Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5764. 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 13-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 En do Product Minimum PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.34056 -0.17028 0. C 1.0625 1.05484 -0.00003 C 0.34463 2.27871 0.00034 C -1.07679 2.24934 0.00049 H 3.03157 0.12988 -0.00027 H 0.6546 -0.71984 0.8627 C 2.48422 1.08439 -0.00029 C 1.06738 3.50343 0.00045 C 2.44024 3.5035 0.00018 C 3.15625 2.28161 -0.00028 H 0.50292 4.44798 0.00071 H 3.00093 4.44983 0. H 4.25588 2.30808 -0.00046 S -1.7483 1.05136 0.0002 O -1.03224 -0.17028 -0.00003 O -0.10106 1.11909 -0.26614 H -1.40226 2.79185 0.86342 H -1.40246 2.79238 -0.86203 H 0.65463 -0.71991 -0.86265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.422 estimate D2E/DX2 ! ! R2 R(1,6) 1.07 estimate D2E/DX2 ! ! R3 R(1,15) 1.3728 estimate D2E/DX2 ! ! R4 R(1,19) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.4189 estimate D2E/DX2 ! ! R6 R(2,7) 1.422 estimate D2E/DX2 ! ! R7 R(3,4) 1.4217 estimate D2E/DX2 ! ! R8 R(3,8) 1.4221 estimate D2E/DX2 ! ! R9 R(4,14) 1.3733 estimate D2E/DX2 ! ! R10 R(4,17) 1.07 estimate D2E/DX2 ! ! R11 R(4,18) 1.07 estimate D2E/DX2 ! ! R12 R(5,7) 1.1003 estimate D2E/DX2 ! ! R13 R(7,10) 1.3729 estimate D2E/DX2 ! ! R14 R(8,9) 1.3729 estimate D2E/DX2 ! ! R15 R(8,11) 1.1003 estimate D2E/DX2 ! ! R16 R(9,10) 1.4162 estimate D2E/DX2 ! ! R17 R(9,12) 1.1 estimate D2E/DX2 ! ! R18 R(10,13) 1.0999 estimate D2E/DX2 ! ! R19 R(14,15) 1.416 estimate D2E/DX2 ! ! R20 R(14,16) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,6) 107.0683 estimate D2E/DX2 ! ! A2 A(2,1,15) 120.5099 estimate D2E/DX2 ! ! A3 A(2,1,19) 107.0683 estimate D2E/DX2 ! ! A4 A(6,1,15) 107.0683 estimate D2E/DX2 ! ! A5 A(6,1,19) 107.4603 estimate D2E/DX2 ! ! A6 A(15,1,19) 107.0683 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.0959 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.7004 estimate D2E/DX2 ! ! A9 A(3,2,7) 119.2037 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.2103 estimate D2E/DX2 ! ! A11 A(2,3,8) 119.0596 estimate D2E/DX2 ! ! A12 A(4,3,8) 121.73 estimate D2E/DX2 ! ! A13 A(3,4,14) 120.4559 estimate D2E/DX2 ! ! A14 A(3,4,17) 107.081 estimate D2E/DX2 ! ! A15 A(3,4,18) 107.081 estimate D2E/DX2 ! ! A16 A(14,4,17) 107.081 estimate D2E/DX2 ! ! A17 A(14,4,18) 107.081 estimate D2E/DX2 ! ! A18 A(17,4,18) 107.469 estimate D2E/DX2 ! ! A19 A(2,7,5) 118.6409 estimate D2E/DX2 ! ! A20 A(2,7,10) 120.4968 estimate D2E/DX2 ! ! A21 A(5,7,10) 120.8623 estimate D2E/DX2 ! ! A22 A(3,8,9) 120.5491 estimate D2E/DX2 ! ! A23 A(3,8,11) 118.5913 estimate D2E/DX2 ! ! A24 A(9,8,11) 120.8596 estimate D2E/DX2 ! ! A25 A(8,9,10) 120.3669 estimate D2E/DX2 ! ! A26 A(8,9,12) 120.6492 estimate D2E/DX2 ! ! A27 A(10,9,12) 118.9839 estimate D2E/DX2 ! ! A28 A(7,10,9) 120.3239 estimate D2E/DX2 ! ! A29 A(7,10,13) 120.685 estimate D2E/DX2 ! ! A30 A(9,10,13) 118.991 estimate D2E/DX2 ! ! A31 A(4,14,15) 120.3516 estimate D2E/DX2 ! ! A32 A(4,14,16) 58.8262 estimate D2E/DX2 ! ! A33 A(15,14,16) 62.3662 estimate D2E/DX2 ! ! A34 A(1,15,14) 120.3763 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -122.4806 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 57.5133 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 0.02 estimate D2E/DX2 ! ! D4 D(15,1,2,7) -179.9861 estimate D2E/DX2 ! ! D5 D(19,1,2,3) 122.5205 estimate D2E/DX2 ! ! D6 D(19,1,2,7) -57.4855 estimate D2E/DX2 ! ! D7 D(2,1,15,14) -0.0139 estimate D2E/DX2 ! ! D8 D(6,1,15,14) 122.4867 estimate D2E/DX2 ! ! D9 D(19,1,15,14) -122.5144 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -0.011 estimate D2E/DX2 ! ! D11 D(1,2,3,8) 179.9933 estimate D2E/DX2 ! ! D12 D(7,2,3,4) 179.995 estimate D2E/DX2 ! ! D13 D(7,2,3,8) -0.0008 estimate D2E/DX2 ! ! D14 D(1,2,7,5) -0.0121 estimate D2E/DX2 ! ! D15 D(1,2,7,10) -179.9981 estimate D2E/DX2 ! ! D16 D(3,2,7,5) 179.9818 estimate D2E/DX2 ! ! D17 D(3,2,7,10) -0.0042 estimate D2E/DX2 ! ! D18 D(2,3,4,14) -0.004 estimate D2E/DX2 ! ! D19 D(2,3,4,17) 122.4854 estimate D2E/DX2 ! ! D20 D(2,3,4,18) -122.4935 estimate D2E/DX2 ! ! D21 D(8,3,4,14) 179.9916 estimate D2E/DX2 ! ! D22 D(8,3,4,17) -57.519 estimate D2E/DX2 ! ! D23 D(8,3,4,18) 57.5022 estimate D2E/DX2 ! ! D24 D(2,3,8,9) 0.0014 estimate D2E/DX2 ! ! D25 D(2,3,8,11) 179.9984 estimate D2E/DX2 ! ! D26 D(4,3,8,9) -179.9942 estimate D2E/DX2 ! ! D27 D(4,3,8,11) 0.0027 estimate D2E/DX2 ! ! D28 D(3,4,14,15) 0.0104 estimate D2E/DX2 ! ! D29 D(3,4,14,16) -10.7361 estimate D2E/DX2 ! ! D30 D(17,4,14,15) -122.479 estimate D2E/DX2 ! ! D31 D(17,4,14,16) -133.2256 estimate D2E/DX2 ! ! D32 D(18,4,14,15) 122.4998 estimate D2E/DX2 ! ! D33 D(18,4,14,16) 111.7533 estimate D2E/DX2 ! ! D34 D(2,7,10,9) 0.0084 estimate D2E/DX2 ! ! D35 D(2,7,10,13) 179.9987 estimate D2E/DX2 ! ! D36 D(5,7,10,9) -179.9773 estimate D2E/DX2 ! ! D37 D(5,7,10,13) 0.013 estimate D2E/DX2 ! ! D38 D(3,8,9,10) 0.0027 estimate D2E/DX2 ! ! D39 D(3,8,9,12) 179.9839 estimate D2E/DX2 ! ! D40 D(11,8,9,10) -179.9941 estimate D2E/DX2 ! ! D41 D(11,8,9,12) -0.013 estimate D2E/DX2 ! ! D42 D(8,9,10,7) -0.0078 estimate D2E/DX2 ! ! D43 D(8,9,10,13) -179.9982 estimate D2E/DX2 ! ! D44 D(12,9,10,7) -179.9892 estimate D2E/DX2 ! ! D45 D(12,9,10,13) 0.0203 estimate D2E/DX2 ! ! D46 D(4,14,15,1) -0.0015 estimate D2E/DX2 ! ! D47 D(16,14,15,1) 10.373 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.340557 -0.170279 0.000000 2 6 0 1.062495 1.054842 -0.000030 3 6 0 0.344625 2.278708 0.000340 4 6 0 -1.076791 2.249335 0.000494 5 1 0 3.031568 0.129877 -0.000273 6 1 0 0.654596 -0.719844 0.862704 7 6 0 2.484222 1.084385 -0.000293 8 6 0 1.067375 3.503434 0.000455 9 6 0 2.440236 3.503502 0.000182 10 6 0 3.156248 2.281610 -0.000277 11 1 0 0.502919 4.447975 0.000715 12 1 0 3.000928 4.449833 0.000004 13 1 0 4.255876 2.308075 -0.000459 14 16 0 -1.748296 1.051360 0.000204 15 8 0 -1.032244 -0.170279 -0.000030 16 8 0 -0.101064 1.119091 -0.266140 17 1 0 -1.402259 2.791853 0.863422 18 1 0 -1.402457 2.792381 -0.862027 19 1 0 0.654634 -0.719909 -0.862649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422011 0.000000 3 C 2.448990 1.418868 0.000000 4 C 2.804177 2.450175 1.421719 0.000000 5 H 2.707699 2.175502 3.440514 4.622847 0.000000 6 H 1.070000 2.014994 3.135453 3.543604 2.667724 7 C 2.483844 1.422034 2.450364 3.746722 1.100306 8 C 3.744921 2.448597 1.422083 2.483991 3.903709 9 C 4.231468 2.809645 2.427284 3.733954 3.425058 10 C 3.733614 2.426677 2.811625 4.233162 2.155342 11 H 4.621107 3.438965 2.175035 2.707305 5.004002 12 H 5.331323 3.909410 3.430704 4.633571 4.320065 13 H 4.633785 3.430492 3.911361 5.332991 2.498695 14 S 2.419857 2.810793 2.426253 1.373340 4.867877 15 O 1.372801 2.426696 2.809503 2.420024 4.074882 16 O 1.388645 1.195329 1.270576 1.516769 3.295848 17 H 3.543604 3.136522 2.014903 1.070000 5.243177 18 H 3.543804 3.136570 2.014903 1.070000 5.243294 19 H 1.070000 2.014994 3.135691 3.543904 2.667517 6 7 8 9 10 6 H 0.000000 7 C 2.710635 0.000000 8 C 4.330120 2.803436 0.000000 9 C 4.665738 2.419517 1.372861 0.000000 10 C 4.001466 1.372941 2.419968 1.416225 0.000000 11 H 5.241410 3.903755 1.100349 2.155279 3.425389 12 H 5.742394 3.404883 2.152742 1.099963 2.173779 13 H 4.783572 2.153178 3.405205 2.173843 1.099946 14 S 3.107243 4.232647 3.733721 4.853535 5.056488 15 O 1.972754 3.733593 4.231379 5.055174 4.853373 16 O 2.286261 2.599150 2.668598 3.494932 3.468748 17 H 4.069725 4.331996 2.711117 4.002050 4.667581 18 H 4.420621 4.331987 2.711004 4.001923 4.667472 19 H 1.725353 2.710448 4.330350 4.665839 4.001359 11 12 13 14 15 11 H 0.000000 12 H 2.498010 0.000000 13 H 4.320169 2.482342 0.000000 14 S 4.074919 5.839927 6.134282 0.000000 15 O 4.866723 6.132855 5.840073 1.416027 0.000000 16 O 3.393741 4.559280 4.524068 1.670000 1.612571 17 H 2.667716 4.783560 5.744113 1.973373 3.107521 18 H 2.667541 4.783309 5.744005 1.973373 3.107644 19 H 5.241702 5.742430 4.783409 3.107407 1.972754 16 17 18 19 16 O 0.000000 17 H 2.401490 0.000000 18 H 2.201955 1.725449 0.000000 19 H 2.075770 4.420701 4.070357 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 0.773638 1.513529 0.033230 2 6 0 -0.420640 0.741684 0.024898 3 6 0 -0.327135 -0.674093 0.020431 4 6 0 0.956804 -1.284645 0.024157 5 1 0 -1.766658 2.450790 0.024884 6 1 0 0.735158 2.142338 0.898111 7 6 0 -1.704933 1.352223 0.021062 8 6 0 -1.521963 -1.445222 0.012245 9 6 0 -2.749363 -0.830224 0.008674 10 6 0 -2.842092 0.582956 0.013045 11 1 0 -1.440477 -2.542544 0.008797 12 1 0 -3.674587 -1.425065 0.002076 13 1 0 -3.837041 1.051943 0.010080 14 16 0 2.093834 -0.514472 0.031902 15 8 0 2.000956 0.898498 0.036497 16 8 0 0.592037 0.163944 -0.238757 17 1 0 1.000810 -1.918687 0.884944 18 1 0 1.008599 -1.912835 -0.840478 19 1 0 0.743002 2.148825 -0.827212 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8564218 0.9677145 0.7312235 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.461964392815 2.860155412336 0.062795329923 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 -0.794894788741 1.401578713120 0.047050160159 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 -0.618195220859 -1.273850572850 0.038609480623 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.808097439418 -2.427626384174 0.045649999431 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -3.338500452848 4.631321329759 0.047023490573 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 H6 Shell 6 S 6 bf 18 - 18 1.389247492690 4.048431469425 1.697183399013 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 C7 Shell 7 SP 6 bf 19 - 22 -3.221855854438 2.555331381818 0.039800530917 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 -2.876093082668 -2.731073486184 0.023139104739 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 C9 Shell 9 SP 6 bf 27 - 30 -5.195543659958 -1.568895056093 0.016390981842 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 31 - 34 -5.370774609358 1.101626855674 0.024651914732 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -2.722106264169 -4.804712291794 0.016623893670 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -6.943962329833 -2.692982257051 0.003922796817 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.250956817790 1.987883678671 0.019048570515 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 S14 Shell 14 SPD 6 bf 38 - 46 3.956773281831 -0.972211755163 0.060286072579 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 O15 Shell 15 SP 6 bf 47 - 50 3.781258632883 1.697915009607 0.068969441938 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 O16 Shell 16 SP 6 bf 51 - 54 1.118788186804 0.309810179491 -0.451185455927 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 H17 Shell 17 S 6 bf 55 - 55 1.891256656638 -3.625792904557 1.672301072818 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 H18 Shell 18 S 6 bf 56 - 56 1.905976450530 -3.614734942877 -1.588273228931 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 1.404070500732 4.060691306366 -1.563204058022 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 375.0453789481 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) = 1.03802229519 A.U. after 37 cycles NFock= 36 Conv=0.80D-08 -V/T= 1.0290 ********************************************************************** 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 -- -1.57588 -1.34424 -1.27011 -1.09599 -1.01021 Alpha occ. eigenvalues -- -0.97037 -0.94902 -0.88167 -0.81028 -0.77627 Alpha occ. eigenvalues -- -0.76074 -0.69773 -0.69187 -0.65644 -0.59575 Alpha occ. eigenvalues -- -0.58116 -0.55398 -0.54277 -0.50722 -0.49006 Alpha occ. eigenvalues -- -0.48025 -0.45236 -0.44603 -0.42997 -0.38600 Alpha occ. eigenvalues -- -0.37861 -0.32686 -0.29993 -0.24903 Alpha virt. eigenvalues -- -0.02980 0.00097 0.01473 0.03356 0.05908 Alpha virt. eigenvalues -- 0.07470 0.08981 0.10945 0.12479 0.14666 Alpha virt. eigenvalues -- 0.14914 0.16007 0.16469 0.16740 0.18154 Alpha virt. eigenvalues -- 0.18609 0.18970 0.20035 0.20087 0.20398 Alpha virt. eigenvalues -- 0.20958 0.21735 0.22266 0.25454 0.27550 Alpha virt. eigenvalues -- 0.28043 0.29342 0.30771 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.57588 -1.34424 -1.27011 -1.09599 -1.01021 1 1 C 1S 0.19018 -0.13916 0.36282 0.09044 -0.33809 2 1PX -0.03009 0.14322 0.09962 0.00547 0.16535 3 1PY -0.17616 0.03130 -0.13565 0.01457 -0.07946 4 1PZ -0.01658 0.02062 -0.02802 0.01790 -0.00168 5 2 C 1S 0.27174 -0.30534 0.02166 0.23284 -0.18033 6 1PX 0.22488 -0.11826 0.12188 -0.20578 0.00273 7 1PY -0.14395 0.04905 0.17638 0.01603 -0.27308 8 1PZ -0.03378 0.04899 -0.00023 0.02595 -0.03016 9 3 C 1S 0.26798 -0.06126 -0.32132 0.21457 0.13529 10 1PX 0.17658 0.07437 -0.09737 -0.18928 -0.04320 11 1PY 0.15409 -0.16597 0.00588 -0.02543 0.05674 12 1PZ -0.02486 0.01916 0.03411 0.02505 -0.04370 13 4 C 1S 0.23141 0.32311 -0.27686 0.03895 -0.29806 14 1PX -0.02845 0.11718 0.09759 -0.02113 -0.16002 15 1PY 0.15541 0.09215 -0.03740 -0.02437 0.08026 16 1PZ -0.01001 -0.00856 0.01843 0.01817 -0.02765 17 5 H 1S 0.00057 -0.02147 0.00969 0.12017 -0.12155 18 6 H 1S 0.04144 -0.04394 0.10905 0.05373 -0.17280 19 7 C 1S 0.00688 -0.07181 -0.01237 0.38629 -0.22464 20 1PX 0.02744 -0.05313 0.01836 -0.01661 -0.07530 21 1PY -0.01567 0.02810 0.03314 -0.12151 -0.04020 22 1PZ -0.00210 0.00538 -0.00007 0.00194 -0.00305 23 8 C 1S 0.01336 -0.01604 -0.10454 0.35328 0.14826 24 1PX 0.02835 0.00675 -0.06285 -0.03828 -0.02172 25 1PY 0.02031 -0.03138 -0.03856 0.12566 0.04353 26 1PZ -0.00190 0.00176 0.00370 0.00366 -0.00639 27 9 C 1S -0.00159 -0.02163 -0.03746 0.38428 0.13404 28 1PX 0.00525 -0.01419 -0.02819 0.11119 0.03697 29 1PY 0.00293 -0.00849 -0.00648 0.07138 -0.02554 30 1PZ -0.00078 0.00053 0.00046 0.00224 -0.00181 31 10 C 1S -0.00284 -0.02284 -0.03124 0.38172 -0.01742 32 1PX 0.00443 -0.02193 -0.01719 0.13048 -0.03900 33 1PY -0.00317 0.00370 0.00960 -0.05283 -0.08311 34 1PZ -0.00070 0.00091 0.00004 0.00154 -0.00181 35 11 H 1S 0.00286 0.00684 -0.03495 0.10254 0.04204 36 12 H 1S -0.00191 -0.00306 -0.00653 0.11461 0.05146 37 13 H 1S -0.00216 -0.00265 -0.00574 0.11043 -0.00869 38 14 S 1S 0.26164 0.52407 0.05561 0.09973 -0.15164 39 1PX -0.18435 -0.18204 0.04190 0.01112 0.11455 40 1PY 0.05915 0.05612 0.23739 0.06347 0.28889 41 1PZ -0.00726 -0.01241 -0.00024 0.01572 -0.01256 42 1D 0 -0.02413 -0.04417 -0.01214 -0.00887 -0.00885 43 1D+1 0.00147 0.00690 -0.00131 -0.00425 0.00319 44 1D-1 -0.00019 -0.00249 -0.00322 0.00167 0.00145 45 1D+2 0.00704 -0.01348 -0.05134 -0.02714 -0.04034 46 1D-2 -0.00100 0.01458 -0.04164 0.00477 -0.03092 47 15 O 1S 0.13804 0.26680 0.46149 0.21807 0.39827 48 1PX -0.09866 -0.01045 -0.19716 -0.00898 0.11882 49 1PY -0.07562 -0.19657 -0.04236 -0.03605 -0.10451 50 1PZ -0.00227 -0.00623 -0.01873 0.01066 -0.00035 51 16 O 1S 0.63613 -0.15955 0.00395 -0.21732 0.15281 52 1PX -0.10080 0.36675 0.21254 -0.03866 -0.08485 53 1PY -0.01244 -0.23923 0.39178 0.02425 -0.14890 54 1PZ 0.09346 -0.00267 0.01309 0.02655 -0.03362 55 17 H 1S 0.06048 0.10859 -0.09875 0.03240 -0.16316 56 18 H 1S 0.06550 0.11371 -0.10974 0.02044 -0.14358 57 19 H 1S 0.04814 -0.05580 0.12551 0.04285 -0.17303 6 7 8 9 10 O O O O O Eigenvalues -- -0.97037 -0.94902 -0.88167 -0.81028 -0.77627 1 1 C 1S 0.26061 0.02628 -0.14718 0.04907 -0.01525 2 1PX 0.11792 0.00418 -0.28414 0.00009 -0.00834 3 1PY 0.05732 -0.06284 -0.08273 0.05905 -0.09541 4 1PZ 0.02814 -0.06009 -0.01006 0.19484 0.25315 5 2 C 1S -0.04507 -0.24041 0.23105 0.05064 -0.03208 6 1PX 0.11409 0.17762 0.03153 0.12616 -0.03598 7 1PY -0.03216 0.02961 0.01404 -0.11379 0.02744 8 1PZ 0.03429 -0.03778 -0.01034 0.14758 0.29293 9 3 C 1S 0.27600 -0.20278 -0.05238 -0.04911 0.05829 10 1PX -0.08052 -0.02045 -0.20811 0.12586 -0.01242 11 1PY -0.20976 -0.08752 0.07981 0.18195 -0.04056 12 1PZ 0.03647 -0.01685 0.03349 0.13255 0.22436 13 4 C 1S 0.19089 0.00171 -0.09896 0.07005 -0.15187 14 1PX -0.15264 0.09591 0.21300 0.07791 -0.10027 15 1PY -0.10770 0.00539 -0.03882 -0.04385 0.23446 16 1PZ 0.03068 -0.02915 0.05257 0.17913 0.20706 17 5 H 1S -0.13545 -0.09951 -0.07451 -0.16315 0.06784 18 6 H 1S 0.13435 -0.03207 -0.09242 0.11348 0.07409 19 7 C 1S -0.34004 -0.21827 -0.13442 -0.25706 0.10011 20 1PX 0.10208 -0.12184 0.21160 -0.01715 -0.01704 21 1PY 0.03790 -0.01372 -0.00691 -0.08275 0.03696 22 1PZ 0.00687 -0.00565 -0.00135 0.03416 0.06892 23 8 C 1S 0.34684 0.21447 0.19356 -0.29730 0.12829 24 1PX 0.10653 -0.22583 -0.06708 -0.11575 0.02283 25 1PY -0.01122 -0.00216 0.00891 0.06555 -0.02091 26 1PZ 0.00620 -0.00331 0.00646 0.03107 0.05896 27 9 C 1S 0.00835 0.47827 0.05359 0.20464 -0.06704 28 1PX 0.09619 0.00238 0.09405 -0.18500 0.08787 29 1PY -0.15493 -0.01823 -0.15417 0.12869 -0.06018 30 1PZ 0.00254 -0.00084 0.00159 0.00928 0.02397 31 10 C 1S -0.33143 0.18202 -0.30904 0.15048 -0.05378 32 1PX -0.06593 -0.08467 0.00818 -0.15057 0.06830 33 1PY -0.08543 -0.19167 -0.09014 -0.18775 0.08055 34 1PZ 0.00098 -0.00320 0.00039 0.00970 0.02476 35 11 H 1S 0.16607 0.09229 0.07871 -0.17518 0.06844 36 12 H 1S 0.00517 0.22045 0.02459 0.14098 -0.05438 37 13 H 1S -0.13735 0.08110 -0.16281 0.09894 -0.04002 38 14 S 1S -0.14479 -0.02724 0.38043 0.08142 -0.09872 39 1PX -0.01603 -0.08234 0.08943 0.04945 -0.10485 40 1PY -0.06118 -0.12372 0.02447 -0.06098 0.08052 41 1PZ 0.02518 -0.03968 0.03434 0.15409 0.13956 42 1D 0 0.00640 0.01000 -0.00751 -0.00309 -0.00449 43 1D+1 -0.00651 0.00937 -0.00992 -0.03041 -0.02094 44 1D-1 0.00220 -0.00726 0.00071 0.01556 0.00776 45 1D+2 0.00651 0.04161 -0.05435 -0.01665 0.05233 46 1D-2 0.00392 -0.01611 0.02466 0.03586 -0.06461 47 15 O 1S 0.14459 -0.34221 -0.16673 0.11462 -0.23266 48 1PX -0.14062 -0.12176 0.20990 0.06773 -0.18008 49 1PY 0.20468 0.04715 -0.34361 0.04797 -0.08447 50 1PZ 0.01972 -0.04699 0.01115 0.16957 0.16851 51 16 O 1S -0.21016 0.25463 -0.09800 -0.24296 0.05187 52 1PX -0.04845 0.23034 -0.10966 -0.25965 0.28393 53 1PY 0.03894 0.12058 0.22619 -0.02001 -0.07146 54 1PZ 0.05468 -0.06526 0.03057 0.32113 0.46460 55 17 H 1S 0.12555 -0.00626 -0.00413 0.11210 -0.05917 56 18 H 1S 0.10327 0.01485 -0.04446 -0.03596 -0.23687 57 19 H 1S 0.11573 0.00989 -0.08629 -0.04928 -0.15265 11 12 13 14 15 O O O O O Eigenvalues -- -0.76074 -0.69773 -0.69187 -0.65644 -0.59575 1 1 C 1S -0.18937 0.21045 0.04799 0.05046 0.00345 2 1PX 0.01823 -0.10599 -0.28035 0.15329 0.05073 3 1PY -0.32488 0.22615 0.11038 0.17811 0.10630 4 1PZ -0.04216 -0.04144 0.04627 0.10193 -0.42556 5 2 C 1S -0.06504 -0.07139 -0.07889 -0.16964 -0.05283 6 1PX 0.17169 0.11274 0.23753 0.14683 -0.04483 7 1PY -0.13010 -0.06139 0.22449 -0.20834 -0.05845 8 1PZ -0.01767 -0.00981 0.00366 -0.05010 -0.12634 9 3 C 1S 0.04818 0.20695 -0.01584 -0.12666 0.06239 10 1PX -0.14730 -0.17928 0.21429 -0.06636 0.04111 11 1PY -0.15771 -0.08744 -0.20272 0.16577 -0.00019 12 1PZ 0.09807 -0.03308 -0.01294 -0.05213 0.15044 13 4 C 1S 0.13672 -0.18399 0.04008 -0.10068 -0.01302 14 1PX 0.00221 -0.02924 -0.26907 0.31076 -0.04630 15 1PY -0.29757 0.19892 -0.07013 0.03279 0.11989 16 1PZ 0.13891 -0.07060 0.02755 0.06148 0.56649 17 5 H 1S -0.03603 -0.17491 0.19481 0.10157 0.06577 18 6 H 1S -0.22098 0.16001 0.09018 0.13658 -0.18708 19 7 C 1S -0.02314 -0.22729 0.04958 0.05459 0.03385 20 1PX -0.23304 -0.12657 -0.08672 -0.29888 -0.00512 21 1PY -0.04602 -0.11995 0.26281 0.09600 0.06629 22 1PZ -0.00131 -0.00323 0.00014 -0.01008 -0.04694 23 8 C 1S 0.03786 0.03217 0.07663 0.20699 -0.03444 24 1PX 0.22592 0.29227 0.00973 -0.14009 -0.01181 25 1PY -0.01448 0.12997 -0.25841 -0.13738 0.03002 26 1PZ 0.02407 -0.00776 -0.00266 -0.01372 0.06594 27 9 C 1S -0.20536 -0.15950 0.03965 -0.11390 0.03574 28 1PX 0.02134 0.02810 -0.15856 0.19605 -0.04605 29 1PY 0.14325 0.25332 -0.11590 -0.17732 -0.04721 30 1PZ 0.00876 -0.00101 -0.00067 -0.00789 0.02307 31 10 C 1S 0.22877 0.22361 0.07879 0.03704 -0.04319 32 1PX -0.02887 -0.12298 -0.19133 0.06089 0.00314 33 1PY 0.13909 -0.01610 0.12328 0.29390 0.00634 34 1PZ 0.00150 -0.00472 -0.00217 -0.00642 -0.01191 35 11 H 1S 0.03928 -0.05320 0.19357 0.17635 -0.04005 36 12 H 1S -0.14996 -0.17460 0.14439 -0.09997 0.06283 37 13 H 1S 0.15303 0.16653 0.17431 0.06056 -0.02187 38 14 S 1S -0.03069 0.21924 -0.04734 0.21983 0.03834 39 1PX 0.03552 0.04780 0.12617 0.06252 -0.00887 40 1PY -0.05804 0.09039 0.20816 -0.17393 0.00384 41 1PZ 0.06584 -0.04944 0.03981 0.08786 0.13836 42 1D 0 -0.00194 0.01047 -0.01371 0.01844 0.00512 43 1D+1 -0.01805 0.00877 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0.00000 36 37 38 39 40 36 12 H 1S 0.86729 37 13 H 1S 0.00000 0.82941 38 14 S 1S 0.00000 0.00000 1.84592 39 1PX 0.00000 0.00000 0.00000 0.86471 40 1PY 0.00000 0.00000 0.00000 0.00000 0.67432 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.93337 42 1D 0 0.00000 0.03488 43 1D+1 0.00000 0.00000 0.02533 44 1D-1 0.00000 0.00000 0.00000 0.07532 45 1D+2 0.00000 0.00000 0.00000 0.00000 0.08275 46 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D-2 0.08726 47 15 O 1S 0.00000 1.74818 48 1PX 0.00000 0.00000 1.45280 49 1PY 0.00000 0.00000 0.00000 1.37695 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.92120 51 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 O 1S 1.82027 52 1PX 0.00000 1.16659 53 1PY 0.00000 0.00000 1.31111 54 1PZ 0.00000 0.00000 0.00000 1.91909 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.74692 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 0.74387 57 19 H 1S 0.00000 0.85478 Gross orbital populations: 1 1 1 C 1S 1.00331 2 1PX 0.78735 3 1PY 0.86720 4 1PZ 1.14468 5 2 C 1S 0.97918 6 1PX 0.96880 7 1PY 1.19205 8 1PZ 1.41861 9 3 C 1S 0.98499 10 1PX 0.83512 11 1PY 0.76419 12 1PZ 0.87054 13 4 C 1S 1.07928 14 1PX 1.16327 15 1PY 1.22390 16 1PZ 1.24642 17 5 H 1S 0.86730 18 6 H 1S 0.85835 19 7 C 1S 1.09387 20 1PX 0.86946 21 1PY 1.01058 22 1PZ 0.86116 23 8 C 1S 1.11211 24 1PX 1.00712 25 1PY 1.08905 26 1PZ 1.20729 27 9 C 1S 1.10484 28 1PX 1.00681 29 1PY 0.97198 30 1PZ 0.83715 31 10 C 1S 1.10242 32 1PX 1.07112 33 1PY 1.01803 34 1PZ 1.18048 35 11 H 1S 0.81967 36 12 H 1S 0.86729 37 13 H 1S 0.82941 38 14 S 1S 1.84592 39 1PX 0.86471 40 1PY 0.67432 41 1PZ 1.93337 42 1D 0 0.03488 43 1D+1 0.02533 44 1D-1 0.07532 45 1D+2 0.08275 46 1D-2 0.08726 47 15 O 1S 1.74818 48 1PX 1.45280 49 1PY 1.37695 50 1PZ 1.92120 51 16 O 1S 1.82027 52 1PX 1.16659 53 1PY 1.31111 54 1PZ 1.91909 55 17 H 1S 0.74692 56 18 H 1S 0.74387 57 19 H 1S 0.85478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.802536 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.558641 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.454834 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.712867 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867303 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858351 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.835059 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.415574 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.920783 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.372059 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.819672 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867286 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.829410 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 5.623853 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.499123 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.217073 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.746919 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.743873 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 O 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.854782 Mulliken charges: 1 1 C 0.197464 2 C -0.558641 3 C 0.545166 4 C -0.712867 5 H 0.132697 6 H 0.141649 7 C 0.164941 8 C -0.415574 9 C 0.079217 10 C -0.372059 11 H 0.180328 12 H 0.132714 13 H 0.170590 14 S 0.376147 15 O -0.499123 16 O -0.217073 17 H 0.253081 18 H 0.256127 19 H 0.145218 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.484331 2 C -0.558641 3 C 0.545166 4 C -0.203659 7 C 0.297638 8 C -0.235246 9 C 0.211930 10 C -0.201469 14 S 0.376147 15 O -0.499123 16 O -0.217073 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2632 Y= 0.1023 Z= 0.0459 Tot= 3.2651 N-N= 3.750453789481D+02 E-N=-6.717779110710D+02 KE=-3.581516514431D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.575884 -1.345973 2 O -1.344244 -1.093836 3 O -1.270106 -1.109160 4 O -1.095994 -1.065265 5 O -1.010213 -0.919524 6 O -0.970373 -0.924690 7 O -0.949015 -0.873299 8 O -0.881668 -0.753226 9 O -0.810285 -0.722744 10 O -0.776274 -0.652616 11 O -0.760739 -0.680042 12 O -0.697729 -0.662752 13 O -0.691867 -0.600806 14 O -0.656439 -0.566504 15 O -0.595752 -0.571328 16 O -0.581161 -0.539802 17 O -0.553976 -0.561916 18 O -0.542767 -0.434042 19 O -0.507217 -0.456663 20 O -0.490064 -0.444776 21 O -0.480247 -0.427601 22 O -0.452362 -0.389184 23 O -0.446030 -0.391390 24 O -0.429970 -0.343321 25 O -0.386002 -0.352130 26 O -0.378611 -0.352335 27 O -0.326863 -0.248129 28 O -0.299929 -0.241735 29 O -0.249034 -0.182794 30 V -0.029805 -0.252153 31 V 0.000969 -0.228306 32 V 0.014726 -0.195533 33 V 0.033556 -0.176955 34 V 0.059083 -0.158585 35 V 0.074697 -0.228603 36 V 0.089814 -0.199669 37 V 0.109453 -0.145467 38 V 0.124789 -0.143680 39 V 0.146657 -0.103059 40 V 0.149137 -0.182360 41 V 0.160074 -0.196930 42 V 0.164686 -0.195034 43 V 0.167395 -0.256803 44 V 0.181539 -0.210457 45 V 0.186085 -0.240144 46 V 0.189703 -0.237616 47 V 0.200347 -0.247457 48 V 0.200865 -0.251003 49 V 0.203982 -0.241155 50 V 0.209577 -0.228579 51 V 0.217346 -0.206931 52 V 0.222665 -0.234734 53 V 0.254538 -0.117243 54 V 0.275500 -0.121593 55 V 0.280432 -0.101912 56 V 0.293417 -0.085284 57 V 0.307708 -0.036705 Total kinetic energy from orbitals=-3.581516514431D+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 0.095999296 -0.335054749 0.049368230 2 6 0.543761385 -0.044595015 0.144402199 3 6 0.116743317 0.329945413 0.081398642 4 6 -0.034366689 0.499238076 0.068143751 5 1 -0.004942286 0.003219046 0.004793377 6 1 -0.002122016 -0.023968982 0.031484201 7 6 0.016866182 0.002832035 -0.022881973 8 6 0.011440145 0.020697412 -0.026674410 9 6 -0.001063826 0.006986543 -0.001789952 10 6 0.012954172 -0.002215316 -0.002324737 11 1 0.002844162 -0.006851805 0.002259336 12 1 -0.002312337 -0.003691554 0.002834998 13 1 -0.006359936 -0.000431973 0.002546311 14 16 -0.586492263 -0.225572855 0.030135762 15 8 -0.051233956 -0.335080560 0.039348435 16 8 -0.089447893 0.048398567 -0.373980358 17 1 -0.019479658 0.046118367 0.042502346 18 1 -0.011299308 0.046992997 -0.041751087 19 1 0.008511508 -0.026965647 -0.029815072 ------------------------------------------------------------------- Cartesian Forces: Max 0.586492263 RMS 0.162394159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.659004107 RMS 0.132511897 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01805 0.01815 0.01830 0.02013 0.02019 Eigenvalues --- 0.02129 0.02159 0.02196 0.02288 0.02382 Eigenvalues --- 0.04507 0.05352 0.05857 0.06350 0.08099 Eigenvalues --- 0.08327 0.12386 0.12795 0.12926 0.13349 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22498 0.23257 0.23974 0.24555 0.24733 Eigenvalues --- 0.25000 0.33644 0.33648 0.33686 0.33688 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38141 Eigenvalues --- 0.39757 0.39804 0.40374 0.41529 0.42250 Eigenvalues --- 0.42727 0.48510 0.49253 0.49830 1.07596 Eigenvalues --- 1.34059 RFO step: Lambda=-1.08286700D+00 EMin= 1.80484884D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.438 Iteration 1 RMS(Cart)= 0.06320959 RMS(Int)= 0.00186626 Iteration 2 RMS(Cart)= 0.00199126 RMS(Int)= 0.00048478 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00048478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68721 0.43092 0.00000 0.11979 0.11952 2.80673 R2 2.02201 0.03707 0.00000 0.01117 0.01117 2.03317 R3 2.59422 0.35049 0.00000 0.09591 0.09583 2.69004 R4 2.02201 0.04039 0.00000 0.01217 0.01217 2.03417 R5 2.68127 0.46664 0.00000 0.13083 0.13067 2.81194 R6 2.68725 -0.00326 0.00000 -0.00116 -0.00121 2.68604 R7 2.68666 0.44073 0.00000 0.12943 0.12952 2.81618 R8 2.68735 0.00989 0.00000 0.00318 0.00327 2.69062 R9 2.59524 0.65900 0.00000 0.11974 0.12002 2.71525 R10 2.02201 0.06359 0.00000 0.01915 0.01915 2.04116 R11 2.02201 0.06094 0.00000 0.01836 0.01836 2.04037 R12 2.07928 -0.00525 0.00000 -0.00162 -0.00162 2.07766 R13 2.59448 0.01202 0.00000 0.00304 0.00295 2.59743 R14 2.59433 0.01901 0.00000 0.00544 0.00549 2.59982 R15 2.07936 -0.00734 0.00000 -0.00227 -0.00227 2.07709 R16 2.67628 0.03314 0.00000 0.00950 0.00947 2.68575 R17 2.07863 -0.00436 0.00000 -0.00134 -0.00134 2.07728 R18 2.07860 -0.00637 0.00000 -0.00197 -0.00197 2.07663 R19 2.67590 0.46801 0.00000 0.09605 0.09623 2.77214 R20 3.15584 -0.02662 0.00000 -0.00788 -0.00788 3.14796 A1 1.86869 0.00097 0.00000 0.00265 0.00275 1.87145 A2 2.10330 0.00613 0.00000 -0.00683 -0.00689 2.09640 A3 1.86869 0.01345 0.00000 0.00727 0.00717 1.87587 A4 1.86869 -0.01698 0.00000 -0.00364 -0.00351 1.86518 A5 1.87554 -0.00196 0.00000 -0.00108 -0.00110 1.87444 A6 1.86869 -0.00239 0.00000 0.00197 0.00188 1.87057 A7 2.07862 -0.03728 0.00000 -0.02410 -0.02426 2.05436 A8 2.12407 0.05824 0.00000 0.02633 0.02642 2.15049 A9 2.08050 -0.02095 0.00000 -0.00223 -0.00217 2.07833 A10 2.08061 0.08155 0.00000 0.02257 0.02274 2.10335 A11 2.07798 -0.07524 0.00000 -0.02343 -0.02343 2.05455 A12 2.12459 -0.00632 0.00000 0.00086 0.00067 2.12526 A13 2.10235 -0.05791 0.00000 -0.01109 -0.01038 2.09198 A14 1.86892 -0.06288 0.00000 -0.02579 -0.02622 1.84270 A15 1.86892 0.08371 0.00000 0.02762 0.02770 1.89662 A16 1.86892 0.04931 0.00000 0.01427 0.01386 1.88278 A17 1.86892 0.00418 0.00000 -0.00052 -0.00081 1.86811 A18 1.87569 -0.01446 0.00000 -0.00437 -0.00415 1.87154 A19 2.07068 -0.00124 0.00000 0.00063 0.00070 2.07137 A20 2.10307 -0.00310 0.00000 -0.00323 -0.00337 2.09970 A21 2.10944 0.00434 0.00000 0.00260 0.00267 2.11211 A22 2.10398 0.01211 0.00000 0.00308 0.00323 2.10720 A23 2.06981 -0.00717 0.00000 -0.00193 -0.00201 2.06780 A24 2.10940 -0.00494 0.00000 -0.00114 -0.00122 2.10818 A25 2.10080 0.04935 0.00000 0.01514 0.01518 2.11597 A26 2.10573 -0.02479 0.00000 -0.00761 -0.00763 2.09810 A27 2.07666 -0.02456 0.00000 -0.00753 -0.00755 2.06911 A28 2.10005 0.03783 0.00000 0.01067 0.01056 2.11061 A29 2.10635 -0.01921 0.00000 -0.00544 -0.00538 2.10097 A30 2.07679 -0.01863 0.00000 -0.00523 -0.00518 2.07161 A31 2.10053 -0.09503 0.00000 -0.02026 -0.02164 2.07889 A32 1.02671 -0.07323 0.00000 -0.01722 -0.01423 1.01248 A33 1.08849 0.03090 0.00000 0.01701 0.01949 1.10798 A34 2.10096 0.10254 0.00000 0.03972 0.04036 2.14133 D1 -2.13769 0.00137 0.00000 0.00124 0.00128 -2.13641 D2 1.00380 0.01211 0.00000 0.00556 0.00561 1.00940 D3 0.00035 -0.01660 0.00000 -0.00645 -0.00615 -0.00580 D4 -3.14135 -0.00586 0.00000 -0.00214 -0.00183 3.14001 D5 2.13839 -0.00333 0.00000 -0.00229 -0.00228 2.13610 D6 -1.00331 0.00741 0.00000 0.00202 0.00204 -1.00127 D7 -0.00024 0.02204 0.00000 0.00838 0.00806 0.00782 D8 2.13780 0.01272 0.00000 0.00372 0.00368 2.14148 D9 -2.13828 0.00113 0.00000 0.00167 0.00163 -2.13665 D10 -0.00019 0.01626 0.00000 0.00652 0.00667 0.00648 D11 3.14148 -0.00087 0.00000 -0.00032 -0.00031 3.14116 D12 3.14150 0.00578 0.00000 0.00232 0.00253 -3.13915 D13 -0.00001 -0.01134 0.00000 -0.00452 -0.00445 -0.00447 D14 -0.00021 -0.00761 0.00000 -0.00305 -0.00312 -0.00333 D15 -3.14156 -0.00265 0.00000 -0.00108 -0.00118 3.14044 D16 3.14128 0.00315 0.00000 0.00127 0.00126 -3.14065 D17 -0.00007 0.00811 0.00000 0.00323 0.00320 0.00312 D18 -0.00007 -0.02214 0.00000 -0.00885 -0.00903 -0.00910 D19 2.13777 -0.05324 0.00000 -0.02044 -0.02042 2.11736 D20 -2.13791 -0.05984 0.00000 -0.02460 -0.02499 -2.16291 D21 3.14145 -0.00454 0.00000 -0.00182 -0.00176 3.13968 D22 -1.00390 -0.03564 0.00000 -0.01341 -0.01315 -1.01705 D23 1.00360 -0.04225 0.00000 -0.01757 -0.01772 0.98588 D24 0.00003 0.00802 0.00000 0.00320 0.00314 0.00317 D25 3.14156 0.00929 0.00000 0.00370 0.00367 -3.13795 D26 -3.14149 -0.00955 0.00000 -0.00382 -0.00393 3.13776 D27 0.00005 -0.00829 0.00000 -0.00332 -0.00340 -0.00336 D28 0.00018 0.02762 0.00000 0.01081 0.01044 0.01062 D29 -0.18738 -0.30933 0.00000 -0.11790 -0.11846 -0.30584 D30 -2.13766 0.11285 0.00000 0.04173 0.04166 -2.09600 D31 -2.32522 -0.22409 0.00000 -0.08698 -0.08724 -2.41246 D32 2.13803 0.10370 0.00000 0.04014 0.04012 2.17814 D33 1.95046 -0.23324 0.00000 -0.08857 -0.08878 1.86168 D34 0.00015 -0.00128 0.00000 -0.00051 -0.00053 -0.00038 D35 3.14157 -0.00467 0.00000 -0.00186 -0.00187 3.13970 D36 -3.14120 0.00379 0.00000 0.00150 0.00145 -3.13974 D37 0.00023 0.00040 0.00000 0.00015 0.00012 0.00035 D38 0.00005 -0.00122 0.00000 -0.00049 -0.00053 -0.00048 D39 3.14131 0.00074 0.00000 0.00029 0.00027 3.14158 D40 -3.14149 -0.00251 0.00000 -0.00100 -0.00107 3.14062 D41 -0.00023 -0.00055 0.00000 -0.00022 -0.00027 -0.00050 D42 -0.00014 -0.00223 0.00000 -0.00089 -0.00090 -0.00103 D43 -3.14156 0.00110 0.00000 0.00043 0.00042 -3.14114 D44 -3.14140 -0.00415 0.00000 -0.00165 -0.00168 3.14010 D45 0.00035 -0.00082 0.00000 -0.00033 -0.00037 -0.00001 D46 -0.00003 -0.02772 0.00000 -0.01063 -0.01023 -0.01026 D47 0.18104 0.28622 0.00000 0.10998 0.10813 0.28918 Item Value Threshold Converged? Maximum Force 0.659004 0.000450 NO RMS Force 0.132512 0.000300 NO Maximum Displacement 0.298602 0.001800 NO RMS Displacement 0.063696 0.001200 NO Predicted change in Energy=-4.443218D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.357672 -0.239438 0.011974 2 6 0 1.125130 1.032171 0.009640 3 6 0 0.354713 2.305195 0.002101 4 6 0 -1.135443 2.287834 0.005444 5 1 0 3.108245 0.139760 0.013914 6 1 0 0.661624 -0.793441 0.882764 7 6 0 2.545565 1.084300 0.009226 8 6 0 1.090184 3.524344 0.000406 9 6 0 2.465923 3.515529 0.001853 10 6 0 3.195130 2.295626 0.005657 11 1 0 0.533604 4.472154 -0.001625 12 1 0 3.025146 4.461901 0.000516 13 1 0 4.293243 2.337331 0.007125 14 16 0 -1.836296 1.033504 0.004683 15 8 0 -1.065621 -0.214661 0.014212 16 8 0 -0.230654 1.147524 -0.424153 17 1 0 -1.429894 2.831606 0.891054 18 1 0 -1.489516 2.848516 -0.846642 19 1 0 0.664416 -0.803797 -0.851812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485256 0.000000 3 C 2.544654 1.488015 0.000000 4 C 2.935394 2.585903 1.490261 0.000000 5 H 2.776589 2.174663 3.503025 4.756383 0.000000 6 H 1.075910 2.076064 3.235940 3.673336 2.758934 7 C 2.557179 1.421392 2.508080 3.872767 1.099448 8 C 3.834418 2.492435 1.423813 2.546055 3.940579 9 C 4.306344 2.822207 2.433539 3.804876 3.436355 10 C 3.804965 2.425126 2.840435 4.330580 2.157632 11 H 4.714896 3.490490 2.174334 2.749004 5.039708 12 H 5.405381 3.920867 3.432578 4.694368 4.322960 13 H 4.704092 3.426426 3.938664 5.428912 2.496714 14 S 2.536519 2.961430 2.533323 1.436851 5.024674 15 O 1.423510 2.520714 2.892606 2.503484 4.188886 16 O 1.568438 1.428157 1.365485 1.517730 3.515073 17 H 3.660531 3.246999 2.062079 1.080136 5.348842 18 H 3.699296 3.296772 2.101606 1.079715 5.405305 19 H 1.076438 2.079696 3.238968 3.678663 2.759000 6 7 8 9 10 6 H 0.000000 7 C 2.799681 0.000000 8 C 4.427808 2.841131 0.000000 9 C 4.753811 2.432544 1.375768 0.000000 10 C 4.090270 1.374503 2.437330 1.421239 0.000000 11 H 5.340883 3.940262 1.099150 2.156154 3.438175 12 H 5.829512 3.411490 2.150138 1.099251 2.172940 13 H 4.874129 2.150458 3.415939 2.174231 1.098906 14 S 3.216886 4.382157 3.842992 4.966844 5.187312 15 O 2.018104 3.837706 4.315998 5.136756 4.945262 16 O 2.504304 2.810553 2.752115 3.613925 3.638527 17 H 4.185151 4.431137 2.761147 4.054111 4.739415 18 H 4.569694 4.486296 2.798050 4.100043 4.793539 19 H 1.734609 2.800895 4.431744 4.757178 4.092211 11 12 13 14 15 11 H 0.000000 12 H 2.491564 0.000000 13 H 4.323475 2.474250 0.000000 14 S 4.176216 5.948743 6.266675 0.000000 15 O 4.952172 6.213275 5.935498 1.466951 0.000000 16 O 3.437410 4.665370 4.697584 1.665829 1.656768 17 H 2.709908 4.826831 5.812052 2.045479 3.190813 18 H 2.728236 4.868559 5.867754 2.034522 3.209955 19 H 5.345614 5.833273 4.875740 3.219133 2.022401 16 17 18 19 16 O 0.000000 17 H 2.450322 0.000000 18 H 2.157917 1.738801 0.000000 19 H 2.188994 4.543112 4.240146 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 0.753835 1.596864 0.049672 2 6 0 -0.492897 0.789700 0.038211 3 6 0 -0.357648 -0.692141 0.031659 4 6 0 0.989593 -1.329043 0.044864 5 1 0 -1.885008 2.460374 0.032296 6 1 0 0.716785 2.228024 0.920215 7 6 0 -1.792704 1.364815 0.028281 8 6 0 -1.552657 -1.466148 0.021214 9 6 0 -2.785610 -0.855814 0.013637 10 6 0 -2.907045 0.560225 0.016554 11 1 0 -1.467289 -2.561977 0.019807 12 1 0 -3.702734 -1.461761 0.005585 13 1 0 -3.912530 1.003573 0.010661 14 16 0 2.168904 -0.508249 0.052737 15 8 0 2.022523 0.951356 0.061197 16 8 0 0.678631 0.092323 -0.387020 17 1 0 1.009724 -1.946848 0.930643 18 1 0 1.068641 -1.988156 -0.806668 19 1 0 0.731507 2.238560 -0.814299 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6875567 0.9157873 0.6937291 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 367.4545254333 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.002369 0.000873 -0.005030 Ang= 0.64 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) = 0.686494999515 A.U. after 29 cycles NFock= 28 Conv=0.72D-08 -V/T= 1.0195 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 0.059552608 -0.142148378 0.031223529 2 6 0.172567660 -0.009674461 0.069042366 3 6 0.087781393 0.122609753 0.050587679 4 6 -0.018962955 0.405717068 0.103055152 5 1 -0.003883808 0.003390971 0.002898424 6 1 -0.007793171 -0.014443658 0.023037505 7 6 -0.009547353 -0.002733552 -0.014793496 8 6 0.001666471 0.011111863 -0.021612036 9 6 0.000599589 -0.000379310 -0.000704886 10 6 0.008944105 0.005491712 -0.000958811 11 1 0.003289970 -0.006073795 0.001138488 12 1 -0.002174172 -0.003477825 0.001922659 13 1 -0.006067813 -0.000241062 0.001571553 14 16 -0.409607981 -0.195857095 0.012544034 15 8 -0.027414771 -0.282822904 0.073259098 16 8 0.167092265 0.049579987 -0.314134861 17 1 -0.010723885 0.038602144 0.032313239 18 1 -0.007497552 0.036840441 -0.029871360 19 1 0.002179400 -0.015491898 -0.020518274 ------------------------------------------------------------------- Cartesian Forces: Max 0.409607981 RMS 0.109968205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.432497567 RMS 0.080722478 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.52D-01 DEPred=-4.44D-01 R= 7.91D-01 TightC=F SS= 1.41D+00 RLast= 3.69D-01 DXNew= 5.0454D-01 1.1078D+00 Trust test= 7.91D-01 RLast= 3.69D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11307084 RMS(Int)= 0.01211320 Iteration 2 RMS(Cart)= 0.01959321 RMS(Int)= 0.00292525 Iteration 3 RMS(Cart)= 0.00016734 RMS(Int)= 0.00292280 Iteration 4 RMS(Cart)= 0.00000106 RMS(Int)= 0.00292280 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00292280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80673 0.19654 0.23903 0.00000 0.23754 3.04427 R2 2.03317 0.02388 0.02234 0.00000 0.02234 2.05551 R3 2.69004 0.12150 0.19165 0.00000 0.19132 2.88136 R4 2.03417 0.02521 0.02433 0.00000 0.02433 2.05851 R5 2.81194 0.21023 0.26134 0.00000 0.26043 3.07237 R6 2.68604 -0.01155 -0.00243 0.00000 -0.00277 2.68327 R7 2.81618 0.18425 0.25905 0.00000 0.25945 3.07564 R8 2.69062 0.00090 0.00654 0.00000 0.00700 2.69762 R9 2.71525 0.43250 0.24003 0.00000 0.24155 2.95680 R10 2.04116 0.04885 0.03831 0.00000 0.03831 2.07947 R11 2.04037 0.04516 0.03672 0.00000 0.03672 2.07708 R12 2.07766 -0.00489 -0.00324 0.00000 -0.00324 2.07441 R13 2.59743 0.00800 0.00591 0.00000 0.00545 2.60289 R14 2.59982 -0.00019 0.01099 0.00000 0.01130 2.61113 R15 2.07709 -0.00691 -0.00453 0.00000 -0.00453 2.07256 R16 2.68575 0.00326 0.01895 0.00000 0.01883 2.70458 R17 2.07728 -0.00410 -0.00269 0.00000 -0.00269 2.07459 R18 2.07663 -0.00607 -0.00393 0.00000 -0.00393 2.07270 R19 2.77214 0.27701 0.19247 0.00000 0.19345 2.96559 R20 3.14796 0.24532 -0.01576 0.00000 -0.01576 3.13220 A1 1.87145 0.00276 0.00551 0.00000 0.00623 1.87768 A2 2.09640 0.00002 -0.01378 0.00000 -0.01408 2.08232 A3 1.87587 0.01231 0.01435 0.00000 0.01366 1.88953 A4 1.86518 -0.01078 -0.00702 0.00000 -0.00632 1.85886 A5 1.87444 0.00128 -0.00219 0.00000 -0.00229 1.87214 A6 1.87057 -0.00552 0.00376 0.00000 0.00328 1.87385 A7 2.05436 0.06595 -0.04852 0.00000 -0.04959 2.00476 A8 2.15049 -0.03158 0.05284 0.00000 0.05354 2.20404 A9 2.07833 -0.03437 -0.00434 0.00000 -0.00401 2.07432 A10 2.10335 0.02931 0.04547 0.00000 0.04623 2.14957 A11 2.05455 -0.01779 -0.04686 0.00000 -0.04680 2.00776 A12 2.12526 -0.01159 0.00135 0.00000 0.00038 2.12565 A13 2.09198 -0.12510 -0.02075 0.00000 -0.01669 2.07529 A14 1.84270 -0.01420 -0.05244 0.00000 -0.05471 1.78798 A15 1.89662 0.07227 0.05541 0.00000 0.05567 1.95229 A16 1.88278 0.06366 0.02772 0.00000 0.02528 1.90805 A17 1.86811 0.02839 -0.00162 0.00000 -0.00331 1.86479 A18 1.87154 -0.01856 -0.00830 0.00000 -0.00688 1.86466 A19 2.07137 -0.00858 0.00139 0.00000 0.00182 2.07319 A20 2.09970 0.01381 -0.00673 0.00000 -0.00759 2.09211 A21 2.11211 -0.00524 0.00534 0.00000 0.00576 2.11787 A22 2.10720 0.00478 0.00645 0.00000 0.00728 2.11448 A23 2.06780 -0.00264 -0.00401 0.00000 -0.00442 2.06338 A24 2.10818 -0.00214 -0.00244 0.00000 -0.00285 2.10533 A25 2.11597 0.01645 0.03035 0.00000 0.03056 2.14654 A26 2.09810 -0.00833 -0.01526 0.00000 -0.01536 2.08274 A27 2.06911 -0.00812 -0.01510 0.00000 -0.01520 2.05391 A28 2.11061 0.01709 0.02112 0.00000 0.02050 2.13111 A29 2.10097 -0.00857 -0.01076 0.00000 -0.01046 2.09051 A30 2.07161 -0.00853 -0.01035 0.00000 -0.01005 2.06156 A31 2.07889 0.06791 -0.04328 0.00000 -0.05085 2.02805 A32 1.01248 0.04145 -0.02847 0.00000 -0.00963 1.00284 A33 1.10798 0.08745 0.03898 0.00000 0.05347 1.16145 A34 2.14133 -0.03848 0.08073 0.00000 0.08453 2.22586 D1 -2.13641 0.01037 0.00257 0.00000 0.00267 -2.13374 D2 1.00940 0.01173 0.01121 0.00000 0.01146 1.02086 D3 -0.00580 -0.00191 -0.01230 0.00000 -0.01069 -0.01649 D4 3.14001 -0.00056 -0.00366 0.00000 -0.00190 3.13811 D5 2.13610 0.00148 -0.00457 0.00000 -0.00465 2.13146 D6 -1.00127 0.00284 0.00408 0.00000 0.00414 -0.99713 D7 0.00782 0.01912 0.01613 0.00000 0.01398 0.02181 D8 2.14148 0.01346 0.00737 0.00000 0.00696 2.14844 D9 -2.13665 0.00711 0.00326 0.00000 0.00284 -2.13381 D10 0.00648 0.00516 0.01333 0.00000 0.01419 0.02066 D11 3.14116 -0.00427 -0.00063 0.00000 -0.00052 3.14064 D12 -3.13915 0.00385 0.00505 0.00000 0.00625 -3.13290 D13 -0.00447 -0.00558 -0.00891 0.00000 -0.00845 -0.01292 D14 -0.00333 -0.00105 -0.00625 0.00000 -0.00674 -0.01008 D15 3.14044 0.00258 -0.00237 0.00000 -0.00304 3.13740 D16 -3.14065 0.00009 0.00251 0.00000 0.00245 -3.13820 D17 0.00312 0.00373 0.00639 0.00000 0.00616 0.00928 D18 -0.00910 -0.02466 -0.01806 0.00000 -0.01874 -0.02784 D19 2.11736 -0.03700 -0.04084 0.00000 -0.04046 2.07690 D20 -2.16291 -0.03205 -0.04998 0.00000 -0.05220 -2.21510 D21 3.13968 -0.01482 -0.00353 0.00000 -0.00289 3.13679 D22 -1.01705 -0.02716 -0.02630 0.00000 -0.02462 -1.04166 D23 0.98588 -0.02221 -0.03545 0.00000 -0.03635 0.94953 D24 0.00317 0.00413 0.00628 0.00000 0.00585 0.00901 D25 -3.13795 0.00486 0.00734 0.00000 0.00708 -3.13087 D26 3.13776 -0.00526 -0.00787 0.00000 -0.00844 3.12932 D27 -0.00336 -0.00453 -0.00681 0.00000 -0.00720 -0.01056 D28 0.01062 0.04132 0.02088 0.00000 0.01790 0.02852 D29 -0.30584 -0.19947 -0.23693 0.00000 -0.23888 -0.54473 D30 -2.09600 0.09546 0.08333 0.00000 0.08195 -2.01405 D31 -2.41246 -0.14532 -0.17448 0.00000 -0.17483 -2.58729 D32 2.17814 0.07163 0.08024 0.00000 0.07917 2.25731 D33 1.86168 -0.16916 -0.17757 0.00000 -0.17761 1.68407 D34 -0.00038 -0.00034 -0.00106 0.00000 -0.00120 -0.00159 D35 3.13970 -0.00287 -0.00374 0.00000 -0.00380 3.13590 D36 -3.13974 0.00339 0.00291 0.00000 0.00260 -3.13714 D37 0.00035 0.00086 0.00024 0.00000 0.00000 0.00035 D38 -0.00048 -0.00078 -0.00106 0.00000 -0.00125 -0.00173 D39 3.14158 0.00060 0.00054 0.00000 0.00047 -3.14114 D40 3.14062 -0.00153 -0.00214 0.00000 -0.00252 3.13811 D41 -0.00050 -0.00015 -0.00054 0.00000 -0.00080 -0.00129 D42 -0.00103 -0.00140 -0.00179 0.00000 -0.00181 -0.00284 D43 -3.14114 0.00109 0.00084 0.00000 0.00075 -3.14039 D44 3.14010 -0.00276 -0.00337 0.00000 -0.00350 3.13660 D45 -0.00001 -0.00027 -0.00074 0.00000 -0.00094 -0.00096 D46 -0.01026 -0.03988 -0.02047 0.00000 -0.01737 -0.02763 D47 0.28918 0.18164 0.21627 0.00000 0.20493 0.49411 Item Value Threshold Converged? Maximum Force 0.432498 0.000450 NO RMS Force 0.080722 0.000300 NO Maximum Displacement 0.587623 0.001800 NO RMS Displacement 0.129406 0.001200 NO Predicted change in Energy=-5.018582D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.395680 -0.373933 0.034626 2 6 0 1.257459 0.987129 0.028832 3 6 0 0.376966 2.353648 0.002962 4 6 0 -1.250529 2.364388 0.012297 5 1 0 3.267484 0.161363 0.043302 6 1 0 0.677325 -0.937407 0.921377 7 6 0 2.674025 1.084737 0.029089 8 6 0 1.136986 3.562020 -0.001014 9 6 0 2.518503 3.537515 0.005566 10 6 0 3.276265 2.323446 0.018717 11 1 0 0.595112 4.515533 -0.007808 12 1 0 3.073204 4.484893 0.002695 13 1 0 4.370596 2.397150 0.024347 14 16 0 -2.015887 0.999682 0.009672 15 8 0 -1.126932 -0.293269 0.038134 16 8 0 -0.541611 1.196496 -0.721789 17 1 0 -1.478742 2.908069 0.941397 18 1 0 -1.660570 2.961120 -0.814683 19 1 0 0.687838 -0.966624 -0.831380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.610958 0.000000 3 C 2.727829 1.625826 0.000000 4 C 3.195137 2.861314 1.627557 0.000000 5 H 2.921280 2.173085 3.628062 5.026601 0.000000 6 H 1.087729 2.199325 3.429977 3.930000 2.947412 7 C 2.705292 1.419925 2.624367 4.127943 1.097731 8 C 4.005313 2.577881 1.427519 2.671092 4.013160 9 C 4.450466 2.845214 2.446984 3.947389 3.458438 10 C 3.946375 2.421038 2.899500 4.526984 2.162240 11 H 4.893716 3.590220 2.172890 2.834470 5.109108 12 H 5.547823 3.941061 3.436846 4.815735 4.328083 13 H 4.845510 3.417573 3.993925 5.621234 2.493182 14 S 2.775445 3.273426 2.749366 1.564673 5.349572 15 O 1.524751 2.706442 3.044522 2.660655 4.417874 16 O 1.979122 1.960591 1.645615 1.550942 4.020705 17 H 3.886802 3.465485 2.152138 1.100408 5.556765 18 H 4.008999 3.622576 2.277964 1.099145 5.732408 19 H 1.089314 2.209431 3.437582 3.945212 2.948220 6 7 8 9 10 6 H 0.000000 7 C 2.978599 0.000000 8 C 4.615944 2.915532 0.000000 9 C 4.924792 2.457816 1.381750 0.000000 10 C 4.266433 1.377389 2.472038 1.431202 0.000000 11 H 5.532152 4.011684 1.096750 2.157808 3.463312 12 H 5.998796 3.423610 2.144912 1.097828 2.171024 13 H 5.056104 2.144949 3.437121 2.175093 1.096825 14 S 3.440481 4.690724 4.062795 5.196279 5.455209 15 O 2.109592 4.043050 4.471030 5.288210 5.122082 16 O 2.956238 3.304031 2.988798 3.920933 4.049018 17 H 4.408709 4.626265 2.856191 4.153307 4.878854 18 H 4.866022 4.798071 2.974804 4.297639 5.047131 19 H 1.753032 2.982185 4.625998 4.933465 4.271672 11 12 13 14 15 11 H 0.000000 12 H 2.478304 0.000000 13 H 4.329303 2.458123 0.000000 14 S 4.379365 6.168111 6.537607 0.000000 15 O 5.108045 6.361857 6.120569 1.569322 0.000000 16 O 3.580212 4.940174 5.111562 1.657487 1.771858 17 H 2.790306 4.907927 5.942792 2.190566 3.344880 18 H 2.855757 5.039703 6.115309 2.157094 3.406335 19 H 5.544449 6.008718 5.060628 3.447297 2.121992 16 17 18 19 16 O 0.000000 17 H 2.563959 0.000000 18 H 2.091554 1.766265 0.000000 19 H 2.490510 4.780173 4.576295 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 0.693836 1.765679 0.071570 2 6 0 -0.653735 0.883077 0.055694 3 6 0 -0.417405 -0.725481 0.053836 4 6 0 1.059373 -1.408393 0.095041 5 1 0 -2.141785 2.466481 0.026760 6 1 0 0.656706 2.406327 0.949834 7 6 0 -1.983512 1.380221 0.028742 8 6 0 -1.609194 -1.511156 0.041009 9 6 0 -2.856634 -0.917267 0.020456 10 6 0 -3.044140 0.501578 0.012755 11 1 0 -1.510463 -2.603420 0.049549 12 1 0 -3.753545 -1.550272 0.011450 13 1 0 -4.070807 0.887250 -0.002643 14 16 0 2.320821 -0.482692 0.100596 15 8 0 2.046303 1.062426 0.105246 16 8 0 0.908978 -0.061216 -0.658561 17 1 0 1.027476 -1.986012 1.031116 18 1 0 1.198667 -2.131677 -0.720788 19 1 0 0.686819 2.415162 -0.802917 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3710186 0.8177202 0.6243575 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 353.1740651344 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 0.007317 0.003172 -0.011841 Ang= 1.64 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) = 0.387840856049 A.U. after 30 cycles NFock= 29 Conv=0.55D-08 -V/T= 1.0113 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 0.026048236 0.033054393 0.009096165 2 6 -0.007053781 0.040291903 0.020490584 3 6 0.101240791 -0.036366126 0.002958876 4 6 0.037539529 0.238729178 0.053330789 5 1 -0.002336727 0.004623294 -0.001162255 6 1 -0.010537873 -0.000142684 0.009784687 7 6 -0.064457753 -0.030894400 0.004382019 8 6 -0.051685000 -0.030175470 -0.004304461 9 6 0.038266901 -0.029327688 0.002496748 10 6 -0.004304977 0.053507827 -0.000213480 11 1 0.003378376 -0.003819639 -0.001170212 12 1 -0.002386330 -0.003482215 -0.000102962 13 1 -0.004401264 0.000159702 -0.000836069 14 16 -0.139170934 -0.145348372 0.017649702 15 8 0.026981160 -0.165725013 0.049703385 16 8 0.052809848 0.032933979 -0.158277086 17 1 0.003789942 0.014518902 0.016423267 18 1 0.004880579 0.026818340 -0.011856819 19 1 -0.008600724 0.000644088 -0.008392877 ------------------------------------------------------------------- Cartesian Forces: Max 0.238729178 RMS 0.058178841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.237887372 RMS 0.039480896 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01817 0.01836 0.02017 0.02024 Eigenvalues --- 0.02130 0.02160 0.02194 0.02292 0.02402 Eigenvalues --- 0.04593 0.05352 0.06435 0.08073 0.08283 Eigenvalues --- 0.08380 0.12182 0.12702 0.13134 0.13322 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22280 0.22711 0.23011 0.23951 0.24419 Eigenvalues --- 0.24577 0.33629 0.33645 0.33680 0.33688 Eigenvalues --- 0.34397 0.37230 0.37230 0.37234 0.37279 Eigenvalues --- 0.39520 0.40019 0.40697 0.42073 0.42397 Eigenvalues --- 0.46972 0.48729 0.49665 0.76173 0.89288 Eigenvalues --- 1.21825 RFO step: Lambda=-2.18184555D-01 EMin= 1.80531555D-02 Quartic linear search produced a step of 0.69100. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.954 Iteration 1 RMS(Cart)= 0.10063981 RMS(Int)= 0.02896498 Iteration 2 RMS(Cart)= 0.04454019 RMS(Int)= 0.00652769 Iteration 3 RMS(Cart)= 0.00296164 RMS(Int)= 0.00584633 Iteration 4 RMS(Cart)= 0.00002550 RMS(Int)= 0.00584631 Iteration 5 RMS(Cart)= 0.00000044 RMS(Int)= 0.00584631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04427 0.00000 0.16414 -0.14120 0.02023 3.06450 R2 2.05551 0.00532 0.01543 -0.00454 0.01089 2.06640 R3 2.88136 -0.01490 0.13220 -0.09596 0.03571 2.91707 R4 2.05851 0.00402 0.01681 -0.00886 0.00795 2.06646 R5 3.07237 -0.03364 0.17995 -0.23418 -0.05642 3.01595 R6 2.68327 -0.04933 -0.00192 -0.11483 -0.11704 2.56623 R7 3.07564 0.02583 0.17928 -0.04549 0.13405 3.20968 R8 2.69762 -0.04492 0.00484 -0.11236 -0.10718 2.59044 R9 2.95680 0.23789 0.16691 0.08371 0.25341 3.21021 R10 2.07947 0.02025 0.02647 0.01359 0.04006 2.11953 R11 2.07708 0.02166 0.02537 0.02079 0.04616 2.12325 R12 2.07441 -0.00517 -0.00224 -0.01022 -0.01246 2.06195 R13 2.60289 0.02164 0.00377 0.04438 0.04782 2.65071 R14 2.61113 0.00897 0.00781 0.02599 0.03408 2.64521 R15 2.07256 -0.00498 -0.00313 -0.00783 -0.01096 2.06160 R16 2.70458 -0.04679 0.01301 -0.10552 -0.09255 2.61203 R17 2.07459 -0.00421 -0.00186 -0.00820 -0.01006 2.06453 R18 2.07270 -0.00438 -0.00272 -0.00687 -0.00959 2.06311 R19 2.96559 0.10813 0.13368 0.01903 0.15490 3.12049 R20 3.13220 0.12073 -0.01089 0.05549 0.04460 3.17680 A1 1.87768 -0.00671 0.00431 -0.01763 -0.01041 1.86727 A2 2.08232 0.03249 -0.00973 0.07935 0.06861 2.15093 A3 1.88953 0.00006 0.00944 0.00341 0.01138 1.90091 A4 1.85886 -0.01836 -0.00437 -0.05310 -0.05697 1.80189 A5 1.87214 0.00789 -0.00159 0.02975 0.02728 1.89943 A6 1.87385 -0.01684 0.00227 -0.04401 -0.04212 1.83174 A7 2.00476 0.05669 -0.03427 0.05395 0.01628 2.02105 A8 2.20404 -0.04605 0.03700 -0.06317 -0.02409 2.17995 A9 2.07432 -0.01062 -0.00277 0.00935 0.00785 2.08216 A10 2.14957 0.01610 0.03194 0.02745 0.05939 2.20896 A11 2.00776 0.01556 -0.03234 0.04761 0.01503 2.02279 A12 2.12565 -0.03180 0.00026 -0.07576 -0.07629 2.04936 A13 2.07529 -0.08437 -0.01153 -0.10837 -0.11191 1.96338 A14 1.78798 -0.00209 -0.03781 -0.03284 -0.07183 1.71615 A15 1.95229 0.03058 0.03847 0.01775 0.05607 2.00836 A16 1.90805 0.03592 0.01747 0.05028 0.05590 1.96395 A17 1.86479 0.03445 -0.00229 0.08526 0.08210 1.94690 A18 1.86466 -0.01007 -0.00475 -0.00886 -0.01454 1.85012 A19 2.07319 -0.00457 0.00126 -0.00024 0.00146 2.07465 A20 2.09211 0.01028 -0.00525 0.00881 0.00265 2.09476 A21 2.11787 -0.00571 0.00398 -0.00854 -0.00410 2.11377 A22 2.11448 -0.00002 0.00503 -0.00597 -0.00057 2.11391 A23 2.06338 0.00110 -0.00306 0.00755 0.00430 2.06768 A24 2.10533 -0.00108 -0.00197 -0.00157 -0.00374 2.10159 A25 2.14654 -0.00952 0.02112 -0.03348 -0.01238 2.13416 A26 2.08274 0.00445 -0.01062 0.01558 0.00497 2.08771 A27 2.05391 0.00507 -0.01051 0.01791 0.00741 2.06132 A28 2.13111 -0.00571 0.01417 -0.02643 -0.01290 2.11821 A29 2.09051 0.00333 -0.00723 0.01514 0.00823 2.09874 A30 2.06156 0.00237 -0.00694 0.01128 0.00466 2.06622 A31 2.02805 0.05388 -0.03513 0.10425 0.05655 2.08460 A32 1.00284 0.04471 -0.00666 0.10494 0.13225 1.13510 A33 1.16145 0.05903 0.03694 0.12103 0.19423 1.35568 A34 2.22586 -0.07542 0.05841 -0.15832 -0.09321 2.13265 D1 -2.13374 0.00636 0.00184 0.01850 0.01889 -2.11485 D2 1.02086 0.00395 0.00792 0.00642 0.01439 1.03525 D3 -0.01649 -0.00098 -0.00738 -0.01165 -0.01945 -0.03594 D4 3.13811 -0.00339 -0.00131 -0.02373 -0.02395 3.11416 D5 2.13146 0.00057 -0.00321 -0.00892 -0.01349 2.11796 D6 -0.99713 -0.00184 0.00286 -0.02099 -0.01799 -1.01512 D7 0.02181 0.01132 0.00966 0.03404 0.03891 0.06072 D8 2.14844 0.00947 0.00481 0.02085 0.02179 2.17023 D9 -2.13381 0.00181 0.00196 0.00886 0.00974 -2.12407 D10 0.02066 0.00321 0.00980 0.01551 0.02892 0.04958 D11 3.14064 -0.00475 -0.00036 -0.02228 -0.02096 3.11968 D12 -3.13290 0.00509 0.00432 0.02601 0.03289 -3.10001 D13 -0.01292 -0.00286 -0.00584 -0.01178 -0.01700 -0.02991 D14 -0.01008 0.00347 -0.00466 0.01907 0.01294 0.00286 D15 3.13740 0.00369 -0.00210 0.01380 0.00996 -3.13582 D16 -3.13820 0.00054 0.00170 0.00629 0.00825 -3.12995 D17 0.00928 0.00076 0.00425 0.00103 0.00527 0.01455 D18 -0.02784 -0.01399 -0.01295 -0.03926 -0.05141 -0.07925 D19 2.07690 -0.01872 -0.02796 -0.06329 -0.08505 1.99184 D20 -2.21510 -0.01862 -0.03607 -0.08374 -0.11985 -2.33495 D21 3.13679 -0.00614 -0.00200 -0.00057 -0.00199 3.13479 D22 -1.04166 -0.01086 -0.01701 -0.02460 -0.03564 -1.07730 D23 0.94953 -0.01076 -0.02512 -0.04504 -0.07044 0.87909 D24 0.00901 0.00300 0.00404 0.01397 0.01690 0.02592 D25 -3.13087 0.00219 0.00489 0.00795 0.01196 -3.11891 D26 3.12932 -0.00418 -0.00583 -0.02187 -0.02649 3.10283 D27 -0.01056 -0.00500 -0.00498 -0.02789 -0.03144 -0.04199 D28 0.02852 0.02387 0.01237 0.05831 0.06606 0.09458 D29 -0.54473 -0.08844 -0.16507 -0.20916 -0.36924 -0.91397 D30 -2.01405 0.05493 0.05663 0.13492 0.18936 -1.82469 D31 -2.58729 -0.05738 -0.12080 -0.13255 -0.24594 -2.83323 D32 2.25731 0.03048 0.05470 0.07490 0.12438 2.38169 D33 1.68407 -0.08183 -0.12273 -0.19257 -0.31092 1.37315 D34 -0.00159 0.00121 -0.00083 0.00781 0.00635 0.00476 D35 3.13590 0.00032 -0.00263 0.00658 0.00390 3.13980 D36 -3.13714 0.00142 0.00180 0.00237 0.00329 -3.13385 D37 0.00035 0.00053 0.00000 0.00115 0.00083 0.00118 D38 -0.00173 -0.00109 -0.00086 -0.00599 -0.00619 -0.00792 D39 -3.14114 -0.00119 0.00032 -0.00879 -0.00810 3.13395 D40 3.13811 -0.00025 -0.00174 0.00018 -0.00114 3.13697 D41 -0.00129 -0.00035 -0.00055 -0.00261 -0.00305 -0.00435 D42 -0.00284 -0.00123 -0.00125 -0.00571 -0.00675 -0.00959 D43 -3.14039 -0.00035 0.00052 -0.00452 -0.00435 3.13844 D44 3.13660 -0.00112 -0.00242 -0.00297 -0.00487 3.13173 D45 -0.00096 -0.00025 -0.00065 -0.00177 -0.00246 -0.00342 D46 -0.02763 -0.02405 -0.01200 -0.05921 -0.06540 -0.09303 D47 0.49411 0.07765 0.14161 0.18728 0.31573 0.80984 Item Value Threshold Converged? Maximum Force 0.237887 0.000450 NO RMS Force 0.039481 0.000300 NO Maximum Displacement 0.934393 0.001800 NO RMS Displacement 0.133627 0.001200 NO Predicted change in Energy=-1.524240D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.457109 -0.383126 0.069987 2 6 0 1.299090 1.002599 0.045022 3 6 0 0.431883 2.341389 -0.007117 4 6 0 -1.262656 2.451359 0.029183 5 1 0 3.240410 0.168609 0.080315 6 1 0 0.738875 -0.911700 0.984832 7 6 0 2.654307 1.088641 0.055713 8 6 0 1.140872 3.514588 -0.001283 9 6 0 2.540543 3.513905 0.016743 10 6 0 3.277899 2.344987 0.038776 11 1 0 0.589190 4.455681 -0.014133 12 1 0 3.081000 4.463360 0.013774 13 1 0 4.367123 2.418532 0.048983 14 16 0 -2.013430 0.927651 0.007479 15 8 0 -1.085485 -0.435621 0.092164 16 8 0 -0.889257 1.182178 -1.216249 17 1 0 -1.370684 2.969563 1.018017 18 1 0 -1.711300 3.143387 -0.733860 19 1 0 0.747681 -0.990024 -0.792008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.621662 0.000000 3 C 2.725723 1.595972 0.000000 4 C 3.315654 2.943076 1.698491 0.000000 5 H 2.837479 2.113176 3.551963 5.048878 0.000000 6 H 1.093492 2.204909 3.414791 4.028593 2.871045 7 C 2.644614 1.357988 2.551959 4.147325 1.091138 8 C 3.957876 2.517392 1.370801 2.628370 3.950986 9 C 4.419319 2.801547 2.412842 3.948858 3.418313 10 C 3.924339 2.391178 2.846388 4.541811 2.177097 11 H 4.841340 3.525795 2.120147 2.729197 5.041515 12 H 5.511478 3.892691 3.394262 4.787038 4.298223 13 H 4.810191 3.379010 3.936396 5.629909 2.516469 14 S 2.797428 3.313580 2.824611 1.698770 5.308887 15 O 1.543646 2.785120 3.166078 2.893097 4.367906 16 O 2.432546 2.532175 2.133350 1.816961 4.445509 17 H 3.934477 3.455916 2.166737 1.121605 5.476022 18 H 4.217162 3.775192 2.400956 1.123574 5.833662 19 H 1.093523 2.230520 3.437165 4.069266 2.883935 6 7 8 9 10 6 H 0.000000 7 C 2.921217 0.000000 8 C 4.552587 2.859886 0.000000 9 C 4.875365 2.428243 1.399786 0.000000 10 C 4.236470 1.402697 2.436484 1.382226 0.000000 11 H 5.461604 3.950512 1.090952 2.166950 3.418623 12 H 5.943044 3.401845 2.159743 1.092505 2.127650 13 H 5.013027 2.168500 3.407720 2.130089 1.091751 14 S 3.451610 4.670762 4.079454 5.237124 5.477954 15 O 2.086096 4.038657 4.535366 5.362138 5.174336 16 O 3.446722 3.766097 3.322304 4.326748 4.504709 17 H 4.417640 4.545816 2.764768 4.073886 4.791485 18 H 5.039939 4.889165 2.968054 4.333457 5.111410 19 H 1.778587 2.945286 4.590357 4.914653 4.267846 11 12 13 14 15 11 H 0.000000 12 H 2.491978 0.000000 13 H 4.292638 2.415921 0.000000 14 S 4.384187 6.201169 6.552549 0.000000 15 O 5.171138 6.431621 6.154590 1.651291 0.000000 16 O 3.787705 5.295474 5.546072 1.681088 2.089909 17 H 2.667393 4.801814 5.845091 2.367217 3.540313 18 H 2.744518 5.026671 6.171344 2.355918 3.726024 19 H 5.503264 5.986072 5.042408 3.455487 2.109412 16 17 18 19 16 O 0.000000 17 H 2.901458 0.000000 18 H 2.180549 1.793127 0.000000 19 H 2.752818 4.841693 4.809891 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 0.629088 1.784193 0.097652 2 6 0 -0.716760 0.880248 0.060698 3 6 0 -0.492935 -0.699824 0.080670 4 6 0 0.995080 -1.509495 0.203630 5 1 0 -2.126016 2.452892 -0.018671 6 1 0 0.563393 2.418804 0.985728 7 6 0 -1.981533 1.371639 0.005775 8 6 0 -1.629849 -1.465660 0.076505 9 6 0 -2.898639 -0.876676 0.024824 10 6 0 -3.075260 0.493639 -0.015083 11 1 0 -1.525855 -2.551082 0.111427 12 1 0 -3.788257 -1.510757 0.015433 13 1 0 -4.093699 0.884667 -0.057520 14 16 0 2.318080 -0.444039 0.186469 15 8 0 2.048350 1.185049 0.195444 16 8 0 1.236248 -0.252419 -1.085922 17 1 0 0.839019 -1.984645 1.207560 18 1 0 1.137676 -2.356220 -0.521035 19 1 0 0.652507 2.421540 -0.790624 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1704129 0.7802054 0.6080933 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 345.3073215914 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 0.012871 0.007956 0.000322 Ang= 1.73 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) = 0.167030853533 A.U. after 27 cycles NFock= 26 Conv=0.59D-08 -V/T= 1.0049 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 0.003244912 0.043158038 0.001014607 2 6 -0.118357633 0.028784042 -0.003124571 3 6 -0.002256202 -0.056072324 0.008819635 4 6 0.073431275 0.096667740 0.089922921 5 1 0.003246618 0.001813182 -0.000321757 6 1 -0.007380926 -0.000003141 0.004934373 7 6 -0.011984321 -0.019040642 0.000521182 8 6 -0.024904599 -0.003431603 -0.001490887 9 6 0.021619883 -0.000802320 -0.000470765 10 6 0.008982940 0.019137654 0.000619543 11 1 0.003318209 0.001593847 -0.000925618 12 1 -0.002426849 0.001065257 -0.000214843 13 1 -0.000931331 -0.003148873 -0.000185206 14 16 0.066143639 -0.046345366 -0.093102130 15 8 0.042749128 -0.031376560 0.056423572 16 8 -0.056649129 -0.038318188 -0.058958231 17 1 -0.002725782 0.005869127 -0.000404506 18 1 0.012233227 -0.002639862 0.002959989 19 1 -0.007353060 0.003089990 -0.006017310 ------------------------------------------------------------------- Cartesian Forces: Max 0.118357633 RMS 0.036176820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.128106267 RMS 0.027144892 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.21D-01 DEPred=-1.52D-01 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 8.76D-01 DXNew= 8.4853D-01 2.6282D+00 Trust test= 1.45D+00 RLast= 8.76D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01811 0.01819 0.01850 0.02016 0.02023 Eigenvalues --- 0.02129 0.02159 0.02196 0.02286 0.02343 Eigenvalues --- 0.04230 0.04953 0.05307 0.06730 0.07936 Eigenvalues --- 0.08683 0.11176 0.12423 0.13101 0.13544 Eigenvalues --- 0.15995 0.16000 0.16000 0.16001 0.19910 Eigenvalues --- 0.22000 0.22275 0.22830 0.24284 0.24408 Eigenvalues --- 0.26111 0.32616 0.33645 0.33658 0.33687 Eigenvalues --- 0.33699 0.37215 0.37230 0.37232 0.37377 Eigenvalues --- 0.39804 0.39961 0.41220 0.42269 0.46920 Eigenvalues --- 0.48615 0.49259 0.53786 0.75670 0.86818 Eigenvalues --- 1.21295 RFO step: Lambda=-1.74638567D-01 EMin= 1.81051720D-02 Quartic linear search produced a step of 0.46503. Iteration 1 RMS(Cart)= 0.11199922 RMS(Int)= 0.03737954 Iteration 2 RMS(Cart)= 0.06915918 RMS(Int)= 0.00999616 Iteration 3 RMS(Cart)= 0.00753804 RMS(Int)= 0.00579221 Iteration 4 RMS(Cart)= 0.00002760 RMS(Int)= 0.00579219 Iteration 5 RMS(Cart)= 0.00000047 RMS(Int)= 0.00579219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06450 -0.04561 0.00941 -0.09164 -0.08147 2.98303 R2 2.06640 0.00223 0.00506 0.00394 0.00900 2.07540 R3 2.91707 -0.05886 0.01660 -0.10542 -0.08900 2.82806 R4 2.06646 0.00107 0.00370 0.00221 0.00591 2.07236 R5 3.01595 -0.07143 -0.02624 -0.12678 -0.15216 2.86379 R6 2.56623 0.00656 -0.05443 0.02792 -0.02668 2.53955 R7 3.20968 -0.07501 0.06234 -0.15468 -0.09195 3.11773 R8 2.59044 -0.00020 -0.04984 0.01568 -0.03405 2.55639 R9 3.21021 0.08863 0.11784 0.03725 0.15378 3.36399 R10 2.11953 0.00262 0.01863 0.00126 0.01989 2.13942 R11 2.12325 -0.00852 0.02147 -0.02238 -0.00091 2.12233 R12 2.06195 0.00021 -0.00579 0.00246 -0.00333 2.05862 R13 2.65071 0.01460 0.02224 0.01827 0.04042 2.69113 R14 2.64521 0.01136 0.01585 0.01477 0.03079 2.67600 R15 2.06160 -0.00029 -0.00510 0.00093 -0.00417 2.05743 R16 2.61203 -0.01055 -0.04304 -0.00249 -0.04546 2.56657 R17 2.06453 -0.00027 -0.00468 0.00103 -0.00365 2.06088 R18 2.06311 -0.00114 -0.00446 -0.00109 -0.00555 2.05757 R19 3.12049 0.00120 0.07203 -0.01752 0.05411 3.17460 R20 3.17680 -0.00077 0.02074 0.01350 0.03424 3.21104 A1 1.86727 -0.00661 -0.00484 -0.00640 -0.00853 1.85873 A2 2.15093 0.00975 0.03190 -0.01325 0.01774 2.16867 A3 1.90091 0.00800 0.00529 0.02586 0.02939 1.93030 A4 1.80189 -0.00697 -0.02649 -0.00357 -0.03152 1.77037 A5 1.89943 0.00542 0.01269 0.01179 0.02362 1.92304 A6 1.83174 -0.00988 -0.01959 -0.01269 -0.03080 1.80094 A7 2.02105 0.05090 0.00757 0.11117 0.11895 2.14000 A8 2.17995 -0.04290 -0.01120 -0.08850 -0.09968 2.08026 A9 2.08216 -0.00796 0.00365 -0.02251 -0.01930 2.06287 A10 2.20896 -0.01073 0.02762 -0.04160 -0.01406 2.19490 A11 2.02279 0.01847 0.00699 0.03706 0.04429 2.06708 A12 2.04936 -0.00769 -0.03548 0.00592 -0.03000 2.01936 A13 1.96338 -0.03164 -0.05204 -0.04896 -0.10266 1.86072 A14 1.71615 0.00950 -0.03340 0.03463 0.01002 1.72617 A15 2.00836 0.00411 0.02608 0.00002 0.02231 2.03067 A16 1.96395 0.01458 0.02599 0.04075 0.05705 2.02100 A17 1.94690 0.01068 0.03818 -0.00820 0.03529 1.98219 A18 1.85012 -0.00488 -0.00676 -0.00731 -0.01711 1.83301 A19 2.07465 -0.00118 0.00068 -0.00069 0.00011 2.07476 A20 2.09476 0.01003 0.00123 0.02380 0.02475 2.11950 A21 2.11377 -0.00885 -0.00191 -0.02313 -0.02488 2.08889 A22 2.11391 0.00025 -0.00027 0.00018 0.00018 2.11408 A23 2.06768 0.00365 0.00200 0.01082 0.01269 2.08037 A24 2.10159 -0.00390 -0.00174 -0.01102 -0.01290 2.08869 A25 2.13416 -0.01280 -0.00576 -0.02504 -0.03059 2.10356 A26 2.08771 0.00368 0.00231 0.00400 0.00620 2.09391 A27 2.06132 0.00912 0.00345 0.02105 0.02439 2.08571 A28 2.11821 -0.00802 -0.00600 -0.01347 -0.01949 2.09872 A29 2.09874 0.00084 0.00383 -0.00423 -0.00039 2.09835 A30 2.06622 0.00718 0.00217 0.01768 0.01986 2.08608 A31 2.08460 0.02861 0.02630 0.07744 0.09100 2.17560 A32 1.13510 0.12811 0.06150 0.37931 0.45668 1.59178 A33 1.35568 -0.01282 0.09033 -0.03063 0.10069 1.45638 A34 2.13265 -0.05029 -0.04334 -0.09657 -0.14123 1.99142 D1 -2.11485 0.01056 0.00878 0.04402 0.04933 -2.06552 D2 1.03525 0.00516 0.00669 0.02264 0.02903 1.06428 D3 -0.03594 0.00174 -0.00904 0.02368 0.01006 -0.02588 D4 3.11416 -0.00366 -0.01114 0.00230 -0.01025 3.10391 D5 2.11796 0.00359 -0.00628 0.02009 0.01026 2.12822 D6 -1.01512 -0.00181 -0.00837 -0.00129 -0.01004 -1.02517 D7 0.06072 0.02383 0.01809 0.08017 0.09277 0.15349 D8 2.17023 0.01498 0.01013 0.05936 0.06416 2.23440 D9 -2.12407 0.01446 0.00453 0.06615 0.06735 -2.05672 D10 0.04958 -0.00654 0.01345 -0.04315 -0.02840 0.02117 D11 3.11968 -0.00579 -0.00975 -0.01887 -0.02537 3.09431 D12 -3.10001 -0.00166 0.01529 -0.02344 -0.00872 -3.10874 D13 -0.02991 -0.00091 -0.00790 0.00084 -0.00569 -0.03560 D14 0.00286 0.00468 0.00602 0.01322 0.01536 0.01822 D15 -3.13582 0.00554 0.00463 0.02119 0.02120 -3.11462 D16 -3.12995 -0.00115 0.00384 -0.00944 -0.00469 -3.13464 D17 0.01455 -0.00030 0.00245 -0.00146 0.00115 0.01570 D18 -0.07925 -0.01191 -0.02391 -0.03641 -0.05224 -0.13149 D19 1.99184 -0.00232 -0.03955 0.01038 -0.02157 1.97027 D20 -2.33495 -0.00119 -0.05574 0.02147 -0.02775 -2.36271 D21 3.13479 -0.01361 -0.00093 -0.06210 -0.05789 3.07690 D22 -1.07730 -0.00402 -0.01657 -0.01531 -0.02722 -1.10452 D23 0.87909 -0.00289 -0.03275 -0.00422 -0.03340 0.84569 D24 0.02592 0.00170 0.00786 0.00147 0.00727 0.03319 D25 -3.11891 -0.00006 0.00556 -0.00430 -0.00009 -3.11900 D26 3.10283 0.00212 -0.01232 0.02123 0.01031 3.11314 D27 -0.04199 0.00036 -0.01462 0.01546 0.00295 -0.03904 D28 0.09458 0.04031 0.03072 0.14650 0.17760 0.27218 D29 -0.91397 -0.03806 -0.17171 -0.10285 -0.26002 -1.17399 D30 -1.82469 0.03870 0.08806 0.10866 0.19659 -1.62809 D31 -2.83323 -0.03967 -0.11437 -0.14069 -0.24103 -3.07426 D32 2.38169 0.02761 0.05784 0.09592 0.14992 2.53161 D33 1.37315 -0.05076 -0.14459 -0.15342 -0.28770 1.08545 D34 0.00476 0.00089 0.00295 0.00017 0.00183 0.00659 D35 3.13980 0.00027 0.00181 -0.00307 -0.00120 3.13860 D36 -3.13385 0.00175 0.00153 0.00829 0.00768 -3.12617 D37 0.00118 0.00113 0.00039 0.00505 0.00464 0.00583 D38 -0.00792 -0.00073 -0.00288 -0.00187 -0.00325 -0.01117 D39 3.13395 -0.00081 -0.00377 0.00005 -0.00276 3.13119 D40 3.13697 0.00104 -0.00053 0.00398 0.00409 3.14106 D41 -0.00435 0.00097 -0.00142 0.00590 0.00458 0.00023 D42 -0.00959 -0.00016 -0.00314 0.00203 -0.00046 -0.01005 D43 3.13844 0.00048 -0.00202 0.00529 0.00262 3.14107 D44 3.13173 -0.00008 -0.00226 0.00014 -0.00095 3.13078 D45 -0.00342 0.00055 -0.00115 0.00339 0.00213 -0.00129 D46 -0.09303 -0.04699 -0.03041 -0.17381 -0.20058 -0.29361 D47 0.80984 0.09475 0.14683 0.25767 0.41356 1.22340 Item Value Threshold Converged? Maximum Force 0.128106 0.000450 NO RMS Force 0.027145 0.000300 NO Maximum Displacement 0.867217 0.001800 NO RMS Displacement 0.161150 0.001200 NO Predicted change in Energy=-1.994567D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.494824 -0.340662 0.095737 2 6 0 1.215019 1.063359 0.052481 3 6 0 0.451801 2.372316 0.025415 4 6 0 -1.189797 2.532158 0.064779 5 1 0 3.117825 0.176903 0.065362 6 1 0 0.805981 -0.822053 1.032544 7 6 0 2.558032 1.111359 0.052656 8 6 0 1.154420 3.528154 0.045035 9 6 0 2.570486 3.524050 0.049574 10 6 0 3.256941 2.352130 0.047293 11 1 0 0.618170 4.475678 0.047440 12 1 0 3.118034 4.467185 0.055669 13 1 0 4.345638 2.368009 0.050358 14 16 0 -1.864510 0.891225 -0.080232 15 8 0 -0.989488 -0.524820 0.146285 16 8 0 -1.293584 0.758742 -1.675160 17 1 0 -1.294032 3.019630 1.081256 18 1 0 -1.636549 3.266904 -0.657643 19 1 0 0.793960 -0.954312 -0.762510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578553 0.000000 3 C 2.714230 1.515454 0.000000 4 C 3.330465 2.817918 1.649831 0.000000 5 H 2.673749 2.099200 3.453855 4.909463 0.000000 6 H 1.098254 2.163935 3.368047 4.021247 2.697773 7 C 2.523302 1.343871 2.454987 4.008122 1.089375 8 C 3.924968 2.465551 1.352783 2.547106 3.884103 9 C 4.387084 2.809323 2.411618 3.888934 3.391639 10 C 3.857819 2.414623 2.805297 4.450415 2.179746 11 H 4.818161 3.464127 2.110047 2.654490 4.972731 12 H 5.477064 3.899680 3.390898 4.722481 4.290293 13 H 4.708261 3.391590 3.893919 5.537886 2.511711 14 S 2.667389 3.087190 2.751379 1.780148 5.035386 15 O 1.496547 2.718633 3.238105 3.064617 4.167612 16 O 2.746483 3.061148 2.922660 2.486596 4.777916 17 H 3.932279 3.343757 2.140502 1.132130 5.345804 18 H 4.257331 3.673054 2.372354 1.123091 5.716198 19 H 1.096648 2.216415 3.435746 4.095750 2.713921 6 7 8 9 10 6 H 0.000000 7 C 2.787104 0.000000 8 C 4.474470 2.794832 0.000000 9 C 4.792527 2.412725 1.416080 0.000000 10 C 4.129572 1.424084 2.409073 1.358168 0.000000 11 H 5.391814 3.883521 1.088747 2.171897 3.387117 12 H 5.854563 3.402231 2.176620 1.090573 2.119628 13 H 4.865218 2.185110 3.395561 2.118394 1.088817 14 S 3.362307 4.430011 4.010365 5.159245 5.327266 15 O 2.024231 3.907781 4.586196 5.392228 5.130186 16 O 3.773426 4.236111 4.076940 5.054966 5.119864 17 H 4.378465 4.420171 2.706892 4.031539 4.714444 18 H 5.053934 4.769215 2.889899 4.273808 5.027921 19 H 1.799960 2.836097 4.568869 4.885821 4.201740 11 12 13 14 15 11 H 0.000000 12 H 2.499892 0.000000 13 H 4.282089 2.431785 0.000000 14 S 4.362145 6.134469 6.384659 0.000000 15 O 5.253505 6.465297 6.069697 1.679927 0.000000 16 O 4.520815 6.017533 6.112935 1.699207 2.248925 17 H 2.616365 4.755373 5.770029 2.490905 3.678321 18 H 2.653684 4.955356 6.090635 2.455447 3.929651 19 H 5.492878 5.955113 4.930819 3.307412 2.047207 16 17 18 19 16 O 0.000000 17 H 3.565030 0.000000 18 H 2.728341 1.789478 0.000000 19 H 2.850496 4.852978 4.872067 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 0.636557 1.705349 0.196803 2 6 0 -0.648172 0.795583 0.080072 3 6 0 -0.583407 -0.717997 0.118550 4 6 0 0.784703 -1.619877 0.310466 5 1 0 -1.912295 2.463726 -0.080960 6 1 0 0.507295 2.312808 1.102589 7 6 0 -1.853465 1.376519 -0.045506 8 6 0 -1.742372 -1.413829 0.067185 9 6 0 -2.988108 -0.752706 -0.060642 10 6 0 -3.046609 0.602824 -0.121782 11 1 0 -1.711648 -2.501073 0.115423 12 1 0 -3.910254 -1.332841 -0.110017 13 1 0 -4.013183 1.094248 -0.220568 14 16 0 2.155701 -0.486815 0.236575 15 8 0 2.025432 1.181312 0.386705 16 8 0 1.849813 -0.167674 -1.404122 17 1 0 0.563222 -2.059389 1.330022 18 1 0 0.897191 -2.505978 -0.370346 19 1 0 0.731730 2.353239 -0.682866 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0463666 0.7567763 0.6076792 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 340.9240436011 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999567 -0.010275 0.021602 0.017127 Ang= -3.37 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) = 0.312104293479E-01 A.U. after 19 cycles NFock= 18 Conv=0.66D-08 -V/T= 1.0009 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 -0.004824868 0.019824851 0.003987238 2 6 -0.102097140 0.017360876 -0.003384810 3 6 -0.043440869 -0.053184855 -0.003895198 4 6 0.076182250 -0.003045985 0.039359046 5 1 0.005366743 0.000069971 -0.000507431 6 1 -0.000177551 -0.003348777 0.003693730 7 6 0.026592170 -0.004371223 0.000705820 8 6 -0.000408523 0.016263044 -0.001387051 9 6 -0.000635013 0.016992543 0.000394090 10 6 0.010715611 -0.014417576 0.000640745 11 1 0.002380890 0.003757836 -0.000729155 12 1 -0.002574479 0.002173929 -0.000249316 13 1 0.000909910 -0.003975257 -0.000383305 14 16 0.037969148 -0.018812016 -0.139291600 15 8 0.044458922 0.025601296 0.035891663 16 8 -0.054549205 0.019429865 0.079819754 17 1 -0.007874812 -0.007100822 -0.010805539 18 1 0.012411154 -0.014490903 0.001818481 19 1 -0.000404337 0.001273203 -0.005677162 ------------------------------------------------------------------- Cartesian Forces: Max 0.139291600 RMS 0.032563822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094764478 RMS 0.016924935 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.36D-01 DEPred=-1.99D-01 R= 6.81D-01 TightC=F SS= 1.41D+00 RLast= 9.61D-01 DXNew= 1.4270D+00 2.8840D+00 Trust test= 6.81D-01 RLast= 9.61D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01815 0.01819 0.01849 0.02013 0.02020 Eigenvalues --- 0.02125 0.02155 0.02198 0.02281 0.02335 Eigenvalues --- 0.04854 0.05444 0.06913 0.07836 0.08568 Eigenvalues --- 0.08963 0.11002 0.12275 0.13186 0.13583 Eigenvalues --- 0.15989 0.16000 0.16000 0.16000 0.20202 Eigenvalues --- 0.22000 0.22640 0.23351 0.24352 0.25547 Eigenvalues --- 0.29695 0.33645 0.33657 0.33687 0.33698 Eigenvalues --- 0.36154 0.37133 0.37230 0.37369 0.37890 Eigenvalues --- 0.39802 0.39976 0.41452 0.42405 0.47070 Eigenvalues --- 0.48485 0.48839 0.53561 0.66219 0.90184 Eigenvalues --- 1.19278 RFO step: Lambda=-8.70969866D-02 EMin= 1.81492605D-02 Quartic linear search produced a step of 0.35839. Iteration 1 RMS(Cart)= 0.09107164 RMS(Int)= 0.01349205 Iteration 2 RMS(Cart)= 0.01404041 RMS(Int)= 0.00235536 Iteration 3 RMS(Cart)= 0.00046248 RMS(Int)= 0.00232669 Iteration 4 RMS(Cart)= 0.00000101 RMS(Int)= 0.00232669 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00232669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98303 -0.04349 -0.02920 -0.08798 -0.11501 2.86802 R2 2.07540 0.00457 0.00323 0.01365 0.01687 2.09227 R3 2.82806 -0.04056 -0.03190 -0.06973 -0.10092 2.72715 R4 2.07236 0.00362 0.00212 0.01139 0.01350 2.08587 R5 2.86379 -0.05277 -0.05453 -0.10857 -0.16161 2.70219 R6 2.53955 0.03455 -0.00956 0.06606 0.05632 2.59587 R7 3.11773 -0.07009 -0.03296 -0.13025 -0.16335 2.95438 R8 2.55639 0.02426 -0.01220 0.04652 0.03429 2.59068 R9 3.36399 -0.00496 0.05511 -0.00642 0.04654 3.41053 R10 2.13942 -0.01203 0.00713 -0.02553 -0.01840 2.12101 R11 2.12233 -0.01559 -0.00033 -0.02843 -0.02876 2.09358 R12 2.05862 0.00269 -0.00119 0.00579 0.00460 2.06322 R13 2.69113 -0.00128 0.01448 -0.00332 0.01119 2.70232 R14 2.67600 0.00552 0.01103 0.00842 0.01964 2.69564 R15 2.05743 0.00210 -0.00149 0.00424 0.00275 2.06018 R16 2.56657 0.01763 -0.01629 0.03754 0.02146 2.58803 R17 2.06088 0.00059 -0.00131 0.00027 -0.00104 2.05984 R18 2.05757 0.00085 -0.00199 0.00138 -0.00060 2.05696 R19 3.17460 -0.00255 0.01939 0.00374 0.02158 3.19618 R20 3.21104 -0.09476 0.01227 -0.17488 -0.16261 3.04842 A1 1.85873 0.00129 -0.00306 0.02312 0.01984 1.87857 A2 2.16867 -0.00886 0.00636 -0.04438 -0.03809 2.13058 A3 1.93030 0.00295 0.01053 -0.00059 0.00949 1.93979 A4 1.77037 0.00357 -0.01130 0.01375 0.00291 1.77329 A5 1.92304 0.00110 0.00846 0.00912 0.01714 1.94019 A6 1.80094 0.00063 -0.01104 0.00389 -0.00778 1.79317 A7 2.14000 0.01603 0.04263 0.03732 0.08113 2.22113 A8 2.08026 -0.01790 -0.03573 -0.04257 -0.07860 2.00167 A9 2.06287 0.00183 -0.00692 0.00518 -0.00277 2.06010 A10 2.19490 -0.00214 -0.00504 -0.00140 -0.00781 2.18708 A11 2.06708 0.00677 0.01587 0.01492 0.03118 2.09826 A12 2.01936 -0.00472 -0.01075 -0.01475 -0.02472 1.99464 A13 1.86072 0.01452 -0.03679 0.03530 -0.00740 1.85332 A14 1.72617 0.00151 0.00359 0.01970 0.02515 1.75132 A15 2.03067 -0.00866 0.00800 -0.03122 -0.02114 2.00953 A16 2.02100 0.00019 0.02045 -0.00380 0.01733 2.03833 A17 1.98219 -0.01104 0.01265 -0.03320 -0.01956 1.96263 A18 1.83301 0.00449 -0.00613 0.01790 0.01089 1.84390 A19 2.07476 0.00394 0.00004 0.01867 0.01879 2.09356 A20 2.11950 0.00169 0.00887 0.00172 0.01040 2.12991 A21 2.08889 -0.00563 -0.00892 -0.02037 -0.02920 2.05969 A22 2.11408 0.00063 0.00006 -0.00030 -0.00008 2.11400 A23 2.08037 0.00371 0.00455 0.01648 0.02094 2.10131 A24 2.08869 -0.00435 -0.00462 -0.01619 -0.02090 2.06779 A25 2.10356 -0.00586 -0.01096 -0.01135 -0.02191 2.08166 A26 2.09391 -0.00049 0.00222 -0.00847 -0.00645 2.08746 A27 2.08571 0.00635 0.00874 0.01982 0.02836 2.11407 A28 2.09872 -0.00509 -0.00699 -0.01030 -0.01704 2.08168 A29 2.09835 -0.00156 -0.00014 -0.01145 -0.01171 2.08663 A30 2.08608 0.00664 0.00712 0.02175 0.02875 2.11483 A31 2.17560 -0.03530 0.03261 -0.10758 -0.08087 2.09473 A32 1.59178 0.00145 0.16367 -0.04360 0.13152 1.72330 A33 1.45638 0.02363 0.03609 0.21318 0.26137 1.71775 A34 1.99142 0.01078 -0.05062 0.05718 0.00082 1.99224 D1 -2.06552 0.00546 0.01768 0.02068 0.03888 -2.02664 D2 1.06428 0.00193 0.01040 0.01339 0.02418 1.08846 D3 -0.02588 0.00559 0.00360 0.03082 0.03482 0.00893 D4 3.10391 0.00207 -0.00367 0.02352 0.02012 3.12404 D5 2.12822 0.00171 0.00368 -0.00388 -0.00003 2.12819 D6 -1.02517 -0.00182 -0.00360 -0.01118 -0.01473 -1.03989 D7 0.15349 0.00783 0.03325 0.01495 0.04862 0.20210 D8 2.23440 0.00735 0.02300 0.03139 0.05474 2.28914 D9 -2.05672 0.00998 0.02414 0.04727 0.07166 -1.98506 D10 0.02117 -0.00248 -0.01018 0.01194 0.00145 0.02263 D11 3.09431 -0.00430 -0.00909 -0.01112 -0.02116 3.07316 D12 -3.10874 0.00114 -0.00313 0.01947 0.01704 -3.09170 D13 -0.03560 -0.00068 -0.00204 -0.00358 -0.00557 -0.04117 D14 0.01822 0.00289 0.00551 0.00895 0.01345 0.03167 D15 -3.11462 0.00309 0.00760 0.00715 0.01348 -3.10114 D16 -3.13464 -0.00038 -0.00168 0.00221 0.00084 -3.13381 D17 0.01570 -0.00018 0.00041 0.00041 0.00087 0.01657 D18 -0.13149 -0.01172 -0.01872 -0.07888 -0.09751 -0.22900 D19 1.97027 -0.00566 -0.00773 -0.06185 -0.06985 1.90042 D20 -2.36271 -0.00266 -0.00995 -0.04052 -0.05026 -2.41297 D21 3.07690 -0.01034 -0.02075 -0.05741 -0.07800 2.99890 D22 -1.10452 -0.00428 -0.00976 -0.04037 -0.05034 -1.15486 D23 0.84569 -0.00128 -0.01197 -0.01904 -0.03075 0.81493 D24 0.03319 0.00124 0.00260 0.00446 0.00703 0.04022 D25 -3.11900 0.00039 -0.00003 0.00294 0.00309 -3.11591 D26 3.11314 -0.00035 0.00369 -0.01591 -0.01283 3.10031 D27 -0.03904 -0.00121 0.00106 -0.01743 -0.01677 -0.05582 D28 0.27218 0.01716 0.06365 0.09744 0.15693 0.42911 D29 -1.17399 -0.01493 -0.09319 -0.13886 -0.23062 -1.40461 D30 -1.62809 0.00634 0.07046 0.05379 0.12244 -1.50566 D31 -3.07426 -0.02575 -0.08638 -0.18251 -0.26511 2.94381 D32 2.53161 0.00925 0.05373 0.06005 0.10998 2.64160 D33 1.08545 -0.02285 -0.10311 -0.17625 -0.27757 0.80788 D34 0.00659 0.00075 0.00066 0.00232 0.00278 0.00938 D35 3.13860 0.00047 -0.00043 0.00317 0.00283 3.14143 D36 -3.12617 0.00091 0.00275 0.00031 0.00258 -3.12360 D37 0.00583 0.00063 0.00166 0.00117 0.00263 0.00845 D38 -0.01117 -0.00051 -0.00117 -0.00142 -0.00235 -0.01352 D39 3.13119 -0.00055 -0.00099 -0.00248 -0.00323 3.12796 D40 3.14106 0.00030 0.00147 -0.00008 0.00127 -3.14085 D41 0.00023 0.00026 0.00164 -0.00115 0.00039 0.00063 D42 -0.01005 -0.00012 -0.00017 -0.00130 -0.00127 -0.01132 D43 3.14107 0.00020 0.00094 -0.00197 -0.00109 3.13997 D44 3.13078 -0.00008 -0.00034 -0.00026 -0.00040 3.13038 D45 -0.00129 0.00024 0.00076 -0.00092 -0.00022 -0.00151 D46 -0.29361 -0.01592 -0.07188 -0.07500 -0.14055 -0.43416 D47 1.22340 0.00774 0.14822 0.03685 0.17924 1.40265 Item Value Threshold Converged? Maximum Force 0.094764 0.000450 NO RMS Force 0.016925 0.000300 NO Maximum Displacement 0.713625 0.001800 NO RMS Displacement 0.097422 0.001200 NO Predicted change in Energy=-5.639096D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.538224 -0.301959 0.132491 2 6 0 1.144129 1.087780 0.062585 3 6 0 0.446530 2.335352 0.022144 4 6 0 -1.106937 2.504061 0.071795 5 1 0 3.081758 0.181523 0.092963 6 1 0 0.847129 -0.754531 1.094578 7 6 0 2.517494 1.115930 0.069799 8 6 0 1.142777 3.516178 0.040578 9 6 0 2.569135 3.531017 0.050929 10 6 0 3.251088 2.343379 0.058412 11 1 0 0.613080 4.469023 0.033992 12 1 0 3.097699 4.484309 0.052649 13 1 0 4.339283 2.318592 0.064877 14 16 0 -1.800612 0.861645 -0.208365 15 8 0 -0.888844 -0.515444 0.156268 16 8 0 -1.671218 0.811866 -1.815553 17 1 0 -1.229914 2.936419 1.100243 18 1 0 -1.520435 3.262016 -0.622401 19 1 0 0.862805 -0.921202 -0.721645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517690 0.000000 3 C 2.641211 1.429935 0.000000 4 C 3.253304 2.659555 1.563390 0.000000 5 H 2.589378 2.139306 3.404177 4.789550 0.000000 6 H 1.107184 2.132447 3.295144 3.934829 2.621640 7 C 2.435539 1.373673 2.403779 3.881161 1.091809 8 C 3.866795 2.428498 1.370930 2.467097 3.857760 9 C 4.338543 2.828460 2.436369 3.816880 3.388755 10 C 3.789846 2.452717 2.804804 4.361006 2.168753 11 H 4.772585 3.422810 2.140194 2.611697 4.947777 12 H 5.428227 3.918284 3.412865 4.647657 4.303004 13 H 4.617349 3.424020 3.893024 5.449382 2.479763 14 S 2.634447 2.965814 2.697146 1.804773 4.938715 15 O 1.443144 2.590769 3.150913 3.028549 4.031805 16 O 3.149145 3.395542 3.191080 2.596924 5.160479 17 H 3.814440 3.182810 2.081836 1.122392 5.214842 18 H 4.184478 3.506623 2.267839 1.107874 5.584027 19 H 1.103794 2.174895 3.366252 4.030118 2.608321 6 7 8 9 10 6 H 0.000000 7 C 2.709043 0.000000 8 C 4.408773 2.766205 0.000000 9 C 4.735022 2.415713 1.426472 0.000000 10 C 4.055824 1.430007 2.412622 1.369525 0.000000 11 H 5.335273 3.856333 1.090200 2.169399 3.387926 12 H 5.796217 3.418027 2.181546 1.090023 2.146425 13 H 4.764400 2.182965 3.413569 2.145599 1.088497 14 S 3.364553 4.334522 3.971406 5.127131 5.271279 15 O 1.987761 3.777830 4.516065 5.323773 5.032046 16 O 4.155061 4.603511 4.321700 5.371976 5.485104 17 H 4.235240 4.291743 2.662456 3.985897 4.638586 18 H 4.968503 4.624899 2.756236 4.153350 4.906610 19 H 1.823921 2.741220 4.511065 4.830185 4.119451 11 12 13 14 15 11 H 0.000000 12 H 2.484737 0.000000 13 H 4.302313 2.496400 0.000000 14 S 4.347163 6.097974 6.316302 0.000000 15 O 5.207267 6.395373 5.947557 1.691346 0.000000 16 O 4.691868 6.302348 6.475520 1.613157 2.502386 17 H 2.623431 4.713985 5.698214 2.518500 3.594826 18 H 2.537637 4.824609 5.974838 2.451878 3.908252 19 H 5.448658 5.900325 4.816719 3.245888 2.000911 16 17 18 19 16 O 0.000000 17 H 3.634603 0.000000 18 H 2.729392 1.777053 0.000000 19 H 3.259054 4.751840 4.815495 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 0.539263 1.716035 0.182926 2 6 0 -0.621726 0.746116 0.061504 3 6 0 -0.572617 -0.679619 0.159390 4 6 0 0.713169 -1.522082 0.444339 5 1 0 -1.918393 2.423948 -0.221633 6 1 0 0.358451 2.345547 1.075606 7 6 0 -1.845655 1.338011 -0.135056 8 6 0 -1.728298 -1.415158 0.106146 9 6 0 -2.993213 -0.787364 -0.095565 10 6 0 -3.051982 0.575039 -0.222067 11 1 0 -1.696442 -2.500448 0.204468 12 1 0 -3.895085 -1.397426 -0.146570 13 1 0 -4.000327 1.085961 -0.378356 14 16 0 2.109084 -0.399178 0.225908 15 8 0 1.891538 1.267645 0.413064 16 8 0 2.210857 -0.444880 -1.383386 17 1 0 0.500313 -1.866881 1.491033 18 1 0 0.814333 -2.445315 -0.159640 19 1 0 0.638988 2.333475 -0.726571 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0581748 0.7496883 0.6066509 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 340.9979454608 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999425 0.030348 0.014148 -0.005426 Ang= 3.89 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) = -0.333649102354E-01 A.U. after 19 cycles NFock= 18 Conv=0.22D-08 -V/T= 0.9990 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 -0.003071723 -0.002404643 0.002644407 2 6 -0.028785236 0.003646040 -0.002048516 3 6 -0.037158566 -0.009301351 -0.002125937 4 6 0.055240853 -0.016969665 0.022503872 5 1 0.001556341 0.000749705 -0.000393774 6 1 0.002691904 -0.004608751 0.001809284 7 6 0.026449478 0.010040908 0.000056821 8 6 0.022256349 0.015987477 -0.002577365 9 6 -0.016461503 0.009920488 -0.000229266 10 6 -0.002566232 -0.021957874 0.000636183 11 1 0.001248915 0.000733054 -0.000406411 12 1 -0.001457433 -0.000154600 -0.000089334 13 1 -0.000430606 -0.001414925 -0.000257469 14 16 -0.018055154 -0.008963213 -0.105045465 15 8 0.014178718 0.035672923 0.010081407 16 8 -0.011635083 0.004930264 0.086431691 17 1 -0.012458992 -0.007172325 -0.005639492 18 1 0.004354417 -0.007448722 -0.002020573 19 1 0.004103552 -0.001284789 -0.003330064 ------------------------------------------------------------------- Cartesian Forces: Max 0.105045465 RMS 0.022802347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087197309 RMS 0.011787910 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.46D-02 DEPred=-5.64D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 7.58D-01 DXNew= 2.4000D+00 2.2739D+00 Trust test= 1.15D+00 RLast= 7.58D-01 DXMaxT set to 2.27D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01817 0.01819 0.01850 0.02008 0.02016 Eigenvalues --- 0.02117 0.02146 0.02202 0.02280 0.02357 Eigenvalues --- 0.04913 0.05602 0.06694 0.07151 0.07832 Eigenvalues --- 0.08846 0.11084 0.12078 0.13023 0.13370 Eigenvalues --- 0.15994 0.16000 0.16000 0.16004 0.21999 Eigenvalues --- 0.22446 0.22832 0.23517 0.24355 0.26063 Eigenvalues --- 0.29500 0.33644 0.33662 0.33687 0.33696 Eigenvalues --- 0.36320 0.37103 0.37231 0.37369 0.38208 Eigenvalues --- 0.39866 0.40102 0.41401 0.42413 0.46052 Eigenvalues --- 0.48186 0.48588 0.51271 0.64192 0.83798 Eigenvalues --- 1.18649 RFO step: Lambda=-3.26482031D-02 EMin= 1.81711323D-02 Quartic linear search produced a step of 0.56447. Iteration 1 RMS(Cart)= 0.08308635 RMS(Int)= 0.01325949 Iteration 2 RMS(Cart)= 0.01232430 RMS(Int)= 0.00291303 Iteration 3 RMS(Cart)= 0.00004989 RMS(Int)= 0.00291279 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00291279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86802 -0.00991 -0.06492 0.02065 -0.04290 2.82512 R2 2.09227 0.00421 0.00952 0.01409 0.02362 2.11589 R3 2.72715 -0.00531 -0.05696 0.02979 -0.02627 2.70087 R4 2.08587 0.00450 0.00762 0.01563 0.02325 2.10912 R5 2.70219 -0.01031 -0.09122 0.01350 -0.07756 2.62463 R6 2.59587 0.01866 0.03179 0.00564 0.03722 2.63308 R7 2.95438 -0.03010 -0.09221 -0.00152 -0.09437 2.86001 R8 2.59068 0.01947 0.01936 0.02097 0.04007 2.63076 R9 3.41053 -0.00523 0.02627 0.05667 0.08163 3.49216 R10 2.12101 -0.00657 -0.01039 -0.00079 -0.01118 2.10983 R11 2.09358 -0.00546 -0.01623 0.00827 -0.00796 2.08562 R12 2.06322 0.00015 0.00260 -0.00551 -0.00292 2.06030 R13 2.70232 -0.01554 0.00632 -0.03392 -0.02735 2.67497 R14 2.69564 -0.01163 0.01109 -0.03115 -0.01985 2.67580 R15 2.06018 0.00004 0.00155 -0.00507 -0.00352 2.05666 R16 2.58803 0.01254 0.01212 0.00401 0.01661 2.60464 R17 2.05984 -0.00084 -0.00059 -0.00651 -0.00710 2.05275 R18 2.05696 -0.00040 -0.00034 -0.00503 -0.00537 2.05159 R19 3.19618 -0.00788 0.01218 0.03176 0.04346 3.23964 R20 3.04842 -0.08720 -0.09179 -0.18255 -0.27434 2.77408 A1 1.87857 0.00135 0.01120 0.01106 0.02140 1.89997 A2 2.13058 -0.01022 -0.02150 -0.01946 -0.04247 2.08811 A3 1.93979 0.00210 0.00536 -0.00318 0.00336 1.94315 A4 1.77329 0.00490 0.00164 0.00840 0.01185 1.78514 A5 1.94019 -0.00208 0.00968 -0.01838 -0.00905 1.93113 A6 1.79317 0.00411 -0.00439 0.02001 0.01481 1.80797 A7 2.22113 -0.00261 0.04580 -0.02587 0.01855 2.23968 A8 2.00167 0.00056 -0.04437 0.01609 -0.02671 1.97496 A9 2.06010 0.00200 -0.00156 0.00971 0.00782 2.06792 A10 2.18708 -0.00289 -0.00441 -0.00349 -0.01144 2.17564 A11 2.09826 -0.00298 0.01760 -0.01421 0.00409 2.10235 A12 1.99464 0.00583 -0.01395 0.01850 0.00720 2.00184 A13 1.85332 0.02377 -0.00418 0.07353 0.06379 1.91711 A14 1.75132 0.00259 0.01419 0.04880 0.06394 1.81525 A15 2.00953 -0.00994 -0.01193 -0.03518 -0.04275 1.96678 A16 2.03833 -0.00795 0.00978 -0.06068 -0.05189 1.98644 A17 1.96263 -0.01306 -0.01104 -0.03405 -0.04513 1.91750 A18 1.84390 0.00508 0.00615 0.01078 0.01562 1.85951 A19 2.09356 0.00254 0.01061 0.00746 0.01828 2.11183 A20 2.12991 -0.00153 0.00587 -0.00997 -0.00456 2.12535 A21 2.05969 -0.00102 -0.01648 0.00258 -0.01369 2.04600 A22 2.11400 -0.00043 -0.00005 -0.00403 -0.00457 2.10943 A23 2.10131 0.00170 0.01182 0.00449 0.01655 2.11785 A24 2.06779 -0.00127 -0.01180 -0.00051 -0.01206 2.05573 A25 2.08166 0.00145 -0.01237 0.00972 -0.00238 2.07927 A26 2.08746 -0.00196 -0.00364 -0.00610 -0.00987 2.07759 A27 2.11407 0.00051 0.01601 -0.00362 0.01225 2.12632 A28 2.08168 0.00147 -0.00962 0.00904 -0.00029 2.08139 A29 2.08663 -0.00220 -0.00661 -0.00493 -0.01169 2.07494 A30 2.11483 0.00072 0.01623 -0.00406 0.01201 2.12684 A31 2.09473 -0.03598 -0.04565 -0.12871 -0.17045 1.92428 A32 1.72330 0.00591 0.07424 0.05627 0.14378 1.86708 A33 1.71775 0.00715 0.14754 0.03125 0.19303 1.91078 A34 1.99224 0.02469 0.00046 0.08548 0.08017 2.07241 D1 -2.02664 0.00258 0.02195 -0.00195 0.02190 -2.00474 D2 1.08846 0.00032 0.01365 -0.00529 0.00938 1.09784 D3 0.00893 0.00354 0.01965 0.00593 0.02723 0.03616 D4 3.12404 0.00128 0.01136 0.00258 0.01471 3.13875 D5 2.12819 0.00297 -0.00002 0.01551 0.01681 2.14500 D6 -1.03989 0.00071 -0.00831 0.01216 0.00429 -1.03560 D7 0.20210 0.00643 0.02744 0.03860 0.06923 0.27133 D8 2.28914 0.00627 0.03090 0.04871 0.08179 2.37093 D9 -1.98506 0.00709 0.04045 0.03846 0.08130 -1.90376 D10 0.02263 -0.00222 0.00082 -0.00684 -0.00623 0.01640 D11 3.07316 -0.00244 -0.01194 0.00546 -0.00788 3.06527 D12 -3.09170 0.00012 0.00962 -0.00346 0.00731 -3.08439 D13 -0.04117 -0.00009 -0.00314 0.00884 0.00565 -0.03552 D14 0.03167 0.00181 0.00759 0.00648 0.01423 0.04590 D15 -3.10114 0.00182 0.00761 -0.00285 0.00471 -3.09643 D16 -3.13381 -0.00030 0.00047 0.00287 0.00330 -3.13051 D17 0.01657 -0.00029 0.00049 -0.00646 -0.00622 0.01035 D18 -0.22900 -0.00741 -0.05504 -0.03064 -0.08909 -0.31809 D19 1.90042 -0.00566 -0.03943 -0.04682 -0.08624 1.81418 D20 -2.41297 -0.00211 -0.02837 -0.01949 -0.04921 -2.46218 D21 2.99890 -0.00682 -0.04403 -0.04086 -0.08744 2.91146 D22 -1.15486 -0.00507 -0.02841 -0.05704 -0.08460 -1.23946 D23 0.81493 -0.00153 -0.01736 -0.02971 -0.04756 0.76737 D24 0.04022 0.00050 0.00397 -0.00592 -0.00164 0.03858 D25 -3.11591 0.00000 0.00174 -0.00964 -0.00754 -3.12345 D26 3.10031 -0.00007 -0.00724 0.00420 -0.00407 3.09624 D27 -0.05582 -0.00058 -0.00947 0.00048 -0.00996 -0.06578 D28 0.42911 0.00349 0.08858 0.02555 0.10618 0.53528 D29 -1.40461 0.00247 -0.13018 -0.00735 -0.13644 -1.54105 D30 -1.50566 -0.01116 0.06911 -0.05171 0.01397 -1.49169 D31 2.94381 -0.01219 -0.14965 -0.08461 -0.22865 2.71517 D32 2.64160 -0.00051 0.06208 0.01177 0.06659 2.70818 D33 0.80788 -0.00154 -0.15668 -0.02112 -0.17603 0.63185 D34 0.00938 0.00050 0.00157 0.00130 0.00303 0.01241 D35 3.14143 0.00034 0.00160 0.00752 0.00915 -3.13261 D36 -3.12360 0.00049 0.00146 -0.00788 -0.00630 -3.12989 D37 0.00845 0.00033 0.00148 -0.00166 -0.00018 0.00828 D38 -0.01352 -0.00043 -0.00133 -0.00008 -0.00163 -0.01515 D39 3.12796 -0.00035 -0.00182 -0.00214 -0.00396 3.12400 D40 -3.14085 0.00005 0.00072 0.00354 0.00383 -3.13702 D41 0.00063 0.00013 0.00022 0.00148 0.00150 0.00213 D42 -0.01132 -0.00004 -0.00072 0.00207 0.00142 -0.00990 D43 3.13997 0.00013 -0.00062 -0.00425 -0.00476 3.13522 D44 3.13038 -0.00013 -0.00023 0.00416 0.00382 3.13420 D45 -0.00151 0.00005 -0.00012 -0.00216 -0.00236 -0.00386 D46 -0.43416 -0.00357 -0.07934 -0.03364 -0.10467 -0.53883 D47 1.40265 -0.00311 0.10118 0.01362 0.10801 1.51066 Item Value Threshold Converged? Maximum Force 0.087197 0.000450 NO RMS Force 0.011788 0.000300 NO Maximum Displacement 0.619914 0.001800 NO RMS Displacement 0.080295 0.001200 NO Predicted change in Energy=-3.029683D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.567159 -0.271634 0.151707 2 6 0 1.137301 1.107893 0.069068 3 6 0 0.458769 2.318833 0.021694 4 6 0 -1.047034 2.463914 0.066866 5 1 0 3.104425 0.200565 0.115054 6 1 0 0.861331 -0.726756 1.131508 7 6 0 2.530401 1.127099 0.088390 8 6 0 1.159723 3.521528 0.036937 9 6 0 2.575507 3.536916 0.053945 10 6 0 3.259395 2.340394 0.073531 11 1 0 0.642164 4.478720 0.017227 12 1 0 3.092499 4.492252 0.048866 13 1 0 4.344291 2.300496 0.081171 14 16 0 -1.845476 0.851412 -0.354236 15 8 0 -0.850647 -0.451986 0.146203 16 8 0 -1.999263 0.817519 -1.813745 17 1 0 -1.253942 2.811228 1.107578 18 1 0 -1.419003 3.254098 -0.607907 19 1 0 0.915572 -0.906535 -0.697519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494987 0.000000 3 C 2.595991 1.388894 0.000000 4 C 3.177427 2.571015 1.513450 0.000000 5 H 2.581092 2.166780 3.390467 4.728602 0.000000 6 H 1.119680 2.137960 3.266398 3.867260 2.631459 7 C 2.411386 1.393366 2.390886 3.819107 1.090265 8 C 3.840883 2.413953 1.392137 2.447288 3.849255 9 C 4.306747 2.822910 2.442406 3.778135 3.378568 10 C 3.751924 2.454050 2.801188 4.308205 2.145835 11 H 4.752849 3.407393 2.167664 2.629695 4.937095 12 H 5.392822 3.908593 3.414824 4.609795 4.292214 13 H 4.570290 3.421583 3.886020 5.393820 2.438878 14 S 2.708877 3.023562 2.757570 1.847971 5.014514 15 O 1.429241 2.528064 3.067166 2.923583 4.008664 16 O 3.411125 3.669787 3.415362 2.674707 5.490767 17 H 3.705960 3.114145 2.086859 1.116477 5.176488 18 H 4.117359 3.405758 2.190239 1.103663 5.505283 19 H 1.116099 2.166735 3.336006 3.974423 2.583994 6 7 8 9 10 6 H 0.000000 7 C 2.703825 0.000000 8 C 4.397163 2.759474 0.000000 9 C 4.720005 2.410486 1.415970 0.000000 10 C 4.034531 1.415535 2.409365 1.378314 0.000000 11 H 5.327912 3.847580 1.088335 2.150851 3.380164 12 H 5.778259 3.412005 2.162885 1.086266 2.158461 13 H 4.732703 2.160350 3.410916 2.158256 1.085656 14 S 3.467687 4.406837 4.039029 5.188798 5.334768 15 O 1.994290 3.732069 4.454474 5.259124 4.969418 16 O 4.386604 4.922581 4.551470 5.640204 5.790893 17 H 4.122171 4.265711 2.734334 4.037505 4.654154 18 H 4.906393 4.539466 2.671548 4.058835 4.815249 19 H 1.838641 2.713115 4.495195 4.802535 4.078060 11 12 13 14 15 11 H 0.000000 12 H 2.450577 0.000000 13 H 4.295869 2.524246 0.000000 14 S 4.414034 6.148317 6.372019 0.000000 15 O 5.153347 6.324821 5.879436 1.714342 0.000000 16 O 4.871754 6.549734 6.784585 1.467980 2.602375 17 H 2.750384 4.778939 5.714418 2.515490 3.425705 18 H 2.477680 4.724196 5.882154 2.453391 3.824496 19 H 5.439356 5.868817 4.758941 3.291141 2.009480 16 17 18 19 16 O 0.000000 17 H 3.614486 0.000000 18 H 2.779868 1.779402 0.000000 19 H 3.565752 4.667648 4.771702 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 0.422455 1.738998 0.175645 2 6 0 -0.669192 0.725192 0.051192 3 6 0 -0.581894 -0.654832 0.181347 4 6 0 0.688845 -1.409933 0.506271 5 1 0 -2.034258 2.370500 -0.301637 6 1 0 0.214691 2.387326 1.064569 7 6 0 -1.920043 1.292783 -0.182649 8 6 0 -1.727772 -1.443135 0.121465 9 6 0 -2.996823 -0.862891 -0.118946 10 6 0 -3.091072 0.503114 -0.276740 11 1 0 -1.678071 -2.524033 0.238349 12 1 0 -3.869109 -1.507731 -0.176148 13 1 0 -4.040400 0.993668 -0.468530 14 16 0 2.157733 -0.341088 0.167244 15 8 0 1.762937 1.307843 0.420485 16 8 0 2.521816 -0.546748 -1.239921 17 1 0 0.571269 -1.686731 1.581482 18 1 0 0.776583 -2.356662 -0.054155 19 1 0 0.510527 2.356549 -0.749855 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1224233 0.7243179 0.5882942 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 340.5683925448 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999740 0.016323 0.009677 -0.012610 Ang= 2.61 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) = -0.640312595175E-01 A.U. after 19 cycles NFock= 18 Conv=0.31D-08 -V/T= 0.9981 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 -0.007917554 -0.012397286 0.000483565 2 6 0.006235442 -0.011583217 0.000302574 3 6 -0.028674970 0.016503941 0.000555674 4 6 0.024258200 -0.019527140 0.004764696 5 1 -0.000972260 -0.001077247 -0.000007577 6 1 0.000222190 -0.001774629 -0.003020384 7 6 0.020776554 0.011114868 -0.001162053 8 6 0.021498737 0.009411046 -0.003307671 9 6 -0.018547465 0.008775572 -0.000604443 10 6 -0.002175941 -0.020189590 0.000351735 11 1 -0.001535817 -0.000617382 0.000118532 12 1 0.001274248 0.000473655 0.000169117 13 1 0.001277216 0.000944541 0.000073963 14 16 -0.016057192 -0.004781219 -0.000300134 15 8 0.001100317 0.030110487 -0.001205998 16 8 0.006501967 0.002894406 0.007055827 17 1 -0.009497394 -0.006423599 -0.005025701 18 1 -0.000062541 -0.002841872 -0.001066194 19 1 0.002296262 0.000984664 0.001824473 ------------------------------------------------------------------- Cartesian Forces: Max 0.030110487 RMS 0.010188502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018311048 RMS 0.005670978 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.07D-02 DEPred=-3.03D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.46D-01 DXNew= 3.8243D+00 1.9373D+00 Trust test= 1.01D+00 RLast= 6.46D-01 DXMaxT set to 2.27D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01814 0.01818 0.01851 0.02007 0.02013 Eigenvalues --- 0.02112 0.02141 0.02202 0.02280 0.02397 Eigenvalues --- 0.04880 0.05700 0.07077 0.07427 0.07891 Eigenvalues --- 0.08651 0.11559 0.12825 0.13049 0.13585 Eigenvalues --- 0.15999 0.16000 0.16001 0.16084 0.21999 Eigenvalues --- 0.22489 0.22938 0.23408 0.24319 0.25333 Eigenvalues --- 0.30984 0.33644 0.33661 0.33687 0.33704 Eigenvalues --- 0.36067 0.37222 0.37231 0.37370 0.37573 Eigenvalues --- 0.39856 0.40062 0.40447 0.42017 0.42541 Eigenvalues --- 0.47428 0.48445 0.49879 0.67294 0.78677 Eigenvalues --- 1.17497 RFO step: Lambda=-9.50502761D-03 EMin= 1.81436318D-02 Quartic linear search produced a step of 0.12350. Iteration 1 RMS(Cart)= 0.03373693 RMS(Int)= 0.00135168 Iteration 2 RMS(Cart)= 0.00128186 RMS(Int)= 0.00059676 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00059676 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82512 0.00456 -0.00530 0.00581 0.00039 2.82550 R2 2.11589 -0.00186 0.00292 -0.00735 -0.00443 2.11146 R3 2.70087 -0.00036 -0.00324 -0.00748 -0.01062 2.69025 R4 2.10912 -0.00123 0.00287 -0.00574 -0.00287 2.10625 R5 2.62463 0.01546 -0.00958 0.03227 0.02240 2.64703 R6 2.63308 0.01170 0.00460 0.02067 0.02523 2.65831 R7 2.86001 -0.00829 -0.01165 -0.02137 -0.03315 2.82686 R8 2.63076 0.01043 0.00495 0.01775 0.02266 2.65342 R9 3.49216 -0.01261 0.01008 -0.01857 -0.00846 3.48370 R10 2.10983 -0.00492 -0.00138 -0.01250 -0.01388 2.09596 R11 2.08562 -0.00136 -0.00098 -0.00100 -0.00199 2.08363 R12 2.06030 0.00040 -0.00036 0.00046 0.00010 2.06040 R13 2.67497 -0.01064 -0.00338 -0.02117 -0.02452 2.65046 R14 2.67580 -0.01007 -0.00245 -0.02236 -0.02477 2.65102 R15 2.05666 0.00019 -0.00044 -0.00002 -0.00045 2.05620 R16 2.60464 0.01376 0.00205 0.02463 0.02675 2.63139 R17 2.05275 0.00102 -0.00088 0.00293 0.00206 2.05480 R18 2.05159 0.00124 -0.00066 0.00367 0.00301 2.05460 R19 3.23964 -0.01426 0.00537 -0.01979 -0.01414 3.22550 R20 2.77408 -0.00776 -0.03388 0.01325 -0.02063 2.75345 A1 1.89997 0.00214 0.00264 0.01468 0.01737 1.91734 A2 2.08811 -0.00521 -0.00524 -0.00722 -0.01276 2.07535 A3 1.94315 0.00010 0.00042 -0.00814 -0.00756 1.93559 A4 1.78514 0.00191 0.00146 -0.00092 0.00091 1.78604 A5 1.93113 -0.00203 -0.00112 -0.01222 -0.01335 1.91778 A6 1.80797 0.00309 0.00183 0.01280 0.01450 1.82248 A7 2.23968 -0.01041 0.00229 -0.02745 -0.02571 2.21396 A8 1.97496 0.00955 -0.00330 0.02445 0.02155 1.99651 A9 2.06792 0.00085 0.00097 0.00352 0.00455 2.07248 A10 2.17564 -0.00405 -0.00141 -0.01189 -0.01396 2.16168 A11 2.10235 -0.00441 0.00051 -0.00908 -0.00859 2.09376 A12 2.00184 0.00851 0.00089 0.02330 0.02446 2.02630 A13 1.91711 0.01627 0.00788 0.04505 0.05301 1.97012 A14 1.81525 0.00400 0.00790 0.05648 0.06579 1.88105 A15 1.96678 -0.00525 -0.00528 -0.02167 -0.02608 1.94070 A16 1.98644 -0.01048 -0.00641 -0.06843 -0.07725 1.90919 A17 1.91750 -0.00751 -0.00557 -0.02002 -0.02591 1.89158 A18 1.85951 0.00273 0.00193 0.00868 0.00889 1.86840 A19 2.11183 -0.00017 0.00226 -0.00677 -0.00447 2.10736 A20 2.12535 -0.00253 -0.00056 -0.00777 -0.00843 2.11692 A21 2.04600 0.00270 -0.00169 0.01454 0.01290 2.05890 A22 2.10943 -0.00013 -0.00056 -0.00100 -0.00166 2.10776 A23 2.11785 -0.00162 0.00204 -0.01143 -0.00935 2.10851 A24 2.05573 0.00175 -0.00149 0.01256 0.01111 2.06684 A25 2.07927 0.00355 -0.00029 0.00845 0.00817 2.08745 A26 2.07759 -0.00085 -0.00122 0.00292 0.00169 2.07928 A27 2.12632 -0.00270 0.00151 -0.01137 -0.00986 2.11646 A28 2.08139 0.00268 -0.00004 0.00643 0.00640 2.08780 A29 2.07494 -0.00033 -0.00144 0.00514 0.00368 2.07863 A30 2.12684 -0.00236 0.00148 -0.01155 -0.01008 2.11676 A31 1.92428 -0.01447 -0.02105 -0.05192 -0.07221 1.85207 A32 1.86708 -0.00314 0.01776 -0.02270 -0.00378 1.86330 A33 1.91078 0.00221 0.02384 0.01620 0.04049 1.95126 A34 2.07241 0.01831 0.00990 0.04409 0.05402 2.12642 D1 -2.00474 0.00041 0.00270 -0.00775 -0.00483 -2.00957 D2 1.09784 0.00015 0.00116 0.00894 0.01028 1.10813 D3 0.03616 0.00118 0.00336 -0.00191 0.00174 0.03791 D4 3.13875 0.00093 0.00182 0.01478 0.01686 -3.12758 D5 2.14500 0.00144 0.00208 0.00295 0.00518 2.15018 D6 -1.03560 0.00119 0.00053 0.01964 0.02029 -1.01530 D7 0.27133 0.00170 0.00855 0.02219 0.03090 0.30223 D8 2.37093 0.00292 0.01010 0.03619 0.04649 2.41742 D9 -1.90376 0.00250 0.01004 0.02708 0.03743 -1.86633 D10 0.01640 -0.00087 -0.00077 -0.00231 -0.00267 0.01372 D11 3.06527 0.00020 -0.00097 0.03090 0.02983 3.09510 D12 -3.08439 -0.00075 0.00090 -0.02012 -0.01866 -3.10305 D13 -0.03552 0.00032 0.00070 0.01309 0.01385 -0.02167 D14 0.04590 0.00031 0.00176 -0.01226 -0.01074 0.03516 D15 -3.09643 0.00038 0.00058 -0.01495 -0.01468 -3.11110 D16 -3.13051 -0.00022 0.00041 0.00181 0.00226 -3.12824 D17 0.01035 -0.00015 -0.00077 -0.00088 -0.00167 0.00868 D18 -0.31809 -0.00185 -0.01100 -0.01306 -0.02494 -0.34303 D19 1.81418 -0.00345 -0.01065 -0.03766 -0.04695 1.76723 D20 -2.46218 -0.00039 -0.00608 -0.00498 -0.01107 -2.47325 D21 2.91146 -0.00229 -0.01080 -0.04314 -0.05482 2.85664 D22 -1.23946 -0.00389 -0.01045 -0.06774 -0.07682 -1.31628 D23 0.76737 -0.00083 -0.00587 -0.03507 -0.04095 0.72642 D24 0.03858 -0.00027 -0.00020 -0.01736 -0.01763 0.02094 D25 -3.12345 -0.00014 -0.00093 -0.00966 -0.01063 -3.13408 D26 3.09624 0.00013 -0.00050 0.01109 0.01062 3.10686 D27 -0.06578 0.00027 -0.00123 0.01880 0.01762 -0.04816 D28 0.53528 -0.00136 0.01311 0.01109 0.02333 0.55862 D29 -1.54105 0.00585 -0.01685 0.03376 0.01597 -1.52507 D30 -1.49169 -0.01077 0.00173 -0.04764 -0.04386 -1.53555 D31 2.71517 -0.00357 -0.02824 -0.02497 -0.05122 2.66394 D32 2.70818 -0.00198 0.00822 0.00084 0.00804 2.71622 D33 0.63185 0.00523 -0.02174 0.02352 0.00068 0.63253 D34 0.01241 0.00000 0.00037 -0.00720 -0.00691 0.00550 D35 -3.13261 -0.00007 0.00113 -0.00178 -0.00062 -3.13323 D36 -3.12989 0.00007 -0.00078 -0.00980 -0.01074 -3.14064 D37 0.00828 -0.00001 -0.00002 -0.00439 -0.00446 0.00382 D38 -0.01515 -0.00005 -0.00020 0.00866 0.00859 -0.00657 D39 3.12400 0.00010 -0.00049 0.00815 0.00776 3.13176 D40 -3.13702 -0.00014 0.00047 0.00149 0.00198 -3.13505 D41 0.00213 0.00001 0.00018 0.00098 0.00116 0.00328 D42 -0.00990 0.00004 0.00018 0.00310 0.00334 -0.00657 D43 3.13522 0.00011 -0.00059 -0.00251 -0.00312 3.13210 D44 3.13420 -0.00012 0.00047 0.00360 0.00416 3.13836 D45 -0.00386 -0.00005 -0.00029 -0.00201 -0.00230 -0.00616 D46 -0.53883 0.00094 -0.01293 -0.01664 -0.02847 -0.56729 D47 1.51066 -0.01010 0.01334 -0.06522 -0.05287 1.45779 Item Value Threshold Converged? Maximum Force 0.018311 0.000450 NO RMS Force 0.005671 0.000300 NO Maximum Displacement 0.175124 0.001800 NO RMS Displacement 0.033745 0.001200 NO Predicted change in Energy=-5.580793D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559453 -0.264711 0.166529 2 6 0 1.154734 1.104793 0.091064 3 6 0 0.461141 2.320859 0.044037 4 6 0 -1.030227 2.431563 0.080177 5 1 0 3.133897 0.200508 0.121182 6 1 0 0.833383 -0.744595 1.137670 7 6 0 2.561245 1.128034 0.097602 8 6 0 1.170353 3.532645 0.030882 9 6 0 2.573149 3.543246 0.039124 10 6 0 3.269955 2.338019 0.068548 11 1 0 0.645427 4.485296 0.001514 12 1 0 3.095465 4.496730 0.019220 13 1 0 4.356938 2.314167 0.066780 14 16 0 -1.876962 0.860639 -0.382102 15 8 0 -0.857507 -0.401132 0.148956 16 8 0 -2.016364 0.869535 -1.832456 17 1 0 -1.323600 2.718557 1.110585 18 1 0 -1.387102 3.229638 -0.591737 19 1 0 0.909793 -0.897834 -0.681236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495191 0.000000 3 C 2.590336 1.400749 0.000000 4 C 3.131202 2.556265 1.495908 0.000000 5 H 2.616534 2.176173 3.412546 4.724322 0.000000 6 H 1.117336 2.149159 3.275913 3.831359 2.686789 7 C 2.439603 1.406719 2.415810 3.820755 1.090317 8 C 3.848572 2.428648 1.404129 2.461172 3.868695 9 C 4.309494 2.821463 2.440252 3.771186 3.390438 10 C 3.759072 2.448574 2.808973 4.301215 2.142484 11 H 4.753650 3.419827 2.172684 2.651759 4.956432 12 H 5.396700 3.908559 3.416824 4.614105 4.297604 13 H 4.591455 3.423053 3.895869 5.388461 2.442611 14 S 2.739256 3.078096 2.789367 1.843492 5.079152 15 O 1.423620 2.514015 3.026396 2.838789 4.036588 16 O 3.452143 3.716334 3.430102 2.659053 5.548828 17 H 3.651987 3.128225 2.116834 1.109132 5.214285 18 H 4.071181 3.382619 2.155480 1.102612 5.488472 19 H 1.114581 2.160315 3.329759 3.927889 2.607081 6 7 8 9 10 6 H 0.000000 7 C 2.752088 0.000000 8 C 4.430949 2.778703 0.000000 9 C 4.755962 2.415950 1.402860 0.000000 10 C 4.072151 1.402561 2.415963 1.392471 0.000000 11 H 5.355179 3.866627 1.088097 2.145923 3.391672 12 H 5.817167 3.411693 2.153056 1.087355 2.166313 13 H 4.787304 2.152296 3.411788 2.166403 1.087246 14 S 3.497492 4.472058 4.073856 5.213186 5.373685 15 O 1.988625 3.745510 4.427274 5.228726 4.954326 16 O 4.421326 4.974581 4.551852 5.631623 5.806499 17 H 4.080040 4.318323 2.836952 4.124657 4.725610 18 H 4.869901 4.525636 2.649537 4.022428 4.787394 19 H 1.826948 2.727274 4.494903 4.796756 4.074713 11 12 13 14 15 11 H 0.000000 12 H 2.450128 0.000000 13 H 4.300392 2.521340 0.000000 14 S 4.432579 6.173107 6.416834 0.000000 15 O 5.114463 6.295384 5.879629 1.706862 0.000000 16 O 4.849980 6.535751 6.805369 1.457065 2.623650 17 H 2.868532 4.886830 5.789781 2.446668 3.297640 18 H 2.461666 4.698105 5.853694 2.428182 3.743206 19 H 5.432691 5.862518 4.770670 3.308733 2.014765 16 17 18 19 16 O 0.000000 17 H 3.544051 0.000000 18 H 2.739606 1.778521 0.000000 19 H 3.607118 4.612694 4.724380 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 0.402181 1.748626 0.173631 2 6 0 -0.695334 0.739299 0.062656 3 6 0 -0.578606 -0.648540 0.212238 4 6 0 0.704764 -1.347185 0.532553 5 1 0 -2.091608 2.362366 -0.326961 6 1 0 0.215502 2.417560 1.048914 7 6 0 -1.965325 1.287746 -0.192658 8 6 0 -1.721010 -1.461028 0.132515 9 6 0 -2.982612 -0.902418 -0.121120 10 6 0 -3.104179 0.474664 -0.287980 11 1 0 -1.647165 -2.539844 0.253580 12 1 0 -3.848114 -1.557375 -0.186540 13 1 0 -4.067075 0.935520 -0.494254 14 16 0 2.191340 -0.325493 0.152156 15 8 0 1.730728 1.297063 0.413931 16 8 0 2.526195 -0.574405 -1.243893 17 1 0 0.694896 -1.594665 1.613677 18 1 0 0.787842 -2.299787 -0.016445 19 1 0 0.479620 2.355873 -0.757789 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1268808 0.7176434 0.5851410 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 340.4137413872 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.005622 -0.000757 -0.004491 Ang= 0.83 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) = -0.715815915799E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9979 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 -0.003808849 -0.007357119 -0.001291331 2 6 0.006493392 0.001289238 0.000448102 3 6 -0.009217740 0.004050152 0.001694212 4 6 0.009875642 -0.015100624 0.002075092 5 1 -0.001649834 -0.000840040 0.000157234 6 1 0.000307461 -0.000786153 -0.001726811 7 6 0.005541613 0.006661524 -0.001174954 8 6 0.010722738 0.001383039 -0.002081420 9 6 -0.008338514 0.002274663 -0.000327128 10 6 -0.002300884 -0.008198896 0.000019506 11 1 -0.001608792 -0.000602544 0.000167609 12 1 0.001552227 -0.000155069 0.000123737 13 1 0.000535386 0.001442329 0.000181904 14 16 -0.003869384 -0.005556334 0.006494371 15 8 -0.005049330 0.021576010 -0.001170602 16 8 0.004492390 0.000800578 -0.001488384 17 1 -0.003742578 -0.001833078 -0.001634529 18 1 -0.001455539 0.000627762 -0.001306314 19 1 0.001520597 0.000324560 0.000839705 ------------------------------------------------------------------- Cartesian Forces: Max 0.021576010 RMS 0.005196583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014202251 RMS 0.002934825 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -7.55D-03 DEPred=-5.58D-03 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 3.8243D+00 7.6298D-01 Trust test= 1.35D+00 RLast= 2.54D-01 DXMaxT set to 2.27D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01767 0.01817 0.01849 0.02009 0.02015 Eigenvalues --- 0.02115 0.02144 0.02198 0.02281 0.02411 Eigenvalues --- 0.04736 0.05553 0.06863 0.07583 0.08125 Eigenvalues --- 0.08403 0.11363 0.12356 0.12790 0.13183 Eigenvalues --- 0.15694 0.16000 0.16001 0.16004 0.20750 Eigenvalues --- 0.22000 0.22505 0.22871 0.23341 0.24432 Eigenvalues --- 0.27015 0.33646 0.33661 0.33687 0.33698 Eigenvalues --- 0.36008 0.37107 0.37230 0.37380 0.37666 Eigenvalues --- 0.39880 0.39936 0.40922 0.42322 0.44752 Eigenvalues --- 0.47029 0.48477 0.50159 0.66390 0.76132 Eigenvalues --- 1.17411 RFO step: Lambda=-2.05724762D-03 EMin= 1.76693793D-02 Quartic linear search produced a step of 0.78026. Iteration 1 RMS(Cart)= 0.03442768 RMS(Int)= 0.00133978 Iteration 2 RMS(Cart)= 0.00123962 RMS(Int)= 0.00083925 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00083925 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82550 0.00302 0.00030 0.00922 0.00935 2.83485 R2 2.11146 -0.00109 -0.00346 -0.00266 -0.00611 2.10535 R3 2.69025 0.00130 -0.00829 0.00534 -0.00292 2.68733 R4 2.10625 -0.00035 -0.00224 -0.00008 -0.00232 2.10393 R5 2.64703 0.00049 0.01748 -0.01406 0.00328 2.65031 R6 2.65831 0.00053 0.01969 -0.01552 0.00417 2.66248 R7 2.82686 -0.00257 -0.02587 0.00419 -0.02171 2.80515 R8 2.65342 0.00242 0.01768 -0.00477 0.01295 2.66637 R9 3.48370 -0.00836 -0.00660 -0.01923 -0.02583 3.45786 R10 2.09596 -0.00100 -0.01083 0.00393 -0.00690 2.08906 R11 2.08363 0.00172 -0.00155 0.01102 0.00947 2.09310 R12 2.06040 -0.00015 0.00008 -0.00144 -0.00136 2.05904 R13 2.65046 -0.00544 -0.01913 -0.00697 -0.02614 2.62432 R14 2.65102 -0.00517 -0.01933 -0.00674 -0.02608 2.62494 R15 2.05620 0.00024 -0.00035 0.00104 0.00069 2.05689 R16 2.63139 0.00292 0.02087 -0.00726 0.01357 2.64496 R17 2.05480 0.00061 0.00161 0.00144 0.00304 2.05785 R18 2.05460 0.00050 0.00234 0.00043 0.00277 2.05737 R19 3.22550 -0.01420 -0.01103 -0.02269 -0.03342 3.19208 R20 2.75345 0.00106 -0.01609 0.03323 0.01714 2.77059 A1 1.91734 0.00070 0.01355 -0.00080 0.01270 1.93004 A2 2.07535 -0.00269 -0.00996 -0.00618 -0.01611 2.05924 A3 1.93559 0.00017 -0.00590 -0.00086 -0.00655 1.92904 A4 1.78604 0.00124 0.00071 0.00287 0.00411 1.79015 A5 1.91778 -0.00111 -0.01042 -0.00607 -0.01648 1.90131 A6 1.82248 0.00173 0.01132 0.01112 0.02199 1.84446 A7 2.21396 -0.00624 -0.02006 -0.01196 -0.03245 2.18151 A8 1.99651 0.00470 0.01681 0.00725 0.02399 2.02050 A9 2.07248 0.00153 0.00355 0.00508 0.00868 2.08116 A10 2.16168 -0.00143 -0.01090 0.00261 -0.00891 2.15277 A11 2.09376 -0.00233 -0.00670 -0.00643 -0.01342 2.08034 A12 2.02630 0.00379 0.01909 0.00510 0.02374 2.05004 A13 1.97012 0.00834 0.04136 0.01051 0.05250 2.02262 A14 1.88105 0.00169 0.05134 0.00352 0.05615 1.93720 A15 1.94070 -0.00245 -0.02035 -0.00168 -0.02095 1.91975 A16 1.90919 -0.00481 -0.06028 0.00155 -0.06217 1.84702 A17 1.89158 -0.00386 -0.02022 -0.00658 -0.02732 1.86426 A18 1.86840 0.00068 0.00693 -0.00816 -0.00362 1.86478 A19 2.10736 -0.00157 -0.00349 -0.01696 -0.02045 2.08691 A20 2.11692 -0.00066 -0.00658 0.00261 -0.00399 2.11293 A21 2.05890 0.00223 0.01006 0.01438 0.02444 2.08334 A22 2.10776 0.00040 -0.00130 0.00455 0.00328 2.11105 A23 2.10851 -0.00194 -0.00729 -0.01503 -0.02237 2.08614 A24 2.06684 0.00155 0.00867 0.01055 0.01916 2.08600 A25 2.08745 0.00070 0.00638 -0.00256 0.00379 2.09124 A26 2.07928 0.00113 0.00132 0.01415 0.01548 2.09476 A27 2.11646 -0.00183 -0.00770 -0.01159 -0.01927 2.09719 A28 2.08780 0.00037 0.00500 -0.00311 0.00182 2.08961 A29 2.07863 0.00131 0.00287 0.01419 0.01710 2.09572 A30 2.11676 -0.00167 -0.00787 -0.01108 -0.01892 2.09784 A31 1.85207 -0.00755 -0.05634 -0.01404 -0.06999 1.78209 A32 1.86330 -0.00161 -0.00295 -0.01494 -0.01771 1.84559 A33 1.95126 0.00015 0.03159 -0.00708 0.02234 1.97360 A34 2.12642 0.00982 0.04215 0.01253 0.05471 2.18114 D1 -2.00957 0.00012 -0.00377 -0.01101 -0.01435 -2.02392 D2 1.10813 0.00018 0.00802 0.00804 0.01628 1.12441 D3 0.03791 0.00048 0.00136 -0.01210 -0.00990 0.02801 D4 -3.12758 0.00055 0.01315 0.00696 0.02073 -3.10685 D5 2.15018 0.00093 0.00404 -0.00228 0.00222 2.15240 D6 -1.01530 0.00099 0.01583 0.01677 0.03285 -0.98245 D7 0.30223 0.00149 0.02411 0.02582 0.05018 0.35241 D8 2.41742 0.00177 0.03627 0.02338 0.06011 2.47753 D9 -1.86633 0.00165 0.02921 0.02184 0.05165 -1.81468 D10 0.01372 -0.00033 -0.00209 -0.00222 -0.00348 0.01025 D11 3.09510 0.00040 0.02328 0.02448 0.04726 -3.14082 D12 -3.10305 -0.00043 -0.01456 -0.02202 -0.03525 -3.13830 D13 -0.02167 0.00031 0.01081 0.00467 0.01549 -0.00618 D14 0.03516 -0.00013 -0.00838 -0.02219 -0.03120 0.00396 D15 -3.11110 -0.00004 -0.01145 -0.01395 -0.02623 -3.13733 D16 -3.12824 -0.00019 0.00177 -0.00506 -0.00307 -3.13131 D17 0.00868 -0.00011 -0.00130 0.00318 0.00190 0.01058 D18 -0.34303 -0.00089 -0.01946 0.00224 -0.01833 -0.36136 D19 1.76723 -0.00054 -0.03663 0.01317 -0.02154 1.74569 D20 -2.47325 -0.00007 -0.00864 0.00447 -0.00428 -2.47753 D21 2.85664 -0.00141 -0.04277 -0.02316 -0.06709 2.78955 D22 -1.31628 -0.00106 -0.05994 -0.01222 -0.07030 -1.38658 D23 0.72642 -0.00059 -0.03195 -0.02092 -0.05304 0.67338 D24 0.02094 -0.00030 -0.01376 -0.00903 -0.02287 -0.00193 D25 -3.13408 -0.00013 -0.00830 -0.00291 -0.01130 3.13781 D26 3.10686 0.00022 0.00829 0.01561 0.02389 3.13075 D27 -0.04816 0.00040 0.01375 0.02173 0.03546 -0.01270 D28 0.55862 -0.00054 0.01821 0.00413 0.02176 0.58038 D29 -1.52507 0.00393 0.01246 0.02696 0.03740 -1.48768 D30 -1.53555 -0.00478 -0.03422 -0.00822 -0.03900 -1.57455 D31 2.66394 -0.00031 -0.03997 0.01461 -0.02337 2.64058 D32 2.71622 -0.00082 0.00627 0.00433 0.00977 2.72599 D33 0.63253 0.00365 0.00053 0.02716 0.02541 0.65794 D34 0.00550 -0.00008 -0.00539 -0.00663 -0.01222 -0.00672 D35 -3.13323 -0.00013 -0.00048 -0.01104 -0.01150 3.13846 D36 -3.14064 0.00000 -0.00838 0.00131 -0.00738 3.13517 D37 0.00382 -0.00006 -0.00348 -0.00310 -0.00666 -0.00284 D38 -0.00657 0.00007 0.00670 0.00544 0.01242 0.00585 D39 3.13176 0.00018 0.00606 0.00789 0.01420 -3.13723 D40 -3.13505 -0.00008 0.00154 -0.00034 0.00116 -3.13389 D41 0.00328 0.00004 0.00090 0.00210 0.00294 0.00622 D42 -0.00657 0.00009 0.00260 0.00231 0.00504 -0.00153 D43 3.13210 0.00016 -0.00243 0.00686 0.00437 3.13647 D44 3.13836 -0.00003 0.00325 -0.00024 0.00319 3.14155 D45 -0.00616 0.00004 -0.00179 0.00431 0.00253 -0.00363 D46 -0.56729 0.00008 -0.02221 -0.01981 -0.04143 -0.60872 D47 1.45779 -0.00620 -0.04125 -0.04955 -0.09175 1.36603 Item Value Threshold Converged? Maximum Force 0.014202 0.000450 NO RMS Force 0.002935 0.000300 NO Maximum Displacement 0.150915 0.001800 NO RMS Displacement 0.034423 0.001200 NO Predicted change in Energy=-2.983949D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.550221 -0.255386 0.180835 2 6 0 1.175234 1.107134 0.123270 3 6 0 0.465849 2.316221 0.080351 4 6 0 -1.016423 2.393699 0.099598 5 1 0 3.140170 0.198004 0.127947 6 1 0 0.808149 -0.764518 1.137642 7 6 0 2.583769 1.134536 0.104543 8 6 0 1.180257 3.531806 0.027024 9 6 0 2.569236 3.544447 0.018921 10 6 0 3.276478 2.337227 0.057025 11 1 0 0.635143 4.473203 -0.010026 12 1 0 3.105258 4.491620 -0.018397 13 1 0 4.365135 2.339772 0.046107 14 16 0 -1.902483 0.873277 -0.401862 15 8 0 -0.869154 -0.339965 0.158134 16 8 0 -1.987107 0.926231 -1.864595 17 1 0 -1.387093 2.638696 1.111857 18 1 0 -1.362134 3.202711 -0.573315 19 1 0 0.902666 -0.882757 -0.668720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500138 0.000000 3 C 2.574952 1.402484 0.000000 4 C 3.078737 2.541490 1.484421 0.000000 5 H 2.629866 2.165066 3.411906 4.700973 0.000000 6 H 1.114101 2.160274 3.275055 3.792220 2.717399 7 C 2.464351 1.408926 2.425397 3.814040 1.089597 8 C 3.842321 2.426587 1.410982 2.475067 3.868550 9 C 4.305969 2.809738 2.436504 3.766654 3.396547 10 C 3.764233 2.435723 2.810805 4.293484 2.144734 11 H 4.733201 3.411728 2.165502 2.657823 4.956966 12 H 5.394624 3.898693 3.421782 4.626386 4.296250 13 H 4.615903 3.420645 3.899507 5.382094 2.468685 14 S 2.762096 3.130942 2.814892 1.829822 5.115178 15 O 1.422074 2.504962 2.973821 2.738254 4.045368 16 O 3.466704 3.739617 3.425183 2.636995 5.548829 17 H 3.604954 3.144600 2.145085 1.105481 5.236522 18 H 4.022969 3.363765 2.134166 1.107623 5.458092 19 H 1.113354 2.158983 3.314420 3.874065 2.609435 6 7 8 9 10 6 H 0.000000 7 C 2.797593 0.000000 8 C 4.453127 2.778986 0.000000 9 C 4.787499 2.411475 1.389061 0.000000 10 C 4.108675 1.388729 2.412896 1.399651 0.000000 11 H 5.364773 3.867423 1.088462 2.145726 3.397579 12 H 5.851506 3.399570 2.151496 1.088966 2.162501 13 H 4.845639 2.151574 3.400699 2.162691 1.088714 14 S 3.521359 4.522297 4.093288 5.225752 5.401423 15 O 1.988222 3.754958 4.382681 5.189467 4.935975 16 O 4.436836 4.981346 4.516574 5.582378 5.778310 17 H 4.049891 4.364049 2.926737 4.203265 4.790871 18 H 4.834916 4.506328 2.632957 3.990389 4.760580 19 H 1.812693 2.737429 4.477666 4.780214 4.065709 11 12 13 14 15 11 H 0.000000 12 H 2.470198 0.000000 13 H 4.297384 2.494373 0.000000 14 S 4.421826 6.190066 6.452466 0.000000 15 O 5.045570 6.258700 5.881438 1.689178 0.000000 16 O 4.785042 6.484799 6.782319 1.466135 2.635243 17 H 2.951859 4.989190 5.857755 2.381948 3.170217 18 H 2.433220 4.682607 5.824942 2.397423 3.650836 19 H 5.402939 5.844507 4.783760 3.320200 2.029200 16 17 18 19 16 O 0.000000 17 H 3.485946 0.000000 18 H 2.690791 1.777228 0.000000 19 H 3.612941 4.562245 4.672202 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 0.389014 1.754057 0.169144 2 6 0 -0.723340 0.751227 0.083028 3 6 0 -0.573803 -0.632551 0.255530 4 6 0 0.725915 -1.280872 0.561988 5 1 0 -2.120339 2.348525 -0.346558 6 1 0 0.224086 2.449528 1.023743 7 6 0 -1.999730 1.275318 -0.201984 8 6 0 -1.707054 -1.466103 0.146888 9 6 0 -2.961361 -0.934782 -0.124961 10 6 0 -3.109023 0.445798 -0.301648 11 1 0 -1.596582 -2.541187 0.276263 12 1 0 -3.826427 -1.591779 -0.201534 13 1 0 -4.088434 0.868309 -0.519674 14 16 0 2.220534 -0.313274 0.139949 15 8 0 1.704707 1.272062 0.411893 16 8 0 2.491097 -0.595212 -1.273154 17 1 0 0.809669 -1.510106 1.640193 18 1 0 0.805062 -2.244629 0.021862 19 1 0 0.454293 2.346374 -0.771311 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1365788 0.7150241 0.5868178 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 340.7861694292 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.005184 -0.001802 -0.003682 Ang= 0.76 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) = -0.746133999419E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-08 -V/T= 0.9978 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 0.000098413 -0.001546808 -0.002541727 2 6 -0.000986081 0.002054524 -0.000508143 3 6 0.000775966 -0.002365174 0.000119183 4 6 -0.002561364 -0.004949544 0.000595752 5 1 0.000124810 -0.000557024 0.000029700 6 1 -0.000365221 -0.000161063 -0.000139175 7 6 -0.000583484 -0.002443209 0.000283554 8 6 -0.002080944 0.000316069 0.000066963 9 6 0.001395115 0.001867880 -0.000007149 10 6 0.002792116 0.000779334 -0.000119561 11 1 -0.000473685 0.000370770 0.000016215 12 1 0.000384426 -0.000003439 -0.000118936 13 1 0.000112951 0.000336226 -0.000000353 14 16 0.005406232 -0.006034354 -0.005484131 15 8 -0.006398400 0.009370481 0.000731644 16 8 0.002530373 -0.001323127 0.005738380 17 1 0.001238853 0.001816214 0.001764038 18 1 -0.001111477 0.002207012 -0.000286064 19 1 -0.000298599 0.000265231 -0.000140191 ------------------------------------------------------------------- Cartesian Forces: Max 0.009370481 RMS 0.002506705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010190931 RMS 0.001461913 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -3.03D-03 DEPred=-2.98D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-01 DXNew= 3.8243D+00 8.4149D-01 Trust test= 1.02D+00 RLast= 2.80D-01 DXMaxT set to 2.27D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01772 0.01816 0.01848 0.02013 0.02019 Eigenvalues --- 0.02124 0.02152 0.02195 0.02289 0.02394 Eigenvalues --- 0.04378 0.05361 0.06740 0.07799 0.08151 Eigenvalues --- 0.08643 0.12016 0.12631 0.12723 0.13177 Eigenvalues --- 0.15528 0.16001 0.16002 0.16005 0.21474 Eigenvalues --- 0.21999 0.22367 0.22747 0.23381 0.24461 Eigenvalues --- 0.26535 0.33647 0.33668 0.33688 0.33704 Eigenvalues --- 0.35855 0.37066 0.37230 0.37556 0.37715 Eigenvalues --- 0.39728 0.39893 0.41006 0.42379 0.44607 Eigenvalues --- 0.46902 0.48511 0.50550 0.66031 0.75670 Eigenvalues --- 1.17361 RFO step: Lambda=-6.47179142D-04 EMin= 1.77174181D-02 Quartic linear search produced a step of 0.05257. Iteration 1 RMS(Cart)= 0.00977402 RMS(Int)= 0.00010607 Iteration 2 RMS(Cart)= 0.00010047 RMS(Int)= 0.00005248 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83485 0.00031 0.00049 0.00558 0.00608 2.84093 R2 2.10535 -0.00013 -0.00032 -0.00068 -0.00100 2.10434 R3 2.68733 -0.00020 -0.00015 0.00093 0.00077 2.68810 R4 2.10393 -0.00014 -0.00012 -0.00045 -0.00057 2.10336 R5 2.65031 -0.00148 0.00017 0.00409 0.00428 2.65459 R6 2.66248 0.00133 0.00022 0.00422 0.00444 2.66692 R7 2.80515 0.00099 -0.00114 0.00538 0.00424 2.80939 R8 2.66637 0.00100 0.00068 0.00373 0.00441 2.67078 R9 3.45786 -0.00103 -0.00136 -0.00206 -0.00344 3.45442 R10 2.08906 0.00160 -0.00036 0.00419 0.00383 2.09289 R11 2.09310 0.00213 0.00050 0.00716 0.00766 2.10076 R12 2.05904 0.00054 -0.00007 0.00153 0.00146 2.06050 R13 2.62432 0.00324 -0.00137 0.00437 0.00299 2.62731 R14 2.62494 0.00289 -0.00137 0.00338 0.00201 2.62696 R15 2.05689 0.00056 0.00004 0.00158 0.00161 2.05851 R16 2.64496 0.00193 0.00071 0.00695 0.00766 2.65262 R17 2.05785 0.00019 0.00016 0.00075 0.00091 2.05875 R18 2.05737 0.00011 0.00015 0.00056 0.00070 2.05807 R19 3.19208 -0.01019 -0.00176 -0.01078 -0.01254 3.17954 R20 2.77059 -0.00592 0.00090 -0.00909 -0.00819 2.76241 A1 1.93004 -0.00007 0.00067 0.00230 0.00295 1.93299 A2 2.05924 -0.00019 -0.00085 -0.00431 -0.00521 2.05403 A3 1.92904 0.00049 -0.00034 0.00308 0.00277 1.93181 A4 1.79015 -0.00008 0.00022 -0.00430 -0.00400 1.78615 A5 1.90131 0.00008 -0.00087 0.00091 0.00003 1.90134 A6 1.84446 -0.00026 0.00116 0.00214 0.00325 1.84771 A7 2.18151 -0.00136 -0.00171 -0.00605 -0.00779 2.17372 A8 2.02050 0.00042 0.00126 0.00330 0.00457 2.02507 A9 2.08116 0.00094 0.00046 0.00275 0.00321 2.08437 A10 2.15277 0.00005 -0.00047 0.00252 0.00198 2.15475 A11 2.08034 0.00038 -0.00071 -0.00149 -0.00221 2.07812 A12 2.05004 -0.00043 0.00125 -0.00097 0.00027 2.05031 A13 2.02262 -0.00121 0.00276 -0.00371 -0.00096 2.02167 A14 1.93720 -0.00053 0.00295 -0.00280 0.00011 1.93730 A15 1.91975 -0.00028 -0.00110 -0.00356 -0.00458 1.91517 A16 1.84702 0.00196 -0.00327 0.01388 0.01052 1.85753 A17 1.86426 0.00082 -0.00144 0.00426 0.00281 1.86707 A18 1.86478 -0.00064 -0.00019 -0.00790 -0.00817 1.85661 A19 2.08691 0.00000 -0.00108 -0.00191 -0.00298 2.08393 A20 2.11293 -0.00036 -0.00021 -0.00161 -0.00182 2.11111 A21 2.08334 0.00036 0.00129 0.00352 0.00481 2.08815 A22 2.11105 0.00002 0.00017 0.00034 0.00051 2.11156 A23 2.08614 -0.00024 -0.00118 -0.00318 -0.00436 2.08178 A24 2.08600 0.00022 0.00101 0.00284 0.00385 2.08985 A25 2.09124 -0.00035 0.00020 0.00068 0.00088 2.09212 A26 2.09476 0.00052 0.00081 0.00295 0.00376 2.09852 A27 2.09719 -0.00017 -0.00101 -0.00363 -0.00465 2.09254 A28 2.08961 -0.00062 0.00010 -0.00065 -0.00055 2.08906 A29 2.09572 0.00066 0.00090 0.00379 0.00469 2.10041 A30 2.09784 -0.00003 -0.00099 -0.00314 -0.00413 2.09371 A31 1.78209 0.00086 -0.00368 -0.00513 -0.00892 1.77316 A32 1.84559 0.00059 -0.00093 -0.00203 -0.00294 1.84265 A33 1.97360 -0.00123 0.00117 0.00020 0.00122 1.97482 A34 2.18114 0.00105 0.00288 0.00136 0.00399 2.18513 D1 -2.02392 0.00042 -0.00075 -0.00157 -0.00225 -2.02617 D2 1.12441 0.00038 0.00086 -0.00111 -0.00020 1.12420 D3 0.02801 0.00011 -0.00052 -0.00849 -0.00888 0.01913 D4 -3.10685 0.00008 0.00109 -0.00803 -0.00683 -3.11368 D5 2.15240 0.00004 0.00012 -0.00625 -0.00608 2.14632 D6 -0.98245 0.00001 0.00173 -0.00579 -0.00403 -0.98649 D7 0.35241 0.00128 0.00264 0.03128 0.03396 0.38637 D8 2.47753 0.00101 0.00316 0.02839 0.03163 2.50916 D9 -1.81468 0.00096 0.00272 0.02843 0.03123 -1.78345 D10 0.01025 0.00005 -0.00018 -0.00484 -0.00494 0.00530 D11 -3.14082 0.00022 0.00248 0.00381 0.00628 -3.13454 D12 -3.13830 0.00008 -0.00185 -0.00531 -0.00706 3.13783 D13 -0.00618 0.00025 0.00081 0.00334 0.00417 -0.00201 D14 0.00396 -0.00006 -0.00164 -0.00146 -0.00313 0.00083 D15 -3.13733 -0.00018 -0.00138 -0.00353 -0.00496 3.14089 D16 -3.13131 -0.00008 -0.00016 -0.00099 -0.00115 -3.13246 D17 0.01058 -0.00020 0.00010 -0.00306 -0.00298 0.00760 D18 -0.36136 0.00004 -0.00096 -0.00079 -0.00178 -0.36314 D19 1.74569 0.00134 -0.00113 0.01276 0.01164 1.75733 D20 -2.47753 0.00004 -0.00022 -0.00096 -0.00121 -2.47874 D21 2.78955 -0.00013 -0.00353 -0.00930 -0.01283 2.77673 D22 -1.38658 0.00116 -0.00370 0.00426 0.00060 -1.38598 D23 0.67338 -0.00013 -0.00279 -0.00946 -0.01226 0.66113 D24 -0.00193 -0.00015 -0.00120 -0.00176 -0.00296 -0.00489 D25 3.13781 -0.00011 -0.00059 -0.00278 -0.00336 3.13445 D26 3.13075 0.00002 0.00126 0.00641 0.00760 3.13835 D27 -0.01270 0.00005 0.00186 0.00538 0.00720 -0.00550 D28 0.58038 0.00108 0.00114 0.01565 0.01668 0.59706 D29 -1.48768 0.00184 0.00197 0.01848 0.02033 -1.46735 D30 -1.57455 0.00106 -0.00205 0.01104 0.00903 -1.56552 D31 2.64058 0.00182 -0.00123 0.01387 0.01268 2.65325 D32 2.72599 0.00054 0.00051 0.01182 0.01226 2.73825 D33 0.65794 0.00130 0.00134 0.01465 0.01590 0.67384 D34 -0.00672 0.00004 -0.00064 0.00111 0.00046 -0.00626 D35 3.13846 0.00009 -0.00060 0.00148 0.00088 3.13933 D36 3.13517 -0.00008 -0.00039 -0.00096 -0.00138 3.13379 D37 -0.00284 -0.00004 -0.00035 -0.00060 -0.00096 -0.00380 D38 0.00585 -0.00003 0.00065 -0.00022 0.00043 0.00629 D39 -3.13723 -0.00003 0.00075 -0.00231 -0.00156 -3.13879 D40 -3.13389 -0.00006 0.00006 0.00081 0.00085 -3.13304 D41 0.00622 -0.00006 0.00015 -0.00128 -0.00115 0.00507 D42 -0.00153 0.00008 0.00026 0.00056 0.00084 -0.00069 D43 3.13647 0.00004 0.00023 0.00021 0.00044 3.13691 D44 3.14155 0.00008 0.00017 0.00265 0.00282 -3.13882 D45 -0.00363 0.00004 0.00013 0.00230 0.00242 -0.00121 D46 -0.60872 -0.00194 -0.00218 -0.03403 -0.03622 -0.64494 D47 1.36603 -0.00128 -0.00482 -0.03916 -0.04406 1.32197 Item Value Threshold Converged? Maximum Force 0.010191 0.000450 NO RMS Force 0.001462 0.000300 NO Maximum Displacement 0.064202 0.001800 NO RMS Displacement 0.009768 0.001200 NO Predicted change in Energy=-3.358627D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.545785 -0.257469 0.182106 2 6 0 1.178325 1.105246 0.127468 3 6 0 0.463858 2.314110 0.088655 4 6 0 -1.020816 2.389570 0.103715 5 1 0 3.143172 0.193765 0.126111 6 1 0 0.802295 -0.773620 1.134907 7 6 0 2.589149 1.132648 0.104638 8 6 0 1.178082 3.532264 0.029968 9 6 0 2.568064 3.546904 0.016238 10 6 0 3.280322 2.337897 0.053425 11 1 0 0.627407 4.471409 -0.007038 12 1 0 3.106342 4.493117 -0.026549 13 1 0 4.369260 2.347470 0.038317 14 16 0 -1.900779 0.872209 -0.410931 15 8 0 -0.874924 -0.327603 0.171320 16 8 0 -1.953133 0.924851 -1.870848 17 1 0 -1.395193 2.640951 1.115259 18 1 0 -1.361931 3.206468 -0.568702 19 1 0 0.887885 -0.884230 -0.671721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503358 0.000000 3 C 2.574580 1.404750 0.000000 4 C 3.076882 2.546817 1.486666 0.000000 5 H 2.636885 2.165968 3.417014 4.707531 0.000000 6 H 1.113571 2.164826 3.277691 3.793793 2.726391 7 C 2.472603 1.411274 2.431660 3.822525 1.090368 8 C 3.845130 2.428976 1.413315 2.479181 3.875099 9 C 4.311657 2.811662 2.439818 3.771887 3.403875 10 C 3.772291 2.437889 2.816786 4.301743 2.149743 11 H 4.733363 3.413599 2.165605 2.657622 4.964377 12 H 5.400746 3.901108 3.426962 4.634146 4.302219 13 H 4.628752 3.425367 3.905870 5.390637 2.479808 14 S 2.759265 3.134495 2.814280 1.827999 5.117630 15 O 1.422480 2.504159 2.962738 2.721927 4.052032 16 O 3.443413 3.719118 3.407570 2.629357 5.522196 17 H 3.610957 3.155490 2.148676 1.107507 5.250132 18 H 4.025165 3.369375 2.135866 1.111677 5.463981 19 H 1.113050 2.163579 3.314717 3.868102 2.623914 6 7 8 9 10 6 H 0.000000 7 C 2.808587 0.000000 8 C 4.461249 2.784752 0.000000 9 C 4.799614 2.415966 1.390127 0.000000 10 C 4.122107 1.390312 2.417949 1.403707 0.000000 11 H 5.370750 3.874045 1.089314 2.149745 3.404922 12 H 5.864822 3.402565 2.155138 1.089446 2.163709 13 H 4.864870 2.156151 3.404031 2.164125 1.089085 14 S 3.522070 4.526930 4.092636 5.225612 5.404413 15 O 1.985068 3.759865 4.374173 5.185560 4.938103 16 O 4.417211 4.957625 4.496244 5.556750 5.752267 17 H 4.060620 4.378506 2.931559 4.211414 4.804142 18 H 4.840171 4.512776 2.629870 3.987846 4.763609 19 H 1.812033 2.750424 4.481295 4.788658 4.078198 11 12 13 14 15 11 H 0.000000 12 H 2.479108 0.000000 13 H 4.302864 2.490576 0.000000 14 S 4.416909 6.191121 6.456904 0.000000 15 O 5.031831 6.255316 5.888563 1.682541 0.000000 16 O 4.765610 6.460050 6.755843 1.461803 2.627094 17 H 2.949752 4.999806 5.871529 2.390256 3.158167 18 H 2.423428 4.681331 5.826912 2.400835 3.643414 19 H 5.403010 5.852663 4.802917 3.306015 2.031759 16 17 18 19 16 O 0.000000 17 H 3.489002 0.000000 18 H 2.692745 1.776694 0.000000 19 H 3.575201 4.564279 4.669699 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 0.397664 1.753248 0.171776 2 6 0 -0.722967 0.754678 0.087361 3 6 0 -0.570644 -0.630493 0.264629 4 6 0 0.732156 -1.279781 0.566806 5 1 0 -2.116636 2.354643 -0.347629 6 1 0 0.238435 2.454056 1.022396 7 6 0 -2.000401 1.280364 -0.201624 8 6 0 -1.704833 -1.466085 0.151218 9 6 0 -2.959612 -0.935723 -0.125727 10 6 0 -3.109649 0.448487 -0.304176 11 1 0 -1.589429 -2.541419 0.281387 12 1 0 -3.826166 -1.590870 -0.207938 13 1 0 -4.091247 0.865110 -0.525526 14 16 0 2.222764 -0.315773 0.130509 15 8 0 1.706488 1.257933 0.426909 16 8 0 2.463264 -0.584472 -1.286117 17 1 0 0.816866 -1.516579 1.645381 18 1 0 0.802752 -2.248851 0.026672 19 1 0 0.472889 2.340409 -0.770808 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1334206 0.7159524 0.5883657 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 340.8246732579 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001216 -0.000925 0.000418 Ang= -0.18 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) = -0.751300808273E-01 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 0.9978 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 0.001062295 0.000315453 -0.002376046 2 6 -0.001678794 0.002460792 -0.000405894 3 6 0.002442778 -0.002939635 -0.000613545 4 6 -0.001328357 -0.001743649 0.000815208 5 1 0.000046035 0.000228207 0.000028417 6 1 0.000018989 0.000000015 -0.000025445 7 6 -0.002187952 -0.000725932 0.000201638 8 6 -0.001579086 -0.001230993 0.000385346 9 6 0.001372660 -0.001166739 0.000041134 10 6 -0.000259730 0.001797040 -0.000066462 11 1 0.000225970 0.000062135 0.000053700 12 1 -0.000167491 -0.000265383 -0.000038095 13 1 -0.000411663 -0.000053266 0.000013423 14 16 0.005266627 -0.004314420 -0.001900972 15 8 -0.005241837 0.006927482 0.001286739 16 8 0.001738119 -0.001370222 0.001383626 17 1 0.001596947 0.000827080 0.000722083 18 1 -0.000634142 0.000570909 0.000626960 19 1 -0.000281369 0.000621127 -0.000131813 ------------------------------------------------------------------- Cartesian Forces: Max 0.006927482 RMS 0.001835677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008028836 RMS 0.001141116 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 10 DE= -5.17D-04 DEPred=-3.36D-04 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 9.91D-02 DXNew= 3.8243D+00 2.9725D-01 Trust test= 1.54D+00 RLast= 9.91D-02 DXMaxT set to 2.27D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01214 0.01816 0.01858 0.01976 0.02016 Eigenvalues --- 0.02029 0.02127 0.02155 0.02211 0.02290 Eigenvalues --- 0.03202 0.05291 0.06759 0.07692 0.07892 Eigenvalues --- 0.08335 0.11966 0.12696 0.13007 0.13215 Eigenvalues --- 0.15874 0.15999 0.16001 0.16008 0.21997 Eigenvalues --- 0.22064 0.22408 0.22663 0.23771 0.24400 Eigenvalues --- 0.26237 0.33646 0.33655 0.33687 0.33798 Eigenvalues --- 0.35814 0.37097 0.37213 0.37339 0.39158 Eigenvalues --- 0.39850 0.40148 0.40957 0.43070 0.45381 Eigenvalues --- 0.46752 0.48517 0.57339 0.62196 0.81582 Eigenvalues --- 1.13105 RFO step: Lambda=-7.58558888D-04 EMin= 1.21351810D-02 Quartic linear search produced a step of 1.22509. Iteration 1 RMS(Cart)= 0.02420218 RMS(Int)= 0.00067369 Iteration 2 RMS(Cart)= 0.00068454 RMS(Int)= 0.00031769 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00031769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84093 -0.00208 0.00745 -0.00223 0.00535 2.84628 R2 2.10434 -0.00002 -0.00123 -0.00050 -0.00173 2.10262 R3 2.68810 -0.00045 0.00094 -0.00078 0.00009 2.68819 R4 2.10336 -0.00034 -0.00070 -0.00173 -0.00243 2.10093 R5 2.65459 -0.00436 0.00525 -0.00565 -0.00027 2.65432 R6 2.66692 -0.00180 0.00544 -0.00412 0.00128 2.66821 R7 2.80939 -0.00098 0.00520 -0.00365 0.00163 2.81102 R8 2.67078 -0.00137 0.00540 -0.00103 0.00434 2.67512 R9 3.45442 -0.00074 -0.00422 -0.00935 -0.01370 3.44072 R10 2.09289 0.00031 0.00469 0.00015 0.00484 2.09773 R11 2.10076 0.00023 0.00939 0.00220 0.01158 2.11235 R12 2.06050 -0.00017 0.00179 -0.00123 0.00055 2.06105 R13 2.62731 0.00020 0.00367 -0.00575 -0.00206 2.62525 R14 2.62696 0.00018 0.00247 -0.00565 -0.00316 2.62380 R15 2.05851 -0.00006 0.00197 -0.00063 0.00135 2.05985 R16 2.65262 -0.00200 0.00939 -0.00349 0.00595 2.65857 R17 2.05875 -0.00031 0.00111 -0.00153 -0.00042 2.05834 R18 2.05807 -0.00041 0.00086 -0.00207 -0.00121 2.05686 R19 3.17954 -0.00803 -0.01537 -0.02060 -0.03611 3.14344 R20 2.76241 -0.00149 -0.01003 0.00544 -0.00459 2.75782 A1 1.93299 -0.00042 0.00361 0.00103 0.00469 1.93768 A2 2.05403 -0.00013 -0.00639 -0.01135 -0.01842 2.03561 A3 1.93181 0.00024 0.00339 0.00036 0.00395 1.93576 A4 1.78615 0.00017 -0.00490 0.00128 -0.00313 1.78302 A5 1.90134 0.00025 0.00004 0.00199 0.00196 1.90329 A6 1.84771 -0.00007 0.00398 0.00760 0.01152 1.85924 A7 2.17372 0.00019 -0.00954 -0.00141 -0.01124 2.16248 A8 2.02507 -0.00063 0.00560 -0.00036 0.00547 2.03054 A9 2.08437 0.00044 0.00393 0.00175 0.00572 2.09008 A10 2.15475 0.00012 0.00243 0.00171 0.00376 2.15851 A11 2.07812 0.00049 -0.00271 -0.00153 -0.00423 2.07390 A12 2.05031 -0.00061 0.00033 -0.00019 0.00037 2.05068 A13 2.02167 -0.00148 -0.00117 -0.00727 -0.00871 2.01296 A14 1.93730 -0.00033 0.00013 -0.00165 -0.00179 1.93551 A15 1.91517 -0.00002 -0.00561 -0.00091 -0.00617 1.90900 A16 1.85753 0.00164 0.01288 0.01401 0.02692 1.88445 A17 1.86707 0.00070 0.00344 0.00334 0.00685 1.87392 A18 1.85661 -0.00039 -0.01001 -0.00730 -0.01749 1.83912 A19 2.08393 0.00014 -0.00366 -0.00050 -0.00413 2.07979 A20 2.11111 0.00003 -0.00223 -0.00065 -0.00294 2.10817 A21 2.08815 -0.00018 0.00589 0.00116 0.00708 2.09523 A22 2.11156 -0.00011 0.00063 -0.00023 0.00034 2.11190 A23 2.08178 0.00028 -0.00534 0.00028 -0.00503 2.07675 A24 2.08985 -0.00018 0.00471 -0.00005 0.00470 2.09454 A25 2.09212 -0.00045 0.00108 0.00050 0.00161 2.09373 A26 2.09852 0.00021 0.00461 0.00135 0.00594 2.10446 A27 2.09254 0.00024 -0.00569 -0.00185 -0.00756 2.08498 A28 2.08906 -0.00040 -0.00068 0.00015 -0.00050 2.08856 A29 2.10041 0.00015 0.00574 0.00126 0.00699 2.10740 A30 2.09371 0.00025 -0.00506 -0.00141 -0.00649 2.08722 A31 1.77316 0.00076 -0.01093 -0.00799 -0.02010 1.75307 A32 1.84265 0.00107 -0.00360 0.00020 -0.00309 1.83956 A33 1.97482 -0.00104 0.00150 0.00196 0.00322 1.97804 A34 2.18513 -0.00042 0.00489 -0.00184 0.00100 2.18612 D1 -2.02617 0.00022 -0.00276 -0.01315 -0.01563 -2.04180 D2 1.12420 0.00011 -0.00025 -0.01033 -0.01031 1.11389 D3 0.01913 0.00003 -0.01088 -0.01854 -0.02880 -0.00968 D4 -3.11368 -0.00009 -0.00837 -0.01573 -0.02349 -3.13717 D5 2.14632 0.00003 -0.00745 -0.01659 -0.02394 2.12238 D6 -0.98649 -0.00008 -0.00494 -0.01377 -0.01863 -1.00511 D7 0.38637 0.00127 0.04160 0.05278 0.09429 0.48066 D8 2.50916 0.00079 0.03875 0.04846 0.08744 2.59660 D9 -1.78345 0.00110 0.03826 0.05396 0.09254 -1.69091 D10 0.00530 -0.00006 -0.00606 -0.00102 -0.00670 -0.00140 D11 -3.13454 -0.00002 0.00769 -0.00112 0.00668 -3.12786 D12 3.13783 0.00005 -0.00864 -0.00393 -0.01219 3.12564 D13 -0.00201 0.00009 0.00510 -0.00403 0.00119 -0.00082 D14 0.00083 0.00003 -0.00384 -0.00326 -0.00719 -0.00636 D15 3.14089 0.00002 -0.00608 0.00051 -0.00574 3.13515 D16 -3.13246 -0.00007 -0.00141 -0.00058 -0.00202 -3.13448 D17 0.00760 -0.00009 -0.00365 0.00319 -0.00057 0.00703 D18 -0.36314 0.00002 -0.00218 -0.00691 -0.00899 -0.37213 D19 1.75733 0.00085 0.01426 0.00509 0.01909 1.77643 D20 -2.47874 0.00017 -0.00149 -0.00543 -0.00706 -2.48580 D21 2.77673 -0.00002 -0.01571 -0.00682 -0.02221 2.75452 D22 -1.38598 0.00082 0.00073 0.00519 0.00587 -1.38011 D23 0.66113 0.00013 -0.01502 -0.00534 -0.02028 0.64085 D24 -0.00489 -0.00003 -0.00363 0.00247 -0.00119 -0.00607 D25 3.13445 -0.00001 -0.00412 0.00475 0.00067 3.13512 D26 3.13835 0.00001 0.00932 0.00238 0.01136 -3.13347 D27 -0.00550 0.00003 0.00882 0.00465 0.01322 0.00772 D28 0.59706 0.00119 0.02044 0.02855 0.04826 0.64532 D29 -1.46735 0.00161 0.02490 0.02971 0.05425 -1.41309 D30 -1.56552 0.00134 0.01106 0.02469 0.03545 -1.53008 D31 2.65325 0.00176 0.01553 0.02585 0.04144 2.69470 D32 2.73825 0.00071 0.01502 0.02505 0.03965 2.77790 D33 0.67384 0.00113 0.01948 0.02621 0.04565 0.71949 D34 -0.00626 0.00003 0.00056 -0.00067 -0.00010 -0.00636 D35 3.13933 0.00003 0.00107 -0.00256 -0.00145 3.13788 D36 3.13379 0.00001 -0.00169 0.00311 0.00136 3.13515 D37 -0.00380 0.00001 -0.00117 0.00122 0.00000 -0.00380 D38 0.00629 -0.00003 0.00053 0.00004 0.00053 0.00681 D39 -3.13879 -0.00002 -0.00191 0.00005 -0.00185 -3.14064 D40 -3.13304 -0.00005 0.00104 -0.00225 -0.00134 -3.13437 D41 0.00507 -0.00004 -0.00140 -0.00223 -0.00372 0.00136 D42 -0.00069 0.00003 0.00103 -0.00095 0.00014 -0.00056 D43 3.13691 0.00003 0.00054 0.00094 0.00151 3.13842 D44 -3.13882 0.00002 0.00345 -0.00097 0.00246 -3.13635 D45 -0.00121 0.00002 0.00297 0.00092 0.00384 0.00263 D46 -0.64494 -0.00176 -0.04437 -0.05641 -0.10087 -0.74581 D47 1.32197 -0.00052 -0.05398 -0.05977 -0.11413 1.20785 Item Value Threshold Converged? Maximum Force 0.008029 0.000450 NO RMS Force 0.001141 0.000300 NO Maximum Displacement 0.175321 0.001800 NO RMS Displacement 0.024189 0.001200 NO Predicted change in Energy=-6.222674D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.537235 -0.257529 0.185754 2 6 0 1.179197 1.104003 0.133619 3 6 0 0.458547 2.309194 0.100565 4 6 0 -1.027142 2.382367 0.111477 5 1 0 3.140285 0.188601 0.119893 6 1 0 0.802843 -0.788246 1.126922 7 6 0 2.590518 1.130367 0.100547 8 6 0 1.172551 3.529814 0.035377 9 6 0 2.560708 3.545944 0.011472 10 6 0 3.278096 2.336173 0.043950 11 1 0 0.615847 4.466413 0.003435 12 1 0 3.103091 4.489235 -0.037856 13 1 0 4.366140 2.355784 0.021954 14 16 0 -1.885617 0.870754 -0.429979 15 8 0 -0.884616 -0.291466 0.213649 16 8 0 -1.860357 0.912083 -1.888549 17 1 0 -1.403143 2.646487 1.121981 18 1 0 -1.362435 3.213832 -0.556158 19 1 0 0.851421 -0.877853 -0.681715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506188 0.000000 3 C 2.569341 1.404605 0.000000 4 C 3.069502 2.550027 1.487530 0.000000 5 H 2.641825 2.164258 3.418919 4.709578 0.000000 6 H 1.112657 2.170000 3.281171 3.799047 2.726164 7 C 2.479816 1.411954 2.436171 3.828196 1.090662 8 C 3.843202 2.427808 1.415614 2.482151 3.878508 9 C 4.311754 2.808303 2.440608 3.773139 3.408726 10 C 3.776204 2.435500 2.820246 4.306015 2.153329 11 H 4.728112 3.411761 2.165126 2.656000 4.968503 12 H 5.400499 3.897508 3.430066 4.638968 4.303687 13 H 4.638615 3.425788 3.908661 5.394090 2.491785 14 S 2.742693 3.124922 2.801016 1.820749 5.101704 15 O 1.422529 2.492601 2.929216 2.679577 4.054514 16 O 3.379226 3.655802 3.359436 2.618412 5.437250 17 H 3.615922 3.166164 2.150104 1.110070 5.261950 18 H 4.026106 3.374473 2.136734 1.117807 5.466585 19 H 1.111763 2.167939 3.305084 3.845411 2.649301 6 7 8 9 10 6 H 0.000000 7 C 2.816080 0.000000 8 C 4.469205 2.787870 0.000000 9 C 4.808276 2.417402 1.388456 0.000000 10 C 4.130581 1.389221 2.420366 1.406857 0.000000 11 H 5.376675 3.877880 1.090026 2.151699 3.409858 12 H 5.873641 3.400570 2.157044 1.089225 2.161711 13 H 4.878828 2.158855 3.402578 2.162447 1.088443 14 S 3.521937 4.514935 4.079160 5.207814 5.388506 15 O 1.982013 3.756455 4.343488 5.161089 4.925592 16 O 4.367702 4.880004 4.444382 5.485719 5.671533 17 H 4.082130 4.392183 2.931753 4.213593 4.813776 18 H 4.851579 4.516406 2.622196 3.977883 4.760771 19 H 1.811507 2.769357 4.477150 4.792927 4.092102 11 12 13 14 15 11 H 0.000000 12 H 2.487692 0.000000 13 H 4.303463 2.480017 0.000000 14 S 4.401583 6.175304 6.441585 0.000000 15 O 4.993294 6.230583 5.883461 1.663435 0.000000 16 O 4.726992 6.391940 6.671098 1.459374 2.611481 17 H 2.939319 5.004707 5.880407 2.407195 3.118574 18 H 2.407427 4.672923 5.821256 2.404091 3.620501 19 H 5.393153 5.855784 4.827505 3.257665 2.039449 16 17 18 19 16 O 0.000000 17 H 3.504353 0.000000 18 H 2.705779 1.771917 0.000000 19 H 3.466130 4.556023 4.653903 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 0.418559 1.746291 0.179229 2 6 0 -0.714398 0.757338 0.095662 3 6 0 -0.561191 -0.626829 0.278754 4 6 0 0.741699 -1.280289 0.575761 5 1 0 -2.095218 2.363366 -0.349337 6 1 0 0.262202 2.462551 1.016206 7 6 0 -1.988454 1.287928 -0.202445 8 6 0 -1.698613 -1.461106 0.159520 9 6 0 -2.948960 -0.929142 -0.125887 10 6 0 -3.097255 0.457812 -0.309225 11 1 0 -1.581638 -2.536330 0.295048 12 1 0 -3.819667 -1.577447 -0.215222 13 1 0 -4.079692 0.867995 -0.535666 14 16 0 2.218047 -0.322350 0.108990 15 8 0 1.705969 1.217693 0.473764 16 8 0 2.391327 -0.550126 -1.322046 17 1 0 0.822507 -1.530279 1.654293 18 1 0 0.796160 -2.259638 0.039662 19 1 0 0.519897 2.314820 -0.770783 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1332181 0.7226082 0.5961645 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 341.4885319776 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003953 -0.002031 0.001533 Ang= -0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.759463461575E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9978 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 0.002423600 0.002388253 -0.001637158 2 6 -0.003017395 0.001054503 -0.000425607 3 6 0.004208770 -0.002024861 -0.001461653 4 6 -0.000499527 0.005005715 0.000832726 5 1 0.000303852 0.000715704 -0.000075814 6 1 0.000328085 -0.000014856 0.000107195 7 6 -0.003008913 -0.000841054 0.000512084 8 6 -0.002970767 -0.001799745 0.000909316 9 6 0.002826187 -0.002780706 -0.000046363 10 6 -0.001412514 0.003388257 0.000035151 11 1 0.000820945 -0.000060148 -0.000038240 12 1 -0.000609738 0.000076591 0.000038400 13 1 -0.000217802 -0.000613247 -0.000047375 14 16 0.000920586 -0.000324477 -0.000566092 15 8 -0.002191650 -0.000499018 0.003228171 16 8 0.001008771 -0.001484551 -0.002271419 17 1 0.001586604 -0.001130489 -0.000488134 18 1 -0.000079541 -0.001752545 0.001708861 19 1 -0.000419552 0.000696675 -0.000314047 ------------------------------------------------------------------- Cartesian Forces: Max 0.005005715 RMS 0.001700628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004263630 RMS 0.001040587 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 DE= -8.16D-04 DEPred=-6.22D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-01 DXNew= 3.8243D+00 7.9047D-01 Trust test= 1.31D+00 RLast= 2.63D-01 DXMaxT set to 2.27D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00797 0.01818 0.01870 0.01957 0.02019 Eigenvalues --- 0.02025 0.02130 0.02157 0.02208 0.02292 Eigenvalues --- 0.03096 0.05452 0.06894 0.07572 0.07904 Eigenvalues --- 0.08459 0.11759 0.12613 0.12942 0.13162 Eigenvalues --- 0.15996 0.16001 0.16005 0.16510 0.21572 Eigenvalues --- 0.21999 0.22505 0.22811 0.23642 0.24544 Eigenvalues --- 0.27578 0.33648 0.33669 0.33688 0.33792 Eigenvalues --- 0.35685 0.37114 0.37218 0.37395 0.39357 Eigenvalues --- 0.39828 0.40585 0.41159 0.43421 0.46005 Eigenvalues --- 0.47561 0.48565 0.58138 0.61012 0.91863 Eigenvalues --- 1.11399 RFO step: Lambda=-4.09361575D-04 EMin= 7.97015770D-03 Quartic linear search produced a step of 0.44720. Iteration 1 RMS(Cart)= 0.01900282 RMS(Int)= 0.00050087 Iteration 2 RMS(Cart)= 0.00044334 RMS(Int)= 0.00027096 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00027096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84628 -0.00301 0.00239 -0.00054 0.00190 2.84818 R2 2.10262 0.00018 -0.00077 0.00073 -0.00004 2.10257 R3 2.68819 0.00031 0.00004 0.00363 0.00353 2.69172 R4 2.10093 -0.00026 -0.00109 -0.00028 -0.00137 2.09956 R5 2.65432 -0.00426 -0.00012 -0.00155 -0.00155 2.65277 R6 2.66821 -0.00235 0.00057 -0.00091 -0.00037 2.66784 R7 2.81102 -0.00097 0.00073 0.00451 0.00539 2.81641 R8 2.67512 -0.00232 0.00194 -0.00178 0.00014 2.67526 R9 3.44072 0.00170 -0.00613 0.00208 -0.00409 3.43662 R10 2.09773 -0.00125 0.00217 -0.00119 0.00097 2.09870 R11 2.11235 -0.00230 0.00518 -0.00334 0.00184 2.11419 R12 2.06105 -0.00047 0.00025 -0.00029 -0.00004 2.06101 R13 2.62525 -0.00005 -0.00092 0.00323 0.00233 2.62758 R14 2.62380 0.00022 -0.00141 0.00359 0.00221 2.62601 R15 2.05985 -0.00047 0.00060 -0.00054 0.00006 2.05991 R16 2.65857 -0.00364 0.00266 -0.00251 0.00021 2.65878 R17 2.05834 -0.00024 -0.00019 -0.00002 -0.00021 2.05813 R18 2.05686 -0.00023 -0.00054 -0.00001 -0.00055 2.05630 R19 3.14344 -0.00072 -0.01615 -0.00287 -0.01917 3.12426 R20 2.75782 0.00225 -0.00205 0.00258 0.00052 2.75834 A1 1.93768 -0.00065 0.00210 -0.00048 0.00184 1.93952 A2 2.03561 0.00059 -0.00824 -0.00320 -0.01227 2.02334 A3 1.93576 -0.00006 0.00177 0.00046 0.00234 1.93810 A4 1.78302 -0.00008 -0.00140 0.00044 -0.00061 1.78241 A5 1.90329 0.00038 0.00088 0.00293 0.00373 1.90703 A6 1.85924 -0.00016 0.00515 0.00024 0.00555 1.86478 A7 2.16248 0.00192 -0.00503 0.00319 -0.00219 2.16030 A8 2.03054 -0.00149 0.00245 -0.00183 0.00090 2.03143 A9 2.09008 -0.00043 0.00256 -0.00128 0.00133 2.09141 A10 2.15851 -0.00016 0.00168 -0.00024 0.00118 2.15970 A11 2.07390 0.00087 -0.00189 0.00170 -0.00019 2.07371 A12 2.05068 -0.00071 0.00017 -0.00136 -0.00097 2.04971 A13 2.01296 -0.00143 -0.00390 -0.00825 -0.01243 2.00053 A14 1.93551 0.00024 -0.00080 -0.00443 -0.00526 1.93025 A15 1.90900 0.00036 -0.00276 0.00485 0.00232 1.91132 A16 1.88445 0.00045 0.01204 0.00517 0.01719 1.90164 A17 1.87392 0.00038 0.00306 0.00273 0.00592 1.87983 A18 1.83912 0.00015 -0.00782 0.00092 -0.00705 1.83208 A19 2.07979 0.00039 -0.00185 0.00290 0.00109 2.08088 A20 2.10817 0.00051 -0.00132 0.00096 -0.00042 2.10774 A21 2.09523 -0.00090 0.00316 -0.00387 -0.00067 2.09456 A22 2.11190 -0.00008 0.00015 -0.00015 -0.00005 2.11184 A23 2.07675 0.00074 -0.00225 0.00342 0.00119 2.07794 A24 2.09454 -0.00066 0.00210 -0.00327 -0.00114 2.09340 A25 2.09373 -0.00060 0.00072 -0.00081 -0.00006 2.09367 A26 2.10446 -0.00028 0.00265 -0.00243 0.00021 2.10466 A27 2.08498 0.00088 -0.00338 0.00324 -0.00015 2.08483 A28 2.08856 -0.00027 -0.00022 -0.00039 -0.00059 2.08797 A29 2.10740 -0.00049 0.00313 -0.00283 0.00028 2.10768 A30 2.08722 0.00076 -0.00290 0.00323 0.00031 2.08754 A31 1.75307 0.00075 -0.00899 0.00139 -0.00889 1.74418 A32 1.83956 0.00144 -0.00138 0.00433 0.00323 1.84279 A33 1.97804 -0.00079 0.00144 -0.00348 -0.00197 1.97608 A34 2.18612 -0.00275 0.00045 -0.01207 -0.01338 2.17275 D1 -2.04180 -0.00016 -0.00699 -0.01022 -0.01709 -2.05889 D2 1.11389 -0.00038 -0.00461 -0.01609 -0.02052 1.09337 D3 -0.00968 -0.00035 -0.01288 -0.01217 -0.02478 -0.03446 D4 -3.13717 -0.00057 -0.01050 -0.01804 -0.02821 3.11780 D5 2.12238 -0.00016 -0.01071 -0.01392 -0.02472 2.09766 D6 -1.00511 -0.00038 -0.00833 -0.01979 -0.02815 -1.03327 D7 0.48066 0.00100 0.04217 0.03144 0.07328 0.55394 D8 2.59660 0.00046 0.03910 0.02937 0.06840 2.66500 D9 -1.69091 0.00079 0.04139 0.03289 0.07435 -1.61656 D10 -0.00140 -0.00036 -0.00300 -0.00383 -0.00658 -0.00798 D11 -3.12786 -0.00038 0.00299 -0.01134 -0.00822 -3.13608 D12 3.12564 -0.00014 -0.00545 0.00222 -0.00304 3.12260 D13 -0.00082 -0.00016 0.00053 -0.00529 -0.00468 -0.00550 D14 -0.00636 0.00024 -0.00321 0.00755 0.00426 -0.00210 D15 3.13515 0.00030 -0.00257 0.00684 0.00414 3.13929 D16 -3.13448 0.00001 -0.00090 0.00190 0.00100 -3.13348 D17 0.00703 0.00007 -0.00025 0.00119 0.00088 0.00792 D18 -0.37213 0.00020 -0.00402 0.00191 -0.00193 -0.37406 D19 1.77643 -0.00010 0.00854 -0.00106 0.00740 1.78383 D20 -2.48580 0.00043 -0.00316 0.00039 -0.00278 -2.48859 D21 2.75452 0.00024 -0.00993 0.00935 -0.00031 2.75421 D22 -1.38011 -0.00006 0.00263 0.00638 0.00902 -1.37109 D23 0.64085 0.00047 -0.00907 0.00783 -0.00116 0.63968 D24 -0.00607 0.00015 -0.00053 0.00630 0.00573 -0.00035 D25 3.13512 0.00004 0.00030 0.00288 0.00318 3.13830 D26 -3.13347 0.00013 0.00508 -0.00075 0.00417 -3.12930 D27 0.00772 0.00002 0.00591 -0.00417 0.00163 0.00935 D28 0.64532 0.00116 0.02158 0.01532 0.03645 0.68177 D29 -1.41309 0.00121 0.02426 0.01703 0.04111 -1.37198 D30 -1.53008 0.00152 0.01585 0.02300 0.03875 -1.49133 D31 2.69470 0.00157 0.01853 0.02471 0.04341 2.73810 D32 2.77790 0.00095 0.01773 0.01813 0.03560 2.81350 D33 0.71949 0.00100 0.02041 0.01984 0.04026 0.75975 D34 -0.00636 0.00004 -0.00004 0.00207 0.00202 -0.00433 D35 3.13788 0.00002 -0.00065 0.00227 0.00164 3.13952 D36 3.13515 0.00010 0.00061 0.00135 0.00191 3.13706 D37 -0.00380 0.00007 0.00000 0.00156 0.00152 -0.00227 D38 0.00681 -0.00005 0.00024 -0.00311 -0.00289 0.00392 D39 -3.14064 -0.00006 -0.00083 -0.00278 -0.00360 3.13895 D40 -3.13437 0.00006 -0.00060 0.00034 -0.00033 -3.13470 D41 0.00136 0.00005 -0.00166 0.00067 -0.00103 0.00032 D42 -0.00056 -0.00005 0.00006 -0.00112 -0.00102 -0.00157 D43 3.13842 -0.00003 0.00068 -0.00133 -0.00064 3.13778 D44 -3.13635 -0.00004 0.00110 -0.00142 -0.00032 -3.13667 D45 0.00263 -0.00002 0.00172 -0.00163 0.00006 0.00268 D46 -0.74581 -0.00110 -0.04511 -0.03296 -0.07804 -0.82385 D47 1.20785 0.00067 -0.05104 -0.02853 -0.07982 1.12803 Item Value Threshold Converged? Maximum Force 0.004264 0.000450 NO RMS Force 0.001041 0.000300 NO Maximum Displacement 0.128105 0.001800 NO RMS Displacement 0.019118 0.001200 NO Predicted change in Energy=-3.176700D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.530383 -0.256524 0.187401 2 6 0 1.175578 1.104418 0.130924 3 6 0 0.455283 2.308948 0.100975 4 6 0 -1.033174 2.383898 0.111616 5 1 0 3.136206 0.187009 0.110720 6 1 0 0.812712 -0.795836 1.118737 7 6 0 2.586660 1.128941 0.094691 8 6 0 1.169542 3.529787 0.041363 9 6 0 2.558790 3.545548 0.013054 10 6 0 3.275843 2.335291 0.038923 11 1 0 0.614127 4.467355 0.014807 12 1 0 3.101470 4.488594 -0.035296 13 1 0 4.363518 2.354185 0.012934 14 16 0 -1.872123 0.867591 -0.439947 15 8 0 -0.892398 -0.269000 0.254071 16 8 0 -1.792567 0.883392 -1.897343 17 1 0 -1.403535 2.653478 1.123325 18 1 0 -1.369971 3.219591 -0.551600 19 1 0 0.816827 -0.870709 -0.693015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507193 0.000000 3 C 2.568026 1.403785 0.000000 4 C 3.069574 2.552651 1.490381 0.000000 5 H 2.644412 2.164742 3.419074 4.712754 0.000000 6 H 1.112634 2.172191 3.286834 3.812125 2.716746 7 C 2.481206 1.411760 2.436231 3.831240 1.090639 8 C 3.842656 2.427029 1.415687 2.483940 3.879013 9 C 4.312839 2.808252 2.441650 3.776421 3.409213 10 C 3.778506 2.436108 2.821366 4.309905 2.154012 11 H 4.727773 3.411459 2.165959 2.657775 4.969049 12 H 5.401502 3.897349 3.430996 4.641833 4.304202 13 H 4.641031 3.426193 3.909489 5.397677 2.492490 14 S 2.725663 3.109737 2.790506 1.818583 5.084269 15 O 1.424397 2.485552 2.912988 2.660447 4.056864 16 O 3.322900 3.601750 3.328410 2.619944 5.367501 17 H 3.617196 3.168007 2.149210 1.110584 5.264797 18 H 4.029993 3.379292 2.141653 1.118781 5.471824 19 H 1.111038 2.169956 3.297174 3.829152 2.672878 6 7 8 9 10 6 H 0.000000 7 C 2.810753 0.000000 8 C 4.472033 2.788392 0.000000 9 C 4.808216 2.418146 1.389625 0.000000 10 C 4.127587 1.390454 2.421431 1.406967 0.000000 11 H 5.381383 3.878437 1.090057 2.152079 3.410427 12 H 5.873279 3.401351 2.158131 1.089117 2.161626 13 H 4.873773 2.159891 3.403576 2.162496 1.088150 14 S 3.522049 4.498321 4.070710 5.197082 5.374479 15 O 1.983079 3.752797 4.327543 5.149715 4.919640 16 O 4.324815 4.817273 4.419963 5.447109 5.616575 17 H 4.099944 4.393626 2.925625 4.210523 4.813912 18 H 4.865983 4.521442 2.626205 3.982492 4.765951 19 H 1.813303 2.784133 4.475275 4.799614 4.106207 11 12 13 14 15 11 H 0.000000 12 H 2.487938 0.000000 13 H 4.303885 2.480079 0.000000 14 S 4.398471 6.165390 6.426375 0.000000 15 O 4.975935 6.218474 5.879107 1.653288 0.000000 16 O 4.721576 6.357381 6.611336 1.459652 2.601326 17 H 2.930857 5.000511 5.880599 2.419253 3.091560 18 H 2.411302 4.676614 5.825850 2.407598 3.612126 19 H 5.388602 5.862962 4.845341 3.211882 2.044620 16 17 18 19 16 O 0.000000 17 H 3.522639 0.000000 18 H 2.728999 1.768328 0.000000 19 H 3.366929 4.544116 4.640328 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 0.438128 1.736832 0.187650 2 6 0 -0.702297 0.755584 0.097006 3 6 0 -0.557017 -0.628786 0.278735 4 6 0 0.744268 -1.293007 0.573192 5 1 0 -2.072443 2.371229 -0.348529 6 1 0 0.276311 2.464568 1.013584 7 6 0 -1.972202 1.295171 -0.201747 8 6 0 -1.700192 -1.455816 0.163228 9 6 0 -2.948000 -0.915991 -0.124213 10 6 0 -3.087384 0.471714 -0.309694 11 1 0 -1.591338 -2.531701 0.300517 12 1 0 -3.822604 -1.558783 -0.213995 13 1 0 -4.066515 0.887903 -0.538076 14 16 0 2.211425 -0.331008 0.094392 15 8 0 1.709069 1.185747 0.519192 16 8 0 2.344308 -0.510305 -1.348098 17 1 0 0.816948 -1.549218 1.651371 18 1 0 0.791937 -2.274847 0.038975 19 1 0 0.566071 2.289222 -0.767809 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1339042 0.7269938 0.6016757 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 341.9075948526 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005010 -0.001239 0.001969 Ang= -0.63 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) = -0.763996223629E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 0.9978 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 0.002129289 0.002971894 -0.001078689 2 6 -0.002314080 -0.000231846 -0.000041721 3 6 0.002876725 -0.000135949 -0.001372576 4 6 0.001802376 0.006686904 0.000500842 5 1 0.000206573 0.000748883 -0.000076351 6 1 0.000293217 0.000014176 -0.000182966 7 6 -0.002544291 0.000110007 0.000424535 8 6 -0.002055910 -0.001942937 0.000569103 9 6 0.002022063 -0.003219446 -0.000030701 10 6 -0.002333838 0.002823338 0.000066874 11 1 0.000803219 -0.000194165 -0.000020998 12 1 -0.000672321 0.000094469 0.000103464 13 1 -0.000165561 -0.000655206 -0.000035182 14 16 -0.003305458 0.002594070 -0.001089667 15 8 0.001180579 -0.004289830 0.004498037 16 8 0.001057254 -0.001310839 -0.002842561 17 1 0.001093319 -0.002173173 -0.000940085 18 1 0.000296955 -0.002506926 0.001811841 19 1 -0.000370112 0.000616577 -0.000263199 ------------------------------------------------------------------- Cartesian Forces: Max 0.006686904 RMS 0.001921138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004041550 RMS 0.001161817 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 DE= -4.53D-04 DEPred=-3.18D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 3.8243D+00 6.2059D-01 Trust test= 1.43D+00 RLast= 2.07D-01 DXMaxT set to 2.27D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00530 0.01817 0.01842 0.01976 0.02019 Eigenvalues --- 0.02033 0.02130 0.02157 0.02209 0.02293 Eigenvalues --- 0.03088 0.05592 0.06985 0.07521 0.07927 Eigenvalues --- 0.08570 0.11747 0.12534 0.12788 0.13026 Eigenvalues --- 0.15996 0.16001 0.16005 0.16359 0.21569 Eigenvalues --- 0.21997 0.22128 0.22654 0.23595 0.24580 Eigenvalues --- 0.27656 0.33648 0.33675 0.33690 0.33792 Eigenvalues --- 0.35757 0.37116 0.37249 0.37440 0.39259 Eigenvalues --- 0.39825 0.40270 0.41254 0.44367 0.45729 Eigenvalues --- 0.47395 0.48595 0.58016 0.62665 0.98171 Eigenvalues --- 1.14374 RFO step: Lambda=-3.16203382D-04 EMin= 5.29931478D-03 Quartic linear search produced a step of 0.84984. Iteration 1 RMS(Cart)= 0.02236672 RMS(Int)= 0.00075199 Iteration 2 RMS(Cart)= 0.00064817 RMS(Int)= 0.00035828 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00035827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84818 -0.00306 0.00161 -0.00159 0.00000 2.84818 R2 2.10257 -0.00009 -0.00004 -0.00030 -0.00034 2.10223 R3 2.69172 0.00006 0.00300 0.00220 0.00490 2.69662 R4 2.09956 -0.00023 -0.00116 -0.00002 -0.00119 2.09837 R5 2.65277 -0.00315 -0.00132 -0.00053 -0.00168 2.65109 R6 2.66784 -0.00268 -0.00031 -0.00232 -0.00268 2.66516 R7 2.81641 -0.00209 0.00458 -0.00122 0.00367 2.82008 R8 2.67526 -0.00280 0.00012 -0.00345 -0.00336 2.67190 R9 3.43662 0.00232 -0.00348 0.00387 0.00045 3.43708 R10 2.09870 -0.00175 0.00083 -0.00216 -0.00134 2.09736 R11 2.11419 -0.00304 0.00156 -0.00494 -0.00337 2.11081 R12 2.06101 -0.00054 -0.00004 -0.00052 -0.00055 2.06046 R13 2.62758 -0.00111 0.00198 0.00021 0.00222 2.62980 R14 2.62601 -0.00082 0.00188 0.00052 0.00246 2.62847 R15 2.05991 -0.00058 0.00005 -0.00077 -0.00072 2.05919 R16 2.65878 -0.00391 0.00018 -0.00350 -0.00324 2.65554 R17 2.05813 -0.00026 -0.00017 -0.00026 -0.00043 2.05770 R18 2.05630 -0.00018 -0.00047 -0.00004 -0.00051 2.05580 R19 3.12426 0.00404 -0.01630 0.00365 -0.01291 3.11135 R20 2.75834 0.00288 0.00045 0.00126 0.00171 2.76005 A1 1.93952 -0.00052 0.00156 0.00029 0.00234 1.94186 A2 2.02334 0.00079 -0.01043 -0.00085 -0.01265 2.01069 A3 1.93810 -0.00021 0.00199 -0.00005 0.00203 1.94013 A4 1.78241 -0.00032 -0.00052 -0.00027 -0.00044 1.78197 A5 1.90703 0.00030 0.00317 0.00130 0.00437 1.91140 A6 1.86478 -0.00004 0.00472 -0.00033 0.00487 1.86965 A7 2.16030 0.00221 -0.00186 0.00319 0.00077 2.16106 A8 2.03143 -0.00145 0.00076 -0.00130 -0.00009 2.03134 A9 2.09141 -0.00076 0.00113 -0.00189 -0.00065 2.09075 A10 2.15970 -0.00027 0.00100 -0.00212 -0.00135 2.15835 A11 2.07371 0.00078 -0.00016 0.00201 0.00180 2.07551 A12 2.04971 -0.00051 -0.00083 0.00015 -0.00041 2.04930 A13 2.00053 -0.00045 -0.01056 -0.00195 -0.01289 1.98764 A14 1.93025 0.00049 -0.00447 -0.00128 -0.00561 1.92464 A15 1.91132 0.00016 0.00197 0.00357 0.00574 1.91706 A16 1.90164 -0.00064 0.01461 -0.00569 0.00882 1.91046 A17 1.87983 -0.00004 0.00503 0.00088 0.00617 1.88600 A18 1.83208 0.00055 -0.00599 0.00517 -0.00094 1.83114 A19 2.08088 0.00032 0.00093 0.00188 0.00287 2.08375 A20 2.10774 0.00051 -0.00036 0.00055 0.00009 2.10783 A21 2.09456 -0.00083 -0.00057 -0.00244 -0.00295 2.09161 A22 2.11184 -0.00013 -0.00004 -0.00075 -0.00086 2.11099 A23 2.07794 0.00067 0.00101 0.00243 0.00347 2.08141 A24 2.09340 -0.00055 -0.00097 -0.00168 -0.00262 2.09078 A25 2.09367 -0.00040 -0.00005 -0.00035 -0.00035 2.09332 A26 2.10466 -0.00045 0.00018 -0.00254 -0.00239 2.10228 A27 2.08483 0.00085 -0.00013 0.00289 0.00274 2.08757 A28 2.08797 0.00000 -0.00050 0.00041 -0.00007 2.08790 A29 2.10768 -0.00067 0.00024 -0.00296 -0.00273 2.10495 A30 2.08754 0.00067 0.00027 0.00255 0.00280 2.09034 A31 1.74418 -0.00006 -0.00756 -0.00096 -0.01040 1.73378 A32 1.84279 0.00107 0.00274 0.00404 0.00708 1.84987 A33 1.97608 -0.00064 -0.00167 -0.00346 -0.00473 1.97135 A34 2.17275 -0.00311 -0.01137 -0.01060 -0.02395 2.14879 D1 -2.05889 -0.00037 -0.01453 -0.01231 -0.02684 -2.08573 D2 1.09337 -0.00057 -0.01744 -0.01253 -0.02983 1.06354 D3 -0.03446 -0.00064 -0.02106 -0.01302 -0.03410 -0.06856 D4 3.11780 -0.00083 -0.02398 -0.01324 -0.03708 3.08072 D5 2.09766 -0.00026 -0.02101 -0.01414 -0.03549 2.06217 D6 -1.03327 -0.00045 -0.02393 -0.01436 -0.03848 -1.07175 D7 0.55394 0.00072 0.06228 0.02283 0.08445 0.63839 D8 2.66500 0.00029 0.05813 0.02254 0.08026 2.74525 D9 -1.61656 0.00047 0.06318 0.02374 0.08676 -1.52980 D10 -0.00798 -0.00051 -0.00559 0.00015 -0.00528 -0.01326 D11 -3.13608 -0.00046 -0.00698 -0.00340 -0.01021 3.13690 D12 3.12260 -0.00031 -0.00259 0.00037 -0.00219 3.12041 D13 -0.00550 -0.00026 -0.00398 -0.00318 -0.00712 -0.01262 D14 -0.00210 0.00025 0.00362 0.00205 0.00556 0.00346 D15 3.13929 0.00038 0.00352 0.00269 0.00607 -3.13783 D16 -3.13348 0.00005 0.00085 0.00182 0.00269 -3.13079 D17 0.00792 0.00017 0.00075 0.00246 0.00320 0.01112 D18 -0.37406 0.00018 -0.00164 0.00155 0.00018 -0.37388 D19 1.78383 -0.00063 0.00629 -0.00853 -0.00216 1.78167 D20 -2.48859 0.00042 -0.00237 -0.00092 -0.00316 -2.49175 D21 2.75421 0.00014 -0.00026 0.00507 0.00506 2.75927 D22 -1.37109 -0.00066 0.00767 -0.00501 0.00272 -1.36837 D23 0.63968 0.00038 -0.00099 0.00260 0.00171 0.64139 D24 -0.00035 0.00018 0.00487 0.00157 0.00639 0.00604 D25 3.13830 0.00007 0.00271 0.00261 0.00530 -3.13958 D26 -3.12930 0.00022 0.00355 -0.00173 0.00178 -3.12752 D27 0.00935 0.00011 0.00139 -0.00069 0.00069 0.01004 D28 0.68177 0.00078 0.03098 0.00848 0.03917 0.72094 D29 -1.37198 0.00114 0.03494 0.01126 0.04617 -1.32581 D30 -1.49133 0.00097 0.03293 0.01610 0.04904 -1.44229 D31 2.73810 0.00133 0.03689 0.01888 0.05605 2.79415 D32 2.81350 0.00066 0.03025 0.01242 0.04248 2.85598 D33 0.75975 0.00102 0.03421 0.01521 0.04949 0.80924 D34 -0.00433 0.00001 0.00172 -0.00005 0.00164 -0.00269 D35 3.13952 -0.00004 0.00139 -0.00038 0.00102 3.14054 D36 3.13706 0.00014 0.00162 0.00059 0.00215 3.13921 D37 -0.00227 0.00008 0.00129 0.00026 0.00153 -0.00074 D38 0.00392 0.00000 -0.00245 0.00082 -0.00161 0.00231 D39 3.13895 -0.00002 -0.00306 0.00159 -0.00144 3.13751 D40 -3.13470 0.00011 -0.00028 -0.00024 -0.00053 -3.13523 D41 0.00032 0.00009 -0.00088 0.00054 -0.00036 -0.00003 D42 -0.00157 -0.00010 -0.00087 -0.00159 -0.00243 -0.00401 D43 3.13778 -0.00005 -0.00054 -0.00127 -0.00182 3.13596 D44 -3.13667 -0.00007 -0.00027 -0.00233 -0.00258 -3.13926 D45 0.00268 -0.00002 0.00005 -0.00201 -0.00197 0.00071 D46 -0.82385 -0.00028 -0.06632 -0.01941 -0.08547 -0.90932 D47 1.12803 0.00069 -0.06783 -0.01654 -0.08454 1.04349 Item Value Threshold Converged? Maximum Force 0.004042 0.000450 NO RMS Force 0.001162 0.000300 NO Maximum Displacement 0.137278 0.001800 NO RMS Displacement 0.022600 0.001200 NO Predicted change in Energy=-3.143955D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522359 -0.253196 0.187999 2 6 0 1.169823 1.106457 0.126701 3 6 0 0.453016 2.312064 0.098101 4 6 0 -1.037293 2.388836 0.108619 5 1 0 3.129727 0.187042 0.100397 6 1 0 0.828008 -0.804577 1.104575 7 6 0 2.579468 1.128274 0.088095 8 6 0 1.167360 3.531146 0.046280 9 6 0 2.557899 3.544742 0.016492 10 6 0 3.271643 2.334390 0.035058 11 1 0 0.616158 4.470906 0.025779 12 1 0 3.099750 4.488227 -0.027219 13 1 0 4.359059 2.348114 0.006354 14 16 0 -1.857173 0.863733 -0.448132 15 8 0 -0.899833 -0.244306 0.304573 16 8 0 -1.719922 0.840894 -1.902045 17 1 0 -1.401498 2.655473 1.122562 18 1 0 -1.378453 3.225127 -0.548575 19 1 0 0.773071 -0.857390 -0.709276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507191 0.000000 3 C 2.567772 1.402896 0.000000 4 C 3.069063 2.552681 1.492322 0.000000 5 H 2.645723 2.165004 3.417675 4.712963 0.000000 6 H 1.112453 2.173735 3.296523 3.830034 2.699925 7 C 2.479947 1.410342 2.433774 3.830195 1.090346 8 C 3.841530 2.426023 1.413907 2.483798 3.877737 9 C 4.312444 2.807870 2.440632 3.777567 3.407077 10 C 3.778565 2.435953 2.819420 4.309908 2.153024 11 H 4.727817 3.411194 2.166205 2.660034 4.967402 12 H 5.400959 3.896752 3.428788 4.641230 4.303182 13 H 4.638973 3.424532 3.907286 5.397474 2.488038 14 S 2.704508 3.090639 2.780829 1.818822 5.062407 15 O 1.426989 2.477837 2.899631 2.643999 4.057722 16 O 3.254711 3.540757 3.299483 2.627713 5.287381 17 H 3.610400 3.162733 2.146316 1.109875 5.260225 18 H 4.031670 3.382081 2.146195 1.116995 5.474926 19 H 1.110410 2.170937 3.286295 3.805831 2.701895 6 7 8 9 10 6 H 0.000000 7 C 2.799421 0.000000 8 C 4.475896 2.787399 0.000000 9 C 4.805520 2.417625 1.390925 0.000000 10 C 4.119264 1.391631 2.420818 1.405250 0.000000 11 H 5.388822 3.877068 1.089675 2.151330 3.408282 12 H 5.869884 3.401952 2.157670 1.088888 2.161582 13 H 4.859411 2.159082 3.404130 2.162452 1.087881 14 S 3.521981 4.476751 4.062922 5.186188 5.357337 15 O 1.984777 3.746515 4.312081 5.137683 4.911571 16 O 4.270747 4.746367 4.401116 5.412147 5.558653 17 H 4.116183 4.387544 2.919626 4.206069 4.808743 18 H 4.882611 4.524078 2.632236 3.989527 4.770476 19 H 1.815451 2.800309 4.470523 4.805322 4.121209 11 12 13 14 15 11 H 0.000000 12 H 2.484218 0.000000 13 H 4.303014 2.483358 0.000000 14 S 4.399279 6.155096 6.407143 0.000000 15 O 4.960764 6.205128 5.870734 1.646455 0.000000 16 O 4.727659 6.328290 6.547344 1.460555 2.592174 17 H 2.927399 4.994218 5.875747 2.425912 3.054422 18 H 2.420811 4.682044 5.830621 2.411523 3.604706 19 H 5.381047 5.869775 4.862787 3.154147 2.049968 16 17 18 19 16 O 0.000000 17 H 3.541516 0.000000 18 H 2.762797 1.765712 0.000000 19 H 3.243745 4.519357 4.617556 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 0.461305 1.722751 0.196871 2 6 0 -0.687051 0.751622 0.097826 3 6 0 -0.555329 -0.633936 0.273877 4 6 0 0.742346 -1.311259 0.564225 5 1 0 -2.043621 2.379808 -0.344861 6 1 0 0.292022 2.466377 1.006758 7 6 0 -1.950578 1.303234 -0.199309 8 6 0 -1.704997 -1.449531 0.163417 9 6 0 -2.949210 -0.897146 -0.122024 10 6 0 -3.074746 0.490123 -0.307635 11 1 0 -1.609317 -2.526241 0.301012 12 1 0 -3.828628 -1.533333 -0.209016 13 1 0 -4.048277 0.918589 -0.535976 14 16 0 2.203328 -0.342638 0.079024 15 8 0 1.711861 1.148551 0.574633 16 8 0 2.297756 -0.457413 -1.373950 17 1 0 0.809764 -1.567397 1.642033 18 1 0 0.785151 -2.292519 0.032272 19 1 0 0.622291 2.252673 -0.765561 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1370344 0.7316993 0.6077817 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 342.4047134822 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.006680 -0.001148 0.002539 Ang= -0.83 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) = -0.768212362366E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 0.9978 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 0.001105154 0.002937969 -0.000362584 2 6 -0.001184512 -0.001464670 0.000253356 3 6 0.000705791 0.001207005 -0.001118718 4 6 0.003339139 0.006207073 0.000001971 5 1 0.000094822 0.000501999 -0.000058851 6 1 0.000246643 -0.000006280 -0.000436476 7 6 -0.001495336 0.000564309 0.000377989 8 6 -0.000873234 -0.001332521 0.000234972 9 6 0.001154408 -0.002537952 -0.000041335 10 6 -0.002138581 0.001812456 0.000067099 11 1 0.000513181 -0.000179292 -0.000048371 12 1 -0.000464216 0.000118180 0.000104984 13 1 -0.000012966 -0.000464505 -0.000027501 14 16 -0.007403935 0.005456904 -0.002155949 15 8 0.004584560 -0.007325454 0.005463768 16 8 0.001244011 -0.001044664 -0.002645954 17 1 0.000400654 -0.002524845 -0.000814990 18 1 0.000409687 -0.002364827 0.001395534 19 1 -0.000225270 0.000439116 -0.000188945 ------------------------------------------------------------------- Cartesian Forces: Max 0.007403935 RMS 0.002321846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008351413 RMS 0.001234892 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 DE= -4.22D-04 DEPred=-3.14D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 3.8243D+00 7.2245D-01 Trust test= 1.34D+00 RLast= 2.41D-01 DXMaxT set to 2.27D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00448 0.01815 0.01834 0.01997 0.02019 Eigenvalues --- 0.02052 0.02129 0.02156 0.02211 0.02292 Eigenvalues --- 0.03096 0.05688 0.06955 0.07459 0.07900 Eigenvalues --- 0.08604 0.11802 0.12452 0.12682 0.12981 Eigenvalues --- 0.15958 0.16001 0.16005 0.16061 0.21310 Eigenvalues --- 0.21931 0.22000 0.22628 0.23579 0.24556 Eigenvalues --- 0.27102 0.33647 0.33672 0.33688 0.33791 Eigenvalues --- 0.35759 0.37119 0.37264 0.37436 0.38948 Eigenvalues --- 0.39783 0.40107 0.41249 0.44228 0.45645 Eigenvalues --- 0.47019 0.48564 0.58734 0.65694 0.90977 Eigenvalues --- 1.22068 RFO step: Lambda=-2.76648967D-04 EMin= 4.48235624D-03 Quartic linear search produced a step of 0.65488. Iteration 1 RMS(Cart)= 0.01911487 RMS(Int)= 0.00058380 Iteration 2 RMS(Cart)= 0.00047906 RMS(Int)= 0.00029402 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00029402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84818 -0.00237 0.00000 -0.00147 -0.00155 2.84663 R2 2.10223 -0.00029 -0.00022 -0.00031 -0.00053 2.10170 R3 2.69662 -0.00023 0.00321 0.00196 0.00488 2.70150 R4 2.09837 -0.00014 -0.00078 0.00019 -0.00059 2.09778 R5 2.65109 -0.00122 -0.00110 0.00079 -0.00018 2.65091 R6 2.66516 -0.00192 -0.00175 -0.00149 -0.00329 2.66187 R7 2.82008 -0.00225 0.00240 -0.00028 0.00242 2.82250 R8 2.67190 -0.00197 -0.00220 -0.00192 -0.00415 2.66775 R9 3.43708 0.00231 0.00030 0.00502 0.00542 3.44249 R10 2.09736 -0.00148 -0.00088 -0.00115 -0.00203 2.09533 R11 2.11081 -0.00272 -0.00221 -0.00431 -0.00652 2.10429 R12 2.06046 -0.00039 -0.00036 -0.00019 -0.00055 2.05990 R13 2.62980 -0.00119 0.00146 0.00130 0.00278 2.63258 R14 2.62847 -0.00096 0.00161 0.00171 0.00336 2.63183 R15 2.05919 -0.00041 -0.00047 -0.00034 -0.00081 2.05838 R16 2.65554 -0.00293 -0.00212 -0.00293 -0.00498 2.65056 R17 2.05770 -0.00013 -0.00028 0.00005 -0.00023 2.05747 R18 2.05580 -0.00002 -0.00033 0.00027 -0.00007 2.05573 R19 3.11135 0.00835 -0.00846 0.00874 0.00004 3.11139 R20 2.76005 0.00277 0.00112 0.00240 0.00352 2.76357 A1 1.94186 -0.00029 0.00153 -0.00004 0.00195 1.94381 A2 2.01069 0.00093 -0.00829 0.00201 -0.00751 2.00317 A3 1.94013 -0.00038 0.00133 -0.00144 -0.00003 1.94010 A4 1.78197 -0.00052 -0.00029 0.00021 0.00019 1.78216 A5 1.91140 0.00016 0.00286 0.00039 0.00317 1.91456 A6 1.86965 0.00010 0.00319 -0.00103 0.00264 1.87229 A7 2.16106 0.00182 0.00050 0.00244 0.00241 2.16347 A8 2.03134 -0.00105 -0.00006 -0.00085 -0.00050 2.03084 A9 2.09075 -0.00077 -0.00043 -0.00159 -0.00190 2.08886 A10 2.15835 -0.00020 -0.00088 -0.00200 -0.00304 2.15530 A11 2.07551 0.00039 0.00118 0.00119 0.00231 2.07782 A12 2.04930 -0.00019 -0.00027 0.00084 0.00076 2.05006 A13 1.98764 0.00057 -0.00844 0.00014 -0.00866 1.97898 A14 1.92464 0.00053 -0.00367 -0.00110 -0.00471 1.91993 A15 1.91706 -0.00005 0.00376 0.00324 0.00711 1.92417 A16 1.91046 -0.00138 0.00578 -0.00777 -0.00210 1.90836 A17 1.88600 -0.00046 0.00404 -0.00011 0.00415 1.89015 A18 1.83114 0.00079 -0.00061 0.00613 0.00547 1.83661 A19 2.08375 0.00013 0.00188 0.00133 0.00325 2.08700 A20 2.10783 0.00042 0.00006 0.00080 0.00075 2.10858 A21 2.09161 -0.00056 -0.00193 -0.00212 -0.00401 2.08760 A22 2.11099 -0.00005 -0.00056 -0.00025 -0.00086 2.11012 A23 2.08141 0.00039 0.00227 0.00178 0.00408 2.08549 A24 2.09078 -0.00034 -0.00172 -0.00153 -0.00322 2.08756 A25 2.09332 -0.00016 -0.00023 -0.00040 -0.00059 2.09273 A26 2.10228 -0.00039 -0.00156 -0.00186 -0.00344 2.09884 A27 2.08757 0.00056 0.00179 0.00226 0.00403 2.09160 A28 2.08790 0.00016 -0.00005 0.00025 0.00022 2.08812 A29 2.10495 -0.00056 -0.00179 -0.00223 -0.00403 2.10092 A30 2.09034 0.00039 0.00183 0.00198 0.00381 2.09414 A31 1.73378 -0.00088 -0.00681 0.00009 -0.00825 1.72553 A32 1.84987 0.00044 0.00464 0.00269 0.00747 1.85734 A33 1.97135 -0.00062 -0.00310 -0.00613 -0.00883 1.96252 A34 2.14879 -0.00271 -0.01569 -0.00896 -0.02610 2.12270 D1 -2.08573 -0.00057 -0.01758 -0.01285 -0.03045 -2.11618 D2 1.06354 -0.00072 -0.01953 -0.01289 -0.03234 1.03119 D3 -0.06856 -0.00083 -0.02233 -0.01129 -0.03375 -0.10231 D4 3.08072 -0.00098 -0.02429 -0.01133 -0.03565 3.04507 D5 2.06217 -0.00030 -0.02324 -0.01231 -0.03588 2.02629 D6 -1.07175 -0.00045 -0.02520 -0.01235 -0.03777 -1.10952 D7 0.63839 0.00029 0.05530 0.01191 0.06664 0.70503 D8 2.74525 0.00008 0.05256 0.01307 0.06521 2.81046 D9 -1.52980 0.00006 0.05682 0.01321 0.06983 -1.45997 D10 -0.01326 -0.00056 -0.00346 0.00319 -0.00022 -0.01348 D11 3.13690 -0.00046 -0.00668 -0.00111 -0.00768 3.12922 D12 3.12041 -0.00041 -0.00143 0.00324 0.00174 3.12215 D13 -0.01262 -0.00031 -0.00466 -0.00106 -0.00572 -0.01834 D14 0.00346 0.00022 0.00364 0.00113 0.00469 0.00815 D15 -3.13783 0.00037 0.00398 0.00032 0.00420 -3.13363 D16 -3.13079 0.00007 0.00176 0.00107 0.00287 -3.12792 D17 0.01112 0.00022 0.00210 0.00026 0.00237 0.01349 D18 -0.37388 0.00003 0.00012 0.00071 0.00102 -0.37286 D19 1.78167 -0.00096 -0.00141 -0.01029 -0.01159 1.77008 D20 -2.49175 0.00027 -0.00207 -0.00163 -0.00357 -2.49532 D21 2.75927 -0.00007 0.00331 0.00494 0.00837 2.76764 D22 -1.36837 -0.00106 0.00178 -0.00605 -0.00423 -1.37260 D23 0.64139 0.00017 0.00112 0.00261 0.00379 0.64518 D24 0.00604 0.00019 0.00418 0.00123 0.00540 0.01144 D25 -3.13958 0.00005 0.00347 0.00018 0.00364 -3.13594 D26 -3.12752 0.00029 0.00116 -0.00278 -0.00159 -3.12911 D27 0.01004 0.00015 0.00045 -0.00383 -0.00336 0.00669 D28 0.72094 0.00019 0.02565 0.00286 0.02840 0.74934 D29 -1.32581 0.00107 0.03024 0.00863 0.03895 -1.28686 D30 -1.44229 0.00015 0.03211 0.01020 0.04231 -1.39998 D31 2.79415 0.00103 0.03670 0.01597 0.05285 2.84700 D32 2.85598 0.00017 0.02782 0.00701 0.03474 2.89072 D33 0.80924 0.00106 0.03241 0.01278 0.04528 0.85452 D34 -0.00269 -0.00001 0.00107 0.00039 0.00144 -0.00126 D35 3.14054 -0.00007 0.00067 0.00078 0.00144 -3.14121 D36 3.13921 0.00014 0.00141 -0.00043 0.00094 3.14015 D37 -0.00074 0.00008 0.00100 -0.00004 0.00095 0.00020 D38 0.00231 0.00002 -0.00105 -0.00058 -0.00161 0.00071 D39 3.13751 -0.00002 -0.00094 0.00022 -0.00071 3.13680 D40 -3.13523 0.00016 -0.00035 0.00047 0.00014 -3.13509 D41 -0.00003 0.00012 -0.00023 0.00128 0.00104 0.00101 D42 -0.00401 -0.00012 -0.00159 -0.00024 -0.00183 -0.00584 D43 3.13596 -0.00006 -0.00119 -0.00063 -0.00184 3.13412 D44 -3.13926 -0.00007 -0.00169 -0.00102 -0.00270 3.14123 D45 0.00071 -0.00001 -0.00129 -0.00141 -0.00271 -0.00200 D46 -0.90932 0.00058 -0.05597 -0.00667 -0.06231 -0.97163 D47 1.04349 0.00040 -0.05536 -0.00569 -0.06108 0.98241 Item Value Threshold Converged? Maximum Force 0.008351 0.000450 NO RMS Force 0.001235 0.000300 NO Maximum Displacement 0.102258 0.001800 NO RMS Displacement 0.019308 0.001200 NO Predicted change in Energy=-2.401478D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.515303 -0.248740 0.186330 2 6 0 1.164178 1.109217 0.122542 3 6 0 0.451921 2.317381 0.092826 4 6 0 -1.039605 2.395286 0.104415 5 1 0 3.123531 0.188176 0.095232 6 1 0 0.843997 -0.813116 1.086533 7 6 0 2.572149 1.128436 0.085004 8 6 0 1.166992 3.533774 0.048164 9 6 0 2.559369 3.544293 0.019828 10 6 0 3.268268 2.334101 0.034767 11 1 0 0.621221 4.476255 0.030240 12 1 0 3.100137 4.488468 -0.019061 13 1 0 4.355704 2.340602 0.005635 14 16 0 -1.848203 0.860362 -0.451218 15 8 0 -0.904933 -0.227018 0.347989 16 8 0 -1.665809 0.798490 -1.900896 17 1 0 -1.398142 2.651688 1.121840 18 1 0 -1.387013 3.228993 -0.546908 19 1 0 0.734106 -0.840692 -0.726924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506371 0.000000 3 C 2.568606 1.402801 0.000000 4 C 3.068439 2.551658 1.493604 0.000000 5 H 2.646138 2.165209 3.416287 4.712019 0.000000 6 H 1.112172 2.174203 3.307747 3.847903 2.679839 7 C 2.477396 1.408602 2.430847 3.827538 1.090054 8 C 3.840729 2.425700 1.411713 2.483625 3.875989 9 C 4.311963 2.808328 2.439667 3.778887 3.404040 10 C 3.777943 2.436235 2.816995 4.308870 2.151651 11 H 4.728758 3.411783 2.166406 2.663508 4.965219 12 H 5.400434 3.897092 3.426249 4.640487 4.301874 13 H 4.635301 3.422837 3.904825 5.396490 2.481776 14 S 2.687515 3.076616 2.776592 1.821689 5.046641 15 O 1.429572 2.473372 2.894845 2.637033 4.057683 16 O 3.195380 3.492804 3.281272 2.638780 5.224442 17 H 3.598462 3.153298 2.143213 1.108803 5.250556 18 H 4.031261 3.383812 2.149878 1.113544 5.477583 19 H 1.110097 2.169954 3.274911 3.782688 2.728344 6 7 8 9 10 6 H 0.000000 7 C 2.785533 0.000000 8 C 4.480848 2.785942 0.000000 9 C 4.802851 2.416770 1.392704 0.000000 10 C 4.109535 1.393102 2.419660 1.402614 0.000000 11 H 5.398410 3.875178 1.089246 2.150599 3.405246 12 H 5.866797 3.402854 2.157083 1.088765 2.161588 13 H 4.842144 2.157942 3.404901 2.162382 1.087846 14 S 3.523230 4.460819 4.060532 5.181897 5.346622 15 O 1.986886 3.741191 4.304222 5.131458 4.906429 16 O 4.221509 4.691796 4.393789 5.392657 5.518153 17 H 4.127142 4.377046 2.917322 4.203934 4.801871 18 H 4.897365 4.526214 2.640065 3.999316 4.776067 19 H 1.816993 2.813377 4.463643 4.808047 4.132972 11 12 13 14 15 11 H 0.000000 12 H 2.479436 0.000000 13 H 4.302091 2.488049 0.000000 14 S 4.405058 6.151096 6.394395 0.000000 15 O 4.954885 6.197670 5.863802 1.646477 0.000000 16 O 4.741914 6.314387 6.501661 1.462416 2.586133 17 H 2.932313 4.990985 5.869364 2.426090 3.021431 18 H 2.433468 4.690353 5.837237 2.415008 3.602395 19 H 5.371775 5.873595 4.875781 3.104500 2.053895 16 17 18 19 16 O 0.000000 17 H 3.555688 0.000000 18 H 2.796132 1.765821 0.000000 19 H 3.134442 4.490114 4.592808 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 0.480426 1.708530 0.202479 2 6 0 -0.674420 0.747015 0.097726 3 6 0 -0.556358 -0.640688 0.265636 4 6 0 0.737750 -1.328981 0.552671 5 1 0 -2.019741 2.386919 -0.336963 6 1 0 0.304259 2.468765 0.994902 7 6 0 -1.932288 1.309805 -0.194157 8 6 0 -1.711855 -1.444766 0.159706 9 6 0 -2.953366 -0.879440 -0.120793 10 6 0 -3.065484 0.506800 -0.302713 11 1 0 -1.629278 -2.522536 0.294060 12 1 0 -3.836955 -1.510045 -0.204565 13 1 0 -4.033372 0.948962 -0.528750 14 16 0 2.198335 -0.353889 0.068483 15 8 0 1.714124 1.119693 0.620734 16 8 0 2.266259 -0.408306 -1.391341 17 1 0 0.803710 -1.578352 1.631052 18 1 0 0.779482 -2.307617 0.023038 19 1 0 0.669037 2.215388 -0.766972 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1406792 0.7345345 0.6119015 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 342.7374261666 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006117 -0.000737 0.002206 Ang= -0.75 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) = -0.771603367840E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9978 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 -0.000235362 0.002374619 0.000161694 2 6 -0.000131524 -0.001740741 0.000496672 3 6 -0.001223317 0.001842636 -0.000750984 4 6 0.004069551 0.003767206 -0.000336849 5 1 -0.000029695 0.000206554 -0.000004542 6 1 0.000124140 -0.000051320 -0.000554552 7 6 -0.000339705 0.000922015 0.000234221 8 6 0.000363560 -0.000736741 -0.000167642 9 6 -0.000106838 -0.001380877 0.000011134 10 6 -0.001556482 0.000394448 0.000025831 11 1 0.000167857 -0.000165147 -0.000032880 12 1 -0.000216970 0.000072172 0.000077274 13 1 0.000065871 -0.000202847 0.000003915 14 16 -0.008973491 0.007059014 -0.003548292 15 8 0.006700742 -0.008094583 0.005534029 16 8 0.001205484 -0.000692905 -0.001287374 17 1 -0.000137922 -0.002173090 -0.000472653 18 1 0.000329754 -0.001584666 0.000761538 19 1 -0.000075655 0.000184253 -0.000150539 ------------------------------------------------------------------- Cartesian Forces: Max 0.008973491 RMS 0.002470513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010063749 RMS 0.001213700 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 DE= -3.39D-04 DEPred=-2.40D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 3.8243D+00 6.0317D-01 Trust test= 1.41D+00 RLast= 2.01D-01 DXMaxT set to 2.27D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00416 0.01811 0.01842 0.02008 0.02018 Eigenvalues --- 0.02095 0.02129 0.02155 0.02219 0.02292 Eigenvalues --- 0.03107 0.05652 0.06765 0.07443 0.07882 Eigenvalues --- 0.08423 0.11783 0.12394 0.12665 0.13051 Eigenvalues --- 0.15599 0.16001 0.16004 0.16010 0.20498 Eigenvalues --- 0.21999 0.22133 0.22630 0.23567 0.24442 Eigenvalues --- 0.25788 0.33647 0.33665 0.33687 0.33786 Eigenvalues --- 0.35681 0.37096 0.37248 0.37423 0.38604 Eigenvalues --- 0.39821 0.40146 0.41190 0.43435 0.46039 Eigenvalues --- 0.46735 0.48534 0.59325 0.68113 0.78142 Eigenvalues --- 1.25119 RFO step: Lambda=-2.43636782D-04 EMin= 4.15714980D-03 Quartic linear search produced a step of 0.92254. Iteration 1 RMS(Cart)= 0.01960857 RMS(Int)= 0.00058095 Iteration 2 RMS(Cart)= 0.00048910 RMS(Int)= 0.00027562 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00027562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84663 -0.00140 -0.00143 -0.00107 -0.00262 2.84401 R2 2.10170 -0.00039 -0.00049 -0.00041 -0.00090 2.10081 R3 2.70150 -0.00080 0.00450 -0.00018 0.00403 2.70553 R4 2.09778 0.00001 -0.00055 0.00067 0.00012 2.09790 R5 2.65091 0.00015 -0.00017 0.00073 0.00068 2.65159 R6 2.66187 -0.00103 -0.00303 -0.00094 -0.00402 2.65785 R7 2.82250 -0.00233 0.00223 -0.00298 -0.00043 2.82207 R8 2.66775 -0.00116 -0.00382 -0.00172 -0.00556 2.66219 R9 3.44249 0.00133 0.00500 0.00431 0.00946 3.45195 R10 2.09533 -0.00089 -0.00187 -0.00049 -0.00236 2.09298 R11 2.10429 -0.00173 -0.00602 -0.00271 -0.00873 2.09557 R12 2.05990 -0.00019 -0.00051 -0.00009 -0.00060 2.05930 R13 2.63258 -0.00122 0.00257 -0.00019 0.00239 2.63497 R14 2.63183 -0.00116 0.00310 -0.00018 0.00297 2.63480 R15 2.05838 -0.00023 -0.00075 -0.00026 -0.00101 2.05736 R16 2.65056 -0.00148 -0.00460 -0.00136 -0.00589 2.64466 R17 2.05747 -0.00005 -0.00021 0.00002 -0.00019 2.05727 R18 2.05573 0.00006 -0.00006 0.00024 0.00018 2.05591 R19 3.11139 0.01006 0.00004 0.01153 0.01133 3.12272 R20 2.76357 0.00146 0.00324 0.00011 0.00336 2.76692 A1 1.94381 -0.00005 0.00180 0.00026 0.00253 1.94634 A2 2.00317 0.00083 -0.00693 0.00378 -0.00442 1.99875 A3 1.94010 -0.00040 -0.00003 -0.00145 -0.00139 1.93872 A4 1.78216 -0.00060 0.00017 -0.00050 -0.00009 1.78207 A5 1.91456 0.00000 0.00292 -0.00102 0.00182 1.91638 A6 1.87229 0.00019 0.00244 -0.00114 0.00184 1.87413 A7 2.16347 0.00107 0.00222 0.00114 0.00279 2.16626 A8 2.03084 -0.00052 -0.00046 -0.00015 -0.00018 2.03066 A9 2.08886 -0.00055 -0.00175 -0.00100 -0.00261 2.08624 A10 2.15530 -0.00001 -0.00281 -0.00163 -0.00458 2.15072 A11 2.07782 0.00005 0.00213 0.00072 0.00278 2.08060 A12 2.05006 -0.00004 0.00070 0.00090 0.00177 2.05183 A13 1.97898 0.00128 -0.00799 0.00331 -0.00505 1.97393 A14 1.91993 0.00037 -0.00434 0.00042 -0.00394 1.91599 A15 1.92417 -0.00024 0.00656 0.00146 0.00807 1.93224 A16 1.90836 -0.00152 -0.00194 -0.00932 -0.01136 1.89699 A17 1.89015 -0.00074 0.00383 -0.00140 0.00262 1.89277 A18 1.83661 0.00077 0.00505 0.00559 0.01063 1.84724 A19 2.08700 -0.00002 0.00300 0.00034 0.00339 2.09040 A20 2.10858 0.00021 0.00069 0.00030 0.00089 2.10947 A21 2.08760 -0.00019 -0.00370 -0.00064 -0.00428 2.08332 A22 2.11012 0.00002 -0.00080 -0.00013 -0.00097 2.10916 A23 2.08549 0.00006 0.00376 0.00033 0.00412 2.08961 A24 2.08756 -0.00008 -0.00297 -0.00020 -0.00315 2.08441 A25 2.09273 0.00005 -0.00054 -0.00011 -0.00061 2.09213 A26 2.09884 -0.00025 -0.00317 -0.00103 -0.00423 2.09461 A27 2.09160 0.00021 0.00372 0.00114 0.00484 2.09645 A28 2.08812 0.00021 0.00021 0.00024 0.00046 2.08859 A29 2.10092 -0.00032 -0.00372 -0.00111 -0.00483 2.09609 A30 2.09414 0.00010 0.00351 0.00086 0.00437 2.09851 A31 1.72553 -0.00136 -0.00761 -0.00042 -0.00934 1.71619 A32 1.85734 -0.00010 0.00689 0.00170 0.00859 1.86593 A33 1.96252 -0.00060 -0.00814 -0.00529 -0.01301 1.94951 A34 2.12270 -0.00184 -0.02407 -0.00453 -0.02976 2.09294 D1 -2.11618 -0.00060 -0.02809 -0.01155 -0.03968 -2.15586 D2 1.03119 -0.00068 -0.02984 -0.00890 -0.03869 0.99251 D3 -0.10231 -0.00085 -0.03114 -0.00954 -0.04092 -0.14322 D4 3.04507 -0.00094 -0.03289 -0.00689 -0.03993 3.00514 D5 2.02629 -0.00029 -0.03310 -0.00939 -0.04283 1.98346 D6 -1.10952 -0.00037 -0.03485 -0.00674 -0.04184 -1.15136 D7 0.70503 -0.00001 0.06148 0.00246 0.06342 0.76845 D8 2.81046 -0.00003 0.06016 0.00442 0.06413 2.87459 D9 -1.45997 -0.00022 0.06442 0.00262 0.06683 -1.39313 D10 -0.01348 -0.00049 -0.00020 0.00739 0.00712 -0.00636 D11 3.12922 -0.00037 -0.00709 0.00451 -0.00253 3.12669 D12 3.12215 -0.00040 0.00160 0.00465 0.00611 3.12826 D13 -0.01834 -0.00028 -0.00528 0.00178 -0.00354 -0.02188 D14 0.00815 0.00014 0.00433 -0.00329 0.00099 0.00913 D15 -3.13363 0.00030 0.00387 -0.00298 0.00085 -3.13277 D16 -3.12792 0.00006 0.00264 -0.00077 0.00191 -3.12601 D17 0.01349 0.00021 0.00219 -0.00046 0.00178 0.01527 D18 -0.37286 -0.00019 0.00094 -0.00237 -0.00130 -0.37417 D19 1.77008 -0.00097 -0.01070 -0.01183 -0.02241 1.74767 D20 -2.49532 0.00004 -0.00329 -0.00395 -0.00709 -2.50241 D21 2.76764 -0.00031 0.00773 0.00046 0.00820 2.77584 D22 -1.37260 -0.00109 -0.00391 -0.00900 -0.01292 -1.38552 D23 0.64518 -0.00008 0.00350 -0.00112 0.00241 0.64760 D24 0.01144 0.00015 0.00498 -0.00206 0.00293 0.01437 D25 -3.13594 0.00004 0.00336 -0.00055 0.00279 -3.13315 D26 -3.12911 0.00027 -0.00147 -0.00476 -0.00617 -3.13528 D27 0.00669 0.00016 -0.00310 -0.00325 -0.00630 0.00038 D28 0.74934 -0.00028 0.02620 -0.00155 0.02468 0.77402 D29 -1.28686 0.00097 0.03593 0.00384 0.03997 -1.24689 D30 -1.39998 -0.00054 0.03903 0.00254 0.04151 -1.35847 D31 2.84700 0.00071 0.04876 0.00793 0.05680 2.90380 D32 2.89072 -0.00026 0.03205 0.00153 0.03352 2.92424 D33 0.85452 0.00099 0.04178 0.00692 0.04881 0.90333 D34 -0.00126 -0.00002 0.00133 -0.00065 0.00065 -0.00061 D35 -3.14121 -0.00009 0.00133 -0.00076 0.00055 -3.14066 D36 3.14015 0.00014 0.00087 -0.00034 0.00052 3.14067 D37 0.00020 0.00006 0.00087 -0.00045 0.00041 0.00062 D38 0.00071 0.00004 -0.00148 0.00099 -0.00047 0.00024 D39 3.13680 -0.00001 -0.00065 0.00175 0.00109 3.13789 D40 -3.13509 0.00016 0.00013 -0.00052 -0.00036 -3.13545 D41 0.00101 0.00010 0.00096 0.00024 0.00120 0.00221 D42 -0.00584 -0.00011 -0.00169 0.00037 -0.00132 -0.00716 D43 3.13412 -0.00004 -0.00170 0.00049 -0.00123 3.13290 D44 3.14123 -0.00006 -0.00249 -0.00037 -0.00285 3.13838 D45 -0.00200 0.00001 -0.00250 -0.00026 -0.00276 -0.00476 D46 -0.97163 0.00102 -0.05749 0.00451 -0.05256 -1.02419 D47 0.98241 0.00001 -0.05635 0.00445 -0.05178 0.93063 Item Value Threshold Converged? Maximum Force 0.010064 0.000450 NO RMS Force 0.001214 0.000300 NO Maximum Displacement 0.086940 0.001800 NO RMS Displacement 0.019797 0.001200 NO Predicted change in Energy=-2.398984D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.507850 -0.242577 0.181777 2 6 0 1.158704 1.112949 0.119161 3 6 0 0.451847 2.324588 0.085392 4 6 0 -1.039413 2.402679 0.100170 5 1 0 3.117215 0.190177 0.097088 6 1 0 0.861239 -0.824363 1.060705 7 6 0 2.564687 1.129383 0.085772 8 6 0 1.167714 3.537258 0.045411 9 6 0 2.561776 3.544029 0.021943 10 6 0 3.265026 2.334162 0.037841 11 1 0 0.627820 4.482491 0.027002 12 1 0 3.101220 4.489019 -0.012396 13 1 0 4.352648 2.332297 0.011517 14 16 0 -1.843403 0.857922 -0.451319 15 8 0 -0.908151 -0.212708 0.391124 16 8 0 -1.619803 0.753165 -1.894542 17 1 0 -1.392113 2.640883 1.122687 18 1 0 -1.395039 3.232577 -0.543662 19 1 0 0.693344 -0.817975 -0.749333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504986 0.000000 3 C 2.569585 1.403159 0.000000 4 C 3.065626 2.548623 1.493377 0.000000 5 H 2.646362 2.165124 3.414679 4.708793 0.000000 6 H 1.111698 2.174435 3.321856 3.866381 2.654671 7 C 2.474282 1.406476 2.427469 3.822438 1.089736 8 C 3.839423 2.425447 1.408769 2.482272 3.873781 9 C 4.310748 2.808597 2.437799 3.778540 3.400365 10 C 3.776549 2.436097 2.813597 4.305435 2.149891 11 H 4.729125 3.412352 2.165854 2.666578 4.962455 12 H 5.399192 3.897246 3.422499 4.637923 4.300266 13 H 4.630490 3.420479 3.901508 5.393249 2.474327 14 S 2.672134 3.066452 2.776210 1.826695 5.035312 15 O 1.431704 2.470469 2.894985 2.634793 4.056149 16 O 3.135205 3.450296 3.268217 2.652664 5.169418 17 H 3.579038 3.138202 2.139209 1.107556 5.233723 18 H 4.027896 3.384340 2.152008 1.108927 5.479707 19 H 1.110161 2.167789 3.260489 3.754559 2.758252 6 7 8 9 10 6 H 0.000000 7 C 2.769360 0.000000 8 C 4.488706 2.784066 0.000000 9 C 4.801427 2.415491 1.394277 0.000000 10 C 4.098868 1.394368 2.417894 1.399496 0.000000 11 H 5.411629 3.872756 1.088711 2.149633 3.401513 12 H 5.865244 3.403624 2.155838 1.088662 2.161657 13 H 4.822368 2.156228 3.405420 2.162319 1.087942 14 S 3.525818 4.448979 4.061084 5.181192 5.339907 15 O 1.988266 3.735646 4.300113 5.127354 4.901709 16 O 4.168651 4.644689 4.391450 5.380282 5.485910 17 H 4.133928 4.360745 2.918343 4.202446 4.791650 18 H 4.911572 4.527586 2.647175 4.009151 4.781369 19 H 1.817820 2.826930 4.452494 4.807597 4.143569 11 12 13 14 15 11 H 0.000000 12 H 2.473723 0.000000 13 H 4.300921 2.493610 0.000000 14 S 4.412849 6.150351 6.385847 0.000000 15 O 4.953452 6.192262 5.856377 1.652470 0.000000 16 O 4.759413 6.307705 6.465051 1.464193 2.581400 17 H 2.944856 4.989395 5.859369 2.420766 2.985361 18 H 2.445384 4.698642 5.844196 2.418376 3.602897 19 H 5.357419 5.874107 4.888109 3.054919 2.057128 16 17 18 19 16 O 0.000000 17 H 3.566370 0.000000 18 H 2.832468 1.768285 0.000000 19 H 3.021694 4.451661 4.561865 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 0.498387 1.692676 0.203511 2 6 0 -0.663369 0.741872 0.097314 3 6 0 -0.559349 -0.648551 0.254668 4 6 0 0.730174 -1.345596 0.540028 5 1 0 -1.998453 2.393614 -0.323474 6 1 0 0.316686 2.474147 0.973030 7 6 0 -1.915783 1.315740 -0.186078 8 6 0 -1.719656 -1.440813 0.151522 9 6 0 -2.958626 -0.862051 -0.120502 10 6 0 -3.057741 0.523023 -0.294674 11 1 0 -1.649868 -2.519660 0.280010 12 1 0 -3.846010 -1.487590 -0.200714 13 1 0 -4.020133 0.979979 -0.515154 14 16 0 2.195620 -0.366252 0.060271 15 8 0 1.715151 1.095015 0.664014 16 8 0 2.242204 -0.358475 -1.403160 17 1 0 0.798279 -1.580293 1.620287 18 1 0 0.773018 -2.321423 0.015008 19 1 0 0.713500 2.171142 -0.774882 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1457266 0.7364893 0.6150623 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 343.0212941774 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.005955 -0.000506 0.002080 Ang= -0.73 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) = -0.774853295283E-01 A.U. after 17 cycles NFock= 16 Conv=0.23D-08 -V/T= 0.9977 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 -0.001613149 0.001282102 0.000580632 2 6 0.000749742 -0.001539555 0.000594251 3 6 -0.002744077 0.001536254 -0.000330740 4 6 0.003410765 -0.000029055 -0.000612473 5 1 -0.000133673 -0.000139186 0.000038524 6 1 0.000049693 -0.000120516 -0.000514864 7 6 0.000856394 0.000904820 0.000119892 8 6 0.001460544 0.000242558 -0.000420742 9 6 -0.001103985 0.000164586 0.000040507 10 6 -0.000480832 -0.000993782 -0.000024620 11 1 -0.000211334 -0.000048906 -0.000043618 12 1 0.000109841 0.000007425 0.000011884 13 1 0.000125264 0.000122358 0.000027694 14 16 -0.008400970 0.007605180 -0.004176297 15 8 0.007415186 -0.007111819 0.004618404 16 8 0.000949481 -0.000239860 0.000169541 17 1 -0.000569333 -0.001252159 0.000049103 18 1 0.000027083 -0.000326695 -0.000003040 19 1 0.000103358 -0.000063752 -0.000124037 ------------------------------------------------------------------- Cartesian Forces: Max 0.008400970 RMS 0.002341323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009699328 RMS 0.001088801 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 15 DE= -3.25D-04 DEPred=-2.40D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 3.8243D+00 6.1399D-01 Trust test= 1.35D+00 RLast= 2.05D-01 DXMaxT set to 2.27D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00423 0.01808 0.01856 0.02012 0.02018 Eigenvalues --- 0.02117 0.02133 0.02154 0.02233 0.02291 Eigenvalues --- 0.03122 0.05488 0.06632 0.07433 0.07867 Eigenvalues --- 0.08237 0.11694 0.12376 0.12659 0.13196 Eigenvalues --- 0.15398 0.16001 0.16003 0.16008 0.19626 Eigenvalues --- 0.21999 0.22247 0.22641 0.23311 0.24149 Eigenvalues --- 0.24953 0.33648 0.33663 0.33687 0.33783 Eigenvalues --- 0.35646 0.37016 0.37225 0.37417 0.38522 Eigenvalues --- 0.39806 0.40235 0.41101 0.42870 0.46183 Eigenvalues --- 0.46724 0.48518 0.59256 0.66676 0.72045 Eigenvalues --- 1.25354 RFO step: Lambda=-1.74056021D-04 EMin= 4.23471716D-03 Quartic linear search produced a step of 0.69648. Iteration 1 RMS(Cart)= 0.01432074 RMS(Int)= 0.00027107 Iteration 2 RMS(Cart)= 0.00022342 RMS(Int)= 0.00015496 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00015496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84401 -0.00020 -0.00182 -0.00026 -0.00217 2.84184 R2 2.10081 -0.00033 -0.00062 -0.00020 -0.00083 2.09998 R3 2.70553 -0.00122 0.00281 -0.00139 0.00125 2.70678 R4 2.09790 0.00015 0.00008 0.00068 0.00077 2.09867 R5 2.65159 0.00133 0.00047 0.00105 0.00156 2.65315 R6 2.65785 0.00022 -0.00280 0.00034 -0.00249 2.65537 R7 2.82207 -0.00158 -0.00030 -0.00215 -0.00226 2.81981 R8 2.66219 0.00029 -0.00387 0.00088 -0.00301 2.65918 R9 3.45195 -0.00034 0.00659 0.00183 0.00853 3.46049 R10 2.09298 -0.00004 -0.00164 0.00051 -0.00113 2.09185 R11 2.09557 -0.00025 -0.00608 -0.00006 -0.00613 2.08943 R12 2.05930 0.00005 -0.00042 0.00013 -0.00029 2.05901 R13 2.63497 -0.00077 0.00167 -0.00045 0.00122 2.63620 R14 2.63480 -0.00085 0.00207 -0.00049 0.00161 2.63641 R15 2.05736 0.00006 -0.00070 0.00024 -0.00047 2.05690 R16 2.64466 0.00032 -0.00410 0.00042 -0.00364 2.64102 R17 2.05727 0.00006 -0.00014 0.00014 0.00001 2.05728 R18 2.05591 0.00012 0.00013 0.00021 0.00033 2.05625 R19 3.12272 0.00970 0.00789 0.01025 0.01801 3.14072 R20 2.76692 0.00000 0.00234 0.00014 0.00247 2.76940 A1 1.94634 0.00016 0.00176 -0.00003 0.00198 1.94833 A2 1.99875 0.00055 -0.00308 0.00411 0.00026 1.99901 A3 1.93872 -0.00035 -0.00097 -0.00175 -0.00263 1.93609 A4 1.78207 -0.00050 -0.00006 -0.00001 0.00006 1.78213 A5 1.91638 -0.00014 0.00127 -0.00180 -0.00058 1.91580 A6 1.87413 0.00027 0.00128 -0.00053 0.00110 1.87523 A7 2.16626 0.00008 0.00194 -0.00057 0.00100 2.16727 A8 2.03066 0.00008 -0.00013 0.00057 0.00072 2.03138 A9 2.08624 -0.00016 -0.00182 -0.00002 -0.00175 2.08449 A10 2.15072 0.00023 -0.00319 -0.00062 -0.00391 2.14681 A11 2.08060 -0.00034 0.00194 -0.00043 0.00146 2.08206 A12 2.05183 0.00011 0.00124 0.00104 0.00238 2.05421 A13 1.97393 0.00161 -0.00352 0.00420 0.00045 1.97437 A14 1.91599 0.00013 -0.00274 0.00143 -0.00134 1.91465 A15 1.93224 -0.00032 0.00562 -0.00007 0.00555 1.93780 A16 1.89699 -0.00117 -0.00792 -0.00650 -0.01444 1.88255 A17 1.89277 -0.00085 0.00182 -0.00193 -0.00003 1.89274 A18 1.84724 0.00051 0.00740 0.00263 0.01001 1.85724 A19 2.09040 -0.00019 0.00236 -0.00078 0.00162 2.09202 A20 2.10947 0.00000 0.00062 0.00009 0.00065 2.11012 A21 2.08332 0.00019 -0.00298 0.00068 -0.00227 2.08105 A22 2.10916 0.00010 -0.00067 0.00018 -0.00051 2.10865 A23 2.08961 -0.00026 0.00287 -0.00081 0.00207 2.09168 A24 2.08441 0.00016 -0.00219 0.00062 -0.00156 2.08285 A25 2.09213 0.00020 -0.00042 0.00007 -0.00032 2.09180 A26 2.09461 -0.00001 -0.00295 0.00047 -0.00249 2.09212 A27 2.09645 -0.00019 0.00337 -0.00054 0.00282 2.09926 A28 2.08859 0.00020 0.00032 0.00017 0.00050 2.08909 A29 2.09609 0.00003 -0.00337 0.00050 -0.00287 2.09322 A30 2.09851 -0.00022 0.00304 -0.00068 0.00236 2.10088 A31 1.71619 -0.00145 -0.00651 -0.00042 -0.00755 1.70863 A32 1.86593 -0.00051 0.00598 -0.00013 0.00574 1.87167 A33 1.94951 -0.00058 -0.00906 -0.00421 -0.01305 1.93646 A34 2.09294 -0.00064 -0.02073 0.00041 -0.02085 2.07208 D1 -2.15586 -0.00051 -0.02763 -0.00836 -0.03601 -2.19187 D2 0.99251 -0.00054 -0.02695 -0.00500 -0.03192 0.96059 D3 -0.14322 -0.00068 -0.02850 -0.00572 -0.03439 -0.17761 D4 3.00514 -0.00071 -0.02781 -0.00236 -0.03030 2.97484 D5 1.98346 -0.00019 -0.02983 -0.00476 -0.03478 1.94868 D6 -1.15136 -0.00022 -0.02914 -0.00139 -0.03070 -1.18206 D7 0.76845 -0.00025 0.04417 -0.00404 0.03988 0.80833 D8 2.87459 -0.00010 0.04467 -0.00195 0.04247 2.91706 D9 -1.39313 -0.00038 0.04655 -0.00417 0.04227 -1.35086 D10 -0.00636 -0.00032 0.00496 0.00837 0.01322 0.00686 D11 3.12669 -0.00020 -0.00176 0.00739 0.00562 3.13231 D12 3.12826 -0.00029 0.00425 0.00490 0.00903 3.13729 D13 -0.02188 -0.00018 -0.00246 0.00393 0.00143 -0.02045 D14 0.00913 0.00005 0.00069 -0.00466 -0.00398 0.00516 D15 -3.13277 0.00017 0.00059 -0.00555 -0.00494 -3.13772 D16 -3.12601 0.00003 0.00133 -0.00145 -0.00011 -3.12612 D17 0.01527 0.00014 0.00124 -0.00235 -0.00107 0.01419 D18 -0.37417 -0.00042 -0.00091 -0.00424 -0.00511 -0.37928 D19 1.74767 -0.00072 -0.01561 -0.00869 -0.02426 1.72341 D20 -2.50241 -0.00022 -0.00494 -0.00466 -0.00951 -2.51192 D21 2.77584 -0.00053 0.00571 -0.00327 0.00238 2.77822 D22 -1.38552 -0.00083 -0.00900 -0.00773 -0.01677 -1.40228 D23 0.64760 -0.00033 0.00168 -0.00370 -0.00202 0.64558 D24 0.01437 0.00010 0.00204 -0.00281 -0.00076 0.01361 D25 -3.13315 0.00000 0.00195 -0.00273 -0.00079 -3.13394 D26 -3.13528 0.00020 -0.00430 -0.00374 -0.00799 3.13991 D27 0.00038 0.00011 -0.00439 -0.00366 -0.00802 -0.00764 D28 0.77402 -0.00064 0.01719 -0.00382 0.01344 0.78746 D29 -1.24689 0.00074 0.02784 0.00099 0.02899 -1.21790 D30 -1.35847 -0.00104 0.02891 -0.00379 0.02507 -1.33340 D31 2.90380 0.00034 0.03956 0.00102 0.04062 2.94442 D32 2.92424 -0.00058 0.02334 -0.00247 0.02084 2.94508 D33 0.90333 0.00080 0.03399 0.00233 0.03639 0.93972 D34 -0.00061 -0.00002 0.00045 -0.00044 0.00000 -0.00060 D35 -3.14066 -0.00008 0.00038 0.00005 0.00042 -3.14024 D36 3.14067 0.00010 0.00036 -0.00133 -0.00096 3.13971 D37 0.00062 0.00004 0.00029 -0.00084 -0.00054 0.00008 D38 0.00024 0.00003 -0.00033 0.00003 -0.00028 -0.00005 D39 3.13789 -0.00003 0.00076 0.00030 0.00105 3.13894 D40 -3.13545 0.00012 -0.00025 -0.00004 -0.00027 -3.13571 D41 0.00221 0.00007 0.00084 0.00022 0.00107 0.00327 D42 -0.00716 -0.00007 -0.00092 0.00159 0.00066 -0.00650 D43 3.13290 -0.00002 -0.00085 0.00110 0.00024 3.13313 D44 3.13838 -0.00002 -0.00199 0.00133 -0.00066 3.13771 D45 -0.00476 0.00004 -0.00192 0.00084 -0.00109 -0.00584 D46 -1.02419 0.00105 -0.03661 0.00995 -0.02638 -1.05057 D47 0.93063 -0.00041 -0.03606 0.00825 -0.02764 0.90299 Item Value Threshold Converged? Maximum Force 0.009699 0.000450 NO RMS Force 0.001089 0.000300 NO Maximum Displacement 0.055887 0.001800 NO RMS Displacement 0.014383 0.001200 NO Predicted change in Energy=-1.580864D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.502415 -0.237403 0.175848 2 6 0 1.155750 1.115902 0.118911 3 6 0 0.452224 2.330270 0.079658 4 6 0 -1.037837 2.407331 0.099029 5 1 0 3.113353 0.191754 0.107327 6 1 0 0.873546 -0.835600 1.035686 7 6 0 2.560571 1.130573 0.091785 8 6 0 1.169266 3.540368 0.038926 9 6 0 2.564273 3.544265 0.020892 10 6 0 3.263651 2.334487 0.043464 11 1 0 0.632964 4.487251 0.015538 12 1 0 3.103424 4.489437 -0.013157 13 1 0 4.351530 2.327435 0.021719 14 16 0 -1.845256 0.857875 -0.449232 15 8 0 -0.908994 -0.206776 0.418046 16 8 0 -1.596184 0.723591 -1.887157 17 1 0 -1.386828 2.626966 1.126319 18 1 0 -1.400604 3.235178 -0.537838 19 1 0 0.665908 -0.796947 -0.769424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503835 0.000000 3 C 2.569964 1.403987 0.000000 4 C 3.061518 2.545586 1.492178 0.000000 5 H 2.646860 2.164808 3.414033 4.705447 0.000000 6 H 1.111260 2.174506 3.333802 3.879087 2.633258 7 C 2.472737 1.405159 2.425808 3.818207 1.089583 8 C 3.838619 2.425824 1.407177 2.481671 3.872644 9 C 4.310021 2.809002 2.436799 3.778084 3.398277 10 C 3.775787 2.435958 2.811663 4.302464 2.148947 11 H 4.729174 3.413208 2.165489 2.669197 4.961053 12 H 5.398516 3.897642 3.420450 4.636571 4.299383 13 H 4.627940 3.419103 3.899737 5.390513 2.470130 14 S 2.664942 3.065192 2.779584 1.831210 5.034012 15 O 1.432367 2.470248 2.898969 2.636651 4.053967 16 O 3.095742 3.428025 3.262783 2.663018 5.142038 17 H 3.560511 3.124562 2.136736 1.106959 5.217301 18 H 4.023636 3.384907 2.152471 1.105681 5.482196 19 H 1.110567 2.165196 3.247474 3.731535 2.781405 6 7 8 9 10 6 H 0.000000 7 C 2.757325 0.000000 8 C 4.497786 2.783099 0.000000 9 C 4.803289 2.414736 1.395129 0.000000 10 C 4.092257 1.395015 2.416737 1.397570 0.000000 11 H 5.425064 3.871533 1.088464 2.149234 3.399366 12 H 5.867576 3.404067 2.155089 1.088666 2.161640 13 H 4.809292 2.155208 3.405628 2.162166 1.088118 14 S 3.530541 4.447288 4.064654 5.184752 5.340793 15 O 1.988554 3.732670 4.301626 5.127535 4.899928 16 O 4.132028 4.621737 4.392237 5.376454 5.471771 17 H 4.136045 4.346425 2.924097 4.204118 4.783835 18 H 4.921278 4.529536 2.651420 4.015963 4.785857 19 H 1.817424 2.836682 4.440620 4.803594 4.149089 11 12 13 14 15 11 H 0.000000 12 H 2.470628 0.000000 13 H 4.300299 2.496645 0.000000 14 S 4.419271 6.153685 6.386044 0.000000 15 O 4.957169 6.191918 5.852556 1.661998 0.000000 16 O 4.770165 6.307121 6.449141 1.465502 2.579104 17 H 2.962103 4.992951 5.851377 2.412924 2.959741 18 H 2.451388 4.704755 5.850140 2.420153 3.605890 19 H 5.342284 5.870203 4.896068 3.024384 2.058811 16 17 18 19 16 O 0.000000 17 H 3.570393 0.000000 18 H 2.857794 1.771872 0.000000 19 H 2.945916 4.419360 4.536754 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 0.508743 1.681730 0.198445 2 6 0 -0.658347 0.738759 0.097323 3 6 0 -0.562236 -0.653948 0.246692 4 6 0 0.724037 -1.353752 0.533698 5 1 0 -1.988385 2.397758 -0.309023 6 1 0 0.324700 2.482573 0.946561 7 6 0 -1.908212 1.319127 -0.177422 8 6 0 -1.725148 -1.439427 0.142744 9 6 0 -2.962807 -0.852438 -0.121889 10 6 0 -3.054974 0.532319 -0.286678 11 1 0 -1.662077 -2.519260 0.264134 12 1 0 -3.852255 -1.475114 -0.201572 13 1 0 -4.014660 0.998169 -0.501124 14 16 0 2.196859 -0.375502 0.057095 15 8 0 1.715147 1.084647 0.688093 16 8 0 2.231316 -0.327793 -1.407225 17 1 0 0.796891 -1.571432 1.616595 18 1 0 0.769230 -2.329283 0.015212 19 1 0 0.738769 2.135571 -0.788711 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1492949 0.7367771 0.6160761 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 343.1289151725 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003271 -0.000212 0.001125 Ang= -0.40 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) = -0.777057448379E-01 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 0.9977 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 -0.002316979 0.000210169 0.000621849 2 6 0.000981269 -0.000732060 0.000567587 3 6 -0.002831633 0.000846904 -0.000016849 4 6 0.001854462 -0.003079884 -0.000758972 5 1 -0.000166609 -0.000318648 0.000077743 6 1 -0.000007625 -0.000174876 -0.000344905 7 6 0.001435581 0.000709829 -0.000007203 8 6 0.001787418 0.000683318 -0.000524755 9 6 -0.001628098 0.001155016 0.000059703 10 6 0.000321779 -0.001752776 -0.000048627 11 1 -0.000395463 0.000001555 -0.000023481 12 1 0.000283521 -0.000053305 -0.000034505 13 1 0.000117798 0.000303009 0.000050023 14 16 -0.005707628 0.006807581 -0.003970000 15 8 0.006461439 -0.004939004 0.003165735 16 8 0.000482990 0.000128968 0.001329888 17 1 -0.000629769 -0.000267283 0.000412728 18 1 -0.000237792 0.000670365 -0.000439174 19 1 0.000195339 -0.000198878 -0.000116785 ------------------------------------------------------------------- Cartesian Forces: Max 0.006807581 RMS 0.001957682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007428836 RMS 0.000906780 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 15 16 DE= -2.20D-04 DEPred=-1.58D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 3.8243D+00 4.3825D-01 Trust test= 1.39D+00 RLast= 1.46D-01 DXMaxT set to 2.27D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00434 0.01803 0.01874 0.02008 0.02018 Eigenvalues --- 0.02072 0.02128 0.02153 0.02220 0.02290 Eigenvalues --- 0.03142 0.05356 0.06667 0.07459 0.07825 Eigenvalues --- 0.08171 0.11584 0.12380 0.12663 0.13172 Eigenvalues --- 0.15589 0.16001 0.16003 0.16008 0.18543 Eigenvalues --- 0.21998 0.22229 0.22332 0.22668 0.24147 Eigenvalues --- 0.24743 0.33648 0.33664 0.33686 0.33782 Eigenvalues --- 0.35690 0.36889 0.37222 0.37414 0.38642 Eigenvalues --- 0.39821 0.40398 0.40850 0.42501 0.46122 Eigenvalues --- 0.47175 0.48495 0.55327 0.62001 0.72752 Eigenvalues --- 1.20922 RFO step: Lambda=-1.07511243D-04 EMin= 4.33967400D-03 Quartic linear search produced a step of 0.74367. Iteration 1 RMS(Cart)= 0.01125914 RMS(Int)= 0.00011448 Iteration 2 RMS(Cart)= 0.00009891 RMS(Int)= 0.00007030 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84184 0.00063 -0.00162 0.00070 -0.00097 2.84087 R2 2.09998 -0.00018 -0.00062 0.00002 -0.00060 2.09938 R3 2.70678 -0.00145 0.00093 -0.00257 -0.00170 2.70508 R4 2.09867 0.00023 0.00057 0.00059 0.00116 2.09983 R5 2.65315 0.00152 0.00116 0.00038 0.00154 2.65469 R6 2.65537 0.00094 -0.00185 0.00114 -0.00073 2.65464 R7 2.81981 -0.00076 -0.00168 -0.00191 -0.00352 2.81629 R8 2.65918 0.00094 -0.00224 0.00123 -0.00101 2.65816 R9 3.46049 -0.00190 0.00634 -0.00107 0.00534 3.46583 R10 2.09185 0.00053 -0.00084 0.00105 0.00021 2.09206 R11 2.08943 0.00083 -0.00456 0.00204 -0.00252 2.08691 R12 2.05901 0.00019 -0.00022 0.00022 0.00001 2.05902 R13 2.63620 -0.00039 0.00091 -0.00115 -0.00023 2.63597 R14 2.63641 -0.00058 0.00120 -0.00146 -0.00025 2.63616 R15 2.05690 0.00020 -0.00035 0.00027 -0.00008 2.05682 R16 2.64102 0.00141 -0.00271 0.00191 -0.00077 2.64025 R17 2.05728 0.00010 0.00001 0.00008 0.00009 2.05737 R18 2.05625 0.00011 0.00025 0.00007 0.00032 2.05656 R19 3.14072 0.00743 0.01339 0.00616 0.01951 3.16023 R20 2.76940 -0.00123 0.00184 -0.00159 0.00025 2.76965 A1 1.94833 0.00028 0.00148 0.00020 0.00178 1.95010 A2 1.99901 0.00017 0.00019 0.00244 0.00227 2.00128 A3 1.93609 -0.00022 -0.00196 -0.00097 -0.00286 1.93323 A4 1.78213 -0.00032 0.00004 -0.00024 -0.00015 1.78198 A5 1.91580 -0.00020 -0.00043 -0.00183 -0.00228 1.91352 A6 1.87523 0.00029 0.00082 0.00033 0.00132 1.87656 A7 2.16727 -0.00054 0.00075 -0.00153 -0.00099 2.16628 A8 2.03138 0.00039 0.00053 0.00081 0.00148 2.03285 A9 2.08449 0.00015 -0.00130 0.00069 -0.00057 2.08392 A10 2.14681 0.00041 -0.00291 0.00047 -0.00251 2.14430 A11 2.08206 -0.00046 0.00109 -0.00078 0.00029 2.08235 A12 2.05421 0.00005 0.00177 0.00032 0.00215 2.05636 A13 1.97437 0.00136 0.00033 0.00328 0.00350 1.97787 A14 1.91465 -0.00009 -0.00100 0.00156 0.00056 1.91521 A15 1.93780 -0.00029 0.00413 -0.00141 0.00271 1.94050 A16 1.88255 -0.00052 -0.01074 -0.00166 -0.01238 1.87017 A17 1.89274 -0.00069 -0.00003 -0.00111 -0.00113 1.89160 A18 1.85724 0.00015 0.00744 -0.00093 0.00647 1.86372 A19 2.09202 -0.00023 0.00121 -0.00128 -0.00006 2.09196 A20 2.11012 -0.00016 0.00048 -0.00039 0.00006 2.11018 A21 2.08105 0.00040 -0.00169 0.00167 0.00000 2.08105 A22 2.10865 0.00013 -0.00038 0.00027 -0.00012 2.10853 A23 2.09168 -0.00042 0.00154 -0.00171 -0.00016 2.09151 A24 2.08285 0.00029 -0.00116 0.00145 0.00029 2.08314 A25 2.09180 0.00024 -0.00024 0.00029 0.00006 2.09187 A26 2.09212 0.00016 -0.00185 0.00130 -0.00056 2.09156 A27 2.09926 -0.00040 0.00209 -0.00159 0.00050 2.09976 A28 2.08909 0.00010 0.00037 -0.00002 0.00036 2.08944 A29 2.09322 0.00026 -0.00213 0.00156 -0.00057 2.09265 A30 2.10088 -0.00036 0.00176 -0.00154 0.00022 2.10109 A31 1.70863 -0.00110 -0.00562 -0.00066 -0.00646 1.70218 A32 1.87167 -0.00054 0.00427 -0.00077 0.00336 1.87504 A33 1.93646 -0.00045 -0.00970 -0.00123 -0.01085 1.92561 A34 2.07208 0.00017 -0.01551 0.00346 -0.01220 2.05988 D1 -2.19187 -0.00033 -0.02678 -0.00394 -0.03072 -2.22258 D2 0.96059 -0.00031 -0.02374 -0.00016 -0.02389 0.93669 D3 -0.17761 -0.00044 -0.02557 -0.00251 -0.02818 -0.20579 D4 2.97484 -0.00043 -0.02254 0.00127 -0.02136 2.95348 D5 1.94868 -0.00011 -0.02587 -0.00103 -0.02699 1.92169 D6 -1.18206 -0.00009 -0.02283 0.00275 -0.02016 -1.20222 D7 0.80833 -0.00031 0.02966 -0.00547 0.02413 0.83247 D8 2.91706 -0.00010 0.03158 -0.00410 0.02739 2.94445 D9 -1.35086 -0.00035 0.03144 -0.00613 0.02528 -1.32558 D10 0.00686 -0.00014 0.00983 0.00730 0.01704 0.02390 D11 3.13231 -0.00006 0.00418 0.00836 0.01250 -3.13838 D12 3.13729 -0.00016 0.00671 0.00341 0.01004 -3.13586 D13 -0.02045 -0.00008 0.00106 0.00447 0.00550 -0.01495 D14 0.00516 -0.00003 -0.00296 -0.00602 -0.00897 -0.00381 D15 -3.13772 0.00005 -0.00368 -0.00574 -0.00939 3.13608 D16 -3.12612 -0.00001 -0.00008 -0.00241 -0.00248 -3.12860 D17 0.01419 0.00007 -0.00080 -0.00213 -0.00290 0.01129 D18 -0.37928 -0.00052 -0.00380 -0.00494 -0.00875 -0.38803 D19 1.72341 -0.00033 -0.01804 -0.00377 -0.02181 1.70160 D20 -2.51192 -0.00038 -0.00707 -0.00481 -0.01185 -2.52376 D21 2.77822 -0.00059 0.00177 -0.00597 -0.00426 2.77396 D22 -1.40228 -0.00041 -0.01247 -0.00480 -0.01731 -1.41960 D23 0.64558 -0.00046 -0.00150 -0.00584 -0.00735 0.63823 D24 0.01361 0.00003 -0.00056 -0.00379 -0.00434 0.00927 D25 -3.13394 -0.00002 -0.00058 -0.00237 -0.00296 -3.13689 D26 3.13991 0.00011 -0.00594 -0.00278 -0.00869 3.13122 D27 -0.00764 0.00007 -0.00596 -0.00137 -0.00731 -0.01495 D28 0.78746 -0.00065 0.00999 -0.00342 0.00663 0.79409 D29 -1.21790 0.00045 0.02156 -0.00158 0.02006 -1.19785 D30 -1.33340 -0.00104 0.01865 -0.00632 0.01231 -1.32109 D31 2.94442 0.00005 0.03021 -0.00448 0.02574 2.97017 D32 2.94508 -0.00061 0.01550 -0.00380 0.01168 2.95676 D33 0.93972 0.00049 0.02706 -0.00197 0.02511 0.96482 D34 -0.00060 -0.00002 0.00000 -0.00099 -0.00099 -0.00159 D35 -3.14024 -0.00006 0.00031 -0.00098 -0.00067 -3.14091 D36 3.13971 0.00006 -0.00071 -0.00071 -0.00141 3.13830 D37 0.00008 0.00002 -0.00040 -0.00070 -0.00109 -0.00102 D38 -0.00005 0.00002 -0.00021 0.00067 0.00046 0.00042 D39 3.13894 -0.00002 0.00078 0.00067 0.00145 3.14039 D40 -3.13571 0.00007 -0.00020 -0.00073 -0.00091 -3.13662 D41 0.00327 0.00003 0.00079 -0.00072 0.00007 0.00335 D42 -0.00650 -0.00003 0.00049 0.00172 0.00220 -0.00429 D43 3.13313 0.00001 0.00018 0.00171 0.00189 3.13502 D44 3.13771 0.00001 -0.00049 0.00171 0.00122 3.13893 D45 -0.00584 0.00005 -0.00081 0.00170 0.00090 -0.00494 D46 -1.05057 0.00065 -0.01962 0.00884 -0.01064 -1.06122 D47 0.90299 -0.00060 -0.02055 0.00730 -0.01311 0.88989 Item Value Threshold Converged? Maximum Force 0.007429 0.000450 NO RMS Force 0.000907 0.000300 NO Maximum Displacement 0.042452 0.001800 NO RMS Displacement 0.011270 0.001200 NO Predicted change in Energy=-1.033352D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.498758 -0.233870 0.169410 2 6 0 1.155031 1.117792 0.121496 3 6 0 0.452685 2.333576 0.076290 4 6 0 -1.035510 2.409116 0.101064 5 1 0 3.111733 0.192553 0.123525 6 1 0 0.881050 -0.847082 1.013222 7 6 0 2.559589 1.131610 0.101038 8 6 0 1.170681 3.542273 0.029713 9 6 0 2.565618 3.544661 0.016893 10 6 0 3.263544 2.334762 0.050072 11 1 0 0.635187 4.489352 -0.001075 12 1 0 3.105361 4.489425 -0.020457 13 1 0 4.351682 2.326378 0.034231 14 16 0 -1.850430 0.860095 -0.446782 15 8 0 -0.908120 -0.205870 0.432100 16 8 0 -1.587515 0.709076 -1.880711 17 1 0 -1.382303 2.613388 1.132379 18 1 0 -1.403546 3.237939 -0.529161 19 1 0 0.649675 -0.779219 -0.786906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503323 0.000000 3 C 2.569547 1.404801 0.000000 4 C 3.056799 2.542912 1.490316 0.000000 5 H 2.647939 2.164429 3.414198 4.702476 0.000000 6 H 1.110943 2.175080 3.343341 3.886908 2.616935 7 C 2.473102 1.404774 2.425774 3.815331 1.089586 8 C 3.838001 2.426268 1.406640 2.481212 3.872610 9 C 4.309579 2.808984 2.436132 3.776860 3.397976 10 C 3.775732 2.435558 2.810982 4.299999 2.148838 11 H 4.728266 3.413602 2.164870 2.670027 4.960977 12 H 5.398142 3.897672 3.419610 4.635651 4.299289 13 H 4.627976 3.418607 3.899230 5.388241 2.469546 14 S 2.663670 3.069551 2.783719 1.834038 5.039238 15 O 1.431466 2.470860 2.902960 2.638932 4.051318 16 O 3.073220 3.420153 3.260563 2.668760 5.134851 17 H 3.545783 3.113962 2.135603 1.107070 5.203325 18 H 4.019977 3.385955 2.151752 1.104347 5.485264 19 H 1.111181 2.163153 3.236264 3.714002 2.799099 6 7 8 9 10 6 H 0.000000 7 C 2.750418 0.000000 8 C 4.507507 2.783064 0.000000 9 C 4.808103 2.414525 1.394998 0.000000 10 C 4.089997 1.394893 2.416314 1.397160 0.000000 11 H 5.437534 3.871457 1.088421 2.149262 3.398990 12 H 5.873190 3.404049 2.154669 1.088713 2.161613 13 H 4.803599 2.154886 3.405464 2.162068 1.088286 14 S 3.536530 4.452201 4.067953 5.188773 5.345487 15 O 1.987456 3.731415 4.304870 5.128912 4.899340 16 O 4.109780 4.615662 4.391398 5.374939 5.468415 17 H 4.136644 4.335648 2.931967 4.206858 4.778380 18 H 4.928054 4.532130 2.651717 4.018273 4.788838 19 H 1.816205 2.843850 4.428725 4.797173 4.150870 11 12 13 14 15 11 H 0.000000 12 H 2.470249 0.000000 13 H 4.300237 2.497014 0.000000 14 S 4.421363 6.157406 6.391209 0.000000 15 O 4.961305 6.193434 5.851162 1.672323 0.000000 16 O 4.771156 6.306717 6.446452 1.465634 2.578333 17 H 2.978964 4.998767 5.845245 2.405604 2.943375 18 H 2.449764 4.706935 5.854144 2.420874 3.609611 19 H 5.326873 5.863143 4.901414 3.008913 2.059473 16 17 18 19 16 O 0.000000 17 H 3.570327 0.000000 18 H 2.873270 1.775171 0.000000 19 H 2.901112 4.395722 4.518816 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 0.513417 1.675744 0.189158 2 6 0 -0.657845 0.737744 0.098164 3 6 0 -0.563897 -0.656445 0.242648 4 6 0 0.720196 -1.354497 0.533979 5 1 0 -1.987107 2.400066 -0.294904 6 1 0 0.329764 2.493615 0.918235 7 6 0 -1.907655 1.320654 -0.169384 8 6 0 -1.727148 -1.439882 0.134439 9 6 0 -2.964422 -0.849867 -0.124510 10 6 0 -3.055409 0.535661 -0.279719 11 1 0 -1.664880 -2.520434 0.249287 12 1 0 -3.854482 -1.471489 -0.206223 13 1 0 -4.015254 1.004361 -0.488003 14 16 0 2.200000 -0.381704 0.056958 15 8 0 1.714006 1.084682 0.697416 16 8 0 2.227717 -0.313887 -1.406844 17 1 0 0.798082 -1.556124 1.619743 18 1 0 0.767257 -2.332801 0.023794 19 1 0 0.749418 2.109051 -0.806468 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1512814 0.7363868 0.6159464 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 343.1444421650 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000980 -0.000070 0.000328 Ang= -0.12 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) = -0.778479491614E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 0.9977 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 -0.002187979 -0.000564614 0.000413102 2 6 0.000796460 0.000062265 0.000375600 3 6 -0.001887183 -0.000086399 0.000130381 4 6 -0.000235168 -0.004660715 -0.000863492 5 1 -0.000142541 -0.000328425 0.000072488 6 1 0.000013027 -0.000185856 -0.000129661 7 6 0.001346666 0.000348921 -0.000033543 8 6 0.001474295 0.000858186 -0.000391312 9 6 -0.001385295 0.001415521 0.000036723 10 6 0.000733906 -0.001657327 -0.000034868 11 1 -0.000386736 0.000058479 -0.000021360 12 1 0.000322061 -0.000081808 -0.000064058 13 1 0.000068115 0.000335562 0.000044172 14 16 -0.002375140 0.005336428 -0.002733637 15 8 0.004372590 -0.002572148 0.001722104 16 8 0.000075276 0.000294151 0.001527824 17 1 -0.000437981 0.000471650 0.000549241 18 1 -0.000380331 0.001140939 -0.000509861 19 1 0.000215960 -0.000184809 -0.000089842 ------------------------------------------------------------------- Cartesian Forces: Max 0.005336428 RMS 0.001452026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004481451 RMS 0.000695500 Search for a local minimum. Step number 17 out of a maximum of 111 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 14 15 16 17 DE= -1.42D-04 DEPred=-1.03D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 3.8243D+00 3.1744D-01 Trust test= 1.38D+00 RLast= 1.06D-01 DXMaxT set to 2.27D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00444 0.01768 0.01854 0.01917 0.02018 Eigenvalues --- 0.02028 0.02127 0.02152 0.02207 0.02290 Eigenvalues --- 0.03146 0.05447 0.06776 0.07493 0.07758 Eigenvalues --- 0.08431 0.11516 0.12405 0.12667 0.12960 Eigenvalues --- 0.15994 0.16001 0.16008 0.16149 0.17613 Eigenvalues --- 0.21527 0.21998 0.22168 0.22668 0.24353 Eigenvalues --- 0.24690 0.33648 0.33669 0.33687 0.33783 Eigenvalues --- 0.35600 0.36775 0.37232 0.37412 0.38874 Eigenvalues --- 0.39821 0.39969 0.40694 0.42558 0.45763 Eigenvalues --- 0.47495 0.48256 0.49132 0.61606 0.72565 Eigenvalues --- 1.11201 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-6.19566396D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.61980 -0.61980 Iteration 1 RMS(Cart)= 0.00796520 RMS(Int)= 0.00003814 Iteration 2 RMS(Cart)= 0.00003620 RMS(Int)= 0.00002508 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84087 0.00095 -0.00060 0.00102 0.00040 2.84126 R2 2.09938 0.00001 -0.00037 0.00022 -0.00016 2.09922 R3 2.70508 -0.00124 -0.00105 -0.00222 -0.00328 2.70179 R4 2.09983 0.00020 0.00072 0.00024 0.00095 2.10078 R5 2.65469 0.00112 0.00095 0.00001 0.00095 2.65564 R6 2.65464 0.00112 -0.00045 0.00119 0.00073 2.65537 R7 2.81629 0.00022 -0.00218 -0.00006 -0.00222 2.81407 R8 2.65816 0.00124 -0.00063 0.00189 0.00126 2.65942 R9 3.46583 -0.00293 0.00331 -0.00306 0.00028 3.46611 R10 2.09206 0.00074 0.00013 0.00108 0.00121 2.09327 R11 2.08691 0.00127 -0.00156 0.00260 0.00104 2.08795 R12 2.05902 0.00021 0.00000 0.00020 0.00020 2.05922 R13 2.63597 -0.00001 -0.00014 -0.00085 -0.00099 2.63497 R14 2.63616 -0.00017 -0.00015 -0.00107 -0.00122 2.63495 R15 2.05682 0.00024 -0.00005 0.00037 0.00032 2.05714 R16 2.64025 0.00163 -0.00048 0.00190 0.00143 2.64168 R17 2.05737 0.00009 0.00006 0.00007 0.00012 2.05749 R18 2.05656 0.00006 0.00020 -0.00005 0.00015 2.05671 R19 3.16023 0.00448 0.01209 0.00236 0.01444 3.17468 R20 2.76965 -0.00151 0.00015 -0.00105 -0.00090 2.76875 A1 1.95010 0.00028 0.00110 -0.00007 0.00105 1.95116 A2 2.00128 -0.00017 0.00141 0.00108 0.00236 2.00364 A3 1.93323 -0.00012 -0.00177 -0.00073 -0.00247 1.93076 A4 1.78198 -0.00010 -0.00009 0.00020 0.00011 1.78209 A5 1.91352 -0.00018 -0.00142 -0.00123 -0.00265 1.91087 A6 1.87656 0.00029 0.00082 0.00076 0.00164 1.87820 A7 2.16628 -0.00074 -0.00061 -0.00146 -0.00216 2.16412 A8 2.03285 0.00043 0.00091 0.00054 0.00150 2.03436 A9 2.08392 0.00031 -0.00035 0.00089 0.00054 2.08446 A10 2.14430 0.00046 -0.00155 0.00106 -0.00053 2.14377 A11 2.08235 -0.00043 0.00018 -0.00094 -0.00076 2.08159 A12 2.05636 -0.00003 0.00133 -0.00009 0.00127 2.05763 A13 1.97787 0.00077 0.00217 0.00145 0.00358 1.98145 A14 1.91521 -0.00024 0.00035 0.00077 0.00113 1.91634 A15 1.94050 -0.00017 0.00168 -0.00158 0.00009 1.94059 A16 1.87017 0.00012 -0.00767 0.00227 -0.00538 1.86479 A17 1.89160 -0.00038 -0.00070 -0.00001 -0.00073 1.89088 A18 1.86372 -0.00015 0.00401 -0.00304 0.00096 1.86467 A19 2.09196 -0.00021 -0.00004 -0.00124 -0.00126 2.09070 A20 2.11018 -0.00019 0.00004 -0.00035 -0.00032 2.10985 A21 2.08105 0.00039 0.00000 0.00158 0.00159 2.08263 A22 2.10853 0.00012 -0.00008 0.00025 0.00017 2.10869 A23 2.09151 -0.00037 -0.00010 -0.00144 -0.00154 2.08998 A24 2.08314 0.00026 0.00018 0.00119 0.00137 2.08451 A25 2.09187 0.00018 0.00004 0.00025 0.00029 2.09215 A26 2.09156 0.00024 -0.00035 0.00153 0.00119 2.09274 A27 2.09976 -0.00042 0.00031 -0.00178 -0.00147 2.09829 A28 2.08944 0.00001 0.00022 -0.00007 0.00015 2.08960 A29 2.09265 0.00034 -0.00036 0.00171 0.00136 2.09400 A30 2.10109 -0.00035 0.00014 -0.00165 -0.00151 2.09958 A31 1.70218 -0.00051 -0.00400 0.00022 -0.00380 1.69838 A32 1.87504 -0.00033 0.00208 -0.00130 0.00072 1.87575 A33 1.92561 -0.00027 -0.00672 0.00033 -0.00639 1.91923 A34 2.05988 0.00051 -0.00756 0.00419 -0.00339 2.05649 D1 -2.22258 -0.00016 -0.01904 -0.00008 -0.01911 -2.24169 D2 0.93669 -0.00013 -0.01481 0.00222 -0.01259 0.92411 D3 -0.20579 -0.00021 -0.01747 0.00084 -0.01666 -0.22245 D4 2.95348 -0.00018 -0.01324 0.00314 -0.01013 2.94335 D5 1.92169 -0.00004 -0.01673 0.00207 -0.01468 1.90701 D6 -1.20222 -0.00001 -0.01250 0.00437 -0.00816 -1.21038 D7 0.83247 -0.00028 0.01496 -0.00607 0.00889 0.84136 D8 2.94445 -0.00010 0.01697 -0.00545 0.01150 2.95595 D9 -1.32558 -0.00023 0.01567 -0.00644 0.00922 -1.31636 D10 0.02390 -0.00002 0.01056 0.00414 0.01466 0.03856 D11 -3.13838 0.00002 0.00775 0.00579 0.01350 -3.12488 D12 -3.13586 -0.00005 0.00622 0.00177 0.00796 -3.12790 D13 -0.01495 -0.00001 0.00341 0.00341 0.00681 -0.00815 D14 -0.00381 -0.00006 -0.00556 -0.00392 -0.00948 -0.01329 D15 3.13608 -0.00003 -0.00582 -0.00429 -0.01011 3.12597 D16 -3.12860 -0.00002 -0.00154 -0.00171 -0.00324 -3.13184 D17 0.01129 0.00001 -0.00180 -0.00207 -0.00386 0.00742 D18 -0.38803 -0.00047 -0.00543 -0.00348 -0.00893 -0.39696 D19 1.70160 0.00003 -0.01352 0.00090 -0.01262 1.68897 D20 -2.52376 -0.00041 -0.00734 -0.00334 -0.01067 -2.53443 D21 2.77396 -0.00051 -0.00264 -0.00510 -0.00777 2.76619 D22 -1.41960 -0.00001 -0.01073 -0.00071 -0.01146 -1.43106 D23 0.63823 -0.00045 -0.00456 -0.00495 -0.00951 0.62872 D24 0.00927 0.00000 -0.00269 -0.00233 -0.00501 0.00427 D25 -3.13689 -0.00003 -0.00183 -0.00227 -0.00410 -3.14099 D26 3.13122 0.00005 -0.00539 -0.00075 -0.00613 3.12509 D27 -0.01495 0.00002 -0.00453 -0.00069 -0.00522 -0.02017 D28 0.79409 -0.00044 0.00411 -0.00270 0.00142 0.79551 D29 -1.19785 0.00015 0.01243 -0.00278 0.00968 -1.18817 D30 -1.32109 -0.00071 0.00763 -0.00613 0.00150 -1.31958 D31 2.97017 -0.00012 0.01596 -0.00621 0.00976 2.97992 D32 2.95676 -0.00041 0.00724 -0.00375 0.00347 2.96023 D33 0.96482 0.00018 0.01556 -0.00382 0.01173 0.97655 D34 -0.00159 -0.00001 -0.00061 -0.00042 -0.00103 -0.00262 D35 -3.14091 -0.00003 -0.00042 -0.00017 -0.00059 -3.14150 D36 3.13830 0.00002 -0.00087 -0.00079 -0.00166 3.13665 D37 -0.00102 0.00000 -0.00068 -0.00054 -0.00122 -0.00223 D38 0.00042 0.00000 0.00029 -0.00018 0.00012 0.00053 D39 3.14039 -0.00003 0.00090 -0.00058 0.00031 3.14070 D40 -3.13662 0.00003 -0.00056 -0.00023 -0.00078 -3.13741 D41 0.00335 0.00000 0.00005 -0.00063 -0.00058 0.00276 D42 -0.00429 0.00000 0.00137 0.00155 0.00291 -0.00138 D43 3.13502 0.00002 0.00117 0.00131 0.00247 3.13749 D44 3.13893 0.00003 0.00075 0.00195 0.00271 -3.14154 D45 -0.00494 0.00005 0.00056 0.00171 0.00227 -0.00267 D46 -1.06122 0.00012 -0.00660 0.00650 -0.00005 -1.06127 D47 0.88989 -0.00055 -0.00812 0.00526 -0.00279 0.88710 Item Value Threshold Converged? Maximum Force 0.004481 0.000450 NO RMS Force 0.000695 0.000300 NO Maximum Displacement 0.029594 0.001800 NO RMS Displacement 0.007969 0.001200 NO Predicted change in Energy=-5.577786D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.497199 -0.232796 0.164454 2 6 0 1.155807 1.118248 0.125384 3 6 0 0.452680 2.333990 0.075764 4 6 0 -1.034318 2.408362 0.104879 5 1 0 3.111809 0.192424 0.139185 6 1 0 0.883948 -0.856165 0.998629 7 6 0 2.560819 1.132102 0.110147 8 6 0 1.171404 3.542719 0.021721 9 6 0 2.565722 3.544931 0.011883 10 6 0 3.264210 2.334810 0.055427 11 1 0 0.634668 4.489025 -0.016369 12 1 0 3.106769 4.488788 -0.031018 13 1 0 4.352495 2.328298 0.044220 14 16 0 -1.855634 0.863325 -0.445148 15 8 0 -0.906584 -0.208065 0.434462 16 8 0 -1.588180 0.708771 -1.877373 17 1 0 -1.379970 2.605127 1.138722 18 1 0 -1.404850 3.240608 -0.520318 19 1 0 0.645176 -0.768546 -0.798312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503532 0.000000 3 C 2.568703 1.405304 0.000000 4 C 3.053655 2.541941 1.489141 0.000000 5 H 2.649083 2.164090 3.414864 4.701269 0.000000 6 H 1.110861 2.175953 3.348845 3.890459 2.607978 7 C 2.474757 1.405162 2.426925 3.814954 1.089692 8 C 3.837895 2.426737 1.407306 2.481711 3.873428 9 C 4.309673 2.808831 2.436269 3.776338 3.399076 10 C 3.776352 2.435216 2.811603 4.299441 2.149432 11 H 4.727281 3.413769 2.164667 2.670088 4.961976 12 H 5.398279 3.897596 3.420343 4.636296 4.299736 13 H 4.630007 3.419009 3.899947 5.387749 2.471897 14 S 2.666255 3.075593 2.786130 1.834184 5.046489 15 O 1.429728 2.471456 2.904876 2.640196 4.049082 16 O 3.066661 3.421720 3.259017 2.669213 5.140332 17 H 3.539317 3.109313 2.135884 1.107710 5.195796 18 H 4.018860 3.387965 2.151206 1.104897 5.488768 19 H 1.111685 2.161932 3.229055 3.705294 2.808317 6 7 8 9 10 6 H 0.000000 7 C 2.748545 0.000000 8 C 4.515215 2.783768 0.000000 9 C 4.813697 2.414833 1.394355 0.000000 10 C 4.091161 1.394367 2.416613 1.397917 0.000000 11 H 5.446413 3.872336 1.088591 2.149670 3.400042 12 H 5.879594 3.403722 2.154870 1.088778 2.161453 13 H 4.804427 2.155304 3.405094 2.161897 1.088363 14 S 3.542096 4.459333 4.069408 5.191173 5.350574 15 O 1.986032 3.731502 4.307757 5.130347 4.899531 16 O 4.102661 4.619917 4.387839 5.372894 5.470411 17 H 4.138296 4.331002 2.938755 4.209689 4.776505 18 H 4.932478 4.535395 2.649936 4.017623 4.790832 19 H 1.814851 2.847359 4.419998 4.790720 4.149582 11 12 13 14 15 11 H 0.000000 12 H 2.472144 0.000000 13 H 4.300540 2.495037 0.000000 14 S 4.419407 6.159621 6.397382 0.000000 15 O 4.964006 6.195490 5.851781 1.679966 0.000000 16 O 4.763897 6.303975 6.450349 1.465158 2.578709 17 H 2.990330 5.004727 5.842578 2.401828 2.938388 18 H 2.443797 4.706599 5.856452 2.420812 3.612924 19 H 5.315411 5.855574 4.903521 3.006955 2.059570 16 17 18 19 16 O 0.000000 17 H 3.568802 0.000000 18 H 2.878439 1.776758 0.000000 19 H 2.886990 4.385771 4.511452 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 0.513626 1.674839 0.179923 2 6 0 -0.659984 0.738464 0.099614 3 6 0 -0.563632 -0.656214 0.242680 4 6 0 0.719972 -1.350623 0.538821 5 1 0 -1.991367 2.400729 -0.284549 6 1 0 0.331519 2.503825 0.896604 7 6 0 -1.911472 1.320734 -0.163484 8 6 0 -1.726007 -1.441393 0.129136 9 6 0 -2.963611 -0.852541 -0.127408 10 6 0 -3.057493 0.534356 -0.275311 11 1 0 -1.660458 -2.522425 0.239147 12 1 0 -3.853257 -1.474320 -0.213184 13 1 0 -4.019361 1.000900 -0.479469 14 16 0 2.203061 -0.384274 0.058355 15 8 0 1.712585 1.090867 0.695284 16 8 0 2.227346 -0.314092 -1.404919 17 1 0 0.800454 -1.542454 1.626822 18 1 0 0.767549 -2.333414 0.036172 19 1 0 0.748110 2.095628 -0.821975 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1511147 0.7359192 0.6153483 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 343.1036367401 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000685 -0.000043 -0.000263 Ang= 0.08 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) = -0.779258709599E-01 A.U. after 16 cycles NFock= 15 Conv=0.24D-08 -V/T= 0.9977 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 -0.001439340 -0.000806641 0.000122865 2 6 0.000361435 0.000589140 0.000170097 3 6 -0.000624340 -0.000546385 0.000128112 4 6 -0.001599832 -0.004517855 -0.000859209 5 1 -0.000080703 -0.000211822 0.000055195 6 1 0.000033676 -0.000146678 0.000025709 7 6 0.000864598 0.000074093 -0.000044183 8 6 0.000776672 0.000588613 -0.000207151 9 6 -0.000848399 0.001059888 0.000017561 10 6 0.000674180 -0.001080160 -0.000014549 11 1 -0.000240143 0.000044449 -0.000003762 12 1 0.000222507 -0.000070938 -0.000056157 13 1 0.000016758 0.000231268 0.000032169 14 16 0.000165499 0.003838862 -0.001432033 15 8 0.002213394 -0.000914011 0.000833726 16 8 -0.000177013 0.000258389 0.001171653 17 1 -0.000152064 0.000712751 0.000433341 18 1 -0.000320962 0.001000021 -0.000311521 19 1 0.000154077 -0.000102984 -0.000061862 ------------------------------------------------------------------- Cartesian Forces: Max 0.004517855 RMS 0.001024204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003157853 RMS 0.000496444 Search for a local minimum. Step number 18 out of a maximum of 111 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 14 15 16 17 18 DE= -7.79D-05 DEPred=-5.58D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 6.11D-02 DXNew= 3.8243D+00 1.8321D-01 Trust test= 1.40D+00 RLast= 6.11D-02 DXMaxT set to 2.27D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00432 0.01582 0.01817 0.01911 0.02018 Eigenvalues --- 0.02029 0.02127 0.02152 0.02203 0.02291 Eigenvalues --- 0.03137 0.05550 0.06793 0.07475 0.07699 Eigenvalues --- 0.08578 0.11697 0.12409 0.12628 0.12747 Eigenvalues --- 0.15748 0.16001 0.16003 0.16011 0.18159 Eigenvalues --- 0.20983 0.21998 0.22107 0.22669 0.24447 Eigenvalues --- 0.24785 0.33645 0.33667 0.33688 0.33784 Eigenvalues --- 0.34372 0.36565 0.37247 0.37400 0.37833 Eigenvalues --- 0.39044 0.39833 0.40794 0.42149 0.44110 Eigenvalues --- 0.46477 0.47903 0.48549 0.61564 0.70428 Eigenvalues --- 0.95769 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-3.48515173D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.87244 -2.90133 1.02889 Iteration 1 RMS(Cart)= 0.00734539 RMS(Int)= 0.00004583 Iteration 2 RMS(Cart)= 0.00003019 RMS(Int)= 0.00004024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84126 0.00080 0.00174 0.00046 0.00223 2.84350 R2 2.09922 0.00011 0.00033 0.00008 0.00041 2.09963 R3 2.70179 -0.00077 -0.00440 -0.00045 -0.00481 2.69698 R4 2.10078 0.00012 0.00059 0.00003 0.00063 2.10141 R5 2.65564 0.00043 0.00020 -0.00058 -0.00037 2.65527 R6 2.65537 0.00082 0.00212 0.00012 0.00225 2.65762 R7 2.81407 0.00065 -0.00054 0.00034 -0.00024 2.81383 R8 2.65942 0.00085 0.00340 -0.00059 0.00282 2.66224 R9 3.46611 -0.00316 -0.00498 -0.00241 -0.00744 3.45867 R10 2.09327 0.00058 0.00205 0.00012 0.00217 2.09544 R11 2.08795 0.00104 0.00454 0.00008 0.00462 2.09258 R12 2.05922 0.00014 0.00037 -0.00002 0.00035 2.05957 R13 2.63497 0.00013 -0.00162 -0.00015 -0.00178 2.63319 R14 2.63495 0.00003 -0.00202 -0.00025 -0.00228 2.63267 R15 2.05714 0.00016 0.00068 -0.00014 0.00054 2.05768 R16 2.64168 0.00118 0.00347 0.00028 0.00375 2.64543 R17 2.05749 0.00005 0.00014 -0.00004 0.00010 2.05759 R18 2.05671 0.00002 -0.00005 -0.00003 -0.00008 2.05663 R19 3.17468 0.00209 0.00697 0.00154 0.00853 3.18320 R20 2.76875 -0.00120 -0.00194 -0.00037 -0.00231 2.76643 A1 1.95116 0.00022 0.00015 0.00052 0.00062 1.95178 A2 2.00364 -0.00037 0.00209 -0.00148 0.00080 2.00445 A3 1.93076 -0.00004 -0.00169 -0.00026 -0.00200 1.92876 A4 1.78209 0.00004 0.00037 0.00020 0.00055 1.78265 A5 1.91087 -0.00011 -0.00261 0.00010 -0.00250 1.90837 A6 1.87820 0.00026 0.00172 0.00101 0.00262 1.88082 A7 2.16412 -0.00058 -0.00303 -0.00035 -0.00326 2.16086 A8 2.03436 0.00029 0.00130 0.00022 0.00144 2.03580 A9 2.08446 0.00029 0.00160 0.00012 0.00168 2.08614 A10 2.14377 0.00039 0.00158 0.00012 0.00175 2.14552 A11 2.08159 -0.00025 -0.00172 0.00023 -0.00149 2.08010 A12 2.05763 -0.00014 0.00017 -0.00038 -0.00024 2.05739 A13 1.98145 0.00026 0.00310 -0.00102 0.00213 1.98358 A14 1.91634 -0.00028 0.00154 -0.00114 0.00036 1.91671 A15 1.94059 -0.00007 -0.00261 0.00018 -0.00242 1.93817 A16 1.86479 0.00045 0.00266 0.00183 0.00446 1.86925 A17 1.89088 -0.00012 -0.00019 0.00152 0.00134 1.89222 A18 1.86467 -0.00026 -0.00487 -0.00132 -0.00616 1.85851 A19 2.09070 -0.00011 -0.00231 0.00011 -0.00221 2.08849 A20 2.10985 -0.00015 -0.00067 -0.00022 -0.00087 2.10898 A21 2.08263 0.00026 0.00297 0.00012 0.00308 2.08572 A22 2.10869 0.00008 0.00044 -0.00009 0.00035 2.10904 A23 2.08998 -0.00023 -0.00271 -0.00007 -0.00278 2.08720 A24 2.08451 0.00015 0.00227 0.00017 0.00244 2.08695 A25 2.09215 0.00009 0.00047 0.00006 0.00052 2.09268 A26 2.09274 0.00019 0.00280 0.00002 0.00282 2.09557 A27 2.09829 -0.00028 -0.00327 -0.00009 -0.00335 2.09494 A28 2.08960 -0.00005 -0.00008 -0.00009 -0.00017 2.08942 A29 2.09400 0.00026 0.00313 0.00010 0.00323 2.09723 A30 2.09958 -0.00021 -0.00305 -0.00001 -0.00306 2.09653 A31 1.69838 -0.00003 -0.00047 -0.00105 -0.00148 1.69690 A32 1.87575 -0.00004 -0.00212 0.00071 -0.00130 1.87446 A33 1.91923 -0.00008 -0.00080 -0.00050 -0.00134 1.91789 A34 2.05649 0.00040 0.00620 -0.00284 0.00338 2.05987 D1 -2.24169 -0.00004 -0.00418 -0.00458 -0.00876 -2.25046 D2 0.92411 -0.00002 0.00101 -0.00392 -0.00290 0.92120 D3 -0.22245 -0.00008 -0.00220 -0.00494 -0.00707 -0.22952 D4 2.94335 -0.00007 0.00300 -0.00428 -0.00121 2.94213 D5 1.90701 -0.00003 0.00028 -0.00490 -0.00457 1.90244 D6 -1.21038 -0.00002 0.00547 -0.00423 0.00129 -1.20909 D7 0.84136 -0.00020 -0.00818 0.00657 -0.00160 0.83976 D8 2.95595 -0.00010 -0.00664 0.00656 -0.00004 2.95591 D9 -1.31636 -0.00010 -0.00873 0.00716 -0.00157 -1.31793 D10 0.03856 0.00000 0.00991 0.00207 