Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4752. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3 \Xylylene SO2- Product 1 EXO\hnt14_exodielsalderPRODUCTPM6.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 -3.22585 0.32495 -0.16163 C -2.1602 1.20733 0.02895 C -0.86578 0.71338 0.23131 C -0.6346 -0.67666 0.24063 C -1.71019 -1.55629 0.03574 C -2.99826 -1.05583 -0.16233 H 0.71775 1.64064 1.41109 H -4.23195 0.71131 -0.31455 H -2.3372 2.28224 0.01662 H -1.54193 -2.63152 0.03702 H -3.8291 -1.74302 -0.3175 H 0.83468 -2.26677 0.22825 O 1.32447 1.25996 -0.5471 S 2.01552 -0.27013 -0.45221 O 3.15632 -0.2417 0.46475 C 0.30512 1.64237 0.38414 C 0.73121 -1.19743 0.48923 H 0.08039 2.68662 0.08707 H 0.97283 -1.14798 1.57356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3966 estimate D2E/DX2 ! ! R2 R(1,6) 1.3994 estimate D2E/DX2 ! ! R3 R(1,8) 1.0885 estimate D2E/DX2 ! ! R4 R(2,3) 1.4002 estimate D2E/DX2 ! ! R5 R(2,9) 1.0895 estimate D2E/DX2 ! ! R6 R(3,4) 1.4092 estimate D2E/DX2 ! ! R7 R(3,16) 1.5025 estimate D2E/DX2 ! ! R8 R(4,5) 1.4045 estimate D2E/DX2 ! ! R9 R(4,17) 1.4827 estimate D2E/DX2 ! ! R10 R(5,6) 1.396 estimate D2E/DX2 ! ! R11 R(5,10) 1.0883 estimate D2E/DX2 ! ! R12 R(6,11) 1.0893 estimate D2E/DX2 ! ! R13 R(7,16) 1.1068 estimate D2E/DX2 ! ! R14 R(12,17) 1.1056 estimate D2E/DX2 ! ! R15 R(13,14) 1.6816 estimate D2E/DX2 ! ! R16 R(13,16) 1.4327 estimate D2E/DX2 ! ! R17 R(14,15) 1.4639 estimate D2E/DX2 ! ! R18 R(14,17) 1.8427 estimate D2E/DX2 ! ! R19 R(16,18) 1.1087 estimate D2E/DX2 ! ! R20 R(17,19) 1.112 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9578 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.011 estimate D2E/DX2 ! ! A3 A(6,1,8) 120.0304 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1483 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8584 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.993 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0403 estimate D2E/DX2 ! ! A8 A(2,3,16) 121.134 estimate D2E/DX2 ! ! A9 A(4,3,16) 118.7767 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.4192 estimate D2E/DX2 ! ! A11 A(3,4,17) 119.9131 estimate D2E/DX2 ! ! A12 A(5,4,17) 120.6589 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.1841 estimate D2E/DX2 ! ! A14 A(4,5,10) 120.0126 estimate D2E/DX2 ! ! A15 A(6,5,10) 119.8023 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.2459 estimate D2E/DX2 ! ! A17 A(1,6,11) 119.8999 estimate D2E/DX2 ! ! A18 A(5,6,11) 119.8541 estimate D2E/DX2 ! ! A19 A(14,13,16) 119.9069 estimate D2E/DX2 ! ! A20 A(13,14,15) 109.7503 estimate D2E/DX2 ! ! A21 A(13,14,17) 101.5543 estimate D2E/DX2 ! ! A22 A(15,14,17) 103.4675 estimate D2E/DX2 ! ! A23 A(3,16,7) 112.5796 estimate D2E/DX2 ! ! A24 A(3,16,13) 108.8647 estimate D2E/DX2 ! ! A25 A(3,16,18) 113.3998 estimate D2E/DX2 ! ! A26 A(7,16,13) 109.7221 estimate D2E/DX2 ! ! A27 A(7,16,18) 109.006 estimate D2E/DX2 ! ! A28 A(13,16,18) 102.7954 estimate D2E/DX2 ! ! A29 A(4,17,12) 112.7271 estimate D2E/DX2 ! ! A30 A(4,17,14) 112.3095 estimate D2E/DX2 ! ! A31 A(4,17,19) 110.3662 estimate D2E/DX2 ! ! A32 A(12,17,14) 107.5113 estimate D2E/DX2 ! ! A33 A(12,17,19) 104.6469 estimate D2E/DX2 ! ! A34 A(14,17,19) 108.9265 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.5697 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.2273 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.7406 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.4624 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.4252 estimate D2E/DX2 ! ! D6 D(2,1,6,11) -179.6039 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.8853 estimate D2E/DX2 ! ! D8 D(8,1,6,11) 0.0856 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.1209 estimate D2E/DX2 ! ! D10 D(1,2,3,16) 177.5453 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.6758 estimate D2E/DX2 ! ! D12 D(9,2,3,16) -2.2514 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.4695 estimate D2E/DX2 ! ! D14 D(2,3,4,17) -178.4576 estimate D2E/DX2 ! ! D15 D(16,3,4,5) -177.0152 estimate D2E/DX2 ! ! D16 D(16,3,4,17) 4.0577 estimate D2E/DX2 ! ! D17 D(2,3,16,7) 110.8111 estimate D2E/DX2 ! ! D18 D(2,3,16,13) -127.2977 estimate D2E/DX2 ! ! D19 D(2,3,16,18) -13.5397 estimate D2E/DX2 ! ! D20 D(4,3,16,7) -71.7327 estimate D2E/DX2 ! ! D21 D(4,3,16,13) 50.1584 estimate D2E/DX2 ! ! D22 D(4,3,16,18) 163.9165 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.6147 estimate D2E/DX2 ! ! D24 D(3,4,5,10) 179.7541 estimate D2E/DX2 ! ! D25 D(17,4,5,6) 178.3042 estimate D2E/DX2 ! ! D26 D(17,4,5,10) -1.327 estimate D2E/DX2 ! ! D27 D(3,4,17,12) -165.8497 estimate D2E/DX2 ! ! D28 D(3,4,17,14) -44.2159 estimate D2E/DX2 ! ! D29 D(3,4,17,19) 77.5399 estimate D2E/DX2 ! ! D30 D(5,4,17,12) 15.2367 estimate D2E/DX2 ! ! D31 D(5,4,17,14) 136.8705 estimate D2E/DX2 ! ! D32 D(5,4,17,19) -101.3737 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.1703 estimate D2E/DX2 ! ! D34 D(4,5,6,11) -179.8006 estimate D2E/DX2 ! ! D35 D(10,5,6,1) 179.8023 estimate D2E/DX2 ! ! D36 D(10,5,6,11) -0.1686 estimate D2E/DX2 ! ! D37 D(16,13,14,15) -88.149 estimate D2E/DX2 ! ! D38 D(16,13,14,17) 20.8755 estimate D2E/DX2 ! ! D39 D(14,13,16,3) -60.989 estimate D2E/DX2 ! ! D40 D(14,13,16,7) 62.6211 estimate D2E/DX2 ! ! D41 D(14,13,16,18) 178.4819 estimate D2E/DX2 ! ! D42 D(13,14,17,4) 30.1683 estimate D2E/DX2 ! ! D43 D(13,14,17,12) 154.7345 estimate D2E/DX2 ! ! D44 D(13,14,17,19) -92.4048 estimate D2E/DX2 ! ! D45 D(15,14,17,4) 143.9731 estimate D2E/DX2 ! ! D46 D(15,14,17,12) -91.4606 estimate D2E/DX2 ! ! D47 D(15,14,17,19) 21.4 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 -3.225853 0.324952 -0.161630 2 6 0 -2.160201 1.207328 0.028946 3 6 0 -0.865781 0.713381 0.231313 4 6 0 -0.634603 -0.676664 0.240633 5 6 0 -1.710189 -1.556291 0.035738 6 6 0 -2.998264 -1.055825 -0.162332 7 1 0 0.717746 1.640643 1.411091 8 1 0 -4.231951 0.711313 -0.314552 9 1 0 -2.337195 2.282243 0.016618 10 1 0 -1.541928 -2.631517 0.037020 11 1 0 -3.829095 -1.743024 -0.317504 12 1 0 0.834675 -2.266766 0.228250 13 8 0 1.324472 1.259956 -0.547104 14 16 0 2.015522 -0.270132 -0.452207 15 8 0 3.156321 -0.241698 0.464748 16 6 0 0.305123 1.642371 0.384136 17 6 0 0.731206 -1.197430 0.489233 18 1 0 0.080386 2.686624 0.087068 19 1 0 0.972825 -1.147977 1.573557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396610 0.000000 3 C 2.423886 1.400164 0.000000 4 C 2.807067 2.433452 1.409168 0.000000 5 C 2.423895 2.800026 2.429544 1.404497 0.000000 6 C 1.399408 2.420909 2.798666 2.427558 1.396007 7 H 4.444825 3.221904 2.181570 2.927240 4.243448 8 H 1.088528 2.157816 3.410143 3.895590 3.409401 9 H 2.156959 1.089459 2.161592 3.421130 3.889453 10 H 3.408192 3.888323 3.418079 2.164751 1.088313 11 H 2.159797 3.407317 3.887976 3.413711 2.156249 12 H 4.832897 4.591115 3.431157 2.165030 2.649183 13 O 4.661360 3.532357 2.387862 2.865136 4.180923 14 S 5.283046 4.455453 3.120321 2.769198 3.971551 15 O 6.437825 5.527658 4.140528 3.822372 5.059162 16 C 3.808050 2.528487 1.502462 2.506312 3.796617 17 C 4.289474 3.788794 2.503615 1.482712 2.508954 18 H 4.070695 2.685503 2.193109 3.441874 4.605553 19 H 4.775907 4.212972 2.940535 2.140712 3.119322 6 7 8 9 10 6 C 0.000000 7 H 4.853383 0.000000 8 H 2.160540 5.323626 0.000000 9 H 3.407599 3.418899 2.483464 0.000000 10 H 2.154869 5.024495 4.305153 4.977741 0.000000 11 H 1.089312 5.925454 2.487181 4.305831 2.479161 12 H 4.038608 4.084193 5.902058 5.549687 2.412023 13 O 4.919038 2.085082 5.588285 3.843261 4.868369 14 S 5.083246 2.967686 6.325591 5.067599 4.297782 15 O 6.239788 3.222642 7.490134 6.062163 5.288452 16 C 4.300146 1.106751 4.684023 2.743419 4.668855 17 C 3.788606 2.984068 5.377945 4.663322 2.725480 18 H 4.852444 1.803702 4.760189 2.452180 5.560309 19 H 4.334899 2.804971 5.840514 5.014649 3.299367 11 12 13 14 15 11 H 0.000000 12 H 4.724712 0.000000 13 O 5.969075 3.644015 0.000000 14 S 6.028856 2.417430 1.681584 0.000000 15 O 7.187624 3.089801 2.575748 1.463912 0.000000 16 C 5.389337 3.947921 1.432662 2.698630 3.418413 17 C 4.663137 1.105576 2.732161 1.842731 2.606762 18 H 5.921951 5.012480 1.996323 3.574629 4.263694 19 H 5.195058 1.755171 3.227848 2.441628 2.611217 16 17 18 19 16 C 0.000000 17 C 2.873510 0.000000 18 H 1.108702 3.958684 0.000000 19 H 3.105896 1.112018 4.208356 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 -3.162114 0.438727 -0.139355 2 6 0 -2.066194 1.278129 0.072508 3 6 0 -0.787626 0.734782 0.247146 4 6 0 -0.603047 -0.661668 0.206962 5 6 0 -1.708905 -1.497500 -0.019035 6 6 0 -2.980882 -0.948000 -0.189208 7 1 0 0.834406 1.567700 1.444855 8 1 0 -4.155778 0.863331 -0.270643 9 1 0 -2.207191 2.358114 0.098450 10 1 0 -1.576725 -2.577124 -0.055954 11 1 0 -3.835334 -1.601467 -0.360946 12 1 0 0.812056 -2.298313 0.128011 13 8 0 1.414101 1.234842 -0.530170 14 16 0 2.054204 -0.319713 -0.493424 15 8 0 3.201811 -0.360824 0.414511 16 6 0 0.414776 1.618550 0.422005 17 6 0 0.746299 -1.235769 0.426296 18 1 0 0.223012 2.679315 0.162728 19 1 0 0.997146 -1.231797 1.509644 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4186933 0.6905401 0.5684717 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.975528899248 0.829074421506 -0.263342118452 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 -3.904540367382 2.415312980140 0.137020250375 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 -1.488397960259 1.388535849685 0.467037624557 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 -1.139593729991 -1.250371103620 0.391100641814 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.229362433643 -2.829864031793 -0.035970999788 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.633051414507 -1.791460171949 -0.357550563369 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.576798321383 2.962523392639 2.730380455330 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -7.853281463309 1.631459841318 -0.511441331703 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -4.170985869517 4.456189219096 0.186043164770 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -2.979578428834 -4.870059274201 -0.105738666837 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -7.247730410461 -3.026334776046 -0.682089406352 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 30 - 30 1.534563491504 -4.343181246621 0.241905287505 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 O13 Shell 13 SP 6 bf 31 - 34 2.672264339856 2.333513499573 -1.001876686796 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 S14 Shell 14 SPD 6 bf 35 - 43 3.881883752294 -0.604170565678 -0.932436212807 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 44 - 47 6.050545743435 -0.681858984336 0.783312879886 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 C16 Shell 16 SP 6 bf 48 - 51 0.783812544992 3.058616595309 0.797474003885 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 C17 Shell 17 SP 6 bf 52 - 55 1.410300462921 -2.335264238199 0.805581989411 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 0.421430838974 5.063172008716 0.307511737507 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 1.884333599932 -2.327758042430 2.852813649372 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 341.0668258438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788718587190E-01 A.U. after 21 cycles NFock= 20 Conv=0.86D-08 -V/T= 0.9977 ********************************************************************** 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 -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71687 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61064 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54452 -0.53554 -0.52747 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47643 -0.46801 -0.45627 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36631 -0.35907 -0.32605 Alpha virt. eigenvalues -- -0.00519 -0.00221 0.01035 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11277 0.12338 0.13329 0.15699 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20429 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21779 0.22141 Alpha virt. eigenvalues -- 0.23000 0.23415 0.26620 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 1 1 C 1S 0.02881 0.30164 -0.21274 -0.33314 0.10970 2 1PX 0.01752 0.11330 -0.04743 -0.04895 -0.05334 3 1PY -0.00498 -0.04305 0.04328 -0.01814 -0.15361 4 1PZ 0.00216 0.01491 -0.00567 -0.00780 -0.01728 5 2 C 1S 0.04815 0.32925 -0.11852 -0.29847 -0.26225 6 1PX 0.02323 0.03695 0.06250 0.06751 -0.14750 7 1PY -0.01915 -0.11790 0.06660 0.03248 -0.03025 8 1PZ 0.00124 -0.00077 0.00871 0.01386 -0.02762 9 3 C 1S 0.13836 0.38673 0.06260 -0.00691 -0.39686 10 1PX 0.04568 -0.06101 0.15191 0.11128 -0.00369 11 1PY -0.02791 -0.06367 0.06642 -0.16756 -0.10360 12 1PZ -0.00255 -0.01723 0.00570 0.01739 -0.01844 13 4 C 1S 0.16179 0.36636 -0.05406 0.40521 -0.03685 14 1PX 0.04839 -0.09411 0.09508 0.10377 -0.07480 15 1PY 0.02251 0.06067 0.05189 -0.10688 -0.16873 16 1PZ 0.00185 -0.01199 0.01065 0.01591 -0.02847 17 5 C 1S 0.06072 0.31984 -0.18965 0.18543 0.29809 18 1PX 0.02554 -0.00047 0.04191 0.16791 -0.10227 19 1PY 0.02485 0.12437 -0.05125 -0.00264 0.00485 20 1PZ 0.00450 0.00712 0.00217 0.02795 -0.01729 21 6 C 1S 0.03082 0.30219 -0.22920 -0.15383 0.35749 22 1PX 0.01766 0.09683 -0.04773 0.06046 0.04627 23 1PY 0.00772 0.06941 -0.04221 -0.11347 -0.02787 24 1PZ 0.00307 0.01923 -0.01023 0.00358 0.00553 25 7 H 1S 0.06926 0.06543 0.13099 -0.02713 -0.11041 26 8 H 1S 0.00589 0.08463 -0.06889 -0.13344 0.04511 27 9 H 1S 0.01416 0.09823 -0.02468 -0.12508 -0.12707 28 10 H 1S 0.02073 0.09268 -0.06097 0.09866 0.12770 29 11 H 1S 0.00656 0.08522 -0.07513 -0.05973 0.15281 30 12 H 1S 0.08055 0.03124 -0.01729 0.19317 0.00580 31 13 O 1S 0.31776 0.08616 0.59063 -0.22814 0.42037 32 1PX -0.00152 -0.07641 -0.13972 0.01518 0.07410 33 1PY -0.12364 0.02166 -0.01134 -0.02588 -0.08723 34 1PZ 0.08770 0.03632 0.14009 -0.03895 -0.01483 35 14 S 1S 0.57436 -0.15512 -0.07985 0.02131 0.06550 36 1PX 0.07165 -0.12562 -0.19020 -0.13913 -0.07444 37 1PY 0.05976 0.00894 0.12899 -0.10041 0.12317 38 1PZ 0.23092 -0.07336 -0.07940 0.00418 -0.04561 39 1D 0 -0.01032 -0.00220 -0.01194 -0.00180 -0.01380 40 1D+1 0.04493 -0.02887 -0.03580 -0.02806 -0.00938 41 1D-1 -0.00797 0.00336 0.00620 -0.00723 -0.00092 42 1D+2 0.02839 -0.01396 -0.02907 -0.00170 -0.02536 43 1D-2 -0.00979 0.00137 -0.01289 0.01702 -0.01399 44 15 O 1S 0.47277 -0.25352 -0.32828 -0.18034 -0.13634 45 1PX -0.23050 0.09112 0.09273 0.02288 0.01860 46 1PY 0.01609 -0.00232 0.01629 -0.02173 0.02066 47 1PZ -0.14818 0.07376 0.08306 0.04213 0.01468 48 16 C 1S 0.15808 0.18675 0.35684 -0.09998 -0.26155 49 1PX 0.04324 -0.04695 0.10973 -0.03401 0.18840 50 1PY -0.07044 -0.05136 -0.06274 -0.03294 0.00347 51 1PZ -0.03865 -0.02782 -0.10839 0.04598 -0.06763 52 17 C 1S 0.23486 0.08870 -0.00200 0.43910 -0.02212 53 1PX 0.04807 -0.10045 -0.01276 -0.11234 0.00022 54 1PY 0.07128 0.02478 0.03133 0.01361 -0.02598 55 1PZ -0.03118 -0.00378 -0.00086 -0.01423 -0.01594 56 18 H 1S 0.04245 0.07004 0.12982 -0.06350 -0.12512 57 19 H 1S 0.09895 0.02961 -0.00321 0.17470 -0.01940 6 7 8 9 10 O O O O O Eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71687 1 1 C 1S -0.28152 0.25237 -0.13758 -0.21486 0.20194 2 1PX -0.03518 -0.12514 -0.02711 0.12415 -0.07232 3 1PY -0.14749 -0.12663 -0.21031 0.13570 0.16088 4 1PZ -0.01317 -0.02607 -0.01487 0.02624 -0.00023 5 2 C 1S -0.28279 -0.14750 -0.15910 0.29613 -0.08838 6 1PX 0.13762 -0.12726 0.20074 0.07586 -0.25644 7 1PY 0.02517 0.02430 -0.04842 0.17451 -0.01266 8 1PZ 0.02249 -0.01731 0.03224 0.02048 -0.03236 9 3 C 1S 0.06081 -0.17408 0.25674 -0.08907 -0.17725 10 1PX 0.13282 0.18335 0.07187 -0.15284 0.13969 11 1PY 0.02579 0.13280 -0.01073 0.31351 -0.07145 12 1PZ 0.02315 0.04216 0.02149 -0.00812 0.04295 13 4 C 1S 0.03629 -0.19469 -0.09653 -0.27786 0.12585 14 1PX -0.16233 0.19861 0.00243 -0.06808 -0.12729 15 1PY -0.00940 -0.07082 0.26416 -0.21019 -0.11526 16 1PZ -0.02004 0.03663 -0.00778 -0.03372 -0.05080 17 5 C 1S 0.32158 -0.12991 -0.10618 0.29635 0.15558 18 1PX -0.07392 -0.14235 -0.21252 -0.10414 0.21886 19 1PY -0.00093 -0.05813 0.04912 -0.17986 0.00892 20 1PZ -0.01012 -0.02392 -0.03724 -0.02996 0.02800 21 6 C 1S 0.17381 0.28159 0.23897 -0.00890 -0.21957 22 1PX 0.10728 -0.14774 -0.04873 0.15952 0.08253 23 1PY -0.16598 0.07251 -0.05632 -0.24044 0.11953 24 1PZ 0.00812 -0.01864 -0.01235 0.01049 0.01784 25 7 H 1S 0.13828 0.17869 0.00810 0.03657 0.21474 26 8 H 1S -0.13981 0.15257 -0.09412 -0.13353 0.17223 27 9 H 1S -0.12243 -0.04089 -0.11560 0.23104 -0.02775 28 10 H 1S 0.14054 -0.03235 -0.09213 0.23356 0.07975 29 11 H 1S 0.08578 0.16988 0.14991 0.00680 -0.18706 30 12 H 1S -0.12284 0.16057 -0.13167 0.10641 -0.16635 31 13 O 1S -0.08373 -0.24309 -0.18646 -0.04578 -0.21343 32 1PX -0.12540 -0.14193 0.11613 0.04449 0.06447 33 1PY 0.17185 0.11876 -0.27790 -0.04799 -0.13051 34 1PZ 0.09448 0.11667 -0.06990 -0.01423 0.10099 35 14 S 1S -0.20815 0.00454 0.34668 0.20730 0.26397 36 1PX 0.19768 -0.07304 -0.12415 -0.06901 -0.00260 37 1PY -0.02246 -0.17528 0.07640 -0.03444 0.07859 38 1PZ 0.02465 0.07025 -0.03677 -0.00275 -0.03212 39 1D 0 0.01543 0.01133 -0.01279 -0.00286 -0.00539 40 1D+1 0.03381 -0.02109 -0.01737 -0.01344 0.00242 41 1D-1 0.01241 -0.00376 -0.00401 -0.00722 0.01463 42 1D+2 0.02761 0.01450 -0.02147 -0.01442 -0.00335 43 1D-2 -0.00175 0.02552 -0.01194 0.00637 -0.00880 44 15 O 1S 0.31525 -0.07376 -0.32437 -0.21792 -0.23227 45 1PX 0.00607 -0.01694 -0.07908 -0.06249 -0.10076 46 1PY 0.00098 -0.04314 0.02465 -0.01175 0.04706 47 1PZ -0.02634 0.02773 -0.04610 -0.02819 -0.09754 48 16 C 1S 0.31613 0.32926 -0.01611 0.07256 0.21351 49 1PX -0.00069 0.02272 -0.18230 -0.05139 0.05790 50 1PY 0.03981 0.06796 -0.11716 0.11139 0.06487 51 1PZ 0.00538 0.05845 0.09855 0.03177 0.19054 52 17 C 1S -0.28640 0.31239 -0.14563 0.07590 -0.24472 53 1PX -0.05556 0.08792 0.14104 0.16004 -0.04929 54 1PY -0.01419 -0.04061 0.14324 -0.10426 0.12487 55 1PZ 0.02117 0.02604 -0.06542 -0.03027 -0.12444 56 18 H 1S 0.15459 0.16840 -0.06450 0.10069 0.10416 57 19 H 1S -0.11967 0.16412 -0.08370 0.03768 -0.18888 11 12 13 14 15 O O O O O Eigenvalues -- -0.65353 -0.62149 -0.61064 -0.58661 -0.56317 1 1 C 1S -0.03843 -0.03727 0.04113 -0.18073 0.02876 2 1PX 0.26517 0.15827 -0.17711 0.04851 -0.25157 3 1PY -0.10417 -0.14074 -0.23734 -0.03070 0.11475 4 1PZ 0.02719 0.05743 -0.05485 0.00389 0.02313 5 2 C 1S -0.03858 0.00530 -0.09332 0.15711 -0.03796 6 1PX 0.02194 0.05183 0.26973 -0.03155 0.09108 7 1PY -0.25995 -0.11299 -0.00570 0.28853 -0.05116 8 1PZ -0.02919 0.08366 0.01460 0.00833 0.08679 9 3 C 1S -0.06810 -0.06449 0.06237 -0.17869 0.13574 10 1PX -0.18134 -0.15383 -0.10696 -0.11733 -0.11779 11 1PY -0.12232 0.03149 0.21152 -0.14942 -0.12627 12 1PZ -0.08365 0.16314 -0.06383 -0.02186 0.10426 13 4 C 1S -0.06682 -0.02992 0.05289 0.24022 -0.00072 14 1PX -0.20284 -0.05700 -0.09555 0.11239 -0.14557 15 1PY 0.07410 -0.08356 -0.21907 -0.03943 0.14482 16 1PZ -0.06862 0.14517 -0.09195 0.00676 0.18162 17 5 C 1S -0.03355 -0.06303 -0.03998 -0.15562 0.03950 18 1PX -0.04289 -0.01421 0.28513 0.01589 0.05065 19 1PY 0.25687 0.15137 0.05909 0.20951 -0.18666 20 1PZ -0.00860 0.07692 0.01938 0.01007 0.10816 21 6 C 1S -0.04051 0.03243 -0.00471 0.16902 -0.07555 22 1PX 0.23239 0.07035 -0.19028 -0.19244 -0.17181 23 1PY 0.16724 0.12533 0.21912 -0.15780 -0.13099 24 1PZ 0.03849 0.05536 -0.03264 -0.04176 0.03288 25 7 H 1S -0.02638 0.30169 -0.12083 0.04612 -0.00103 26 8 H 1S -0.20294 -0.15524 0.07102 -0.13240 0.20676 27 9 H 1S -0.18614 -0.07278 -0.06732 0.28575 -0.06268 28 10 H 1S -0.18174 -0.13190 -0.03156 -0.22678 0.15309 29 11 H 1S -0.20695 -0.07681 0.01290 0.26179 0.10779 30 12 H 1S 0.05802 0.05874 0.15599 -0.14326 -0.05409 31 13 O 1S -0.02301 0.05574 0.10688 -0.01671 0.07687 32 1PX -0.16805 0.41241 0.08586 0.06387 0.10214 33 1PY 0.25010 -0.12034 0.08076 0.18582 0.26315 34 1PZ 0.14112 -0.01845 -0.27510 0.09337 0.05605 35 14 S 1S 0.12124 -0.11026 0.11822 0.06880 0.00580 36 1PX -0.00268 0.05912 0.10618 0.07578 0.25216 37 1PY -0.25135 0.26499 -0.01294 -0.02644 -0.04552 38 1PZ 0.08081 -0.02003 -0.15000 0.01187 0.07945 39 1D 0 0.02097 -0.01048 -0.01163 0.00639 0.02869 40 1D+1 -0.00669 -0.00283 0.02420 0.00891 0.03419 41 1D-1 -0.00721 0.00946 -0.01142 0.01369 0.00070 42 1D+2 0.02208 -0.04962 0.00463 0.02854 0.02116 43 1D-2 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0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 0.98556 52 17 C 1S 0.00000 1.13508 53 1PX 0.00000 0.00000 1.09464 54 1PY 0.00000 0.00000 0.00000 1.17680 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.20488 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 0.84572 57 19 H 1S 0.00000 0.79209 Gross orbital populations: 1 1 1 C 1S 1.10544 2 1PX 1.05209 3 1PY 0.99097 4 1PZ 1.01858 5 2 C 1S 1.10614 6 1PX 0.97010 7 1PY 1.06331 8 1PZ 0.98389 9 3 C 1S 1.10299 10 1PX 0.97856 11 1PY 0.98152 12 1PZ 1.03927 13 4 C 1S 1.08015 14 1PX 0.91933 15 1PY 0.94678 16 1PZ 0.96074 17 5 C 1S 1.10869 18 1PX 0.98508 19 1PY 1.07188 20 1PZ 1.04103 21 6 C 1S 1.10538 22 1PX 1.02330 23 1PY 1.00375 24 1PZ 0.97841 25 7 H 1S 0.86360 26 8 H 1S 0.84898 27 9 H 1S 0.85089 28 10 H 1S 0.84607 29 11 H 1S 0.85399 30 12 H 1S 0.81069 31 13 O 1S 1.86895 32 1PX 1.59222 33 1PY 1.50320 34 1PZ 1.59777 35 14 S 1S 1.84000 36 1PX 0.75960 37 1PY 0.76050 38 1PZ 1.06312 39 1D 0 0.08268 40 1D+1 0.06927 41 1D-1 0.02897 42 1D+2 0.06667 43 1D-2 0.10860 44 15 O 1S 1.88471 45 1PX 1.46040 46 1PY 1.69506 47 1PZ 1.65946 48 16 C 1S 1.09755 49 1PX 0.88350 50 1PY 1.05143 51 1PZ 0.98556 52 17 C 1S 1.13508 53 1PX 1.09464 54 1PY 1.17680 55 1PZ 1.20488 56 18 H 1S 0.84572 57 19 H 1S 0.79209 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167081 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.123440 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.102339 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.907009 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.206679 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.110840 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863597 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848979 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850885 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846068 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853986 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810690 13 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 O 6.562138 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.779399 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.699626 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.018034 