Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9512. 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 16-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Diels A lder 2\exo\exo_product_pm6_final.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.9982 -1.05589 -0.16237 C 1.71013 -1.55631 0.0359 C 0.6346 -0.67663 0.24082 C 0.86581 0.71341 0.23136 C 2.16021 1.20731 0.02879 C 3.22582 0.32489 -0.16184 H -0.83474 -2.26669 0.22885 H 3.829 -1.74312 -0.31757 H 1.54185 -2.63153 0.03732 C -0.73123 -1.19729 0.48954 C -0.30508 1.64241 0.38423 H 2.33723 2.28222 0.01633 H 4.2319 0.71121 -0.31493 H -0.08035 2.68667 0.08716 O -3.15646 -0.24183 0.46437 O -1.32447 1.26002 -0.54698 S -2.0154 -0.27015 -0.45225 H -0.71767 1.64068 1.4112 H -0.9729 -1.14753 1.57384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.396 estimate D2E/DX2 ! ! R2 R(1,6) 1.3994 estimate D2E/DX2 ! ! R3 R(1,8) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4045 estimate D2E/DX2 ! ! R5 R(2,9) 1.0883 estimate D2E/DX2 ! ! R6 R(3,4) 1.4092 estimate D2E/DX2 ! ! R7 R(3,10) 1.4827 estimate D2E/DX2 ! ! R8 R(4,5) 1.4002 estimate D2E/DX2 ! ! R9 R(4,11) 1.5025 estimate D2E/DX2 ! ! R10 R(5,6) 1.3966 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0885 estimate D2E/DX2 ! ! R13 R(7,10) 1.1056 estimate D2E/DX2 ! ! R14 R(10,17) 1.8427 estimate D2E/DX2 ! ! R15 R(10,19) 1.112 estimate D2E/DX2 ! ! R16 R(11,14) 1.1087 estimate D2E/DX2 ! ! R17 R(11,16) 1.4327 estimate D2E/DX2 ! ! R18 R(11,18) 1.1068 estimate D2E/DX2 ! ! R19 R(15,17) 1.4639 estimate D2E/DX2 ! ! R20 R(16,17) 1.6816 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2461 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.854 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.8999 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1837 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8026 estimate D2E/DX2 ! ! A6 A(3,2,9) 120.0127 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.4196 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.6606 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.9111 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0403 estimate D2E/DX2 ! ! A11 A(3,4,11) 118.7754 estimate D2E/DX2 ! ! A12 A(5,4,11) 121.1354 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.148 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9933 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.8584 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.958 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0304 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0108 estimate D2E/DX2 ! ! A19 A(3,10,7) 112.7283 estimate D2E/DX2 ! ! A20 A(3,10,17) 112.305 estimate D2E/DX2 ! ! A21 A(3,10,19) 110.368 estimate D2E/DX2 ! ! A22 A(7,10,17) 107.5123 estimate D2E/DX2 ! ! A23 A(7,10,19) 104.6466 estimate D2E/DX2 ! ! A24 A(17,10,19) 108.9278 estimate D2E/DX2 ! ! A25 A(4,11,14) 113.4 estimate D2E/DX2 ! ! A26 A(4,11,16) 108.8649 estimate D2E/DX2 ! ! A27 A(4,11,18) 112.5794 estimate D2E/DX2 ! ! A28 A(14,11,16) 102.7952 estimate D2E/DX2 ! ! A29 A(14,11,18) 109.0061 estimate D2E/DX2 ! ! A30 A(16,11,18) 109.7219 estimate D2E/DX2 ! ! A31 A(11,16,17) 119.9085 estimate D2E/DX2 ! ! A32 A(10,17,15) 103.4686 estimate D2E/DX2 ! ! A33 A(10,17,16) 101.5534 estimate D2E/DX2 ! ! A34 A(15,17,16) 109.7509 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.1701 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.8026 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.8012 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.1687 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.4242 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.8859 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.6046 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.0853 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.6132 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -178.3085 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.7551 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 1.3232 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.4679 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 177.016 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 178.462 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -4.0541 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -15.2236 estimate D2E/DX2 ! ! D18 D(2,3,10,17) -136.8562 estimate D2E/DX2 ! ! D19 D(2,3,10,19) 101.3882 estimate D2E/DX2 ! ! D20 D(4,3,10,7) 165.86 estimate D2E/DX2 ! ! D21 D(4,3,10,17) 44.2274 estimate D2E/DX2 ! ! D22 D(4,3,10,19) -77.5282 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.1214 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.675 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -177.5447 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 2.2516 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -163.9232 estimate D2E/DX2 ! ! D28 D(3,4,11,16) -50.1652 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 71.7258 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 13.5321 estimate D2E/DX2 ! ! D31 D(5,4,11,16) 127.2901 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -110.819 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.5688 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.7412 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.2278 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.4621 estimate D2E/DX2 ! ! D37 D(3,10,17,15) -143.9957 estimate D2E/DX2 ! ! D38 D(3,10,17,16) -30.1902 estimate D2E/DX2 ! ! D39 D(7,10,17,15) 91.4389 estimate D2E/DX2 ! ! D40 D(7,10,17,16) -154.7555 estimate D2E/DX2 ! ! D41 D(19,10,17,15) -21.4225 estimate D2E/DX2 ! ! D42 D(19,10,17,16) 92.383 estimate D2E/DX2 ! ! D43 D(4,11,16,17) 60.9795 estimate D2E/DX2 ! ! D44 D(14,11,16,17) -178.4911 estimate D2E/DX2 ! ! D45 D(18,11,16,17) -62.6303 estimate D2E/DX2 ! ! D46 D(11,16,17,10) -20.8541 estimate D2E/DX2 ! ! D47 D(11,16,17,15) 88.1713 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 2.998197 -1.055886 -0.162367 2 6 0 1.710134 -1.556306 0.035903 3 6 0 0.634596 -0.676629 0.240822 4 6 0 0.865805 0.713412 0.231355 5 6 0 2.160209 1.207310 0.028786 6 6 0 3.225816 0.324885 -0.161838 7 1 0 -0.834744 -2.266690 0.228853 8 1 0 3.828995 -1.743119 -0.317566 9 1 0 1.541846 -2.631527 0.037315 10 6 0 -0.731228 -1.197289 0.489543 11 6 0 -0.305083 1.642414 0.384227 12 1 0 2.337229 2.282219 0.016332 13 1 0 4.231904 0.711208 -0.314927 14 1 0 -0.080350 2.686668 0.087159 15 8 0 -3.156462 -0.241825 0.464374 16 8 0 -1.324472 1.260019 -0.546977 17 16 0 -2.015402 -0.270145 -0.452252 18 1 0 -0.717669 1.640679 1.411197 19 1 0 -0.972900 -1.147526 1.573836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396008 0.000000 3 C 2.427552 1.404495 0.000000 4 C 2.798665 2.429550 1.409170 0.000000 5 C 2.420913 2.800034 2.433450 1.400161 0.000000 6 C 1.399407 2.423896 2.807060 2.423882 1.396614 7 H 4.038630 2.649203 2.165040 3.431163 4.591127 8 H 1.089312 2.156249 3.413705 3.887976 3.407321 9 H 2.154873 1.088312 2.164750 3.418084 3.888331 10 C 3.788614 2.508970 1.482708 2.503588 3.788773 11 C 4.300145 3.796609 2.506296 1.502462 2.528501 12 H 3.407603 3.889461 3.421131 2.161592 1.089459 13 H 2.160539 3.409402 3.895584 3.410139 2.157817 14 H 4.852466 4.605571 3.441878 2.193112 2.685519 15 O 6.239818 5.059170 3.822454 4.140701 5.527813 16 O 4.919025 4.180941 2.865167 2.387864 3.532320 17 S 5.083070 3.971413 2.769128 3.120265 4.455334 18 H 4.853373 4.243392 2.927168 2.181569 3.221964 19 H 4.335021 3.119457 2.140727 2.940439 4.212933 6 7 8 9 10 6 C 0.000000 7 H 4.832913 0.000000 8 H 2.159796 4.724739 0.000000 9 H 3.408194 2.412047 2.479165 0.000000 10 C 4.289465 1.105574 4.663152 2.725512 0.000000 11 C 3.808060 3.947882 5.389337 4.668840 2.873431 12 H 2.156963 5.549698 4.305833 4.977748 4.663296 13 H 1.088529 5.902075 2.487180 4.305155 5.377938 14 H 4.070719 5.012479 5.921975 5.560324 3.958621 15 O 6.437917 3.089648 7.187623 5.288398 2.606781 16 O 4.661323 3.644094 5.969061 4.868399 2.732156 17 S 5.282875 2.417447 6.028662 4.297652 1.842736 18 H 4.444865 4.084015 5.925442 5.024411 2.983906 19 H 4.775958 1.755162 5.195222 3.299561 1.112013 11 12 13 14 15 11 C 0.000000 12 H 2.743449 0.000000 13 H 4.684038 2.483466 0.000000 14 H 1.108702 2.452200 4.760215 0.000000 15 O 3.418646 6.062358 7.490229 4.263898 0.000000 16 O 1.432662 3.843210 5.588234 1.996320 2.575763 17 S 2.698661 5.067497 6.325405 3.574652 1.463907 18 H 1.106751 3.419009 5.323692 1.803703 3.223043 19 H 3.105626 5.014571 5.840574 4.208075 2.611349 16 17 18 19 16 O 0.000000 17 S 1.681594 0.000000 18 H 2.085080 2.967794 0.000000 19 H 3.227650 2.441647 2.804582 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.980818 -0.948059 -0.189295 2 6 0 1.708849 -1.497526 -0.018949 3 6 0 0.603038 -0.661653 0.207115 4 6 0 0.787652 0.734796 0.247222 5 6 0 2.066207 1.278107 0.072408 6 6 0 3.162083 0.438666 -0.139546 7 1 0 -0.812134 -2.298267 0.128497 8 1 0 3.835237 -1.601554 -0.361095 9 1 0 1.576639 -2.577149 -0.055792 10 6 0 -0.746328 -1.235661 0.426545 11 6 0 -0.414734 1.618569 0.422175 12 1 0 2.207233 2.358090 0.098278 13 1 0 4.155740 0.863243 -0.270981 14 1 0 -0.222972 2.679348 0.162951 15 8 0 -3.201944 -0.360960 0.414109 16 8 0 -1.414101 1.234927 -0.529984 17 16 0 -2.054083 -0.319695 -0.493489 18 1 0 -0.834327 1.567662 1.445037 19 1 0 -0.997239 -1.231434 1.509872 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4186507 0.6905496 0.5684776 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.632929396756 -1.791572167958 -0.357716269423 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 3.229255711242 -2.829913658106 -0.035808310597 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 1.139576596086 -1.250342831499 0.391390773668 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 1.488445835126 1.388563760627 0.467182033254 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 3.904565592824 2.415273138870 0.136831653929 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 5.975470442711 