0.01204 0.05060 D11 -3.12488 0.00002 0.01242 0.00095 0.01340 -3.11148 D12 -3.12790 -0.00001 0.00458 0.00139 0.00602 -3.12188 D13 -0.00815 0.00000 0.00709 0.00027 0.00738 -0.00077 D14 -0.01329 -0.00005 -0.00852 -0.00150 -0.01005 -0.02333 D15 3.12597 -0.00003 -0.00926 -0.00053 -0.00982 3.11615 D16 -3.13184 -0.00002 -0.00352 -0.00086 -0.00438 -3.13622 D17 0.00742 0.00000 -0.00425 0.00011 -0.00416 0.00326 D18 -0.39696 -0.00034 -0.00771 -0.00168 -0.00938 -0.40634 D19 1.68897 0.00021 -0.00120 -0.00082 -0.00202 1.68696 D20 -2.53443 -0.00033 -0.00780 -0.00306 -0.01087 -2.54530 D21 2.76619 -0.00035 -0.01016 -0.00059 -0.01071 2.75548 D22 -1.43106 0.00020 -0.00365 0.00028 -0.00334 -1.43440 D23 0.62872 -0.00034 -0.01024 -0.00196 -0.01219 0.61653 D24 0.00427 0.00000 -0.00491 -0.00042 -0.00534 -0.00108 D25 -3.14099 -0.00001 -0.00463 0.00055 -0.00408 3.13811 D26 3.12509 0.00002 -0.00253 -0.00148 -0.00403 3.12106 D27 -0.02017 0.00001 -0.00224 -0.00050 -0.00276 -0.02293 D28 0.79551 -0.00016 -0.00416 0.00325 -0.00095 0.79456 D29 -1.18817 -0.00005 -0.00252 0.00401 0.00145 -1.18672 D30 -1.31958 -0.00028 -0.00985 0.00403 -0.00584 -1.32542 D31 2.97992 -0.00017 -0.00821 0.00480 -0.00344 2.97649 D32 2.96023 -0.00015 -0.00551 0.00390 -0.00159 2.95864 D33 0.97655 -0.00004 -0.00387 0.00467 0.00081 0.97736 D34 -0.00262 0.00000 -0.00092 -0.00034 -0.00126 -0.00389 D35 -3.14150 -0.00002 -0.00041 -0.00081 -0.00123 3.14046 D36 3.13665 0.00001 -0.00165 0.00062 -0.00105 3.13560 D37 -0.00223 0.00000 -0.00115 0.00015 -0.00101 -0.00324 D38 0.00053 -0.00001 -0.00026 0.00019 -0.00007 0.00047 D39 3.14070 -0.00003 -0.00090 0.00033 -0.00057 3.14014 D40 -3.13741 0.00001 -0.00053 -0.00078 -0.00132 -3.13872 D41 0.00276 -0.00001 -0.00117 -0.00064 -0.00182 0.00095 D42 -0.00138 0.00001 0.00319 0.00019 0.00338 0.00200 D43 3.13749 0.00002 0.00269 0.00067 0.00336 3.14085 D44 -3.14154 0.00003 0.00382 0.00005 0.00388 -3.13767 D45 -0.00267 0.00004 0.00333 0.00053 0.00385 0.00118 D46 -1.06127 -0.00026 0.01085 -0.00620 0.00458 -1.05669 D47 0.88710 -0.00034 0.00826 -0.00602 0.00213 0.88923 Item Value Threshold Converged? Maximum Force 0.003158 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.027608 0.001800 NO RMS Displacement 0.007349 0.001200 NO Predicted change in Energy=-2.097323D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.497303 -0.234524 0.160910 2 6 0 1.157745 1.117147 0.129824 3 6 0 0.452085 2.331073 0.077278 4 6 0 -1.034731 2.405103 0.109956 5 1 0 3.113486 0.191297 0.153794 6 1 0 0.883131 -0.863858 0.991310 7 6 0 2.563972 1.131830 0.118201 8 6 0 1.170723 3.541184 0.014800 9 6 0 2.563840 3.544837 0.006024 10 6 0 3.265231 2.334488 0.059179 11 1 0 0.630554 4.485598 -0.029440 12 1 0 3.106588 4.487431 -0.043911 13 1 0 4.353524 2.333125 0.051821 14 16 0 -1.858767 0.867882 -0.444775 15 8 0 -0.904385 -0.211071 0.428430 16 8 0 -1.593221 0.721168 -1.876928 17 1 0 -1.378591 2.604049 1.145210 18 1 0 -1.404911 3.244063 -0.510790 19 1 0 0.649593 -0.764867 -0.804555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504714 0.000000 3 C 2.567358 1.405110 0.000000 4 C 3.052434 2.542868 1.489017 0.000000 5 H 2.650620 2.163954 3.415780 4.702187 0.000000 6 H 1.111076 2.177603 3.350946 3.891155 2.605622 7 C 2.477876 1.406351 2.428976 3.817323 1.089879 8 C 3.838074 2.426799 1.408798 2.482692 3.874970 9 C 4.310236 2.808221 2.436761 3.776176 3.401496 10 C 3.777776 2.434831 2.813206 4.300841 2.150639 11 H 4.725837 3.413174 2.164536 2.668532 4.963824 12 H 5.398812 3.897048 3.422126 4.637918 4.300686 13 H 4.634130 3.420189 3.901523 5.389050 2.476998 14 S 2.670808 3.080851 2.784512 1.830249 5.053647 15 O 1.427181 2.470973 2.902726 2.638708 4.047297 16 O 3.071876 3.428070 3.254841 2.663692 5.153415 17 H 3.541937 3.110448 2.136907 1.108860 5.194520 18 H 4.021214 3.391366 2.151234 1.107344 5.493356 19 H 1.112016 2.161772 3.225133 3.704320 2.811308 6 7 8 9 10 6 H 0.000000 7 C 2.751421 0.000000 8 C 4.521137 2.785107 0.000000 9 C 4.819975 2.415613 1.393149 0.000000 10 C 4.095447 1.393425 2.417653 1.399900 0.000000 11 H 5.451826 3.873972 1.088879 2.150322 3.402447 12 H 5.886572 3.403052 2.155551 1.088831 2.161240 13 H 4.811130 2.156389 3.404556 2.161785 1.088319 14 S 3.546727 4.466232 4.066394 5.189292 5.353527 15 O 1.984485 3.732174 4.307735 5.129703 4.899175 16 O 4.107483 4.629410 4.378414 5.366541 5.473195 17 H 4.143121 4.331971 2.941947 4.210177 4.776736 18 H 4.936239 4.539734 2.645452 4.013545 4.791911 19 H 1.813690 2.848471 4.414181 4.784864 4.146516 11 12 13 14 15 11 H 0.000000 12 H 2.476077 0.000000 13 H 4.301192 2.490993 0.000000 14 S 4.411019 6.157643 6.402039 0.000000 15 O 4.962295 6.195718 5.853237 1.684479 0.000000 16 O 4.746505 6.295465 6.456180 1.463933 2.580356 17 H 2.992773 5.007790 5.841750 2.402686 2.943390 18 H 2.432329 4.702931 5.857125 2.420037 3.615329 19 H 5.307404 5.848250 4.904084 3.014495 2.059561 16 17 18 19 16 O 0.000000 17 H 3.567159 0.000000 18 H 2.875202 1.775569 0.000000 19 H 2.896290 4.389158 4.514288 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 0.510953 1.678661 0.171321 2 6 0 -0.663591 0.740725 0.101414 3 6 0 -0.560706 -0.653143 0.245911 4 6 0 0.723973 -1.343033 0.547280 5 1 0 -1.999820 2.400185 -0.277247 6 1 0 0.331068 2.513757 0.881775 7 6 0 -1.918329 1.319724 -0.159770 8 6 0 -1.720751 -1.443567 0.126593 9 6 0 -2.959393 -0.859837 -0.130098 10 6 0 -3.060133 0.529098 -0.273028 11 1 0 -1.648095 -2.524683 0.234136 12 1 0 -3.847688 -1.482874 -0.221251 13 1 0 -4.025838 0.988822 -0.474290 14 16 0 2.204493 -0.383566 0.060151 15 8 0 1.710304 1.100508 0.685268 16 8 0 2.226662 -0.325333 -1.402455 17 1 0 0.802298 -1.532602 1.637004 18 1 0 0.769785 -2.332444 0.052125 19 1 0 0.738527 2.093727 -0.834915 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488813 0.7360994 0.6149374 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 343.0655677399 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001919 -0.000105 -0.000758 Ang= 0.24 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) = -0.779859673786E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9977 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 0.000028566 -0.000369361 -0.000099745 2 6 -0.000115104 0.000403931 -0.000062997 3 6 0.000498438 -0.000447570 -0.000001097 4 6 -0.001744019 -0.002288973 -0.000635127 5 1 -0.000000386 0.000012651 -0.000004108 6 1 0.000047408 -0.000018258 0.000062018 7 6 0.000006555 -0.000097739 0.000023867 8 6 -0.000093854 0.000145581 0.000065520 9 6 0.000093114 0.000093265 -0.000006204 10 6 0.000120652 0.000006491 0.000003323 11 1 0.000022386 0.000022822 -0.000007430 12 1 0.000009560 -0.000012702 -0.000015887 13 1 -0.000025078 0.000006548 -0.000002089 14 16 0.001133717 0.002249422 -0.000018089 15 8 0.000138940 -0.000211275 0.000495746 16 8 -0.000166475 -0.000018983 0.000082925 17 1 0.000097306 0.000310100 0.000080796 18 1 -0.000067329 0.000189060 0.000060168 19 1 0.000015604 0.000024990 -0.000021591 ------------------------------------------------------------------- Cartesian Forces: Max 0.002288973 RMS 0.000536291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002166806 RMS 0.000247201 Search for a local minimum. Step number 19 out of a maximum of 111 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 14 15 16 17 18 19 DE= -6.01D-05 DEPred=-2.10D-05 R= 2.87D+00 TightC=F SS= 1.41D+00 RLast= 4.39D-02 DXNew= 3.8243D+00 1.3169D-01 Trust test= 2.87D+00 RLast= 4.39D-02 DXMaxT set to 2.27D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00393 0.01589 0.01814 0.01913 0.02019 Eigenvalues --- 0.02033 0.02129 0.02153 0.02201 0.02292 Eigenvalues --- 0.03136 0.05468 0.06565 0.07158 0.07589 Eigenvalues --- 0.07969 0.11760 0.12363 0.12652 0.13072 Eigenvalues --- 0.14998 0.16000 0.16001 0.16009 0.18661 Eigenvalues --- 0.21550 0.22000 0.22204 0.22667 0.23944 Eigenvalues --- 0.24816 0.30739 0.33650 0.33670 0.33689 Eigenvalues --- 0.33785 0.36316 0.36994 0.37259 0.37435 Eigenvalues --- 0.39095 0.39845 0.40812 0.41317 0.44166 Eigenvalues --- 0.46427 0.47535 0.48522 0.61353 0.69090 Eigenvalues --- 0.80769 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-8.78148730D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08363 -2.57448 2.22717 -0.73631 Iteration 1 RMS(Cart)= 0.00241461 RMS(Int)= 0.00002812 Iteration 2 RMS(Cart)= 0.00000360 RMS(Int)= 0.00002797 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84350 0.00012 0.00112 -0.00014 0.00096 2.84445 R2 2.09963 0.00007 0.00023 -0.00007 0.00016 2.09979 R3 2.69698 0.00008 -0.00157 0.00058 -0.00101 2.69597 R4 2.10141 0.00001 0.00011 -0.00006 0.00005 2.10146 R5 2.65527 -0.00019 -0.00068 0.00000 -0.00069 2.65458 R6 2.65762 0.00007 0.00081 -0.00029 0.00051 2.65813 R7 2.81383 0.00056 0.00047 0.00114 0.00162 2.81546 R8 2.66224 0.00020 0.00043 0.00085 0.00128 2.66352 R9 3.45867 -0.00217 -0.00453 -0.00192 -0.00642 3.45225 R10 2.09544 0.00010 0.00070 0.00012 0.00083 2.09627 R11 2.09258 0.00013 0.00160 -0.00016 0.00145 2.09402 R12 2.05957 -0.00001 0.00009 -0.00010 -0.00001 2.05956 R13 2.63319 0.00009 -0.00062 0.00025 -0.00037 2.63282 R14 2.63267 0.00014 -0.00084 0.00046 -0.00037 2.63230 R15 2.05768 0.00001 0.00005 0.00011 0.00016 2.05784 R16 2.64543 0.00006 0.00136 -0.00043 0.00094 2.64637 R17 2.05759 -0.00001 -0.00001 0.00000 -0.00001 2.05758 R18 2.05663 -0.00003 -0.00007 -0.00004 -0.00012 2.05651 R19 3.18320 0.00055 0.00207 0.00109 0.00316 3.18636 R20 2.76643 -0.00011 -0.00098 0.00101 0.00003 2.76646 A1 1.95178 0.00007 0.00041 -0.00027 0.00017 1.95195 A2 2.00445 -0.00032 -0.00098 -0.00014 -0.00125 2.00319 A3 1.92876 0.00002 -0.00058 -0.00029 -0.00084 1.92792 A4 1.78265 0.00008 0.00032 0.00049 0.00083 1.78347 A5 1.90837 0.00000 -0.00044 0.00022 -0.00023 1.90813 A6 1.88082 0.00016 0.00137 0.00008 0.00151 1.88233 A7 2.16086 -0.00009 -0.00104 0.00012 -0.00101 2.15985 A8 2.03580 0.00002 0.00041 -0.00001 0.00046 2.03626 A9 2.08614 0.00007 0.00060 -0.00010 0.00052 2.08667 A10 2.14552 0.00012 0.00084 -0.00019 0.00061 2.14613 A11 2.08010 -0.00002 -0.00026 -0.00003 -0.00030 2.07980 A12 2.05739 -0.00010 -0.00057 0.00021 -0.00033 2.05706 A13 1.98358 0.00000 -0.00045 0.00000 -0.00048 1.98309 A14 1.91671 -0.00015 -0.00088 -0.00060 -0.00146 1.91524 A15 1.93817 0.00000 -0.00077 0.00020 -0.00058 1.93759 A16 1.86925 0.00028 0.00374 0.00040 0.00416 1.87342 A17 1.89222 0.00000 0.00170 0.00031 0.00200 1.89422 A18 1.85851 -0.00012 -0.00333 -0.00032 -0.00369 1.85482 A19 2.08849 0.00000 -0.00055 -0.00002 -0.00056 2.08792 A20 2.10898 0.00001 -0.00042 0.00023 -0.00020 2.10878 A21 2.08572 -0.00001 0.00097 -0.00022 0.00076 2.08648 A22 2.10904 -0.00001 0.00004 -0.00011 -0.00008 2.10896 A23 2.08720 0.00003 -0.00084 0.00054 -0.00031 2.08689 A24 2.08695 -0.00003 0.00081 -0.00042 0.00039 2.08733 A25 2.09268 -0.00003 0.00019 -0.00012 0.00007 2.09275 A26 2.09557 0.00003 0.00088 -0.00001 0.00087 2.09644 A27 2.09494 0.00000 -0.00107 0.00013 -0.00094 2.09400 A28 2.08942 -0.00002 -0.00016 0.00014 -0.00001 2.08941 A29 2.09723 0.00002 0.00106 -0.00019 0.00087 2.09810 A30 2.09653 0.00001 -0.00090 0.00004 -0.00086 2.09567 A31 1.69690 0.00019 -0.00069 0.00023 -0.00048 1.69642 A32 1.87446 0.00024 0.00000 0.00016 0.00009 1.87455 A33 1.91789 0.00004 0.00008 -0.00060 -0.00050 1.91739 A34 2.05987 -0.00005 -0.00026 -0.00072 -0.00100 2.05887 D1 -2.25046 0.00001 -0.00362 -0.00094 -0.00455 -2.25501 D2 0.92120 -0.00001 -0.00197 -0.00150 -0.00347 0.91773 D3 -0.22952 -0.00005 -0.00358 -0.00059 -0.00421 -0.23373 D4 2.94213 -0.00007 -0.00193 -0.00115 -0.00313 2.93901 D5 1.90244 -0.00006 -0.00294 -0.00082 -0.00378 1.89865 D6 -1.20909 -0.00008 -0.00129 -0.00138 -0.00270 -1.21179 D7 0.83976 -0.00008 0.00278 0.00048 0.00326 0.84302 D8 2.95591 -0.00011 0.00298 0.00041 0.00335 2.95927 D9 -1.31793 -0.00001 0.00316 0.00090 0.00406 -1.31387 D10 0.05060 -0.00006 0.00375 -0.00004 0.00366 0.05426 D11 -3.11148 -0.00006 0.00360 -0.00078 0.00279 -3.10869 D12 -3.12188 -0.00004 0.00204 0.00054 0.00255 -3.11933 D13 -0.00077 -0.00004 0.00189 -0.00020 0.00168 0.00091 D14 -0.02333 0.00002 -0.00336 0.00136 -0.00198 -0.02531 D15 3.11615 0.00003 -0.00250 -0.00019 -0.00266 3.11349 D16 -3.13622 0.00001 -0.00174 0.00082 -0.00092 -3.13713 D17 0.00326 0.00002 -0.00088 -0.00073 -0.00160 0.00167 D18 -0.40634 -0.00011 -0.00330 -0.00002 -0.00334 -0.40968 D19 1.68696 0.00014 0.00058 0.00006 0.00063 1.68758 D20 -2.54530 -0.00010 -0.00459 -0.00059 -0.00517 -2.55047 D21 2.75548 -0.00011 -0.00316 0.00071 -0.00248 2.75300 D22 -1.43440 0.00013 0.00072 0.00080 0.00148 -1.43292 D23 0.61653 -0.00011 -0.00445 0.00015 -0.00431 0.61222 D24 -0.00108 0.00003 -0.00152 0.00111 -0.00040 -0.00148 D25 3.13811 0.00000 -0.00048 -0.00075 -0.00124 3.13687 D26 3.12106 0.00004 -0.00163 0.00040 -0.00122 3.11985 D27 -0.02293 0.00001 -0.00060 -0.00146 -0.00205 -0.02498 D28 0.79456 0.00011 0.00173 0.00039 0.00215 0.79671 D29 -1.18672 -0.00008 0.00191 0.00091 0.00286 -1.18386 D30 -1.32542 0.00010 0.00050 0.00087 0.00137 -1.32405 D31 2.97649 -0.00008 0.00068 0.00139 0.00208 2.97857 D32 2.95864 0.00010 0.00169 0.00089 0.00257 2.96121 D33 0.97736 -0.00008 0.00187 0.00141 0.00327 0.98063 D34 -0.00389 0.00001 -0.00056 0.00076 0.00020 -0.00368 D35 3.14046 0.00000 -0.00094 0.00137 0.00042 3.14088 D36 3.13560 0.00002 0.00030 -0.00079 -0.00048 3.13512 D37 -0.00324 0.00001 -0.00009 -0.00017 -0.00026 -0.00350 D38 0.00047 -0.00001 0.00010 -0.00109 -0.00099 -0.00053 D39 3.14014 -0.00002 -0.00002 -0.00133 -0.00135 3.13878 D40 -3.13872 0.00002 -0.00093 0.00077 -0.00015 -3.13888 D41 0.00095 0.00001 -0.00105 0.00053 -0.00051 0.00043 D42 0.00200 -0.00001 0.00095 0.00015 0.00109 0.00309 D43 3.14085 0.00000 0.00134 -0.00046 0.00087 -3.14146 D44 -3.13767 0.00000 0.00106 0.00039 0.00145 -3.13622 D45 0.00118 0.00001 0.00145 -0.00022 0.00123 0.00241 D46 -1.05669 -0.00031 -0.00279 -0.00065 -0.00339 -1.06008 D47 0.88923 0.00005 -0.00319 -0.00054 -0.00364 0.88559 Item Value Threshold Converged? Maximum Force 0.002167 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.008112 0.001800 NO RMS Displacement 0.002415 0.001200 NO Predicted change in Energy=-5.732213D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.497015 -0.235435 0.159756 2 6 0 1.158007 1.116575 0.130620 3 6 0 0.451658 2.329629 0.076981 4 6 0 -1.035990 2.403657 0.110984 5 1 0 3.113692 0.190956 0.158087 6 1 0 0.884142 -0.867032 0.987943 7 6 0 2.564513 1.131611 0.120732 8 6 0 1.170128 3.540550 0.013038 9 6 0 2.563048 3.544676 0.004433 10 6 0 3.265192 2.334317 0.060418 11 1 0 0.629226 4.484542 -0.033241 12 1 0 3.106284 4.486856 -0.047872 13 1 0 4.353431 2.334373 0.053976 14 16 0 -1.858160 0.869943 -0.445017 15 8 0 -0.903666 -0.210413 0.429553 16 8 0 -1.590197 0.723783 -1.876793 17 1 0 -1.377439 2.604877 1.147064 18 1 0 -1.406210 3.245634 -0.507011 19 1 0 0.648497 -0.763139 -0.807312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505221 0.000000 3 C 2.566799 1.404744 0.000000 4 C 3.052423 2.543735 1.489876 0.000000 5 H 2.651190 2.163846 3.415689 4.702991 0.000000 6 H 1.111160 2.178233 3.351944 3.892732 2.603630 7 C 2.478887 1.406621 2.429263 3.818614 1.089874 8 C 3.838315 2.426855 1.409474 2.483763 3.875340 9 C 4.310667 2.808155 2.437123 3.777082 3.402096 10 C 3.778399 2.434759 2.813587 4.302038 2.150927 11 H 4.725770 3.413160 2.165024 2.669050 4.964279 12 H 5.399205 3.896978 3.422902 4.639330 4.300841 13 H 4.635412 3.420473 3.901844 5.390167 2.478311 14 S 2.671041 3.080495 2.781802 1.826849 5.054114 15 O 1.426647 2.469970 2.900521 2.636732 4.046474 16 O 3.069867 3.425875 3.250407 2.660898 5.152787 17 H 3.543406 3.110738 2.136922 1.109297 5.193781 18 H 4.023019 3.393328 2.152158 1.108109 5.495719 19 H 1.112043 2.161629 3.222722 3.702615 2.814157 6 7 8 9 10 6 H 0.000000 7 C 2.751412 0.000000 8 C 4.523163 2.785479 0.000000 9 C 4.821740 2.415866 1.392952 0.000000 10 C 4.096136 1.393231 2.417961 1.400396 0.000000 11 H 5.454094 3.874428 1.088962 2.150450 3.403022 12 H 5.888543 3.402883 2.155900 1.088827 2.161111 13 H 4.812198 2.156692 3.404402 2.161657 1.088257 14 S 3.548334 4.466383 4.063556 5.186837 5.352438 15 O 1.984743 3.731576 4.306255 5.128306 4.898090 16 O 4.106063 4.627963 4.373217 5.361519 5.470047 17 H 4.146592 4.331611 2.941360 4.209070 4.775776 18 H 4.939090 4.542003 2.644796 4.013229 4.793169 19 H 1.813632 2.849993 4.412121 4.783482 4.146599 11 12 13 14 15 11 H 0.000000 12 H 2.477103 0.000000 13 H 4.301225 2.489765 0.000000 14 S 4.407037 6.155119 6.401360 0.000000 15 O 4.960498 6.194511 5.852696 1.686150 0.000000 16 O 4.740024 6.289881 6.453571 1.463950 2.581333 17 H 2.992151 5.007344 5.840453 2.403292 2.943662 18 H 2.429475 4.702557 5.858204 2.419093 3.615794 19 H 5.304499 5.846359 4.905398 3.013560 2.060230 16 17 18 19 16 O 0.000000 17 H 3.567561 0.000000 18 H 2.875741 1.774080 0.000000 19 H 2.892487 4.389481 4.514672 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 0.511349 1.679718 0.168848 2 6 0 -0.663655 0.741351 0.101603 3 6 0 -0.558938 -0.652015 0.246077 4 6 0 0.726673 -1.341249 0.549214 5 1 0 -2.001255 2.400123 -0.274600 6 1 0 0.331293 2.517523 0.876193 7 6 0 -1.919343 1.319588 -0.158148 8 6 0 -1.718627 -1.444069 0.126116 9 6 0 -2.957639 -0.861602 -0.130592 10 6 0 -3.060113 0.527878 -0.271853 11 1 0 -1.644324 -2.525270 0.232522 12 1 0 -3.845579 -1.484862 -0.223622 13 1 0 -4.026761 0.985817 -0.472319 14 16 0 2.203646 -0.383945 0.059829 15 8 0 1.709157 1.101821 0.685194 16 8 0 2.223149 -0.326171 -1.402851 17 1 0 0.801987 -1.530923 1.639576 18 1 0 0.771237 -2.333357 0.057643 19 1 0 0.738370 2.091260 -0.838989 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1478922 0.7367038 0.6153083 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 343.0902340186 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000279 -0.000127 -0.000169 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780007703545E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 0.9977 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 0.000391077 -0.000099029 -0.000072874 2 6 -0.000190281 0.000127962 -0.000064956 3 6 0.000436469 0.000144583 0.000040734 4 6 -0.000860752 -0.001034393 -0.000359723 5 1 0.000033506 0.000047044 0.000001434 6 1 -0.000008992 0.000030344 0.000027301 7 6 -0.000115866 -0.000066084 -0.000033382 8 6 -0.000306717 -0.000165679 0.000028514 9 6 0.000166547 -0.000159295 -0.000002445 10 6 -0.000060317 0.000203355 0.000003624 11 1 0.000068715 -0.000032309 0.000019942 12 1 -0.000059491 0.000013667 0.000015115 13 1 -0.000008095 -0.000059625 0.000000744 14 16 0.000854568 0.001268892 0.000066024 15 8 -0.000262783 -0.000104539 0.000259204 16 8 -0.000156266 -0.000102128 0.000002260 17 1 0.000083552 0.000056970 -0.000013642 18 1 0.000048823 -0.000085443 0.000082714 19 1 -0.000053698 0.000015708 -0.000000589 ------------------------------------------------------------------- Cartesian Forces: Max 0.001268892 RMS 0.000301843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001200762 RMS 0.000142583 Search for a local minimum. Step number 20 out of a maximum of 111 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 14 15 16 17 18 19 20 DE= -1.48D-05 DEPred=-5.73D-06 R= 2.58D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 3.8243D+00 6.1553D-02 Trust test= 2.58D+00 RLast= 2.05D-02 DXMaxT set to 2.27D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00392 0.01736 0.01832 0.01915 0.02018 Eigenvalues --- 0.02030 0.02135 0.02153 0.02204 0.02292 Eigenvalues --- 0.03145 0.05342 0.05989 0.06790 0.07539 Eigenvalues --- 0.07809 0.11346 0.12415 0.12653 0.13077 Eigenvalues --- 0.15466 0.16001 0.16002 0.16008 0.17696 Eigenvalues --- 0.21495 0.21755 0.22005 0.22650 0.23572 Eigenvalues --- 0.24669 0.27618 0.33652 0.33674 0.33691 Eigenvalues --- 0.33784 0.35904 0.36804 0.37241 0.37494 Eigenvalues --- 0.39001 0.39786 0.40430 0.40762 0.42762 Eigenvalues --- 0.45775 0.47308 0.48478 0.54851 0.62734 Eigenvalues --- 0.73753 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.55882134D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56135 -0.18437 -1.37003 1.52058 -0.52754 Iteration 1 RMS(Cart)= 0.00122347 RMS(Int)= 0.00002102 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00002091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84445 -0.00005 0.00048 -0.00008 0.00038 2.84483 R2 2.09979 0.00000 0.00008 -0.00011 -0.00003 2.09975 R3 2.69597 0.00021 -0.00002 0.00038 0.00035 2.69632 R4 2.10146 -0.00001 -0.00007 0.00000 -0.00007 2.10138 R5 2.65458 -0.00016 -0.00066 0.00008 -0.00059 2.65399 R6 2.65813 -0.00007 0.00002 0.00001 0.00003 2.65816 R7 2.81546 0.00009 0.00117 -0.00016 0.00103 2.81649 R8 2.66352 -0.00028 -0.00001 -0.00040 -0.00040 2.66312 R9 3.45225 -0.00120 -0.00386 -0.00104 -0.00488 3.44736 R10 2.09627 -0.00003 0.00019 0.00010 0.00029 2.09655 R11 2.09402 -0.00013 0.00019 -0.00007 0.00013 2.09415 R12 2.05956 -0.00002 -0.00007 0.00000 -0.00007 2.05949 R13 2.63282 0.00000 -0.00001 0.00004 0.00003 2.63285 R14 2.63230 0.00003 0.00001 0.00004 0.00005 2.63235 R15 2.05784 -0.00006 -0.00007 -0.00011 -0.00018 2.05766 R16 2.64637 -0.00016 0.00011 -0.00015 -0.00004 2.64633 R17 2.05758 -0.00002 -0.00004 -0.00002 -0.00006 2.05752 R18 2.05651 -0.00001 -0.00007 0.00003 -0.00004 2.05646 R19 3.18636 0.00014 0.00094 0.00043 0.00136 3.18772 R20 2.76646 -0.00002 0.00017 -0.00017 0.00000 2.76646 A1 1.95195 0.00003 0.00022 -0.00011 0.00013 1.95208 A2 2.00319 -0.00020 -0.00155 0.00024 -0.00142 2.00178 A3 1.92792 0.00007 -0.00027 0.00037 0.00012 1.92804 A4 1.78347 0.00004 0.00048 -0.00005 0.00043 1.78390 A5 1.90813 0.00002 0.00036 0.00016 0.00051 1.90864 A6 1.88233 0.00006 0.00090 -0.00064 0.00031 1.88264 A7 2.15985 0.00004 -0.00017 0.00018 -0.00006 2.15979 A8 2.03626 -0.00001 0.00009 0.00003 0.00016 2.03641 A9 2.08667 -0.00003 0.00009 -0.00019 -0.00008 2.08658 A10 2.14613 -0.00001 0.00021 -0.00022 -0.00003 2.14610 A11 2.07980 0.00008 0.00018 0.00023 0.00041 2.08021 A12 2.05706 -0.00007 -0.00041 -0.00001 -0.00039 2.05667 A13 1.98309 0.00006 -0.00118 0.00072 -0.00048 1.98261 A14 1.91524 -0.00006 -0.00151 -0.00014 -0.00163 1.91361 A15 1.93759 -0.00005 0.00010 -0.00034 -0.00025 1.93734 A16 1.87342 0.00007 0.00283 -0.00030 0.00256 1.87597 A17 1.89422 -0.00002 0.00175 -0.00013 0.00161 1.89583 A18 1.85482 0.00000 -0.00193 0.00016 -0.00180 1.85303 A19 2.08792 0.00006 0.00008 0.00017 0.00025 2.08817 A20 2.10878 -0.00001 -0.00009 0.00000 -0.00010 2.10868 A21 2.08648 -0.00005 0.00001 -0.00016 -0.00015 2.08633 A22 2.10896 -0.00001 -0.00014 -0.00007 -0.00022 2.10874 A23 2.08689 0.00005 0.00022 0.00014 0.00035 2.08725 A24 2.08733 -0.00004 -0.00007 -0.00006 -0.00013 2.08720 A25 2.09275 -0.00001 -0.00001 0.00002 0.00001 2.09275 A26 2.09644 -0.00005 0.00008 -0.00025 -0.00018 2.09626 A27 2.09400 0.00007 -0.00006 0.00024 0.00017 2.09417 A28 2.08941 -0.00002 -0.00004 0.00002 -0.00001 2.08940 A29 2.09810 -0.00005 0.00006 -0.00023 -0.00018 2.09793 A30 2.09567 0.00007 -0.00002 0.00021 0.00019 2.09586 A31 1.69642 0.00011 -0.00046 0.00025 -0.00024 1.69618 A32 1.87455 0.00028 0.00062 0.00060 0.00118 1.87572 A33 1.91739 0.00003 -0.00017 0.00046 0.00031 1.91770 A34 2.05887 -0.00013 -0.00235 0.00053 -0.00185 2.05702 D1 -2.25501 0.00004 -0.00308 0.00167 -0.00142 -2.25643 D2 0.91773 0.00001 -0.00315 0.00115 -0.00200 0.91573 D3 -0.23373 -0.00003 -0.00335 0.00168 -0.00171 -0.23544 D4 2.93901 -0.00006 -0.00342 0.00116 -0.00230 2.93671 D5 1.89865 -0.00006 -0.00351 0.00129 -0.00224 1.89641 D6 -1.21179 -0.00008 -0.00357 0.00076 -0.00283 -1.21462 D7 0.84302 -0.00001 0.00513 -0.00197 0.00315 0.84617 D8 2.95927 -0.00006 0.00489 -0.00202 0.00285 2.96211 D9 -1.31387 -0.00001 0.00586 -0.00212 0.00373 -1.31013 D10 0.05426 -0.00008 0.00103 -0.00123 -0.00024 0.05403 D11 -3.10869 -0.00006 -0.00020 -0.00092 -0.00113 -3.10982 D12 -3.11933 -0.00006 0.00109 -0.00069 0.00037 -3.11896 D13 0.00091 -0.00004 -0.00014 -0.00038 -0.00052 0.00039 D14 -0.02531 0.00003 -0.00021 0.00058 0.00038 -0.02493 D15 3.11349 0.00005 -0.00012 0.00101 0.00091 3.11440 D16 -3.13713 0.00000 -0.00026 0.00007 -0.00018 -3.13731 D17 0.00167 0.00003 -0.00016 0.00050 0.00036 0.00202 D18 -0.40968 -0.00002 -0.00116 0.00067 -0.00050 -0.41019 D19 1.68758 0.00007 0.00062 0.00067 0.00128 1.68886 D20 -2.55047 0.00000 -0.00265 0.00057 -0.00207 -2.55254 D21 2.75300 -0.00004 0.00004 0.00035 0.00037 2.75337 D22 -1.43292 0.00004 0.00182 0.00035 0.00216 -1.43076 D23 0.61222 -0.00002 -0.00145 0.00026 -0.00120 0.61101 D24 -0.00148 0.00002 0.00045 -0.00006 0.00039 -0.00109 D25 3.13687 0.00002 0.00028 0.00043 0.00071 3.13759 D26 3.11985 0.00004 -0.00070 0.00023 -0.00046 3.11939 D27 -0.02498 0.00003 -0.00087 0.00073 -0.00013 -0.02512 D28 0.79671 0.00012 0.00294 -0.00071 0.00223 0.79894 D29 -1.18386 -0.00003 0.00312 -0.00148 0.00167 -1.18219 D30 -1.32405 0.00011 0.00357 -0.00078 0.00280 -1.32125 D31 2.97857 -0.00004 0.00376 -0.00154 0.00223 2.98080 D32 2.96121 0.00009 0.00355 -0.00075 0.00279 2.96399 D33 0.98063 -0.00006 0.00374 -0.00151 0.00222 0.98285 D34 -0.00368 0.00000 0.00014 -0.00018 -0.00003 -0.00371 D35 3.14088 -0.00001 0.00001 -0.00027 -0.00026 3.14062 D36 3.13512 0.00002 0.00024 0.00025 0.00050 3.13562 D37 -0.00350 0.00001 0.00010 0.00016 0.00027 -0.00323 D38 -0.00053 0.00001 -0.00045 0.00039 -0.00006 -0.00059 D39 3.13878 0.00001 -0.00052 0.00059 0.00007 3.13885 D40 -3.13888 0.00001 -0.00029 -0.00011 -0.00039 -3.13927 D41 0.00043 0.00001 -0.00035 0.00010 -0.00026 0.00018 D42 0.00309 -0.00001 0.00016 -0.00027 -0.00011 0.00298 D43 -3.14146 0.00000 0.00030 -0.00018 0.00012 -3.14135 D44 -3.13622 -0.00001 0.00022 -0.00047 -0.00025 -3.13647 D45 0.00241 0.00000 0.00036 -0.00038 -0.00002 0.00239 D46 -1.06008 -0.00018 -0.00574 0.00156 -0.00415 -1.06422 D47 0.88559 0.00019 -0.00539 0.00246 -0.00287 0.88272 Item Value Threshold Converged? Maximum Force 0.001201 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.005327 0.001800 NO RMS Displacement 0.001224 0.001200 NO Predicted change in Energy=-3.215488D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.496791 -0.235864 0.159785 2 6 0 1.157933 1.116277 0.129908 3 6 0 0.451717 2.329038 0.076046 4 6 0 -1.036474 2.403035 0.110233 5 1 0 3.113945 0.191051 0.157981 6 1 0 0.885095 -0.867789 0.987146 7 6 0 2.564454 1.131468 0.120283 8 6 0 1.169566 3.540114 0.012785 9 6 0 2.562513 3.544549 0.004607 10 6 0 3.264904 2.334349 0.060424 11 1 0 0.628646 4.484013 -0.032993 12 1 0 3.105376 4.486937 -0.047111 13 1 0 4.353121 2.334452 0.054434 14 16 0 -1.856703 0.871224 -0.445397 15 8 0 -0.903501 -0.208802 0.432372 16 8 0 -1.587562 0.722865 -1.876726 17 1 0 -1.376064 2.605884 1.146769 18 1 0 -1.406468 3.246245 -0.506336 19 1 0 0.645881 -0.763087 -0.807872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505419 0.000000 3 C 2.566664 1.404433 0.000000 4 C 3.052399 2.543925 1.490421 0.000000 5 H 2.651746 2.163981 3.415430 4.703310 0.000000 6 H 1.111142 2.178489 3.352256 3.893545 2.603157 7 C 2.479191 1.406636 2.428949 3.818857 1.089837 8 C 3.838261 2.426693 1.409261 2.483759 3.875296 9 C 4.310778 2.808033 2.436807 3.777157 3.401992 10 C 3.778666 2.434718 2.813236 4.302214 2.150821 11 H 4.725652 3.412965 2.164974 2.669009 4.964142 12 H 5.399294 3.896822 3.422515 4.639216 4.300788 13 H 4.635613 3.420361 3.901468 5.390320 2.477992 14 S 2.670360 3.078808 2.779555 1.824266 5.053122 15 O 1.426833 2.469176 2.899003 2.634986 4.046609 16 O 3.067745 3.423316 3.248348 2.659826 5.150439 17 H 3.543621 3.110317 2.136322 1.109449 5.193197 18 H 4.023828 3.393777 2.152507 1.108177 5.496331 19 H 1.112004 2.161860 3.221839 3.701022 2.816840 6 7 8 9 10 6 H 0.000000 7 C 2.751131 0.000000 8 C 4.523263 2.785471 0.000000 9 C 4.821601 2.415853 1.392978 0.000000 10 C 4.095850 1.393246 2.417970 1.400376 0.000000 11 H 5.454194 3.874327 1.088869 2.150314 3.402887 12 H 5.888329 3.402910 2.155788 1.088794 2.161169 13 H 4.811600 2.156580 3.404464 2.161734 1.088234 14 S 3.548775 4.464790 4.060938 5.184461 5.350462 15 O 1.985224 3.731010 4.304421 5.126781 4.897097 16 O 4.104384 4.625391 4.371373 5.359518 5.467710 17 H 4.147857 4.330734 2.939207 4.206901 4.774145 18 H 4.940346 4.542374 2.644201 4.012837 4.793171 19 H 1.813912 2.851619 4.411946 4.784279 4.148171 11 12 13 14 15 11 H 0.000000 12 H 2.476773 0.000000 13 H 4.301159 2.490054 0.000000 14 S 4.404462 6.152580 6.399436 0.000000 15 O 4.958483 6.192816 5.851756 1.686869 0.000000 16 O 4.738899 6.288037 6.451225 1.463950 2.582222 17 H 2.989661 5.004700 5.838701 2.403133 2.942131 18 H 2.428541 4.701803 5.858216 2.418088 3.615452 19 H 5.304036 5.847275 4.907336 3.010862 2.060588 16 17 18 19 16 O 0.000000 17 H 3.568194 0.000000 18 H 2.877188 1.773060 0.000000 19 H 2.887692 4.388490 4.514178 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 0.512125 1.679979 0.168846 2 6 0 -0.662984 0.741470 0.100970 3 6 0 -0.558232 -0.651601 0.245230 4 6 0 0.727864 -1.341014 0.548582 5 1 0 -2.001137 2.400105 -0.274648 6 1 0 0.331333 2.518496 0.875131 7 6 0 -1.918800 1.319613 -0.158454 8 6 0 -1.717545 -1.443960 0.126168 9 6 0 -2.956785 -0.861700 -0.130046 10 6 0 -3.059520 0.527715 -0.271553 11 1 0 -1.643257 -2.525016 0.233100 12 1 0 -3.844577 -1.485222 -0.222337 13 1 0 -4.026240 0.985664 -0.471521 14 16 0 2.202206 -0.384584 0.059191 15 8 0 1.708347 1.100786 0.687924 16 8 0 2.221465 -0.324338 -1.403392 17 1 0 0.800822 -1.531264 1.639159 18 1 0 0.771452 -2.333966 0.058480 19 1 0 0.741078 2.089963 -0.839145 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1477153 0.7372230 0.6157467 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 343.1273421044 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000170 -0.000037 0.000001 Ang= -0.02 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) = -0.780062891377E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9977 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 0.000277542 0.000054995 -0.000013987 2 6 -0.000003566 -0.000201040 -0.000046016 3 6 0.000020803 0.000309613 0.000068016 4 6 -0.000156803 -0.000322719 -0.000124561 5 1 0.000018027 0.000020431 -0.000011994 6 1 -0.000029921 0.000041526 -0.000008722 7 6 -0.000114930 -0.000045537 -0.000006723 8 6 -0.000147969 -0.000066253 0.000020990 9 6 0.000171982 -0.000135570 -0.000008244 10 6 -0.000061233 0.000183219 -0.000000640 11 1 0.000034031 0.000001836 0.000002156 12 1 -0.000033366 0.000020391 0.000012251 13 1 0.000005825 -0.000039914 -0.000006723 14 16 0.000220248 0.000571396 0.000076620 15 8 -0.000140911 -0.000104360 0.000053003 16 8 -0.000052578 -0.000120792 -0.000024828 17 1 -0.000015322 -0.000064853 0.000000260 18 1 0.000044047 -0.000102263 -0.000001166 19 1 -0.000035905 -0.000000106 0.000020308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000571396 RMS 0.000129398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000410373 RMS 0.000063332 Search for a local minimum. Step number 21 out of a maximum of 111 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 14 15 16 17 18 19 20 21 DE= -5.52D-06 DEPred=-3.22D-06 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-02 DXNew= 3.8243D+00 4.0923D-02 Trust test= 1.72D+00 RLast= 1.36D-02 DXMaxT set to 2.27D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00416 0.01570 0.01810 0.01910 0.02019 Eigenvalues --- 0.02030 0.02141 0.02153 0.02203 0.02292 Eigenvalues --- 0.03132 0.05485 0.06484 0.06786 0.07503 Eigenvalues --- 0.07721 0.10993 0.12410 0.12534 0.12657 Eigenvalues --- 0.15505 0.15997 0.16002 0.16003 0.18324 Eigenvalues --- 0.20296 0.21839 0.22004 0.22655 0.23654 Eigenvalues --- 0.24447 0.25151 0.33652 0.33666 0.33689 Eigenvalues --- 0.33790 0.34690 0.36596 0.37243 0.37640 Eigenvalues --- 0.37756 0.39147 0.40434 0.40786 0.42406 Eigenvalues --- 0.45005 0.47346 0.48036 0.48768 0.62467 Eigenvalues --- 0.71010 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-7.53530361D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40419 -0.45509 -0.02071 0.11769 -0.04608 Iteration 1 RMS(Cart)= 0.00084218 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84483 -0.00009 -0.00004 -0.00012 -0.00016 2.84467 R2 2.09975 -0.00004 -0.00006 -0.00008 -0.00014 2.09961 R3 2.69632 0.00014 0.00039 0.00013 0.00051 2.69684 R4 2.10138 -0.00002 -0.00003 -0.00005 -0.00009 2.10130 R5 2.65399 0.00010 -0.00013 0.00031 0.00018 2.65417 R6 2.65816 -0.00008 -0.00014 -0.00013 -0.00027 2.65789 R7 2.81649 -0.00004 0.00025 0.00005 0.00029 2.81678 R8 2.66312 -0.00009 -0.00037 0.00008 -0.00029 2.66283 R9 3.44736 -0.00041 -0.00110 -0.00055 -0.00165 3.44571 R10 2.09655 -0.00001 -0.00003 0.00012 0.00009 2.09665 R11 2.09415 -0.00009 -0.00031 0.00009 -0.00021 2.09394 R12 2.05949 -0.00001 -0.00004 0.00000 -0.00004 2.05945 R13 2.63285 0.00004 0.00011 0.00011 0.00022 2.63307 R14 2.63235 0.00007 0.00015 0.00015 0.00030 2.63264 R15 2.05766 -0.00002 -0.00010 0.00003 -0.00007 2.05759 R16 2.64633 -0.00013 -0.00027 -0.00013 -0.00040 2.64593 R17 2.05752 0.00000 -0.00003 0.00002 -0.00001 2.05752 R18 2.05646 0.00001 0.00000 0.00002 0.00002 2.05648 R19 3.18772 0.00006 0.00044 0.00003 0.00047 3.18819 R20 2.76646 0.00003 0.00012 0.00003 0.00015 2.76662 A1 1.95208 0.00000 0.00005 -0.00014 -0.00009 1.95199 A2 2.00178 -0.00006 -0.00046 0.00023 -0.00023 2.00155 A3 1.92804 0.00005 0.00012 0.00021 0.00033 1.92837 A4 1.78390 0.00000 0.00010 -0.00013 -0.00003 1.78387 A5 1.90864 0.00001 0.00027 0.00006 0.00034 1.90898 A6 1.88264 0.00000 -0.00006 -0.00027 -0.00033 1.88231 A7 2.15979 0.00003 0.00016 0.00008 0.00024 2.16003 A8 2.03641 0.00001 0.00001 -0.00001 0.00000 2.03641 A9 2.08658 -0.00004 -0.00016 -0.00007 -0.00022 2.08636 A10 2.14610 -0.00008 -0.00019 -0.00022 -0.00041 2.14569 A11 2.08021 0.00002 0.00025 -0.00001 0.00024 2.08045 A12 2.05667 0.00007 -0.00007 0.00024 0.00017 2.05685 A13 1.98261 0.00011 -0.00016 0.00049 0.00033 1.98294 A14 1.91361 0.00002 -0.00056 0.00012 -0.00044 1.91317 A15 1.93734 -0.00006 0.00011 -0.00025 -0.00015 1.93719 A16 1.87597 -0.00008 0.00025 -0.00037 -0.00012 1.87586 A17 1.89583 -0.00005 0.00042 -0.00017 0.00025 1.89607 A18 1.85303 0.00005 -0.00005 0.00017 0.00012 1.85314 A19 2.08817 0.00002 0.00023 -0.00001 0.00022 2.08839 A20 2.10868 0.00001 0.00002 0.00006 0.00007 2.10876 A21 2.08633 -0.00003 -0.00025 -0.00005 -0.00029 2.08604 A22 2.10874 -0.00001 -0.00010 -0.00002 -0.00013 2.10861 A23 2.08725 0.00004 0.00029 0.00010 0.00039 2.08764 A24 2.08720 -0.00003 -0.00019 -0.00008 -0.00026 2.08694 A25 2.09275 0.00000 -0.00003 -0.00001 -0.00003 2.09272 A26 2.09626 -0.00004 -0.00026 -0.00007 -0.00033 2.09593 A27 2.09417 0.00004 0.00029 0.00007 0.00036 2.09453 A28 2.08940 0.00002 0.00001 0.00005 0.00007 2.08947 A29 2.09793 -0.00005 -0.00028 -0.00010 -0.00038 2.09754 A30 2.09586 0.00003 0.00027 0.00005 0.00032 2.09617 A31 1.69618 0.00001 -0.00014 0.00020 0.00006 1.69624 A32 1.87572 0.00019 0.00060 0.00029 0.00088 1.87660 A33 1.91770 -0.00004 -0.00005 0.00009 0.00004 1.91774 A34 2.05702 -0.00005 -0.00109 0.00043 -0.00067 2.05636 D1 -2.25643 0.00003 -0.00059 0.00147 0.00088 -2.25555 D2 0.91573 0.00002 -0.00100 0.00122 0.00021 0.91594 D3 -0.23544 -0.00002 -0.00074 0.00136 0.00062 -0.23482 D4 2.93671 -0.00003 -0.00115 0.00111 -0.00004 2.93667 D5 1.89641 -0.00002 -0.00106 0.00134 0.00027 1.89668 D6 -1.21462 -0.00003 -0.00147 0.00108 -0.00039 -1.21501 D7 0.84617 0.00002 0.00163 -0.00132 0.00031 0.84648 D8 2.96211 -0.00002 0.00151 -0.00145 0.00006 2.96217 D9 -1.31013 -0.00001 0.00184 -0.00155 0.00029 -1.30984 D10 0.05403 -0.00006 -0.00047 -0.00121 -0.00168 0.05235 D11 -3.10982 -0.00003 -0.00094 -0.00057 -0.00151 -3.11132 D12 -3.11896 -0.00005 -0.00004 -0.00095 -0.00099 -3.11995 D13 0.00039 -0.00002 -0.00051 -0.00031 -0.00082 -0.00043 D14 -0.02493 0.00002 0.00054 0.00071 0.00125 -0.02368 D15 3.11440 0.00003 0.00074 0.00034 0.00108 3.11549 D16 -3.13731 0.00001 0.00014 0.00047 0.00061 -3.13671 D17 0.00202 0.00001 0.00034 0.00010 0.00044 0.00246 D18 -0.41019 0.00002 0.00023 0.00080 0.00103 -0.40916 D19 1.68886 0.00000 0.00005 0.00073 0.00078 1.68965 D20 -2.55254 0.00004 -0.00029 0.00086 0.00057 -2.55198 D21 2.75337 -0.00001 0.00068 0.00017 0.00086 2.75423 D22 -1.43076 -0.00002 0.00051 0.00010 0.00061 -1.43015 D23 0.61101 0.00001 0.00017 0.00023 0.00040 0.61141 D24 -0.00109 0.00001 0.00033 0.00025 0.00058 -0.00051 D25 3.13759 0.00000 0.00045 -0.00009 0.00037 3.13795 D26 3.11939 0.00003 -0.00012 0.00085 0.00074 3.12012 D27 -0.02512 0.00003 0.00001 0.00051 0.00052 -0.02460 D28 0.79894 0.00004 0.00093 -0.00063 0.00030 0.79924 D29 -1.18219 0.00003 0.00087 -0.00088 -0.00001 -1.18221 D30 -1.32125 0.00001 0.00155 -0.00082 0.00073 -1.32052 D31 2.98080 0.00000 0.00149 -0.00108 0.00042 2.98122 D32 2.96399 0.00002 0.00127 -0.00074 0.00053 2.96452 D33 0.98285 0.00001 0.00121 -0.00100 0.00022 0.98307 D34 -0.00371 0.00000 0.00002 0.00017 0.00019 -0.00352 D35 3.14062 0.00000 -0.00007 0.00030 0.00023 3.14084 D36 3.13562 0.00001 0.00023 -0.00020 0.00003 3.13565 D37 -0.00323 0.00000 0.00014 -0.00008 0.00006 -0.00317 D38 -0.00059 0.00000 0.00003 0.00002 0.00005 -0.00054 D39 3.13885 0.00000 0.00015 -0.00009 0.00006 3.13892 D40 -3.13927 0.00001 -0.00009 0.00036 0.00027 -3.13900 D41 0.00018 0.00001 0.00003 0.00025 0.00028 0.00045 D42 0.00298 -0.00001 -0.00021 -0.00023 -0.00044 0.00254 D43 -3.14135 -0.00001 -0.00012 -0.00035 -0.00048 3.14136 D44 -3.13647 -0.00001 -0.00033 -0.00012 -0.00045 -3.13692 D45 0.00239 0.00000 -0.00024 -0.00024 -0.00048 0.00191 D46 -1.06422 -0.00004 -0.00183 0.00102 -0.00081 -1.06503 D47 0.88272 0.00016 -0.00126 0.00145 0.00020 0.88291 Item Value Threshold Converged? Maximum Force 0.000410 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.003195 0.001800 NO RMS Displacement 0.000842 0.001200 YES Predicted change in Energy=-7.653377D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.496810 -0.235809 0.160286 2 6 0 1.157869 1.116256 0.129484 3 6 0 0.451837 2.329246 0.075948 4 6 0 -1.036545 2.402867 0.109381 5 1 0 3.113954 0.191176 0.156290 6 1 0 0.885257 -0.867079 0.987979 7 6 0 2.564246 1.131473 0.119436 8 6 0 1.169553 3.540271 0.013607 9 6 0 2.562657 3.544593 0.005308 10 6 0 3.264806 2.334446 0.060012 11 1 0 0.628976 4.484352 -0.031568 12 1 0 3.105283 4.487156 -0.045645 13 1 0 4.353030 2.334061 0.053496 14 16 0 -1.856242 0.871596 -0.445651 15 8 0 -0.903648 -0.208312 0.433399 16 8 0 -1.587252 0.721536 -1.876914 17 1 0 -1.376258 2.605819 1.145910 18 1 0 -1.406250 3.245961 -0.507317 19 1 0 0.645088 -0.763652 -0.807105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505333 0.000000 3 C 2.566835 1.404526 0.000000 4 C 3.052275 2.543860 1.490576 0.000000 5 H 2.651749 2.163969 3.415358 4.703235 0.000000 6 H 1.111066 2.178290 3.352036 3.893302 2.603594 7 C 2.478995 1.406495 2.428750 3.818670 1.089815 8 C 3.838343 2.426811 1.409108 2.483894 3.875241 9 C 4.310821 2.808143 2.436723 3.777383 3.401783 10 C 3.778632 2.434747 2.813019 4.302178 2.150728 11 H 4.725907 3.413171 2.165046 2.669534 4.964048 12 H 5.399346 3.896930 3.422301 4.639293 4.300733 13 H 4.635306 3.420216 3.901261 5.390304 2.477465 14 S 2.670273 3.078230 2.779214 1.823390 5.052539 15 O 1.427105 2.469149 2.899019 2.634560 4.046913 16 O 3.067574 3.423029 3.249043 2.659985 5.149421 17 H 3.543260 3.110261 2.136174 1.109498 5.193444 18 H 4.023687 3.393504 2.152453 1.108065 5.495847 19 H 1.111957 2.161989 3.222289 3.700632 2.816935 6 7 8 9 10 6 H 0.000000 7 C 2.750923 0.000000 8 C 4.522716 2.785440 0.000000 9 C 4.821012 2.415818 1.393135 0.000000 10 C 4.095501 1.393362 2.417902 1.400165 0.000000 11 H 5.453712 3.874258 1.088832 2.150263 3.402659 12 H 5.887676 3.403026 2.155726 1.088791 2.161197 13 H 4.811029 2.156459 3.404564 2.161746 1.088244 14 S 3.548817 4.464031 4.060563 5.184104 5.349836 15 O 1.985375 3.730936 4.304214 5.126678 4.897044 16 O 4.104219 4.624759 4.372563 5.360424 5.467689 17 H 4.147338 4.330695 2.938786 4.206818 4.774127 18 H 4.940042 4.541885 2.644380 4.013002 4.792858 19 H 1.814030 2.851866 4.412752 4.785191 4.148857 11 12 13 14 15 11 H 0.000000 12 H 2.476349 0.000000 13 H 4.301112 2.490486 0.000000 14 S 4.404518 6.152155 6.398672 0.000000 15 O 4.958451 6.192611 5.851551 1.687118 0.000000 16 O 4.740860 6.289143 6.450866 1.464031 2.582533 17 H 2.989365 5.004342 5.838832 2.402287 2.941151 18 H 2.429423 4.701876 5.857933 2.417417 3.615185 19 H 5.305022 5.848364 4.907677 3.010205 2.060542 16 17 18 19 16 O 0.000000 17 H 3.568264 0.000000 18 H 2.877721 1.773088 0.000000 19 H 2.886800 4.387875 4.513852 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 0.512260 1.679901 0.169715 2 6 0 -0.662709 0.741439 0.100704 3 6 0 -0.558415 -0.651757 0.244997 4 6 0 0.728033 -1.341203 0.547544 5 1 0 -2.000633 2.400020 -0.275898 6 1 0 0.331065 2.517814 0.876495 7 6 0 -1.918281 1.319621 -0.159052 8 6 0 -1.717788 -1.443864 0.126651 9 6 0 -2.957030 -0.861275 -0.129658 10 6 0 -3.059274 0.527884 -0.271944 11 1 0 -1.644083 -2.524890 0.233916 12 1 0 -3.844852 -1.484845 -0.221307 13 1 0 -4.025660 0.986343 -0.472413 14 16 0 2.201704 -0.385012 0.058929 15 8 0 1.708285 1.100091 0.689305 16 8 0 2.221905 -0.323010 -1.403648 17 1 0 0.800987 -1.531820 1.638107 18 1 0 0.771352 -2.333855 0.057063 19 1 0 0.742258 2.090306 -0.837816 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1477369 0.7372475 0.6158135 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 343.1307462176 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000167 0.000021 0.000039 Ang= -0.02 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) = -0.780075652795E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 0.9977 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 0.000055356 0.000053794 -0.000003619 2 6 0.000023700 -0.000137891 -0.000023010 3 6 -0.000095581 0.000254607 0.000057885 4 6 0.000080253 -0.000146526 -0.000018730 5 1 0.000012367 -0.000002545 -0.000000957 6 1 -0.000020498 0.000013129 -0.000000240 7 6 -0.000040673 -0.000023758 -0.000021603 8 6 -0.000060731 -0.000066104 -0.000005073 9 6 0.000062756 -0.000043611 -0.000005608 10 6 -0.000005914 0.000075755 -0.000000284 11 1 0.000003966 -0.000000128 0.000005833 12 1 -0.000010930 0.000011937 0.000008144 13 1 0.000008790 -0.000014505 -0.000001226 14 16 0.000014789 0.000249306 -0.000012454 15 8 0.000001130 -0.000051909 -0.000034404 16 8 -0.000011007 -0.000088510 0.000059283 17 1 -0.000034161 -0.000039781 0.000012786 18 1 0.000021774 -0.000034503 -0.000032341 19 1 -0.000005386 -0.000008759 0.000015620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254607 RMS 0.000064798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128471 RMS 0.000032858 Search for a local minimum. Step number 22 out of a maximum of 111 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 14 15 16 17 18 19 20 21 22 DE= -1.28D-06 DEPred=-7.65D-07 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 5.13D-03 DXNew= 3.8243D+00 1.5384D-02 Trust test= 1.67D+00 RLast= 5.13D-03 DXMaxT set to 2.27D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00401 0.01407 0.01815 0.01899 0.02019 Eigenvalues --- 0.02031 0.02149 0.02153 0.02200 0.02293 Eigenvalues --- 0.03132 0.05352 0.06508 0.06591 0.07559 Eigenvalues --- 0.07715 0.11066 0.12184 0.12501 0.12668 Eigenvalues --- 0.14432 0.15856 0.16001 0.16005 0.16051 Eigenvalues --- 0.21362 0.21944 0.22022 0.22238 0.22697 Eigenvalues --- 0.24053 0.24812 0.32700 0.33658 0.33678 Eigenvalues --- 0.33713 0.33888 0.36383 0.37023 0.37300 Eigenvalues --- 0.37931 0.39367 0.40627 0.40781 0.41217 Eigenvalues --- 0.43359 0.46955 0.47912 0.48555 0.62550 Eigenvalues --- 0.70366 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.51621040D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.03726 -1.10049 -0.16849 0.32278 -0.09105 Iteration 1 RMS(Cart)= 0.00094045 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84467 -0.00003 -0.00021 0.00004 -0.00017 2.84450 R2 2.09961 -0.00001 -0.00015 0.00007 -0.00008 2.09953 R3 2.69684 0.00001 0.00031 -0.00006 0.00025 2.69709 R4 2.10130 -0.00001 -0.00004 -0.00002 -0.00006 2.10124 R5 2.65417 0.00010 0.00035 0.00007 0.00041 2.65458 R6 2.65789 -0.00001 -0.00019 0.00002 -0.00017 2.65772 R7 2.81678 -0.00009 -0.00016 -0.00002 -0.00018 2.81660 R8 2.66283 -0.00007 -0.00031 -0.00006 -0.00038 2.66245 R9 3.44571 -0.00013 -0.00060 -0.00012 -0.00071 3.44500 R10 2.09665 0.00002 0.00009 0.00005 0.00014 2.09679 R11 2.09394 -0.00002 -0.00014 0.00010 -0.00004 2.09390 R12 2.05945 0.00001 0.00000 0.00003 0.00003 2.05948 R13 2.63307 0.00004 0.00015 0.00008 0.00022 2.63330 R14 2.63264 0.00004 0.00018 0.00006 0.00025 2.63289 R15 2.05759 0.00000 -0.00005 0.00002 -0.00003 2.05757 R16 2.64593 -0.00003 -0.00029 0.00000 -0.00029 2.64564 R17 2.05752 0.00000 0.00001 0.00001 0.00002 2.05754 R18 2.05648 0.00001 0.00004 0.00001 0.00005 2.05653 R19 3.18819 0.00001 0.00045 -0.00019 0.00026 3.18845 R20 2.76662 -0.00005 -0.00006 0.00002 -0.00004 2.76658 A1 1.95199 0.00000 -0.00008 -0.00004 -0.00013 1.95186 A2 2.00155 -0.00001 0.00022 -0.00002 0.00019 2.00174 A3 1.92837 0.00002 0.00035 -0.00002 0.00033 1.92870 A4 1.78387 -0.00001 -0.00020 -0.00007 -0.00027 1.78361 A5 1.90898 0.00000 0.00014 -0.00005 0.00010 1.90908 A6 1.88231 0.00000 -0.00048 0.00021 -0.00027 1.88204 A7 2.16003 0.00000 0.00019 -0.00004 0.00015 2.16018 A8 2.03641 0.00002 0.00001 0.00002 0.00003 2.03644 A9 2.08636 -0.00002 -0.00019 0.00003 -0.00017 2.08619 A10 2.14569 -0.00005 -0.00041 -0.00001 -0.00041 2.14528 A11 2.08045 0.00000 0.00016 -0.00006 0.00009 2.08054 A12 2.05685 0.00005 0.00026 0.00007 0.00033 2.05718 A13 1.98294 0.00008 0.00068 0.00003 0.00071 1.98366 A14 1.91317 0.00003 0.00002 0.00010 0.00012 1.91329 A15 1.93719 -0.00005 -0.00022 -0.00012 -0.00035 1.93685 A16 1.87586 -0.00007 -0.00084 0.00001 -0.00083 1.87502 A17 1.89607 -0.00003 -0.00019 0.00001 -0.00017 1.89590 A18 1.85314 0.00003 0.00053 -0.00004 0.00049 1.85364 A19 2.08839 0.00001 0.00014 0.00000 0.00014 2.08853 A20 2.10876 0.00000 0.00005 0.00001 0.00006 2.10882 A21 2.08604 -0.00001 -0.00019 -0.00001 -0.00020 2.08584 A22 2.10861 0.00001 -0.00007 0.00007 0.00000 2.10861 A23 2.08764 0.00000 0.00020 -0.00006 0.00014 2.08777 A24 2.08694 -0.00001 -0.00013 -0.00001 -0.00014 2.08680 A25 2.09272 0.00001 0.00000 0.00000 0.00000 2.09272 A26 2.09593 -0.00002 -0.00028 0.00002 -0.00026 