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.611403 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845718 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 O 0.000000 14 S 0.000000 15 O 0.000000 16 C 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.792089 Mulliken charges: 1 1 C -0.167081 2 C -0.123440 3 C -0.102339 4 C 0.092991 5 C -0.206679 6 C -0.110840 7 H 0.136403 8 H 0.151021 9 H 0.149115 10 H 0.153932 11 H 0.146014 12 H 0.189310 13 O -0.562138 14 S 1.220601 15 O -0.699626 16 C -0.018034 17 C -0.611403 18 H 0.154282 19 H 0.207911 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016060 2 C 0.025674 3 C -0.102339 4 C 0.092991 5 C -0.052747 6 C 0.035174 13 O -0.562138 14 S 1.220601 15 O -0.699626 16 C 0.272651 17 C -0.214182 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0868 Y= -0.8267 Z= -0.6333 Tot= 4.2173 N-N= 3.410668258438D+02 E-N=-6.103379119138D+02 KE=-3.436847822141D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.159763 -0.937890 2 O -1.112290 -1.079600 3 O -1.071539 -0.938534 4 O -1.004082 -0.990075 5 O -0.982658 -0.936467 6 O -0.916753 -0.876760 7 O -0.870832 -0.846038 8 O -0.806705 -0.727204 9 O -0.787762 -0.760772 10 O -0.716874 -0.689342 11 O -0.653528 -0.585866 12 O -0.621492 -0.559807 13 O -0.610645 -0.550952 14 O -0.586607 -0.584588 15 O -0.563174 -0.500560 16 O -0.544524 -0.497314 17 O -0.535538 -0.492242 18 O -0.527468 -0.491702 19 O -0.518536 -0.446850 20 O -0.494398 -0.437371 21 O -0.476432 -0.434498 22 O -0.468015 -0.421083 23 O -0.456266 -0.359997 24 O -0.448990 -0.416122 25 O -0.406938 -0.292091 26 O -0.399257 -0.282683 27 O -0.366313 -0.388643 28 O -0.359071 -0.383916 29 O -0.326054 -0.275275 30 V -0.005191 -0.252436 31 V -0.002213 -0.275477 32 V 0.010355 -0.147051 33 V 0.030732 -0.157998 34 V 0.044785 -0.116275 35 V 0.083328 -0.234827 36 V 0.112772 -0.148425 37 V 0.123380 -0.197968 38 V 0.133295 -0.196823 39 V 0.156987 -0.230158 40 V 0.164074 -0.217075 41 V 0.168724 -0.170915 42 V 0.173511 -0.205781 43 V 0.175712 -0.223079 44 V 0.183136 -0.228177 45 V 0.190265 -0.240748 46 V 0.195215 -0.245290 47 V 0.199052 -0.258033 48 V 0.204285 -0.250296 49 V 0.207757 -0.123944 50 V 0.209970 -0.213503 51 V 0.213682 -0.148753 52 V 0.215014 -0.226657 53 V 0.217786 -0.228647 54 V 0.221411 -0.192291 55 V 0.230003 -0.123153 56 V 0.234148 -0.106423 57 V 0.266202 -0.030337 Total kinetic energy from orbitals=-3.436847822141D+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 -0.000015671 0.000017445 0.000131107 2 6 0.000020340 -0.000011032 0.000078284 3 6 -0.000013396 -0.000008751 -0.000041742 4 6 0.000000176 -0.000015896 -0.000086231 5 6 -0.000050667 0.000017508 -0.000052405 6 6 -0.000011706 0.000021394 0.000066658 7 1 0.000002945 0.000001180 -0.000011339 8 1 0.000014535 -0.000003623 0.000021558 9 1 0.000005362 -0.000005118 0.000010912 10 1 -0.000007386 0.000006878 -0.000008920 11 1 0.000001261 0.000004029 0.000009282 12 1 -0.000004166 0.000042247 -0.000017869 13 8 0.000003860 -0.000076075 -0.000146520 14 16 0.000260516 0.000007457 0.000170774 15 8 -0.000231756 0.000128350 0.000184494 16 6 0.000014986 -0.000020866 -0.000098380 17 6 0.000020393 -0.000081233 -0.000142367 18 1 0.000001404 -0.000003743 -0.000010305 19 1 -0.000011030 -0.000020150 -0.000056992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260516 RMS 0.000074723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319604 RMS 0.000098827 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00799 0.01292 0.01454 0.01661 0.02074 Eigenvalues --- 0.02090 0.02100 0.02105 0.02115 0.02117 Eigenvalues --- 0.02126 0.04306 0.06436 0.06663 0.06840 Eigenvalues --- 0.07360 0.10012 0.11110 0.11498 0.11780 Eigenvalues --- 0.14865 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19114 0.22000 0.22278 0.22784 0.23267 Eigenvalues --- 0.23755 0.24631 0.31243 0.32387 0.32738 Eigenvalues --- 0.32946 0.33006 0.33073 0.34875 0.34892 Eigenvalues --- 0.34983 0.35008 0.36473 0.39020 0.40296 Eigenvalues --- 0.41554 0.44307 0.45351 0.45854 0.46128 Eigenvalues --- 0.89986 RFO step: Lambda=-4.10769077D-05 EMin= 7.99259866D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01061611 RMS(Int)= 0.00006994 Iteration 2 RMS(Cart)= 0.00008528 RMS(Int)= 0.00001061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63921 -0.00004 0.00000 -0.00019 -0.00019 2.63902 R2 2.64450 -0.00001 0.00000 -0.00017 -0.00016 2.64434 R3 2.05702 -0.00002 0.00000 -0.00005 -0.00005 2.05697 R4 2.64593 -0.00006 0.00000 -0.00009 -0.00009 2.64583 R5 2.05878 -0.00001 0.00000 -0.00002 -0.00002 2.05876 R6 2.66294 -0.00002 0.00000 0.00029 0.00029 2.66323 R7 2.83924 0.00001 0.00000 -0.00019 -0.00019 2.83906 R8 2.65411 0.00003 0.00000 0.00017 0.00017 2.65428 R9 2.80192 0.00003 0.00000 0.00050 0.00050 2.80241 R10 2.63807 0.00001 0.00000 -0.00002 -0.00002 2.63805 R11 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R12 2.05850 0.00000 0.00000 -0.00001 -0.00001 2.05849 R13 2.09146 -0.00001 0.00000 -0.00003 -0.00003 2.09143 R14 2.08924 -0.00004 0.00000 -0.00011 -0.00011 2.08912 R15 3.17773 -0.00007 0.00000 -0.00046 -0.00047 3.17727 R16 2.70734 0.00000 0.00000 -0.00022 -0.00022 2.70712 R17 2.76639 -0.00006 0.00000 -0.00007 -0.00007 2.76632 R18 3.48226 -0.00007 0.00000 -0.00008 -0.00009 3.48217 R19 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 R20 2.10141 -0.00006 0.00000 -0.00018 -0.00018 2.10123 A1 2.09366 0.00000 0.00000 -0.00019 -0.00019 2.09347 A2 2.09459 0.00000 0.00000 0.00007 0.00007 2.09466 A3 2.09493 0.00001 0.00000 0.00011 0.00011 2.09504 A4 2.09698 0.00001 0.00000 0.00027 0.00026 2.09724 A5 2.09192 0.00000 0.00000 -0.00009 -0.00009 2.09184 A6 2.09427 -0.00001 0.00000 -0.00017 -0.00017 2.09411 A7 2.09510 0.00003 0.00000 0.00008 0.00009 2.09519 A8 2.11419 -0.00007 0.00000 -0.00132 -0.00130 2.11289 A9 2.07305 0.00003 0.00000 0.00132 0.00129 2.07434 A10 2.08426 -0.00003 0.00000 -0.00055 -0.00055 2.08371 A11 2.09288 -0.00018 0.00000 0.00122 0.00119 2.09407 A12 2.10590 0.00020 0.00000 -0.00078 -0.00077 2.10513 A13 2.09761 -0.00002 0.00000 0.00035 0.00034 2.09795 A14 2.09461 0.00002 0.00000 -0.00014 -0.00014 2.09448 A15 2.09094 0.00000 0.00000 -0.00024 -0.00024 2.09070 A16 2.09869 0.00001 0.00000 -0.00001 -0.00001 2.09867 A17 2.09265 -0.00001 0.00000 0.00000 0.00000 2.09264 A18 2.09185 0.00000 0.00000 0.00002 0.00002 2.09187 A19 2.09277 -0.00024 0.00000 -0.00130 -0.00134 2.09143 A20 1.91550 -0.00007 0.00000 -0.00208 -0.00206 1.91344 A21 1.77246 0.00009 0.00000 0.00074 0.00068 1.77314 A22 1.80585 -0.00020 0.00000 -0.00148 -0.00147 1.80438 A23 1.96488 -0.00007 0.00000 -0.00022 -0.00022 1.96467 A24 1.90005 0.00028 0.00000 0.00156 0.00154 1.90158 A25 1.97920 -0.00004 0.00000 -0.00041 -0.00040 1.97880 A26 1.91501 -0.00017 0.00000 -0.00112 -0.00112 1.91390 A27 1.90251 0.00002 0.00000 -0.00021 -0.00021 1.90230 A28 1.79412 -0.00001 0.00000 0.00042 0.00043 1.79455 A29 1.96746 0.00006 0.00000 0.00021 0.00021 1.96767 A30 1.96017 0.00022 0.00000 0.00344 0.00341 1.96358 A31 1.92625 -0.00018 0.00000 -0.00175 -0.00174 1.92451 A32 1.87643 -0.00001 0.00000 0.00037 0.00039 1.87681 A33 1.82643 0.00003 0.00000 -0.00058 -0.00058 1.82585 A34 1.90113 -0.00014 0.00000 -0.00203 -0.00202 1.89911 D1 -0.00994 -0.00007 0.00000 -0.00296 -0.00296 -0.01291 D2 3.12811 -0.00002 0.00000 -0.00082 -0.00082 3.12728 D3 3.13707 -0.00004 0.00000 -0.00176 -0.00176 3.13531 D4 -0.00807 0.00001 0.00000 0.00039 0.00039 -0.00768 D5 0.00742 0.00004 0.00000 0.00188 0.00188 0.00930 D6 -3.13468 0.00002 0.00000 0.00076 0.00076 -3.13392 D7 -3.13959 0.00001 0.00000 0.00067 0.00067 -3.13892 D8 0.00149 -0.00001 0.00000 -0.00045 -0.00045 0.00105 D9 0.00211 0.00002 0.00000 0.00045 0.00045 0.00256 D10 3.09875 0.00006 0.00000 0.00255 0.00254 3.10129 D11 -3.13593 -0.00003 0.00000 -0.00170 -0.00170 -3.13763 D12 -0.03930 0.00001 0.00000 0.00040 0.00040 -0.03890 D13 0.00819 0.00006 0.00000 0.00313 0.00313 0.01132 D14 -3.11467 0.00016 0.00000 0.00971 0.00971 -3.10496 D15 -3.08950 0.00002 0.00000 0.00114 0.00115 -3.08835 D16 0.07082 0.00012 0.00000 0.00772 0.00773 0.07855 D17 1.93402 -0.00009 0.00000 -0.01098 -0.01097 1.92305 D18 -2.22176 -0.00016 0.00000 -0.01145 -0.01145 -2.23322 D19 -0.23631 -0.00003 0.00000 -0.01019 -0.01019 -0.24650 D20 -1.25197 -0.00005 0.00000 -0.00893 -0.00893 -1.26090 D21 0.87543 -0.00012 0.00000 -0.00940 -0.00941 0.86602 D22 2.86088 0.00001 0.00000 -0.00815 -0.00815 2.85273 D23 -0.01073 -0.00009 0.00000 -0.00422 -0.00422 -0.01495 D24 3.13730 0.00000 0.00000 0.00046 0.00046 3.13776 D25 3.11200 -0.00019 0.00000 -0.01083 -0.01082 3.10117 D26 -0.02316 -0.00010 0.00000 -0.00615 -0.00614 -0.02930 D27 -2.89462 -0.00006 0.00000 0.00322 0.00323 -2.89140 D28 -0.77171 0.00014 0.00000 0.00643 0.00644 -0.76527 D29 1.35333 -0.00001 0.00000 0.00496 0.00496 1.35829 D30 0.26593 0.00004 0.00000 0.00988 0.00989 0.27582 D31 2.38884 0.00024 0.00000 0.01309 0.01310 2.40194 D32 -1.76930 0.00009 0.00000 0.01162 0.01162 -1.75768 D33 0.00297 0.00004 0.00000 0.00174 0.00174 0.00471 D34 -3.13811 0.00006 0.00000 0.00285 0.00286 -3.13526 D35 3.13814 -0.00005 0.00000 -0.00293 -0.00293 3.13521 D36 -0.00294 -0.00003 0.00000 -0.00182 -0.00181 -0.00476 D37 -1.53849 0.00032 0.00000 0.01861 0.01862 -1.51987 D38 0.36435 0.00011 0.00000 0.01659 0.01658 0.38093 D39 -1.06446 0.00002 0.00000 -0.00584 -0.00583 -1.07029 D40 1.09294 0.00000 0.00000 -0.00582 -0.00581 1.08713 D41 3.11510 -0.00005 0.00000 -0.00632 -0.00631 3.10879 D42 0.52654 -0.00021 0.00000 -0.01700 -0.01701 0.50953 D43 2.70063 0.00001 0.00000 -0.01418 -0.01418 2.68645 D44 -1.61277 -0.00003 0.00000 -0.01565 -0.01564 -1.62841 D45 2.51281 -0.00031 0.00000 -0.01947 -0.01948 2.49333 D46 -1.59629 -0.00009 0.00000 -0.01665 -0.01665 -1.61294 D47 0.37350 -0.00013 0.00000 -0.01812 -0.01811 0.35539 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.063800 0.001800 NO RMS Displacement 0.010613 0.001200 NO Predicted change in Energy=-2.069422D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.226846 0.325409 -0.153080 2 6 0 -2.159624 1.207042 0.031321 3 6 0 -0.864145 0.712643 0.225301 4 6 0 -0.633075 -0.677589 0.231894 5 6 0 -1.709921 -1.556252 0.028876 6 6 0 -2.999230 -1.055262 -0.159533 7 1 0 0.717239 1.646980 1.401903 8 1 0 -4.233928 0.712277 -0.297835 9 1 0 -2.336524 2.281999 0.022717 10 1 0 -1.542288 -2.631565 0.028431 11 1 0 -3.831155 -1.742042 -0.310591 12 1 0 0.835618 -2.268668 0.217243 13 8 0 1.328425 1.256477 -0.552000 14 16 0 2.025664 -0.269348 -0.439710 15 8 0 3.148631 -0.229110 0.498509 16 6 0 0.306224 1.642764 0.374327 17 6 0 0.731465 -1.200835 0.483799 18 1 0 0.080986 2.685252 0.071499 19 1 0 0.965699 -1.158685 1.569952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396511 0.000000 3 C 2.423938 1.400116 0.000000 4 C 2.807465 2.433601 1.409320 0.000000 5 C 2.423802 2.799649 2.429363 1.404586 0.000000 6 C 1.399322 2.420616 2.798602 2.427867 1.395996 7 H 4.440758 3.216890 2.181319 2.931875 4.246999 8 H 1.088501 2.157747 3.410148 3.895957 3.409336 9 H 2.156809 1.089450 2.161439 3.421207 3.889067 10 H 3.407987 3.887932 3.417947 2.164737 1.088301 11 H 2.159711 3.407054 3.887905 3.413952 2.156244 12 H 4.834251 4.592014 3.431832 2.165365 2.650054 13 O 4.666531 3.536833 2.388999 2.864015 4.180958 14 S 5.293841 4.462984 3.123706 2.772472 3.978729 15 O 6.432632 5.518909 4.130848 3.817527 5.058398 16 C 3.807383 2.527431 1.502364 2.507311 3.797089 17 C 4.289902 3.789591 2.504833 1.482974 2.508713 18 H 4.069527 2.684595 2.192741 3.441556 4.604294 19 H 4.769571 4.210901 2.942496 2.139610 3.113184 6 7 8 9 10 6 C 0.000000 7 H 4.853074 0.000000 8 H 2.160509 5.317596 0.000000 9 H 3.407302 3.410406 2.483329 0.000000 10 H 2.154702 5.029695 4.304956 4.977344 0.000000 11 H 1.089305 5.925031 2.487181 4.305569 2.478931 12 H 4.039848 4.092643 5.903527 5.550576 2.412836 13 O 4.922069 2.084173 5.594687 3.848876 4.867727 14 S 5.093693 2.962402 6.337681 5.074632 4.304590 15 O 6.237927 3.201171 7.484821 6.051361 5.291264 16 C 4.300043 1.106736 4.683010 2.741599 4.669746 17 C 3.788555 2.992184 5.378296 4.664256 2.724757 18 H 4.851036 1.803552 4.758941 2.451397 5.559264 19 H 4.326947 2.821653 5.833116 5.013673 3.291757 11 12 13 14 15 11 H 0.000000 12 H 4.725961 0.000000 13 O 5.972492 3.641599 0.000000 14 S 6.040515 2.417659 1.681337 0.000000 15 O 7.187559 3.096601 2.573653 1.463875 0.000000 16 C 5.389242 3.950220 1.432549 2.697278 3.405673 17 C 4.662774 1.105516 2.732696 1.842685 2.605217 18 H 5.920454 5.013186 1.996560 3.573901 4.252797 19 H 5.185225 1.754652 3.235314 2.439915 2.603323 16 17 18 19 16 C 0.000000 17 C 2.877303 0.000000 18 H 1.108700 3.961665 0.000000 19 H 3.116495 1.111922 4.219470 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 -3.164561 0.441742 -0.126073 2 6 0 -2.065841 1.279214 0.078129 3 6 0 -0.786451 0.734195 0.240727 4 6 0 -0.603487 -0.662469 0.195604 5 6 0 -1.711896 -1.495980 -0.026996 6 6 0 -2.984841 -0.944788 -0.183857 7 1 0 0.837224 1.571231 1.432869 8 1 0 -4.158992 0.867742 -0.246345 9 1 0 -2.205579 2.359210 0.109498 10 1 0 -1.581517 -2.575690 -0.067321 11 1 0 -3.841371 -1.596883 -0.350330 12 1 0 0.809170 -2.301282 0.109016 13 8 0 1.416211 1.230220 -0.540013 14 16 0 2.061352 -0.321589 -0.489257 15 8 0 3.193786 -0.353356 0.437843 16 6 0 0.416692 1.617836 0.410203 17 6 0 0.744467 -1.240734 0.414332 18 1 0 0.224768 2.677581 0.146910 19 1 0 0.990190 -1.245502 1.498752 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4215460 0.6898744 0.5680270 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 341.0683828340 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_exodielsalderPRODUCTPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000157 0.000224 0.000289 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789052195771E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-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 -0.000042604 0.000008053 -0.000076353 2 6 -0.000005578 0.000054603 0.000168094 3 6 0.000136508 -0.000201285 -0.000143780 4 6 0.000008604 0.000091378 0.000119858 5 6 -0.000007222 -0.000000197 0.000252148 6 6 -0.000009215 -0.000025775 0.000019032 7 1 -0.000031007 0.000026013 0.000098610 8 1 -0.000002651 -0.000001376 0.000040649 9 1 0.000000295 0.000011773 -0.000030019 10 1 0.000017823 -0.000002040 -0.000119318 11 1 0.000008155 -0.000003572 -0.000023855 12 1 -0.000042663 0.000060630 -0.000123171 13 8 -0.000101886 -0.000148579 -0.000302289 14 16 -0.000025998 0.000045649 0.000127919 15 8 0.000063250 0.000056711 0.000244662 16 6 0.000081814 0.000020321 0.000043793 17 6 -0.000050453 0.000024085 -0.000377208 18 1 0.000016858 -0.000000288 -0.000047924 19 1 -0.000014030 -0.000016103 0.000129153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377208 RMS 0.000106001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206887 RMS 0.000068568 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.34D-05 DEPred=-2.07D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 6.28D-02 DXNew= 5.0454D-01 1.8847D-01 Trust test= 1.61D+00 RLast= 6.28D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00237 0.01325 0.01462 0.01663 0.02037 Eigenvalues --- 0.02098 0.02103 0.02113 0.02115 0.02125 Eigenvalues --- 0.02461 0.04182 0.06437 0.06723 0.07011 Eigenvalues --- 0.07517 0.10065 0.11100 0.11508 0.11828 Eigenvalues --- 0.14871 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.19205 0.22000 0.22203 0.22792 0.23174 Eigenvalues --- 0.23670 0.24661 0.31269 0.32504 0.32738 Eigenvalues --- 0.32954 0.33070 0.33510 0.34878 0.34892 Eigenvalues --- 0.34984 0.35010 0.36488 0.39017 0.40416 Eigenvalues --- 0.41667 0.44339 0.45369 0.45860 0.46142 Eigenvalues --- 0.90468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.33254336D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.67088 -1.67088 Iteration 1 RMS(Cart)= 0.02664888 RMS(Int)= 0.00045874 Iteration 2 RMS(Cart)= 0.00054085 RMS(Int)= 0.00010929 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00010929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63902 0.00005 -0.00031 0.00028 -0.00001 2.63901 R2 2.64434 0.00003 -0.00027 0.00006 -0.00018 2.64416 R3 2.05697 0.00000 -0.00008 0.00002 -0.00007 2.05690 R4 2.64583 0.00004 -0.00015 0.00042 0.00025 2.64608 R5 2.05876 0.00001 -0.00003 0.00011 0.00008 2.05884 R6 2.66323 -0.00015 0.00048 -0.00042 0.00004 2.66327 R7 2.83906 0.00003 -0.00031 -0.00014 -0.00042 2.83864 R8 2.65428 -0.00002 0.00028 -0.00010 0.00017 2.65445 R9 2.80241 -0.00016 0.00083 -0.00059 0.00023 2.80264 R10 2.63805 0.00001 -0.00003 -0.00004 -0.00005 2.63800 R11 2.05659 0.00000 -0.00004 0.00006 0.00002 2.05661 R12 2.05849 0.00000 -0.00002 0.00001 -0.00002 2.05847 R13 2.09143 0.00008 -0.00005 0.00067 0.00063 2.09205 R14 2.08912 -0.00003 -0.00019 -0.00017 -0.00036 2.08877 R15 3.17727 -0.00008 -0.00078 -0.00090 -0.00169 3.17558 R16 2.70712 0.00005 -0.00036 -0.00003 -0.00033 2.70679 R17 2.76632 0.00021 -0.00012 0.00067 0.00056 2.76688 R18 3.48217 -0.00013 -0.00015 -0.00083 -0.00104 3.48113 R19 2.09514 0.00001 -0.00001 0.00008 0.00007 2.09521 R20 2.10123 0.00012 -0.00030 0.00117 0.00086 2.10209 A1 2.09347 -0.00002 -0.00032 -0.00027 -0.00058 2.09289 A2 2.09466 0.00001 0.00012 0.00014 0.00025 2.09491 A3 2.09504 0.00001 0.00019 0.00014 0.00032 2.09536 A4 2.09724 -0.00001 0.00043 0.00030 0.00068 2.09792 A5 2.09184 0.00000 -0.00015 -0.00023 -0.00035 2.09148 A6 2.09411 0.00001 -0.00028 -0.00008 -0.00033 2.09378 A7 2.09519 0.00000 0.00014 -0.00019 -0.00002 2.09516 A8 2.11289 -0.00005 -0.00217 -0.00173 -0.00372 2.10917 A9 2.07434 0.00005 0.00216 0.00187 0.00381 2.07814 A10 2.08371 0.00005 -0.00092 -0.00010 -0.00099 2.08272 A11 2.09407 -0.00009 0.00199 0.00258 0.00430 2.09836 A12 2.10513 0.00003 -0.00128 -0.00242 -0.00352 2.10161 A13 2.09795 -0.00001 0.00058 0.00049 0.00101 2.09896 A14 2.09448 0.00001 -0.00023 -0.00020 -0.00041 2.09406 A15 2.09070 0.00000 -0.00040 -0.00019 -0.00058 2.09012 A16 2.09867 -0.00001 -0.00002 -0.00020 -0.00022 2.09846 A17 2.09264 0.00001 -0.00001 0.00022 0.00021 2.09285 A18 2.09187 0.00000 0.00003 -0.00001 0.00001 2.09188 A19 2.09143 -0.00015 -0.00224 -0.00160 -0.00424 2.08719 A20 1.91344 0.00002 -0.00345 0.00002 -0.00331 1.91013 A21 1.77314 0.00003 0.00114 0.00114 0.00164 1.77478 A22 1.80438 -0.00007 -0.00245 0.00008 -0.00227 1.80211 A23 1.96467 -0.00004 -0.00036 0.00043 0.00005 1.96472 A24 1.90158 0.00008 0.00257 -0.00050 0.00186 1.90345 A25 1.97880 -0.00001 -0.00067 -0.00084 -0.00140 1.97740 A26 1.91390 0.00000 -0.00186 0.00207 0.00026 1.91416 A27 1.90230 0.00001 -0.00035 0.00002 -0.00035 1.90195 A28 1.79455 -0.00002 0.00072 -0.00121 -0.00041 1.79414 A29 1.96767 -0.00001 0.00036 -0.00225 -0.00180 1.96587 A30 1.96358 0.00017 0.00570 0.00480 0.01010 1.97367 A31 1.92451 -0.00015 -0.00291 -0.00169 -0.00448 1.92003 A32 1.87681 -0.00004 0.00065 -0.00126 -0.00044 1.87638 A33 1.82585 0.00006 -0.00098 0.00078 -0.00024 1.82560 A34 1.89911 -0.00006 -0.00337 -0.00066 -0.00397 1.89514 D1 -0.01291 0.00001 -0.00495 0.00308 -0.00188 -0.01479 D2 3.12728 -0.00002 -0.00137 -0.00272 -0.00412 3.12317 D3 3.13531 0.00000 -0.00293 0.00189 -0.00104 3.13427 D4 -0.00768 -0.00002 0.00065 -0.00391 -0.00328 -0.01096 D5 0.00930 0.00001 0.00313 0.00070 0.00384 0.01313 D6 -3.13392 0.00002 0.00127 0.00268 0.00396 -3.12996 D7 -3.13892 0.00002 0.00112 0.00189 0.00300 -3.13593 D8 0.00105 0.00003 -0.00075 0.00387 0.00312 0.00417 D9 0.00256 -0.00003 0.00075 -0.00466 -0.00392 -0.00136 D10 3.10129 -0.00001 0.00425 -0.00618 -0.00197 3.09932 D11 -3.13763 0.00000 -0.00284 0.00115 -0.00168 -3.13931 D12 -0.03890 0.00001 0.00067 -0.00037 0.00026 -0.03863 D13 0.01132 0.00003 0.00523 0.00246 0.00771 0.01903 D14 -3.10496 0.00003 0.01623 -0.00025 0.01599 -3.08898 D15 -3.08835 0.00002 0.00192 0.00404 0.00598 -3.08237 D16 0.07855 0.00002 0.01291 0.00133 0.01426 0.09281 D17 1.92305 -0.00008 -0.01833 -0.00724 -0.02552 1.89753 D18 -2.23322 -0.00006 -0.01913 -0.00467 -0.02384 -2.25706 D19 -0.24650 -0.00005 -0.01703 -0.00695 -0.02398 -0.27048 D20 -1.26090 -0.00006 -0.01492 -0.00879 -0.02369 -1.28459 D21 0.86602 -0.00004 -0.01572 -0.00622 -0.02201 0.84401 D22 2.85273 -0.00003 -0.01362 -0.00850 -0.02214 2.83059 D23 -0.01495 -0.00001 -0.00705 0.00130 -0.00578 -0.02073 D24 3.13776 -0.00007 0.00077 -0.00876 -0.00801 3.12975 D25 3.10117 -0.00002 -0.01808 0.00410 -0.01396 3.08721 D26 -0.02930 -0.00007 -0.01026 -0.00596 -0.01619 -0.04549 D27 -2.89140 0.00003 0.00539 0.01397 0.01945 -2.87195 D28 -0.76527 0.00011 0.01076 0.01423 0.02513 -0.74014 D29 1.35829 0.00005 0.00829 0.01549 0.02377 1.38206 D30 0.27582 0.00003 0.01652 0.01119 0.02778 0.30359 D31 2.40194 0.00011 0.02189 0.01145 0.03346 2.43540 D32 -1.75768 0.00005 0.01942 0.01271 0.03210 -1.72559 D33 0.00471 -0.00001 0.00291 -0.00289 0.00003 0.00475 D34 -3.13526 -0.00002 0.00477 -0.00487 -0.00009 -3.13535 D35 3.13521 0.00005 -0.00490 0.00715 0.00226 3.13747 D36 -0.00476 0.00003 -0.00303 0.00516 0.00213 -0.00262 D37 -1.51987 0.00020 0.03111 0.02097 0.05215 -1.46772 D38 0.38093 0.00015 0.02771 0.02158 0.04923 0.43016 D39 -1.07029 -0.00002 -0.00974 -0.00865 -0.01823 -1.08851 D40 1.08713 -0.00002 -0.00971 -0.00709 -0.01676 1.07037 D41 3.10879 -0.00002 -0.01054 -0.00680 -0.01726 3.09153 D42 0.50953 -0.00017 -0.02841 -0.02341 -0.05185 0.45768 D43 2.68645 -0.00009 -0.02369 -0.02396 -0.04763 2.63882 D44 -1.62841 -0.00006 -0.02614 -0.02400 -0.05005 -1.67846 D45 2.49333 -0.00016 -0.03254 -0.02296 -0.05559 2.43774 D46 -1.61294 -0.00007 -0.02782 -0.02351 -0.05137 -1.66431 D47 0.35539 -0.00004 -0.03027 -0.02355 -0.05379 0.30159 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.157913 0.001800 NO RMS Displacement 0.026624 0.001200 NO Predicted change in Energy=-3.854875D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.228067 0.326644 -0.133861 2 6 0 -2.157772 1.206562 0.040608 3 6 0 -0.859893 0.711078 0.215807 4 6 0 -0.629777 -0.679347 0.218229 5 6 0 -1.709509 -1.555832 0.020589 6 6 0 -3.000708 -1.053878 -0.151410 7 1 0 0.718144 1.667600 1.379186 8 1 0 -4.236781 0.714690 -0.262983 9 1 0 -2.333884 2.281718 0.036824 10 1 0 -1.542092 -2.631130 0.009429 11 1 0 -3.834057 -1.739805 -0.298377 12 1 0 0.834781 -2.272085 0.180299 13 8 0 1.334293 1.245989 -0.566985 14 16 0 2.048641 -0.266640 -0.407133 15 8 0 3.125727 -0.194877 0.582073 16 6 0 0.309232 1.644564 0.350663 17 6 0 0.731941 -1.210339 0.469901 18 1 0 0.081922 2.681230 0.029794 19 1 0 0.951076 -1.194655 1.560368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396505 0.000000 3 C 2.424521 1.400246 0.000000 4 C 2.808398 2.433716 1.409340 0.000000 5 C 2.423549 2.798600 2.428752 