.0 ! ! D3 D(6,1,2,12) -60.6176 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -128.9054 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.6584 -DE/DX = 0.0 ! ! D6 D(7,1,2,12) 119.7456 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 2.0802 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -179.4918 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -178.3099 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) 0.118 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -50.0058 -DE/DX = 0.0 ! ! D12 D(1,2,3,17) 130.6323 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -178.7807 -DE/DX = 0.0 ! ! D14 D(8,2,3,17) 1.8574 -DE/DX = 0.0 ! ! D15 D(12,2,3,4) 61.8646 -DE/DX = 0.0 ! ! D16 D(12,2,3,17) -117.4973 -DE/DX = 0.0 ! ! D17 D(1,2,12,11) 53.7527 -DE/DX = 0.0 ! ! D18 D(1,2,12,13) 168.5743 -DE/DX = 0.0 ! ! D19 D(3,2,12,11) -61.9326 -DE/DX = 0.0 ! ! D20 D(3,2,12,13) 52.889 -DE/DX = 0.0 ! ! D21 D(8,2,12,11) 176.7235 -DE/DX = 0.0 ! ! D22 D(8,2,12,13) -68.4549 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.1379 -DE/DX = 0.0 ! ! D24 D(2,3,4,14) -179.9599 -DE/DX = 0.0 ! ! D25 D(17,3,4,5) 179.2056 -DE/DX = 0.0 ! ! D26 D(17,3,4,14) -0.6164 -DE/DX = 0.0 ! ! D27 D(2,3,17,18) 178.7576 -DE/DX = 0.0 ! ! D28 D(2,3,17,19) -0.1517 -DE/DX = 0.0 ! ! D29 D(4,3,17,18) -0.5217 -DE/DX = 0.0 ! ! D30 D(4,3,17,19) -179.431 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 50.4236 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -179.934 -DE/DX = 0.0 ! ! D33 D(3,4,5,11) -65.3135 -DE/DX = 0.0 ! ! D34 D(14,4,5,6) -129.7472 -DE/DX = 0.0 ! ! D35 D(14,4,5,9) -0.1048 -DE/DX = 0.0 ! ! D36 D(14,4,5,11) 114.5157 -DE/DX = 0.0 ! ! D37 D(3,4,14,15) 179.3382 -DE/DX = 0.0 ! ! D38 D(3,4,14,16) 0.097 -DE/DX = 0.0 ! ! D39 D(5,4,14,15) -0.4675 -DE/DX = 0.0 ! ! D40 D(5,4,14,16) -179.7087 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -53.1873 -DE/DX = 0.0 ! ! D42 D(4,5,6,10) 128.2675 -DE/DX = 0.0 ! ! D43 D(9,5,6,1) 177.3834 -DE/DX = 0.0 ! ! D44 D(9,5,6,10) -1.1618 -DE/DX = 0.0 ! ! D45 D(11,5,6,1) 63.5596 -DE/DX = 0.0 ! ! D46 D(11,5,6,10) -114.9857 -DE/DX = 0.0 ! ! D47 D(4,5,11,12) 57.258 -DE/DX = 0.0 ! ! D48 D(6,5,11,12) -59.7406 -DE/DX = 0.0 ! ! D49 D(9,5,11,12) 178.9076 -DE/DX = 0.0 ! ! D50 D(5,11,12,2) 3.554 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 11:36:41 2018.