0.828959022856 -0.263703713042 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 -1.534710821812 -4.343094745263 0.242823980729 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 7.247546687053 -3.026497678849 -0.682369909249 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 2.979415380898 -4.870105759079 -0.105432353842 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 C10 Shell 10 SP 6 bf 28 - 31 -1.410356129613 -2.335061276654 0.806052425608 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 C11 Shell 11 SP 6 bf 32 - 35 -0.783733275330 3.058652149535 0.797794569823 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 H12 Shell 12 S 6 bf 36 - 36 4.171065548583 4.456145032376 0.185718457227 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.853210136667 1.631292329666 -0.512080372532 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.421355810190 5.063233040377 0.307932353044 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 -6.050797335054 -0.682116118347 0.782553384965 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O16 Shell 16 SP 6 bf 43 - 46 -2.672263000456 2.333674699208 -1.001524169329 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 S17 Shell 17 SPD 6 bf 47 - 55 -3.881653415514 -0.604135571020 -0.932558395914 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 H18 Shell 18 S 6 bf 56 - 56 -1.576649658821 2.962451988038 2.730724445841 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 -1.884509148894 -2.327072543856 2.853245029003 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 341.0667420509 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) = -0.788711529160E-01 A.U. after 21 cycles NFock= 20 Conv=0.81D-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 -0.71688 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54452 -0.53554 -0.52747 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47644 -0.46801 -0.45627 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36632 -0.35907 -0.32605 Alpha virt. eigenvalues -- -0.00519 -0.00222 0.01035 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11278 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 0.20428 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21778 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 0.03083 0.30217 -0.22923 -0.15383 0.35748 2 1PX -0.01766 -0.09683 0.04774 -0.06046 -0.04627 3 1PY 0.00772 0.06940 -0.04222 -0.11346 -0.02788 4 1PZ 0.00307 0.01923 -0.01024 0.00360 0.00554 5 2 C 1S 0.06073 0.31983 -0.18967 0.18541 0.29811 6 1PX -0.02554 0.00047 -0.04192 -0.16790 0.10226 7 1PY 0.02486 0.12437 -0.05125 -0.00263 0.00485 8 1PZ 0.00450 0.00711 0.00218 0.02797 -0.01731 9 3 C 1S 0.16181 0.36636 -0.05406 0.40521 -0.03683 10 1PX -0.04839 0.09410 -0.09510 -0.10377 0.07479 11 1PY 0.02251 0.06067 0.05189 -0.10687 -0.16874 12 1PZ 0.00185 -0.01200 0.01066 0.01592 -0.02847 13 4 C 1S 0.13836 0.38674 0.06259 -0.00690 -0.39686 14 1PX -0.04568 0.06100 -0.15192 -0.11128 0.00367 15 1PY -0.02792 -0.06367 0.06642 -0.16756 -0.10360 16 1PZ -0.00255 -0.01724 0.00571 0.01741 -0.01844 17 5 C 1S 0.04815 0.32923 -0.11855 -0.29846 -0.26227 18 1PX -0.02323 -0.03696 -0.06250 -0.06750 0.14749 19 1PY -0.01915 -0.11789 0.06661 0.03248 -0.03025 20 1PZ 0.00124 -0.00076 0.00872 0.01387 -0.02763 21 6 C 1S 0.02881 0.30162 -0.21277 -0.33313 0.10966 22 1PX -0.01752 -0.11330 0.04744 0.04895 0.05334 23 1PY -0.00498 -0.04305 0.04328 -0.01814 -0.15362 24 1PZ 0.00216 0.01493 -0.00568 -0.00781 -0.01728 25 7 H 1S 0.08055 0.03124 -0.01728 0.19316 0.00580 26 8 H 1S 0.00656 0.08521 -0.07514 -0.05973 0.15280 27 9 H 1S 0.02073 0.09267 -0.06097 0.09866 0.12771 28 10 C 1S 0.23487 0.08871 -0.00196 0.43909 -0.02210 29 1PX -0.04807 0.10045 0.01276 0.11234 -0.00022 30 1PY 0.07128 0.02478 0.03134 0.01361 -0.02598 31 1PZ -0.03120 -0.00378 -0.00085 -0.01423 -0.01594 32 11 C 1S 0.15807 0.18677 0.35684 -0.09999 -0.26153 33 1PX -0.04323 0.04694 -0.10974 0.03403 -0.18840 34 1PY -0.07043 -0.05136 -0.06273 -0.03294 0.00347 35 1PZ -0.03865 -0.02783 -0.10838 0.04600 -0.06763 36 12 H 1S 0.01417 0.09823 -0.02469 -0.12507 -0.12708 37 13 H 1S 0.00589 0.08462 -0.06890 -0.13344 0.04510 38 14 H 1S 0.04244 0.07005 0.12982 -0.06351 -0.12511 39 15 O 1S 0.47279 -0.25355 -0.32825 -0.18032 -0.13635 40 1PX 0.23054 -0.09115 -0.09274 -0.02289 -0.01861 41 1PY 0.01612 -0.00233 0.01627 -0.02173 0.02066 42 1PZ -0.14812 0.07374 0.08303 0.04212 0.01468 43 16 O 1S 0.31773 0.08619 0.59061 -0.22821 0.42037 44 1PX 0.00153 0.07642 0.13973 -0.01519 -0.07408 45 1PY -0.12364 0.02166 -0.01135 -0.02587 -0.08723 46 1PZ 0.08767 0.03633 0.14008 -0.03895 -0.01483 47 17 S 1S 0.57437 -0.15512 -0.07981 0.02131 0.06550 48 1PX -0.07172 0.12566 0.19021 0.13912 0.07445 49 1PY 0.05973 0.00896 0.12899 -0.10041 0.12318 50 1PZ 0.23091 -0.07334 -0.07933 0.00422 -0.04558 51 1D 0 -0.01034 -0.00219 -0.01193 -0.00178 -0.01380 52 1D+1 -0.04492 0.02887 0.03579 0.02806 0.00938 53 1D-1 -0.00797 0.00336 0.00621 -0.00723 -0.00092 54 1D+2 0.02840 -0.01397 -0.02907 -0.00170 -0.02537 55 1D-2 0.00980 -0.00138 0.01288 -0.01702 0.01398 56 18 H 1S 0.06925 0.06544 0.13100 -0.02712 -0.11041 57 19 H 1S 0.09896 0.02961 -0.00319 0.17469 -0.01939 6 7 8 9 10 O O O O O Eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71688 1 1 C 1S 0.17380 0.28159 0.23897 -0.00886 -0.21957 2 1PX -0.10729 0.14775 0.04874 -0.15951 -0.08252 3 1PY -0.16598 0.07251 -0.05630 -0.24044 0.11954 4 1PZ 0.00814 -0.01866 -0.01235 0.01052 0.01784 5 2 C 1S 0.32158 -0.12992 -0.10622 0.29632 0.15558 6 1PX 0.07392 0.14234 0.21251 0.10415 -0.21885 7 1PY -0.00094 -0.05813 0.04912 -0.17986 0.00892 8 1PZ -0.01013 -0.02393 -0.03726 -0.02996 0.02802 9 3 C 1S 0.03628 -0.19469 -0.09651 -0.27787 0.12584 10 1PX 0.16233 -0.19861 -0.00244 0.06806 0.12728 11 1PY -0.00940 -0.07080 0.26418 -0.21017 -0.11527 12 1PZ -0.02005 0.03665 -0.00779 -0.03372 -0.05081 13 4 C 1S 0.06083 -0.17408 0.25675 -0.08904 -0.17724 14 1PX -0.13281 -0.18335 -0.07189 0.15283 -0.13969 15 1PY 0.02580 0.13279 -0.01075 0.31351 -0.07144 16 1PZ 0.02317 0.04218 0.02150 -0.00815 0.04296 17 5 C 1S -0.28278 -0.14751 -0.15913 0.29611 -0.08838 18 1PX -0.13762 0.12726 -0.20073 -0.07587 0.25644 19 1PY 0.02518 0.02429 -0.04843 0.17451 -0.01267 20 1PZ 0.02251 -0.01733 0.03226 0.02048 -0.03239 21 6 C 1S -0.28152 0.25238 -0.13756 -0.21487 0.20194 22 1PX 0.03517 0.12514 0.02712 -0.12414 0.07232 23 1PY -0.14748 -0.12664 -0.21033 0.13568 0.16088 24 1PZ -0.01316 -0.02608 -0.01487 0.02624 -0.00025 25 7 H 1S -0.12283 0.16056 -0.13169 0.10640 -0.16636 26 8 H 1S 0.08577 0.16988 0.14991 0.00682 -0.18706 27 9 H 1S 0.14054 -0.03236 -0.09216 0.23354 0.07975 28 10 C 1S -0.28639 0.31238 -0.14564 0.07591 -0.24473 29 1PX 0.05555 -0.08791 -0.14101 -0.16007 0.04928 30 1PY -0.01419 -0.04060 0.14325 -0.10424 0.12485 31 1PZ 0.02117 0.02605 -0.06543 -0.03027 -0.12449 32 11 C 1S 0.31615 0.32925 -0.01612 0.07256 0.21352 33 1PX 0.00070 -0.02272 0.18231 0.05141 -0.05787 34 1PY 0.03982 0.06795 -0.11718 0.11138 0.06486 35 1PZ 0.00539 0.05846 0.09853 0.03177 0.19053 36 12 H 1S -0.12242 -0.04090 -0.11562 0.23103 -0.02775 37 13 H 1S -0.13981 0.15258 -0.09411 -0.13354 0.17223 38 14 H 1S 0.15461 0.16839 -0.06451 0.10069 0.10416 39 15 O 1S 0.31525 -0.07374 -0.32434 -0.21796 -0.23228 40 1PX -0.00607 0.01693 0.07908 0.06252 0.10079 41 1PY 0.00098 -0.04314 0.02466 -0.01174 0.04706 42 1PZ -0.02634 0.02773 -0.04607 -0.02818 -0.09751 43 16 O 1S -0.08373 -0.24310 -0.18645 -0.04581 -0.21341 44 1PX 0.12540 0.14192 -0.11612 -0.04448 -0.06444 45 1PY 0.17185 0.11876 -0.27789 -0.04801 -0.13052 46 1PZ 0.09449 0.11668 -0.06994 -0.01424 0.10095 47 17 S 1S -0.20814 0.00454 0.34666 0.20734 0.26399 48 1PX -0.19769 0.07303 0.12414 0.06903 0.00261 49 1PY -0.02249 -0.17527 0.07642 -0.03443 0.07856 50 1PZ 0.02459 0.07026 -0.03673 -0.00272 -0.03212 51 1D 0 0.01541 0.01134 -0.01278 -0.00285 -0.00539 52 1D+1 -0.03381 0.02109 0.01736 0.01344 -0.00242 53 1D-1 0.01240 -0.00377 -0.00400 -0.00722 0.01463 54 1D+2 0.02762 0.01450 -0.02148 -0.01443 -0.00335 55 1D-2 0.00175 -0.02551 0.01194 -0.00637 0.00879 56 18 H 1S 0.13828 0.17869 0.00809 0.03657 0.21472 57 19 H 1S -0.11968 0.16412 -0.08370 0.03767 -0.18890 11 12 13 14 15 O O O O O Eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 1 1 C 1S 0.04049 -0.03240 0.00468 0.16903 -0.07554 2 1PX 0.23237 0.07044 -0.19027 0.19240 0.17185 3 1PY -0.16726 -0.12525 -0.21916 -0.15780 -0.13105 4 1PZ -0.03851 -0.05538 0.03266 -0.04177 0.03285 5 2 C 1S 0.03357 0.06297 0.04002 -0.15563 0.03948 6 1PX -0.04290 -0.01432 0.28512 -0.01586 -0.05064 7 1PY -0.25688 -0.15132 -0.05916 0.20953 -0.18665 8 1PZ 0.00862 -0.07691 -0.01945 0.01005 0.10816 9 3 C 1S 0.06682 0.02996 -0.05290 0.24021 -0.00068 10 1PX -0.20283 -0.05700 -0.09553 -0.11241 0.14559 11 1PY -0.07408 0.08346 0.21913 -0.03943 0.14486 12 1PZ 0.06865 -0.14522 0.09187 0.00676 0.18157 13 4 C 1S 0.06810 0.06450 -0.06234 -0.17871 0.13573 14 1PX -0.18135 -0.15377 -0.10702 0.11732 0.11782 15 1PY 0.12231 -0.03141 -0.21153 -0.14942 -0.12634 16 1PZ 0.08367 -0.16316 0.06377 -0.02185 0.10424 17 5 C 1S 0.03858 -0.00532 0.09330 0.15712 -0.03795 18 1PX 0.02197 0.05170 0.26975 0.03158 -0.09106 19 1PY 0.25995 0.11299 0.00571 0.28852 -0.05112 20 1PZ 0.02916 -0.08366 -0.01468 0.00832 0.08680 21 6 C 1S 0.03843 0.03726 -0.04110 -0.18074 0.02873 22 1PX 0.26517 0.15831 -0.17703 -0.04856 0.25158 23 1PY 0.10419 0.14061 0.23741 -0.03070 0.11478 24 1PZ -0.02723 -0.05748 0.05483 0.00391 0.02309 25 7 H 1S -0.05804 -0.05868 -0.15600 -0.14325 -0.05403 26 8 H 1S 0.20694 0.07684 -0.01290 0.26178 0.10785 27 9 H 1S 0.18176 0.13185 0.03162 -0.22681 0.15307 28 10 C 1S -0.01644 -0.08219 0.01187 -0.02108 -0.03934 29 1PX 0.26021 -0.05455 -0.08203 0.21045 -0.10966 30 1PY 0.06260 0.11495 0.21993 0.20521 -0.03515 31 1PZ 0.04478 -0.25853 0.16698 -0.08420 0.36917 32 11 C 1S -0.00199 -0.08252 -0.03515 -0.02652 -0.05990 33 1PX 0.21511 0.04224 -0.22893 -0.20736 -0.08365 34 1PY -0.12626 -0.14222 -0.26934 0.23073 0.03091 35 1PZ 0.12696 -0.41099 0.11746 0.02118 0.00697 36 12 H 1S 