1.404674 0.000000 6 C 1.399229 2.420125 2.798751 2.428626 1.395971 7 H 4.433966 3.205501 2.181418 2.944974 4.257911 8 H 1.088465 2.157866 3.410664 3.896843 3.409221 9 H 2.156620 1.089490 2.161388 3.421227 3.888045 10 H 3.407561 3.886891 3.417359 2.164572 1.088310 11 H 2.159746 3.406747 3.888041 3.414509 2.156221 12 H 4.833097 4.590847 3.431099 2.164066 2.648007 13 O 4.674176 3.544749 2.390261 2.860253 4.178538 14 S 5.316983 4.479364 3.131063 2.781245 3.996080 15 O 6.415235 5.492957 4.103665 3.804063 5.054401 16 C 3.805806 2.524696 1.502144 2.509948 3.798263 17 C 4.290514 3.791589 2.508056 1.483094 2.506377 18 H 4.065327 2.681602 2.191601 3.440276 4.600217 19 H 4.759202 4.211942 2.952841 2.136814 3.095171 6 7 8 9 10 6 C 0.000000 7 H 4.855824 0.000000 8 H 2.160592 5.306227 0.000000 9 H 3.406800 3.390273 2.483239 0.000000 10 H 2.154334 5.046185 4.304657 4.976320 0.000000 11 H 1.089296 5.928505 2.487567 4.305291 2.478368 12 H 4.037950 4.119715 5.902378 5.549608 2.409904 13 O 4.924868 2.084460 5.604602 3.859125 4.861882 14 S 5.116743 2.949990 6.363200 5.088983 4.319456 15 O 6.229694 3.146532 7.466455 6.019815 5.296393 16 C 4.299927 1.107067 4.680541 2.736883 4.671766 17 C 3.787239 3.018199 5.378760 4.667045 2.720645 18 H 4.846284 1.803630 4.754386 2.448628 5.555088 19 H 4.308898 2.877428 5.821003 5.019693 3.268755 11 12 13 14 15 11 H 0.000000 12 H 4.723400 0.000000 13 O 5.974861 3.631087 0.000000 14 S 6.065326 2.416680 1.680444 0.000000 15 O 7.183355 3.118437 2.570149 1.464170 0.000000 16 C 5.389068 3.955422 1.432372 2.693046 3.371903 17 C 4.660357 1.105328 2.733406 1.842133 2.602682 18 H 5.915077 5.012462 1.996119 3.570549 4.223950 19 H 5.162328 1.754699 3.260250 2.436580 2.585676 16 17 18 19 16 C 0.000000 17 C 2.888489 0.000000 18 H 1.108740 3.969953 0.000000 19 H 3.152224 1.112378 4.256826 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 -3.168264 0.449727 -0.097153 2 6 0 -2.063366 1.282068 0.094247 3 6 0 -0.782491 0.732617 0.228985 4 6 0 -0.604522 -0.664335 0.173386 5 6 0 -1.719063 -1.491983 -0.040877 6 6 0 -2.992973 -0.936445 -0.172273 7 1 0 0.847125 1.583584 1.403204 8 1 0 -4.163548 0.879432 -0.194719 9 1 0 -2.199184 2.362280 0.135299 10 1 0 -1.592157 -2.571425 -0.096725 11 1 0 -3.853459 -1.584886 -0.332443 12 1 0 0.798734 -2.307120 0.049642 13 8 0 1.418433 1.217043 -0.567640 14 16 0 2.077984 -0.325988 -0.478540 15 8 0 3.171409 -0.333155 0.495197 16 6 0 0.422580 1.616382 0.381303 17 6 0 0.739935 -1.254620 0.382111 18 1 0 0.229508 2.672609 0.104877 19 1 0 0.975492 -1.290233 1.468679 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255133 0.6888837 0.5675369 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 341.0977673241 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_exodielsalderPRODUCTPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000464 0.000518 0.000742 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) = -0.789509100874E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-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 0.000033828 0.000051110 -0.000077598 2 6 -0.000099534 0.000023174 -0.000148088 3 6 0.000139214 -0.000371883 -0.000139482 4 6 -0.000027908 0.000446447 0.000293809 5 6 -0.000086957 -0.000114894 0.000035338 6 6 0.000012805 -0.000057251 -0.000023250 7 1 -0.000041106 -0.000009682 0.000025409 8 1 0.000004580 -0.000000155 0.000030174 9 1 -0.000021636 -0.000003224 0.000042450 10 1 -0.000016218 -0.000027488 0.000038833 11 1 0.000007747 0.000001860 0.000011833 12 1 0.000000449 -0.000041906 -0.000263577 13 8 -0.000130874 -0.000287465 -0.000330085 14 16 -0.000374404 0.000104109 -0.000036404 15 8 0.000402252 -0.000060740 0.000282757 16 6 0.000091945 0.000205900 0.000319006 17 6 0.000117594 0.000089254 -0.000286960 18 1 0.000006871 0.000069333 -0.000020022 19 1 -0.000018647 -0.000016500 0.000245858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446447 RMS 0.000164417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000483965 RMS 0.000087243 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.57D-05 DEPred=-3.85D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 5.0454D-01 5.3194D-01 Trust test= 1.19D+00 RLast= 1.77D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00168 0.01365 0.01520 0.01666 0.02067 Eigenvalues --- 0.02100 0.02110 0.02114 0.02119 0.02129 Eigenvalues --- 0.02466 0.04140 0.06422 0.06693 0.07137 Eigenvalues --- 0.07731 0.10150 0.11173 0.11522 0.11866 Eigenvalues --- 0.14894 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.19475 0.22000 0.22281 0.22853 0.23116 Eigenvalues --- 0.23765 0.24752 0.31314 0.32579 0.32750 Eigenvalues --- 0.32955 0.33104 0.33557 0.34878 0.34892 Eigenvalues --- 0.34984 0.35011 0.36577 0.38992 0.40427 Eigenvalues --- 0.41664 0.44435 0.45407 0.45869 0.46143 Eigenvalues --- 0.90835 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.94816074D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35722 -0.58947 0.23225 Iteration 1 RMS(Cart)= 0.01024364 RMS(Int)= 0.00007461 Iteration 2 RMS(Cart)= 0.00008275 RMS(Int)= 0.00003271 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63901 -0.00002 0.00004 -0.00022 -0.00017 2.63884 R2 2.64416 0.00003 -0.00003 -0.00003 -0.00004 2.64412 R3 2.05690 -0.00001 -0.00001 -0.00005 -0.00006 2.05684 R4 2.64608 0.00012 0.00011 0.00025 0.00036 2.64644 R5 2.05884 0.00000 0.00003 -0.00003 0.00000 2.05884 R6 2.66327 -0.00024 -0.00005 -0.00032 -0.00038 2.66289 R7 2.83864 0.00011 -0.00011 0.00026 0.00017 2.83881 R8 2.65445 0.00014 0.00002 0.00054 0.00056 2.65501 R9 2.80264 0.00000 -0.00003 0.00064 0.00060 2.80324 R10 2.63800 -0.00004 -0.00001 -0.00013 -0.00013 2.63787 R11 2.05661 0.00002 0.00001 0.00007 0.00008 2.05669 R12 2.05847 -0.00001 0.00000 -0.00004 -0.00004 2.05843 R13 2.09205 0.00001 0.00023 -0.00011 0.00012 2.09217 R14 2.08877 0.00011 -0.00010 0.00043 0.00033 2.08910 R15 3.17558 -0.00005 -0.00050 -0.00042 -0.00092 3.17466 R16 2.70679 0.00016 -0.00007 0.00022 0.00017 2.70696 R17 2.76688 0.00048 0.00022 0.00055 0.00077 2.76765 R18 3.48113 -0.00016 -0.00035 -0.00057 -0.00095 3.48018 R19 2.09521 0.00007 0.00003 0.00026 0.00029 2.09550 R20 2.10209 0.00024 0.00035 0.00067 0.00102 2.10311 A1 2.09289 0.00001 -0.00016 0.00002 -0.00013 2.09276 A2 2.09491 -0.00001 0.00007 -0.00005 0.00002 2.09493 A3 2.09536 0.00000 0.00009 0.00003 0.00012 2.09548 A4 2.09792 0.00001 0.00018 0.00017 0.00034 2.09826 A5 2.09148 -0.00002 -0.00011 -0.00018 -0.00028 2.09120 A6 2.09378 0.00001 -0.00008 0.00003 -0.00005 2.09373 A7 2.09516 -0.00003 -0.00003 -0.00009 -0.00011 2.09505 A8 2.10917 0.00000 -0.00103 -0.00045 -0.00143 2.10774 A9 2.07814 0.00003 0.00106 0.00055 0.00155 2.07969 A10 2.08272 0.00006 -0.00023 -0.00010 -0.00032 2.08240 A11 2.09836 0.00008 0.00126 0.00136 0.00254 2.10091 A12 2.10161 -0.00014 -0.00108 -0.00120 -0.00222 2.09939 A13 2.09896 -0.00002 0.00028 0.00011 0.00037 2.09934 A14 2.09406 0.00002 -0.00011 0.00007 -0.00004 2.09403 A15 2.09012 0.00000 -0.00015 -0.00020 -0.00035 2.08978 A16 2.09846 -0.00003 -0.00007 -0.00011 -0.00018 2.09828 A17 2.09285 0.00002 0.00007 0.00006 0.00013 2.09298 A18 2.09188 0.00001 0.00000 0.00004 0.00004 2.09192 A19 2.08719 0.00007 -0.00120 -0.00038 -0.00169 2.08550 A20 1.91013 0.00013 -0.00070 0.00117 0.00051 1.91064 A21 1.77478 -0.00003 0.00043 0.00046 0.00069 1.77547 A22 1.80211 0.00007 -0.00047 0.00046 0.00003 1.80214 A23 1.96472 0.00003 0.00007 0.00011 0.00018 1.96490 A24 1.90345 -0.00019 0.00031 -0.00120 -0.00093 1.90251 A25 1.97740 0.00004 -0.00041 0.00029 -0.00009 1.97731 A26 1.91416 0.00010 0.00035 0.00037 0.00074 1.91489 A27 1.90195 -0.00001 -0.00008 0.00018 0.00010 1.90205 A28 1.79414 0.00004 -0.00025 0.00025 0.00002 1.79416 A29 1.96587 -0.00003 -0.00069 -0.00104 -0.00169 1.96418 A30 1.97367 0.00001 0.00281 0.00144 0.00413 1.97780 A31 1.92003 -0.00003 -0.00120 -0.00020 -0.00136 1.91867 A32 1.87638 -0.00007 -0.00025 -0.00151 -0.00169 1.87468 A33 1.82560 0.00008 0.00005 0.00095 0.00098 1.82658 A34 1.89514 0.00006 -0.00095 0.00033 -0.00059 1.89455 D1 -0.01479 0.00001 0.00002 -0.00107 -0.00105 -0.01584 D2 3.12317 0.00004 -0.00128 0.00259 0.00131 3.12448 D3 3.13427 -0.00003 0.00004 -0.00253 -0.00250 3.13177 D4 -0.01096 0.00001 -0.00126 0.00113 -0.00013 -0.01109 D5 0.01313 -0.00002 0.00093 -0.00062 0.00031 0.01345 D6 -3.12996 -0.00002 0.00124 -0.00147 -0.00023 -3.13018 D7 -3.13593 0.00001 0.00091 0.00084 0.00176 -3.13417 D8 0.00417 0.00002 0.00122 -0.00001 0.00121 0.00538 D9 -0.00136 0.00002 -0.00150 0.00203 0.00053 -0.00083 D10 3.09932 0.00001 -0.00130 0.00212 0.00082 3.10014 D11 -3.13931 -0.00001 -0.00021 -0.00163 -0.00184 -3.14115 D12 -0.03863 -0.00002 0.00000 -0.00154 -0.00155 -0.04018 D13 0.01903 -0.00004 0.00203 -0.00131 0.00072 0.01976 D14 -3.08898 -0.00011 0.00346 -0.00306 0.00039 -3.08858 D15 -3.08237 -0.00003 0.00187 -0.00138 0.00050 -3.08187 D16 0.09281 -0.00010 0.00330 -0.00313 0.00017 0.09298 D17 1.89753 0.00001 -0.00657 0.00049 -0.00607 1.89146 D18 -2.25706 0.00002 -0.00586 0.00020 -0.00567 -2.26273 D19 -0.27048 -0.00003 -0.00620 -0.00008 -0.00628 -0.27676 D20 -1.28459 0.00000 -0.00639 0.00057 -0.00582 -1.29040 D21 0.84401 0.00001 -0.00568 0.00027 -0.00542 0.83859 D22 2.83059 -0.00004 -0.00602 0.00000 -0.00602 2.82456 D23 -0.02073 0.00003 -0.00109 -0.00037 -0.00147 -0.02220 D24 3.12975 0.00001 -0.00297 0.00278 -0.00019 3.12956 D25 3.08721 0.00010 -0.00247 0.00143 -0.00104 3.08617 D26 -0.04549 0.00009 -0.00436 0.00459 0.00023 -0.04526 D27 -2.87195 0.00016 0.00620 0.00904 0.01527 -2.85668 D28 -0.74014 0.00004 0.00748 0.00735 0.01486 -0.72527 D29 1.38206 0.00009 0.00734 0.00862 0.01596 1.39802 D30 0.30359 0.00008 0.00763 0.00725 0.01490 0.31849 D31 2.43540 -0.00004 0.00891 0.00556 0.01449 2.44990 D32 -1.72559 0.00002 0.00877 0.00683 0.01559 -1.70999 D33 0.00475 0.00000 -0.00039 0.00134 0.00095 0.00570 D34 -3.13535 0.00000 -0.00070 0.00219 0.00150 -3.13386 D35 3.13747 0.00002 0.00149 -0.00181 -0.00032 3.13716 D36 -0.00262 0.00001 0.00118 -0.00096 0.00022 -0.00240 D37 -1.46772 0.00000 0.01430 0.00626 0.02058 -1.44714 D38 0.43016 0.00011 0.01373 0.00737 0.02109 0.45125 D39 -1.08851 -0.00005 -0.00516 -0.00354 -0.00866 -1.09717 D40 1.07037 -0.00007 -0.00464 -0.00394 -0.00857 1.06180 D41 3.09153 -0.00002 -0.00470 -0.00346 -0.00813 3.08339 D42 0.45768 -0.00007 -0.01457 -0.00862 -0.02320 0.43449 D43 2.63882 -0.00016 -0.01372 -0.01009 -0.02381 2.61501 D44 -1.67846 -0.00007 -0.01425 -0.00957 -0.02379 -1.70226 D45 2.43774 0.00008 -0.01533 -0.00705 -0.02240 2.41534 D46 -1.66431 0.00000 -0.01448 -0.00851 -0.02301 -1.68732 D47 0.30159 0.00008 -0.01501 -0.00800 -0.02300 0.27860 Item Value Threshold Converged? Maximum Force 0.000484 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.058586 0.001800 NO RMS Displacement 0.010239 0.001200 NO Predicted change in Energy=-6.981505D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.228030 0.327148 -0.129349 2 6 0 -2.156764 1.206576 0.040837 3 6 0 -0.858290 0.710902 0.212571 4 6 0 -0.628600 -0.679391 0.215161 5 6 0 -1.709521 -1.555498 0.020262 6 6 0 -3.001172 -1.053430 -0.147381 7 1 0 0.718188 1.674877 1.372382 8 1 0 -4.237212 0.715535 -0.253406 9 1 0 -2.332886 2.281737 0.038625 10 1 0 -1.542699 -2.630933 0.009030 11 1 0 -3.835206 -1.739243 -0.290785 12 1 0 0.834273 -2.272079 0.158652 13 8 0 1.335389 1.242657 -0.571827 14 16 0 2.056805 -0.264065 -0.394042 15 8 0 3.116971 -0.181956 0.613076 16 6 0 0.310095 1.646005 0.343616 17 6 0 0.732577 -1.214274 0.463355 18 1 0 0.082263 2.680871 0.016832 19 1 0 0.947037 -1.213952 1.555414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396413 0.000000 3 C 2.424839 1.400436 0.000000 4 C 2.808708 2.433628 1.409141 0.000000 5 C 2.423346 2.798125 2.428610 1.404969 0.000000 6 C 1.399208 2.419933 2.798996 2.429082 1.395900 7 H 4.432178 3.202759 2.181671 2.948826 4.261141 8 H 1.088432 2.157768 3.410905 3.897108 3.409062 9 H 2.156366 1.089493 2.161530 3.421116 3.887582 10 H 3.407306 3.886459 3.417266 2.164851 1.088355 11 H 2.159791 3.406610 3.888266 3.414907 2.156165 12 H 4.831277 4.589251 3.430139 2.163296 2.646419 13 O 4.675333 3.545672 2.389617 2.858474 4.177525 14 S 5.324385 4.483979 3.133100 2.784784 4.003081 15 O 6.408543 5.483408 4.093935 3.799353 5.053027 16 C 3.805444 2.523919 1.502236 2.510999 3.799082 17 C 4.291117 3.793063 2.509990 1.483409 2.505316 18 H 4.064409 2.680926 2.191742 3.440352 4.599709 19 H 4.758634 4.217403 2.960996 2.136508 3.087175 6 7 8 9 10 6 C 0.000000 7 H 4.856642 0.000000 8 H 2.160619 5.302783 0.000000 9 H 3.406544 3.384706 2.482887 0.000000 10 H 2.154095 5.050776 4.304430 4.975901 0.000000 11 H 1.089274 5.929227 2.487759 4.305085 2.478021 12 H 4.036013 4.130990 5.900474 5.548202 2.408560 13 O 4.925234 2.085114 5.606526 3.861163 4.860605 14 S 5.125141 2.944766 6.371346 5.092906 4.326772 15 O 6.226511 3.127065 7.459242 6.008387 5.298574 16 C 4.300292 1.107128 4.679766 2.735420 4.673006 17 C 3.786786 3.028817 5.379285 4.668998 2.718495 18 H 4.845569 1.803869 4.753256 2.448005 5.554802 19 H 4.302747 2.903654 5.819896 5.027761 3.255445 11 12 13 14 15 11 H 0.000000 12 H 4.721223 0.000000 13 O 5.975430 3.624650 0.000000 14 S 6.074751 2.414990 1.679958 0.000000 15 O 7.181565 3.128230 2.570516 1.464576 0.000000 16 C 5.389424 3.957317 1.432464 2.691375 3.360447 17 C 4.659287 1.105504 2.733403 1.841631 2.602582 18 H 5.914271 5.011721 1.996323 3.569353 4.214350 19 H 5.153080 1.755931 3.272751 2.436031 2.581014 16 17 18 19 16 C 0.000000 17 C 2.893790 0.000000 18 H 1.108893 3.974223 0.000000 19 H 3.170726 1.112918 4.276064 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 -3.168992 0.452859 -0.088397 2 6 0 -2.061858 1.283229 0.097901 3 6 0 -0.780779 0.732007 0.225226 4 6 0 -0.604925 -0.664890 0.166624 5 6 0 -1.721994 -1.490549 -0.044049 6 6 0 -2.995939 -0.933371 -0.167149 7 1 0 0.851057 1.586443 1.394303 8 1 0 -4.164375 0.884022 -0.177819 9 1 0 -2.196352 2.363448 0.142983 10 1 0 -1.597028 -2.570130 -0.102401 11 1 0 -3.858126 -1.580535 -0.323134 12 1 0 0.794210 -2.308110 0.017964 13 8 0 1.418266 1.212491 -0.577025 14 16 0 2.083867 -0.326571 -0.474441 15 8 0 3.163231 -0.326687 0.515486 16 6 0 0.424878 1.615914 0.372913 17 6 0 0.738576 -1.260818 0.367569 18 1 0 0.231695 2.671377 0.093053 19 1 0 0.971258 -1.314096 1.454586 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4259744 0.6886177 0.5673986 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 341.0993468718 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_exodielsalderPRODUCTPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 0.000169 0.000285 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) = -0.789613843788E-01 A.U. after 14 cycles NFock= 13 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 0.000033123 0.000100873 -0.000018457 2 6 -0.000119608 0.000001778 0.000023433 3 6 0.000105998 -0.000269306 -0.000123289 4 6 0.000038717 0.000329676 0.000113259 5 6 -0.000078273 -0.000069314 0.000140941 6 6 0.000069530 -0.000106702 -0.000024477 7 1 -0.000029225 -0.000020413 -0.000025831 8 1 -0.000002863 0.000001133 -0.000039786 9 1 0.000008195 0.000003284 -0.000028882 10 1 0.000003736 -0.000001706 0.000018617 11 1 0.000003086 0.000002939 -0.000012972 12 1 -0.000000239 -0.000035773 -0.000182253 13 8 -0.000017064 -0.000218538 -0.000179138 14 16 -0.000227007 0.000126258 -0.000086458 15 8 0.000211465 -0.000050906 0.000158462 16 6 0.000004756 0.000154246 0.000226140 17 6 0.000040266 0.000077157 -0.000025628 18 1 0.000008542 -0.000006935 0.000019740 19 1 -0.000053134 -0.000017750 0.000046578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329676 RMS 0.000106956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259186 RMS 0.000057992 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.05D-05 DEPred=-6.98D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 7.74D-02 DXNew= 8.4853D-01 2.3211D-01 Trust test= 1.50D+00 RLast= 7.74D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00122 0.01326 0.01439 0.01678 0.02050 Eigenvalues --- 0.02099 0.02111 0.02115 0.02119 0.02201 Eigenvalues --- 0.02601 0.04142 0.06428 0.06595 0.06998 Eigenvalues --- 0.07506 0.10179 0.11190 0.11510 0.11837 Eigenvalues --- 0.14836 0.16000 0.16000 0.16001 0.16012 Eigenvalues --- 0.19261 0.21999 0.22251 0.22803 0.23075 Eigenvalues --- 0.23846 0.24687 0.31296 0.32563 0.32768 Eigenvalues --- 0.33026 0.33095 0.33464 0.34878 0.34892 Eigenvalues --- 0.34986 0.35011 0.36576 0.38762 0.40388 Eigenvalues --- 0.41696 0.44166 0.45324 0.45858 0.46186 Eigenvalues --- 0.89767 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.03521999D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77498 -0.66422 -0.57915 0.46838 Iteration 1 RMS(Cart)= 0.00770887 RMS(Int)= 0.00004021 Iteration 2 RMS(Cart)= 0.00004931 RMS(Int)= 0.00000734 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63884 -0.00003 -0.00005 -0.00023 -0.00028 2.63856 R2 2.64412 0.00008 0.00003 0.00021 0.00023 2.64435 R3 2.05684 0.00001 -0.00003 0.00002 -0.00001 2.05683 R4 2.64644 0.00009 0.00035 0.00007 0.00042 2.64686 R5 2.05884 0.00000 0.00002 -0.00002 0.00000 2.05884 R6 2.66289 -0.00021 -0.00042 -0.00036 -0.00078 2.66211 R7 2.83881 0.00003 0.00018 -0.00011 0.00008 2.83889 R8 2.65501 0.00005 0.00037 0.00011 0.00048 2.65549 R9 2.80324 -0.00007 0.00025 0.00004 0.00028 2.80352 R10 2.63787 -0.00007 -0.00010 -0.00020 -0.00030 2.63757 R11 2.05669 0.00000 0.00008 -0.00004 0.00003 2.05673 R12 2.05843 0.00000 -0.00003 -0.00001 -0.00004 2.05839 R13 2.09217 -0.00004 0.00017 -0.00035 -0.00018 2.09199 R14 2.08910 0.00008 0.00027 0.00028 0.00055 2.08964 R15 3.17466 -0.00009 -0.00068 -0.00039 -0.00106 3.17360 R16 2.70696 0.00012 0.00020 0.00017 0.00037 2.70733 R17 2.76765 0.00026 0.00069 0.00007 0.00076 2.76841 R18 3.48018 -0.00007 -0.00081 0.00005 -0.00076 3.47942 R19 2.09550 -0.00001 0.00023 -0.00019 0.00004 2.09555 R20 2.10311 0.00004 0.00097 -0.00047 0.00050 2.10361 A1 2.09276 -0.00001 -0.00008 -0.00004 -0.00011 2.09264 A2 2.09493 0.00001 0.00001 0.00005 0.00006 2.09500 A3 2.09548 0.00000 0.00008 -0.00002 0.00005 2.09553 A4 2.09826 -0.00001 0.00021 -0.00002 0.00020 2.09846 A5 2.09120 0.00001 -0.00022 0.00014 -0.00008 2.09112 A6 2.09373 0.00000 0.00000 -0.00012 -0.00012 2.09361 A7 2.09505 -0.00001 -0.00013 0.00012 -0.00002 2.09503 A8 2.10774 0.00001 -0.00091 -0.00001 -0.00093 2.10681 A9 2.07969 -0.00001 0.00102 -0.00008 0.00096 2.08065 A10 2.08240 0.00005 -0.00010 -0.00002 -0.00011 2.08229 A11 2.10091 0.00009 0.00189 0.00057 0.00247 2.10338 A12 2.09939 -0.00014 -0.00175 -0.00058 -0.00232 2.09707 A13 2.09934 -0.00001 0.00024 0.00002 0.00026 2.09960 A14 2.09403 0.00000 -0.00001 -0.00010 -0.00011 2.09391 A15 2.08978 0.00001 -0.00022 0.00008 -0.00014 2.08964 A16 2.09828 -0.00002 -0.00015 0.00000 -0.00015 2.09813 A17 2.09298 0.00001 0.00013 -0.00006 0.00007 2.09306 A18 2.09192 0.00001 0.00003 0.00005 0.00008 2.09200 A19 2.08550 0.00005 -0.00115 -0.00023 -0.00136 2.08414 A20 1.91064 0.00009 0.00099 0.00006 0.00105 1.91169 A21 1.77547 -0.00004 0.00040 0.00012 0.00053 1.77600 A22 1.80214 0.00001 0.00046 -0.00057 -0.00011 1.80202 A23 1.96490 0.00001 0.00024 -0.00018 0.00006 1.96496 A24 1.90251 -0.00011 -0.00124 -0.00014 -0.00135 1.90117 A25 1.97731 0.00002 -0.00003 0.00025 0.00021 1.97752 A26 1.91489 0.00006 0.00112 -0.00053 0.00058 1.91548 A27 1.90205 -0.00001 0.00014 0.00006 0.00020 1.90225 A28 1.79416 0.00002 -0.00023 0.00058 0.00034 1.79449 A29 1.96418 -0.00003 -0.00161 -0.00035 -0.00195 1.96223 A30 1.97780 -0.00001 0.00272 0.00050 0.00322 1.98102 A31 1.91867 -0.00002 -0.00074 -0.00021 -0.00096 1.91771 A32 1.87468 -0.00005 -0.00154 -0.00059 -0.00213 1.87256 A33 1.82658 0.00005 0.00101 0.00037 0.00137 1.82796 A34 1.89455 0.00006 0.00005 0.00030 0.00035 1.89490 D1 -0.01584 0.00004 0.00036 0.00134 0.00171 -0.01414 D2 3.12448 0.00000 0.00094 -0.00041 0.00054 3.12502 D3 3.13177 0.00004 -0.00123 0.00272 0.00149 3.13326 D4 -0.01109 0.00000 -0.00065 0.00097 0.00032 -0.01077 D5 0.01345 -0.00002 -0.00021 -0.00094 -0.00115 0.01230 D6 -3.13018 -0.00001 -0.00009 -0.00046 -0.00056 -3.13074 D7 -3.13417 -0.00002 0.00138 -0.00231 -0.00093 -3.13510 D8 0.00538 -0.00001 0.00150 -0.00184 -0.00034 0.00504 D9 -0.00083 -0.00001 -0.00023 0.00029 0.00005 -0.00078 D10 3.10014 -0.00001 -0.00077 0.00109 0.00032 3.10046 D11 -3.14115 0.00003 -0.00082 0.00204 0.00122 -3.13993 D12 -0.04018 0.00003 -0.00136 0.00285 0.00149 -0.03869 D13 0.01976 -0.00005 -0.00005 -0.00230 -0.00235 0.01740 D14 -3.08858 -0.00008 -0.00247 -0.00109 -0.00358 -3.09216 D15 -3.08187 -0.00004 0.00052 -0.00310 -0.00258 -3.08444 D16 0.09298 -0.00008 -0.00190 -0.00188 -0.00380 0.08918 D17 1.89146 0.00002 -0.00239 0.00090 -0.00150 1.88996 D18 -2.26273 0.00003 -0.00167 0.00001 -0.00167 -2.26440 D19 -0.27676 0.00000 -0.00275 0.00077 -0.00197 -0.27873 D20 -1.29040 0.00002 -0.00295 0.00171 -0.00125 -1.29165 D21 0.83859 0.00002 -0.00223 0.00081 -0.00142 0.83718 D22 2.82456 0.00000 -0.00330 0.00158 -0.00173 2.82284 D23 -0.02220 0.00006 0.00020 0.00271 0.00292 -0.01928 D24 3.12956 0.00001 -0.00125 0.00257 0.00132 3.13088 D25 3.08617 0.00011 0.00271 0.00152 0.00423 3.09040 D26 -0.04526 0.00005 0.00126 0.00138 0.00263 -0.04263 D27 -2.85668 0.00010 0.01248 0.00344 0.01592 -2.84076 D28 -0.72527 0.00001 0.01129 0.00276 0.01404 -0.71124 D29 1.39802 0.00007 0.01268 0.00333 0.01601 1.41403 D30 0.31849 0.00006 0.00999 0.00465 0.01464 0.33313 D31 2.44990 -0.00003 0.00880 0.00397 0.01276 2.46266 D32 -1.70999 0.00002 0.01020 0.00455 0.01474 -1.69526 D33 0.00570 -0.00003 -0.00007 -0.00110 -0.00118 0.00452 D34 -3.13386 -0.00005 -0.00019 -0.00158 -0.00177 -3.13563 D35 3.13716 0.00002 0.00138 -0.00096 0.00041 3.13756 D36 -0.00240 0.00001 0.00126 -0.00144 -0.00018 -0.00258 D37 -1.44714 0.00000 0.01301 0.00225 0.01526 -1.43188 D38 0.45125 0.00003 0.01403 0.00169 0.01572 0.46697 D39 -1.09717 -0.00002 -0.00600 -0.00099 -0.00700 -1.10417 D40 1.06180 -0.00004 -0.00578 -0.00165 -0.00743 1.05437 D41 3.08339 -0.00001 -0.00526 -0.00152 -0.00679 3.07660 D42 0.43449 -0.00002 -0.01575 -0.00250 -0.01825 0.41624 D43 2.61501 -0.00010 -0.01708 -0.00306 -0.02015 2.59487 D44 -1.70226 -0.00003 -0.01666 -0.00278 -0.01944 -1.72170 D45 2.41534 0.00006 -0.01440 -0.00258 -0.01697 2.39837 D46 -1.68732 -0.00001 -0.01573 -0.00314 -0.01887 -1.70619 D47 0.27860 0.00006 -0.01530 -0.00286 -0.01816 0.26044 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.039793 0.001800 NO RMS Displacement 0.007706 0.001200 NO Predicted change in Energy=-4.021086D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.227683 0.327590 -0.128014 2 6 0 -2.156091 1.206749 0.040290 3 6 