2.09567 A27 2.09453 0.00001 0.00028 -0.00001 0.00026 2.09479 A28 2.08947 0.00000 0.00006 -0.00004 0.00001 2.08948 A29 2.09754 -0.00002 -0.00030 0.00004 -0.00026 2.09729 A30 2.09617 0.00001 0.00024 0.00001 0.00024 2.09642 A31 1.69624 -0.00002 0.00005 0.00000 0.00006 1.69630 A32 1.87660 0.00011 0.00070 0.00011 0.00080 1.87741 A33 1.91774 -0.00006 0.00002 -0.00024 -0.00023 1.91751 A34 2.05636 0.00000 -0.00003 0.00001 -0.00002 2.05634 D1 -2.25555 0.00002 0.00126 0.00042 0.00168 -2.25387 D2 0.91594 0.00001 0.00089 0.00033 0.00122 0.91715 D3 -0.23482 -0.00001 0.00109 0.00029 0.00138 -0.23344 D4 2.93667 -0.00001 0.00072 0.00019 0.00091 2.93758 D5 1.89668 0.00000 0.00089 0.00052 0.00141 1.89810 D6 -1.21501 0.00000 0.00052 0.00043 0.00095 -1.21406 D7 0.84648 0.00002 -0.00078 0.00002 -0.00075 0.84572 D8 2.96217 0.00000 -0.00090 -0.00008 -0.00098 2.96119 D9 -1.30984 -0.00001 -0.00102 -0.00009 -0.00110 -1.31094 D10 0.05235 -0.00003 -0.00148 -0.00047 -0.00195 0.05040 D11 -3.11132 -0.00001 -0.00092 -0.00027 -0.00119 -3.11251 D12 -3.11995 -0.00003 -0.00109 -0.00038 -0.00147 -3.12142 D13 -0.00043 -0.00001 -0.00053 -0.00018 -0.00071 -0.00115 D14 -0.02368 0.00001 0.00082 0.00007 0.00089 -0.02280 D15 3.11549 0.00001 0.00079 0.00026 0.00105 3.11654 D16 -3.13671 0.00000 0.00045 -0.00001 0.00044 -3.13627 D17 0.00246 0.00001 0.00043 0.00018 0.00060 0.00307 D18 -0.40916 0.00002 0.00102 0.00034 0.00136 -0.40780 D19 1.68965 0.00000 0.00040 0.00045 0.00085 1.69050 D20 -2.55198 0.00003 0.00093 0.00040 0.00133 -2.55065 D21 2.75423 0.00000 0.00046 0.00015 0.00061 2.75484 D22 -1.43015 -0.00002 -0.00015 0.00026 0.00011 -1.43004 D23 0.61141 0.00001 0.00038 0.00021 0.00058 0.61199 D24 -0.00051 0.00000 0.00018 0.00008 0.00026 -0.00025 D25 3.13795 0.00000 0.00025 0.00015 0.00040 3.13835 D26 3.12012 0.00002 0.00071 0.00026 0.00097 3.12109 D27 -0.02460 0.00002 0.00077 0.00033 0.00110 -0.02349 D28 0.79924 0.00001 -0.00042 -0.00006 -0.00047 0.79877 D29 -1.18221 0.00005 -0.00065 0.00018 -0.00047 -1.18268 D30 -1.32052 -0.00003 -0.00027 -0.00022 -0.00049 -1.32101 D31 2.98122 0.00002 -0.00050 0.00002 -0.00049 2.98073 D32 2.96452 -0.00002 -0.00037 -0.00019 -0.00055 2.96396 D33 0.98307 0.00003 -0.00060 0.00005 -0.00055 0.98252 D34 -0.00352 0.00000 0.00004 -0.00006 -0.00002 -0.00354 D35 3.14084 0.00000 0.00004 -0.00011 -0.00007 3.14078 D36 3.13565 0.00000 0.00001 0.00013 0.00014 3.13579 D37 -0.00317 0.00000 0.00002 0.00008 0.00010 -0.00307 D38 -0.00054 0.00001 0.00028 0.00003 0.00032 -0.00022 D39 3.13892 0.00001 0.00032 0.00007 0.00039 3.13931 D40 -3.13900 0.00000 0.00022 -0.00003 0.00018 -3.13882 D41 0.00045 0.00000 0.00025 0.00000 0.00025 0.00071 D42 0.00254 0.00000 -0.00039 -0.00004 -0.00044 0.00210 D43 3.14136 0.00000 -0.00040 0.00000 -0.00039 3.14097 D44 -3.13692 0.00000 -0.00043 -0.00008 -0.00051 -3.13742 D45 0.00191 0.00000 -0.00044 -0.00003 -0.00047 0.00144 D46 -1.06503 0.00000 0.00063 -0.00013 0.00050 -1.06453 D47 0.88291 0.00009 0.00142 -0.00008 0.00134 0.88426 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.003562 0.001800 NO RMS Displacement 0.000940 0.001200 YES Predicted change in Energy=-2.991992D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.496836 -0.235642 0.160826 2 6 0 1.157900 1.116301 0.129220 3 6 0 0.451952 2.329616 0.076212 4 6 0 -1.036377 2.402780 0.108672 5 1 0 3.114028 0.191230 0.154405 6 1 0 0.884895 -0.866082 0.989280 7 6 0 2.564179 1.131493 0.118391 8 6 0 1.169648 3.540452 0.014505 9 6 0 2.562882 3.544675 0.005982 10 6 0 3.264866 2.334553 0.059440 11 1 0 0.629274 4.484670 -0.029880 12 1 0 3.105333 4.487397 -0.044120 13 1 0 4.353112 2.333805 0.052388 14 16 0 -1.856236 0.871848 -0.445817 15 8 0 -0.903833 -0.208184 0.433552 16 8 0 -1.587921 0.720342 -1.877032 17 1 0 -1.376976 2.605622 1.145010 18 1 0 -1.405589 3.245555 -0.508721 19 1 0 0.645199 -0.764474 -0.805975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505242 0.000000 3 C 2.567045 1.404744 0.000000 4 C 3.052005 2.543679 1.490480 0.000000 5 H 2.651783 2.163984 3.415473 4.703074 0.000000 6 H 1.111026 2.178090 3.351658 3.892584 2.604603 7 C 2.478864 1.406403 2.428741 3.818412 1.089828 8 C 3.838355 2.426892 1.408907 2.483891 3.875238 9 C 4.310837 2.808231 2.436663 3.777451 3.401674 10 C 3.778646 2.434812 2.812968 4.302066 2.150722 11 H 4.726018 3.413307 2.164938 2.669804 4.964030 12 H 5.399384 3.897028 3.422124 4.639260 4.300760 13 H 4.635156 3.420175 3.901235 5.390224 2.477169 14 S 2.670487 3.078221 2.779448 1.823014 5.052428 15 O 1.427238 2.469336 2.899357 2.634435 4.047303 16 O 3.068059 3.423648 3.250539 2.660417 5.149273 17 H 3.542961 3.110547 2.136232 1.109572 5.194199 18 H 4.023213 3.392958 2.152103 1.108044 5.495050 19 H 1.111927 2.162122 3.223196 3.700781 2.816171 6 7 8 9 10 6 H 0.000000 7 C 2.751136 0.000000 8 C 4.522036 2.785425 0.000000 9 C 4.820507 2.415799 1.393266 0.000000 10 C 4.095476 1.393481 2.417881 1.400012 0.000000 11 H 5.452941 3.874227 1.088817 2.150283 3.402547 12 H 5.887104 3.403138 2.155694 1.088801 2.161229 13 H 4.810984 2.156430 3.404684 2.161778 1.088269 14 S 3.548760 4.463835 4.060704 5.184277 5.349811 15 O 1.985247 3.731108 4.304323 5.126878 4.897297 16 O 4.104546 4.625007 4.374371 5.362067 5.468559 17 H 4.146449 4.331248 2.938919 4.207337 4.774792 18 H 4.939218 4.541100 2.644348 4.012873 4.792273 19 H 1.814034 2.851601 4.413686 4.785974 4.149165 11 12 13 14 15 11 H 0.000000 12 H 2.476102 0.000000 13 H 4.301158 2.490828 0.000000 14 S 4.404911 6.152294 6.398557 0.000000 15 O 4.958635 6.192742 5.851706 1.687255 0.000000 16 O 4.743215 6.291017 6.451495 1.464010 2.582428 17 H 2.989352 5.004618 5.839659 2.401331 2.940670 18 H 2.430095 4.701749 5.857369 2.416924 3.614962 19 H 5.306232 5.849345 4.907621 3.010722 2.060434 16 17 18 19 16 O 0.000000 17 H 3.568125 0.000000 18 H 2.877885 1.773459 0.000000 19 H 2.887675 4.387834 4.513804 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 0.512144 1.679784 0.170759 2 6 0 -0.662714 0.741410 0.100637 3 6 0 -0.558791 -0.652017 0.245083 4 6 0 0.727889 -1.341307 0.546521 5 1 0 -2.000352 2.399964 -0.277190 6 1 0 0.330836 2.516707 0.878619 7 6 0 -1.918038 1.319610 -0.159782 8 6 0 -1.718185 -1.443787 0.127080 9 6 0 -2.957425 -0.860948 -0.129387 10 6 0 -3.059282 0.528000 -0.272499 11 1 0 -1.644891 -2.524779 0.234808 12 1 0 -3.845304 -1.484551 -0.220373 13 1 0 -4.025421 0.986832 -0.473447 14 16 0 2.201560 -0.385366 0.058825 15 8 0 1.708367 1.099666 0.689912 16 8 0 2.223066 -0.321954 -1.403653 17 1 0 0.801637 -1.532520 1.637002 18 1 0 0.770976 -2.333425 0.054988 19 1 0 0.742495 2.091448 -0.836144 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1478704 0.7371230 0.6157529 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 343.1245555794 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000140 0.000038 0.000024 Ang= -0.02 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) = -0.780081175601E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 0.9977 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 -0.000073089 0.000022832 -0.000001010 2 6 0.000021455 0.000000056 -0.000022461 3 6 -0.000047290 0.000016990 0.000019167 4 6 0.000055776 -0.000052918 0.000032256 5 1 0.000001249 -0.000003562 -0.000000848 6 1 0.000005033 -0.000009284 0.000011881 7 6 -0.000016984 -0.000007988 -0.000003045 8 6 0.000007462 -0.000012316 0.000005463 9 6 0.000004371 0.000009669 -0.000001273 10 6 0.000013769 0.000004348 -0.000000469 11 1 -0.000004609 0.000006654 0.000000874 12 1 0.000001674 -0.000000446 -0.000001041 13 1 -0.000001752 0.000001695 -0.000000631 14 16 -0.000029953 0.000042271 -0.000028862 15 8 0.000051387 0.000007401 -0.000062281 16 8 0.000016362 -0.000045444 0.000063232 17 1 -0.000012042 0.000011751 0.000001476 18 1 -0.000003497 0.000010972 -0.000018300 19 1 0.000010678 -0.000002680 0.000005872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073089 RMS 0.000024875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054115 RMS 0.000014121 Search for a local minimum. Step number 23 out of a maximum of 111 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 14 15 16 17 18 19 20 21 22 23 DE= -5.52D-07 DEPred=-2.99D-07 R= 1.85D+00 Trust test= 1.85D+00 RLast= 6.31D-03 DXMaxT set to 2.27D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00367 0.01367 0.01812 0.01880 0.02017 Eigenvalues --- 0.02030 0.02153 0.02155 0.02199 0.02294 Eigenvalues --- 0.03137 0.05197 0.06039 0.06429 0.07520 Eigenvalues --- 0.07809 0.10987 0.11422 0.12432 0.12655 Eigenvalues --- 0.13084 0.15552 0.16001 0.16004 0.16028 Eigenvalues --- 0.20999 0.21411 0.22004 0.22569 0.23150 Eigenvalues --- 0.23649 0.24734 0.33378 0.33660 0.33681 Eigenvalues --- 0.33704 0.34206 0.36091 0.37080 0.37357 Eigenvalues --- 0.38034 0.39023 0.40126 0.40804 0.41030 Eigenvalues --- 0.42940 0.46866 0.48395 0.48824 0.62802 Eigenvalues --- 0.70441 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-3.88770497D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.35744 -0.48542 0.11177 0.03873 -0.02252 Iteration 1 RMS(Cart)= 0.00032686 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84450 0.00000 -0.00003 0.00003 0.00000 2.84450 R2 2.09953 0.00002 -0.00001 0.00005 0.00005 2.09958 R3 2.69709 -0.00005 0.00000 -0.00004 -0.00005 2.69704 R4 2.10124 0.00000 -0.00001 -0.00001 -0.00002 2.10122 R5 2.65458 0.00000 0.00012 -0.00001 0.00011 2.65469 R6 2.65772 -0.00001 -0.00002 -0.00006 -0.00007 2.65764 R7 2.81660 -0.00003 -0.00008 0.00001 -0.00007 2.81653 R8 2.66245 0.00001 -0.00006 0.00001 -0.00006 2.66239 R9 3.44500 0.00000 -0.00011 0.00000 -0.00010 3.44489 R10 2.09679 0.00001 0.00005 0.00000 0.00005 2.09684 R11 2.09390 0.00002 0.00004 0.00003 0.00007 2.09397 R12 2.05948 0.00000 0.00002 0.00000 0.00001 2.05949 R13 2.63330 0.00001 0.00004 0.00002 0.00006 2.63336 R14 2.63289 0.00001 0.00004 0.00001 0.00005 2.63295 R15 2.05757 0.00001 0.00001 0.00002 0.00002 2.05759 R16 2.64564 0.00000 -0.00003 -0.00002 -0.00005 2.64559 R17 2.05754 0.00000 0.00001 -0.00001 0.00000 2.05754 R18 2.05653 0.00000 0.00001 -0.00002 0.00000 2.05653 R19 3.18845 -0.00003 0.00008 -0.00005 0.00003 3.18848 R20 2.76658 -0.00005 -0.00003 -0.00002 -0.00006 2.76652 A1 1.95186 0.00000 -0.00003 -0.00002 -0.00005 1.95182 A2 2.00174 0.00001 0.00009 -0.00002 0.00007 2.00182 A3 1.92870 0.00000 0.00005 -0.00002 0.00004 1.92873 A4 1.78361 0.00000 -0.00008 0.00002 -0.00006 1.78355 A5 1.90908 0.00000 -0.00002 -0.00002 -0.00004 1.90904 A6 1.88204 0.00000 -0.00003 0.00006 0.00003 1.88207 A7 2.16018 -0.00001 0.00000 -0.00001 -0.00001 2.16017 A8 2.03644 0.00000 0.00002 -0.00001 0.00001 2.03646 A9 2.08619 0.00001 -0.00002 0.00002 0.00000 2.08619 A10 2.14528 0.00000 -0.00008 0.00001 -0.00007 2.14521 A11 2.08054 -0.00001 -0.00001 -0.00002 -0.00003 2.08051 A12 2.05718 0.00001 0.00010 0.00001 0.00010 2.05728 A13 1.98366 0.00001 0.00021 -0.00003 0.00018 1.98384 A14 1.91329 0.00001 0.00009 0.00002 0.00011 1.91340 A15 1.93685 -0.00001 -0.00011 -0.00002 -0.00014 1.93671 A16 1.87502 -0.00001 -0.00023 0.00009 -0.00014 1.87489 A17 1.89590 0.00000 -0.00008 0.00000 -0.00007 1.89583 A18 1.85364 0.00000 0.00011 -0.00006 0.00005 1.85369 A19 2.08853 0.00000 0.00001 0.00001 0.00001 2.08854 A20 2.10882 0.00000 0.00001 0.00001 0.00002 2.10884 A21 2.08584 0.00000 -0.00002 -0.00002 -0.00003 2.08580 A22 2.10861 0.00001 0.00002 0.00001 0.00003 2.10864 A23 2.08777 0.00000 -0.00001 0.00002 0.00001 2.08778 A24 2.08680 0.00000 -0.00001 -0.00003 -0.00004 2.08676 A25 2.09272 0.00000 0.00000 -0.00001 -0.00001 2.09271 A26 2.09567 0.00000 -0.00003 0.00000 -0.00003 2.09564 A27 2.09479 0.00000 0.00002 0.00001 0.00004 2.09483 A28 2.08948 0.00000 0.00000 0.00000 -0.00001 2.08947 A29 2.09729 0.00000 -0.00002 -0.00001 -0.00003 2.09726 A30 2.09642 0.00000 0.00002 0.00001 0.00004 2.09645 A31 1.69630 -0.00001 0.00001 0.00000 0.00000 1.69630 A32 1.87741 0.00004 0.00016 0.00010 0.00026 1.87766 A33 1.91751 -0.00005 -0.00010 -0.00023 -0.00033 1.91718 A34 2.05634 0.00001 0.00008 -0.00005 0.00003 2.05637 D1 -2.25387 0.00000 0.00041 0.00011 0.00052 -2.25335 D2 0.91715 0.00000 0.00036 0.00002 0.00038 0.91754 D3 -0.23344 0.00000 0.00034 0.00012 0.00046 -0.23298 D4 2.93758 0.00000 0.00030 0.00002 0.00032 2.93790 D5 1.89810 0.00001 0.00042 0.00016 0.00058 1.89868 D6 -1.21406 0.00001 0.00037 0.00007 0.00044 -1.21362 D7 0.84572 0.00001 -0.00029 0.00010 -0.00019 0.84553 D8 2.96119 0.00000 -0.00033 0.00008 -0.00025 2.96094 D9 -1.31094 0.00000 -0.00040 0.00009 -0.00031 -1.31125 D10 0.05040 -0.00001 -0.00040 -0.00028 -0.00067 0.04973 D11 -3.11251 0.00000 -0.00015 -0.00020 -0.00035 -3.11286 D12 -3.12142 -0.00001 -0.00035 -0.00018 -0.00053 -3.12194 D13 -0.00115 0.00000 -0.00010 -0.00010 -0.00021 -0.00135 D14 -0.02280 0.00000 0.00011 0.00018 0.00028 -0.02251 D15 3.11654 0.00000 0.00016 0.00009 0.00025 3.11679 D16 -3.13627 0.00000 0.00006 0.00009 0.00015 -3.13612 D17 0.00307 0.00000 0.00012 0.00000 0.00012 0.00318 D18 -0.40780 0.00001 0.00029 0.00021 0.00049 -0.40731 D19 1.69050 0.00001 0.00020 0.00032 0.00052 1.69102 D20 -2.55065 0.00001 0.00032 0.00025 0.00056 -2.55009 D21 2.75484 0.00000 0.00005 0.00013 0.00018 2.75502 D22 -1.43004 0.00001 -0.00004 0.00024 0.00020 -1.42984 D23 0.61199 0.00001 0.00008 0.00017 0.00025 0.61224 D24 -0.00025 0.00000 0.00000 0.00013 0.00014 -0.00012 D25 3.13835 0.00000 0.00006 0.00003 0.00008 3.13843 D26 3.12109 0.00001 0.00023 0.00021 0.00044 3.12153 D27 -0.02349 0.00000 0.00028 0.00010 0.00038 -0.02311 D28 0.79877 -0.00001 -0.00020 0.00000 -0.00020 0.79857 D29 -1.18268 0.00004 -0.00013 0.00022 0.00009 -1.18259 D30 -1.32101 -0.00003 -0.00028 -0.00007 -0.00035 -1.32136 D31 2.98073 0.00002 -0.00022 0.00015 -0.00007 2.98066 D32 2.96396 -0.00002 -0.00025 -0.00005 -0.00031 2.96366 D33 0.98252 0.00003 -0.00019 0.00017 -0.00002 0.98250 D34 -0.00354 0.00000 -0.00003 0.00008 0.00005 -0.00350 D35 3.14078 0.00000 -0.00004 0.00009 0.00005 3.14082 D36 3.13579 0.00000 0.00003 -0.00001 0.00002 3.13581 D37 -0.00307 0.00000 0.00002 0.00000 0.00001 -0.00305 D38 -0.00022 0.00000 0.00009 -0.00006 0.00003 -0.00019 D39 3.13931 0.00000 0.00010 -0.00011 -0.00001 3.13930 D40 -3.13882 0.00000 0.00003 0.00005 0.00008 -3.13874 D41 0.00071 0.00000 0.00005 0.00000 0.00004 0.00075 D42 0.00210 0.00000 -0.00007 -0.00005 -0.00012 0.00198 D43 3.14097 0.00000 -0.00006 -0.00006 -0.00012 3.14085 D44 -3.13742 0.00000 -0.00009 0.00000 -0.00008 -3.13751 D45 0.00144 0.00000 -0.00008 -0.00001 -0.00008 0.00136 D46 -1.06453 0.00000 0.00027 -0.00015 0.00012 -1.06441 D47 0.88426 0.00003 0.00042 -0.00011 0.00031 0.88457 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001253 0.001800 YES RMS Displacement 0.000327 0.001200 YES Predicted change in Energy=-5.033823D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5052 -DE/DX = 0.0 ! ! R2 R(1,6) 1.111 -DE/DX = 0.0 ! ! R3 R(1,15) 1.4272 -DE/DX = -0.0001 ! ! R4 R(1,19) 1.1119 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4047 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4064 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4905 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4089 -DE/DX = 0.0 ! ! R9 R(4,14) 1.823 -DE/DX = 0.0 ! ! R10 R(4,17) 1.1096 -DE/DX = 0.0 ! ! R11 R(4,18) 1.108 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0898 -DE/DX = 0.0 ! ! R13 R(7,10) 1.3935 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3933 -DE/DX = 0.0 ! ! R15 R(8,11) 1.0888 -DE/DX = 0.0 ! ! R16 R(9,10) 1.4 -DE/DX = 0.0 ! ! R17 R(9,12) 1.0888 -DE/DX = 0.0 ! ! R18 R(10,13) 1.0883 -DE/DX = 0.0 ! ! R19 R(14,15) 1.6873 -DE/DX = 0.0 ! ! R20 R(14,16) 1.464 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 111.8336 -DE/DX = 0.0 ! ! A2 A(2,1,15) 114.6915 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.5062 -DE/DX = 0.0 ! ! A4 A(6,1,15) 102.1931 -DE/DX = 0.0 ! ! A5 A(6,1,19) 109.382 -DE/DX = 0.0 ! ! A6 A(15,1,19) 107.8328 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.7692 -DE/DX = 0.0 ! ! A8 A(1,2,7) 116.6795 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.5301 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.9152 -DE/DX = 0.0 ! ! A11 A(2,3,8) 119.2063 -DE/DX = 0.0 ! ! A12 A(4,3,8) 117.8677 -DE/DX = 0.0 ! ! A13 A(3,4,14) 113.6552 -DE/DX = 0.0 ! ! A14 A(3,4,17) 109.6234 -DE/DX = 0.0 ! ! A15 A(3,4,18) 110.9732 -DE/DX = 0.0 ! ! A16 A(14,4,17) 107.431 -DE/DX = 0.0 ! ! A17 A(14,4,18) 108.627 -DE/DX = 0.0 ! ! A18 A(17,4,18) 106.2057 -DE/DX = 0.0 ! ! A19 A(2,7,5) 119.6638 -DE/DX = 0.0 ! ! A20 A(2,7,10) 120.8264 -DE/DX = 0.0 ! ! A21 A(5,7,10) 119.5097 -DE/DX = 0.0 ! ! A22 A(3,8,9) 120.8145 -DE/DX = 0.0 ! ! A23 A(3,8,11) 119.6206 -DE/DX = 0.0 ! ! A24 A(9,8,11) 119.5647 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.9039 -DE/DX = 0.0 ! ! A26 A(8,9,12) 120.0731 -DE/DX = 0.0 ! ! A27 A(10,9,12) 120.0229 -DE/DX = 0.0 ! ! A28 A(7,10,9) 119.7184 -DE/DX = 0.0 ! ! A29 A(7,10,13) 120.1657 -DE/DX = 0.0 ! ! A30 A(9,10,13) 120.1158 -DE/DX = 0.0 ! ! A31 A(4,14,15) 97.1908 -DE/DX = 0.0 ! ! A32 A(4,14,16) 107.5675 -DE/DX = 0.0 ! ! A33 A(15,14,16) 109.8654 -DE/DX = -0.0001 ! ! A34 A(1,15,14) 117.8193 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -129.1373 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 52.5491 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -13.3754 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 168.311 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 108.753 -DE/DX = 0.0 ! ! D6 D(19,1,2,7) -69.5607 -DE/DX = 0.0 ! ! D7 D(2,1,15,14) 48.4564 -DE/DX = 0.0 ! ! D8 D(6,1,15,14) 169.6635 -DE/DX = 0.0 ! ! D9 D(19,1,15,14) -75.1115 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 2.8877 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -178.3339 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) -178.8441 -DE/DX = 0.0 ! ! D13 D(7,2,3,8) -0.0657 -DE/DX = 0.0 ! ! D14 D(1,2,7,5) -1.3062 -DE/DX = 0.0 ! ! D15 D(1,2,7,10) 178.5645 -DE/DX = 0.0 ! ! D16 D(3,2,7,5) -179.6951 -DE/DX = 0.0 ! ! D17 D(3,2,7,10) 0.1756 -DE/DX = 0.0 ! ! D18 D(2,3,4,14) -23.3654 -DE/DX = 0.0 ! ! D19 D(2,3,4,17) 96.8585 -DE/DX = 0.0 ! ! D20 D(2,3,4,18) -146.1415 -DE/DX = 0.0 ! ! D21 D(8,3,4,14) 157.8408 -DE/DX = 0.0 ! ! D22 D(8,3,4,17) -81.9354 -DE/DX = 0.0 ! ! D23 D(8,3,4,18) 35.0647 -DE/DX = 0.0 ! ! D24 D(2,3,8,9) -0.0145 -DE/DX = 0.0 ! ! D25 D(2,3,8,11) 179.814 -DE/DX = 0.0 ! ! D26 D(4,3,8,9) 178.8255 -DE/DX = 0.0 ! ! D27 D(4,3,8,11) -1.346 -DE/DX = 0.0 ! ! D28 D(3,4,14,15) 45.7662 -DE/DX = 0.0 ! ! D29 D(3,4,14,16) -67.7623 -DE/DX = 0.0 ! ! D30 D(17,4,14,15) -75.6884 -DE/DX = 0.0 ! ! D31 D(17,4,14,16) 170.7831 -DE/DX = 0.0 ! ! D32 D(18,4,14,15) 169.8226 -DE/DX = 0.0 ! ! D33 D(18,4,14,16) 56.2942 -DE/DX = 0.0 ! ! D34 D(2,7,10,9) -0.2031 -DE/DX = 0.0 ! ! D35 D(2,7,10,13) 179.9533 -DE/DX = 0.0 ! ! D36 D(5,7,10,9) 179.6678 -DE/DX = 0.0 ! ! D37 D(5,7,10,13) -0.1758 -DE/DX = 0.0 ! ! D38 D(3,8,9,10) -0.0126 -DE/DX = 0.0 ! ! D39 D(3,8,9,12) 179.869 -DE/DX = 0.0 ! ! D40 D(11,8,9,10) -179.8412 -DE/DX = 0.0 ! ! D41 D(11,8,9,12) 0.0405 -DE/DX = 0.0 ! ! D42 D(8,9,10,7) 0.1206 -DE/DX = 0.0 ! ! D43 D(8,9,10,13) 179.9643 -DE/DX = 0.0 ! ! D44 D(12,9,10,7) -179.7611 -DE/DX = 0.0 ! ! D45 D(12,9,10,13) 0.0826 -DE/DX = 0.0 ! ! D46 D(4,14,15,1) -60.9932 -DE/DX = 0.0 ! ! D47 D(16,14,15,1) 50.6642 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.496836 -0.235642 0.160826 2 6 0 1.157900 1.116301 0.129220 3 6 0 0.451952 2.329616 0.076212 4 6 0 -1.036377 2.402780 0.108672 5 1 0 3.114028 0.191230 0.154405 6 1 0 0.884895 -0.866082 0.989280 7 6 0 2.564179 1.131493 0.118391 8 6 0 1.169648 3.540452 0.014505 9 6 0 2.562882 3.544675 0.005982 10 6 0 3.264866 2.334553 0.059440 11 1 0 0.629274 4.484670 -0.029880 12 1 0 3.105333 4.487397 -0.044120 13 1 0 4.353112 2.333805 0.052388 14 16 0 -1.856236 0.871848 -0.445817 15 8 0 -0.903833 -0.208184 0.433552 16 8 0 -1.587921 0.720342 -1.877032 17 1 0 -1.376976 2.605622 1.145010 18 1 0 -1.405589 3.245555 -0.508721 19 1 0 0.645199 -0.764474 -0.805975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505242 0.000000 3 C 2.567045 1.404744 0.000000 4 C 3.052005 2.543679 1.490480 0.000000 5 H 2.651783 2.163984 3.415473 4.703074 0.000000 6 H 1.111026 2.178090 3.351658 3.892584 2.604603 7 C 2.478864 1.406403 2.428741 3.818412 1.089828 8 C 3.838355 2.426892 1.408907 2.483891 3.875238 9 C 4.310837 2.808231 2.436663 3.777451 3.401674 10 C 3.778646 2.434812 2.812968 4.302066 2.150722 11 H 4.726018 3.413307 2.164938 2.669804 4.964030 12 H 5.399384 3.897028 3.422124 4.639260 4.300760 13 H 4.635156 3.420175 3.901235 5.390224 2.477169 14 S 2.670487 3.078221 2.779448 1.823014 5.052428 15 O 1.427238 2.469336 2.899357 2.634435 4.047303 16 O 3.068059 3.423648 3.250539 2.660417 5.149273 17 H 3.542961 3.110547 2.136232 1.109572 5.194199 18 H 4.023213 3.392958 2.152103 1.108044 5.495050 19 H 1.111927 2.162122 3.223196 3.700781 2.816171 6 7 8 9 10 6 H 0.000000 7 C 2.751136 0.000000 8 C 4.522036 2.785425 0.000000 9 C 4.820507 2.415799 1.393266 0.000000 10 C 4.095476 1.393481 2.417881 1.400012 0.000000 11 H 5.452941 3.874227 1.088817 2.150283 3.402547 12 H 5.887104 3.403138 2.155694 1.088801 2.161229 13 H 4.810984 2.156430 3.404684 2.161778 1.088269 14 S 3.548760 4.463835 4.060704 5.184277 5.349811 15 O 1.985247 3.731108 4.304323 5.126878 4.897297 16 O 4.104546 4.625007 4.374371 5.362067 5.468559 17 H 4.146449 4.331248 2.938919 4.207337 4.774792 18 H 4.939218 4.541100 2.644348 4.012873 4.792273 19 H 1.814034 2.851601 4.413686 4.785974 4.149165 11 12 13 14 15 11 H 0.000000 12 H 2.476102 0.000000 13 H 4.301158 2.490828 0.000000 14 S 4.404911 6.152294 6.398557 0.000000 15 O 4.958635 6.192742 5.851706 1.687255 0.000000 16 O 4.743215 6.291017 6.451495 1.464010 2.582428 17 H 2.989352 5.004618 5.839659 2.401331 2.940670 18 H 2.430095 4.701749 5.857369 2.416924 3.614962 19 H 5.306232 5.849345 4.907621 3.010722 2.060434 16 17 18 19 16 O 0.000000 17 H 3.568125 0.000000 18 H 2.877885 1.773459 0.000000 19 H 2.887675 4.387834 4.513804 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 0.512144 1.679784 0.170759 2 6 0 -0.662714 0.741410 0.100637 3 6 0 -0.558791 -0.652017 0.245083 4 6 0 0.727889 -1.341307 0.546521 5 1 0 -2.000352 2.399964 -0.277190 6 1 0 0.330836 2.516707 0.878619 7 6 0 -1.918038 1.319610 -0.159782 8 6 0 -1.718185 -1.443787 0.127080 9 6 0 -2.957425 -0.860948 -0.129387 10 6 0 -3.059282 0.528000 -0.272499 11 1 0 -1.644891 -2.524779 0.234808 12 1 0 -3.845304 -1.484551 -0.220373 13 1 0 -4.025421 0.986832 -0.473447 14 16 0 2.201560 -0.385366 0.058825 15 8 0 1.708367 1.099666 0.689912 16 8 0 2.223066 -0.321954 -1.403653 17 1 0 0.801637 -1.532520 1.637002 18 1 0 0.770976 -2.333425 0.054988 19 1 0 0.742495 2.091448 -0.836144 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1478704 0.7371230 0.6157529 ********************************************************************** 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 -- -1.16454 -1.10358 -1.06585 -1.00317 -0.98081 Alpha occ. eigenvalues -- -0.92043 -0.86108 -0.81017 -0.78519 -0.70604 Alpha occ. eigenvalues -- -0.64942 -0.61639 -0.59018 -0.58773 -0.57240 Alpha occ. eigenvalues -- -0.54549 -0.53532 -0.52653 -0.51513 -0.48782 Alpha occ. eigenvalues -- -0.47463 -0.46804 -0.45088 -0.44568 -0.40967 Alpha occ. eigenvalues -- -0.39670 -0.35903 -0.34803 -0.32884 Alpha virt. eigenvalues -- 0.00404 0.00549 0.01024 0.02680 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11160 0.12328 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18011 0.18555 Alpha virt. eigenvalues -- 0.19294 0.20042 0.20221 0.20678 0.20926 Alpha virt. eigenvalues -- 0.21089 0.21697 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22879 0.23400 0.26678 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16454 -1.10358 -1.06585 -1.00317 -0.98081 1 1 C 1S 0.15970 0.14898 0.36700 -0.17374 -0.25615 2 1PX 0.05345 -0.05716 0.13884 0.01002 0.20524 3 1PY -0.07901 -0.04148 -0.08323 -0.02402 -0.00141 4 1PZ 0.00709 0.00313 0.06301 0.00171 0.04544 5 2 C 1S 0.13491 0.37696 0.08376 -0.08731 -0.40035 6 1PX 0.04683 -0.08871 0.12520 0.08305 -0.03703 7 1PY -0.02773 -0.06022 0.06367 -0.18465 -0.07258 8 1PZ 0.00420 -0.00776 0.01758 0.03361 0.00504 9 3 C 1S 0.15973 0.35994 -0.04329 0.37754 -0.14139 10 1PX 0.05299 -0.10720 0.06757 0.08002 -0.09554 11 1PY 0.01739 0.05704 0.05006 -0.14385 -0.13091 12 1PZ -0.00120 -0.01819 0.01160 0.03347 -0.00323 13 4 C 1S 0.22089 0.08667 -0.01478 0.45323 -0.10481 14 1PX 0.04327 -0.08731 -0.00313 -0.09110 0.03343 15 1PY 0.07354 0.02217 0.02657 0.01804 -0.02465 16 1PZ -0.04505 0.00090 0.02277 -0.00242 0.01042 17 5 H 1S 0.01295 0.10547 -0.00937 -0.13643 -0.09332 18 6 H 1S 0.04351 0.05951 0.13816 -0.08642 -0.11711 19 7 C 1S 0.04288 0.35052 -0.06861 -0.31496 -0.17488 20 1PX 0.02224 0.02268 0.05801 0.03061 -0.18250 21 1PY -0.01756 -0.12440 0.04712 0.02031 -0.03987 22 1PZ 0.00427 0.01580 0.00582 0.00343 -0.02532 23 8 C 1S 0.05650 0.33981 -0.14661 0.22413 0.23045 24 1PX 0.02786 -0.00085 0.02548 0.14481 -0.14627 25 1PY 0.02141 0.12816 -0.03652 -0.00803 0.01159 26 1PZ 0.00122 -0.01065 0.00839 0.02607 -0.02462 27 9 C 1S 0.02558 0.32912 -0.16882 -0.08269 0.39495 28 1PX 0.01648 0.10603 -0.03765 0.05674 0.02480 29 1PY 0.00580 0.07179 -0.02730 -0.10685 0.01227 30 1PZ 0.00193 0.01126 -0.00363 0.01933 0.00333 31 10 C 1S 0.02341 0.33001 -0.15148 -0.27924 0.21839 32 1PX 0.01523 0.11705 -0.02943 -0.05482 -0.04715 33 1PY -0.00479 -0.05074 0.03494 -0.03744 -0.14174 34 1PZ 0.00273 0.02397 -0.00791 -0.00546 0.00559 35 11 H 1S 0.01991 0.09964 -0.04914 0.11602 0.09261 36 12 H 1S 0.00510 0.09403 -0.05574 -0.03058 0.16651 37 13 H 1S 0.00440 0.09409 -0.04936 -0.11141 0.08993 38 14 S 1S 0.57492 -0.13906 -0.09886 0.05079 0.06397 39 1PX -0.13613 -0.02067 -0.06329 -0.10824 0.00660 40 1PY 0.07313 -0.00651 0.12852 -0.07501 0.11877 41 1PZ -0.20553 0.10476 0.20827 0.14457 0.06359 42 1D 0 0.05189 -0.02767 -0.05178 -0.03489 -0.00942 43 1D+1 -0.01458 0.00175 -0.00199 -0.00683 -0.00252 44 1D-1 0.00320 -0.00022 0.00988 0.00004 0.01582 45 1D+2 -0.00667 0.00362 -0.00980 0.00603 -0.01820 46 1D-2 -0.00051 -0.00047 -0.01507 0.01482 -0.01171 47 15 O 1S 0.31749 0.03111 0.63206 -0.07069 0.41993 48 1PX -0.04880 -0.05270 -0.17334 0.04240 0.06527 49 1PY -0.10254 0.02507 0.02492 -0.06982 -0.07065 50 1PZ -0.11059 0.00215 -0.09430 0.03234 -0.02651 51 16 O 1S 0.47690 -0.21031 -0.35808 -0.24812 -0.06437 52 1PX -0.03115 -0.00195 -0.00831 -0.01981 0.00555 53 1PY -0.00199 0.00471 0.03185 -0.01388 0.02036 54 1PZ 0.27577 -0.09676 -0.13304 -0.05794 -0.00456 55 17 H 1S 0.07426 0.03832 0.00258 0.19820 -0.03821 56 18 H 1S 0.08062 0.03200 -0.02503 0.19620 -0.03731 57 19 H 1S 0.06363 0.05326 0.13147 -0.08115 -0.11103 6 7 8 9 10 O O O O O Eigenvalues -- -0.92043 -0.86108 -0.81017 -0.78519 -0.70604 1 1 C 1S 0.26739 0.36138 0.00297 0.05399 -0.19457 2 1PX 0.02480 -0.00764 -0.20687 -0.02037 -0.03677 3 1PY 0.02923 0.09682 -0.06650 0.12562 -0.10096 4 1PZ 0.01278 -0.00898 -0.09333 -0.02372 0.12206 5 2 C 1S 0.03918 -0.16147 0.23347 -0.15109 0.17299 6 1PX 0.12428 0.18599 0.04467 -0.16050 -0.14678 7 1PY -0.01190 0.16721 0.06181 0.30379 0.07638 8 1PZ 0.02026 0.01272 -0.01571 -0.05703 0.00954 9 3 C 1S 0.09511 -0.20250 -0.15179 -0.24690 -0.13565 10 1PX -0.15666 0.17960 -0.01729 -0.10845 0.12437 11 1PY -0.02421 -0.10231 0.20903 -0.26041 0.11085 12 1PZ -0.02611 0.04007 -0.03591 0.00273 0.04677 13 4 C 1S -0.26747 0.31458 -0.13766 0.06778 0.23356 14 1PX -0.10357 0.08403 0.19896 0.10281 0.03265 15 1PY -0.01944 -0.06447 0.11155 -0.13226 -0.14107 16 1PZ -0.02037 0.02029 -0.01204 0.01819 0.11156 17 5 H 1S -0.13638 -0.03094 -0.07225 0.25044 0.03932 18 6 H 1S 0.12802 0.19472 -0.03860 0.07550 -0.08696 19 7 C 1S -0.30941 -0.14306 -0.11100 0.32575 0.10969 20 1PX 0.13407 -0.09459 0.22512 0.03811 0.24268 21 1PY 0.01754 0.04451 -0.01635 0.17717 0.00801 22 1PZ 0.01981 -0.02027 0.03313 -0.01078 0.05339 23 8 C 1S 0.35182 -0.09079 -0.01119 0.33027 -0.15371 24 1PX -0.04406 -0.14596 -0.23190 -0.05505 -0.21931 25 1PY 0.00380 -0.06538 0.01919 -0.17908 -0.00449 26 1PZ -0.00781 -0.01803 -0.04330 0.00649 -0.02363 27 9 C 1S 0.15440 0.27736 0.24161 -0.07836 0.20993 28 1PX 0.10786 -0.12872 -0.00819 0.17045 -0.08492 29 1PY -0.17446 0.04817 -0.11569 -0.22925 -0.11955 30 1PZ 0.03359 -0.02531 0.00828 0.04839 0.00194 31 10 C 1S -0.30386 0.20420 -0.19989 -0.18947 -0.19941 32 1PX -0.04542 -0.12792 -0.01359 0.14624 0.07453 33 1PY -0.14232 -0.12137 -0.18582 0.18255 -0.14796 34 1PZ 0.00548 -0.00983 0.01321 0.00673 0.03112 35 11 H 1S 0.15438 -0.00741 -0.02918 0.25348 -0.07618 36 12 H 1S 0.07449 0.17053 0.15008 -0.04172 0.18228 37 13 H 1S -0.14861 0.12905 -0.12956 -0.11671 -0.17517 38 14 S 1S -0.23108 0.01712 0.36659 0.12662 -0.27012 39 1PX 0.10908 -0.07922 -0.05847 0.00427 -0.01577 40 1PY 0.00960 -0.18423 0.05626 -0.02310 -0.07812 41 1PZ -0.17832 0.00231 0.13368 0.03995 0.01490 42 1D 0 0.03621 -0.00853 -0.02631 -0.00559 0.00677 43 1D+1 0.01166 -0.00272 -0.00685 -0.00201 -0.00786 44 1D-1 -0.01070 -0.02528 0.01410 0.00078 0.00017 45 1D+2 0.00793 0.02110 -0.01241 -0.00873 0.00267 46 1D-2 -0.01014 0.02353 -0.00515 0.00659 0.01469 47 15 O 1S -0.05554 -0.26157 -0.17274 0.02033 0.22700 48 1PX -0.13428 -0.17679 0.12972 0.05773 0.00534 49 1PY 0.18890 0.14530 -0.27961 -0.01305 0.07404 50 1PZ -0.02178 -0.01911 -0.03758 -0.00468 0.16463 51 16 O 1S 0.29060 -0.06051 -0.34076 -0.09744 0.30259 52 1PX 0.02054 -0.02325 -0.01819 0.00444 0.00832 53 1PY 0.00571 -0.03955 0.01461 -0.01002 -0.03480 54 1PZ 0.00459 -0.00229 0.09483 0.03720 -0.17967 55 17 H 1S -0.13191 0.16046 -0.07193 0.05867 0.19179 56 18 H 1S -0.10363 0.16872 -0.11290 0.10017 0.15514 57 19 H 1S 0.11742 0.17847 0.01149 0.06201 -0.18245 11 12 13 14 15 O O O O O Eigenvalues -- -0.64942 -0.61639 -0.59018 -0.58773 -0.57240 1 1 C 1S 0.00086 0.08958 0.00255 0.06100 0.05595 2 1PX 0.22529 -0.08821 -0.25979 -0.14942 -0.02645 3 1PY 0.10801 0.25396 0.12648 -0.19178 0.25277 4 1PZ 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38 39 40 36 12 H 1S 0.85440 37 13 H 1S 0.00000 0.85082 38 14 S 1S 0.00000 0.00000 1.83093 39 1PX 0.00000 0.00000 0.00000 1.04394 40 1PY 0.00000 0.00000 0.00000 0.00000 0.76768 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 0.78715 42 1D 0 0.00000 0.08239 43 1D+1 0.00000 0.00000 0.10894 44 1D-1 0.00000 0.00000 0.00000 0.10145 45 1D+2 0.00000 0.00000 0.00000 0.00000 0.02260 46 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D-2 0.03905 47 15 O 1S 0.00000 1.86814 48 1PX 0.00000 0.00000 1.47814 49 1PY 0.00000 0.00000 0.00000 1.52030 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.70572 51 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 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24 1PX 0.98327 25 1PY 1.07182 26 1PZ 1.03688 27 9 C 1S 1.10460 28 1PX 1.02897 29 1PY 1.00159 30 1PZ 0.98387 31 10 C 1S 1.10438 32 1PX 1.04550 33 1PY 0.99287 34 1PZ 1.01527 35 11 H 1S 0.84792 36 12 H 1S 0.85440 37 13 H 1S 0.85082 38 14 S 1S 1.83093 39 1PX 1.04394 40 1PY 0.76768 41 1PZ 0.78715 42 1D 0 0.08239 43 1D+1 0.10894 44 1D-1 0.10145 45 1D+2 0.02260 46 1D-2 0.03905 47 15 O 1S 1.86814 48 1PX 1.47814 49 1PY 1.52030 50 1PZ 1.70572 51 16 O 1S 1.88527 52 1PX 1.77392 53 1PY 1.70557 54 1PZ 1.32672 55 17 H 1S 0.80515 56 18 H 1S 0.80717 57 19 H 1S 0.85293 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.019408 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.092937 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896948 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.606921 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.852367 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844794 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.142126 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.201155 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.119033 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.158024 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847916 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854397 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850816 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.784134 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572300 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.691473 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.805148 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807168 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 O 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.852935 Mulliken charges: 1 1 C -0.019408 2 C -0.092937 3 C 0.103052 4 C -0.606921 5 H 0.147633 6 H 0.155206 7 C -0.142126 8 C -0.201155 9 C -0.119033 10 C -0.158024 11 H 0.152084 12 H 0.145603 13 H 0.149184 14 S 1.215866 15 O -0.572300 16 O -0.691473 17 H 0.194852 18 H 0.192832 19 H 0.147065 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.282863 2 C -0.092937 3 C 0.103052 4 C -0.219238 7 C 0.005507 8 C -0.049071 9 C 0.026570 10 C -0.008840 14 S 1.215866 15 O -0.572300 16 O -0.691473 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4384 Y= -0.9138 Z= 2.6713 Tot= 3.1686 N-N= 3.431245555794D+02 E-N=-6.145796825908D+02 KE=-3.440787521927D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164541 -0.938736 2 O -1.103578 -1.088945 3 O -1.065854 -0.917355 4 O -1.003166 -0.996232 5 O -0.980814 -0.942763 6 O -0.920426 -0.884462 7 O -0.861080 -0.837761 8 O -0.810166 -0.726940 9 O -0.785186 -0.775395 10 O -0.706036 -0.673640 11 O -0.649420 -0.581872 12 O -0.616394 -0.549563 13 O -0.590182 -0.545438 14 O -0.587730 -0.554662 15 O -0.572404 -0.572022 16 O -0.545491 -0.494875 17 O -0.535320 -0.463243 18 O -0.526533 -0.505431 19 O -0.515131 -0.451842 20 O -0.487818 -0.436960 21 O -0.474627 -0.430580 22 O -0.468045 -0.414910 23 O -0.450883 -0.408016 24 O -0.445679 -0.378008 25 O -0.409674 -0.292088 26 O -0.396701 -0.290075 27 O -0.359031 -0.392901 28 O -0.348030 -0.386948 29 O -0.328845 -0.272275 30 V 0.004043 -0.285993 31 V 0.005487 -0.279922 32 V 0.010240 -0.112237 33 V 0.026795 -0.144488 34 V 0.049458 -0.127097 35 V 0.090081 -0.244023 36 V 0.111603 -0.130358 37 V 0.123283 -0.211566 38 V 0.137211 -0.203398 39 V 0.161646 -0.226168 40 V 0.170546 -0.208490 41 V 0.174431 -0.172394 42 V 0.178263 -0.222658 43 V 0.180114 -0.226655 44 V 0.185553 -0.201805 45 V 0.192944 -0.249447 46 V 0.200423 -0.249336 47 V 0.202205 -0.237412 48 V 0.206783 -0.196386 49 V 0.209264 -0.238047 50 V 0.210892 -0.180300 51 V 0.216973 -0.144597 52 V 0.220322 -0.229985 53 V 0.222543 -0.228575 54 V 0.226301 -0.190826 55 V 0.228789 -0.122957 56 V 0.233999 -0.106310 57 V 0.266784 -0.032246 Total kinetic energy from orbitals=-3.440787521927D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RPM6|ZDO|C8H8O2S1|EM2815|13-Mar-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,0.4968364946,-0.2356418105,0.160 8264938|C,1.1579000734,1.1163012657,0.129220403|C,0.4519517945,2.32961 5637,0.0762115079|C,-1.0363771556,2.4027798435,0.1086717873|H,3.114027 8801,0.1912300607,0.1544050168|H,0.8848945298,-0.8660815775,0.98927963 53|C,2.5641792868,1.1314931673,0.1183910596|C,1.1696480666,3.540451891 2,0.0145051576|C,2.5628817533,3.5446750414,0.0059817031|C,3.2648657726 ,2.3345530835,0.0594404164|H,0.6292736238,4.4846698376,-0.0298795445|H ,3.1053330737,4.4873967326,-0.0441199579|H,4.353111842,2.3338050898,0. 0523882695|S,-1.8562362635,0.8718479399,-0.4458166364|O,-0.9038326577, -0.2081838889,0.4335519124|O,-1.5879205847,0.7203418446,-1.8770322517| H,-1.3769764566,2.6056222612,1.145009916|H,-1.405589121,3.2455546724,- 0.5087209437|H,0.6451992378,-0.7644744516,-0.8059754144||Version=EM64W -G09RevD.01|State=1-A|HF=-0.0780081|RMSD=9.978e-009|RMSF=2.488e-005|Di pole=0.1640856,0.6313991,1.062296|PG=C01 [X(C8H8O2S1)]||@ HERE WE GO...... SLIDING DOWN THE RAZOR BLADE OF LIFE...... TOM LEHRER Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 11:14:28 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo Product Minimum PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4968364946,-0.2356418105,0.1608264938 C,0,1.1579000734,1.1163012657,0.129220403 C,0,0.4519517945,2.329615637,0.0762115079 C,0,-1.0363771556,2.4027798435,0.1086717873 H,0,3.1140278801,0.1912300607,0.1544050168 H,0,0.8848945298,-0.8660815775,0.9892796353 C,0,2.5641792868,1.1314931673,0.1183910596 C,0,1.1696480666,3.5404518912,0.0145051576 C,0,2.5628817533,3.5446750414,0.0059817031 C,0,3.2648657726,2.3345530835,0.0594404164 H,0,0.6292736238,4.4846698376,-0.0298795445 H,0,3.1053330737,4.4873967326,-0.0441199579 H,0,4.353111842,2.3338050898,0.0523882695 S,0,-1.8562362635,0.8718479399,-0.4458166364 O,0,-0.9038326577,-0.2081838889,0.4335519124 O,0,-1.5879205847,0.7203418446,-1.8770322517 H,0,-1.3769764566,2.6056222612,1.145009916 H,0,-1.405589121,3.2455546724,-0.5087209437 H,0,0.6451992378,-0.7644744516,-0.8059754144 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5052 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.111 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.4272 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.1119 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4047 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4064 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4089 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.823 calculate D2E/DX2 analytically ! ! R10 R(4,17) 1.1096 calculate D2E/DX2 analytically ! ! R11 R(4,18) 1.108 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.0898 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.3935 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.3933 calculate D2E/DX2 analytically ! ! R15 R(8,11) 1.0888 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.4 calculate D2E/DX2 analytically ! ! R17 R(9,12) 1.0888 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.0883 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.6873 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.8336 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 114.6915 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 110.5062 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 102.1931 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 109.382 calculate D2E/DX2 analytically ! ! A6 A(15,1,19) 107.8328 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 123.7692 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 116.6795 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.5301 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 122.9152 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 119.2063 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 117.8677 calculate D2E/DX2 analytically ! ! A13 A(3,4,14) 113.6552 calculate D2E/DX2 analytically ! ! A14 A(3,4,17) 109.6234 calculate D2E/DX2 analytically ! ! A15 A(3,4,18) 110.9732 calculate D2E/DX2 analytically ! ! A16 A(14,4,17) 107.431 calculate D2E/DX2 analytically ! ! A17 A(14,4,18) 108.627 calculate D2E/DX2 analytically ! ! A18 A(17,4,18) 106.2057 calculate D2E/DX2 analytically ! ! A19 A(2,7,5) 119.6638 calculate D2E/DX2 analytically ! ! A20 A(2,7,10) 120.8264 calculate D2E/DX2 analytically ! ! A21 A(5,7,10) 119.5097 calculate D2E/DX2 analytically ! ! A22 A(3,8,9) 120.8145 calculate D2E/DX2 analytically ! ! A23 A(3,8,11) 119.6206 calculate D2E/DX2 analytically ! ! A24 A(9,8,11) 119.5647 calculate D2E/DX2 analytically ! ! A25 A(8,9,10) 119.9039 calculate D2E/DX2 analytically ! ! A26 A(8,9,12) 120.0731 calculate D2E/DX2 analytically ! ! A27 A(10,9,12) 120.0229 calculate D2E/DX2 analytically ! ! A28 A(7,10,9) 119.7184 calculate D2E/DX2 analytically ! ! A29 A(7,10,13) 120.1657 calculate D2E/DX2 analytically ! ! A30 A(9,10,13) 120.1158 calculate D2E/DX2 analytically ! ! A31 A(4,14,15) 97.1908 calculate D2E/DX2 analytically ! ! A32 A(4,14,16) 107.5675 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 109.8654 calculate D2E/DX2 analytically ! ! A34 A(1,15,14) 117.8193 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -129.1373 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 52.5491 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -13.3754 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) 168.311 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) 108.753 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,7) -69.5607 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,14) 48.4564 calculate D2E/DX2 analytically ! ! D8 D(6,1,15,14) 169.6635 calculate D2E/DX2 analytically ! ! D9 D(19,1,15,14) -75.1115 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 2.8877 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -178.3339 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,4) -178.8441 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,8) -0.0657 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,5) -1.3062 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,10) 178.5645 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,5) -179.6951 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,10) 0.1756 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,14) -23.3654 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,17) 96.8585 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,18) -146.1415 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,14) 157.8408 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,17) -81.9354 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,18) 35.0647 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,9) -0.0145 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,11) 179.814 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,9) 178.8255 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,11) -1.346 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,15) 45.7662 calculate D2E/DX2 analytically ! ! D29 D(3,4,14,16) -67.7623 calculate D2E/DX2 analytically ! ! D30 D(17,4,14,15) -75.6884 calculate D2E/DX2 analytically ! ! D31 D(17,4,14,16) 170.7831 calculate D2E/DX2 analytically ! ! D32 D(18,4,14,15) 169.8226 calculate D2E/DX2 analytically ! ! D33 D(18,4,14,16) 56.2942 calculate D2E/DX2 analytically ! ! D34 D(2,7,10,9) -0.2031 calculate D2E/DX2 analytically ! ! D35 D(2,7,10,13) 179.9533 calculate D2E/DX2 analytically ! ! D36 D(5,7,10,9) 179.6678 calculate D2E/DX2 analytically ! ! D37 D(5,7,10,13) -0.1758 calculate D2E/DX2 analytically ! ! D38 D(3,8,9,10) -0.0126 calculate D2E/DX2 analytically ! ! D39 D(3,8,9,12) 179.869 calculate D2E/DX2 analytically ! ! D40 D(11,8,9,10) -179.8412 calculate D2E/DX2 analytically ! ! D41 D(11,8,9,12) 0.0405 calculate D2E/DX2 analytically ! ! D42 D(8,9,10,7) 0.1206 calculate D2E/DX2 analytically ! ! D43 D(8,9,10,13) 179.9643 calculate D2E/DX2 analytically ! ! D44 D(12,9,10,7) -179.7611 calculate D2E/DX2 analytically ! ! D45 D(12,9,10,13) 0.0826 calculate D2E/DX2 analytically ! ! D46 D(4,14,15,1) -60.9932 calculate D2E/DX2 analytically ! ! D47 D(16,14,15,1) 50.6642 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 0.496836 -0.235642 0.160826 2 6 0 1.157900 1.116301 0.129220 3 6 0 0.451952 2.329616 0.076212 4 6 0 -1.036377 2.402780 0.108672 5 1 0 3.114028 0.191230 0.154405 6 1 0 0.884895 -0.866082 0.989280 7 6 0 2.564179 1.131493 0.118391 8 6 0 1.169648 3.540452 0.014505 9 6 0 2.562882 3.544675 0.005982 10 6 0 3.264866 2.334553 0.059440 11 1 0 0.629274 4.484670 -0.029880 12 1 0 3.105333 4.487397 -0.044120 13 1 0 4.353112 2.333805 0.052388 14 16 0 -1.856236 0.871848 -0.445817 15 8 0 -0.903833 -0.208184 0.433552 16 8 0 -1.587921 0.720342 -1.877032 17 1 0 -1.376976 2.605622 1.145010 18 1 0 -1.405589 3.245555 -0.508721 19 1 0 0.645199 -0.764474 -0.805975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505242 0.000000 3 C 2.567045 1.404744 0.000000 4 C 3.052005 2.543679 1.490480 0.000000 5 H 2.651783 2.163984 3.415473 4.703074 0.000000 6 H 1.111026 2.178090 3.351658 3.892584 2.604603 7 C 2.478864 1.406403 2.428741 3.818412 1.089828 8 C 3.838355 2.426892 1.408907 2.483891 3.875238 9 C 4.310837 2.808231 2.436663 3.777451 3.401674 10 C 3.778646 2.434812 2.812968 4.302066 2.150722 11 H 4.726018 3.413307 2.164938 2.669804 4.964030 12 H 5.399384 3.897028 3.422124 4.639260 4.300760 13 H 4.635156 3.420175 3.901235 5.390224 2.477169 14 S 2.670487 3.078221 2.779448 1.823014 5.052428 15 O 1.427238 2.469336 2.899357 2.634435 4.047303 16 O 3.068059 3.423648 3.250539 2.660417 5.149273 17 H 3.542961 3.110547 2.136232 1.109572 5.194199 18 H 4.023213 3.392958 2.152103 1.108044 5.495050 19 H 1.111927 2.162122 3.223196 3.700781 2.816171 6 7 8 9 10 6 H 0.000000 7 C 2.751136 0.000000 8 C 4.522036 2.785425 0.000000 9 C 4.820507 2.415799 1.393266 0.000000 10 C 4.095476 1.393481 2.417881 1.400012 0.000000 11 H 5.452941 3.874227 1.088817 2.150283 3.402547 12 H 5.887104 3.403138 2.155694 1.088801 2.161229 13 H 4.810984 2.156430 3.404684 2.161778 1.088269 14 S 3.548760 4.463835 4.060704 5.184277 5.349811 15 O 1.985247 3.731108 4.304323 5.126878 4.897297 16 O 4.104546 4.625007 4.374371 5.362067 5.468559 17 H 4.146449 4.331248 2.938919 4.207337 4.774792 18 H 4.939218 4.541100 2.644348 4.012873 4.792273 19 H 1.814034 2.851601 4.413686 4.785974 4.149165 11 12 13 14 15 11 H 0.000000 12 H 2.476102 0.000000 13 H 4.301158 2.490828 0.000000 14 S 4.404911 6.152294 6.398557 0.000000 15 O 4.958635 6.192742 5.851706 1.687255 0.000000 16 O 4.743215 6.291017 6.451495 1.464010 2.582428 17 H 2.989352 5.004618 5.839659 2.401331 2.940670 18 H 2.430095 4.701749 5.857369 2.416924 3.614962 19 H 5.306232 5.849345 4.907621 3.010722 2.060434 16 17 18 19 16 O 0.000000 17 H 3.568125 0.000000 18 H 2.877885 1.773459 0.000000 19 H 2.887675 4.387834 4.513804 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 0.512144 1.679784 0.170759 2 6 0 -0.662714 0.741410 0.100637 3 6 0 -0.558791 -0.652017 0.245083 4 6 0 0.727889 -1.341307 0.546521 5 1 0 -2.000352 2.399964 -0.277190 6 1 0 0.330836 2.516707 0.878619 7 6 0 -1.918038 1.319610 -0.159782 8 6 0 -1.718185 -1.443787 0.127080 9 6 0 -2.957425 -0.860948 -0.129387 10 6 0 -3.059282 0.528000 -0.272499 11 1 0 -1.644891 -2.524779 0.234808 12 1 0 -3.845304 -1.484551 -0.220373 13 1 0 -4.025421 0.986832 -0.473447 14 16 0 2.201560 -0.385366 0.058825 15 8 0 1.708367 1.099666 0.689912 16 8 0 2.223066 -0.321954 -1.403653 17 1 0 0.801637 -1.532520 1.637002 18 1 0 0.770976 -2.333425 0.054988 19 1 0 0.742495 2.091448 -0.836144 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1478704 0.7371230 0.6157529 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.967811653672 3.174331755755 0.322687861722 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.252348776254 1.401062703366 0.190176317789 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 -1.055961058922 -1.232133389673 0.463140037206 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.375510853488 -2.534702530731 1.032775654867 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -3.780116681072 4.535274907741 -0.523814013726 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 H6 Shell 6 S 6 bf 18 - 18 0.625189275440 4.755886901398 1.660348854587 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 C7 Shell 7 SP 6 bf 19 - 22 -3.624566017144 2.493701687535 -0.301943635908 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 -3.246899575631 -2.728361186842 0.240146480194 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 C9 Shell 9 SP 6 bf 27 - 30 -5.588722953130 -1.626956521201 -0.244506516943 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 31 - 34 -5.781205449042 0.997776248174 -0.514948526422 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -3.108392936278 -4.771140824642 0.443723162231 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -7.266570615579 -2.805395363201 -0.416445265422 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.606942456088 1.864841735214 -0.894685738360 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 S14 Shell 14 SPD 6 bf 38 - 46 4.160346147187 -0.728235661125 0.111162233760 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 O15 Shell 15 SP 6 bf 47 - 50 3.228346130881 2.078067594205 1.303745183372 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 O16 Shell 16 SP 6 bf 51 - 54 4.200986827796 -0.608404375695 -2.652520690052 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 H17 Shell 17 S 6 bf 55 - 55 1.514874938576 -2.896043489257 3.093485630274 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 H18 Shell 18 S 6 bf 56 - 56 1.456932874928 -4.409534782819 0.103912118453 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 1.403111513450 3.952263147185 -1.580082469795 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 343.1245555794 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo Product Minimum 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) = -0.780081175584E-01 A.U. after 2 cycles NFock= 1 Conv=0.21D-08 -V/T= 0.9977 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=2.54D-01 Max=2.86D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.79D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.51D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.02D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 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 -- -1.16454 -1.10358 -1.06585 -1.00317 -0.98081 Alpha occ. eigenvalues -- -0.92043 -0.86108 -0.81017 -0.78519 -0.70604 Alpha occ. eigenvalues -- -0.64942 -0.61639 -0.59018 -0.58773 -0.57240 Alpha occ. eigenvalues -- -0.54549 -0.53532 -0.52653 -0.51513 -0.48782 Alpha occ. eigenvalues -- -0.47463 -0.46804 -0.45088 -0.44568 -0.40967 Alpha occ. eigenvalues -- -0.39670 -0.35903 -0.34803 -0.32884 Alpha virt. eigenvalues -- 0.00404 0.00549 0.01024 0.02680 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11160 0.12328 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18011 0.18555 Alpha virt. eigenvalues -- 0.19294 0.20042 0.20221 0.20678 0.20926 Alpha virt. eigenvalues -- 0.21089 0.21697 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22879 0.23400 0.26678 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16454 -1.10358 -1.06585 -1.00317 -0.98081 1 1 C 1S 0.15970 0.14898 0.36700 -0.17374 -0.25615 2 1PX 0.05345 -0.05716 0.13884 0.01002 0.20524 3 1PY -0.07901 -0.04148 -0.08323 -0.02402 -0.00141 4 1PZ 0.00709 0.00313 0.06301 0.00171 0.04544 5 2 C 1S 0.13491 0.37696 0.08376 -0.08731 -0.40035 6 1PX 0.04683 -0.08871 0.12520 0.08305 -0.03703 7 1PY -0.02773 -0.06022 0.06367 -0.18465 -0.07258 8 1PZ 0.00420 -0.00776 0.01758 0.03361 0.00504 9 3 C 1S 0.15973 0.35994 -0.04329 0.37754 -0.14139 10 1PX 0.05299 -0.10720 0.06757 0.08002 -0.09554 11 1PY 0.01739 0.05704 0.05006 -0.14385 -0.13091 12 1PZ -0.00120 -0.01819 0.01160 0.03347 -0.00323 13 4 C 1S 0.22089 0.08667 -0.01478 0.45323 -0.10481 14 1PX 0.04327 -0.08731 -0.00313 -0.09110 0.03343 15 1PY 0.07354 0.02217 0.02657 0.01804 -0.02465 16 1PZ -0.04505 0.00090 0.02277 -0.00242 0.01042 17 5 H 1S 0.01295 0.10547 -0.00937 -0.13643 -0.09332 18 6 H 1S 0.04351 0.05951 0.13816 -0.08642 -0.11711 19 7 C 1S 0.04288 0.35052 -0.06861 -0.31496 -0.17488 20 1PX 0.02224 0.02268 0.05801 0.03061 -0.18250 21 1PY -0.01756 -0.12440 0.04712 0.02031 -0.03987 22 1PZ 0.00427 0.01580 0.00582 0.00343 -0.02532 23 8 C 1S 0.05650 0.33981 -0.14661 0.22413 0.23045 24 1PX 0.02786 -0.00085 0.02548 0.14481 -0.14627 25 1PY 0.02141 0.12816 -0.03652 -0.00803 0.01159 26 1PZ 0.00122 -0.01065 0.00839 0.02607 -0.02462 27 9 C 1S 0.02558 0.32912 -0.16882 -0.08269 0.39495 28 1PX 0.01648 0.10603 -0.03765 0.05674 0.02480 29 1PY 0.00580 0.07179 -0.02730 -0.10685 0.01227 30 1PZ 0.00193 0.01126 -0.00363 0.01933 0.00333 31 10 C 1S 0.02341 0.33001 -0.15148 -0.27924 0.21839 32 1PX 0.01523 0.11705 -0.02943 -0.05482 -0.04715 33 1PY -0.00479 -0.05074 0.03494 -0.03744 -0.14174 34 1PZ 0.00273 0.02397 -0.00791 -0.00546 0.00559 35 11 H 1S 0.01991 0.09964 -0.04914 0.11602 0.09261 36 12 H 1S 0.00510 0.09403 -0.05574 -0.03058 0.16651 37 13 H 1S 0.00440 0.09409 -0.04936 -0.11141 0.08993 38 14 S 1S 0.57492 -0.13906 -0.09886 0.05079 0.06397 39 1PX -0.13613 -0.02067 -0.06329 -0.10824 0.00660 40 1PY 0.07313 -0.00651 0.12852 -0.07501 0.11877 41 1PZ -0.20553 0.10476 0.20827 0.14457 0.06359 42 1D 0 0.05189 -0.02767 -0.05178 -0.03489 -0.00942 43 1D+1 -0.01458 0.00175 -0.00199 -0.00683 -0.00252 44 1D-1 0.00320 -0.00022 0.00988 0.00004 0.01582 45 1D+2 -0.00667 0.00362 -0.00980 0.00603 -0.01820 46 1D-2 -0.00051 -0.00047 -0.01507 0.01482 -0.01171 47 15 O 1S 0.31749 0.03111 0.63206 -0.07069 0.41993 48 1PX -0.04880 -0.05270 -0.17334 0.04240 0.06527 49 1PY -0.10254 0.02507 0.02492 -0.06982 -0.07065 50 1PZ -0.11059 0.00215 -0.09430 0.03234 -0.02651 51 16 O 1S 0.47690 -0.21031 -0.35808 -0.24812 -0.06437 52 1PX -0.03115 -0.00195 -0.00831 -0.01981 0.00555 53 1PY -0.00199 0.00471 0.03185 -0.01388 0.02036 54 1PZ 0.27577 -0.09676 -0.13304 -0.05794 -0.00456 55 17 H 1S 0.07426 0.03832 0.00258 0.19820 -0.03821 56 18 H 1S 0.08062 0.03200 -0.02503 0.19620 -0.03731 57 19 H 1S 0.06363 0.05326 0.13147 -0.08115 -0.11103 6 7 8 9 10 O O O O O Eigenvalues -- -0.92043 -0.86108 -0.81017 -0.78519 -0.70604 1 1 C 1S 0.26739 0.36138 0.00296 0.05399 -0.19457 2 1PX 0.02480 -0.00764 -0.20687 -0.02037 -0.03677 3 1PY 0.02923 0.09682 -0.06650 0.12562 -0.10096 4 1PZ 0.01278 -0.00898 -0.09333 -0.02372 0.12206 5 2 C 1S 0.03918 -0.16147 0.23347 -0.15109 0.17299 6 1PX 0.12428 0.18599 0.04467 -0.16050 -0.14678 7 1PY -0.01190 0.16721 0.06181 0.30379 0.07638 8 1PZ 0.02026 0.01272 -0.01571 -0.05703 0.00954 9 3 C 1S 0.09511 -0.20250 -0.15179 -0.24690 -0.13565 10 1PX -0.15666 0.17960 -0.01729 -0.10845 0.12437 11 1PY -0.02421 -0.10231 0.20903 -0.26041 0.11085 12 1PZ -0.02611 0.04007 -0.03591 0.00273 0.04677 13 4 C 1S -0.26747 0.31458 -0.13766 0.06778 0.23356 14 1PX -0.10357 0.08403 0.19896 0.10281 0.03265 15 1PY -0.01944 -0.06447 0.11155 -0.13226 -0.14107 16 1PZ -0.02037 0.02029 -0.01204 0.01819 0.11156 17 5 H 1S -0.13638 -0.03094 -0.07225 0.25044 0.03932 18 6 H 1S 0.12802 0.19472 -0.03860 0.07550 -0.08696 19 7 C 1S -0.30941 -0.14306 -0.11100 0.32575 0.10969 20 1PX 0.13407 -0.09459 0.22512 0.03811 0.24268 21 1PY 0.01754 0.04451 -0.01635 0.17717 0.00801 22 1PZ 0.01981 -0.02027 0.03313 -0.01078 0.05339 23 8 C 1S 0.35182 -0.09079 -0.01119 0.33027 -0.15371 24 1PX -0.04406 -0.14596 -0.23190 -0.05505 -0.21931 25 1PY 0.00380 -0.06538 0.01919 -0.17908 -0.00449 26 1PZ -0.00781 -0.01803 -0.04330 0.00649 -0.02363 27 9 C 1S 0.15440 0.27736 0.24161 -0.07836 0.20993 28 1PX 0.10786 -0.12872 -0.00819 0.17045 -0.08492 29 1PY -0.17446 0.04817 -0.11569 -0.22925 -0.11955 30 1PZ 0.03359 -0.02531 0.00828 0.04839 0.00194 31 10 C 1S -0.30386 0.20420 -0.19989 -0.18947 -0.19941 32 1PX -0.04542 -0.12792 -0.01359 0.14624 0.07453 33 1PY -0.14232 -0.12137 -0.18582 0.18255 -0.14796 34 1PZ 0.00548 -0.00983 0.01321 0.00673 0.03112 35 11 H 1S 0.15438 -0.00741 -0.02918 0.25348 -0.07618 36 12 H 1S 0.07449 0.17053 0.15008 -0.04172 0.18228 37 13 H 1S -0.14861 0.12905 -0.12956 -0.11671 -0.17517 38 14 S 1S -0.23108 0.01712 0.36659 0.12662 -0.27012 39 1PX 0.10908 -0.07922 -0.05847 0.00427 -0.01577 40 1PY 0.00960 -0.18423 0.05626 -0.02310 -0.07812 41 1PZ -0.17832 0.00231 0.13368 0.03995 0.01490 42 1D 0 0.03621 -0.00853 -0.02631 -0.00559 0.00677 43 1D+1 0.01166 -0.00272 -0.00685 -0.00201 -0.00786 44 1D-1 -0.01070 -0.02528 0.01410 0.00078 0.00017 45 1D+2 0.00793 0.02110 -0.01241 -0.00873 0.00267 46 1D-2 -0.01014 0.02353 -0.00515 0.00659 0.01469 47 15 O 1S -0.05554 -0.26157 -0.17274 0.02033 0.22700 48 1PX -0.13428 -0.17679 0.12972 0.05773 0.00534 49 1PY 0.18890 0.14530 -0.27961 -0.01305 0.07404 50 1PZ -0.02178 -0.01911 -0.03758 -0.00468 0.16463 51 16 O 1S 0.29060 -0.06051 -0.34076 -0.09744 0.30259 52 1PX 0.02054 -0.02325 -0.01819 0.00444 0.00832 53 1PY 0.00571 -0.03955 0.01461 -0.01002 -0.03480 54 1PZ 0.00459 -0.00229 0.09483 0.03720 -0.17967 55 17 H 1S -0.13191 0.16046 -0.07193 0.05867 0.19179 56 18 H 1S -0.10363 0.16872 -0.11290 0.10017 0.15514 57 19 H 1S 0.11742 0.17847 0.01149 0.06201 -0.18245 11 12 13 14 15 O O O O O Eigenvalues -- -0.64942 -0.61639 -0.59018 -0.58773 -0.57240 1 1 C 1S 0.00086 0.08958 0.00255 0.06100 0.05595 2 1PX 0.22529 -0.08821 -0.25979 -0.14942 -0.02645 3 1PY 0.10801 0.25396 0.12648 -0.19178 0.25277 4 1PZ 0.15262 -0.26904 0.39558 0.01328 0.15421 5 2 C 1S -0.06727 -0.03177 0.10495 0.08002 -0.18466 6 1PX -0.19637 -0.14066 -0.04777 0.17820 0.01989 7 1PY -0.12919 0.14339 0.14372 0.05250 -0.08513 8 1PZ 0.01021 -0.09703 0.15925 0.07084 0.18037 9 3 C 1S -0.07665 -0.01900 -0.00058 -0.19540 0.12560 10 1PX -0.18162 -0.12680 -0.15661 -0.07451 0.06230 11 1PY 0.09902 -0.17476 -0.06653 0.10969 0.01097 12 1PZ -0.05005 0.00068 0.07434 0.06736 0.21998 13 4 C 1S 0.02324 0.06456 -0.06719 0.01789 0.00302 14 1PX 0.26109 -0.07549 0.04938 0.19599 -0.11387 15 1PY -0.07679 -0.21649 -0.06317 -0.01849 0.32617 16 1PZ -0.03128 0.11469 0.04762 0.26729 0.34142 17 5 H 1S -0.16356 -0.14494 -0.06837 -0.21080 0.16618 18 6 H 1S 0.08584 0.06784 0.26559 -0.04979 0.23611 19 7 C 1S -0.01002 -0.07927 -0.10498 -0.12598 0.06171 20 1PX -0.00864 0.17100 0.15446 -0.14252 -0.17820 21 1PY -0.24569 -0.15295 -0.00207 -0.21840 0.17685 22 1PZ 0.03412 0.01524 0.11398 0.02135 0.04529 23 8 C 1S -0.03056 -0.06260 0.06211 0.15458 -0.05210 24 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0.00000 0.00000 0.00000 38 14 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 36 37 38 39 40 36 12 H 1S 0.85440 37 13 H 1S 0.00000 0.85082 38 14 S 1S 0.00000 0.00000 1.83093 39 1PX 0.00000 0.00000 0.00000 1.04394 40 1PY 0.00000 0.00000 0.00000 0.00000 0.76768 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 0.78715 42 1D 0 0.00000 0.08239 43 1D+1 0.00000 0.00000 0.10894 44 1D-1 0.00000 0.00000 0.00000 0.10145 45 1D+2 0.00000 0.00000 0.00000 0.00000 0.02260 46 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D-2 0.03905 47 15 O 1S 0.00000 1.86814 48 1PX 0.00000 0.00000 1.47814 49 1PY 0.00000 0.00000 0.00000 1.52030 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.70572 51 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 O 1S 1.88527 52 1PX 0.00000 1.77392 53 1PY 0.00000 0.00000 1.70557 54 1PZ 0.00000 0.00000 0.00000 1.32672 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.80515 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 0.80717 57 19 H 1S 0.00000 0.85293 Gross orbital populations: 1 1 1 C 1S 1.09747 2 1PX 0.82916 3 1PY 0.99123 4 1PZ 1.10154 5 2 C 1S 1.10259 6 1PX 0.97856 7 1PY 0.98099 8 1PZ 1.03080 9 3 C 1S 1.07826 10 1PX 0.91974 11 1PY 0.93783 12 1PZ 0.96112 13 4 C 1S 1.13369 14 1PX 1.11263 15 1PY 1.16927 16 1PZ 1.19132 17 5 H 1S 0.85237 18 6 H 1S 0.84479 19 7 C 1S 1.10518 20 1PX 0.97016 21 1PY 1.06469 22 1PZ 1.00210 23 8 C 1S 1.10918 24 1PX 0.98327 25 1PY 1.07182 26 1PZ 1.03688 27 9 C 1S 1.10460 28 1PX 1.02897 29 1PY 1.00159 30 1PZ 0.98387 31 10 C 1S 1.10438 32 1PX 1.04550 33 1PY 0.99287 34 1PZ 1.01527 35 11 H 1S 0.84792 36 12 H 1S 0.85440 37 13 H 1S 0.85082 38 14 S 1S 1.83093 39 1PX 1.04394 40 1PY 0.76768 41 1PZ 0.78715 42 1D 0 0.08239 43 1D+1 0.10894 44 1D-1 0.10145 45 1D+2 0.02260 46 1D-2 0.03905 47 15 O 1S 1.86814 48 1PX 1.47814 49 1PY 1.52030 50 1PZ 1.70572 51 16 O 1S 1.88527 52 1PX 1.77392 53 1PY 1.70557 54 1PZ 1.32672 55 17 H 1S 0.80515 56 18 H 1S 0.80717 57 19 H 1S 0.85293 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.019408 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.092937 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896948 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.606921 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.852367 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844794 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.142125 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.201155 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.119033 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.158024 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847916 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854397 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850816 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.784134 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572299 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.691473 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.805148 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807168 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 O 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.852935 Mulliken charges: 1 1 C -0.019408 2 C -0.092937 3 C 0.103052 4 C -0.606921 5 H 0.147633 6 H 0.155206 7 C -0.142125 8 C -0.201155 9 C -0.119033 10 C -0.158024 11 H 0.152084 12 H 0.145603 13 H 0.149184 14 S 1.215866 15 O -0.572299 16 O -0.691473 17 H 0.194852 18 H 0.192832 19 H 0.147065 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.282863 2 C -0.092937 3 C 0.103052 4 C -0.219238 7 C 0.005508 8 C -0.049071 9 C 0.026570 10 C -0.008840 14 S 1.215866 15 O -0.572299 16 O -0.691473 APT charges: 1 1 C 0.083933 2 C -0.109831 3 C 0.192388 4 C -0.813515 5 H 0.170473 6 H 0.131687 7 C -0.124424 8 C -0.242680 9 C -0.133385 10 C -0.241855 11 H 0.178509 12 H 0.180704 13 H 0.188372 14 S 1.564125 15 O -0.781365 16 O -0.775025 17 H 0.200746 18 H 0.217833 19 H 0.113322 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.328942 2 C -0.109831 3 C 0.192388 4 C -0.394936 7 C 0.046049 8 C -0.064171 9 C 0.047319 10 C -0.053483 14 S 1.564125 15 O -0.781365 16 O -0.775025 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4384 Y= -0.9138 Z= 2.6713 Tot= 3.1686 N-N= 3.431245555794D+02 E-N=-6.145796825591D+02 KE=-3.440787522163D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164541 -0.938736 2 O -1.103578 -1.088945 3 O -1.065854 -0.917355 4 O -1.003166 -0.996232 5 O -0.980814 -0.942763 6 O -0.920426 -0.884462 7 O -0.861080 -0.837761 8 O -0.810166 -0.726940 9 O -0.785186 -0.775395 10 O -0.706036 -0.673640 11 O -0.649420 -0.581872 12 O -0.616394 -0.549563 13 O -0.590182 -0.545438 14 O -0.587730 -0.554662 15 O -0.572404 -0.572022 16 O -0.545491 -0.494874 17 O -0.535320 -0.463243 18 O -0.526533 -0.505431 19 O -0.515131 -0.451842 20 O -0.487818 -0.436960 21 O -0.474627 -0.430580 22 O -0.468045 -0.414910 23 O -0.450883 -0.408016 24 O -0.445679 -0.378008 25 O -0.409674 -0.292088 26 O -0.396701 -0.290075 27 O -0.359031 -0.392901 28 O -0.348030 -0.386948 29 O -0.328845 -0.272275 30 V 0.004043 -0.285993 31 V 0.005487 -0.279922 32 V 0.010240 -0.112237 33 V 0.026795 -0.144488 34 V 0.049458 -0.127097 35 V 0.090081 -0.244023 36 V 0.111603 -0.130358 37 V 0.123283 -0.211566 38 V 0.137211 -0.203398 39 V 0.161646 -0.226168 40 V 0.170546 -0.208490 41 V 0.174431 -0.172394 42 V 0.178263 -0.222658 43 V 0.180114 -0.226655 44 V 0.185553 -0.201805 45 V 0.192944 -0.249447 46 V 0.200423 -0.249336 47 V 0.202205 -0.237412 48 V 0.206783 -0.196386 49 V 0.209264 -0.238047 50 V 0.210892 -0.180300 51 V 0.216973 -0.144597 52 V 0.220322 -0.229985 53 V 0.222543 -0.228575 54 V 0.226301 -0.190826 55 V 0.228789 -0.122957 56 V 0.233999 -0.106310 57 V 0.266784 -0.032246 Total kinetic energy from orbitals=-3.440787522163D+01 Exact polarizability: 119.808 0.587 102.542 1.195 -0.654 50.120 Approx polarizability: 87.903 -0.847 93.871 3.025 -0.577 44.318 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 --- -0.3951 -0.1062 -0.0808 1.2122 1.6123 2.8663 Low frequencies --- 28.3176 97.2644 141.3067 Diagonal vibrational polarizability: 180.0884297 48.4991514 57.7720811 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 -- 28.3159 97.2643 141.3067 Red. masses -- 4.1164 5.3648 2.9710 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.6863 9.0664 11.3929 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.19 -0.06 0.05 -0.01 -0.08 0.05 0.22 2 6 0.02 0.01 0.09 -0.05 0.04 0.08 -0.03 0.01 0.02 3 6 0.03 0.01 0.09 -0.01 0.03 -0.05 -0.03 0.01 0.03 4 6 0.02 0.06 0.21 -0.01 0.07 0.06 -0.01 -0.01 -0.11 5 1 0.03 -0.01 -0.03 -0.14 0.05 0.42 -0.01 -0.02 -0.18 6 1 0.01 -0.11 0.37 0.00 0.03 0.04 -0.10 -0.19 0.50 7 6 0.04 -0.01 -0.03 -0.09 0.03 0.24 -0.02 -0.01 -0.10 8 6 0.05 -0.01 -0.02 0.04 -0.01 -0.22 -0.04 0.02 0.11 9 6 0.07 -0.03 -0.13 0.01 -0.02 -0.14 -0.04 0.00 0.07 10 6 0.06 -0.03 -0.14 -0.06 0.00 0.14 -0.02 -0.01 -0.09 11 1 0.06 -0.01 -0.02 0.09 -0.02 -0.41 -0.05 0.03 0.21 12 1 0.09 -0.04 -0.22 0.05 -0.05 -0.28 -0.05 0.01 0.15 13 1 0.07 -0.04 -0.22 -0.09 0.00 0.27 0.00 -0.02 -0.19 14 16 -0.03 0.00 -0.08 0.01 0.02 0.03 0.01 0.02 -0.03 15 8 0.08 0.01 -0.02 0.03 0.10 -0.19 0.02 0.01 -0.06 16 8 -0.25 -0.06 -0.08 0.14 -0.29 0.03 0.18 -0.11 -0.03 17 1 0.07 0.31 0.25 -0.07 0.17 0.08 0.04 -0.16 -0.14 18 1 0.01 -0.05 0.43 0.02 0.02 0.16 -0.03 0.06 -0.25 19 1 -0.09 0.24 0.26 -0.20 0.10 -0.02 -0.17 0.39 0.34 4 5 6 A A A Frequencies -- 225.4721 254.9836 294.2696 Red. masses -- 3.1047 3.3781 7.3466 Frc consts -- 0.0930 0.1294 0.3748 IR Inten -- 5.3411 3.3001 19.7230 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.08 0.00 0.06 -0.01 0.03 0.07 -0.02 2 6 -0.04 0.01 0.18 0.06 -0.02 0.00 -0.06 0.19 -0.02 3 6 -0.03 0.01 0.18 0.05 -0.02 -0.02 0.08 0.19 -0.01 4 6 0.00 -0.03 -0.04 0.02 -0.13 -0.16 0.04 0.08 -0.09 5 1 -0.04 0.03 0.28 0.07 -0.01 0.02 -0.24 0.06 0.05 6 1 0.11 0.15 -0.27 -0.04 0.05 -0.02 0.08 0.23 -0.21 7 6 -0.03 0.01 0.16 0.06 -0.01 0.01 -0.12 0.07 0.01 8 6 -0.04 0.02 0.16 0.03 -0.01 0.00 0.16 0.08 0.05 9 6 0.01 -0.01 -0.16 0.04 0.00 0.00 0.11 -0.06 0.00 10 6 0.02 -0.01 -0.16 0.06 0.01 -0.01 -0.02 -0.07 -0.02 11 1 -0.07 0.03 0.28 0.02 -0.01 0.00 0.27 0.09 0.12 12 1 0.05 -0.03 -0.38 0.04 0.02 0.00 0.19 -0.16 -0.01 13 1 0.06 -0.02 -0.38 0.07 0.01 -0.03 -0.07 -0.19 -0.06 14 16 0.00 -0.01 -0.02 -0.04 0.07 0.08 0.03 0.03 -0.07 15 8 0.01 0.01 -0.05 0.03 0.11 -0.03 -0.23 -0.18 0.32 16 8 0.06 0.05 -0.02 -0.22 -0.13 0.06 -0.03 -0.28 -0.09 17 1 0.11 -0.22 -0.09 -0.03 -0.61 -0.26 0.05 -0.01 -0.10 18 1 -0.07 0.05 -0.22 0.05 0.08 -0.61 -0.06 0.11 -0.17 19 1 -0.05 -0.27 -0.20 -0.03 0.06 -0.02 0.29 -0.16 -0.05 7 8 9 A A A Frequencies -- 338.9220 393.0015 410.1104 Red. masses -- 5.8638 8.9874 2.4874 Frc consts -- 0.3969 0.8178 0.2465 IR Inten -- 20.2373 26.3314 12.0476 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.13 0.01 0.09 -0.17 0.05 0.01 -0.03 0.00 2 6 -0.01 0.21 -0.03 -0.12 0.04 -0.01 -0.05 0.03 0.20 3 6 0.03 0.22 -0.02 -0.09 0.05 -0.13 -0.03 0.03 0.18 4 6 -0.10 0.00 -0.05 0.02 0.20 -0.10 0.00 0.00 0.00 5 1 -0.28 0.01 -0.05 -0.25 -0.03 0.12 0.06 -0.05 -0.54 6 1 0.20 0.02 0.18 0.16 -0.15 0.03 0.12 0.14 -0.17 7 6 -0.11 0.02 -0.02 -0.20 -0.03 0.02 0.00 -0.01 -0.15 8 6 0.15 0.05 0.01 -0.13 0.05 0.01 0.02 0.00 -0.16 9 6 0.09 -0.14 0.02 -0.19 -0.04 0.02 -0.02 0.00 0.06 10 6 -0.02 -0.14 0.01 -0.20 -0.05 -0.11 -0.03 0.00 0.03 11 1 0.32 0.06 0.03 -0.10 0.06 0.09 0.09 -0.04 -0.55 12 1 0.16 -0.24 0.04 -0.17 -0.08 0.13 -0.02 0.00 0.13 13 1 -0.08 -0.26 0.02 -0.18 -0.07 -0.24 -0.04 -0.01 0.05 14 16 -0.07 -0.19 0.06 0.31 0.01 0.07 0.01 0.00 -0.01 15 8 0.09 -0.03 -0.16 0.25 -0.01 0.01 0.02 0.00 0.00 16 8 -0.02 0.16 0.08 -0.22 -0.02 0.04 0.01 0.00 -0.01 17 1 -0.17 -0.19 -0.08 -0.12 0.14 -0.10 0.11 -0.19 -0.05 18 1 -0.26 0.04 -0.18 0.07 0.24 -0.19 -0.06 0.08 -0.18 19 1 0.04 0.26 0.07 0.09 -0.23 0.02 -0.05 -0.26 -0.12 10 11 12 A A A Frequencies -- 437.0174 454.7961 568.7264 Red. masses -- 6.2677 2.6989 6.2514 Frc consts -- 0.7053 0.3289 1.1913 IR Inten -- 21.7690 1.4266 1.5756 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 -0.03 -0.02 -0.06 0.01 0.00 -0.08 -0.16 0.02 2 6 -0.11 -0.05 -0.06 -0.04 0.00 0.12 -0.14 -0.01 0.03 3 6 0.14 -0.02 0.12 0.06 -0.02 -0.13 -0.18 0.00 -0.05 4 6 0.17 -0.11 0.05 0.03 -0.03 0.00 -0.10 0.21 -0.10 5 1 0.05 0.07 -0.12 0.00 0.06 0.23 0.06 0.26 -0.17 6 1 -0.16 -0.23 0.25 0.02 0.08 -0.07 -0.02 -0.15 0.03 7 6 -0.07 0.07 -0.06 -0.01 0.04 0.09 0.04 0.29 -0.06 8 6 0.08 0.10 0.03 0.06 -0.01 -0.08 0.03 -0.31 0.07 9 6 0.11 0.14 -0.08 0.02 0.05 0.19 0.22 -0.02 0.00 10 6 -0.10 0.14 0.07 0.05 0.02 -0.19 0.25 0.03 0.08 11 1 -0.02 0.09 0.02 0.04 -0.02 -0.19 0.05 -0.28 0.11 12 1 0.17 0.06 -0.25 -0.04 0.08 0.57 0.09 0.17 -0.13 13 1 -0.15 0.09 0.24 0.10 -0.04 -0.56 0.14 -0.14 0.14 14 16 0.16 -0.06 0.04 0.00 -0.02 0.01 0.01 0.01 0.03 15 8 -0.22 -0.13 -0.17 -0.07 -0.01 -0.05 -0.01 -0.06 -0.06 16 8 -0.09 0.07 0.04 -0.01 0.01 0.02 -0.03 0.00 0.03 17 1 0.19 -0.27 0.01 -0.06 0.13 0.04 -0.16 0.22 -0.09 18 1 0.08 -0.04 -0.09 0.07 -0.10 0.16 -0.06 0.21 -0.12 19 1 -0.28 0.24 0.09 -0.14 -0.09 -0.07 -0.14 -0.18 -0.01 13 14 15 A A A Frequencies -- 614.0006 639.0747 663.1014 Red. masses -- 6.2330 3.4274 5.7929 Frc consts -- 1.3845 0.8248 1.5007 IR Inten -- 36.0844 26.5097 67.8412 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.24 -0.07 -0.07 0.12 0.04 0.08 -0.08 0.03 2 6 0.17 0.06 0.02 0.00 0.02 0.22 0.01 0.04 0.19 3 6 -0.14 0.03 0.09 0.03 -0.03 -0.19 0.08 0.00 -0.19 4 6 -0.08 0.08 -0.01 0.03 0.00 -0.10 0.01 -0.03 -0.02 5 1 0.07 -0.08 0.04 0.10 -0.07 -0.39 0.05 -0.09 -0.32 6 1 0.14 0.07 0.18 0.00 0.32 -0.19 0.46 -0.01 0.02 7 6 0.18 -0.07 0.07 0.05 -0.05 -0.07 0.02 -0.07 -0.05 8 6 -0.15 -0.04 -0.05 -0.03 0.01 0.08 0.02 0.10 0.06 9 6 -0.20 -0.12 0.01 -0.02 -0.01 -0.08 -0.02 0.00 -0.06 10 6 0.20 -0.10 0.02 0.01 0.00 0.08 -0.05 -0.02 0.05 11 1 -0.02 -0.05 -0.24 -0.09 0.04 0.36 -0.01 0.12 0.34 12 1 -0.28 0.02 -0.01 0.00 -0.01 -0.22 0.05 -0.09 -0.12 13 1 0.30 0.09 -0.10 0.01 0.06 0.20 -0.04 0.04 0.13 14 16 0.13 0.02 0.02 0.05 -0.10 -0.01 -0.09 0.18 0.05 15 8 -0.22 -0.17 -0.10 -0.07 0.14 0.04 0.03 -0.32 -0.17 16 8 -0.05 0.02 0.02 -0.02 -0.01 0.00 0.00 0.01 0.05 17 1 -0.05 0.07 -0.02 -0.11 0.34 0.00 -0.13 0.21 0.04 18 1 -0.12 0.12 -0.07 0.05 -0.15 0.23 0.17 -0.10 0.20 19 1 0.03 0.48 0.05 -0.19 -0.14 -0.10 0.03 -0.23 -0.06 16 17 18 A A A Frequencies -- 746.9561 792.7737 828.0879 Red. masses -- 4.9221 1.2677 4.5967 Frc consts -- 1.6180 0.4694 1.8572 IR Inten -- 22.7084 47.9748 13.0941 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.02 0.02 0.02 -0.03 -0.12 -0.24 0.03 2 6 0.06 -0.08 -0.02 0.00 0.01 -0.02 -0.03 -0.02 -0.03 3 6 0.03 -0.01 0.08 -0.01 -0.01 -0.01 0.10 0.10 -0.04 4 6 0.21 0.38 -0.19 -0.02 -0.06 -0.04 0.03 0.00 0.05 5 1 0.17 -0.15 -0.03 0.03 -0.02 -0.36 0.01 0.08 -0.17 6 1 -0.11 -0.15 0.08 -0.03 -0.06 0.06 -0.26 -0.22 -0.01 7 6 0.06 -0.16 0.05 -0.03 0.02 0.04 0.06 0.12 0.02 8 6 0.03 0.05 0.01 0.00 -0.02 0.05 -0.02 0.28 -0.01 9 6 0.00 0.05 0.02 0.01 0.02 0.06 -0.19 -0.15 0.01 10 6 -0.06 0.03 -0.01 -0.03 0.01 0.05 0.23 -0.10 0.08 11 1 0.03 0.03 -0.27 0.05 -0.06 -0.39 0.22 0.27 -0.09 12 1 0.07 -0.02 -0.15 0.11 -0.04 -0.52 -0.11 -0.16 -0.28 13 1 0.03 0.13 -0.18 0.05 -0.07 -0.53 0.31 -0.02 -0.25 14 16 -0.12 -0.08 0.04 0.01 0.01 0.00 -0.02 -0.01 -0.01 15 8 -0.03 -0.03 -0.02 0.01 0.00 0.01 -0.02 0.06 0.00 16 8 -0.02 -0.01 0.06 0.00 0.00 0.01 0.01 0.00 -0.01 17 1 0.31 0.38 -0.14 -0.04 0.16 0.01 -0.03 -0.14 0.02 18 1 0.22 0.31 -0.16 -0.01 -0.15 0.17 -0.02 0.04 -0.07 19 1 -0.02 0.06 0.03 0.07 0.13 0.04 -0.18 -0.24 -0.01 19 20 21 A A A Frequencies -- 854.8224 873.4595 897.4757 Red. masses -- 1.9713 2.7103 1.4068 Frc consts -- 0.8487 1.2183 0.6676 IR Inten -- 41.0873 16.5977 10.1320 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.06 0.11 0.00 -0.01 0.03 0.06 2 6 0.04 -0.03 0.02 -0.06 0.05 -0.01 0.00 0.00 0.00 3 6 0.00 0.02 -0.09 0.02 -0.09 -0.05 0.01 -0.01 -0.05 4 6 -0.10 0.10 0.15 0.22 0.03 0.11 0.02 0.02 0.05 5 1 0.16 -0.12 -0.26 -0.11 0.10 -0.32 -0.09 0.05 0.53 6 1 -0.05 -0.04 0.01 0.16 0.12 -0.01 0.11 0.19 -0.12 7 6 0.02 -0.10 0.05 -0.06 0.15 0.02 0.02 -0.01 -0.09 8 6 0.03 -0.01 -0.02 -0.06 -0.09 -0.04 -0.02 -0.01 0.09 9 6 0.06 0.04 0.02 -0.10 -0.03 -0.01 -0.02 0.01 0.06 10 6 -0.05 0.04 0.04 0.01 -0.02 0.04 0.00 0.00 -0.03 11 1 0.00 0.02 0.20 -0.19 -0.07 0.25 0.06 -0.06 -0.51 12 1 0.10 -0.01 -0.11 -0.16 0.07 -0.05 0.05 -0.02 -0.43 13 1 0.03 0.03 -0.31 0.03 -0.08 -0.26 -0.03 0.02 0.18 14 16 0.02 -0.01 -0.01 -0.04 -0.03 0.00 0.00 -0.01 0.00 15 8 -0.03 0.00 0.00 0.02 -0.03 0.00 0.00 -0.01 -0.02 16 8 0.02 0.01 -0.05 0.01 0.00 -0.01 0.01 0.00 -0.02 17 1 -0.38 -0.47 0.03 0.22 -0.38 0.02 -0.12 -0.18 0.02 18 1 -0.02 0.33 -0.40 0.43 0.16 -0.22 0.12 0.09 -0.11 19 1 -0.05 0.00 0.00 0.12 0.08 0.01 -0.03 -0.19 -0.05 22 23 24 A A A Frequencies -- 943.8067 971.1307 984.4217 Red. masses -- 1.6089 1.7346 1.7159 Frc consts -- 0.8444 0.9638 0.9798 IR Inten -- 2.2842 8.7147 0.4696 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.11 -0.05 0.04 0.13 0.02 -0.01 -0.05 2 6 0.02 -0.01 -0.08 0.02 -0.01 -0.12 -0.01 0.00 0.06 3 6 -0.01 0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 -0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.03 0.01 0.28 0.08 -0.05 -0.43 -0.08 0.05 0.43 6 1 0.12 0.29 -0.22 0.10 0.33 -0.25 -0.03 -0.12 0.09 7 6 0.02 -0.02 -0.05 0.00 0.00 0.10 0.01 0.00 -0.11 8 6 0.02 -0.01 -0.10 -0.01 0.01 0.09 -0.01 0.01 0.07 9 6 0.00 0.01 0.04 0.02 0.00 -0.10 0.02 -0.01 -0.13 10 6 -0.02 0.01 0.09 0.00 0.00 0.00 -0.02 0.01 0.15 11 1 -0.08 0.04 0.47 0.06 -0.04 -0.41 0.04 -0.02 -0.25 12 1 0.04 -0.01 -0.19 -0.08 0.05 0.47 -0.09 0.04 0.52 13 1 0.09 -0.03 -0.50 0.02 0.02 -0.01 0.09 -0.06 -0.58 14 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 -0.01 -0.03 0.01 -0.02 -0.03 0.00 0.01 0.01 16 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 17 1 0.17 0.10 -0.02 -0.04 -0.01 0.00 -0.06 -0.02 0.01 18 1 -0.15 -0.04 0.05 0.01 0.01 0.00 0.06 0.00 0.00 19 1 -0.05 -0.35 -0.08 -0.01 -0.38 -0.08 -0.01 0.14 0.03 25 26 27 A A A Frequencies -- 1057.8218 1070.2257 1092.7319 Red. masses -- 2.3307 5.3268 1.7101 Frc consts -- 1.5366 3.5947 1.2031 IR Inten -- 94.5102 125.4170 39.9024 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 -0.06 0.08 -0.02 -0.01 -0.01 -0.01 2 6 0.05 -0.05 0.03 0.12 -0.16 0.02 -0.04 0.05 0.00 3 6 0.06 0.07 -0.09 0.11 0.17 0.03 -0.02 -0.04 -0.07 4 6 0.00 0.02 0.06 0.06 0.00 -0.04 -0.01 0.01 0.03 5 1 0.15 0.01 -0.01 0.40 0.05 0.06 -0.14 -0.04 -0.03 6 1 -0.06 -0.01 -0.01 -0.08 0.04 -0.03 0.07 -0.04 0.05 7 6 -0.07 -0.01 -0.01 -0.17 0.00 -0.03 0.05 -0.02 0.01 8 6 -0.08 -0.04 0.02 -0.17 -0.05 -0.03 0.04 0.00 0.03 9 6 0.02 -0.07 0.00 0.05 -0.18 0.02 -0.01 0.05 -0.01 10 6 0.01 0.08 -0.01 0.04 0.19 -0.01 0.00 -0.05 0.00 11 1 0.13 -0.04 -0.10 0.38 0.00 0.10 -0.17 -0.03 -0.10 12 1 -0.12 0.14 -0.03 -0.27 0.29 -0.06 0.05 -0.03 0.00 13 1 -0.07 -0.09 0.00 -0.17 -0.25 0.00 0.07 0.11 0.01 14 16 0.00 0.01 -0.09 -0.01 0.00 0.14 0.00 0.00 0.08 15 8 -0.01 0.00 0.00 0.06 -0.05 0.02 0.00 0.00 0.00 16 8 -0.01 -0.01 0.19 0.01 0.01 -0.27 0.00 0.00 -0.13 17 1 0.66 -0.12 -0.05 -0.14 0.10 0.02 0.71 -0.06 -0.04 18 1 -0.58 0.05 -0.08 -0.17 -0.09 0.13 -0.59 -0.01 -0.02 19 1 -0.03 0.01 -0.01 -0.06 -0.06 -0.06 -0.02 0.01 0.00 28 29 30 A A A Frequencies -- 1114.3272 1151.4679 1155.3813 Red. masses -- 5.7903 1.2197 1.3547 Frc consts -- 4.2362 0.9528 1.0655 IR Inten -- 37.1920 4.8432 4.1261 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.26 0.15 0.00 0.04 -0.03 0.02 -0.02 0.00 2 6 0.10 0.10 -0.04 -0.01 -0.06 -0.03 0.03 0.00 -0.01 3 6 -0.05 0.09 0.00 0.01 -0.04 0.01 0.02 0.00 0.01 4 6 0.09 -0.05 0.00 -0.04 0.01 0.00 0.00 0.01 -0.01 5 1 0.07 0.01 -0.03 0.28 0.07 0.01 -0.39 -0.09 -0.06 6 1 0.61 -0.10 0.18 0.58 0.00 0.17 0.15 -0.01 0.04 7 6 -0.01 0.00 0.01 0.01 0.05 0.00 -0.04 -0.05 0.00 8 6 -0.02 -0.11 0.01 0.00 0.04 0.00 -0.05 0.05 -0.01 9 6 -0.02 -0.03 0.00 -0.01 -0.03 0.00 0.07 0.06 0.01 10 6 -0.09 0.05 -0.02 -0.01 0.00 0.00 0.08 -0.05 0.02 11 1 0.24 -0.07 0.05 -0.03 0.03 -0.02 -0.48 0.02 -0.08 12 1 -0.08 0.05 -0.02 0.18 -0.29 0.06 -0.17 0.40 -0.06 13 1 -0.07 0.07 -0.02 -0.08 -0.15 0.00 -0.16 -0.52 0.02 14 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 8 -0.28 0.18 -0.09 0.01 0.00 0.05 -0.01 0.01 0.01 16 8 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 17 1 -0.05 -0.05 0.01 0.04 0.06 0.00 -0.09 -0.01 0.00 18 1 0.03 -0.10 0.12 0.01 0.04 -0.07 -0.02 0.00 0.01 19 1 -0.26 -0.10 0.00 -0.59 0.07 -0.14 -0.18 0.01 -0.04 31 32 33 A A A Frequencies -- 1162.4913 1204.3623 1235.0372 Red. masses -- 1.3673 1.1584 1.1518 Frc consts -- 1.0887 0.9900 1.0351 IR Inten -- 22.1487 39.3748 43.9768 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 -0.04 0.01 0.01 0.00 -0.02 0.01 -0.01 2 6 -0.02 0.06 -0.03 -0.02 -0.01 0.00 -0.01 0.03 0.00 3 6 0.00 0.06 0.00 0.03 0.00 0.02 -0.06 -0.01 -0.01 4 6 0.03 -0.02 0.00 0.07 0.07 -0.04 -0.04 0.04 -0.02 5 1 -0.26 -0.09 -0.05 0.05 0.01 0.01 0.28 0.01 0.04 6 1 0.29 -0.07 0.13 0.03 -0.01 0.02 0.00 -0.05 0.07 7 6 -0.01 -0.07 0.01 0.00 0.01 0.00 0.05 -0.01 0.01 8 6 0.02 -0.06 0.01 0.01 -0.02 0.00 0.02 0.02 0.00 9 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.03 0.00 10 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 11 1 0.27 -0.03 0.05 -0.26 -0.04 -0.02 0.35 0.05 0.05 12 1 -0.26 0.38 -0.08 0.06 -0.12 0.02 -0.14 0.21 -0.04 13 1 0.24 0.48 -0.01 0.07 0.15 0.00 -0.19 -0.39 0.00 14 16 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.00 0.00 15 8 0.04 -0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 17 1 -0.02 -0.05 0.00 -0.40 -0.48 -0.08 0.24 -0.42 -0.11 18 1 0.10 -0.04 0.06 -0.45 -0.22 0.46 0.27 -0.16 0.39 19 1 -0.42 0.00 -0.11 -0.02 -0.01 -0.01 0.04 -0.08 -0.03 34 35 36 A A A Frequencies -- 1242.6870 1245.3288 1275.8008 Red. masses -- 1.1664 1.2189 1.4350 Frc consts -- 1.0613 1.1137 1.3762 IR Inten -- 19.2347 4.1148 45.5767 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.00 0.03 0.07 -0.01 0.00 -0.01 0.00 2 6 0.06 0.02 0.00 -0.06 -0.01 -0.01 0.07 0.04 0.00 3 6 -0.03 0.04 -0.01 0.03 -0.03 0.01 -0.06 -0.01 -0.01 4 6 -0.01 0.00 0.00 0.02 -0.01 0.01 0.10 -0.02 0.02 5 1 -0.27 -0.02 -0.04 0.29 0.03 0.05 -0.20 0.01 -0.04 6 1 -0.27 -0.31 0.33 0.00 -0.30 0.42 -0.41 0.01 -0.14 7 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.08 0.03 0.01 8 6 -0.05 -0.01 -0.01 0.05 0.00 0.01 0.01 -0.03 0.00 9 6 0.03 0.00 0.01 -0.03 0.01 -0.01 -0.05 0.04 -0.01 10 6 0.01 0.03 0.00 -0.01 -0.04 0.00 -0.05 0.01 -0.01 11 1 -0.14 -0.01 -0.02 0.02 0.00 0.00 0.32 0.00 0.05 12 1 0.24 -0.32 0.07 -0.21 0.28 -0.06 0.02 -0.06 0.01 13 1 0.04 0.08 0.00 -0.03 -0.06 0.00 -0.22 -0.35 0.00 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 8 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.03 -0.04 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.17 -0.11 -0.03 -0.20 0.21 0.06 -0.24 0.11 0.05 18 1 0.25 -0.04 0.11 -0.27 0.08 -0.21 -0.35 0.03 -0.12 19 1 -0.14 -0.48 -0.25 0.18 -0.47 -0.18 -0.48 0.03 -0.10 37 38 39 A A A Frequencies -- 1282.0899 1304.2668 1347.7504 Red. masses -- 2.0800 1.3120 4.2179 Frc consts -- 2.0144 1.3150 4.5140 IR Inten -- 33.0727 16.3989 1.8088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.07 -0.03 -0.11 -0.02 -0.03 -0.13 -0.06 -0.02 2 6 0.05 0.16 -0.01 0.04 -0.01 0.01 0.21 0.05 0.03 3 6 -0.06 0.13 -0.02 -0.04 -0.01 0.00 0.24 -0.05 0.05 4 6 0.09 -0.07 0.02 0.06 -0.01 0.01 -0.17 0.07 -0.03 5 1 0.65 0.02 0.11 -0.33 -0.04 -0.05 -0.45 0.10 -0.08 6 1 0.09 -0.04 0.02 0.52 -0.05 0.20 0.14 -0.07 0.09 7 6 0.03 -0.05 0.01 0.03 -0.01 0.00 0.10 0.15 0.00 8 6 -0.01 -0.06 0.00 -0.06 0.00 -0.01 0.14 -0.11 0.03 9 6 0.00 -0.01 0.00 0.00 0.03 0.00 -0.14 -0.11 -0.01 10 6 -0.01 -0.01 0.00 0.02 0.04 0.00 -0.16 0.07 -0.03 11 1 -0.60 -0.10 -0.09 0.34 0.03 0.05 -0.42 -0.15 -0.05 12 1 0.06 -0.10 0.02 0.17 -0.21 0.05 -0.32 0.16 -0.07 13 1 -0.08 -0.16 0.00 -0.08 -0.18 0.00 -0.24 -0.11 -0.03 14 16 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 15 8 0.03 0.00 0.02 0.00 0.03 0.00 0.00 0.01 0.00 16 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 17 1 -0.01 0.10 0.04 -0.12 0.02 0.02 0.07 0.00 -0.04 18 1 0.09 0.01 -0.09 -0.18 0.00 -0.04 0.13 0.03 0.03 19 1 0.05 0.01 0.03 0.50 -0.07 0.09 0.14 -0.09 0.01 40 41 42 A A A Frequencies -- 1477.8654 1535.3025 1645.1533 Red. masses -- 4.6886 4.9081 10.4008 Frc consts -- 6.0335 6.8163 16.5855 IR Inten -- 18.5070 35.4734 0.9355 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 -0.01 -0.04 -0.05 0.00 0.02 0.04 0.00 2 6 0.26 -0.05 0.05 0.17 0.19 0.01 -0.11 -0.32 0.01 3 6 -0.24 -0.11 -0.03 0.23 -0.16 0.05 0.17 0.44 -0.01 4 6 0.08 0.00 0.01 -0.07 0.05 -0.02 0.00 -0.03 0.00 5 1 0.09 0.15 0.00 0.48 0.09 0.07 -0.18 0.07 -0.03 6 1 0.07 -0.02 0.05 -0.11 -0.05 0.02 0.12 0.04 -0.03 7 6 -0.06 0.17 -0.03 -0.20 0.04 -0.04 0.34 0.19 0.04 8 6 0.01 0.18 -0.02 -0.20 -0.08 -0.03 -0.26 -0.13 -0.03 9 6 0.20 -0.12 0.04 0.00 0.23 -0.02 0.08 0.20 -0.01 10 6 -0.17 -0.17 -0.01 0.04 -0.22 0.03 -0.26 -0.40 -0.01 11 1 -0.05 0.14 -0.02 0.49 -0.01 0.08 0.02 -0.04 0.01 12 1 -0.22 0.47 -0.08 0.21 -0.14 0.05 0.07 0.06 0.01 13 1 0.17 0.52 -0.02 0.18 0.15 0.02 0.02 0.14 -0.01 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.03 -0.04 0.00 -0.07 0.03 0.01 0.07 0.01 0.00 18 1 -0.12 0.00 0.00 -0.09 0.02 -0.03 0.20 0.00 0.04 19 1 0.06 -0.04 -0.01 -0.08 -0.06 -0.04 0.08 0.05 0.06 43 44 45 A A A Frequencies -- 1647.6281 2648.0449 2663.6900 Red. masses -- 10.6717 1.0840 1.0861 Frc consts -- 17.0688 4.4785 4.5403 IR Inten -- 16.7264 51.1897 102.2335 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.02 -0.01 -0.08 0.00 0.00 0.00 2 6 0.26 -0.36 0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.19 0.23 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.03 0.01 0.00 0.00 0.00 0.00 0.04 0.08 5 1 0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.14 0.02 0.01 -0.09 0.45 0.33 0.00 0.00 0.00 7 6 -0.35 0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.41 -0.11 0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.34 0.33 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.15 -0.12 0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.16 -0.09 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.04 -0.15 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.08 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.06 -0.02 -0.03 0.00 0.00 -0.01 -0.06 0.16 -0.71 18 1 0.08 0.00 0.05 0.00 0.00 0.00 0.04 -0.62 -0.27 19 1 0.10 0.01 0.02 -0.16 -0.34 0.73 0.00 0.00 -0.01 46 47 48 A A A Frequencies -- 2711.7012 2732.2678 2747.7707 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5291 4.6100 4.7578 IR Inten -- 65.6119 102.7907 25.8348 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.05 -0.02 0.00 0.00 0.00 5 1 0.00 -0.05 0.01 0.00 -0.01 0.00 -0.05 0.61 -0.07 6 1 -0.15 0.62 0.51 -0.01 0.03 0.02 0.00 0.02 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 8 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.01 11 1 0.00 0.00 0.00 -0.01 0.11 -0.01 -0.02 0.35 -0.03 12 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.38 -0.27 -0.04 13 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.46 -0.22 0.09 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.03 0.05 -0.11 0.67 0.00 0.00 -0.03 18 1 0.00 0.03 0.02 0.03 -0.64 -0.33 0.00 0.04 0.02 19 1 0.12 0.20 -0.52 0.01 0.01 -0.02 0.00 0.01 -0.02 49 50 51 A A A Frequencies -- 2752.5076 2757.7832 2767.3007 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7762 4.8018 4.8692 IR Inten -- 46.5429 206.3009 130.3702 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.05 0.63 -0.07 -0.02 0.30 -0.03 0.03 -0.33 0.04 6 1 0.00 0.02 0.01 0.00 0.01 0.00 0.00 -0.02 -0.02 7 6 0.00 -0.05 0.01 0.01 -0.02 0.00 0.00 0.03 0.00 8 6 -0.01 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 9 6 -0.04 -0.02 0.00 -0.01 -0.02 0.00 -0.04 -0.03 0.00 10 6 -0.01 0.00 0.00 0.04 -0.02 0.01 -0.04 0.02 -0.01 11 1 0.03 -0.43 0.04 -0.05 0.68 -0.07 -0.03 0.44 -0.04 12 1 0.51 0.36 0.05 0.23 0.16 0.02 0.45 0.32 0.05 13 1 0.10 -0.05 0.02 -0.53 0.25 -0.11 0.54 -0.25 0.11 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.03 0.00 0.01 -0.04 0.00 0.01 -0.04 18 1 0.00 -0.04 -0.02 0.00 0.05 0.02 0.00 0.05 0.02 19 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 16 and mass 31.97207 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 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 -- 840.246782448.358292930.95028 X 0.99998 0.00115 0.00657 Y -0.00098 0.99966 -0.02617 Z -0.00660 0.02617 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10308 0.03538 0.02955 Rotational constants (GHZ): 2.14787 0.73712 0.61575 Zero-point vibrational energy 355781.9 (Joules/Mol) 85.03391 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.74 139.94 203.31 324.40 366.86 (Kelvin) 423.39 487.63 565.44 590.06 628.77 654.35 818.27 883.41 919.48 954.05 1074.70 1140.62 1191.43 1229.90 1256.71 1291.27 1357.93 1397.24 1416.36 1521.97 1539.81 1572.20 1603.27 1656.70 1662.33 1672.56 1732.81 1776.94 1787.95 1791.75 1835.59 1844.64 1876.55 1939.11 2126.32 2208.96 2367.01 2370.57 3809.94 3832.45 3901.53 3931.12 3953.42 3960.24 3967.83 3981.52 Zero-point correction= 0.135510 (Hartree/Particle) Thermal correction to Energy= 0.145010 Thermal correction to Enthalpy= 0.145954 Thermal correction to Gibbs Free Energy= 0.099719 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067002 Sum of electronic and thermal Enthalpies= 0.067946 Sum of electronic and thermal Free Energies= 0.021711 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.995 36.593 97.310 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.631 25.866 Vibration 1 0.593 1.984 5.944 Vibration 2 0.603 1.951 3.508 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.915 Vibration 5 0.665 1.754 1.696 Vibration 6 0.689 1.684 1.449 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.390 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.135696D-45 -45.867434 -105.613671 Total V=0 0.290253D+17 16.462777 37.906945 Vib (Bot) 0.180327D-59 -59.743940 -137.565506 Vib (Bot) 1 0.731262D+01 0.864073 1.989601 Vib (Bot) 2 0.211110D+01 0.324509 0.747210 Vib (Bot) 3 0.143846D+01 0.157897 0.363572 Vib (Bot) 4 0.875253D+00 -0.057866 -0.133242 Vib (Bot) 5 0.763607D+00 -0.117130 -0.269703 Vib (Bot) 6 0.648336D+00 -0.188200 -0.433346 Vib (Bot) 7 0.548242D+00 -0.261027 -0.601038 Vib (Bot) 8 0.455837D+00 -0.341190 -0.785620 Vib (Bot) 9 0.431366D+00 -0.365154 -0.840799 Vib (Bot) 10 0.396508D+00 -0.401748 -0.925060 Vib (Bot) 11 0.375593D+00 -0.425283 -0.979250 Vib (Bot) 12 0.270955D+00 -0.567104 -1.305804 Vib (Bot) 13 0.239684D+00 -0.620362 -1.428436 Vib (V=0) 0.385719D+03 2.586271 5.955110 Vib (V=0) 1 0.782969D+01 0.893745 2.057923 Vib (V=0) 2 0.266950D+01 0.426431 0.981893 Vib (V=0) 3 0.202288D+01 0.305970 0.704522 Vib (V=0) 4 0.150800D+01 0.178402 0.410786 Vib (V=0) 5 0.141274D+01 0.150062 0.345531 Vib (V=0) 6 0.131874D+01 0.120160 0.276679 Vib (V=0) 7 0.124200D+01 0.094123 0.216726 Vib (V=0) 8 0.117660D+01 0.070629 0.162629 Vib (V=0) 9 0.116036D+01 0.064593 0.148731 Vib (V=0) 10 0.113814D+01 0.056194 0.129392 Vib (V=0) 11 0.112536D+01 0.051290 0.118099 Vib (V=0) 12 0.106870D+01 0.028855 0.066440 Vib (V=0) 13 0.105448D+01 0.023038 0.053048 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879005D+06 5.943992 13.686546 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073088 0.000022832 -0.000001010 2 6 0.000021457 0.000000054 -0.000022460 3 6 -0.000047290 0.000016992 0.000019165 4 6 0.000055774 -0.000052917 0.000032257 5 1 0.000001250 -0.000003563 -0.000000849 6 1 0.000005033 -0.000009284 0.000011880 7 6 -0.000016987 -0.000007989 -0.000003046 8 6 0.000007459 -0.000012317 0.000005465 9 6 0.000004373 0.000009667 -0.000001271 10 6 0.000013770 0.000004350 -0.000000472 11 1 -0.000004609 0.000006654 0.000000875 12 1 0.000001675 -0.000000445 -0.000001040 13 1 -0.000001752 0.000001695 -0.000000632 14 16 -0.000029945 0.000042258 -0.000028860 15 8 0.000051382 0.000007406 -0.000062284 16 8 0.000016360 -0.000045439 0.000063233 17 1 -0.000012041 0.000011752 0.000001476 18 1 -0.000003496 0.000010972 -0.000018299 19 1 0.000010677 -0.000002679 0.000005872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073088 RMS 0.000024874 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054116 RMS 0.000014121 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 --- 0.00033 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01805 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03740 0.04382 0.04572 Eigenvalues --- 0.05348 0.07467 0.08144 0.08909 0.09103 Eigenvalues --- 0.09385 0.10662 0.10921 0.11173 0.11241 Eigenvalues --- 0.14504 0.15119 0.15695 0.15867 0.16012 Eigenvalues --- 0.16694 0.19249 0.20704 0.24244 0.24998 Eigenvalues --- 0.25244 0.25460 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35809 0.37860 0.40873 Eigenvalues --- 0.48193 0.49705 0.52468 0.53126 0.53998 Eigenvalues --- 0.68856 Angle between quadratic step and forces= 78.59 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00164241 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84450 0.00000 0.00000 0.00001 0.00001 2.84451 R2 2.09953 0.00002 0.00000 0.00009 0.00009 2.09963 R3 2.69709 -0.00005 0.00000 -0.00018 -0.00018 2.69690 R4 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 R5 2.65458 0.00000 0.00000 0.00000 0.00000 2.65458 R6 2.65772 -0.00001 0.00000 -0.00003 -0.00003 2.65769 R7 2.81660 -0.00003 0.00000 -0.00008 -0.00008 2.81652 R8 2.66245 0.00001 0.00000 0.00003 0.00003 2.66248 R9 3.44500 0.00000 0.00000 -0.00010 -0.00010 3.44490 R10 2.09679 0.00001 0.00000 0.00001 0.00001 2.09679 R11 2.09390 0.00002 0.00000 0.00019 0.00019 2.09409 R12 2.05948 0.00000 0.00000 0.00002 0.00002 2.05949 R13 2.63330 0.00001 0.00000 0.00002 0.00002 2.63332 R14 2.63289 0.00001 0.00000 0.00000 0.00000 2.63290 R15 2.05757 0.00001 0.00000 0.00003 0.00003 2.05760 R16 2.64564 0.00000 0.00000 0.00001 0.00001 2.64565 R17 2.05754 0.00000 0.00000 0.00000 0.00000 2.05753 R18 2.05653 0.00000 0.00000 -0.00001 -0.00001 2.05652 R19 3.18845 -0.00003 0.00000 0.00003 0.00003 3.18848 R20 2.76658 -0.00005 0.00000 -0.00004 -0.00004 2.76654 A1 1.95186 0.00000 0.00000 -0.00003 -0.00003 1.95183 A2 2.00174 0.00001 0.00000 -0.00017 -0.00017 2.00158 A3 1.92870 0.00000 0.00000 0.00005 0.00005 1.92875 A4 1.78361 0.00000 0.00000 -0.00004 -0.00004 1.78357 A5 1.90908 0.00000 0.00000 -0.00011 -0.00011 1.90897 A6 1.88204 0.00000 0.00000 0.00030 0.00030 1.88233 A7 2.16018 -0.00001 0.00000 -0.00012 -0.00012 2.16006 A8 2.03644 0.00000 0.00000 0.00006 0.00006 2.03651 A9 2.08619 0.00001 0.00000 0.00006 0.00006 2.08626 A10 2.14528 0.00000 0.00000 0.00021 0.00020 2.14548 A11 2.08054 -0.00001 0.00000 -0.00009 -0.00009 2.08045 A12 2.05718 0.00001 0.00000 -0.00010 -0.00010 2.05708 A13 1.98366 0.00001 0.00000 0.00059 0.00059 1.98424 A14 1.91329 0.00001 0.00000 0.00019 0.00019 1.91348 A15 1.93685 -0.00001 0.00000 -0.00040 -0.00040 1.93645 A16 1.87502 -0.00001 0.00000 0.00001 0.00001 1.87503 A17 1.89590 0.00000 0.00000 -0.00031 -0.00031 1.89559 A18 1.85364 0.00000 0.00000 -0.00012 -0.00012 1.85352 A19 2.08853 0.00000 0.00000 -0.00001 -0.00001 2.08852 A20 2.10882 0.00000 0.00000 0.00001 0.00001 2.10883 A21 2.08584 0.00000 0.00000 0.00000 0.00000 2.08584 A22 2.10861 0.00001 0.00000 0.00007 0.00006 2.10868 A23 2.08777 0.00000 0.00000 -0.00003 -0.00003 2.08774 A24 2.08680 0.00000 0.00000 -0.00003 -0.00003 2.08676 A25 2.09272 0.00000 0.00000 -0.00001 -0.00001 2.09271 A26 2.09567 0.00000 0.00000 0.00002 0.00002 2.09569 A27 2.09479 0.00000 0.00000 -0.00001 -0.00001 2.09479 A28 2.08948 0.00000 0.00000 -0.00003 -0.00003 2.08945 A29 2.09729 0.00000 0.00000 0.00003 0.00003 2.09731 A30 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A31 1.69630 -0.00001 0.00000 0.00029 0.00029 1.69658 A32 1.87741 0.00004 0.00000 0.00027 0.00027 1.87768 A33 1.91751 -0.00005 0.00000 -0.00113 -0.00113 1.91639 A34 2.05634 0.00001 0.00000 -0.00031 -0.00031 2.05603 D1 -2.25387 0.00000 0.00000 -0.00118 -0.00118 -2.25505 D2 0.91715 0.00000 0.00000 -0.00156 -0.00156 0.91559 D3 -0.23344 0.00000 0.00000 -0.00137 -0.00137 -0.23481 D4 2.93758 0.00000 0.00000 -0.00175 -0.00175 2.93583 D5 1.89810 0.00001 0.00000 -0.00106 -0.00106 1.89704 D6 -1.21406 0.00001 0.00000 -0.00144 -0.00144 -1.21550 D7 0.84572 0.00001 0.00000 0.00182 0.00182 0.84755 D8 2.96119 0.00000 0.00000 0.00167 0.00167 2.96285 D9 -1.31094 0.00000 0.00000 0.00164 0.00164 -1.30930 D10 0.05040 -0.00001 0.00000 -0.00138 -0.00138 0.04902 D11 -3.11251 0.00000 0.00000 -0.00089 -0.00089 -3.11340 D12 -3.12142 -0.00001 0.00000 -0.00098 -0.00098 -3.12240 D13 -0.00115 0.00000 0.00000 -0.00049 -0.00049 -0.00164 D14 -0.02280 0.00000 0.00000 0.00058 0.00058 -0.02222 D15 3.11654 0.00000 0.00000 0.00060 0.00060 3.11714 D16 -3.13627 0.00000 0.00000 0.00021 0.00021 -3.13606 D17 0.00307 0.00000 0.00000 0.00023 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SLIDING DOWN THE RAZOR BLADE OF LIFE...... TOM LEHRER Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 11:14:33 2018.