0.18615 0.07277 0.06733 0.28575 -0.06265 37 13 H 1S 0.20295 0.15523 -0.07095 -0.13244 0.20676 38 14 H 1S -0.06494 -0.06305 -0.23330 0.11956 -0.02288 39 15 O 1S 0.18006 -0.05429 0.06898 -0.11645 -0.27324 40 1PX -0.13693 0.07109 -0.00746 0.09304 0.26042 41 1PY 0.11128 -0.13844 0.00761 0.01881 -0.02211 42 1PZ 0.05830 -0.04911 0.15397 -0.11971 -0.23406 43 16 O 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0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.69504 42 1PZ 0.00000 1.65958 43 16 O 1S 0.00000 0.00000 1.86895 44 1PX 0.00000 0.00000 0.00000 1.59221 45 1PY 0.00000 0.00000 0.00000 0.00000 1.50318 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 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 1PZ 1.59781 47 17 S 1S 0.00000 1.84000 48 1PX 0.00000 0.00000 0.75956 49 1PY 0.00000 0.00000 0.00000 0.76049 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.06316 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D 0 0.08267 52 1D+1 0.00000 0.06926 53 1D-1 0.00000 0.00000 0.02896 54 1D+2 0.00000 0.00000 0.00000 0.06669 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.10861 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 0.86360 57 19 H 1S 0.00000 0.79209 Gross orbital populations: 1 1 1 C 1S 1.10538 2 1PX 1.02330 3 1PY 1.00375 4 1PZ 0.97841 5 2 C 1S 1.10869 6 1PX 0.98508 7 1PY 1.07188 8 1PZ 1.04103 9 3 C 1S 1.08015 10 1PX 0.91934 11 1PY 0.94678 12 1PZ 0.96074 13 4 C 1S 1.10299 14 1PX 0.97856 15 1PY 0.98152 16 1PZ 1.03927 17 5 C 1S 1.10614 18 1PX 0.97010 19 1PY 1.06331 20 1PZ 0.98388 21 6 C 1S 1.10544 22 1PX 1.05210 23 1PY 0.99097 24 1PZ 1.01858 25 7 H 1S 0.81069 26 8 H 1S 0.85399 27 9 H 1S 0.84607 28 10 C 1S 1.13508 29 1PX 1.09464 30 1PY 1.17681 31 1PZ 1.20487 32 11 C 1S 1.09755 33 1PX 0.88348 34 1PY 1.05143 35 1PZ 0.98555 36 12 H 1S 0.85088 37 13 H 1S 0.84898 38 14 H 1S 0.84572 39 15 O 1S 1.88471 40 1PX 1.46029 41 1PY 1.69504 42 1PZ 1.65958 43 16 O 1S 1.86895 44 1PX 1.59221 45 1PY 1.50318 46 1PZ 1.59781 47 17 S 1S 1.84000 48 1PX 0.75956 49 1PY 0.76049 50 1PZ 1.06316 51 1D 0 0.08267 52 1D+1 0.06926 53 1D-1 0.02896 54 1D+2 0.06669 55 1D-2 0.10861 56 18 H 1S 0.86360 57 19 H 1S 0.79209 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110839 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206676 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.907018 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.102346 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123434 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167083 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 0.810688 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853986 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846067 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611402 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.018024 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850884 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848978 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845719 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.699610 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.562152 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779398 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863603 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.792094 Mulliken charges: 1 1 C -0.110839 2 C -0.206676 3 C 0.092982 4 C -0.102346 5 C -0.123434 6 C -0.167083 7 H 0.189312 8 H 0.146014 9 H 0.153933 10 C -0.611402 11 C -0.018024 12 H 0.149116 13 H 0.151022 14 H 0.154281 15 O -0.699610 16 O -0.562152 17 S 1.220602 18 H 0.136397 19 H 0.207906 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035175 2 C -0.052743 3 C 0.092982 4 C -0.102346 5 C 0.025681 6 C -0.016061 10 C -0.214183 11 C 0.272654 15 O -0.699610 16 O -0.562152 17 S 1.220602 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0871 Y= -0.8264 Z= -0.6326 Tot= 4.2175 N-N= 3.410667420509D+02 E-N=-6.103376960628D+02 KE=-3.436847904901D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.159760 -0.937889 2 O -1.112294 -1.079594 3 O -1.071541 -0.938550 4 O -1.004083 -0.990069 5 O -0.982657 -0.936464 6 O -0.916753 -0.876758 7 O -0.870835 -0.846040 8 O -0.806704 -0.727211 9 O -0.787762 -0.760762 10 O -0.716875 -0.689344 11 O -0.653528 -0.585869 12 O -0.621494 -0.559816 13 O -0.610649 -0.550942 14 O -0.586608 -0.584601 15 O -0.563173 -0.500540 16 O -0.544525 -0.497309 17 O -0.535538 -0.492257 18 O -0.527465 -0.491687 19 O -0.518536 -0.446862 20 O -0.494398 -0.437370 21 O -0.476437 -0.434498 22 O -0.468013 -0.421064 23 O -0.456272 -0.360016 24 O -0.448989 -0.416118 25 O -0.406938 -0.292104 26 O -0.399256 -0.282677 27 O -0.366315 -0.388642 28 O -0.359074 -0.383914 29 O -0.326051 -0.275270 30 V -0.005195 -0.252428 31 V -0.002216 -0.275475 32 V 0.010353 -0.147062 33 V 0.030734 -0.158009 34 V 0.044785 -0.116267 35 V 0.083326 -0.234825 36 V 0.112776 -0.148424 37 V 0.123378 -0.197966 38 V 0.133293 -0.196823 39 V 0.156985 -0.230158 40 V 0.164072 -0.217076 41 V 0.168722 -0.170912 42 V 0.173509 -0.205782 43 V 0.175710 -0.223076 44 V 0.183136 -0.228185 45 V 0.190264 -0.240749 46 V 0.195213 -0.245289 47 V 0.199050 -0.258036 48 V 0.204284 -0.250296 49 V 0.207757 -0.123939 50 V 0.209971 -0.213517 51 V 0.213682 -0.148753 52 V 0.215012 -0.226642 53 V 0.217785 -0.228647 54 V 0.221410 -0.192293 55 V 0.230005 -0.123154 56 V 0.234150 -0.106424 57 V 0.266205 -0.030337 Total kinetic energy from orbitals=-3.436847904901D+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 0.000012206 0.000021205 0.000066597 2 6 0.000049426 0.000018418 -0.000052278 3 6 0.000000754 -0.000016771 -0.000086701 4 6 0.000013458 -0.000009384 -0.000042045 5 6 -0.000018991 -0.000011726 0.000078276 6 6 0.000015186 0.000019011 0.000132033 7 1 0.000004201 0.000042033 -0.000018033 8 1 -0.000001167 0.000003972 0.000009332 9 1 0.000007413 0.000006735 -0.000008991 10 6 -0.000020627 -0.000081115 -0.000143565 11 6 -0.000015859 -0.000020801 -0.000098493 12 1 -0.000005337 -0.000005108 0.000010970 13 1 -0.000014818 -0.000003735 0.000021602 14 1 -0.000001466 -0.000003881 -0.000010296 15 8 0.000231892 0.000128920 0.000185730 16 8 -0.000003499 -0.000076265 -0.000146970 17 16 -0.000260827 0.000007398 0.000171118 18 1 -0.000002901 0.000001277 -0.000011746 19 1 0.000010958 -0.000020184 -0.000056541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260827 RMS 0.000074925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320820 RMS 0.000099208 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 0.06437 0.06663 0.06840 Eigenvalues --- 0.07360 0.10011 0.11109 0.11498 0.11780 Eigenvalues --- 0.14865 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19113 0.22000 0.22278 0.22784 0.23267 Eigenvalues --- 0.23754 0.24631 0.31243 0.32388 0.32738 Eigenvalues --- 0.32946 0.33006 0.33073 0.34875 0.34892 Eigenvalues --- 0.34983 0.35008 0.36472 0.39020 0.40295 Eigenvalues --- 0.41554 0.44307 0.45352 0.45854 0.46128 Eigenvalues --- 0.89988 RFO step: Lambda=-4.13936251D-05 EMin= 7.99403757D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01065626 RMS(Int)= 0.00007047 Iteration 2 RMS(Cart)= 0.00008593 RMS(Int)= 0.00001069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63807 0.00001 0.00000 -0.00002 -0.00002 2.63805 R2 2.64450 -0.00001 0.00000 -0.00016 -0.00016 2.64433 R3 2.05850 0.00000 0.00000 -0.00001 -0.00001 2.05849 R4 2.65411 0.00003 0.00000 0.00017 0.00017 2.65428 R5 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R6 2.66295 -0.00002 0.00000 0.00029 0.00029 2.66323 R7 2.80191 0.00003 0.00000 0.00050 0.00050 2.80241 R8 2.64592 -0.00006 0.00000 -0.00009 -0.00009 2.64583 R9 2.83924 0.00001 0.00000 -0.00019 -0.00019 2.83906 R10 2.63922 -0.00004 0.00000 -0.00019 -0.00019 2.63903 R11 2.05878 -0.00001 0.00000 -0.00002 -0.00002 2.05876 R12 2.05702 -0.00002 0.00000 -0.00005 -0.00005 2.05697 R13 2.08923 -0.00004 0.00000 -0.00011 -0.00011 2.08912 R14 3.48227 -0.00007 0.00000 -0.00008 -0.00009 3.48218 R15 2.10140 -0.00006 0.00000 -0.00018 -0.00018 2.10122 R16 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 R17 2.70734 0.00000 0.00000 -0.00022 -0.00022 2.70712 R18 2.09146 -0.00001 0.00000 -0.00003 -0.00003 2.09143 R19 2.76638 -0.00006 0.00000 -0.00007 -0.00007 2.76631 R20 3.17775 -0.00007 0.00000 -0.00047 -0.00047 3.17728 A1 2.09869 0.00001 0.00000 -0.00001 -0.00001 2.09868 A2 2.09185 0.00000 0.00000 0.00002 0.00002 2.09186 A3 2.09265 -0.00001 0.00000 0.00000 0.00000 2.09264 A4 2.09760 -0.00002 0.00000 0.00035 0.00035 2.09795 A5 2.09095 0.00000 0.00000 -0.00024 -0.00024 2.09071 A6 2.09462 0.00002 0.00000 -0.00014 -0.00014 2.09448 A7 2.08427 -0.00003 0.00000 -0.00055 -0.00055 2.08371 A8 2.10592 0.00020 0.00000 -0.00078 -0.00077 2.10516 A9 2.09284 -0.00018 0.00000 0.00122 0.00119 2.09404 A10 2.09510 0.00003 0.00000 0.00008 0.00009 2.09519 A11 2.07302 0.00003 0.00000 0.00132 0.00130 2.07432 A12 2.11421 -0.00007 0.00000 -0.00132 -0.00131 2.11291 A13 2.09698 0.00001 0.00000 0.00027 0.00026 2.09724 A14 2.09428 -0.00001 0.00000 -0.00017 -0.00017 2.09411 A15 2.09192 0.00000 0.00000 -0.00009 -0.00009 2.09184 A16 2.09366 0.00000 0.00000 -0.00019 -0.00019 2.09347 A17 2.09493 0.00001 0.00000 0.00011 0.00011 2.09504 A18 2.09458 0.00000 0.00000 0.00007 0.00007 2.09465 A19 1.96748 0.00006 0.00000 0.00021 0.00021 1.96769 A20 1.96009 0.00022 0.00000 0.00346 0.00342 1.96351 A21 1.92628 -0.00018 0.00000 -0.00176 -0.00175 1.92454 A22 1.87644 -0.00001 0.00000 0.00037 0.00039 1.87683 A23 1.82643 0.00003 0.00000 -0.00058 -0.00059 1.82584 A24 1.90115 -0.00014 0.00000 -0.00203 -0.00203 1.89912 A25 1.97920 -0.00004 0.00000 -0.00041 -0.00040 1.97880 A26 1.90005 0.00028 0.00000 0.00156 0.00154 1.90159 A27 1.96488 -0.00007 0.00000 -0.00021 -0.00022 1.96467 A28 1.79411 -0.00001 0.00000 0.00042 0.00043 1.79455 A29 1.90251 0.00002 0.00000 -0.00021 -0.00021 1.90230 A30 1.91501 -0.00017 0.00000 -0.00113 -0.00112 1.91389 A31 2.09280 -0.00024 0.00000 -0.00130 -0.00134 2.09145 A32 1.80587 -0.00020 0.00000 -0.00148 -0.00147 1.80439 