0 -0.857291 0.711015 0.211204 4 6 0 -0.627831 -0.678896 0.214773 5 6 0 -1.709793 -1.555146 0.024501 6 6 0 -3.001354 -1.053235 -0.142971 7 1 0 0.718497 1.678406 1.369119 8 1 0 -4.236705 0.716148 -0.252794 9 1 0 -2.331821 2.281969 0.036192 10 1 0 -1.543323 -2.630673 0.015296 11 1 0 -3.835662 -1.739100 -0.284386 12 1 0 0.833354 -2.270894 0.137594 13 8 0 1.335170 1.241252 -0.574706 14 16 0 2.061889 -0.260921 -0.385694 15 8 0 3.110501 -0.172952 0.633540 16 6 0 0.310440 1.647240 0.340506 17 6 0 0.733240 -1.217065 0.457279 18 1 0 0.082212 2.681290 0.011345 19 1 0 0.945468 -1.231290 1.549950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396265 0.000000 3 C 2.425044 1.400659 0.000000 4 C 2.808869 2.433451 1.408729 0.000000 5 C 2.423209 2.797766 2.428394 1.405225 0.000000 6 C 1.399330 2.419831 2.799111 2.429346 1.395741 7 H 4.431529 3.201797 2.181679 2.949913 4.261507 8 H 1.088427 2.157670 3.411123 3.897273 3.408952 9 H 2.156184 1.089493 2.161658 3.420847 3.887223 10 H 3.407187 3.886119 3.417001 2.165028 1.088373 11 H 2.159930 3.406523 3.888362 3.415167 2.156054 12 H 4.828528 4.586966 3.428626 2.162285 2.644368 13 O 4.674819 3.545182 2.388659 2.857205 4.177402 14 S 5.328444 4.486299 3.134096 2.787447 4.008599 15 O 6.403364 5.476542 4.086947 3.795586 5.051398 16 C 3.805168 2.523478 1.502276 2.511389 3.799536 17 C 4.291554 3.794336 2.511540 1.483559 2.503997 18 H 4.063832 2.680506 2.191939 3.440407 4.599874 19 H 4.760342 4.224071 2.968960 2.136143 3.079332 6 7 8 9 10 6 C 0.000000 7 H 4.856498 0.000000 8 H 2.160756 5.301940 0.000000 9 H 3.406458 3.383109 2.482718 0.000000 10 H 2.153884 5.051418 4.304346 4.975562 0.000000 11 H 1.089255 5.929063 2.487986 4.305032 2.477808 12 H 4.033162 4.138456 5.897484 5.545915 2.406863 13 O 4.925090 2.085628 5.605814 3.860455 4.860620 14 S 5.130606 2.940248 6.375313 5.094013 4.332906 15 O 6.223556 3.112922 7.453692 6.000194 5.299122 16 C 4.300500 1.107035 4.679259 2.734416 4.673622 17 C 3.786071 3.035692 5.379765 4.670669 2.715947 18 H 4.845500 1.803937 4.752325 2.446964 5.555118 19 H 4.298266 2.924131 5.822140 5.037367 3.241530 11 12 13 14 15 11 H 0.000000 12 H 4.718112 0.000000 13 O 5.975306 3.618614 0.000000 14 S 6.080821 2.413115 1.679396 0.000000 15 O 7.179456 3.135718 2.571310 1.464979 0.000000 16 C 5.389615 3.958079 1.432659 2.689985 3.352508 17 C 4.658052 1.105792 2.733247 1.841229 2.602424 18 H 5.914139 5.010418 1.996765 3.568385 4.207655 19 H 5.146053 1.757298 3.283214 2.436130 2.578226 16 17 18 19 16 C 0.000000 17 C 2.897696 0.000000 18 H 1.108916 3.977420 0.000000 19 H 3.186212 1.113182 4.291946 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 -3.168911 0.455360 -0.084701 2 6 0 -2.060464 1.284141 0.099752 3 6 0 -0.779426 0.731441 0.223490 4 6 0 -0.605164 -0.665161 0.163048 5 6 0 -1.724255 -1.489679 -0.043018 6 6 0 -2.997754 -0.931244 -0.163198 7 1 0 0.854201 1.585682 1.390218 8 1 0 -4.163853 0.887819 -0.172693 9 1 0 -2.193520 2.364525 0.145138 10 1 0 -1.600704 -2.569433 -0.101522 11 1 0 -3.860999 -1.577432 -0.317233 12 1 0 0.790185 -2.307761 -0.011145 13 8 0 1.417682 1.209951 -0.582384 14 16 0 2.087653 -0.326077 -0.472261 15 8 0 3.157259 -0.323282 0.528788 16 6 0 0.426621 1.615160 0.369516 17 6 0 0.737705 -1.265754 0.355248 18 1 0 0.233584 2.670628 0.089482 19 1 0 0.969008 -1.335737 1.441882 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4257663 0.6885827 0.5673913 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 341.1081763020 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_exodielsalderPRODUCTPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000231 0.000106 0.000218 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) = -0.789668829008E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-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 0.000024445 0.000081328 0.000030236 2 6 -0.000094728 -0.000008610 -0.000046016 3 6 0.000022077 -0.000049304 -0.000026052 4 6 0.000050271 0.000111784 0.000030376 5 6 -0.000098342 -0.000043925 -0.000001399 6 6 0.000059867 -0.000076821 -0.000011687 7 1 0.000004567 -0.000009236 -0.000005047 8 1 -0.000005991 -0.000009097 -0.000027863 9 1 0.000014272 0.000005704 0.000003990 10 1 0.000005772 0.000003524 0.000034873 11 1 -0.000011139 0.000008259 0.000009736 12 1 0.000009742 -0.000017716 -0.000044005 13 8 0.000073152 -0.000061028 -0.000030474 14 16 -0.000016553 0.000093700 -0.000024208 15 8 0.000002326 -0.000014057 -0.000007007 16 6 -0.000046212 0.000066396 0.000046242 17 6 0.000009265 -0.000023405 0.000117886 18 1 0.000016216 -0.000046021 0.000029751 19 1 -0.000019005 -0.000011474 -0.000079331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117886 RMS 0.000045575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081346 RMS 0.000022695 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.50D-06 DEPred=-4.02D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 6.46D-02 DXNew= 8.4853D-01 1.9381D-01 Trust test= 1.37D+00 RLast= 6.46D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00127 0.01018 0.01396 0.01662 0.02004 Eigenvalues --- 0.02104 0.02111 0.02116 0.02120 0.02211 Eigenvalues --- 0.02515 0.04110 0.06426 0.06495 0.06907 Eigenvalues --- 0.07424 0.10206 0.11210 0.11494 0.11811 Eigenvalues --- 0.14788 0.16000 0.16001 0.16002 0.16030 Eigenvalues --- 0.19197 0.21999 0.22215 0.22743 0.23126 Eigenvalues --- 0.23784 0.24542 0.31278 0.32626 0.32897 Eigenvalues --- 0.32981 0.33110 0.33570 0.34878 0.34892 Eigenvalues --- 0.34986 0.35013 0.36619 0.38416 0.40339 Eigenvalues --- 0.41689 0.43962 0.45299 0.45833 0.46167 Eigenvalues --- 0.89669 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.79189721D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52447 -0.66891 -0.03280 0.39591 -0.21868 Iteration 1 RMS(Cart)= 0.00228524 RMS(Int)= 0.00001532 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00001519 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63856 -0.00003 -0.00016 0.00001 -0.00016 2.63840 R2 2.64435 0.00006 0.00012 0.00010 0.00022 2.64457 R3 2.05683 0.00001 0.00001 0.00002 0.00002 2.05685 R4 2.64686 0.00006 0.00011 0.00014 0.00024 2.64711 R5 2.05884 0.00000 -0.00002 0.00003 0.00001 2.05885 R6 2.66211 -0.00003 -0.00030 0.00009 -0.00021 2.66190 R7 2.83889 0.00002 0.00005 0.00004 0.00008 2.83897 R8 2.65549 0.00007 0.00018 0.00013 0.00031 2.65580 R9 2.80352 0.00002 0.00013 0.00004 0.00017 2.80370 R10 2.63757 -0.00004 -0.00013 -0.00004 -0.00018 2.63739 R11 2.05673 0.00000 0.00000 -0.00001 -0.00001 2.05672 R12 2.05839 0.00000 -0.00001 0.00002 0.00000 2.05840 R13 2.09199 0.00000 -0.00023 0.00016 -0.00007 2.09192 R14 2.08964 0.00003 0.00028 -0.00004 0.00023 2.08988 R15 3.17360 -0.00006 -0.00023 -0.00014 -0.00037 3.17323 R16 2.70733 0.00006 0.00018 0.00005 0.00022 2.70755 R17 2.76841 0.00000 0.00018 -0.00009 0.00009 2.76849 R18 3.47942 0.00003 -0.00010 0.00032 0.00024 3.47965 R19 2.09555 -0.00006 -0.00003 -0.00022 -0.00025 2.09530 R20 2.10361 -0.00008 -0.00008 -0.00027 -0.00034 2.10326 A1 2.09264 0.00000 0.00002 0.00000 0.00002 2.09266 A2 2.09500 0.00001 0.00000 0.00011 0.00012 2.09511 A3 2.09553 -0.00002 -0.00002 -0.00011 -0.00013 2.09540 A4 2.09846 -0.00001 -0.00001 -0.00001 -0.00002 2.09844 A5 2.09112 0.00002 0.00004 0.00013 0.00016 2.09128 A6 2.09361 -0.00001 -0.00003 -0.00011 -0.00015 2.09346 A7 2.09503 0.00000 0.00003 0.00002 0.00004 2.09507 A8 2.10681 0.00002 0.00009 0.00000 0.00007 2.10688 A9 2.08065 -0.00002 -0.00011 -0.00001 -0.00010 2.08055 A10 2.08229 0.00000 0.00004 -0.00005 -0.00001 2.08227 A11 2.10338 0.00003 0.00043 0.00007 0.00053 2.10390 A12 2.09707 -0.00003 -0.00044 -0.00002 -0.00049 2.09659 A13 2.09960 0.00000 -0.00002 0.00002 0.00001 2.09960 A14 2.09391 -0.00001 -0.00001 -0.00010 -0.00011 2.09380 A15 2.08964 0.00001 0.00003 0.00008 0.00011 2.08975 A16 2.09813 0.00000 -0.00002 0.00003 0.00001 2.09814 A17 2.09306 -0.00001 -0.00002 -0.00012 -0.00013 2.09292 A18 2.09200 0.00001 0.00004 0.00009 0.00013 2.09212 A19 2.08414 0.00001 -0.00001 -0.00015 -0.00010 2.08404 A20 1.91169 0.00001 0.00061 -0.00019 0.00041 1.91210 A21 1.77600 0.00001 0.00004 0.00022 0.00035 1.77635 A22 1.80202 -0.00001 0.00002 -0.00006 -0.00006 1.80197 A23 1.96496 0.00000 -0.00005 -0.00002 -0.00007 1.96489 A24 1.90117 0.00000 -0.00057 0.00024 -0.00031 1.90086 A25 1.97752 0.00001 0.00028 -0.00001 0.00026 1.97778 A26 1.91548 0.00001 -0.00009 0.00008 -0.00002 1.91546 A27 1.90225 0.00000 0.00010 -0.00008 0.00002 1.90227 A28 1.79449 -0.00001 0.00034 -0.00021 0.00012 1.79462 A29 1.96223 0.00000 -0.00041 0.00001 -0.00042 1.96180 A30 1.98102 -0.00002 0.00005 0.00014 0.00025 1.98127 A31 1.91771 0.00001 0.00011 0.00009 0.00018 1.91789 A32 1.87256 0.00000 -0.00071 0.00006 -0.00068 1.87188 A33 1.82796 0.00001 0.00049 -0.00012 0.00038 1.82834 A34 1.89490 0.00001 0.00053 -0.00020 0.00032 1.89521 D1 -0.01414 0.00001 0.00073 0.00005 0.00078 -0.01335 D2 3.12502 0.00001 0.00064 0.00045 0.00110 3.12611 D3 3.13326 0.00001 0.00094 -0.00015 0.00079 3.13405 D4 -0.01077 0.00001 0.00085 0.00025 0.00110 -0.00967 D5 0.01230 -0.00001 -0.00092 -0.00021 -0.00113 0.01117 D6 -3.13074 -0.00001 -0.00080 -0.00034 -0.00113 -3.13188 D7 -3.13510 -0.00001 -0.00113 -0.00001 -0.00113 -3.13624 D8 0.00504 -0.00001 -0.00101 -0.00014 -0.00114 0.00390 D9 -0.00078 0.00001 0.00074 0.00025 0.00100 0.00021 D10 3.10046 0.00001 0.00096 0.00060 0.00156 3.10202 D11 -3.13993 0.00001 0.00083 -0.00015 0.00068 -3.13925 D12 -0.03869 0.00001 0.00105 0.00020 0.00125 -0.03744 D13 0.01740 -0.00002 -0.00202 -0.00039 -0.00241 0.01499 D14 -3.09216 -0.00003 -0.00264 -0.00065 -0.00329 -3.09545 D15 -3.08444 -0.00003 -0.00223 -0.00074 -0.00298 -3.08742 D16 0.08918 -0.00003 -0.00286 -0.00100 -0.00385 0.08533 D17 1.88996 0.00001 0.00222 -0.00009 0.00212 1.89208 D18 -2.26440 0.00001 0.00167 0.00016 0.00184 -2.26256 D19 -0.27873 0.00001 0.00189 0.00005 0.00194 -0.27679 D20 -1.29165 0.00002 0.00243 0.00026 0.00269 -1.28897 D21 0.83718 0.00002 0.00188 0.00051 0.00240 0.83958 D22 2.82284 0.00001 0.00211 0.00040 0.00251 2.82535 D23 -0.01928 0.00002 0.00184 0.00023 0.00208 -0.01721 D24 3.13088 0.00002 0.00224 -0.00004 0.00221 3.13309 D25 3.09040 0.00003 0.00247 0.00049 0.00297 3.09336 D26 -0.04263 0.00003 0.00287 0.00022 0.00310 -0.03953 D27 -2.84076 0.00003 0.00340 0.00086 0.00424 -2.83652 D28 -0.71124 0.00001 0.00217 0.00105 0.00320 -0.70804 D29 1.41403 0.00002 0.00296 0.00095 0.00391 1.41795 D30 0.33313 0.00003 0.00277 0.00059 0.00335 0.33648 D31 2.46266 0.00001 0.00153 0.00078 0.00231 2.46496 D32 -1.69526 0.00001 0.00233 0.00069 0.00302 -1.69224 D33 0.00452 0.00000 -0.00038 0.00007 -0.00032 0.00420 D34 -3.13563 0.00000 -0.00050 0.00020 -0.00031 -3.13594 D35 3.13756 -0.00001 -0.00078 0.00033 -0.00045 3.13712 D36 -0.00258 0.00000 -0.00090 0.00046 -0.00044 -0.00302 D37 -1.43188 -0.00001 -0.00014 -0.00020 -0.00035 -1.43224 D38 0.46697 -0.00002 0.00010 -0.00023 -0.00012 0.46686 D39 -1.10417 0.00000 -0.00047 0.00021 -0.00027 -1.10444 D40 1.05437 0.00000 -0.00096 0.00039 -0.00057 1.05379 D41 3.07660 0.00000 -0.00071 0.00022 -0.00049 3.07611 D42 0.41624 0.00000 -0.00075 -0.00038 -0.00113 0.41511 D43 2.59487 -0.00001 -0.00179 -0.00023 -0.00201 2.59285 D44 -1.72170 0.00000 -0.00131 -0.00044 -0.00176 -1.72346 D45 2.39837 0.00002 -0.00007 -0.00052 -0.00058 2.39779 D46 -1.70619 0.00000 -0.00111 -0.00037 -0.00147 -1.70765 D47 0.26044 0.00001 -0.00063 -0.00058 -0.00122 0.25922 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.010490 0.001800 NO RMS Displacement 0.002285 0.001200 NO Predicted change in Energy=-5.312529D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.227543 0.327669 -0.129793 2 6 0 -2.156079 1.206903 0.038246 3 6 0 -0.857373 0.711208 0.211038 4 6 0 -0.627870 -0.678582 0.215554 5 6 0 -1.710149 -1.555127 0.027233 6 6 0 -3.001470 -1.053346 -0.141686 7 1 0 0.718042 1.676875 1.370823 8 1 0 -4.236368 0.716060 -0.256775 9 1 0 -2.331565 2.282162 0.032810 10 1 0 -1.543849 -2.630696 0.020847 11 1 0 -3.835969 -1.739237 -0.281851 12 1 0 0.833264 -2.270183 0.132798 13 8 0 1.335114 1.242635 -0.573593 14 16 0 2.061818 -0.259530 -0.386197 15 8 0 3.110802 -0.173096 0.632850 16 6 0 0.310200 1.647453 0.342113 17 6 0 0.733512 -1.217214 0.455842 18 1 0 0.082173 2.681939 0.014632 19 1 0 0.946525 -1.234405 1.548131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396182 0.000000 3 C 2.425072 1.400789 0.000000 4 C 2.808933 2.433499 1.408619 0.000000 5 C 2.423234 2.797818 2.428432 1.405391 0.000000 6 C 1.399447 2.419873 2.799146 2.429413 1.395647 7 H 4.431687 3.202688 2.181639 2.948610 4.259951 8 H 1.088439 2.157676 3.411228 3.897355 3.408920 9 H 2.156214 1.089498 2.161690 3.420815 3.887283 10 H 3.407264 3.886167 3.416979 2.165105 1.088369 11 H 2.159955 3.406498 3.888400 3.415304 2.156047 12 H 4.827830 4.586419 3.428274 2.162164 2.644124 13 O 4.674608 3.544581 2.388527 2.857820 4.178766 14 S 5.328028 4.485670 3.133799 2.787853 4.009641 15 O 6.403672 5.477042 4.087338 3.795698 5.051569 16 C 3.805279 2.523679 1.502319 2.511260 3.799668 17 C 4.291804 3.794795 2.511903 1.483652 2.503870 18 H 4.064193 2.680684 2.192055 3.440586 4.600576 19 H 4.762179 4.226806 2.971073 2.136216 3.077971 6 7 8 9 10 6 C 0.000000 7 H 4.855570 0.000000 8 H 2.160790 5.302681 0.000000 9 H 3.406586 3.384783 2.482903 0.000000 10 H 2.153860 5.049134 4.304359 4.975622 0.000000 11 H 1.089257 5.927914 2.487857 4.305101 2.477930 12 H 4.032520 4.138266 5.896658 5.545266 2.406900 13 O 4.925854 2.085689 5.605271 3.859129 4.862559 14 S 5.130966 2.939816 6.374611 5.092894 4.334622 15 O 6.223714 3.113246 7.454055 6.000642 5.299068 16 C 4.300644 1.106998 4.679470 2.734492 4.673678 17 C 3.786024 3.035323 5.380063 4.671111 2.715423 18 H 4.846199 1.803812 4.752698 2.446688 5.555905 19 H 4.298247 2.925610 5.824464 5.040666 3.237930 11 12 13 14 15 11 H 0.000000 12 H 4.717580 0.000000 13 O 5.976351 3.618111 0.000000 14 S 6.081472 2.412762 1.679201 0.000000 15 O 7.179631 3.136082 2.571550 1.465024 0.000000 16 C 5.389779 3.957938 1.432775 2.689829 3.352953 17 C 4.657987 1.105916 2.733591 1.841354 2.602504 18 H 5.914942 5.010150 1.996864 3.568178 4.207851 19 H 5.145477 1.757507 3.284577 2.436367 2.578413 16 17 18 19 16 C 0.000000 17 C 2.898007 0.000000 18 H 1.108784 3.977726 0.000000 19 H 3.188180 1.112999 4.293772 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 -3.168709 0.455783 -0.086399 2 6 0 -2.060239 1.284359 0.098205 3 6 0 -0.779370 0.731318 0.223618 4 6 0 -0.605308 -0.665213 0.163503 5 6 0 -1.724844 -1.489791 -0.041029 6 6 0 -2.998023 -0.931132 -0.162456 7 1 0 0.853975 1.582931 1.392586 8 1 0 -4.163414 0.888396 -0.176440 9 1 0 -2.192866 2.364837 0.142733 10 1 0 -1.601620 -2.569702 -0.097198 11 1 0 -3.861557 -1.577158 -0.315561 12 1 0 0.789594 -2.307358 -0.016937 13 8 0 1.417955 1.210898 -0.580639 14 16 0 2.087582 -0.325229 -0.472799 15 8 0 3.157463 -0.324628 0.528026 16 6 0 0.426718 1.614686 0.371857 17 6 0 0.737690 -1.266527 0.353235 18 1 0 0.234143 2.670671 0.093984 19 1 0 0.969602 -1.340020 1.439321 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254792 0.6885694 0.5673295 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 341.1009046977 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_exodielsalderPRODUCTPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000243 -0.000004 0.000042 Ang= -0.03 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) = -0.789677488659E-01 A.U. after 13 cycles NFock= 12 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 0.000025078 0.000040001 0.000013668 2 6 -0.000030719 -0.000024749 0.000001622 3 6 0.000014834 -0.000015821 0.000006265 4 6 0.000026924 0.000017545 -0.000009955 5 6 -0.000039817 0.000011946 -0.000005077 6 6 0.000039120 -0.000026121 0.000002242 7 1 0.000007362 -0.000005714 0.000009193 8 1 0.000000224 -0.000006923 -0.000008777 9 1 0.000009849 -0.000000295 -0.000005238 10 1 0.000007469 0.000003662 0.000002800 11 1 -0.000006332 0.000005103 0.000005464 12 1 0.000002131 0.000011222 0.000002448 13 8 0.000031431 -0.000007853 0.000019578 14 16 0.000032216 0.000024156 0.000011013 15 8 -0.000043297 0.000000205 -0.000032054 16 6 -0.000042002 -0.000009927 -0.000034736 17 6 -0.000044298 -0.000005856 0.000040810 18 1 0.000001606 -0.000006175 0.000008397 19 1 0.000008221 -0.000004405 -0.000027661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044298 RMS 0.000020558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053285 RMS 0.000010795 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.66D-07 DEPred=-5.31D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.41D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00123 0.00723 0.01368 0.01645 0.01975 Eigenvalues --- 0.02100 0.02112 0.02115 0.02123 0.02220 Eigenvalues --- 0.02536 0.04107 0.06423 0.06568 0.07026 Eigenvalues --- 0.07527 0.10225 0.11210 0.11481 0.11816 Eigenvalues --- 0.14780 0.15938 0.16000 0.16001 0.16003 Eigenvalues --- 0.19345 0.22000 0.22255 0.22764 0.23051 Eigenvalues --- 0.23703 0.24583 0.31378 0.32520 0.32693 Eigenvalues --- 0.32967 0.33074 0.33634 0.34879 0.34892 Eigenvalues --- 0.34986 0.35013 0.36629 0.38089 0.40369 Eigenvalues --- 0.41698 0.43766 0.45227 0.45795 0.46239 Eigenvalues --- 0.90294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.19693581D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23167 -0.25816 -0.03998 0.08529 -0.01882 Iteration 1 RMS(Cart)= 0.00051873 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63840 -0.00004 -0.00002 -0.00009 -0.00010 2.63830 R2 2.64457 0.00001 0.00004 0.00000 0.00004 2.64461 R3 2.05685 0.00000 0.00001 -0.00001 0.00000 2.05685 R4 2.64711 -0.00001 0.00003 -0.00003 -0.00001 2.64710 R5 2.05885 0.00000 0.00000 -0.00001 -0.00001 2.05885 R6 2.66190 -0.00003 0.00000 -0.00010 -0.00010 2.66181 R7 2.83897 -0.00002 0.00000 -0.00009 -0.00009 2.83888 R8 2.65580 0.00000 0.00003 -0.00001 0.00001 2.65582 R9 2.80370 -0.00002 0.00000 -0.00009 -0.00009 2.80360 R10 2.63739 -0.00003 -0.00003 -0.00007 -0.00009 2.63730 R11 2.05672 0.00000 -0.00001 0.00000 -0.00001 2.05671 R12 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R13 2.09192 0.00001 -0.00001 0.00005 0.00004 2.09196 R14 2.08988 -0.00001 0.00001 -0.00004 -0.00003 2.08985 R15 3.17323 -0.00003 -0.00003 -0.00004 -0.00007 3.17316 R16 2.70755 0.00000 0.00002 -0.00001 0.00001 2.70756 R17 2.76849 -0.00005 -0.00004 -0.00004 -0.00008 2.76842 R18 3.47965 0.00001 0.00012 0.00001 0.00012 3.47978 R19 2.09530 -0.00001 -0.00008 0.00003 -0.00005 2.09525 R20 2.10326 -0.00003 -0.00014 0.00002 -0.00013 2.10314 A1 2.09266 0.00000 0.00001 -0.00001 0.00000 2.09266 A2 2.09511 0.00001 0.00003 0.00004 0.00007 2.09518 A3 2.09540 -0.00001 -0.00003 -0.00003 -0.00006 2.09533 A4 2.09844 0.00000 -0.00002 0.00001 -0.00001 2.09843 A5 2.09128 0.00001 0.00005 0.00003 0.00009 2.09137 A6 2.09346 -0.00001 -0.00003 -0.00004 -0.00007 2.09339 A7 2.09507 0.00001 0.00002 0.00001 0.00003 2.09510 A8 2.10688 -0.00001 0.00007 -0.00005 0.00002 2.10690 A9 2.08055 0.00000 -0.00008 0.00004 -0.00004 2.08051 A10 2.08227 0.00000 0.00000 -0.00001 0.00000 2.08227 A11 2.10390 0.00000 -0.00003 0.00002 -0.00002 2.10389 A12 2.09659 0.00000 0.00003 -0.00001 0.00002 2.09661 A13 2.09960 0.00000 -0.00001 0.00000 -0.00001 2.09959 A14 2.09380 -0.00001 -0.00003 -0.00004 -0.00007 2.09373 A15 2.08975 0.00001 0.00004 0.00004 0.00008 2.08983 A16 2.09814 0.00000 0.00001 -0.00001 0.00001 2.09815 A17 2.09292 -0.00001 -0.00004 -0.00004 -0.00007 2.09285 A18 2.09212 0.00001 0.00002 0.00004 0.00007 2.09219 A19 2.08404 -0.00001 0.00004 0.00000 0.00004 2.08408 A20 1.91210 0.00000 -0.00003 -0.00003 -0.00006 1.91205 A21 1.77635 0.00000 0.00005 0.00002 0.00006 1.77641 A22 1.80197 -0.00001 -0.00005 -0.00004 -0.00009 1.80188 A23 1.96489 -0.00001 -0.00003 -0.00008 -0.00011 1.96478 A24 1.90086 0.00001 0.00006 0.00004 0.00010 1.90096 A25 1.97778 0.00000 0.00003 0.00005 0.00008 1.97786 A26 1.91546 -0.00001 -0.00006 -0.00006 -0.00012 1.91534 A27 1.90227 0.00000 -0.00001 0.00000 -0.00001 1.90226 A28 1.79462 0.00000 0.00001 0.00005 0.00007 1.79468 A29 1.96180 0.00000 0.00003 -0.00004 -0.00001 1.96180 A30 1.98127 0.00000 -0.00011 0.00001 -0.00010 1.98117 A31 1.91789 0.00001 0.00007 0.00015 0.00023 1.91812 A32 1.87188 0.00000 0.00000 -0.00008 -0.00007 1.87180 A33 1.82834 0.00000 -0.00002 0.00000 -0.00002 1.82831 A34 1.89521 -0.00001 0.00003 -0.00005 -0.00002 1.89519 D1 -0.01335 0.00000 0.00017 -0.00006 0.00011 -0.01324 D2 3.12611 0.00000 0.00008 -0.00002 0.00005 3.12616 D3 3.13405 0.00000 0.00029 -0.00007 0.00022 3.13427 D4 -0.00967 0.00000 0.00019 -0.00004 0.00015 -0.00951 D5 0.01117 0.00000 -0.00018 -0.00011 -0.00028 0.01089 D6 -3.13188 0.00000 -0.00016 -0.00014 -0.00029 -3.13217 D7 -3.13624 -0.00001 -0.00030 -0.00009 -0.00039 -3.13662 D8 0.00390 -0.00001 -0.00028 -0.00012 -0.00040 0.00351 D9 0.00021 0.00000 0.00012 0.00013 0.00025 0.00046 D10 3.10202 0.00000 0.00026 0.00014 0.00040 3.10242 D11 -3.13925 0.00000 0.00022 0.00009 0.00031 -3.13894 D12 -0.03744 0.00001 0.00036 0.00010 0.00046 -0.03698 D13 0.01499 0.00000 -0.00040 -0.00004 -0.00044 0.01456 D14 -3.09545 0.00000 -0.00039 -0.00006 -0.00046 -3.09590 D15 -3.08742 0.00000 -0.00054 -0.00004 -0.00059 -3.08801 D16 0.08533 0.00000 -0.00054 -0.00007 -0.00061 0.08472 D17 1.89208 0.00000 0.00045 0.00008 0.00053 1.89261 D18 -2.26256 0.00000 0.00040 -0.00002 0.00038 -2.26218 D19 -0.27679 0.00001 0.00047 0.00010 0.00057 -0.27622 D20 -1.28897 0.00001 0.00060 0.00009 0.00068 -1.28828 D21 0.83958 0.00000 0.00054 -0.00001 0.00053 0.84011 D22 2.82535 0.00001 0.00061 0.00011 0.00072 2.82607 D23 -0.01721 0.00000 0.00039 -0.00012 0.00027 -0.01694 D24 3.13309 0.00000 0.00034 0.00002 0.00036 3.13344 D25 3.09336 0.00000 0.00038 -0.00010 0.00029 3.09365 D26 -0.03953 0.00000 0.00033 0.00005 0.00037 -0.03915 D27 -2.83652 0.00000 -0.00009 0.00021 0.00012 -2.83640 D28 -0.70804 0.00000 -0.00015 0.00009 -0.00006 -0.70810 D29 1.41795 0.00000 -0.00013 0.00014 0.00001 1.41795 D30 0.33648 0.00001 -0.00008 0.00018 0.00010 0.33659 D31 2.46496 0.00001 -0.00014 0.00006 -0.00008 2.46489 D32 -1.69224 0.00000 -0.00012 0.00011 -0.00001 -1.69225 D33 0.00420 0.00000 -0.00010 0.00020 0.00009 0.00430 D34 -3.13594 0.00000 -0.00013 0.00023 0.00010 -3.13583 D35 3.13712 0.00000 -0.00005 0.00005 0.00000 3.13712 D36 -0.00302 0.00000 -0.00007 0.00009 0.00001 -0.00301 D37 -1.43224 0.00000 -0.00087 -0.00006 -0.00093 -1.43317 D38 0.46686 -0.00002 -0.00092 -0.00010 -0.00102 0.46584 D39 -1.10444 0.00001 0.00035 0.00013 0.00048 -1.10396 D40 1.05379 0.00000 0.00032 0.00002 0.00034 1.05413 D41 3.07611 0.00000 0.00028 0.00003 0.00031 3.07642 D42 0.41511 0.00000 0.00079 -0.00001 0.00078 0.41588 D43 2.59285 0.00000 0.00075 -0.00011 0.00064 2.59350 D44 -1.72346 0.00000 0.00075 -0.00017 0.00057 -1.72289 D45 2.39779 0.00000 0.00076 -0.00005 0.00071 2.39849 D46 -1.70765 0.00000 0.00072 -0.00015 0.00058 -1.70708 D47 0.25922 -0.00001 0.00072 -0.00021 0.00050 0.25972 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002061 0.001800 NO RMS Displacement 0.000519 0.001200 YES Predicted change in Energy=-3.833920D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.227484 0.327680 -0.130193 2 6 0 -2.156073 1.206896 0.037818 3 6 0 -0.857426 0.711198 0.211016 4 6 0 -0.627907 -0.678537 0.215668 5 6 0 -1.710206 -1.555121 0.027597 6 6 0 -3.001459 -1.053370 -0.141520 7 1 0 0.717821 1.676224 1.371371 8 1 0 -4.236267 0.716001 -0.257699 9 1 0 -2.331427 2.282171 0.032003 10 1 0 -1.543871 -2.630683 0.021660 11 1 0 -3.836036 -1.739227 -0.281400 12 1 0 0.833251 -2.270027 0.132769 13 8 0 1.335186 1.243064 -0.573125 14 16 0 2.061536 -0.259356 -0.386737 15 8 0 3.111050 -0.173565 0.631760 16 6 0 0.310072 1.647391 0.342585 17 6 0 0.733485 -1.217075 0.455806 18 1 0 0.082091 2.682044 0.015691 19 1 0 0.946881 -1.234221 1.547953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396126 0.000000 3 C 2.425012 1.400784 0.000000 4 C 2.808895 2.433470 1.408568 0.000000 5 C 2.423215 2.797792 2.428390 1.405397 0.000000 6 C 1.399469 2.419843 2.799082 2.429369 1.395597 7 H 4.431557 3.202795 2.181537 2.948140 4.259417 8 H 1.088437 2.157665 3.411200 3.897316 3.408868 9 H 2.156215 1.089495 2.161638 3.420746 3.887255 10 H 3.407275 3.886137 3.416904 2.165065 1.088364 11 H 2.159931 3.406437 3.888338 3.415294 2.156045 12 H 4.827712 4.586291 3.428151 2.162105 2.644111 13 O 4.674620 3.544495 2.388578 2.858055 4.179129 14 S 5.327678 4.485350 3.133628 2.787778 4.009578 15 O 6.403814 5.477319 4.087620 3.795778 5.051556 16 C 3.805188 2.523646 1.502271 2.511145 3.799582 17 C 4.291728 3.794719 2.511803 1.483603 2.503849 18 H 4.064185 2.680658 2.192049 3.440580 4.600657 19 H 4.762460 4.227041 2.971124 2.136288 3.078079 6 7 8 9 10 6 C 0.000000 7 H 4.855158 0.000000 8 H 2.160769 5.302724 0.000000 9 H 3.406594 3.385113 2.482989 0.000000 10 H 2.153859 5.048408 4.304339 4.975589 0.000000 11 H 1.089259 5.927442 2.487748 4.305080 2.478016 12 H 4.032430 4.137675 5.896511 5.545074 2.406892 13 O 4.926092 2.085625 5.605210 3.858753 4.862989 14 S 5.130741 2.939895 6.374190 5.092428 4.334621 15 O 6.223728 3.113887 7.454230 6.000909 5.298862 16 C 4.300547 1.107019 4.679426 2.734396 4.673544 17 C 3.785948 3.034746 5.379991 4.670975 2.715349 18 H 4.846268 1.803800 4.752713 2.446473 5.555975 19 H 4.298420 2.924780 5.824841 5.040875 3.237827 11 12 13 14 15 11 H 0.000000 12 H 4.717577 0.000000 13 O 5.976680 3.618292 0.000000 14 S 6.081322 2.412751 1.679164 0.000000 15 O 7.179636 3.135684 2.571436 1.464983 0.000000 16 C 5.389689 3.957765 1.432781 2.689836 3.353354 17 C 4.657965 1.105900 2.733684 1.841419 2.602439 18 H 5.915033 5.010086 1.996901 3.568191 4.208164 19 H 5.145664 1.757428 3.284311 2.436359 2.578378 16 17 18 19 16 C 0.000000 17 C 2.897802 0.000000 18 H 1.108757 3.977580 0.000000 19 H 3.187809 1.112932 4.293346 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 -3.168611 0.455790 -0.086912 2 6 0 -2.060204 1.284342 0.097762 3 6 0 -0.779400 0.731273 0.223672 4 6 0 -0.605322 -0.665209 0.163689 5 6 0 -1.724864 -1.489828 -0.040693 6 6 0 -2.997967 -0.931182 -0.162411 7 1 0 0.853676 1.582201 1.393324 8 1 0 -4.163277 0.888362 -0.177551 9 1 0 -2.192703 2.364849 0.141917 10 1 0 -1.601598 -2.569752 -0.096420 11 1 0 -3.861564 -1.577177 -0.315303 12 1 0 0.789611 -2.307245 -0.016804 13 8 0 1.418141 1.211265 -0.579901 14 16 0 2.087369 -0.325065 -0.473042 15 8 0 3.157666 -0.325124 0.527278 16 6 0 0.426613 1.614562 0.372511 17 6 0 0.737669 -1.266434 0.353372 18 1 0 0.234128 2.670691 0.095232 19 1 0 0.969879 -1.339908 1.439326 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255106 0.6885917 0.5673344 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 341.1030164833 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_exodielsalderPRODUCTPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 -0.000003 0.000003 Ang= -0.01 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) = -0.789677987219E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-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 -0.000003659 0.000021202 0.000001092 2 6 -0.000023699 0.000006307 -0.000000424 3 6 0.000018468 -0.000005416 0.000004712 4 6 0.000016714 0.000002909 0.000000429 5 6 -0.000023234 -0.000008536 0.000000193 6 6 0.000007426 -0.000020746 -0.000001944 7 1 0.000004736 0.000001417 0.000008696 8 1 -0.000002131 -0.000002465 -0.000000679 9 1 0.000001766 0.000003230 -0.000002014 10 1 0.000003182 -0.000001981 -0.000003319 11 1 -0.000003495 0.000000954 0.000001835 12 1 0.000002811 -0.000001430 0.000002072 13 8 0.000008005 0.000002925 0.000004801 14 16 0.000015709 0.000008241 0.000009657 15 8 -0.000011528 0.000000073 -0.000012517 16 6 -0.000005841 0.000000868 -0.000014894 17 6 -0.000012728 -0.000008830 0.000002836 18 1 0.000002102 0.000001292 0.000000006 19 1 0.000005396 -0.000000014 -0.000000539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023699 RMS 0.000008752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025187 RMS 0.000005047 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.99D-08 DEPred=-3.83D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.12D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00121 0.00720 0.01332 0.01639 0.01958 Eigenvalues --- 0.02035 0.02112 0.02113 0.02118 0.02242 Eigenvalues --- 0.02558 0.04140 0.06425 0.06521 0.06806 Eigenvalues --- 0.07363 0.09946 0.11196 0.11463 0.11828 Eigenvalues --- 0.14826 0.15440 0.16000 0.16002 0.16009 Eigenvalues --- 0.18810 0.21998 0.22242 0.22755 0.22861 Eigenvalues --- 0.23784 0.24545 0.31495 0.31844 0.32696 Eigenvalues --- 0.32954 0.33247 0.34021 0.34887 0.34901 Eigenvalues --- 0.34989 0.35044 0.36295 0.37992 0.40568 Eigenvalues --- 0.41684 0.43135 0.44991 0.45804 0.50535 Eigenvalues --- 0.88074 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.38111824D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02089 0.02151 -0.06607 0.03064 -0.00697 Iteration 1 RMS(Cart)= 0.00007604 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63830 0.00000 0.00000 0.00000 -0.00001 2.63829 R2 2.64461 0.00002 0.00000 0.00004 0.00005 2.64466 R3 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R4 2.64710 0.00003 0.00000 0.00005 0.00006 2.64716 R5 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R6 2.66181 0.00001 0.00001 0.00001 0.00001 2.66182 R7 2.83888 0.00001 0.00000 0.00001 0.00001 2.83890 R8 2.65582 0.00002 0.00001 0.00005 0.00005 2.65587 R9 2.80360 0.00000 0.00000 0.00000 0.00000 2.80360 R10 2.63730 0.00000 0.00000 -0.00001 -0.00001 2.63728 R11 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R12 2.05840 0.00000 0.00000 0.00001 0.00001 2.05841 R13 2.09196 0.00001 0.00000 0.00003 0.00004 2.09200 R14 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 R15 3.17316 0.00000 0.00000 -0.00001 -0.00001 3.17315 R16 2.70756 0.00000 0.00000 0.00000 0.00000 2.70756 R17 2.76842 -0.00002 -0.00001 -0.00002 -0.00003 2.76839 R18 3.47978 0.00001 0.00002 0.00004 0.00006 3.47984 R19 2.09525 0.00000 -0.00001 0.00001 0.00000 2.09524 R20 2.10314 0.00000 -0.00002 0.00001 -0.00002 2.10312 A1 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A2 2.09518 0.00000 0.00000 0.00002 0.00003 2.09521 A3 2.09533 0.00000 -0.00001 -0.00002 -0.00003 2.09531 A4 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A5 2.09137 0.00000 0.00001 0.00001 0.00002 2.09139 A6 2.09339 0.00000 -0.00001 -0.00002 -0.00002 2.09336 A7 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A8 2.10690 0.00000 0.00002 -0.00003 -0.00001 2.10689 A9 2.08051 0.00000 -0.00002 0.00003 0.00001 2.08053 A10 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A11 2.10389 0.00000 -0.00002 0.00001 0.00000 2.10388 A12 2.09661 0.00001 0.00002 -0.00001 0.00001 2.09662 A13 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A14 2.09373 0.00000 0.00000 -0.00002 -0.00003 2.09371 A15 2.08983 0.00000 0.00001 0.00001 0.00002 2.08985 A16 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A17 2.09285 0.00000 -0.00001 -0.00002 -0.00003 2.09282 A18 2.09219 0.00000 0.00001 0.00002 0.00002 2.09221 A19 2.08408 0.00000 0.00002 0.00000 0.00002 2.08410 A20 1.91205 0.00000 -0.00001 -0.00001 -0.00001 1.91203 A21 1.77641 0.00000 0.00001 0.00003 0.00004 1.77645 A22 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A23 1.96478 0.00000 -0.00001 -0.00002 -0.00002 1.96476 A24 1.90096 0.00000 0.00001 0.00004 0.00006 1.90102 A25 1.97786 0.00000 0.00001 0.00002 0.00003 1.97789 A26 1.91534 0.00000 -0.00001 -0.00003 -0.00004 1.91530 A27 1.90226 0.00000 0.00000 -0.00001 -0.00002 1.90224 A28 1.79468 0.00000 0.00000 0.00000 -0.00001 1.79468 A29 1.96180 0.00000 0.00002 0.00002 0.00004 1.96184 A30 1.98117 0.00000 -0.00004 0.00002 -0.00002 1.98115 A31 1.91812 0.00000 0.00003 0.00003 0.00005 1.91817 A32 1.87180 0.00000 0.00001 -0.00001 0.00000 1.87180 A33 1.82831 0.00000 -0.00001 -0.00001 -0.00002 1.82829 A34 1.89519 -0.00001 0.00000 -0.00006 -0.00006 1.89513 D1 -0.01324 0.00000 -0.00001 0.00001 0.00000 -0.01324 D2 3.12616 0.00000 0.00004 -0.00009 -0.00005 3.12611 D3 3.13427 0.00000 -0.00001 0.00005 0.00003 3.13430 D4 -0.00951 0.00000 0.00004 -0.00005 -0.00001 -0.00953 D5 0.01089 0.00000 -0.00002 -0.00001 -0.00003 0.01085 D6 -3.13217 0.00000 -0.00004 -0.00001 -0.00005 -3.13222 D7 -3.13662 0.00000 -0.00002 -0.00005 -0.00007 -3.13669 D8 0.00351 0.00000 -0.00004 -0.00005 -0.00009 0.00342 D9 0.00046 0.00000 0.00005 0.00000 0.00005 0.00051 D10 3.10242 0.00000 0.00007 0.00001 0.00008 3.10250 D11 -3.13894 0.00000 -0.00001 0.00010 0.00009 -3.13885 D12 -0.03698 0.00000 0.00002 0.00011 0.00013 -0.03685 D13 0.01456 0.00000 -0.00005 0.00000 -0.00005 0.01450 D14 -3.09590 0.00000 -0.00006 0.00001 -0.00005 -3.09595 D15 -3.08801 0.00000 -0.00007 -0.00001 -0.00008 -3.08809 D16 0.08472 0.00000 -0.00008 0.00000 -0.00008 0.08464 D17 1.89261 0.00000 0.00009 -0.00008 0.00001 1.89263 D18 -2.26218 0.00000 0.00009 -0.00010 -0.00001 -2.26219 D19 -0.27622 0.00000 0.00010 -0.00006 0.00003 -0.27619 D20 -1.28828 0.00000 0.00012 -0.00007 0.00005 -1.28824 D21 0.84011 0.00000 0.00011 -0.00009 0.00002 0.84013 D22 2.82607 0.00000 0.00012 -0.00006 0.00006 2.82613 D23 -0.01694 0.00000 0.00001 0.00000 0.00002 -0.01692 D24 3.13344 0.00000 0.00007 -0.00010 -0.00004 3.13341 D25 3.09365 0.00000 0.00002 -0.00001 0.00001 3.09366 D26 -0.03915 0.00000 0.00008 -0.00012 -0.00004 -0.03919 D27 -2.83640 0.00000 -0.00009 0.00010 0.00001 -2.83638 D28 -0.70810 0.00000 -0.00009 0.00012 0.00003 -0.70807 D29 1.41795 0.00000 -0.00010 0.00009 -0.00002 1.41794 D30 0.33659 0.00000 -0.00010 0.00012 0.00002 0.33660 D31 2.46489 0.00000 -0.00010 0.00014 0.00003 2.46492 D32 -1.69225 0.00000 -0.00011 0.00010 -0.00001 -1.69226 D33 0.00430 0.00000 0.00002 0.00001 0.00003 0.00432 D34 -3.13583 0.00000 0.00004 0.00000 0.00005 -3.13579 D35 3.13712 0.00000 -0.00003 0.00011 0.00008 3.13720 D36 -0.00301 0.00000 -0.00001 0.00011 0.00010 -0.00291 D37 -1.43317 0.00000 -0.00025 0.00003 -0.00022 -1.43338 D38 0.46584 0.00000 -0.00025 0.00004 -0.00021 0.46563 D39 -1.10396 0.00000 0.00010 0.00006 0.00017 -1.10379 D40 1.05413 0.00000 0.00010 0.00005 0.00015 1.05428 D41 3.07642 0.00000 0.00009 0.00002 0.00011 3.07653 D42 0.41588 0.00000 0.00024 -0.00013 0.00011 0.41599 D43 2.59350 0.00000 0.00024 -0.00009 0.00015 2.59364 D44 -1.72289 0.00000 0.00023 -0.00014 0.00009 -1.72279 D45 2.39849 0.00000 0.00024 -0.00013 0.00011 2.39860 D46 -1.70708 0.00000 0.00024 -0.00009 0.00014 -1.70693 D47 0.25972 0.00000 0.00023 -0.00014 0.00009 0.25982 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000304 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-5.441359D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4008 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0895 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,16) 1.5023 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4054 -DE/DX = 0.0 ! ! R9 R(4,17) 1.4836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,11) 1.0893 -DE/DX = 0.0 ! ! R13 R(7,16) 1.107 -DE/DX = 0.0 ! ! R14 R(12,17) 1.1059 -DE/DX = 0.0 ! ! R15 R(13,14) 1.6792 -DE/DX = 0.0 ! ! R16 R(13,16) 1.4328 -DE/DX = 0.0 ! ! R17 R(14,15) 1.465 -DE/DX = 0.0 ! ! R18 R(14,17) 1.8414 -DE/DX = 0.0 ! ! R19 R(16,18) 1.1088 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1129 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9005 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0448 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0538 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2311 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.8266 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9422 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0405 -DE/DX = 0.0 ! ! A8 A(2,3,16) 120.7165 -DE/DX = 0.0 ! ! A9 A(4,3,16) 119.2046 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3052 -DE/DX = 0.0 ! ! A11 A(3,4,17) 120.5438 -DE/DX = 0.0 ! ! A12 A(5,4,17) 120.1269 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2978 -DE/DX = 0.0 ! ! A14 A(4,5,10) 119.962 -DE/DX = 0.0 ! ! A15 A(6,5,10) 119.7382 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2149 -DE/DX = 0.0 ! ! A17 A(1,6,11) 119.9115 -DE/DX = 0.0 ! ! A18 A(5,6,11) 119.8736 -DE/DX = 0.0 ! ! A19 A(14,13,16) 119.409 -DE/DX = 0.0 ! ! A20 A(13,14,15) 109.5521 -DE/DX = 0.0 ! ! A21 A(13,14,17) 101.781 -DE/DX = 0.0 ! ! A22 A(15,14,17) 103.24 -DE/DX = 0.0 ! ! A23 A(3,16,7) 112.5738 -DE/DX = 0.0 ! ! A24 A(3,16,13) 108.917 -DE/DX = 0.0 ! ! A25 A(3,16,18) 113.3231 -DE/DX = 0.0 ! ! A26 A(7,16,13) 109.7409 -DE/DX = 0.0 ! ! A27 A(7,16,18) 108.9913 -DE/DX = 0.0 ! ! A28 A(13,16,18) 102.8278 -DE/DX = 0.0 ! ! A29 A(4,17,12) 112.4028 -DE/DX = 0.0 ! ! A30 A(4,17,14) 113.5125 -DE/DX = 0.0 ! ! A31 A(4,17,19) 109.9 -DE/DX = 0.0 ! ! A32 A(12,17,14) 107.2465 -DE/DX = 0.0 ! ! A33 A(12,17,19) 104.7547 -DE/DX = 0.0 ! ! A34 A(14,17,19) 108.5863 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.7586 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.116 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.5803 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.5451 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,6,11) -179.4602 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7152 -DE/DX = 0.0 ! ! D8 D(8,1,6,11) 0.2009 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0263 -DE/DX = 0.0 ! ! D10 D(1,2,3,16) 177.7557 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.848 -DE/DX = 0.0 ! ! D12 D(9,2,3,16) -2.1186 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8339 -DE/DX = 0.0 ! ! D14 D(2,3,4,17) -177.3821 -DE/DX = 0.0 ! ! D15 D(16,3,4,5) -176.9298 -DE/DX = 0.0 ! ! D16 D(16,3,4,17) 4.8542 -DE/DX = 0.0 ! ! D17 D(2,3,16,7) 108.4387 -DE/DX = 0.0 ! ! D18 D(2,3,16,13) -129.6133 -DE/DX = 0.0 ! ! D19 D(2,3,16,18) -15.8263 -DE/DX = 0.0 ! ! D20 D(4,3,16,7) -73.8131 -DE/DX = 0.0 ! ! D21 D(4,3,16,13) 48.1348 -DE/DX = 0.0 ! ! D22 D(4,3,16,18) 161.9219 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.9705 -DE/DX = 0.0 ! ! D24 D(3,4,5,10) 179.533 -DE/DX = 0.0 ! ! D25 D(17,4,5,6) 177.2531 -DE/DX = 0.0 ! ! D26 D(17,4,5,10) -2.2433 -DE/DX = 0.0 ! ! D27 D(3,4,17,12) -162.5137 -DE/DX = 0.0 ! ! D28 D(3,4,17,14) -40.571 -DE/DX = 0.0 ! ! D29 D(3,4,17,19) 81.2426 -DE/DX = 0.0 ! ! D30 D(5,4,17,12) 19.2849 -DE/DX = 0.0 ! ! D31 D(5,4,17,14) 141.2276 -DE/DX = 0.0 ! ! D32 D(5,4,17,19) -96.9588 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.2461 -DE/DX = 0.0 ! ! D34 D(4,5,6,11) -179.6701 -DE/DX = 0.0 ! ! D35 D(10,5,6,1) 179.7437 -DE/DX = 0.0 ! ! D36 D(10,5,6,11) -0.1725 -DE/DX = 0.0 ! ! D37 D(16,13,14,15) -82.1143 -DE/DX = 0.0 ! ! D38 D(16,13,14,17) 26.6905 -DE/DX = 0.0 ! ! D39 D(14,13,16,3) -63.2522 -DE/DX = 0.0 ! ! D40 D(14,13,16,7) 60.3973 -DE/DX = 0.0 ! ! D41 D(14,13,16,18) 176.2657 -DE/DX = 0.0 ! ! D42 D(13,14,17,4) 23.8284 -DE/DX = 0.0 ! ! D43 D(13,14,17,12) 148.5964 -DE/DX = 0.0 ! ! D44 D(13,14,17,19) -98.7141 -DE/DX = 0.0 ! ! D45 D(15,14,17,4) 137.4236 -DE/DX = 0.0 ! ! D46 D(15,14,17,12) -97.8084 -DE/DX = 0.0 ! ! D47 D(15,14,17,19) 14.8811 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.227484 0.327680 -0.130193 2 6 0 -2.156073 1.206896 0.037818 3 6 0 -0.857426 0.711198 0.211016 4 6 0 -0.627907 -0.678537 0.215668 5 6 0 -1.710206 -1.555121 0.027597 6 6 0 -3.001459 -1.053370 -0.141520 7 1 0 0.717821 1.676224 1.371371 8 1 0 -4.236267 0.716001 -0.257699 9 1 0 -2.331427 2.282171 0.032003 10 1 0 -1.543871 -2.630683 0.021660 11 1 0 -3.836036 -1.739227 -0.281400 12 1 0 0.833251 -2.270027 0.132769 13 8 0 1.335186 1.243064 -0.573125 14 16 0 2.061536 -0.259356 -0.386737 15 8 0 3.111050 -0.173565 0.631760 16 6 0 0.310072 1.647391 0.342585 17 6 0 0.733485 -1.217075 0.455806 18 1 0 0.082091 2.682044 0.015691 19 1 0 0.946881 -1.234221 1.547953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396126 0.000000 3 C 2.425012 1.400784 0.000000 4 C 2.808895 2.433470 1.408568 0.000000 5 C 2.423215 2.797792 2.428390 1.405397 0.000000 6 C 1.399469 2.419843 2.799082 2.429369 1.395597 7 H 4.431557 3.202795 2.181537 2.948140 4.259417 8 H 1.088437 2.157665 3.411200 3.897316 3.408868 9 H 2.156215 1.089495 2.161638 3.420746 3.887255 10 H 3.407275 3.886137 3.416904 2.165065 1.088364 11 H 2.159931 3.406437 3.888338 3.415294 2.156045 12 H 4.827712 4.586291 3.428151 2.162105 2.644111 13 O 4.674620 3.544495 2.388578 2.858055 4.179129 14 S 5.327678 4.485350 3.133628 2.787778 4.009578 15 O 6.403814 5.477319 4.087620 3.795778 5.051556 16 C 3.805188 2.523646 1.502271 2.511145 3.799582 17 C 4.291728 3.794719 2.511803 1.483603 2.503849 18 H 4.064185 2.680658 2.192049 3.440580 4.600657 19 H 4.762460 4.227041 2.971124 2.136288 3.078079 6 7 8 9 10 6 C 0.000000 7 H 4.855158 0.000000 8 H 2.160769 5.302724 0.000000 9 H 3.406594 3.385113 2.482989 0.000000 10 H 2.153859 5.048408 4.304339 4.975589 0.000000 11 H 1.089259 5.927442 2.487748 4.305080 2.478016 12 H 4.032430 4.137675 5.896511 5.545074 2.406892 13 O 4.926092 2.085625 5.605210 3.858753 4.862989 14 S 5.130741 2.939895 6.374190 5.092428 4.334621 15 O 6.223728 3.113887 7.454230 6.000909 5.298862 16 C 4.300547 1.107019 4.679426 2.734396 4.673544 17 C 3.785948 3.034746 5.379991 4.670975 2.715349 18 H 4.846268 1.803800 4.752713 2.446473 5.555975 19 H 4.298420 2.924780 5.824841 5.040875 3.237827 11 12 13 14 15 11 H 0.000000 12 H 4.717577 0.000000 13 O 5.976680 3.618292 0.000000 14 S 6.081322 2.412751 1.679164 0.000000 15 O 7.179636 3.135684 2.571436 1.464983 0.000000 16 C 5.389689 3.957765 1.432781 2.689836 3.353354 17 C 4.657965 1.105900 2.733684 1.841419 2.602439 18 H 5.915033 5.010086 1.996901 3.568191 4.208164 19 H 5.145664 1.757428 3.284311 2.436359 2.578378 16 17 18 19 16 C 0.000000 17 C 2.897802 0.000000 18 H 1.108757 3.977580 0.000000 19 H 3.187809 1.112932 4.293346 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 -3.168611 0.455790 -0.086912 2 6 0 -2.060204 1.284342 0.097762 3 6 0 -0.779400 0.731273 0.223672 4 6 0 -0.605322 -0.665209 0.163689 5 6 0 -1.724864 -1.489828 -0.040693 6 6 0 -2.997967 -0.931182 -0.162411 7 1 0 0.853676 1.582201 1.393324 8 1 0 -4.163277 0.888362 -0.177551 9 1 0 -2.192703 2.364849 0.141917 10 1 0 -1.601598 -2.569752 -0.096420 11 1 0 -3.861564 -1.577177 -0.315303 12 1 0 0.789611 -2.307245 -0.016804 13 8 0 1.418141 1.211265 -0.579901 14 16 0 2.087369 -0.325065 -0.473042 15 8 0 3.157666 -0.325124 0.527278 16 6 0 0.426613 1.614562 0.372511 17 6 0 0.737669 -1.266434 0.353372 18 1 0 0.234128 2.670691 0.095232 19 1 0 0.969879 -1.339908 1.439326 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255106 0.6885917 0.5673344 ********************************************************************** 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 -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 1 1 C 1S 0.02687 0.30639 -0.20262 -0.33282 0.12036 2 1PX 0.01673 0.11472 -0.04470 -0.04997 -0.05323 3 1PY -0.00481 -0.04468 0.04223 -0.01897 -0.15163 4 1PZ 0.00146 0.01057 -0.00320 -0.00641 -0.01722 5 2 C 1S 0.04610 0.33291 -0.10999 -0.30109 -0.25340 6 1PX 0.02294 0.03504 0.06221 0.06709 -0.15213 7 1PY -0.01834 -0.11933 0.06336 0.03182 -0.03079 8 1PZ 0.00045 -0.00343 0.00728 0.01175 -0.02354 9 3 C 1S 0.13614 0.38616 0.06610 -0.01073 -0.39829 10 1PX 0.04638 -0.06548 0.14802 0.11089 -0.00912 11 1PY -0.02673 -0.06333 0.06624 -0.16875 -0.10191 12 1PZ -0.00316 -0.01562 0.00183 0.01146 -0.01945 13 4 C 1S 0.15802 0.36638 -0.05445 0.40559 -0.04528 14 1PX 0.04853 -0.09682 0.08981 0.10180 -0.07738 15 1PY 0.02178 0.06030 0.05207 -0.11167 -0.16548 16 1PZ 0.00246 -0.00854 0.00771 0.01290 -0.02785 17 5 C 1S 0.05811 0.32380 -0.18362 0.18947 0.29214 18 1PX 0.02542 -0.00043 0.03879 0.16876 -0.10617 19 1PY 0.02357 0.12510 -0.04904 -0.00470 0.00591 20 1PZ 0.00426 0.00907 -0.00015 0.02323 -0.01416 21 6 C 1S 0.02882 0.30696 -0.21956 -0.15098 0.36053 22 1PX 0.01699 0.09889 -0.04656 0.06042 0.04430 23 1PY 0.00712 0.06950 -0.03946 -0.11449 -0.02415 24 1PZ 0.00255 0.01734 -0.00894 0.00023 0.00383 25 7 H 1S 0.07074 0.06272 0.13007 -0.02908 -0.11221 26 8 H 1S 0.00539 0.08615 -0.06563 -0.13327 0.04946 27 9 H 1S 0.01369 0.09940 -0.02195 -0.12625 -0.12386 28 10 H 1S 0.01996 0.09407 -0.05956 0.10091 0.12471 29 11 H 1S 0.00604 0.08676 -0.07203 -0.05849 0.15378 30 12 H 1S 0.07888 0.03200 -0.02007 0.19529 0.00351 31 13 O 1S 0.32452 0.07905 0.59707 -0.20640 0.41898 32 1PX -0.00070 -0.07350 -0.13742 0.01271 0.07839 33 1PY -0.12125 0.02229 -0.00705 -0.02891 -0.08756 34 1PZ 0.09595 0.03306 0.14164 -0.03830 -0.01340 35 14 S 1S 0.57416 -0.15250 -0.08846 0.02184 0.06609 36 1PX 0.05118 -0.11357 -0.18567 -0.14058 -0.07117 37 1PY 0.06733 0.00452 0.12772 -0.09946 0.12193 38 1PZ 0.23574 -0.07904 -0.09888 -0.00696 -0.05454 39 1D 0 -0.00365 -0.00591 -0.01743 -0.00588 -0.01520 40 1D+1 0.04776 -0.02847 -0.03678 -0.02840 -0.00842 41 1D-1 -0.00690 0.00252 0.00420 -0.00692 -0.00313 42 1D+2 0.02412 -0.01125 -0.02690 -0.00096 -0.02387 43 1D-2 -0.00737 0.00014 -0.01541 0.01637 -0.01551 44 15 O 1S 0.47022 -0.24422 -0.33622 -0.18700 -0.13306 45 1PX -0.21760 0.08185 0.08829 0.02089 0.01675 46 1PY 0.00873 0.00107 0.02105 -0.02018 0.02143 47 1PZ -0.16647 0.07857 0.09285 0.04593 0.01481 48 16 C 1S 0.16115 0.18107 0.35702 -0.09944 -0.26646 49 1PX 0.04582 -0.04946 0.10908 -0.02859 0.18794 50 1PY -0.07158 -0.04999 -0.06430 -0.03239 0.00293 51 1PZ -0.03868 -0.02531 -0.10943 0.04078 -0.06858 52 17 C 1S 0.23192 0.08726 -0.01224 0.44145 -0.02785 53 1PX 0.04991 -0.09982 -0.01381 -0.11243 0.00170 54 1PY 0.07261 0.02397 0.02893 0.01407 -0.02587 55 1PZ -0.02522 -0.00377 -0.00257 -0.01310 -0.01614 56 18 H 1S 0.04343 0.06846 0.13035 -0.06315 -0.12685 57 19 H 1S 0.09760 0.02876 -0.01008 0.17638 -0.02083 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 1 1 C 1S -0.28157 0.24812 -0.14404 -0.21355 0.20145 2 1PX -0.03765 -0.12613 -0.02549 0.12817 -0.07094 3 1PY -0.14867 -0.12475 -0.20586 0.14110 0.16126 4 1PZ -0.01416 -0.02348 -0.01596 0.02449 0.00485 5 2 C 1S -0.28703 -0.14616 -0.15195 0.30060 -0.08856 6 1PX 0.13717 -0.12515 0.20322 0.07312 -0.25778 7 1PY 0.02349 0.02716 -0.04598 0.17446 -0.01066 8 1PZ 0.01765 -0.01254 0.02571 0.01944 -0.02302 9 3 C 1S 0.05679 -0.17343 0.25410 -0.09598 -0.17862 10 1PX 0.13363 0.18471 0.06768 -0.15519 0.13892 11 1PY 0.02205 0.13585 -0.00429 0.31348 -0.07398 12 1PZ 0.01783 0.03739 0.02035 -0.00035 0.03975 13 4 C 1S 0.03803 -0.19599 -0.10110 -0.27454 0.12797 14 1PX -0.16202 0.19738 0.00123 -0.07479 -0.12841 15 1PY -0.00850 -0.07618 0.25827 -0.21599 -0.11418 16 1PZ -0.01760 0.03067 -0.00463 -0.03356 -0.04564 17 5 C 1S 0.32380 -0.12603 -0.09551 0.30201 0.15642 18 1PX -0.07453 -0.14318 -0.21458 -0.09923 0.21975 19 1PY -0.00019 -0.05843 0.04707 -0.17917 0.00725 20 1PZ -0.00821 -0.02001 -0.03031 -0.02775 0.02228 21 6 C 1S 0.17634 0.28053 0.23753 -0.01768 -0.21940 22 1PX 0.10662 -0.14617 -0.04371 0.16227 0.08420 23 1PY -0.16705 0.07093 -0.06228 -0.24047 0.11834 24 1PZ 0.00230 -0.01267 -0.01122 0.00258 0.01728 25 7 H 1S 0.13598 0.17826 0.01075 0.03742 0.21805 26 8 H 1S -0.13970 0.15050 -0.09798 -0.13268 0.17185 27 9 H 1S -0.12456 -0.03937 -0.11005 0.23383 -0.02778 28 10 H 1S 0.14143 -0.02963 -0.08507 0.23684 0.07994 29 11 H 1S 0.08698 0.16958 0.14882 0.00057 -0.18705 30 12 H 1S -0.12407 0.16186 -0.12589 0.10701 -0.16385 31 13 O 1S -0.08163 -0.24104 -0.18901 -0.03718 -0.21664 32 1PX -0.12558 -0.14561 0.12041 0.04654 0.07213 33 1PY 0.17251 0.12111 -0.27938 -0.04139 -0.12831 34 1PZ 0.09065 0.11306 -0.06065 -0.01224 0.11145 35 14 S 1S -0.20951 0.00603 0.35366 0.19690 0.25819 36 1PX 0.19608 -0.07566 -0.12614 -0.06251 0.00119 37 1PY -0.01402 -0.17736 0.06909 -0.03581 0.08578 38 1PZ 0.04182 0.06670 -0.04773 -0.01061 -0.03128 39 1D 0 0.01993 0.00823 -0.01536 -0.00483 -0.00505 40 1D+1 0.03287 -0.02206 -0.01751 -0.01247 0.00231 41 1D-1 0.01441 -0.00148 -0.00643 -0.00708 0.01451 42 1D+2 0.02437 0.01440 -0.01969 -0.01308 -0.00417 43 1D-2 -0.00108 0.02689 -0.01249 0.00624 -0.01045 44 15 O 1S 0.31410 -0.07832 -0.33252 -0.20447 -0.23219 45 1PX 0.00810 -0.01852 -0.07707 -0.05532 -0.09312 46 1PY 0.00212 -0.04313 0.02072 -0.01353 0.04740 47 1PZ -0.02554 0.02753 -0.05329 -0.03203 -0.10493 48 16 C 1S 0.31058 0.33307 -0.01353 0.07127 0.21297 49 1PX 0.00170 0.02234 -0.18105 -0.04604 0.06380 50 1PY 0.03846 0.07001 -0.11174 0.11506 0.06732 51 1PZ 0.00346 0.05456 0.10449 0.03119 0.19303 52 17 C 1S -0.28671 0.31364 -0.14196 0.07445 -0.24169 53 1PX -0.05839 0.08873 0.14999 0.15346 -0.05038 54 1PY -0.01343 -0.04468 0.14047 -0.10894 0.12969 55 1PZ 0.02108 0.02319 -0.06152 -0.02971 -0.11074 56 18 H 1S 0.15129 0.17105 -0.06173 0.10111 0.10232 57 19 H 1S -0.11918 0.16345 -0.08572 0.03904 -0.18524 11 12 13 14 15 O O O O O Eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 1 1 C 1S -0.03646 -0.03903 0.04938 -0.17765 0.03590 2 1PX 0.26429 0.14710 -0.19829 0.03470 -0.24582 3 1PY -0.10021 -0.17436 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37 38 39 40 36 1PX 0.77483 37 1PY 0.00000 0.76270 38 1PZ 0.00000 0.00000 1.04891 39 1D 0 0.00000 0.00000 0.00000 0.08567 40 1D+1 0.00000 0.00000 0.00000 0.00000 0.07034 41 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 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1S 0.86160 26 8 H 1S 0.84914 27 9 H 1S 0.85109 28 10 H 1S 0.84641 29 11 H 1S 0.85412 30 12 H 1S 0.81136 31 13 O 1S 1.86898 32 1PX 1.59200 33 1PY 1.50870 34 1PZ 1.58911 35 14 S 1S 1.83800 36 1PX 0.77483 37 1PY 0.76270 38 1PZ 1.04891 39 1D 0 0.08567 40 1D+1 0.07034 41 1D-1 0.03363 42 1D+2 0.06082 43 1D-2 0.10477 44 15 O 1S 1.88507 45 1PX 1.49436 46 1PY 1.70008 47 1PZ 1.62409 48 16 C 1S 1.09790 49 1PX 0.88610 50 1PY 1.04868 51 1PZ 0.98805 52 17 C 1S 1.13563 53 1PX 1.09588 54 1PY 1.17209 55 1PZ 1.20833 56 18 H 1S 0.84542 57 19 H 1S 0.79084 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166730 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125093 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100438 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.904300 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207576 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111162 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861600 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849140 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851093 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846410 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854125 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.811360 13 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 O 6.558790 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.779660 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.703597 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.020730 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.611935 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845418 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 O 0.000000 14 S 0.000000 15 O 0.000000 16 C 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.790842 Mulliken charges: 1 1 C -0.166730 2 C -0.125093 3 C -0.100438 4 C 0.095700 5 C -0.207576 6 C -0.111162 7 H 0.138400 8 H 0.150860 9 H 0.148907 10 H 0.153590 11 H 0.145875 12 H 0.188640 13 O -0.558790 14 S 1.220340 15 O -0.703597 16 C -0.020730 17 C -0.611935 18 H 0.154582 19 H 0.209158 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015870 2 C 0.023814 3 C -0.100438 4 C 0.095700 5 C -0.053985 6 C 0.034713 13 O -0.558790 14 S 1.220340 15 O -0.703597 16 C 0.272252 17 C -0.214137 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030164833D+02 E-N=-6.104234455201D+02 KE=-3.436857050994D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160755 -0.937710 2 O -1.111262 -1.081551 3 O -1.070995 -0.934241 4 O -1.003812 -0.991752 5 O -0.982880 -0.937124 6 O -0.916734 -0.877250 7 O -0.870013 -0.845271 8 O -0.806933 -0.725398 9 O -0.787873 -0.763321 10 O -0.716408 -0.688459 11 O -0.653323 -0.584976 12 O -0.620935 -0.557327 13 O -0.609321 -0.553358 14 O -0.586249 -0.580624 15 O -0.563399 -0.506703 16 O -0.544223 -0.498989 17 O -0.535612 -0.487254 18 O -0.528068 -0.496000 19 O -0.518420 -0.443266 20 O -0.494422 -0.437675 21 O -0.475209 -0.434420 22 O -0.468360 -0.425728 23 O -0.454668 -0.354935 24 O -0.449176 -0.417584 25 O -0.406904 -0.288817 26 O -0.399293 -0.284456 27 O -0.365655 -0.389262 28 O -0.358153 -0.384330 29 O -0.326922 -0.276505 30 V -0.004161 -0.254681 31 V -0.001278 -0.276128 32 V 0.010792 -0.144376 33 V 0.030063 -0.154862 34 V 0.044745 -0.118411 35 V 0.083890 -0.235321 36 V 0.111884 -0.148614 37 V 0.123873 -0.198448 38 V 0.133839 -0.196893 39 V 0.157423 -0.230072 40 V 0.164693 -0.216540 41 V 0.169261 -0.171505 42 V 0.174059 -0.205551 43 V 0.176350 -0.223970 44 V 0.182995 -0.226126 45 V 0.190647 -0.240620 46 V 0.195710 -0.245616 47 V 0.199529 -0.257201 48 V 0.204695 -0.250301 49 V 0.207680 -0.124615 50 V 0.209734 -0.209495 51 V 0.213650 -0.151601 52 V 0.215526 -0.228917 53 V 0.218251 -0.228649 54 V 0.221877 -0.191959 55 V 0.229597 -0.122929 56 V 0.233615 -0.106229 57 V 0.265485 -0.030362 Total kinetic energy from orbitals=-3.436857050994D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C8H8O2S1|HNT14|08-Mar-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-3.2274836375,0.3276799589,-0.130 1934853|C,-2.1560728621,1.2068956588,0.0378179374|C,-0.8574261982,0.71 11980826,0.2110156666|C,-0.6279070246,-0.678536668,0.215668095|C,-1.71 02056634,-1.5551214746,0.0275966956|C,-3.0014590809,-1.0533695278,-0.1 415201932|H,0.7178207933,1.6762242044,1.3713707187|H,-4.2362673349,0.7 160009573,-0.2576987281|H,-2.3314267091,2.2821710295,0.0320033922|H,-1 .5438710936,-2.6306832736,0.0216595333|H,-3.8360364817,-1.7392266761,- 0.2813999029|H,0.8332510179,-2.2700272817,0.132769472|O,1.3351858386,1 .2430642919,-0.5731251704|S,2.0615359798,-0.2593560897,-0.3867370998|O ,3.1110501805,-0.1735652836,0.6317595366|C,0.3100722138,1.6473906123,0 .3425849402|C,0.7334845285,-1.2170747116,0.4558063939|H,0.0820908385,2 .6820441244,0.0156908886|H,0.9468806951,-1.2342209335,1.5479533095||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=6.671e-009|RMSF=8. 752e-006|Dipole=-1.5401042,-0.4386741,-0.3392957|PG=C01 [X(C8H8O2S1)]| |@ If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 16:41:25 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_exodielsalderPRODUCTPM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.2274836375,0.3276799589,-0.1301934853 C,0,-2.1560728621,1.2068956588,0.0378179374 C,0,-0.8574261982,0.7111980826,0.2110156666 C,0,-0.6279070246,-0.678536668,0.215668095 C,0,-1.7102056634,-1.5551214746,0.0275966956 C,0,-3.0014590809,-1.0533695278,-0.1415201932 H,0,0.7178207933,1.6762242044,1.3713707187 H,0,-4.2362673349,0.7160009573,-0.2576987281 H,0,-2.3314267091,2.2821710295,0.0320033922 H,0,-1.5438710936,-2.6306832736,0.0216595333 H,0,-3.8360364817,-1.7392266761,-0.2813999029 H,0,0.8332510179,-2.2700272817,0.132769472 O,0,1.3351858386,1.2430642919,-0.5731251704 S,0,2.0615359798,-0.2593560897,-0.3867370998 O,0,3.1110501805,-0.1735652836,0.6317595366 C,0,0.3100722138,1.6473906123,0.3425849402 C,0,0.7334845285,-1.2170747116,0.4558063939 H,0,0.0820908385,2.6820441244,0.0156908886 H,0,0.9468806951,-1.2342209335,1.5479533095 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4008 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0895 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,16) 1.5023 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4054 calculate D2E/DX2 analytically ! ! R9 R(4,17) 1.4836 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3956 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,11) 1.0893 calculate D2E/DX2 analytically ! ! R13 R(7,16) 1.107 calculate D2E/DX2 analytically ! ! R14 R(12,17) 1.1059 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.6792 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.4328 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.465 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.8414 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.1088 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1129 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9005 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0448 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0538 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2311 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.8266 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9422 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0405 calculate D2E/DX2 analytically ! ! A8 A(2,3,16) 120.7165 calculate D2E/DX2 analytically ! ! A9 A(4,3,16) 119.2046 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.3052 calculate D2E/DX2 analytically ! ! A11 A(3,4,17) 120.5438 calculate D2E/DX2 analytically ! ! A12 A(5,4,17) 120.1269 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2978 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 119.962 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 119.7382 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2149 calculate D2E/DX2 analytically ! ! A17 A(1,6,11) 119.9115 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 119.8736 calculate D2E/DX2 analytically ! ! A19 A(14,13,16) 119.409 calculate D2E/DX2 analytically ! ! A20 A(13,14,15) 109.5521 calculate D2E/DX2 analytically ! ! A21 A(13,14,17) 101.781 calculate D2E/DX2 analytically ! ! A22 A(15,14,17) 103.24 calculate D2E/DX2 analytically ! ! A23 A(3,16,7) 112.5738 calculate D2E/DX2 analytically ! ! A24 A(3,16,13) 108.917 calculate D2E/DX2 analytically ! ! A25 A(3,16,18) 113.3231 calculate D2E/DX2 analytically ! ! A26 A(7,16,13) 109.7409 calculate D2E/DX2 analytically ! ! A27 A(7,16,18) 108.9913 calculate D2E/DX2 analytically ! ! A28 A(13,16,18) 102.8278 calculate D2E/DX2 analytically ! ! A29 A(4,17,12) 112.4028 calculate D2E/DX2 analytically ! ! A30 A(4,17,14) 113.5125 calculate D2E/DX2 analytically ! ! A31 A(4,17,19) 109.9 calculate D2E/DX2 analytically ! ! A32 A(12,17,14) 107.2465 calculate D2E/DX2 analytically ! ! A33 A(12,17,19) 104.7547 calculate D2E/DX2 analytically ! ! A34 A(14,17,19) 108.5863 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.7586 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.116 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.5803 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.5451 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6237 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,11) -179.4602 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7152 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,11) 0.2009 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0263 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,16) 177.7557 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.848 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,16) -2.1186 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8339 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,17) -177.3821 calculate D2E/DX2 analytically ! ! D15 D(16,3,4,5) -176.9298 calculate D2E/DX2 analytically ! ! D16 D(16,3,4,17) 4.8542 calculate D2E/DX2 analytically ! ! D17 D(2,3,16,7) 108.4387 calculate D2E/DX2 analytically ! ! D18 D(2,3,16,13) -129.6133 calculate D2E/DX2 analytically ! ! D19 D(2,3,16,18) -15.8263 calculate D2E/DX2 analytically ! ! D20 D(4,3,16,7) -73.8131 calculate D2E/DX2 analytically ! ! D21 D(4,3,16,13) 48.1348 calculate D2E/DX2 analytically ! ! D22 D(4,3,16,18) 161.9219 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.9705 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,10) 179.533 calculate D2E/DX2 analytically ! ! D25 D(17,4,5,6) 177.2531 calculate D2E/DX2 analytically ! ! D26 D(17,4,5,10) -2.2433 calculate D2E/DX2 analytically ! ! D27 D(3,4,17,12) -162.5137 calculate D2E/DX2 analytically ! ! D28 D(3,4,17,14) -40.571 calculate D2E/DX2 analytically ! ! D29 D(3,4,17,19) 81.2426 calculate D2E/DX2 analytically ! ! D30 D(5,4,17,12) 19.2849 calculate D2E/DX2 analytically ! ! D31 D(5,4,17,14) 141.2276 calculate D2E/DX2 analytically ! ! D32 D(5,4,17,19) -96.9588 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.2461 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,11) -179.6701 calculate D2E/DX2 analytically ! ! D35 D(10,5,6,1) 179.7437 calculate D2E/DX2 analytically ! ! D36 D(10,5,6,11) -0.1725 calculate D2E/DX2 analytically ! ! D37 D(16,13,14,15) -82.1143 calculate D2E/DX2 analytically ! ! D38 D(16,13,14,17) 26.6905 calculate D2E/DX2 analytically ! ! D39 D(14,13,16,3) -63.2522 calculate D2E/DX2 analytically ! ! D40 D(14,13,16,7) 60.3973 calculate D2E/DX2 analytically ! ! D41 D(14,13,16,18) 176.2657 calculate D2E/DX2 analytically ! ! D42 D(13,14,17,4) 23.8284 calculate D2E/DX2 analytically ! ! D43 D(13,14,17,12) 148.5964 calculate D2E/DX2 analytically ! ! D44 D(13,14,17,19) -98.7141 calculate D2E/DX2 analytically ! ! D45 D(15,14,17,4) 137.4236 calculate D2E/DX2 analytically ! ! D46 D(15,14,17,12) -97.8084 calculate D2E/DX2 analytically ! ! D47 D(15,14,17,19) 14.8811 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 -3.227484 0.327680 -0.130193 2 6 0 -2.156073 1.206896 0.037818 3 6 0 -0.857426 0.711198 0.211016 4 6 0 -0.627907 -0.678537 0.215668 5 6 0 -1.710206 -1.555121 0.027597 6 6 0 -3.001459 -1.053370 -0.141520 7 1 0 0.717821 1.676224 1.371371 8 1 0 -4.236267 0.716001 -0.257699 9 1 0 -2.331427 2.282171 0.032003 10 1 0 -1.543871 -2.630683 0.021660 11 1 0 -3.836036 -1.739227 -0.281400 12 1 0 0.833251 -2.270027 0.132769 13 8 0 1.335186 1.243064 -0.573125 14 16 0 2.061536 -0.259356 -0.386737 15 8 0 3.111050 -0.173565 0.631760 16 6 0 0.310072 1.647391 0.342585 17 6 0 0.733485 -1.217075 0.455806 18 1 0 0.082091 2.682044 0.015691 19 1 0 0.946881 -1.234221 1.547953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396126 0.000000 3 C 2.425012 1.400784 0.000000 4 C 2.808895 2.433470 1.408568 0.000000 5 C 2.423215 2.797792 2.428390 1.405397 0.000000 6 C 1.399469 2.419843 2.799082 2.429369 1.395597 7 H 4.431557 3.202795 2.181537 2.948140 4.259417 8 H 1.088437 2.157665 3.411200 3.897316 3.408868 9 H 2.156215 1.089495 2.161638 3.420746 3.887255 10 H 3.407275 3.886137 3.416904 2.165065 1.088364 11 H 2.159931 3.406437 3.888338 3.415294 2.156045 12 H 4.827712 4.586291 3.428151 2.162105 2.644111 13 O 4.674620 3.544495 2.388578 2.858055 4.179129 14 S 5.327678 4.485350 3.133628 2.787778 4.009578 15 O 6.403814 5.477319 4.087620 3.795778 5.051556 16 C 3.805188 2.523646 1.502271 2.511145 3.799582 17 C 4.291728 3.794719 2.511803 1.483603 2.503849 18 H 4.064185 2.680658 2.192049 3.440580 4.600657 19 H 4.762460 4.227041 2.971124 2.136288 3.078079 6 7 8 9 10 6 C 0.000000 7 H 4.855158 0.000000 8 H 2.160769 5.302724 0.000000 9 H 3.406594 3.385113 2.482989 0.000000 10 H 2.153859 5.048408 4.304339 4.975589 0.000000 11 H 1.089259 5.927442 2.487748 4.305080 2.478016 12 H 4.032430 4.137675 5.896511 5.545074 2.406892 13 O 4.926092 2.085625 5.605210 3.858753 4.862989 14 S 5.130741 2.939895 6.374190 5.092428 4.334621 15 O 6.223728 3.113887 7.454230 6.000909 5.298862 16 C 4.300547 1.107019 4.679426 2.734396 4.673544 17 C 3.785948 3.034746 5.379991 4.670975 2.715349 18 H 4.846268 1.803800 4.752713 2.446473 5.555975 19 H 4.298420 2.924780 5.824841 5.040875 3.237827 11 12 13 14 15 11 H 0.000000 12 H 4.717577 0.000000 13 O 5.976680 3.618292 0.000000 14 S 6.081322 2.412751 1.679164 0.000000 15 O 7.179636 3.135684 2.571436 1.464983 0.000000 16 C 5.389689 3.957765 1.432781 2.689836 3.353354 17 C 4.657965 1.105900 2.733684 1.841419 2.602439 18 H 5.915033 5.010086 1.996901 3.568191 4.208164 19 H 5.145664 1.757428 3.284311 2.436359 2.578378 16 17 18 19 16 C 0.000000 17 C 2.897802 0.000000 18 H 1.108757 3.977580 0.000000 19 H 3.187809 1.112932 4.293346 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 -3.168611 0.455790 -0.086912 2 6 0 -2.060204 1.284342 0.097762 3 6 0 -0.779400 0.731273 0.223672 4 6 0 -0.605322 -0.665209 0.163689 5 6 0 -1.724864 -1.489828 -0.040693 6 6 0 -2.997967 -0.931182 -0.162411 7 1 0 0.853676 1.582201 1.393324 8 1 0 -4.163277 0.888362 -0.177551 9 1 0 -2.192703 2.364849 0.141917 10 1 0 -1.601598 -2.569752 -0.096420 11 1 0 -3.861564 -1.577177 -0.315303 12 1 0 0.789611 -2.307245 -0.016804 13 8 0 1.418141 1.211265 -0.579901 14 16 0 2.087369 -0.325065 -0.473042 15 8 0 3.157666 -0.325124 0.527278 16 6 0 0.426613 1.614562 0.372511 17 6 0 0.737669 -1.266434 0.353372 18 1 0 0.234128 2.670691 0.095232 19 1 0 0.969879 -1.339908 1.439326 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255106 0.6885917 0.5673344 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.987806796989 0.861318948188 -0.164238967991 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 -3.893220653583 2.427054891859 0.184744184118 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 -1.472852413496 1.381906056784 0.422679398752 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 -1.143892476755 -1.257062614943 0.309327306395 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.259519946331 -2.815366171633 -0.076899363844 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.665335912244 -1.759679698566 -0.306912903768 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.613214357427 2.989926853218 2.633001580574 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -7.867454168995 1.678761178612 -0.335521852960 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -4.143608741440 4.468916122239 0.268183758997 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -3.026581644546 -4.856126659612 -0.182208013899 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -7.297299141488 -2.980432360981 -0.595836243165 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 30 - 30 1.492148009624 -4.360061379058 -0.031754438316 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 O13 Shell 13 SP 6 bf 31 - 34 2.679897551438 2.288958238668 -1.095853459675 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 S14 Shell 14 SPD 6 bf 35 - 43 3.944555482231 -0.614282956694 -0.893920456325 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 44 - 47 5.967123250292 -0.614395228818 0.996410620853 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 C16 Shell 16 SP 6 bf 48 - 51 0.806182359866 3.051079439021 0.703943358552 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 C17 Shell 17 SP 6 bf 52 - 55 1.393993116257 -2.393213514268 0.667775492264 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 0.442438686428 5.046874541549 0.179962006498 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 1.832804853105 -2.532059086302 2.719932187172 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 341.1030164833 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 EXO\hnt14_exodielsalderPRODUCTPM6.