A33 1.77244 0.00009 0.00000 0.00075 0.00068 1.77313 A34 1.91551 -0.00007 0.00000 -0.00208 -0.00207 1.91344 D1 -0.00297 -0.00004 0.00000 -0.00174 -0.00174 -0.00471 D2 -3.13815 0.00005 0.00000 0.00294 0.00294 -3.13520 D3 3.13812 -0.00006 0.00000 -0.00286 -0.00287 3.13526 D4 0.00294 0.00003 0.00000 0.00182 0.00182 0.00476 D5 -0.00740 -0.00004 0.00000 -0.00189 -0.00189 -0.00929 D6 3.13960 -0.00001 0.00000 -0.00067 -0.00067 3.13893 D7 3.13469 -0.00002 0.00000 -0.00076 -0.00076 3.13393 D8 -0.00149 0.00001 0.00000 0.00045 0.00045 -0.00104 D9 0.01070 0.00009 0.00000 0.00423 0.00424 0.01494 D10 -3.11207 0.00019 0.00000 0.01087 0.01087 -3.10120 D11 -3.13732 0.00000 0.00000 -0.00046 -0.00046 -3.13778 D12 0.02309 0.00010 0.00000 0.00617 0.00617 0.02926 D13 -0.00817 -0.00006 0.00000 -0.00314 -0.00314 -0.01131 D14 3.08951 -0.00002 0.00000 -0.00115 -0.00115 3.08836 D15 3.11475 -0.00016 0.00000 -0.00975 -0.00975 3.10500 D16 -0.07076 -0.00012 0.00000 -0.00776 -0.00776 -0.07852 D17 -0.26570 -0.00004 0.00000 -0.00991 -0.00992 -0.27562 D18 -2.38859 -0.00024 0.00000 -0.01313 -0.01315 -2.40174 D19 1.76956 -0.00009 0.00000 -0.01166 -0.01166 1.75790 D20 2.89480 0.00006 0.00000 -0.00323 -0.00323 2.89157 D21 0.77191 -0.00014 0.00000 -0.00645 -0.00646 0.76545 D22 -1.35312 0.00001 0.00000 -0.00498 -0.00498 -1.35810 D23 -0.00212 -0.00002 0.00000 -0.00045 -0.00045 -0.00257 D24 3.13592 0.00003 0.00000 0.00171 0.00171 3.13763 D25 -3.09874 -0.00006 0.00000 -0.00256 -0.00255 -3.10129 D26 0.03930 -0.00001 0.00000 -0.00040 -0.00040 0.03890 D27 -2.86100 -0.00001 0.00000 0.00818 0.00818 -2.85282 D28 -0.87555 0.00012 0.00000 0.00944 0.00944 -0.86610 D29 1.25185 0.00005 0.00000 0.00896 0.00896 1.26081 D30 0.23618 0.00003 0.00000 0.01023 0.01023 0.24641 D31 2.22163 0.00016 0.00000 0.01149 0.01149 2.23312 D32 -1.93416 0.00009 0.00000 0.01102 0.01101 -1.92314 D33 0.00993 0.00007 0.00000 0.00297 0.00298 0.01290 D34 -3.13708 0.00004 0.00000 0.00176 0.00176 -3.13532 D35 -3.12812 0.00002 0.00000 0.00082 0.00083 -3.12729 D36 0.00807 -0.00001 0.00000 -0.00039 -0.00039 0.00768 D37 -2.51320 0.00031 0.00000 0.01954 0.01955 -2.49365 D38 -0.52692 0.00021 0.00000 0.01707 0.01707 -0.50985 D39 1.59591 0.00009 0.00000 0.01671 0.01671 1.61262 D40 -2.70099 -0.00001 0.00000 0.01423 0.01423 -2.68676 D41 -0.37389 0.00013 0.00000 0.01818 0.01818 -0.35571 D42 1.61239 0.00003 0.00000 0.01571 0.01570 1.62809 D43 1.06429 -0.00002 0.00000 0.00587 0.00586 1.07015 D44 -3.11526 0.00005 0.00000 0.00635 0.00634 -3.10892 D45 -1.09311 0.00000 0.00000 0.00584 0.00584 -1.08727 D46 -0.36397 -0.00012 0.00000 -0.01665 -0.01665 -0.38062 D47 1.53888 -0.00032 0.00000 -0.01868 -0.01869 1.52019 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.064042 0.001800 NO RMS Displacement 0.010653 0.001200 NO Predicted change in Energy=-2.085468D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999168 -1.055320 -0.159559 2 6 0 1.709864 -1.556267 0.029013 3 6 0 0.633062 -0.677559 0.232049 4 6 0 0.864164 0.712670 0.225320 5 6 0 2.159632 1.207023 0.031171 6 6 0 3.226815 0.325345 -0.153254 7 1 0 -0.835689 -2.268603 0.217810 8 1 0 3.831064 -1.742132 -0.310630 9 1 0 1.542206 -2.631576 0.028690 10 6 0 -0.731488 -1.200707 0.484090 11 6 0 -0.306188 1.642807 0.374380 12 1 0 2.336559 2.281975 0.022457 13 1 0 4.233891 0.712178 -0.298145 14 1 0 -0.080953 2.685289 0.071532 15 8 0 -3.148754 -0.229185 0.498264 16 8 0 -1.328437 1.256527 -0.551895 17 16 0 -2.025585 -0.269359 -0.439710 18 1 0 -0.717163 1.647037 1.401972 19 1 0 -0.965747 -1.158271 1.570222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395998 0.000000 3 C 2.427862 1.404583 0.000000 4 C 2.798600 2.429366 1.409322 0.000000 5 C 2.420618 2.799655 2.433601 1.400113 0.000000 6 C 1.399321 2.423804 2.807460 2.423935 1.396513 7 H 4.039875 2.650077 2.165376 3.431842 4.592031 8 H 1.089305 2.156245 3.413947 3.887904 3.407056 9 H 2.154705 1.088300 2.164735 3.417950 3.887937 10 C 3.788563 2.508729 1.482972 2.504811 3.789575 11 C 4.300042 3.797081 2.507299 1.502364 2.527443 12 H 3.407303 3.889073 3.421209 2.161439 1.089450 13 H 2.160509 3.409338 3.895952 3.410144 2.157747 14 H 4.851052 4.604306 3.441559 2.192743 2.684608 15 O 6.237962 5.058410 3.817596 4.130992 5.519042 16 O 4.922065 4.180974 2.864042 2.389005 3.536813 17 S 5.093560 3.978620 2.772416 3.123667 4.462900 18 H 4.853064 4.246956 2.931821 2.181318 3.216933 19 H 4.327042 3.113298 2.139622 2.942406 4.210854 6 7 8 9 10 6 C 0.000000 7 H 4.834273 0.000000 8 H 2.159710 4.725992 0.000000 9 H 3.407989 2.412862 2.478935 0.000000 10 C 4.289896 1.105515 4.662789 2.724786 0.000000 11 C 3.807390 3.950191 5.389241 4.669734 2.877237 12 H 2.156810 5.550592 4.305570 4.977350 4.664235 13 H 1.088501 5.903550 2.487180 4.304960 5.378291 14 H 4.069545 5.013189 5.920472 5.559274 3.961612 15 O 6.432718 3.096473 7.187571 5.291227 2.605231 16 O 4.666512 3.641673 5.972488 4.867752 2.732693 17 S 5.293717 2.417676 6.040369 4.304486 1.842689 18 H 4.440784 4.092496 5.925019 5.029630 2.992050 19 H 4.769598 1.754643 5.185354 3.291926 1.111918 11 12 13 14 15 11 C 0.000000 12 H 2.741623 0.000000 13 H 4.683021 2.483328 0.000000 14 H 1.108700 2.451414 4.758961 0.000000 15 O 3.405860 6.051526 7.484910 4.252959 0.000000 16 O 1.432547 3.848846 5.594659 1.996557 2.573660 17 S 2.697304 5.074564 6.337547 3.573920 1.463870 18 H 1.106735 3.410487 5.317641 1.803552 3.201489 19 H 3.116263 5.013590 5.833148 4.219228 2.603424 16 17 18 19 16 O 0.000000 17 S 1.681347 0.000000 18 H 2.084167 2.962488 0.000000 19 H 3.235147 2.439928 2.821322 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.984793 -0.944835 -0.183927 2 6 0 1.711851 -1.496001 -0.026942 3 6 0 0.603480 -0.662458 0.195713 4 6 0 0.786474 0.734206 0.240780 5 6 0 2.065857 1.279197 0.078054 6 6 0 3.164543 0.441693 -0.126211 7 1 0 -0.809237 -2.301250 0.109434 8 1 0 3.841299 -1.596952 -0.350441 9 1 0 1.581448 -2.575710 -0.067207 10 6 0 -0.744490 -1.240645 0.414537 11 6 0 -0.416657 1.617851 0.410330 12 1 0 2.205620 2.359190 0.109373 13 1 0 4.158971 0.867671 -0.246588 14 1 0 -0.224734 2.677605 0.147076 15 8 0 -3.193899 -0.353460 0.437531 16 8 0 -1.416215 1.230289 -0.539866 17 16 0 -2.061260 -0.321577 -0.489308 18 1 0 -0.837158 1.571204 1.433005 19 1 0 -0.990257 -1.245189 1.498944 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4215214 0.6898801 0.5680302 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 341.0682550802 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Diels Alder 2\exo\exo_product_pm6_final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000157 -0.000225 -0.000290 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) = -0.789047696751E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-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 0.000009276 -0.000026133 0.000019192 2 6 0.000007427 0.000000002 0.000253030 3 6 -0.000008736 0.000091680 0.000120362 4 6 -0.000137114 -0.000201954 -0.000144257 5 6 0.000005540 0.000054815 0.000168738 6 6 0.000042760 0.000008144 -0.000076745 7 1 0.000042812 0.000060747 -0.000123642 8 1 -0.000008240 -0.000003564 -0.000023955 9 1 -0.000017808 -0.000002155 -0.000119807 10 6 0.000050528 0.000024488 -0.000378890 11 6 -0.000082328 0.000020436 0.000044094 12 1 -0.000000381 0.000011879 -0.000030105 13 1 0.000002685 -0.000001478 0.000040822 14 1 -0.000016868 -0.000000257 -0.000048050 15 8 -0.000063741 0.000056903 0.000245862 16 8 0.000102417 -0.000149389 -0.000303469 17 16 0.000026450 0.000045824 0.000128196 18 1 0.000031237 0.000026107 0.000098858 19 1 0.000014083 -0.000016093 0.000129766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378890 RMS 0.000106441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208003 RMS 0.000068854 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= -3.36D-05 DEPred=-2.09D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 6.31D-02 DXNew= 5.0454D-01 1.8917D-01 Trust test= 1.61D+00 RLast= 6.31D-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 0.07010 Eigenvalues --- 0.07517 0.10064 0.11100 0.11508 0.11829 Eigenvalues --- 0.14871 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.19205 0.22000 0.22203 0.22792 0.23174 Eigenvalues --- 0.23669 0.24661 0.31269 0.32504 0.32738 Eigenvalues --- 0.32954 0.33070 0.33511 0.34878 0.34892 Eigenvalues --- 0.34984 0.35010 0.36487 0.39018 0.40415 Eigenvalues --- 0.41667 0.44339 0.45370 0.45859 0.46142 Eigenvalues --- 0.90469 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.36564814D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.67044 -1.67044 Iteration 1 RMS(Cart)= 0.02673776 RMS(Int)= 0.00046184 Iteration 2 RMS(Cart)= 0.00054451 RMS(Int)= 0.00011004 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00011004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63805 0.00001 -0.00003 -0.00004 -0.00005 2.63801 R2 2.64433 0.00003 -0.00027 0.00006 -0.00017 2.64416 R3 2.05849 0.00000 -0.00002 0.00001 -0.00002 2.05847 R4 2.65428 -0.00002 0.00028 -0.00009 0.00017 2.65444 R5 2.05659 0.00000 -0.00004 0.00006 0.00002 2.05661 R6 2.66323 -0.00015 0.00048 -0.00042 0.00004 2.66327 R7 2.80241 -0.00016 0.00083 -0.00060 0.00023 2.80264 R8 2.64583 0.00004 -0.00015 0.00042 0.00025 2.64608 R9 2.83906 0.00003 -0.00031 -0.00014 -0.00042 2.83864 R10 2.63903 0.00005 -0.00032 0.00029 -0.00001 2.63901 R11 2.05876 0.00001 -0.00003 0.00011 0.00008 2.05884 R12 2.05697 0.00000 -0.00009 0.00002 -0.00007 2.05690 R13 2.08912 -0.00003 -0.00019 -0.00017 -0.00036 2.08876 R14 3.48218 -0.00013 -0.00015 -0.00084 -0.00105 3.48113 R15 2.10122 0.00012 -0.00030 0.00117 0.00087 2.10209 R16 2.09514 0.00001 -0.00001 0.00008 0.00007 2.09521 R17 2.70712 0.00006 -0.00036 -0.00003 -0.00034 2.70679 R18 2.09143 0.00008 -0.00005 0.00068 0.00063 2.09205 R19 2.76631 0.00021 -0.00012 0.00068 0.00056 2.76688 R20 3.17728 -0.00008 -0.00078 -0.00090 -0.00170 3.17559 A1 2.09868 -0.00001 -0.00002 -0.00021 -0.00022 2.09846 A2 2.09186 0.00000 0.00003 -0.00001 0.00001 2.09188 A3 2.09264 0.00001 -0.00001 0.00022 0.00021 2.09285 A4 2.09795 -0.00001 0.00058 0.00049 