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) = -0.789677987191E-01 A.U. after 2 cycles NFock= 1 Conv=0.15D-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=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 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 -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 1 1 C 1S 0.02687 0.30639 -0.20262 -0.33282 0.12036 2 1PX 0.01673 0.11472 -0.04470 -0.04997 -0.05323 3 1PY -0.00481 -0.04468 0.04223 -0.01897 -0.15163 4 1PZ 0.00146 0.01057 -0.00320 -0.00641 -0.01722 5 2 C 1S 0.04610 0.33291 -0.10999 -0.30109 -0.25340 6 1PX 0.02294 0.03504 0.06221 0.06709 -0.15213 7 1PY -0.01834 -0.11933 0.06336 0.03182 -0.03079 8 1PZ 0.00045 -0.00343 0.00728 0.01175 -0.02354 9 3 C 1S 0.13614 0.38616 0.06610 -0.01073 -0.39829 10 1PX 0.04638 -0.06548 0.14802 0.11089 -0.00912 11 1PY -0.02673 -0.06333 0.06624 -0.16875 -0.10191 12 1PZ -0.00316 -0.01562 0.00183 0.01146 -0.01945 13 4 C 1S 0.15802 0.36638 -0.05445 0.40559 -0.04528 14 1PX 0.04853 -0.09682 0.08981 0.10180 -0.07738 15 1PY 0.02178 0.06030 0.05207 -0.11167 -0.16548 16 1PZ 0.00246 -0.00854 0.00771 0.01290 -0.02785 17 5 C 1S 0.05811 0.32380 -0.18362 0.18947 0.29214 18 1PX 0.02542 -0.00043 0.03879 0.16876 -0.10617 19 1PY 0.02357 0.12510 -0.04904 -0.00470 0.00591 20 1PZ 0.00426 0.00907 -0.00015 0.02323 -0.01416 21 6 C 1S 0.02882 0.30696 -0.21956 -0.15098 0.36053 22 1PX 0.01699 0.09889 -0.04656 0.06042 0.04430 23 1PY 0.00712 0.06950 -0.03946 -0.11449 -0.02415 24 1PZ 0.00255 0.01734 -0.00894 0.00023 0.00383 25 7 H 1S 0.07074 0.06272 0.13007 -0.02908 -0.11221 26 8 H 1S 0.00539 0.08615 -0.06563 -0.13327 0.04946 27 9 H 1S 0.01369 0.09940 -0.02195 -0.12625 -0.12386 28 10 H 1S 0.01996 0.09407 -0.05956 0.10091 0.12471 29 11 H 1S 0.00604 0.08676 -0.07203 -0.05849 0.15378 30 12 H 1S 0.07888 0.03200 -0.02007 0.19529 0.00351 31 13 O 1S 0.32452 0.07905 0.59707 -0.20640 0.41898 32 1PX -0.00070 -0.07350 -0.13742 0.01271 0.07839 33 1PY -0.12125 0.02229 -0.00705 -0.02891 -0.08756 34 1PZ 0.09595 0.03306 0.14164 -0.03830 -0.01340 35 14 S 1S 0.57416 -0.15250 -0.08846 0.02184 0.06609 36 1PX 0.05118 -0.11357 -0.18567 -0.14058 -0.07117 37 1PY 0.06733 0.00452 0.12772 -0.09946 0.12193 38 1PZ 0.23574 -0.07904 -0.09888 -0.00696 -0.05454 39 1D 0 -0.00365 -0.00591 -0.01743 -0.00588 -0.01520 40 1D+1 0.04776 -0.02847 -0.03678 -0.02840 -0.00842 41 1D-1 -0.00690 0.00252 0.00420 -0.00692 -0.00313 42 1D+2 0.02412 -0.01125 -0.02690 -0.00096 -0.02387 43 1D-2 -0.00737 0.00014 -0.01541 0.01637 -0.01551 44 15 O 1S 0.47022 -0.24422 -0.33622 -0.18700 -0.13306 45 1PX -0.21760 0.08185 0.08829 0.02089 0.01675 46 1PY 0.00873 0.00107 0.02105 -0.02018 0.02143 47 1PZ -0.16647 0.07857 0.09285 0.04593 0.01481 48 16 C 1S 0.16115 0.18107 0.35702 -0.09944 -0.26646 49 1PX 0.04582 -0.04946 0.10908 -0.02859 0.18794 50 1PY -0.07158 -0.04999 -0.06430 -0.03239 0.00293 51 1PZ -0.03868 -0.02531 -0.10943 0.04078 -0.06858 52 17 C 1S 0.23192 0.08726 -0.01224 0.44145 -0.02785 53 1PX 0.04991 -0.09982 -0.01381 -0.11243 0.00170 54 1PY 0.07261 0.02397 0.02893 0.01407 -0.02587 55 1PZ -0.02522 -0.00377 -0.00257 -0.01310 -0.01614 56 18 H 1S 0.04343 0.06846 0.13035 -0.06315 -0.12685 57 19 H 1S 0.09760 0.02876 -0.01008 0.17638 -0.02083 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 1 1 C 1S -0.28157 0.24812 -0.14404 -0.21355 0.20145 2 1PX -0.03765 -0.12613 -0.02549 0.12817 -0.07094 3 1PY -0.14867 -0.12475 -0.20586 0.14110 0.16126 4 1PZ -0.01416 -0.02348 -0.01596 0.02449 0.00485 5 2 C 1S -0.28703 -0.14616 -0.15195 0.30060 -0.08856 6 1PX 0.13717 -0.12515 0.20322 0.07312 -0.25778 7 1PY 0.02349 0.02716 -0.04598 0.17446 -0.01066 8 1PZ 0.01765 -0.01254 0.02571 0.01944 -0.02302 9 3 C 1S 0.05679 -0.17343 0.25410 -0.09598 -0.17862 10 1PX 0.13363 0.18471 0.06768 -0.15519 0.13892 11 1PY 0.02205 0.13585 -0.00429 0.31348 -0.07398 12 1PZ 0.01783 0.03739 0.02035 -0.00035 0.03975 13 4 C 1S 0.03803 -0.19599 -0.10110 -0.27454 0.12797 14 1PX -0.16202 0.19738 0.00123 -0.07479 -0.12841 15 1PY -0.00850 -0.07618 0.25827 -0.21599 -0.11418 16 1PZ -0.01760 0.03067 -0.00463 -0.03356 -0.04564 17 5 C 1S 0.32380 -0.12603 -0.09551 0.30201 0.15642 18 1PX -0.07453 -0.14318 -0.21458 -0.09923 0.21975 19 1PY -0.00019 -0.05843 0.04707 -0.17917 0.00725 20 1PZ -0.00821 -0.02001 -0.03031 -0.02775 0.02228 21 6 C 1S 0.17634 0.28053 0.23753 -0.01768 -0.21940 22 1PX 0.10662 -0.14617 -0.04371 0.16227 0.08420 23 1PY -0.16705 0.07093 -0.06228 -0.24047 0.11834 24 1PZ 0.00230 -0.01267 -0.01122 0.00258 0.01728 25 7 H 1S 0.13598 0.17826 0.01075 0.03742 0.21805 26 8 H 1S -0.13970 0.15050 -0.09798 -0.13268 0.17185 27 9 H 1S -0.12456 -0.03937 -0.11005 0.23383 -0.02778 28 10 H 1S 0.14143 -0.02963 -0.08507 0.23684 0.07994 29 11 H 1S 0.08698 0.16958 0.14882 0.00057 -0.18705 30 12 H 1S -0.12407 0.16186 -0.12589 0.10701 -0.16385 31 13 O 1S -0.08163 -0.24104 -0.18901 -0.03718 -0.21664 32 1PX -0.12558 -0.14561 0.12041 0.04654 0.07213 33 1PY 0.17251 0.12111 -0.27938 -0.04139 -0.12831 34 1PZ 0.09065 0.11306 -0.06065 -0.01224 0.11145 35 14 S 1S -0.20951 0.00603 0.35366 0.19690 0.25819 36 1PX 0.19608 -0.07566 -0.12614 -0.06251 0.00119 37 1PY -0.01402 -0.17736 0.06909 -0.03581 0.08578 38 1PZ 0.04182 0.06670 -0.04773 -0.01061 -0.03128 39 1D 0 0.01993 0.00823 -0.01536 -0.00483 -0.00505 40 1D+1 0.03287 -0.02206 -0.01751 -0.01247 0.00231 41 1D-1 0.01441 -0.00148 -0.00643 -0.00708 0.01451 42 1D+2 0.02437 0.01440 -0.01969 -0.01308 -0.00417 43 1D-2 -0.00108 0.02689 -0.01249 0.00624 -0.01045 44 15 O 1S 0.31410 -0.07832 -0.33252 -0.20447 -0.23219 45 1PX 0.00810 -0.01852 -0.07707 -0.05532 -0.09312 46 1PY 0.00212 -0.04313 0.02072 -0.01353 0.04740 47 1PZ -0.02554 0.02753 -0.05329 -0.03203 -0.10493 48 16 C 1S 0.31058 0.33307 -0.01353 0.07127 0.21297 49 1PX 0.00170 0.02234 -0.18105 -0.04604 0.06380 50 1PY 0.03846 0.07001 -0.11174 0.11506 0.06732 51 1PZ 0.00346 0.05456 0.10449 0.03119 0.19303 52 17 C 1S -0.28671 0.31364 -0.14196 0.07445 -0.24169 53 1PX -0.05839 0.08873 0.14999 0.15346 -0.05038 54 1PY -0.01343 -0.04468 0.14047 -0.10894 0.12969 55 1PZ 0.02108 0.02319 -0.06152 -0.02971 -0.11074 56 18 H 1S 0.15129 0.17105 -0.06173 0.10111 0.10232 57 19 H 1S -0.11918 0.16345 -0.08572 0.03904 -0.18524 11 12 13 14 15 O O O O O Eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 1 1 C 1S -0.03646 -0.03903 0.04938 -0.17765 0.03590 2 1PX 0.26429 0.14710 -0.19829 0.03470 -0.24582 3 1PY -0.10021 -0.17436 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44 45 41 1D-1 0.03363 42 1D+2 0.00000 0.06082 43 1D-2 0.00000 0.00000 0.10477 44 15 O 1S 0.00000 0.00000 0.00000 1.88507 45 1PX 0.00000 0.00000 0.00000 0.00000 1.49436 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PY 1.70008 47 1PZ 0.00000 1.62409 48 16 C 1S 0.00000 0.00000 1.09790 49 1PX 0.00000 0.00000 0.00000 0.88610 50 1PY 0.00000 0.00000 0.00000 0.00000 1.04868 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 0.98805 52 17 C 1S 0.00000 1.13563 53 1PX 0.00000 0.00000 1.09588 54 1PY 0.00000 0.00000 0.00000 1.17209 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.20833 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 0.84542 57 19 H 1S 0.00000 0.79084 Gross orbital populations: 1 1 1 C 1S 1.10529 2 1PX 1.05163 3 1PY 0.99162 4 1PZ 1.01818 5 2 C 1S 1.10612 6 1PX 0.96976 7 1PY 1.06337 8 1PZ 0.98584 9 3 C 1S 1.10263 10 1PX 0.97785 11 1PY 0.98107 12 1PZ 1.03889 13 4 C 1S 1.07995 14 1PX 0.91869 15 1PY 0.94566 16 1PZ 0.96000 17 5 C 1S 1.10880 18 1PX 0.98439 19 1PY 1.07204 20 1PZ 1.04234 21 6 C 1S 1.10525 22 1PX 1.02440 23 1PY 1.00303 24 1PZ 0.97848 25 7 H 1S 0.86160 26 8 H 1S 0.84914 27 9 H 1S 0.85109 28 10 H 1S 0.84641 29 11 H 1S 0.85412 30 12 H 1S 0.81136 31 13 O 1S 1.86898 32 1PX 1.59200 33 1PY 1.50870 34 1PZ 1.58911 35 14 S 1S 1.83800 36 1PX 0.77483 37 1PY 0.76270 38 1PZ 1.04891 39 1D 0 0.08567 40 1D+1 0.07034 41 1D-1 0.03363 42 1D+2 0.06082 43 1D-2 0.10477 44 15 O 1S 1.88507 45 1PX 1.49436 46 1PY 1.70008 47 1PZ 1.62409 48 16 C 1S 1.09790 49 1PX 0.88610 50 1PY 1.04868 51 1PZ 0.98805 52 17 C 1S 1.13563 53 1PX 1.09588 54 1PY 1.17209 55 1PZ 1.20833 56 18 H 1S 0.84542 57 19 H 1S 0.79084 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166730 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125093 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100438 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.904300 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207576 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111162 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861600 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849140 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851093 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846410 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854125 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.811360 13 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 O 6.558790 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.779660 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.703597 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.020730 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.611935 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845418 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 O 0.000000 14 S 0.000000 15 O 0.000000 16 C 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.790842 Mulliken charges: 1 1 C -0.166730 2 C -0.125093 3 C -0.100438 4 C 0.095700 5 C -0.207576 6 C -0.111162 7 H 0.138400 8 H 0.150860 9 H 0.148907 10 H 0.153590 11 H 0.145875 12 H 0.188640 13 O -0.558790 14 S 1.220340 15 O -0.703597 16 C -0.020730 17 C -0.611935 18 H 0.154582 19 H 0.209158 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015870 2 C 0.023814 3 C -0.100438 4 C 0.095700 5 C -0.053986 6 C 0.034713 13 O -0.558790 14 S 1.220340 15 O -0.703597 16 C 0.272252 17 C -0.214137 APT charges: 1 1 C -0.263744 2 C -0.105660 3 C -0.146029 4 C 0.210340 5 C -0.271628 6 C -0.104364 7 H 0.108385 8 H 0.194149 9 H 0.173439 10 H 0.180918 11 H 0.181975 12 H 0.214073 13 O -0.760381 14 S 1.587655 15 O -0.817162 16 C 0.101601 17 C -0.820992 18 H 0.129596 19 H 0.207808 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.069595 2 C 0.067779 3 C -0.146029 4 C 0.210340 5 C -0.090710 6 C 0.077611 13 O -0.760381 14 S 1.587655 15 O -0.817162 16 C 0.339582 17 C -0.399112 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030164833D+02 E-N=-6.104234455402D+02 KE=-3.436857050952D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160755 -0.937710 2 O -1.111262 -1.081551 3 O -1.070995 -0.934241 4 O -1.003812 -0.991752 5 O -0.982880 -0.937124 6 O -0.916734 -0.877250 7 O -0.870013 -0.845271 8 O -0.806933 -0.725398 9 O -0.787873 -0.763321 10 O -0.716408 -0.688459 11 O -0.653323 -0.584976 12 O -0.620935 -0.557327 13 O -0.609321 -0.553358 14 O -0.586249 -0.580624 15 O -0.563399 -0.506703 16 O -0.544223 -0.498989 17 O -0.535612 -0.487254 18 O -0.528068 -0.496000 19 O -0.518420 -0.443266 20 O -0.494422 -0.437675 21 O -0.475209 -0.434420 22 O -0.468360 -0.425728 23 O -0.454668 -0.354935 24 O -0.449176 -0.417584 25 O -0.406904 -0.288817 26 O -0.399293 -0.284456 27 O -0.365655 -0.389262 28 O -0.358153 -0.384330 29 O -0.326922 -0.276505 30 V -0.004161 -0.254681 31 V -0.001278 -0.276128 32 V 0.010792 -0.144376 33 V 0.030063 -0.154862 34 V 0.044745 -0.118411 35 V 0.083890 -0.235321 36 V 0.111884 -0.148614 37 V 0.123873 -0.198448 38 V 0.133839 -0.196893 39 V 0.157423 -0.230072 40 V 0.164693 -0.216540 41 V 0.169261 -0.171505 42 V 0.174059 -0.205551 43 V 0.176350 -0.223970 44 V 0.182995 -0.226126 45 V 0.190647 -0.240620 46 V 0.195710 -0.245616 47 V 0.199529 -0.257201 48 V 0.204695 -0.250301 49 V 0.207680 -0.124615 50 V 0.209734 -0.209495 51 V 0.213650 -0.151601 52 V 0.215526 -0.228917 53 V 0.218251 -0.228649 54 V 0.221877 -0.191959 55 V 0.229597 -0.122929 56 V 0.233615 -0.106229 57 V 0.265485 -0.030362 Total kinetic energy from orbitals=-3.436857050952D+01 Exact polarizability: 142.008 -3.483 102.852 8.206 -0.303 38.575 Approx polarizability: 106.383 -5.825 95.491 10.287 -0.279 30.855 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 --- -2.2963 -1.2594 -0.9235 0.0709 0.3035 0.7660 Low frequencies --- 46.1230 115.6795 147.1054 Diagonal vibrational polarizability: 36.8175143 35.3994788 54.1962234 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 -- 46.1229 115.6795 147.1054 Red. masses -- 5.4260 4.9211 3.6136 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5077 3.4666 5.3434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.19 0.04 0.03 0.03 0.07 0.06 -0.17 2 6 0.01 0.00 0.10 0.02 0.01 0.20 0.09 0.01 -0.10 3 6 0.02 -0.02 -0.06 0.02 0.00 0.14 0.04 -0.05 0.08 4 6 0.00 -0.02 -0.13 0.02 0.00 0.06 0.00 -0.06 0.09 5 6 -0.03 0.01 -0.05 0.04 0.02 -0.16 -0.04 -0.02 0.16 6 6 -0.04 0.02 0.11 0.06 0.05 -0.21 0.00 0.04 0.03 7 1 0.05 0.05 -0.15 0.23 -0.03 -0.08 0.17 -0.32 0.11 8 1 -0.02 0.04 0.32 0.04 0.04 0.06 0.11 0.11 -0.36 9 1 0.03 0.00 0.16 0.02 0.00 0.36 0.15 0.02 -0.19 10 1 -0.05 0.01 -0.12 0.05 0.03 -0.31 -0.10 -0.03 0.28 11 1 -0.06 0.04 0.17 0.08 0.07 -0.42 -0.03 0.07 0.05 12 1 -0.05 -0.01 -0.49 0.02 -0.05 0.36 -0.03 -0.03 -0.27 13 8 0.01 -0.05 -0.15 -0.13 -0.12 -0.19 -0.08 -0.01 -0.04 14 16 0.09 0.01 0.04 -0.04 -0.08 0.01 -0.02 0.02 -0.05 15 8 -0.14 0.12 0.29 -0.03 0.20 0.00 -0.09 0.17 0.02 16 6 0.02 -0.01 -0.14 0.06 -0.03 -0.01 0.07 -0.10 0.16 17 6 -0.01 -0.09 -0.25 0.01 0.01 0.18 0.01 -0.09 -0.09 18 1 0.01 -0.02 -0.20 0.06 -0.03 0.00 0.09 -0.04 0.39 19 1 -0.06 -0.34 -0.25 0.00 0.20 0.19 0.10 -0.26 -0.12 4 5 6 A A A Frequencies -- 236.6985 270.8252 296.5537 Red. masses -- 3.8987 4.8858 5.1592 Frc consts -- 0.1287 0.2111 0.2673 IR Inten -- 13.4623 3.1981 19.9452 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.11 -0.09 0.06 -0.09 0.08 0.02 0.03 2 6 -0.01 -0.01 0.13 -0.08 0.00 0.10 0.11 -0.05 0.05 3 6 0.02 0.04 0.14 -0.08 -0.03 0.06 0.11 -0.08 -0.03 4 6 0.04 0.05 0.15 -0.05 -0.03 0.05 0.02 -0.09 0.02 5 6 0.07 0.00 0.13 -0.12 0.03 0.10 -0.02 -0.04 0.01 6 6 0.08 -0.03 -0.12 -0.09 0.06 -0.08 0.01 0.02 -0.05 7 1 0.05 0.37 -0.12 -0.13 0.21 -0.06 -0.17 0.49 -0.05 8 1 0.05 -0.06 -0.29 -0.06 0.09 -0.22 0.10 0.07 0.06 9 1 -0.07 -0.03 0.23 -0.05 0.00 0.21 0.15 -0.04 0.10 10 1 0.10 0.00 0.24 -0.17 0.02 0.20 -0.07 -0.05 0.03 11 1 0.13 -0.05 -0.31 -0.08 0.07 -0.20 -0.01 0.07 -0.13 12 1 -0.05 0.04 -0.27 -0.07 0.04 -0.41 -0.04 -0.14 -0.10 13 8 -0.04 0.02 -0.07 -0.04 -0.10 0.04 0.21 0.13 0.16 14 16 -0.02 0.05 -0.03 0.12 -0.01 0.08 -0.15 -0.06 0.01 15 8 -0.11 -0.21 0.07 0.29 0.10 -0.12 -0.07 0.19 -0.08 16 6 -0.02 0.13 -0.09 -0.09 0.00 -0.07 -0.03 0.12 -0.13 17 6 0.02 -0.02 -0.08 -0.01 -0.06 -0.10 -0.03 -0.17 0.01 18 1 -0.11 0.06 -0.31 -0.12 -0.06 -0.29 -0.19 0.02 -0.46 19 1 0.14 -0.24 -0.12 -0.04 -0.37 -0.13 -0.03 -0.29 0.00 7 8 9 A A A Frequencies -- 341.1178 351.3912 431.1368 Red. masses -- 3.8775 4.5252 3.4632 Frc consts -- 0.2658 0.3292 0.3793 IR Inten -- 7.5945 13.1070 39.4211 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.01 0.07 0.07 0.07 -0.04 0.07 -0.03 2 6 -0.07 0.05 -0.10 0.14 0.00 -0.15 -0.01 0.01 -0.05 3 6 -0.03 0.16 0.05 0.06 -0.11 0.06 -0.05 -0.07 0.14 4 6 0.06 0.18 0.01 0.04 -0.11 0.04 0.04 -0.05 0.07 5 6 0.16 0.08 -0.07 0.00 -0.02 -0.15 0.00 0.03 -0.08 6 6 0.10 -0.06 0.07 0.01 0.07 0.08 -0.01 0.06 0.07 7 1 0.01 0.12 0.07 0.01 0.23 -0.06 -0.18 0.41 0.01 8 1 -0.04 -0.17 0.02 0.08 0.12 0.16 -0.02 0.07 -0.12 9 1 -0.16 0.05 -0.26 0.26 0.03 -0.40 0.08 0.03 -0.21 10 1 0.29 0.10 -0.20 -0.05 -0.01 -0.42 -0.03 0.04 -0.30 11 1 0.15 -0.15 0.19 -0.04 0.11 0.19 -0.02 0.05 0.17 12 1 -0.23 0.00 -0.38 0.11 -0.05 -0.15 0.09 -0.06 0.27 13 8 -0.08 -0.11 0.07 -0.19 0.00 -0.09 -0.02 -0.10 0.15 14 16 -0.05 -0.11 0.03 -0.06 0.11 0.11 0.09 -0.03 -0.13 15 8 0.02 0.07 -0.05 0.08 -0.11 -0.05 -0.08 0.03 0.06 16 6 0.01 0.11 0.07 -0.08 0.06 -0.02 -0.13 0.03 -0.01 17 6 -0.03 -0.08 -0.09 0.03 -0.12 0.05 0.10 0.02 0.00 18 1 0.13 0.10 -0.01 -0.23 0.01 -0.12 -0.20 -0.08 -0.41 19 1 -0.06 -0.42 -0.12 0.03 -0.30 0.03 0.23 0.31 0.00 10 11 12 A A A Frequencies -- 445.6495 468.6269 558.3031 Red. masses -- 3.0386 3.5955 4.0350 Frc consts -- 0.3556 0.4652 0.7410 IR Inten -- 9.9210 0.2457 5.8651 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.16 0.01 -0.07 -0.14 -0.19 0.07 -0.11 2 6 -0.03 -0.03 -0.15 0.01 -0.08 0.04 -0.13 -0.05 0.07 3 6 -0.02 0.02 0.06 0.05 0.03 0.22 -0.08 -0.04 -0.07 4 6 -0.06 0.01 0.26 -0.10 0.02 0.02 0.15 -0.01 0.09 5 6 -0.04 0.03 -0.02 -0.08 -0.01 -0.14 0.09 0.15 -0.06 6 6 -0.05 -0.02 -0.13 -0.14 -0.10 0.14 0.03 0.09 0.10 7 1 0.08 -0.11 -0.03 0.27 0.15 -0.07 -0.05 -0.36 -0.05 8 1 -0.11 -0.05 0.42 0.08 0.02 -0.45 -0.18 0.02 -0.30 9 1 -0.01 -0.01 -0.49 -0.05 -0.08 -0.04 -0.08 -0.04 0.24 10 1 0.01 0.04 -0.21 0.03 0.02 -0.43 0.04 0.15 -0.26 11 1 0.00 -0.02 -0.42 -0.19 -0.10 0.43 0.11 -0.07 0.28 12 1 -0.11 0.07 -0.21 -0.07 0.07 -0.02 0.07 -0.09 -0.07 13 8 0.10 0.04 -0.03 0.11 0.07 -0.08 0.08 0.13 -0.07 14 16 0.04 0.01 -0.03 0.01 0.00 0.02 -0.02 -0.01 0.01 15 8 0.00 0.01 0.01 0.03 0.01 -0.01 -0.02 -0.02 0.00 16 6 0.06 -0.04 -0.02 0.13 0.03 -0.01 -0.03 -0.11 -0.06 17 6 -0.02 0.00 0.01 -0.09 0.06 -0.01 0.12 -0.15 0.10 18 1 0.07 -0.02 0.05 0.03 0.00 -0.08 -0.02 -0.04 0.22 19 1 0.17 -0.21 -0.05 -0.11 0.06 0.00 0.20 -0.34 0.05 13 14 15 A A A Frequencies -- 578.4809 643.4440 692.2064 Red. masses -- 5.4966 7.7069 4.5216 Frc consts -- 1.0837 1.8800 1.2765 IR Inten -- 5.6321 72.2076 23.6747 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.06 -0.01 0.00 0.03 0.05 -0.14 0.04 0.05 2 6 -0.05 0.28 0.05 0.00 0.03 -0.05 -0.05 -0.04 -0.06 3 6 -0.18 -0.03 0.01 -0.05 -0.04 0.16 -0.06 -0.06 0.28 4 6 -0.14 -0.02 0.13 0.00 -0.02 -0.10 0.08 -0.01 -0.21 5 6 0.08 -0.25 -0.06 0.00 -0.06 0.05 0.06 0.02 0.08 6 6 0.22 0.02 0.08 0.05 0.03 -0.03 0.09 0.08 -0.03 7 1 -0.15 -0.26 -0.07 0.00 0.09 0.00 0.21 0.08 -0.10 8 1 0.09 -0.15 -0.20 -0.01 -0.01 0.08 -0.16 -0.02 0.03 9 1 -0.01 0.27 0.00 0.06 0.05 -0.32 0.07 0.00 -0.50 10 1 0.11 -0.22 -0.33 -0.05 -0.07 0.15 -0.03 0.00 0.30 11 1 0.11 0.15 0.10 0.04 0.07 -0.17 0.16 -0.01 -0.18 12 1 -0.11 0.16 -0.24 -0.03 -0.09 0.17 0.25 0.04 0.05 13 8 0.09 0.02 -0.01 -0.13 0.44 -0.12 0.12 -0.06 -0.03 14 16 -0.02 0.00 0.02 0.09 -0.25 0.01 -0.10 0.03 0.07 15 8 0.01 0.01 -0.01 0.07 -0.02 0.05 -0.01 0.00 -0.03 16 6 -0.09 -0.19 -0.11 -0.13 0.11 0.06 0.06 -0.14 -0.04 17 6 -0.09 0.11 -0.04 0.02 0.01 -0.08 0.08 0.10 -0.11 18 1 -0.09 -0.17 -0.03 -0.46 0.12 0.31 -0.07 -0.20 -0.21 19 1 -0.04 -0.10 -0.06 -0.12 0.20 -0.01 -0.14 0.22 -0.03 16 17 18 A A A Frequencies -- 742.8813 798.4019 831.0015 Red. masses -- 4.8007 1.2224 5.2345 Frc consts -- 1.5610 0.4591 2.1298 IR Inten -- 26.7450 50.0078 8.1640 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.01 -0.01 0.06 0.27 -0.12 0.04 2 6 -0.08 0.12 -0.03 0.00 0.00 0.05 0.06 0.15 0.03 3 6 -0.07 0.06 0.14 0.00 0.01 -0.04 -0.07 -0.02 0.08 4 6 -0.01 0.03 -0.14 0.01 0.00 -0.02 0.10 0.08 -0.06 5 6 0.01 -0.04 0.01 0.00 0.01 0.05 -0.05 0.27 -0.01 6 6 0.05 -0.02 -0.03 -0.02 -0.01 0.06 -0.22 -0.17 -0.06 7 1 0.13 0.08 -0.04 -0.05 -0.10 0.01 -0.20 -0.20 -0.05 8 1 -0.07 -0.15 0.11 0.08 0.04 -0.55 0.31 0.02 0.02 9 1 -0.14 0.11 -0.14 0.03 0.02 -0.34 -0.02 0.14 -0.22 10 1 -0.01 -0.06 0.35 0.06 0.04 -0.40 0.12 0.25 0.28 11 1 0.02 -0.01 0.08 0.06 0.03 -0.54 -0.23 -0.13 0.05 12 1 -0.20 -0.39 0.39 0.01 -0.11 0.18 0.07 0.05 -0.12 13 8 0.06 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 14 16 0.09 0.10 -0.06 0.00 0.01 0.01 -0.01 -0.01 0.00 15 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 16 6 0.02 0.00 0.01 -0.01 0.01 -0.02 -0.14 -0.19 -0.09 17 6 -0.20 -0.37 0.16 -0.01 -0.05 -0.03 0.11 0.00 0.05 18 1 0.02 -0.02 -0.08 0.07 0.05 0.08 -0.21 -0.18 -0.04 19 1 -0.25 -0.05 0.16 -0.04 0.15 0.00 0.09 -0.19 0.03 19 20 21 A A A Frequencies -- 862.7708 881.2999 902.3464 Red. masses -- 1.7942 2.9482 1.4702 Frc consts -- 0.7869 1.3491 0.7053 IR Inten -- 82.8161 5.0139 11.7192 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.05 -0.02 -0.01 0.03 0.01 0.00 -0.04 2 6 -0.02 0.07 -0.03 -0.08 0.16 0.04 -0.02 0.05 -0.10 3 6 -0.02 0.03 0.01 -0.06 0.07 0.00 -0.02 0.00 0.02 4 6 0.00 -0.03 0.08 0.01 -0.10 -0.04 0.02 0.00 -0.07 5 6 -0.01 0.01 0.03 -0.06 -0.14 -0.06 -0.03 -0.01 0.09 6 6 -0.03 -0.02 -0.02 -0.09 -0.02 -0.02 -0.03 -0.02 0.06 7 1 0.03 -0.07 -0.03 0.10 0.00 0.01 0.09 0.18 0.00 8 1 -0.03 -0.07 0.35 -0.03 -0.07 -0.20 -0.04 -0.05 0.24 9 1 -0.11 0.04 0.25 -0.18 0.15 -0.27 -0.11 0.01 0.53 10 1 0.01 0.02 -0.19 -0.23 -0.17 0.21 0.06 0.03 -0.54 11 1 -0.05 -0.03 0.15 -0.18 0.09 0.04 0.01 0.03 -0.41 12 1 0.07 -0.29 0.49 0.42 0.06 -0.17 0.11 0.07 -0.13 13 8 0.01 0.00 -0.01 0.02 -0.02 -0.01 0.01 0.01 -0.01 14 16 -0.03 0.01 0.04 -0.02 -0.02 0.00 0.00 0.00 -0.01 15 8 0.04 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 16 6 0.01 0.02 -0.02 0.08 0.15 0.02 0.03 -0.02 0.04 17 6 0.05 -0.09 -0.17 0.22 -0.02 0.06 0.04 0.01 0.06 18 1 0.08 0.05 0.07 0.30 0.19 0.10 -0.09 -0.07 -0.13 19 1 0.21 0.51 -0.11 0.24 -0.27 0.02 -0.08 -0.19 0.05 22 23 24 A A A Frequencies -- 949.1266 971.5984 984.8530 Red. masses -- 1.5610 1.7184 1.7034 Frc consts -- 0.8285 0.9558 0.9734 IR Inten -- 8.7949 6.7463 0.6983 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.09 0.01 -0.01 0.00 0.01 0.01 -0.15 2 6 0.02 -0.04 0.08 0.05 -0.04 -0.09 -0.02 0.00 0.10 3 6 -0.01 0.01 0.04 -0.01 0.01 0.11 0.01 0.00 -0.05 4 6 0.00 -0.01 -0.05 0.00 -0.01 0.00 0.00 0.01 0.02 5 6 0.00 -0.02 0.11 0.02 0.00 -0.08 0.01 0.01 -0.08 6 6 0.01 0.02 -0.05 -0.01 0.01 0.09 -0.02 -0.02 0.14 7 1 -0.13 -0.33 -0.02 -0.13 -0.46 -0.05 0.03 0.14 0.02 8 1 -0.03 0.02 0.46 0.04 0.07 0.03 -0.08 -0.06 0.57 9 1 0.08 -0.01 -0.38 -0.01 -0.06 0.40 0.04 0.03 -0.40 10 1 0.03 0.02 -0.47 -0.07 -0.03 0.35 -0.02 -0.02 0.28 11 1 -0.03 0.00 0.24 0.05 0.05 -0.43 0.07 0.03 -0.55 12 1 0.08 0.05 -0.08 -0.01 0.01 -0.02 -0.04 -0.01 0.02 13 8 0.01 -0.02 0.02 0.02 -0.03 0.02 -0.01 0.01 -0.01 14 16 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 15 8 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 16 6 -0.05 0.06 -0.07 -0.08 0.08 -0.10 0.03 -0.02 0.03 17 6 -0.01 0.01 0.03 -0.01 0.01 0.00 0.00 0.00 -0.01 18 1 0.20 0.16 0.23 0.24 0.21 0.33 -0.07 -0.06 -0.10 19 1 -0.17 -0.11 0.05 -0.01 0.00 0.00 0.07 0.03 -0.02 25 26 27 A A A Frequencies -- 1048.1964 1067.9888 1084.6594 Red. masses -- 1.8463 6.4590 2.4135 Frc consts -- 1.1952 4.3406 1.6730 IR Inten -- 79.4042 150.8176 78.6164 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.01 0.03 0.11 0.01 0.03 0.03 0.01 2 6 -0.06 -0.02 0.00 -0.12 0.01 -0.01 -0.04 0.01 0.01 3 6 0.04 -0.06 0.01 0.07 -0.11 -0.02 0.02 -0.06 -0.04 4 6 0.05 0.08 -0.06 0.08 0.10 0.02 0.02 0.00 0.06 5 6 -0.08 -0.04 0.01 -0.11 -0.03 -0.02 -0.03 0.05 -0.01 6 6 0.03 -0.06 -0.01 0.03 -0.11 -0.01 0.02 -0.03 0.00 7 1 0.09 -0.09 -0.04 0.29 -0.03 -0.12 0.21 0.01 -0.04 8 1 -0.03 -0.05 0.00 -0.11 -0.21 -0.03 -0.03 -0.11 -0.02 9 1 0.15 0.01 -0.02 0.24 0.06 0.00 0.08 0.03 -0.01 10 1 0.09 -0.02 -0.08 0.21 0.00 0.04 0.11 0.05 0.07 11 1 -0.13 0.15 0.00 -0.19 0.19 0.00 0.00 0.00 0.01 12 1 -0.60 -0.03 0.04 -0.21 -0.03 0.10 0.52 0.04 -0.06 13 8 0.04 -0.03 -0.02 0.04 -0.04 -0.01 0.13 -0.08 -0.09 14 16 -0.05 0.01 -0.03 0.15 0.00 0.15 -0.03 0.00 -0.03 15 8 0.09 0.00 0.07 -0.33 0.00 -0.29 0.05 0.00 0.05 16 6 -0.06 0.04 0.02 -0.03 0.06 0.01 -0.16 0.10 0.14 17 6 0.01 0.02 0.03 0.04 0.01 -0.03 -0.03 -0.01 -0.03 18 1 -0.10 0.04 0.15 -0.36 0.05 0.34 -0.33 0.05 0.23 19 1 0.65 -0.06 -0.12 0.10 0.11 -0.03 -0.59 0.06 0.11 28 29 30 A A A Frequencies -- 1104.0495 1131.3828 1150.4649 Red. masses -- 2.5043 1.3014 1.4232 Frc consts -- 1.7985 0.9815 1.1099 IR Inten -- 7.1127 20.6052 8.3801 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.12 -0.01 0.01 -0.02 0.00 -0.09 0.03 -0.01 2 6 0.09 0.00 0.02 0.01 0.00 0.00 