0.00101 2.09896 A5 2.09071 0.00000 -0.00041 -0.00020 -0.00058 2.09012 A6 2.09448 0.00001 -0.00023 -0.00020 -0.00041 2.09407 A7 2.08371 0.00005 -0.00092 -0.00010 -0.00100 2.08272 A8 2.10516 0.00003 -0.00128 -0.00243 -0.00353 2.10163 A9 2.09404 -0.00009 0.00199 0.00259 0.00431 2.09834 A10 2.09519 0.00000 0.00015 -0.00019 -0.00002 2.09516 A11 2.07432 0.00005 0.00216 0.00187 0.00382 2.07813 A12 2.11291 -0.00005 -0.00218 -0.00174 -0.00373 2.10918 A13 2.09724 -0.00001 0.00043 0.00030 0.00068 2.09792 A14 2.09411 0.00001 -0.00028 -0.00008 -0.00033 2.09378 A15 2.09184 0.00000 -0.00015 -0.00023 -0.00035 2.09148 A16 2.09347 -0.00002 -0.00032 -0.00027 -0.00058 2.09289 A17 2.09504 0.00001 0.00019 0.00014 0.00032 2.09536 A18 2.09465 0.00001 0.00012 0.00014 0.00025 2.09491 A19 1.96769 -0.00001 0.00036 -0.00226 -0.00181 1.96588 A20 1.96351 0.00018 0.00572 0.00482 0.01013 1.97365 A21 1.92454 -0.00015 -0.00292 -0.00169 -0.00450 1.92004 A22 1.87683 -0.00004 0.00065 -0.00126 -0.00044 1.87639 A23 1.82584 0.00006 -0.00098 0.00079 -0.00025 1.82559 A24 1.89912 -0.00006 -0.00339 -0.00066 -0.00398 1.89514 A25 1.97880 -0.00001 -0.00067 -0.00084 -0.00141 1.97740 A26 1.90159 0.00008 0.00257 -0.00051 0.00186 1.90346 A27 1.96467 -0.00004 -0.00036 0.00043 0.00006 1.96472 A28 1.79455 -0.00002 0.00072 -0.00121 -0.00041 1.79413 A29 1.90230 0.00001 -0.00036 0.00002 -0.00035 1.90195 A30 1.91389 0.00000 -0.00187 0.00208 0.00027 1.91415 A31 2.09145 -0.00015 -0.00225 -0.00160 -0.00425 2.08720 A32 1.80439 -0.00007 -0.00246 0.00008 -0.00228 1.80212 A33 1.77313 0.00003 0.00114 0.00115 0.00165 1.77477 A34 1.91344 0.00002 -0.00346 0.00002 -0.00332 1.91012 D1 -0.00471 0.00001 -0.00291 0.00289 -0.00003 -0.00475 D2 -3.13520 -0.00005 0.00492 -0.00718 -0.00227 -3.13747 D3 3.13526 0.00002 -0.00479 0.00489 0.00010 3.13535 D4 0.00476 -0.00003 0.00304 -0.00518 -0.00214 0.00262 D5 -0.00929 -0.00001 -0.00315 -0.00069 -0.00385 -0.01314 D6 3.13893 -0.00002 -0.00112 -0.00189 -0.00301 3.13593 D7 3.13393 -0.00002 -0.00128 -0.00269 -0.00398 3.12995 D8 -0.00104 -0.00003 0.00076 -0.00389 -0.00314 -0.00417 D9 0.01494 0.00001 0.00708 -0.00130 0.00580 0.02074 D10 -3.10120 0.00002 0.01815 -0.00411 0.01401 -3.08719 D11 -3.13778 0.00007 -0.00077 0.00879 0.00804 -3.12973 D12 0.02926 0.00007 0.01030 0.00598 0.01625 0.04551 D13 -0.01131 -0.00003 -0.00525 -0.00247 -0.00774 -0.01905 D14 3.08836 -0.00002 -0.00192 -0.00405 -0.00601 3.08235 D15 3.10500 -0.00003 -0.01629 0.00025 -0.01605 3.08895 D16 -0.07852 -0.00002 -0.01296 -0.00133 -0.01431 -0.09283 D17 -0.27562 -0.00003 -0.01657 -0.01122 -0.02786 -0.30348 D18 -2.40174 -0.00011 -0.02196 -0.01148 -0.03356 -2.43530 D19 1.75790 -0.00005 -0.01948 -0.01275 -0.03220 1.72570 D20 2.89157 -0.00003 -0.00540 -0.01401 -0.01950 2.87207 D21 0.76545 -0.00011 -0.01079 -0.01427 -0.02520 0.74025 D22 -1.35810 -0.00005 -0.00831 -0.01553 -0.02384 -1.38194 D23 -0.00257 0.00003 -0.00075 0.00468 0.00393 0.00137 D24 3.13763 0.00000 0.00285 -0.00116 0.00169 3.13932 D25 -3.10129 0.00001 -0.00426 0.00621 0.00198 -3.09931 D26 0.03890 -0.00001 -0.00067 0.00037 -0.00026 0.03864 D27 -2.85282 0.00003 0.01366 0.00852 0.02222 -2.83060 D28 -0.86610 0.00004 0.01577 0.00624 0.02208 -0.84403 D29 1.26081 0.00007 0.01497 0.00882 0.02376 1.28457 D30 0.24641 0.00005 0.01709 0.00696 0.02406 0.27047 D31 2.23312 0.00006 0.01920 0.00468 0.02392 2.25704 D32 -1.92314 0.00008 0.01840 0.00726 0.02560 -1.89754 D33 0.01290 -0.00001 0.00497 -0.00310 0.00189 0.01479 D34 -3.13532 0.00000 0.00294 -0.00190 0.00104 -3.13427 D35 -3.12729 0.00002 0.00138 0.00273 0.00413 -3.12316 D36 0.00768 0.00002 -0.00065 0.00393 0.00329 0.01096 D37 -2.49365 0.00016 0.03266 0.02304 0.05577 -2.43788 D38 -0.50985 0.00017 0.02851 0.02349 0.05202 -0.45783 D39 1.61262 0.00007 0.02791 0.02359 0.05154 1.66416 D40 -2.68676 0.00009 0.02377 0.02404 0.04779 -2.63898 D41 -0.35571 0.00004 0.03037 0.02363 0.05397 -0.30174 D42 1.62809 0.00006 0.02623 0.02408 0.05022 1.67831 D43 1.07015 0.00002 0.00978 0.00868 0.01831 1.08845 D44 -3.10892 0.00002 0.01059 0.00683 0.01733 -3.09159 D45 -1.08727 0.00002 0.00975 0.00712 0.01684 -1.07043 D46 -0.38062 -0.00015 -0.02781 -0.02165 -0.04941 -0.43003 D47 1.52019 -0.00020 -0.03122 -0.02105 -0.05234 1.46785 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.158444 0.001800 NO RMS Displacement 0.026712 0.001200 NO Predicted change in Energy=-3.882820D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.000653 -1.053931 -0.151413 2 6 0 1.709452 -1.555846 0.020694 3 6 0 0.629753 -0.679324 0.218336 4 6 0 0.859898 0.711098 0.215795 5 6 0 2.157777 1.206543 0.040494 6 6 0 3.228043 0.326587 -0.133970 7 1 0 -0.834848 -2.272038 0.180755 8 1 0 3.833978 -1.739887 -0.298381 9 1 0 1.542011 -2.631141 0.009615 10 6 0 -0.731966 -1.210242 0.470149 11 6 0 -0.309209 1.644608 0.350636 12 1 0 2.333912 2.281694 0.036619 13 1 0 4.236759 0.714602 -0.263174 14 1 0 -0.081894 2.681249 0.029690 15 8 0 -3.125784 -0.194825 0.582109 16 8 0 -1.334317 1.245998 -0.566940 17 16 0 -2.048642 -0.266642 -0.407029 18 1 0 -0.718079 1.667720 1.379173 19 1 0 -0.951075 -1.194350 1.560618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395973 0.000000 3 C 2.428623 1.404671 0.000000 4 C 2.798750 2.428752 1.409343 0.000000 5 C 2.420126 2.798603 2.433717 1.400245 0.000000 6 C 1.399229 2.423550 2.808396 2.424519 1.396506 7 H 4.037969 2.648021 2.164072 3.431107 4.590861 8 H 1.089296 2.156222 3.414506 3.888040 3.406748 9 H 2.154335 1.088310 2.164571 3.417360 3.886893 10 C 3.787244 2.506386 1.483092 2.508042 3.791578 11 C 4.299925 3.798257 2.509943 1.502144 2.524700 12 H 3.406801 3.888048 3.421229 2.161387 1.089490 13 H 2.160592 3.409222 3.896841 3.410662 2.157866 14 H 4.846283 4.600214 3.440274 2.191599 2.681604 15 O 6.229715 5.054411 3.804094 4.103724 5.493014 16 O 4.924866 4.178537 2.860262 2.390267 3.544751 17 S 5.116693 3.996031 2.781221 3.131053 4.479343 18 H 4.855826 4.257904 2.944963 2.181418 3.205510 19 H 4.308935 3.095230 2.136817 2.952779 4.211891 6 7 8 9 10 6 C 0.000000 7 H 4.833115 0.000000 8 H 2.159746 4.723420 0.000000 9 H 3.407562 2.409918 2.478369 0.000000 10 C 4.290510 1.105326 4.660366 2.720665 0.000000 11 C 3.805808 3.955411 5.389066 4.671760 2.888455 12 H 2.156621 5.549621 4.305292 4.976323 4.667030 13 H 1.088465 5.902397 2.487566 4.304658 5.378756 14 H 4.065329 5.012466 5.915076 5.555084 3.969924 15 O 6.415276 3.118379 7.183368 5.296385 2.602685 16 O 4.674175 3.631129 5.974857 4.861881 2.733403 17 S 5.316944 2.416692 6.065268 4.319402 1.842134 18 H 4.433973 4.119652 5.928507 5.046177 3.018142 19 H 4.759192 1.754691 5.162385 3.268861 1.112377 11 12 13 14 15 11 C 0.000000 12 H 2.736891 0.000000 13 H 4.680545 2.483240 0.000000 14 H 1.108740 2.448634 4.754391 0.000000 15 O 3.371971 6.019883 7.466499 4.224008 0.000000 16 O 1.432369 3.859126 5.604601 1.996116 2.570144 17 S 2.693057 5.088970 6.363160 3.570558 1.464167 18 H 1.107067 3.390289 5.306237 1.803629 3.146654 19 H 3.152100 5.019621 5.820991 4.256699 2.585709 16 17 18 19 16 O 0.000000 17 S 1.680450 0.000000 18 H 2.084455 2.950029 0.000000 19 H 3.260165 2.436581 2.877265 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.992955 -0.936464 -0.172307 2 6 0 1.719041 -1.491990 -0.040874 3 6 0 0.604519 -0.664332 0.173420 4 6 0 0.782503 0.732622 0.229002 5 6 0 2.063377 1.282060 0.094232 6 6 0 3.168263 0.449705 -0.097191 7 1 0 -0.798765 -2.307115 0.049872 8 1 0 3.853429 -1.584915 -0.332502 9 1 0 1.592124 -2.571431 -0.096720 10 6 0 -0.739943 -1.254577 0.382212 11 6 0 -0.422565 1.616389 0.381334 12 1 0 2.199207 2.362271 0.135273 13 1 0 4.163549 0.879399 -0.194784 14 1 0 -0.229490 2.672616 0.104910 15 8 0 -3.171459 -0.333184 0.495080 16 8 0 -1.418435 1.217065 -0.567594 17 16 0 -2.077950 -0.325992 -0.478559 18 1 0 -0.847098 1.583591 1.403240 19 1 0 -0.975511 -1.290060 1.468781 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255131 0.6888847 0.5675376 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 341.0977426510 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Diels Alder 2\exo\exo_product_pm6_final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000465 -0.000519 -0.000744 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) = -0.789507914608E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-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 -0.000013167 -0.000057098 -0.000023211 2 6 0.000088089 -0.000115883 0.000035121 3 6 0.000027510 0.000448182 0.000295084 4 6 -0.000139507 -0.000372710 -0.000139756 5 6 0.000099234 0.000023546 -0.000148576 6 6 -0.000033738 0.000050367 -0.000077968 7 1 -0.000000479 -0.000041918 -0.000264309 8 1 -0.000007831 0.000001963 0.000011897 9 1 0.000016216 -0.000027422 0.000039021 10 6 -0.000117862 0.000088959 -0.000287686 11 6 -0.000091815 0.000206798 0.000319970 12 1 0.000021724 -0.000003313 0.000042596 13 1 -0.000004445 -0.000000056 0.000030293 14 1 -0.000006938 0.000069682 -0.000020108 15 8 -0.000403347 -0.000061062 0.000283577 16 8 0.000130968 -0.000288749 -0.000331523 17 16 0.000375434 0.000105007 -0.000036365 18 1 0.000041155 -0.000009801 0.000025720 19 1 0.000018800 -0.000016491 0.000246222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448182 RMS 0.000164932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000485309 RMS 0.000087507 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= -4.60D-05 DEPred=-3.88D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 5.0454D-01 5.3372D-01 Trust test= 1.19D+00 RLast= 1.78D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00168 0.01365 0.01520 0.01666 0.02066 Eigenvalues --- 0.02100 0.02110 0.02114 0.02119 0.02129 Eigenvalues --- 0.02466 0.04140 0.06422 0.06694 0.07137 Eigenvalues --- 0.07730 0.10150 0.11173 0.11522 0.11866 Eigenvalues --- 0.14895 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.19475 0.22000 0.22281 0.22854 0.23116 Eigenvalues --- 0.23765 0.24752 0.31314 0.32578 0.32750 Eigenvalues --- 0.32955 0.33104 0.33558 0.34878 0.34892 Eigenvalues --- 0.34984 0.35011 0.36575 0.38992 0.40426 Eigenvalues --- 0.41664 0.44436 0.45408 0.45868 0.46143 Eigenvalues --- 0.90833 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.96108313D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35714 -0.58895 0.23181 Iteration 1 RMS(Cart)= 0.01027804 RMS(Int)= 0.00007513 Iteration 2 RMS(Cart)= 0.00008331 RMS(Int)= 0.00003295 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63801 -0.00004 -0.00001 -0.00013 -0.00013 2.63787 R2 2.64416 0.00003 -0.00002 -0.00003 -0.00004 2.64412 R3 2.05847 -0.00001 0.00000 -0.00004 -0.00004 2.05843 R4 2.65444 0.00015 0.00002 0.00055 0.00056 2.65500 R5 2.05661 0.00002 0.00001 0.00007 0.00008 2.05669 R6 2.66327 -0.00024 -0.00005 -0.00032 -0.00038 2.66289 R7 2.80264 0.00000 -0.00003 0.00064 0.00060 2.80324 R8 2.64608 0.00012 0.00011 0.00025 0.00036 2.64644 R9 2.83864 0.00011 -0.00011 0.00026 0.00017 2.83882 R10 2.63901 -0.00002 0.00004 -0.00022 -0.00018 2.63884 R11 2.05884 0.00000 0.00003 -0.00003 0.00000 2.05884 R12 2.05690 -0.00001 -0.00001 -0.00005 -0.00006 2.05684 R13 2.08876 0.00011 -0.00010 0.00044 0.00033 2.08910 R14 3.48113 -0.00016 -0.00035 -0.00057 -0.00095 3.48018 R15 2.10209 0.00024 0.00035 0.00067 0.00102 2.10311 R16 2.09521 0.00007 0.00003 0.00026 0.00029 2.09551 R17 2.70679 0.00016 -0.00007 0.00023 0.00018 2.70696 R18 2.09205 0.00001 0.00023 -0.00011 0.00012 2.09217 R19 2.76688 0.00049 0.00022 0.00055 0.00077 2.76765 R20 3.17559 -0.00005 -0.00050 -0.00042 -0.00092 3.17467 A1 2.09846 -0.00003 -0.00007 -0.00011 -0.00018 2.09828 A2 2.09188 0.00001 0.00000 0.00004 0.00004 2.09192 A3 2.09285 0.00002 0.00007 0.00006 0.00013 2.09298 A4 2.09896 -0.00002 0.00028 0.00011 0.00038 2.09934 A5 2.09012 0.00000 -0.00015 -0.00020 -0.00035 2.08978 A6 2.09407 0.00002 -0.00011 0.00007 -0.00004 2.09403 A7 2.08272 0.00006 -0.00023 -0.00010 -0.00032 2.08240 A8 2.10163 -0.00014 -0.00108 -0.00121 -0.00222 2.09941 A9 2.09834 0.00008 0.00126 0.00136 0.00255 2.10090 A10 2.09516 -0.00003 -0.00003 -0.00009 -0.00011 2.09505 A11 2.07813 0.00003 0.00106 0.00055 0.00155 2.07969 A12 2.10918 0.00000 -0.00103 -0.00045 -0.00143 2.10775 A13 2.09792 0.00001 0.00018 0.00017 0.00034 2.09826 A14 2.09378 0.00001 -0.00008 0.00003 -0.00005 2.09373 A15 2.09148 -0.00002 -0.00011 -0.00018 -0.00028 2.09120 A16 2.09289 0.00001 -0.00016 0.00002 -0.00013 2.09276 A17 2.09536 0.00000 0.00009 0.00003 0.00012 2.09548 A18 2.09491 -0.00001 0.00007 -0.00005 0.00002 2.09493 A19 1.96588 -0.00003 -0.00070 -0.00104 -0.00170 1.96419 A20 1.97365 0.00001 0.00283 0.00145 0.00414 1.97779 A21 1.92004 -0.00003 -0.00120 -0.00020 -0.00137 1.91867 A22 1.87639 -0.00007 -0.00025 -0.00151 -0.00170 1.87469 A23 1.82559 0.00008 0.00005 0.00095 0.00098 1.82658 A24 1.89514 0.00006 -0.00095 0.00033 -0.00060 1.89455 A25 1.97740 0.00004 -0.00041 0.00030 -0.00008 1.97731 A26 1.90346 -0.00019 0.00031 -0.00120 -0.00094 1.90252 A27 1.96472 0.00003 0.00007 0.00012 0.00018 1.96490 A28 1.79413 0.00004 -0.00025 0.00025 0.00002 1.79415 A29 1.90195 -0.00001 -0.00008 0.00018 0.00010 1.90205 A30 1.91415 0.00010 0.00035 0.00037 0.00074 1.91489 A31 2.08720 0.00007 -0.00121 -0.00038 -0.00170 2.08550 A32 1.80212 0.00007 -0.00047 0.00046 0.00002 1.80214 A33 1.77477 -0.00003 0.00043 0.00046 0.00069 1.77546 A34 1.91012 0.00013 -0.00070 0.00118 0.00051 1.91063 D1 -0.00475 0.00000 0.00039 -0.00135 -0.00096 -0.00570 D2 -3.13747 -0.00002 -0.00149 0.00181 0.00032 -3.13715 D3 3.13535 0.00000 0.00070 -0.00220 -0.00150 3.13385 D4 0.00262 -0.00001 -0.00119 0.00096 -0.00022 0.00240 D5 -0.01314 0.00002 -0.00094 0.00062 -0.00031 -0.01346 D6 3.13593 -0.00001 -0.00092 -0.00084 -0.00176 3.13416 D7 3.12995 0.00002 -0.00124 0.00148 0.00023 3.13018 D8 -0.00417 -0.00002 -0.00122 0.00001 -0.00122 -0.00539 D9 0.02074 -0.00003 0.00109 0.00038 0.00147 0.02222 D10 -3.08719 -0.00011 0.00248 -0.00144 0.00105 -3.08615 D11 -3.12973 -0.00001 0.00298 -0.00279 0.00019 -3.12954 D12 0.04551 -0.00009 0.00437 -0.00460 -0.00023 0.04528 D13 -0.01905 0.00004 -0.00203 0.00131 -0.00073 -0.01978 D14 3.08235 0.00003 -0.00188 0.00138 -0.00051 3.08184 D15 3.08895 0.00011 -0.00347 0.00307 -0.00039 3.08856 D16 -0.09283 0.00010 -0.00331 0.00314 -0.00018 -0.09301 D17 -0.30348 -0.00008 -0.00765 -0.00727 -0.01494 -0.31842 D18 -2.43530 0.00004 -0.00894 -0.00557 -0.01454 -2.44984 D19 1.72570 -0.00002 -0.00880 -0.00685 -0.01564 1.71006 D20 2.87207 -0.00016 -0.00621 -0.00907 -0.01532 2.85675 D21 0.74025 -0.00004 -0.00750 -0.00737 -0.01491 0.72534 D22 -1.38194 -0.00009 -0.00736 -0.00865 -0.01601 -1.39795 D23 0.00137 -0.00002 0.00151 -0.00204 -0.00053 0.00084 D24 3.13932 0.00001 0.00021 0.00164 0.00185 3.14116 D25 -3.09931 -0.00001 0.00130 -0.00213 -0.00082 -3.10013 D26 0.03864 0.00002 0.00000 0.00155 0.00155 0.04019 D27 -2.83060 0.00004 0.00604 0.00000 0.00604 -2.82456 D28 -0.84403 -0.00001 0.00570 -0.00028 0.00544 -0.83859 D29 1.28457 0.00000 0.00641 -0.00057 0.00584 1.29041 D30 0.27047 0.00003 0.00622 0.00007 0.00630 0.27676 D31 2.25704 -0.00002 0.00588 -0.00020 0.00569 2.26273 D32 -1.89754 -0.00001 0.00659 -0.00049 0.00609 -1.89145 D33 0.01479 -0.00001 -0.00002 0.00107 0.00106 0.01585 D34 -3.13427 0.00003 -0.00003 0.00254 0.00251 -3.13176 D35 -3.12316 -0.00004 0.00128 -0.00260 -0.00131 -3.12447 D36 0.01096 -0.00001 0.00126 -0.00113 0.00014 0.01110 D37 -2.43788 -0.00008 0.01539 0.00707 0.02248 -2.41540 D38 -0.45783 0.00007 0.01462 0.00865 0.02328 -0.43456 D39 1.66416 0.00000 0.01453 0.00854 0.02309 1.68725 D40 -2.63898 0.00016 0.01377 0.01012 0.02389 -2.61509 D41 -0.30174 -0.00008 0.01506 0.00802 0.02308 -0.27866 D42 1.67831 0.00008 0.01430 0.00960 0.02387 1.70218 D43 1.08845 0.00005 0.00518 0.00355 0.00869 1.09715 D44 -3.09159 0.00002 0.00472 0.00347 0.00817 -3.08342 D45 -1.07043 0.00007 0.00466 0.00396 0.00861 -1.06183 D46 -0.43003 -0.00011 -0.01379 -0.00740 -0.02117 -0.45120 D47 1.46785 0.00000 -0.01436 -0.00628 -0.02066 1.44719 Item Value Threshold Converged? Maximum Force 0.000485 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.058785 0.001800 NO RMS Displacement 0.010273 0.001200 NO Predicted change in Energy=-7.031769D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001119 -1.053480 -0.147371 2 6 0 1.709464 -1.555511 0.020363 3 6 0 0.628573 -0.679369 0.215259 4 6 0 0.858290 0.710922 0.212550 5 6 0 2.156766 1.206557 0.040724 6 6 0 3.228007 0.327093 -0.129441 7 1 0 -0.834339 -2.272037 0.159038 8 1 0 3.835131 -1.739322 -0.290767 9 1 0 1.542619 -2.630943 0.009210 10 6 0 -0.732604 -1.214190 0.463582 11 6 0 -0.310076 1.646053 0.343564 12 1 0 2.332911 2.281713 0.038428 13 1 0 4.237193 0.715450 -0.253562 14 1 0 -0.082238 2.680889 0.016685 15 8 0 -3.116999 -0.181856 0.613217 16 8 0 -1.335414 1.242652 -0.571803 17 16 0 -2.056834 -0.264057 -0.393894 18 1 0 -0.718126 1.675019 1.372344 19 1 0 -0.947022 -1.213711 1.555650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395902 0.000000 3 C 2.429081 1.404967 0.000000 4 C 2.798995 2.428610 1.409143 0.000000 5 C 2.419933 2.798126 2.433629 1.400435 0.000000 6 C 1.399208 2.423347 2.808708 2.424838 1.396413 7 H 4.036026 2.646427 2.163300 3.430146 4.589262 8 H 1.089274 2.156166 3.414905 3.888265 3.406611 9 H 2.154095 1.088355 2.164851 3.417267 3.886460 10 C 3.786790 2.505322 1.483409 2.509983 3.793057 11 C 4.300291 3.799080 2.510998 1.502236 2.523921 12 H 3.406544 3.887583 3.421117 2.161530 1.089493 13 H 2.160618 3.409063 3.897107 3.410904 2.157769 14 H 4.845567 4.599706 3.440352 2.191741 2.680928 15 O 6.226523 5.053033 3.799368 4.093960 5.483432 16 O 4.925230 4.177518 2.858475 2.389621 3.545676 17 S 5.125119 4.003056 2.784773 3.133098 4.483974 18 H 4.856648 4.261146 2.948828 2.181672 3.202761 19 H 4.302763 3.087207 2.136509 2.960959 4.217368 6 7 8 9 10 6 C 0.000000 7 H 4.831289 0.000000 8 H 2.159791 4.721236 0.000000 9 H 3.407306 2.408567 2.478020 0.000000 10 C 4.291115 1.105503 4.659293 2.718507 0.000000 11 C 3.805446 3.957314 5.389423 4.673004 2.893774 12 H 2.156367 5.548212 4.305085 4.975903 4.668991 13 H 1.088431 5.900488 2.487758 4.304430 5.379283 14 H 4.064410 5.011726 5.914269 5.554798 3.974209 15 O 6.408562 3.128205 7.181573 5.298574 2.602584 16 O 4.675334 3.624672 5.975424 4.860596 2.733401 17 S 5.324372 2.414997 6.074726 4.326743 1.841631 18 H 4.432181 4.130964 5.929234 5.050784 3.028793 19 H 4.758621 1.755926 5.153107 3.255509 1.112918 11 12 13 14 15 11 C 0.000000 12 H 2.735425 0.000000 13 H 4.679768 2.482887 0.000000 14 H 1.108894 2.448011 4.753259 0.000000 15 O 3.360474 6.008416 7.459262 4.214372 0.000000 16 O 1.432462 3.861171 5.606529 1.996320 2.570513 17 S 2.691381 5.092907 6.371334 3.569358 1.464575 18 H 1.107128 3.384706 5.302785 1.803868 3.127115 19 H 3.170663 5.027714 5.819879 4.276000 2.581027 16 17 18 19 16 O 0.000000 17 S 1.679961 0.000000 18 H 2.085112 2.944784 0.000000 19 H 3.272709 2.436031 2.903576 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.995931 -0.933380 -0.167167 2 6 0 1.721983 -1.490551 -0.044059 3 6 0 0.604923 -0.664889 0.166636 4 6 0 0.780784 0.732009 0.225232 5 6 0 2.061864 1.283225 0.097901 6 6 0 3.168993 0.452849 -0.088404 7 1 0 -0.794227 -2.308111 0.018092 8 1 0 3.858113 -1.580547 -0.323164 9 1 0 1.597011 -2.570131 -0.102419 10 6 0 -0.738580 -1.260796 0.367621 11 6 0 -0.424872 1.615918 0.372916 12 1 0 2.196365 2.363443 0.142986 13 1 0 4.164378 0.884005 -0.177824 14 1 0 -0.231687 2.671380 0.093047 15 8 0 -3.163254 -0.326692 0.515440 16 8 0 -1.418265 1.212495 -0.577014 17 16 0 -2.083854 -0.326577 -0.474446 18 1 0 -0.851047 1.586458 1.394307 19 1 0 -0.971263 -1.314001 1.454643 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4259764 0.6886177 0.5673988 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 341.0993291674 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Diels Alder 2\exo\exo_product_pm6_final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 -0.000170 -0.000286 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) = -0.789613390905E-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 -0.000069947 -0.000106841 -0.000024413 2 6 0.000079034 -0.000069950 0.000141289 3 6 -0.000039214 0.000331250 0.000113641 4 6 -0.000106402 -0.000269947 -0.000123625 5 6 0.000119307 0.000002053 0.000023632 6 6 -0.000032977 0.000100552 -0.000018701 7 1 0.000000211 -0.000035698 -0.000182807 8 1 -0.000003097 0.000002951 -0.000013030 9 1 -0.000003791 -0.000001588 0.000018712 10 6 -0.000040189 0.000076962 -0.000025383 11 6 -0.000004192 0.000154761 0.000226807 12 1 -0.000008220 0.000003252 -0.000028980 13 1 0.000002971 0.000001224 -0.000039895 14 1 -0.000008551 -0.000006991 0.000019811 15 8 -0.000211836 -0.000051144 0.000158819 16 8 0.000016846 -0.000219524 -0.000179870 17 16 0.000227454 0.000127025 -0.000086709 18 1 0.000029279 -0.000020545 -0.000025770 19 1 0.000053315 -0.000017803 0.000046471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331250 RMS 0.000107285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259684 RMS 0.000058169 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=-7.03D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 7.76D-02 DXNew= 8.4853D-01 2.3290D-01 Trust test= 1.50D+00 RLast= 7.76D-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 0.11838 Eigenvalues --- 0.14836 0.16000 0.16000 0.16001 0.16012 Eigenvalues --- 0.19261 0.21999 0.22251 0.22803 0.23074 Eigenvalues --- 0.23846 0.24687 0.31296 0.32563 0.32768 Eigenvalues --- 0.33026 0.33095 0.33466 0.34878 0.34892 Eigenvalues --- 0.34986 0.35011 0.36575 0.38762 0.40388 Eigenvalues --- 0.41696 0.44166 0.45325 0.45857 0.46186 Eigenvalues --- 0.89768 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.04198279D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77468 -0.66381 -0.57899 0.46812 Iteration 1 RMS(Cart)= 0.00773518 RMS(Int)= 0.00004049 Iteration 2 RMS(Cart)= 0.00004965 RMS(Int)= 0.00000737 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63787 -0.00007 -0.00010 -0.00020 -0.00030 2.63757 R2 2.64412 0.00008 0.00003 0.00021 0.00023 2.64435 R3 2.05843 0.00000 -0.00003 -0.00001 -0.00004 2.05839 R4 2.65500 0.00005 0.00037 0.00011 0.00048 2.65549 R5 2.05669 0.00000 0.00008 -0.00004 0.00003 2.05673 R6 2.66289 -0.00021 -0.00042 -0.00036 -0.00078 2.66211 R7 2.80324 -0.00008 0.00026 0.00004 0.00028 2.80352 R8 2.64644 0.00009 0.00035 0.00007 0.00042 2.64686 R9 2.83882 0.00003 0.00018 -0.00011 0.00008 2.83889 R10 2.63884 -0.00003 -0.00005 -0.00023 -0.00028 2.63856 R11 2.05884 0.00000 0.00002 -0.00002 0.00000 2.05884 R12 2.05684 0.00001 -0.00003 0.00002 -0.00001 2.05683 R13 2.08910 0.00008 0.00027 0.00028 0.00055 2.08964 R14 3.48018 -0.00007 -0.00081 0.00006 -0.00076 3.47942 R15 2.10311 0.00004 0.00097 -0.00047 0.00050 2.10361 R16 2.09551 -0.00001 0.00024 -0.00019 0.00004 2.09555 R17 2.70696 0.00012 0.00020 0.00017 0.00037 2.70733 R18 2.09217 -0.00004 0.00017 -0.00035 -0.00018 2.09199 R19 2.76765 0.00026 0.00069 0.00007 0.00076 2.76841 R20 3.17467 -0.00009 -0.00068 -0.00039 -0.00107 3.17360 A1 2.09828 -0.00002 -0.00015 0.00000 -0.00015 2.09813 A2 2.09192 0.00001 0.00003 0.00005 0.00008 2.09200 A3 2.09298 0.00001 0.00013 -0.00006 0.00007 2.09306 A4 2.09934 -0.00001 0.00024 0.00002 0.00026 2.09960 A5 2.08978 0.00001 -0.00022 0.00009 -0.00013 2.08964 A6 2.09403 0.00000 -0.00001 -0.00010 -0.00011 2.09391 A7 2.08240 0.00005 -0.00010 -0.00002 -0.00011 2.08229 A8 2.09941 -0.00014 -0.00175 -0.00058 -0.00233 2.09708 A9 2.10090 0.00009 0.00190 0.00057 0.00248 2.10338 A10 2.09505 -0.00001 -0.00013 0.00012 -0.00002 2.09503 A11 2.07969 -0.00001 0.00102 -0.00008 0.00096 2.08065 A12 2.10775 0.00001 -0.00091 -0.00001 -0.00094 2.10681 A13 2.09826 -0.00001 0.00021 -0.00002 0.00020 2.09846 A14 2.09373 0.00000 0.00000 -0.00012 -0.00012 2.09361 A15 2.09120 0.00001 -0.00022 0.00014 -0.00008 2.09112 A16 2.09276 -0.00001 -0.00008 -0.00004 -0.00011 2.09264 A17 2.09548 0.00000 0.00008 -0.00002 0.00005 2.09553 A18 2.09493 0.00001 0.00001 0.00005 0.00006 2.09499 A19 1.96419 -0.00003 -0.00162 -0.00035 -0.00196 1.96223 A20 1.97779 -0.00001 0.00273 0.00050 0.00323 1.98102 A21 1.91867 -0.00002 -0.00074 -0.00021 -0.00096 1.91771 A22 1.87469 -0.00005 -0.00154 -0.00060 -0.00213 1.87256 A23 1.82658 0.00005 0.00101 0.00037 0.00138 1.82795 A24 1.89455 0.00006 0.00005 0.00030 0.00035 1.89490 A25 1.97731 0.00002 -0.00003 0.00025 0.00021 1.97752 A26 1.90252 -0.00011 -0.00124 -0.00014 -0.00135 1.90117 A27 1.96490 0.00001 0.00025 -0.00018 0.00006 1.96496 A28 1.79415 0.00002 -0.00023 0.00058 0.00034 1.79449 A29 1.90205 -0.00001 0.00014 0.00006 0.00020 1.90225 A30 1.91489 0.00006 0.00113 -0.00053 0.00058 1.91548 A31 2.08550 0.00005 -0.00116 -0.00023 -0.00136 2.08414 A32 1.80214 0.00001 0.00046 -0.00057 -0.00012 1.80202 A33 1.77546 -0.00004 0.00040 0.00012 0.00053 1.77600 A34 1.91063 0.00009 0.00100 0.00006 0.00106 1.91169 D1 -0.00570 0.00003 0.00007 0.00111 0.00118 -0.00452 D2 -3.13715 -0.00002 -0.00138 0.00097 -0.00041 -3.13756 D3 3.13385 0.00005 0.00019 0.00158 0.00178 3.13563 D4 0.00240 -0.00001 -0.00126 0.00144 0.00018 0.00258 D5 -0.01346 0.00002 0.00021 0.00094 0.00115 -0.01230 D6 3.13416 0.00002 -0.00138 0.00232 0.00093 3.13510 D7 3.13018 0.00001 0.00009 0.00046 0.00056 3.13074 D8 -0.00539 0.00001 -0.00150 0.00184 0.00034 -0.00505 D9 0.02222 -0.00006 -0.00020 -0.00272 -0.00292 0.01929 D10 -3.08615 -0.00011 -0.00272 -0.00153 -0.00424 -3.09038 D11 -3.12954 -0.00001 0.00126 -0.00258 -0.00133 -3.13087 D12 0.04528 -0.00005 -0.00127 -0.00139 -0.00264 0.04264 D13 -0.01978 0.00005 0.00005 0.00231 0.00236 -0.01742 D14 3.08184 0.00004 -0.00052 0.00311 0.00258 3.08443 D15 3.08856 0.00008 0.00248 0.00109 0.00359 3.09214 D16 -0.09301 0.00008 0.00191 0.00189 0.00381 -0.08920 D17 -0.31842 -0.00006 -0.01002 -0.00467 -0.01469 -0.33311 D18 -2.44984 0.00003 -0.00883 -0.00399 -0.01280 -2.46264 D19 1.71006 -0.00002 -0.01023 -0.00456 -0.01478 1.69527 D20 2.85675 -0.00010 -0.01251 -0.00345 -0.01597 2.84079 D21 0.72534 -0.00001 -0.01132 -0.00277 -0.01408 0.71126 D22 -1.39795 -0.00007 -0.01272 -0.00334 -0.01606 -1.41401 D23 0.00084 0.00001 0.00024 -0.00029 -0.00005 0.00079 D24 3.14116 -0.00003 0.00082 -0.00204 -0.00123 3.13993 D25 -3.10013 0.00001 0.00078 -0.00110 -0.00032 -3.10045 D26 0.04019 -0.00003 0.00136 -0.00285 -0.00150 0.03870 D27 -2.82456 0.00000 0.00332 -0.00158 0.00173 -2.82283 D28 -0.83859 -0.00002 0.00224 -0.00082 0.00142 -0.83717 D29 1.29041 -0.00002 0.00296 -0.00171 0.00125 1.29166 D30 0.27676 0.00000 0.00276 -0.00077 0.00198 0.27874 D31 2.26273 -0.00003 0.00168 -0.00001 0.00167 2.26440 D32 -1.89145 -0.00002 0.00240 -0.00091 0.00150 -1.88995 D33 0.01585 -0.00004 -0.00036 -0.00135 -0.00171 0.01414 D34 -3.13176 -0.00004 0.00123 -0.00273 -0.00149 -3.13326 D35 -3.12447 0.00000 -0.00095 0.00041 -0.00054 -3.12501 D36 0.01110 0.00000 0.00065 -0.00097 -0.00032 0.01078 D37 -2.41540 -0.00006 0.01445 0.00259 0.01703 -2.39837 D38 -0.43456 0.00002 0.01581 0.00251 0.01832 -0.41624 D39 1.68725 0.00001 0.01578 0.00315 0.01893 1.70618 D40 -2.61509 0.00010 0.01714 0.00307 0.02022 -2.59488 D41 -0.27866 -0.00006 0.01535 0.00287 0.01822 -0.26044 D42 1.70218 0.00003 0.01671 0.00279 0.01951 1.72169 D43 1.09715 0.00002 0.00602 0.00099 0.00703 1.10417 D44 -3.08342 0.00001 0.00528 0.00153 0.00682 -3.07660 D45 -1.06183 0.00004 0.00580 0.00166 0.00746 -1.05436 D46 -0.45120 -0.00003 -0.01408 -0.00170 -0.01578 -0.46698 D47 1.44719 0.00000 -0.01306 -0.00226 -0.01531 1.43188 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.039923 0.001800 NO RMS Displacement 0.007732 0.001200 NO Predicted change in Energy=-4.048712D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001302 -1.053285 -0.142948 2 6 0 1.709736 -1.555157 0.024615 3 6 0 0.627801 -0.678873 0.214869 4 6 0 0.857288 0.711034 0.211178 5 6 0 2.156091 1.206730 0.040177 6 6 0 3.227658 0.327536 -0.128101 7 1 0 -0.833418 -2.270851 0.137912 8 1 0 3.835589 -1.739177 -0.284347 9 1 0 1.543244 -2.630682 0.015494 10 6 0 -0.733269 -1.216992 0.457486 11 6 0 -0.310422 1.647293 0.340441 12 1 0 2.331842 2.281946 0.035989 13 1 0 4.236684 0.716065 -0.252945 14 1 0 -0.082187 2.681309 0.011178 15 8 0 -3.110502 -0.172818 0.633753 16 8 0 -1.335193 1.241241 -0.574695 17 16 0 -2.061936 -0.260901 -0.385518 18 1 0 -0.718439 1.678559 1.369067 19 1 0 -0.945448 -1.231106 1.550169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395742 0.000000 3 C 2.429346 1.405224 0.000000 4 C 2.799111 2.428394 1.408729 0.000000 5 C 2.419831 2.797766 2.433451 1.400659 0.000000 6 C 1.399330 2.423209 2.808869 2.425044 1.396265 7 H 4.033166 2.644369 2.162286 3.428629 4.586969 8 H 1.089255 2.156054 3.415166 3.888362 3.406523 9 H 2.153884 1.088373 2.165028 3.417001 3.886119 10 C 3.786072 2.503998 1.483559 2.511538 3.794335 11 C 4.300500 3.799535 2.511389 1.502276 2.523478 12 H 3.406458 3.887223 3.420847 2.161658 1.089493 13 H 2.160756 3.408952 3.897273 3.411122 2.157670 14 H 4.845498 4.599871 3.440406 2.191939 2.680506 15 O 6.223555 5.051397 3.795586 4.086945 5.476540 16 O 4.925083 4.177393 2.857201 2.388658 3.545183 17 S 5.130603 4.008593 2.787445 3.134098 4.486302 18 H 4.856504 4.261514 2.949918 2.181679 3.201795 19 H 4.298267 3.079339 2.136142 2.968949 4.224057 6 7 8 9 10 6 C 0.000000 7 H 4.828532 0.000000 8 H 2.159930 4.718114 0.000000 9 H 3.407187 2.406863 2.477807 0.000000 10 C 4.291553 1.105792 4.658052 2.715951 0.000000 11 C 3.805168 3.958080 5.389614 4.673621 2.897693 12 H 2.156184 5.545919 4.305031 4.975562 4.670667 13 H 1.088427 5.897489 2.487987 4.304346 5.379763 14 H 4.063831 5.010419 5.914135 5.555114 3.977418 15 O 6.403363 3.135717 7.179455 5.299123 2.602424 16 O 4.674817 3.618616 5.975298 4.860609 2.733244 17 S 5.328445 2.413117 6.080816 4.332897 1.841228 18 H 4.431530 4.138454 5.929069 5.051428 3.035690 19 H 4.760333 1.757297 5.146056 3.241548 1.113183 11 12 13 14 15 11 C 0.000000 12 H 2.734417 0.000000 13 H 4.679259 2.482717 0.000000 14 H 1.108917 2.446966 4.752325 0.000000 15 O 3.352504 6.000192 7.453690 4.207652 0.000000 16 O 1.432658 3.860460 5.605814 1.996765 2.571309 17 S 2.689985 5.094018 6.375316 3.568386 1.464979 18 H 1.107035 3.383104 5.301939 1.803937 3.112916 19 H 3.186201 5.037351 5.822129 4.291935 