0.05 0.08 0.01 3 6 -0.07 0.07 -0.02 0.01 0.02 -0.02 -0.03 -0.01 -0.01 4 6 -0.02 -0.11 -0.05 -0.01 -0.01 0.00 -0.02 -0.03 -0.01 5 6 0.08 0.03 0.03 0.01 0.01 0.00 0.06 -0.04 0.01 6 6 -0.02 0.11 0.01 0.01 0.03 0.00 -0.08 -0.06 -0.01 7 1 0.09 0.10 0.01 0.68 -0.01 -0.34 0.15 0.03 -0.07 8 1 0.12 0.14 0.02 -0.01 -0.05 -0.01 0.08 0.41 0.03 9 1 -0.39 -0.06 -0.07 -0.18 -0.02 -0.03 0.46 0.13 0.06 10 1 -0.43 -0.02 -0.11 -0.13 0.00 -0.02 0.40 0.00 0.04 11 1 0.15 -0.12 0.00 0.03 -0.01 0.00 0.27 -0.51 0.00 12 1 -0.33 0.01 -0.03 -0.01 0.01 -0.01 -0.03 0.01 -0.03 13 8 0.10 -0.04 -0.09 -0.04 -0.01 0.09 0.01 -0.01 0.00 14 16 0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 15 8 -0.05 0.00 -0.05 0.02 0.00 0.02 0.00 0.00 0.00 16 6 -0.12 0.04 0.12 0.03 -0.01 -0.09 -0.01 0.02 0.00 17 6 -0.04 0.03 0.02 0.00 0.00 0.01 -0.01 0.00 0.01 18 1 -0.21 -0.02 0.04 -0.48 0.01 0.34 -0.07 0.02 0.08 19 1 0.50 0.01 -0.11 -0.04 -0.03 0.01 0.12 0.02 -0.03 31 32 33 A A A Frequencies -- 1156.8453 1199.9595 1236.7806 Red. masses -- 1.4209 1.1320 1.2294 Frc consts -- 1.1204 0.9604 1.1080 IR Inten -- 9.1061 54.9167 25.8605 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.03 0.04 0.01 2 6 0.01 -0.07 0.00 0.00 0.01 0.00 -0.07 0.00 -0.01 3 6 0.00 0.09 0.00 -0.01 -0.01 0.00 0.01 -0.04 0.00 4 6 -0.02 0.07 0.01 0.02 0.00 0.02 0.06 0.02 0.02 5 6 0.03 -0.09 0.00 0.01 -0.01 -0.01 -0.04 -0.01 -0.01 6 6 -0.03 0.01 0.00 -0.01 -0.01 0.00 0.03 -0.05 0.00 7 1 0.03 0.00 -0.02 0.00 -0.02 0.01 -0.06 0.00 0.03 8 1 0.23 0.59 0.07 0.03 0.08 0.01 0.22 0.50 0.06 9 1 -0.32 -0.10 -0.05 0.05 0.01 0.01 -0.30 -0.02 -0.04 10 1 0.40 -0.04 0.05 -0.20 -0.03 0.00 -0.37 -0.05 -0.04 11 1 -0.29 0.37 -0.01 0.04 -0.08 0.00 0.20 -0.28 0.01 12 1 0.14 -0.05 0.10 -0.34 -0.19 0.56 -0.26 0.07 -0.26 13 8 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 14 16 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 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 6 -0.04 -0.05 0.01 0.00 0.01 0.01 0.03 0.01 -0.01 17 6 0.05 -0.03 0.00 0.06 0.06 -0.04 0.03 -0.02 0.01 18 1 -0.15 -0.07 -0.03 -0.01 -0.01 -0.03 0.03 0.01 0.02 19 1 -0.02 -0.08 0.01 -0.37 -0.57 0.02 -0.26 0.33 0.09 34 35 36 A A A Frequencies -- 1245.9274 1265.1450 1268.5965 Red. masses -- 1.2916 1.2162 1.1287 Frc consts -- 1.1813 1.1469 1.0702 IR Inten -- 29.8426 18.3200 26.1507 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.00 0.04 0.00 0.01 0.02 0.00 0.00 2 6 -0.01 -0.01 0.00 -0.04 -0.03 0.00 -0.03 -0.01 0.00 3 6 0.08 0.02 0.02 -0.03 -0.02 -0.02 -0.01 -0.02 -0.01 4 6 -0.06 0.05 -0.02 0.01 0.02 0.00 0.01 -0.01 0.00 5 6 -0.08 -0.01 -0.01 -0.02 0.02 0.00 -0.01 0.02 0.00 6 6 0.04 -0.01 0.00 0.04 -0.02 0.00 0.02 -0.01 0.00 7 1 -0.27 -0.11 0.10 0.50 -0.26 -0.21 0.05 0.67 -0.03 8 1 0.00 0.00 0.00 0.12 0.20 0.02 0.07 0.12 0.02 9 1 -0.29 -0.04 -0.04 0.13 -0.01 0.00 -0.04 -0.02 0.00 10 1 -0.07 -0.01 -0.01 -0.17 0.00 -0.03 0.01 0.02 0.00 11 1 0.34 -0.42 0.01 0.05 -0.03 0.00 0.02 -0.01 0.00 12 1 0.45 -0.04 0.21 0.28 -0.01 0.09 0.14 -0.01 0.10 13 8 0.00 -0.01 0.00 -0.02 0.03 0.02 0.00 0.00 0.00 14 16 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 6 0.01 -0.01 -0.02 -0.05 0.01 0.04 -0.04 -0.06 -0.03 17 6 -0.02 0.00 0.00 -0.05 0.01 -0.01 -0.04 0.02 -0.01 18 1 -0.27 -0.05 0.05 0.40 -0.03 -0.47 0.44 0.17 0.48 19 1 0.31 -0.26 -0.09 0.18 -0.11 -0.06 0.10 -0.13 -0.04 37 38 39 A A A Frequencies -- 1272.8689 1294.1250 1354.1260 Red. masses -- 1.8487 1.5701 4.1433 Frc consts -- 1.7647 1.5493 4.4762 IR Inten -- 24.4453 39.6197 5.3398 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.01 -0.05 0.00 -0.16 0.09 -0.01 2 6 -0.02 0.04 0.00 -0.06 -0.01 -0.01 0.08 0.15 0.02 3 6 -0.05 -0.16 -0.01 -0.09 -0.03 0.00 0.20 0.03 0.02 4 6 0.04 -0.12 0.00 0.05 0.00 0.00 0.25 -0.04 0.04 5 6 0.00 0.06 0.00 0.05 0.03 0.01 0.14 -0.09 0.01 6 6 0.00 0.02 0.00 0.02 -0.03 0.00 -0.12 -0.15 -0.02 7 1 -0.01 -0.14 0.03 -0.27 -0.01 0.13 -0.01 -0.09 -0.03 8 1 0.05 0.08 0.01 0.17 0.33 0.04 -0.22 -0.09 -0.03 9 1 -0.63 -0.05 -0.08 0.39 0.04 0.05 -0.47 0.08 -0.05 10 1 0.65 0.12 0.09 -0.34 -0.01 -0.04 -0.44 -0.15 -0.07 11 1 -0.01 0.04 0.00 -0.21 0.28 -0.01 -0.34 0.17 -0.03 12 1 -0.07 0.00 0.10 0.30 0.01 0.08 0.17 0.05 0.03 13 8 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.02 0.01 0.01 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 16 6 0.09 0.09 0.00 0.12 0.05 -0.02 -0.09 -0.06 -0.02 17 6 -0.09 0.06 -0.01 -0.10 0.02 -0.01 -0.20 0.07 -0.02 18 1 0.03 0.03 -0.08 -0.40 -0.02 0.16 0.07 -0.03 -0.07 19 1 0.05 -0.14 -0.04 0.19 -0.09 -0.07 0.05 -0.03 -0.05 40 41 42 A A A Frequencies -- 1490.2006 1532.3526 1638.8134 Red. masses -- 4.9343 5.0442 10.4088 Frc consts -- 6.4560 6.9784 16.4706 IR Inten -- 14.7092 38.8997 4.0028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.17 -0.03 0.06 -0.18 -0.01 0.16 0.45 0.05 2 6 -0.03 0.18 0.01 -0.21 0.02 -0.02 -0.15 -0.21 -0.03 3 6 0.26 -0.04 0.03 0.16 0.23 0.03 -0.04 0.38 0.02 4 6 -0.23 -0.11 -0.04 0.25 -0.20 0.03 -0.13 -0.47 -0.05 5 6 -0.04 0.18 0.01 -0.21 -0.07 -0.03 0.13 0.19 0.03 6 6 0.24 -0.13 0.02 0.01 0.19 0.01 0.06 -0.33 -0.01 7 1 -0.02 -0.08 0.00 -0.08 -0.06 0.03 -0.04 0.00 0.02 8 1 0.13 0.52 0.05 0.16 0.15 0.03 -0.06 -0.12 -0.02 9 1 0.04 0.16 0.01 0.46 0.10 0.06 0.10 -0.09 0.00 10 1 -0.04 0.15 0.00 0.49 0.01 0.06 -0.03 0.08 0.00 11 1 -0.23 0.47 0.00 0.20 -0.13 0.02 -0.11 0.02 -0.01 12 1 -0.12 -0.01 0.00 -0.13 0.03 -0.03 -0.23 -0.01 -0.04 13 8 -0.01 0.00 0.00 -0.01 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.07 -0.02 -0.01 -0.04 -0.06 -0.02 0.00 -0.03 0.00 17 6 0.08 0.00 0.01 -0.09 0.06 -0.01 0.01 0.03 0.01 18 1 0.07 0.01 -0.04 -0.15 -0.05 -0.03 -0.17 -0.03 -0.02 19 1 0.01 -0.04 0.00 -0.08 0.01 0.02 -0.03 -0.04 0.01 43 44 45 A A A Frequencies -- 1649.9505 2652.9849 2655.3726 Red. masses -- 10.9574 1.0843 1.0856 Frc consts -- 17.5752 4.4962 4.5101 IR Inten -- 16.7964 67.7502 87.7238 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.20 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.25 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.07 0.02 0.12 0.01 0.30 0.28 0.01 0.68 8 1 0.08 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.13 0.04 0.01 0.00 0.01 0.00 0.00 0.01 0.00 10 1 -0.14 -0.06 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.01 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.02 0.04 -0.51 -0.15 -0.02 0.23 0.07 13 8 -0.01 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.03 0.00 -0.01 -0.01 0.02 -0.03 -0.03 0.04 -0.06 17 6 0.03 -0.01 0.01 0.01 0.04 0.07 0.00 -0.02 -0.03 18 1 0.12 0.02 -0.01 0.04 -0.22 0.04 0.09 -0.52 0.10 19 1 0.04 -0.02 -0.03 -0.16 0.08 -0.72 0.07 -0.03 0.31 46 47 48 A A A Frequencies -- 2720.0087 2734.2795 2747.4325 Red. masses -- 1.0458 1.0503 1.0696 Frc consts -- 4.5589 4.6264 4.7569 IR Inten -- 60.5089 89.7786 13.9360 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 -0.04 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 3 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 7 1 -0.23 0.03 -0.54 -0.02 0.00 -0.04 0.01 0.00 0.02 8 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.48 -0.21 0.04 9 1 -0.01 0.06 0.00 0.00 0.01 0.00 -0.07 0.52 0.02 10 1 0.00 0.00 0.00 0.01 -0.12 -0.01 -0.04 0.34 0.02 11 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.45 -0.33 -0.08 12 1 0.00 -0.06 -0.02 -0.04 0.74 0.27 0.00 0.05 0.02 13 8 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.01 -0.06 0.02 0.00 0.00 0.00 18 1 0.15 -0.76 0.19 0.01 -0.05 0.01 -0.01 0.03 -0.01 19 1 0.01 0.00 0.04 -0.12 0.03 -0.57 -0.01 0.00 -0.03 49 50 51 A A A Frequencies -- 2752.1064 2757.7928 2766.7613 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8024 4.8671 IR Inten -- 64.7519 213.3224 135.8300 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 2 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 6 6 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 7 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 8 1 0.15 -0.07 0.01 -0.53 0.23 -0.05 0.54 -0.23 0.05 9 1 -0.09 0.69 0.03 -0.04 0.31 0.01 0.04 -0.35 -0.01 10 1 0.04 -0.32 -0.02 -0.08 0.71 0.04 -0.06 0.48 0.03 11 1 0.48 0.36 0.09 0.15 0.11 0.03 0.41 0.31 0.07 12 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 0.06 0.02 13 8 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 19 1 0.01 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.066522620.916473181.08876 X 0.99998 0.00026 0.00617 Y -0.00032 0.99996 0.00942 Z -0.00617 -0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42551 0.68859 0.56733 Zero-point vibrational energy 356049.3 (Joules/Mol) 85.09782 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.36 166.44 211.65 340.56 389.66 (Kelvin) 426.67 490.79 505.57 620.31 641.19 674.25 803.27 832.30 925.77 995.93 1068.84 1148.72 1195.62 1241.33 1267.99 1298.27 1365.58 1397.91 1416.98 1508.12 1536.60 1560.58 1588.48 1627.81 1655.26 1664.44 1726.47 1779.45 1792.61 1820.26 1825.23 1831.37 1861.95 1948.28 2144.06 2204.71 2357.88 2373.91 3817.05 3820.48 3913.48 3934.01 3952.94 3959.66 3967.84 3980.75 Zero-point correction= 0.135612 (Hartree/Particle) Thermal correction to Energy= 0.145001 Thermal correction to Enthalpy= 0.145945 Thermal correction to Gibbs Free Energy= 0.100423 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066033 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021455 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.810 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.579 24.338 Vibration 1 0.595 1.979 4.977 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.643982D-46 -46.191126 -106.358999 Total V=0 0.153439D+17 16.185937 37.269496 Vib (Bot) 0.843709D-60 -60.073807 -138.325053 Vib (Bot) 1 0.448362D+01 0.651629 1.500432 Vib (Bot) 2 0.176832D+01 0.247561 0.570030 Vib (Bot) 3 0.137953D+01 0.139732 0.321745 Vib (Bot) 4 0.829638D+00 -0.081111 -0.186765 Vib (Bot) 5 0.713302D+00 -0.146727 -0.337850 Vib (Bot) 6 0.642528D+00 -0.192108 -0.442345 Vib (Bot) 7 0.543958D+00 -0.264435 -0.608883 Vib (Bot) 8 0.524580D+00 -0.280188 -0.645157 Vib (Bot) 9 0.403779D+00 -0.393856 -0.906887 Vib (Bot) 10 0.386158D+00 -0.413235 -0.951508 Vib (Bot) 11 0.360349D+00 -0.443277 -1.020682 Vib (Bot) 12 0.278844D+00 -0.554639 -1.277105 Vib (Bot) 13 0.263818D+00 -0.578695 -1.332494 Vib (V=0) 0.201028D+03 2.303256 5.303442 Vib (V=0) 1 0.501142D+01 0.699961 1.611719 Vib (V=0) 2 0.233765D+01 0.368779 0.849146 Vib (V=0) 3 0.196735D+01 0.293881 0.676687 Vib (V=0) 4 0.146866D+01 0.166921 0.384350 Vib (V=0) 5 0.137109D+01 0.137066 0.315607 Vib (V=0) 6 0.131415D+01 0.118645 0.273191 Vib (V=0) 7 0.123884D+01 0.093017 0.214179 Vib (V=0) 8 0.122470D+01 0.088028 0.202693 Vib (V=0) 9 0.114268D+01 0.057925 0.133377 Vib (V=0) 10 0.113176D+01 0.053754 0.123772 Vib (V=0) 11 0.111632D+01 0.047789 0.110038 Vib (V=0) 12 0.107250D+01 0.030396 0.069990 Vib (V=0) 13 0.106533D+01 0.027485 0.063286 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891593D+06 5.950167 13.700765 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003660 0.000021202 0.000001091 2 6 -0.000023699 0.000006306 -0.000000425 3 6 0.000018468 -0.000005415 0.000004714 4 6 0.000016714 0.000002908 0.000000429 5 6 -0.000023233 -0.000008537 0.000000194 6 6 0.000007426 -0.000020745 -0.000001943 7 1 0.000004737 0.000001417 0.000008696 8 1 -0.000002130 -0.000002465 -0.000000679 9 1 0.000001766 0.000003230 -0.000002014 10 1 0.000003182 -0.000001981 -0.000003319 11 1 -0.000003495 0.000000954 0.000001835 12 1 0.000002811 -0.000001430 0.000002072 13 8 0.000008006 0.000002924 0.000004800 14 16 0.000015712 0.000008239 0.000009660 15 8 -0.000011530 0.000000075 -0.000012518 16 6 -0.000005841 0.000000868 -0.000014894 17 6 -0.000012730 -0.000008830 0.000002834 18 1 0.000002102 0.000001292 0.000000006 19 1 0.000005396 -0.000000014 -0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023699 RMS 0.000008752 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025187 RMS 0.000005047 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 --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04167 0.04468 Eigenvalues --- 0.06090 0.07070 0.08310 0.08369 0.08939 Eigenvalues --- 0.09100 0.10927 0.11037 0.11094 0.11840 Eigenvalues --- 0.14166 0.14528 0.15188 0.15632 0.16198 Eigenvalues --- 0.16385 0.19373 0.21234 0.24582 0.25088 Eigenvalues --- 0.25231 0.25795 0.26356 0.26461 0.27383 Eigenvalues --- 0.27934 0.28123 0.33877 0.38441 0.40295 Eigenvalues --- 0.48158 0.49193 0.52698 0.53126 0.53611 Eigenvalues --- 0.68716 Angle between quadratic step and forces= 69.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010459 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63830 0.00000 0.00000 -0.00005 -0.00005 2.63825 R2 2.64461 0.00002 0.00000 0.00008 0.00008 2.64469 R3 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R4 2.64710 0.00003 0.00000 0.00009 0.00009 2.64719 R5 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R6 2.66181 0.00001 0.00000 -0.00003 -0.00003 2.66178 R7 2.83888 0.00001 0.00000 0.00000 0.00000 2.83888 R8 2.65582 0.00002 0.00000 0.00008 0.00008 2.65590 R9 2.80360 0.00000 0.00000 -0.00001 -0.00001 2.80359 R10 2.63730 0.00000 0.00000 -0.00005 -0.00005 2.63724 R11 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R12 2.05840 0.00000 0.00000 0.00000 0.00000 2.05841 R13 2.09196 0.00001 0.00000 0.00005 0.00005 2.09201 R14 2.08985 0.00000 0.00000 0.00000 0.00000 2.08984 R15 3.17316 0.00000 0.00000 -0.00002 -0.00002 3.17314 R16 2.70756 0.00000 0.00000 -0.00001 -0.00001 2.70755 R17 2.76842 -0.00002 0.00000 -0.00004 -0.00004 2.76838 R18 3.47978 0.00001 0.00000 0.00007 0.00007 3.47985 R19 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 R20 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A1 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A2 2.09518 0.00000 0.00000 0.00006 0.00006 2.09523 A3 2.09533 0.00000 0.00000 -0.00005 -0.00005 2.09528 A4 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A5 2.09137 0.00000 0.00000 0.00004 0.00004 2.09141 A6 2.09339 0.00000 0.00000 -0.00004 -0.00004 2.09334 A7 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A8 2.10690 0.00000 0.00000 -0.00006 -0.00006 2.10684 A9 2.08051 0.00000 0.00000 0.00006 0.00006 2.08057 A10 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A11 2.10389 0.00000 0.00000 0.00002 0.00002 2.10391 A12 2.09661 0.00001 0.00000 -0.00001 -0.00001 2.09660 A13 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A14 2.09373 0.00000 0.00000 -0.00005 -0.00005 2.09368 A15 2.08983 0.00000 0.00000 0.00004 0.00004 2.08987 A16 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A17 2.09285 0.00000 0.00000 -0.00005 -0.00005 2.09280 A18 2.09219 0.00000 0.00000 0.00005 0.00005 2.09224 A19 2.08408 0.00000 0.00000 0.00006 0.00006 2.08414 A20 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A21 1.77641 0.00000 0.00000 0.00004 0.00004 1.77646 A22 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A23 1.96478 0.00000 0.00000 -0.00002 -0.00002 1.96476 A24 1.90096 0.00000 0.00000 0.00009 0.00009 1.90105 A25 1.97786 0.00000 0.00000 0.00001 0.00001 1.97787 A26 1.91534 0.00000 0.00000 -0.00004 -0.00004 1.91530 A27 1.90226 0.00000 0.00000 -0.00002 -0.00002 1.90223 A28 1.79468 0.00000 0.00000 -0.00002 -0.00002 1.79466 A29 1.96180 0.00000 0.00000 0.00005 0.00005 1.96184 A30 1.98117 0.00000 0.00000 0.00000 0.00000 1.98117 A31 1.91812 0.00000 0.00000 0.00004 0.00004 1.91816 A32 1.87180 0.00000 0.00000 0.00000 0.00000 1.87180 A33 1.82831 0.00000 0.00000 -0.00002 -0.00002 1.82830 A34 1.89519 -0.00001 0.00000 -0.00008 -0.00008 1.89511 D1 -0.01324 0.00000 0.00000 -0.00005 -0.00005 -0.01328 D2 3.12616 0.00000 0.00000 -0.00007 -0.00007 3.12609 D3 3.13427 0.00000 0.00000 -0.00003 -0.00003 3.13424 D4 -0.00951 0.00000 0.00000 -0.00006 -0.00006 -0.00957 D5 0.01089 0.00000 0.00000 -0.00001 -0.00001 0.01087 D6 -3.13217 0.00000 0.00000 -0.00004 -0.00004 -3.13221 D7 -3.13662 0.00000 0.00000 -0.00003 -0.00003 -3.13665 D8 0.00351 0.00000 0.00000 -0.00006 -0.00006 0.00345 D9 0.00046 0.00000 0.00000 0.00005 0.00005 0.00051 D10 3.10242 0.00000 0.00000 0.00010 0.00010 3.10252 D11 -3.13894 0.00000 0.00000 0.00008 0.00008 -3.13886 D12 -0.03698 0.00000 0.00000 0.00013 0.00013 -0.03685 D13 0.01456 0.00000 0.00000 0.00000 0.00000 0.01456 D14 -3.09590 0.00000 0.00000 0.00003 0.00003 -3.09587 D15 -3.08801 0.00000 0.00000 -0.00004 -0.00004 -3.08805 D16 0.08472 0.00000 0.00000 -0.00002 -0.00002 0.08471 D17 1.89261 0.00000 0.00000 -0.00019 -0.00019 1.89243 D18 -2.26218 0.00000 0.00000 -0.00019 -0.00019 -2.26237 D19 -0.27622 0.00000 0.00000 -0.00015 -0.00015 -0.27637 D20 -1.28828 0.00000 0.00000 -0.00014 -0.00014 -1.28842 D21 0.84011 0.00000 0.00000 -0.00014 -0.00014 0.83997 D22 2.82607 0.00000 0.00000 -0.00010 -0.00010 2.82597 D23 -0.01694 0.00000 0.00000 -0.00006 -0.00006 -0.01700 D24 3.13344 0.00000 0.00000 -0.00012 -0.00012 3.13333 D25 3.09365 0.00000 0.00000 -0.00009 -0.00009 3.09356 D26 -0.03915 0.00000 0.00000 -0.00014 -0.00014 -0.03930 D27 -2.83640 0.00000 0.00000 0.00008 0.00008 -2.83632 D28 -0.70810 0.00000 0.00000 0.00011 0.00011 -0.70799 D29 1.41795 0.00000 0.00000 0.00004 0.00004 1.41800 D30 0.33659 0.00000 0.00000 0.00010 0.00010 0.33669 D31 2.46489 0.00000 0.00000 0.00014 0.00014 2.46502 D32 -1.69225 0.00000 0.00000 0.00007 0.00007 -1.69218 D33 0.00430 0.00000 0.00000 0.00006 0.00006 0.00436 D34 -3.13583 0.00000 0.00000 0.00009 0.00009 -3.13574 D35 3.13712 0.00000 0.00000 0.00012 0.00012 3.13724 D36 -0.00301 0.00000 0.00000 0.00015 0.00015 -0.00286 D37 -1.43317 0.00000 0.00000 -0.00019 -0.00019 -1.43336 D38 0.46584 0.00000 0.00000 -0.00017 -0.00017 0.46567 D39 -1.10396 0.00000 0.00000 0.00027 0.00027 -1.10369 D40 1.05413 0.00000 0.00000 0.00027 0.00027 1.05441 D41 3.07642 0.00000 0.00000 0.00022 0.00022 3.07664 D42 0.41588 0.00000 0.00000 -0.00001 -0.00001 0.41588 D43 2.59350 0.00000 0.00000 0.00005 0.00005 2.59355 D44 -1.72289 0.00000 0.00000 -0.00001 -0.00001 -1.72290 D45 2.39849 0.00000 0.00000 0.00001 0.00001 2.39850 D46 -1.70708 0.00000 0.00000 0.00007 0.00007 -1.70701 D47 0.25972 0.00000 0.00000 0.00001 0.00001 0.25973 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000334 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-7.606372D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4008 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0895 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,16) 1.5023 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4054 -DE/DX = 0.0 ! ! R9 R(4,17) 1.4836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,11) 1.0893 -DE/DX = 0.0 ! ! R13 R(7,16) 1.107 -DE/DX = 0.0 ! ! R14 R(12,17) 1.1059 -DE/DX = 0.0 ! ! R15 R(13,14) 1.6792 -DE/DX = 0.0 ! ! R16 R(13,16) 1.4328 -DE/DX = 0.0 ! ! R17 R(14,15) 1.465 -DE/DX = 0.0 ! ! R18 R(14,17) 1.8414 -DE/DX = 0.0 ! ! R19 R(16,18) 1.1088 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1129 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9005 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0448 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0538 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2311 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.8266 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9422 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0405 -DE/DX = 0.0 ! ! A8 A(2,3,16) 120.7165 -DE/DX = 0.0 ! ! A9 A(4,3,16) 119.2046 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3052 -DE/DX = 0.0 ! ! A11 A(3,4,17) 120.5438 -DE/DX = 0.0 ! ! A12 A(5,4,17) 120.1269 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2978 -DE/DX = 0.0 ! ! A14 A(4,5,10) 119.962 -DE/DX = 0.0 ! ! A15 A(6,5,10) 119.7382 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2149 -DE/DX = 0.0 ! ! A17 A(1,6,11) 119.9115 -DE/DX = 0.0 ! ! A18 A(5,6,11) 119.8736 -DE/DX = 0.0 ! ! A19 A(14,13,16) 119.409 -DE/DX = 0.0 ! ! A20 A(13,14,15) 109.5521 -DE/DX = 0.0 ! ! A21 A(13,14,17) 101.781 -DE/DX = 0.0 ! ! A22 A(15,14,17) 103.24 -DE/DX = 0.0 ! ! A23 A(3,16,7) 112.5738 -DE/DX = 0.0 ! ! A24 A(3,16,13) 108.917 -DE/DX = 0.0 ! ! A25 A(3,16,18) 113.3231 -DE/DX = 0.0 ! ! A26 A(7,16,13) 109.7409 -DE/DX = 0.0 ! ! A27 A(7,16,18) 108.9913 -DE/DX = 0.0 ! ! A28 A(13,16,18) 102.8278 -DE/DX = 0.0 ! ! A29 A(4,17,12) 112.4028 -DE/DX = 0.0 ! ! A30 A(4,17,14) 113.5125 -DE/DX = 0.0 ! ! A31 A(4,17,19) 109.9 -DE/DX = 0.0 ! ! A32 A(12,17,14) 107.2465 -DE/DX = 0.0 ! ! A33 A(12,17,19) 104.7547 -DE/DX = 0.0 ! ! A34 A(14,17,19) 108.5863 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.7586 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.116 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.5803 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.5451 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,6,11) -179.4602 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7152 -DE/DX = 0.0 ! ! D8 D(8,1,6,11) 0.2009 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0263 -DE/DX = 0.0 ! ! D10 D(1,2,3,16) 177.7557 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.848 -DE/DX = 0.0 ! ! D12 D(9,2,3,16) -2.1186 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8339 -DE/DX = 0.0 ! ! D14 D(2,3,4,17) -177.3821 -DE/DX = 0.0 ! ! D15 D(16,3,4,5) -176.9298 -DE/DX = 0.0 ! ! D16 D(16,3,4,17) 4.8542 -DE/DX = 0.0 ! ! D17 D(2,3,16,7) 108.4387 -DE/DX = 0.0 ! ! D18 D(2,3,16,13) -129.6133 -DE/DX = 0.0 ! ! D19 D(2,3,16,18) -15.8263 -DE/DX = 0.0 ! ! D20 D(4,3,16,7) -73.8131 -DE/DX = 0.0 ! ! D21 D(4,3,16,13) 48.1348 -DE/DX = 0.0 ! ! D22 D(4,3,16,18) 161.9219 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.9705 -DE/DX = 0.0 ! ! D24 D(3,4,5,10) 179.533 -DE/DX = 0.0 ! ! D25 D(17,4,5,6) 177.2531 -DE/DX = 0.0 ! ! D26 D(17,4,5,10) -2.2433 -DE/DX = 0.0 ! ! D27 D(3,4,17,12) -162.5137 -DE/DX = 0.0 ! ! D28 D(3,4,17,14) -40.571 -DE/DX = 0.0 ! ! D29 D(3,4,17,19) 81.2426 -DE/DX = 0.0 ! ! D30 D(5,4,17,12) 19.2849 -DE/DX = 0.0 ! ! D31 D(5,4,17,14) 141.2276 -DE/DX = 0.0 ! ! D32 D(5,4,17,19) -96.9588 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.2461 -DE/DX = 0.0 ! ! D34 D(4,5,6,11) -179.6701 -DE/DX = 0.0 ! ! D35 D(10,5,6,1) 179.7437 -DE/DX = 0.0 ! ! D36 D(10,5,6,11) -0.1725 -DE/DX = 0.0 ! ! D37 D(16,13,14,15) -82.1143 -DE/DX = 0.0 ! ! D38 D(16,13,14,17) 26.6905 -DE/DX = 0.0 ! ! D39 D(14,13,16,3) -63.2522 -DE/DX = 0.0 ! ! D40 D(14,13,16,7) 60.3973 -DE/DX = 0.0 ! ! D41 D(14,13,16,18) 176.2657 -DE/DX = 0.0 ! ! D42 D(13,14,17,4) 23.8284 -DE/DX = 0.0 ! ! D43 D(13,14,17,12) 148.5964 -DE/DX = 0.0 ! ! D44 D(13,14,17,19) -98.7141 -DE/DX = 0.0 ! ! D45 D(15,14,17,4) 137.4236 -DE/DX = 0.0 ! ! D46 D(15,14,17,12) -97.8084 -DE/DX = 0.0 ! ! 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