2.578227 16 17 18 19 16 O 0.000000 17 S 1.679397 0.000000 18 H 2.085628 2.940248 0.000000 19 H 3.283207 2.436129 2.924120 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997752 -0.931244 -0.163203 2 6 0 1.724251 -1.489678 -0.043026 3 6 0 0.605163 -0.665161 0.163047 4 6 0 0.779427 0.731441 0.223491 5 6 0 2.060465 1.284140 0.099759 6 6 0 3.168912 0.455358 -0.084694 7 1 0 -0.790188 -2.307763 -0.011115 8 1 0 3.860995 -1.577433 -0.317243 9 1 0 1.600699 -2.569432 -0.101541 10 6 0 -0.737705 -1.265750 0.355259 11 6 0 -0.426621 1.615162 0.369506 12 1 0 2.193523 2.364524 0.145151 13 1 0 4.163855 0.887817 -0.172677 14 1 0 -0.233583 2.670628 0.089464 15 8 0 -3.157258 -0.323274 0.528791 16 8 0 -1.417679 1.209946 -0.582394 17 16 0 -2.087653 -0.326081 -0.472259 18 1 0 -0.854205 1.585693 1.390207 19 1 0 -0.969005 -1.335715 1.441896 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4257677 0.6885829 0.5673918 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 341.1082193648 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Diels Alder 2\exo\exo_product_pm6_final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000232 -0.000106 -0.000219 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) = -0.789668753520E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-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 -0.000060109 -0.000077041 -0.000011684 2 6 0.000098817 -0.000044171 -0.000001372 3 6 -0.000050554 0.000112343 0.000030448 4 6 -0.000022198 -0.000049514 -0.000026178 5 6 0.000094925 -0.000008528 -0.000046119 6 6 -0.000024399 0.000081421 0.000030288 7 1 -0.000009791 -0.000017710 -0.000044218 8 1 0.000011175 0.000008256 0.000009751 9 1 -0.000005767 0.000003547 0.000034994 10 6 -0.000009183 -0.000023649 0.000118442 11 6 0.000046494 0.000066690 0.000046413 12 1 -0.000014307 0.000005742 0.000003989 13 1 0.000006000 -0.000009115 -0.000027964 14 1 -0.000016276 -0.000046181 0.000029852 15 8 -0.000002246 -0.000014114 -0.000007125 16 8 -0.000073516 -0.000061297 -0.000030549 17 16 0.000016498 0.000094099 -0.000024276 18 1 -0.000004609 -0.000009266 -0.000005053 19 1 0.000019048 -0.000011511 -0.000079639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118442 RMS 0.000045754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081657 RMS 0.000022786 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= -5.54D-06 DEPred=-4.05D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 6.48D-02 DXNew= 8.4853D-01 1.9448D-01 Trust test= 1.37D+00 RLast= 6.48D-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 --- 0.02514 0.04110 0.06426 0.06494 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 0.23125 Eigenvalues --- 0.23784 0.24541 0.31279 0.32626 0.32897 Eigenvalues --- 0.32981 0.33110 0.33571 0.34878 0.34892 Eigenvalues --- 0.34986 0.35013 0.36619 0.38415 0.40340 Eigenvalues --- 0.41689 0.43962 0.45300 0.45833 0.46167 Eigenvalues --- 0.89672 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.80633037D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52495 -0.66942 -0.03286 0.39595 -0.21861 Iteration 1 RMS(Cart)= 0.00229491 RMS(Int)= 0.00001544 Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00001531 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63757 -0.00004 -0.00013 -0.00004 -0.00018 2.63739 R2 2.64435 0.00006 0.00012 0.00010 0.00022 2.64457 R3 2.05839 0.00000 -0.00001 0.00002 0.00000 2.05840 R4 2.65549 0.00007 0.00018 0.00013 0.00032 2.65580 R5 2.05673 0.00000 0.00000 -0.00001 -0.00001 2.05672 R6 2.66211 -0.00003 -0.00030 0.00009 -0.00021 2.66191 R7 2.80352 0.00002 0.00013 0.00004 0.00017 2.80370 R8 2.64686 0.00006 0.00011 0.00014 0.00025 2.64711 R9 2.83889 0.00002 0.00005 0.00004 0.00008 2.83897 R10 2.63856 -0.00003 -0.00016 0.00001 -0.00016 2.63840 R11 2.05884 0.00000 -0.00002 0.00003 0.00001 2.05885 R12 2.05683 0.00001 0.00001 0.00002 0.00002 2.05685 R13 2.08964 0.00003 0.00028 -0.00004 0.00023 2.08988 R14 3.47942 0.00003 -0.00010 0.00032 0.00024 3.47965 R15 2.10361 -0.00008 -0.00008 -0.00027 -0.00035 2.10326 R16 2.09555 -0.00006 -0.00003 -0.00022 -0.00025 2.09530 R17 2.70733 0.00006 0.00018 0.00005 0.00022 2.70755 R18 2.09199 0.00000 -0.00023 0.00016 -0.00007 2.09192 R19 2.76841 0.00000 0.00018 -0.00009 0.00009 2.76850 R20 3.17360 -0.00006 -0.00023 -0.00014 -0.00037 3.17323 A1 2.09813 0.00000 -0.00002 0.00003 0.00001 2.09814 A2 2.09200 0.00001 0.00004 0.00009 0.00013 2.09212 A3 2.09306 -0.00001 -0.00002 -0.00012 -0.00013 2.09292 A4 2.09960 0.00000 -0.00002 0.00002 0.00001 2.09960 A5 2.08964 0.00001 0.00003 0.00008 0.00011 2.08975 A6 2.09391 -0.00001 -0.00001 -0.00010 -0.00011 2.09380 A7 2.08229 0.00000 0.00004 -0.00005 -0.00001 2.08227 A8 2.09708 -0.00003 -0.00044 -0.00002 -0.00049 2.09659 A9 2.10338 0.00003 0.00043 0.00007 0.00053 2.10390 A10 2.09503 0.00000 0.00003 0.00002 0.00004 2.09507 A11 2.08065 -0.00002 -0.00011 -0.00001 -0.00010 2.08055 A12 2.10681 0.00002 0.00009 0.00000 0.00007 2.10688 A13 2.09846 -0.00001 -0.00001 -0.00001 -0.00002 2.09844 A14 2.09361 -0.00001 -0.00003 -0.00011 -0.00015 2.09346 A15 2.09112 0.00002 0.00004 0.00013 0.00016 2.09128 A16 2.09264 0.00000 0.00002 0.00000 0.00002 2.09266 A17 2.09553 -0.00002 -0.00002 -0.00011 -0.00013 2.09540 A18 2.09499 0.00001 0.00000 0.00011 0.00012 2.09511 A19 1.96223 0.00000 -0.00041 0.00001 -0.00043 1.96180 A20 1.98102 -0.00002 0.00005 0.00014 0.00025 1.98127 A21 1.91771 0.00001 0.00011 0.00009 0.00018 1.91789 A22 1.87256 0.00000 -0.00071 0.00006 -0.00068 1.87188 A23 1.82795 0.00001 0.00050 -0.00012 0.00038 1.82833 A24 1.89490 0.00001 0.00053 -0.00020 0.00032 1.89521 A25 1.97752 0.00001 0.00028 -0.00001 0.00026 1.97778 A26 1.90117 0.00000 -0.00057 0.00025 -0.00031 1.90086 A27 1.96496 0.00000 -0.00005 -0.00002 -0.00007 1.96489 A28 1.79449 -0.00001 0.00034 -0.00021 0.00012 1.79462 A29 1.90225 0.00000 0.00010 -0.00009 0.00002 1.90227 A30 1.91548 0.00001 -0.00009 0.00008 -0.00002 1.91546 A31 2.08414 0.00001 -0.00001 -0.00015 -0.00010 2.08404 A32 1.80202 -0.00001 0.00002 -0.00006 -0.00006 1.80197 A33 1.77600 0.00001 0.00004 0.00022 0.00036 1.77635 A34 1.91169 0.00001 0.00062 -0.00019 0.00041 1.91210 D1 -0.00452 0.00000 0.00038 -0.00007 0.00032 -0.00420 D2 -3.13756 0.00001 0.00078 -0.00033 0.00045 -3.13712 D3 3.13563 0.00000 0.00051 -0.00019 0.00031 3.13594 D4 0.00258 0.00000 0.00091 -0.00046 0.00044 0.00302 D5 -0.01230 0.00001 0.00092 0.00021 0.00113 -0.01117 D6 3.13510 0.00001 0.00113 0.00001 0.00114 3.13624 D7 3.13074 0.00001 0.00080 0.00034 0.00114 3.13188 D8 -0.00505 0.00001 0.00101 0.00014 0.00114 -0.00390 D9 0.01929 -0.00002 -0.00185 -0.00023 -0.00209 0.01721 D10 -3.09038 -0.00003 -0.00249 -0.00049 -0.00298 -3.09336 D11 -3.13087 -0.00002 -0.00225 0.00004 -0.00222 -3.13309 D12 0.04264 -0.00003 -0.00289 -0.00022 -0.00311 0.03953 D13 -0.01742 0.00002 0.00203 0.00039 0.00242 -0.01499 D14 3.08443 0.00003 0.00224 0.00074 0.00299 3.08742 D15 3.09214 0.00003 0.00265 0.00065 0.00330 3.09544 D16 -0.08920 0.00003 0.00287 0.00100 0.00387 -0.08533 D17 -0.33311 -0.00003 -0.00278 -0.00060 -0.00337 -0.33648 D18 -2.46264 -0.00001 -0.00154 -0.00079 -0.00232 -2.46496 D19 1.69527 -0.00001 -0.00234 -0.00069 -0.00304 1.69224 D20 2.84079 -0.00003 -0.00342 -0.00086 -0.00426 2.83652 D21 0.71126 -0.00001 -0.00218 -0.00105 -0.00321 0.70804 D22 -1.41401 -0.00002 -0.00298 -0.00095 -0.00393 -1.41795 D23 0.00079 -0.00001 -0.00075 -0.00025 -0.00100 -0.00021 D24 3.13993 -0.00001 -0.00084 0.00015 -0.00068 3.13925 D25 -3.10045 -0.00001 -0.00096 -0.00061 -0.00157 -3.10202 D26 0.03870 -0.00001 -0.00105 -0.00020 -0.00126 0.03744 D27 -2.82283 -0.00001 -0.00212 -0.00040 -0.00252 -2.82535 D28 -0.83717 -0.00002 -0.00189 -0.00052 -0.00241 -0.83958 D29 1.29166 -0.00002 -0.00244 -0.00026 -0.00270 1.28897 D30 0.27874 -0.00001 -0.00190 -0.00005 -0.00195 0.27679 D31 2.26440 -0.00001 -0.00167 -0.00016 -0.00184 2.26256 D32 -1.88995 -0.00001 -0.00222 0.00009 -0.00213 -1.89208 D33 0.01414 -0.00001 -0.00074 -0.00005 -0.00079 0.01335 D34 -3.13326 -0.00001 -0.00095 0.00015 -0.00079 -3.13405 D35 -3.12501 -0.00001 -0.00065 -0.00045 -0.00110 -3.12611 D36 0.01078 -0.00001 -0.00086 -0.00025 -0.00111 0.00967 D37 -2.39837 -0.00002 0.00007 0.00052 0.00059 -2.39778 D38 -0.41624 0.00000 0.00076 0.00038 0.00114 -0.41510 D39 1.70618 0.00000 0.00111 0.00037 0.00148 1.70766 D40 -2.59488 0.00001 0.00180 0.00023 0.00203 -2.59285 D41 -0.26044 -0.00001 0.00064 0.00059 0.00122 -0.25922 D42 1.72169 0.00000 0.00132 0.00044 0.00177 1.72346 D43 1.10417 0.00000 0.00047 -0.00021 0.00027 1.10445 D44 -3.07660 0.00000 0.00071 -0.00022 0.00050 -3.07611 D45 -1.05436 0.00000 0.00097 -0.00040 0.00057 -1.05379 D46 -0.46698 0.00002 -0.00010 0.00023 0.00012 -0.46686 D47 1.43188 0.00001 0.00014 0.00020 0.00035 1.43223 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.010534 0.001800 NO RMS Displacement 0.002295 0.001200 NO Predicted change in Energy=-5.354517D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001418 -1.053395 -0.141656 2 6 0 1.710094 -1.555138 0.027359 3 6 0 0.627840 -0.678557 0.215653 4 6 0 0.857370 0.711229 0.211011 5 6 0 2.156078 1.206884 0.038125 6 6 0 3.227518 0.327616 -0.129886 7 1 0 -0.833327 -2.270137 0.133091 8 1 0 3.835897 -1.739315 -0.281800 9 1 0 1.543773 -2.630705 0.021069 10 6 0 -0.733542 -1.217143 0.456042 11 6 0 -0.310181 1.647507 0.342054 12 1 0 2.331585 2.282139 0.032592 13 1 0 4.236345 0.715977 -0.256941 14 1 0 -0.082148 2.681961 0.014476 15 8 0 -3.110804 -0.172961 0.633065 16 8 0 -1.335139 1.242630 -0.573578 17 16 0 -2.061865 -0.259505 -0.386020 18 1 0 -0.717981 1.677024 1.370778 19 1 0 -0.946509 -1.234238 1.548343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395647 0.000000 3 C 2.429413 1.405391 0.000000 4 C 2.799146 2.428433 1.408620 0.000000 5 C 2.419873 2.797818 2.433499 1.400788 0.000000 6 C 1.399447 2.423234 2.808933 2.425072 1.396182 7 H 4.032520 2.644124 2.162164 3.428275 4.586419 8 H 1.089257 2.156047 3.415304 3.888400 3.406498 9 H 2.153860 1.088369 2.165105 3.416980 3.886167 10 C 3.786025 2.503870 1.483652 2.511903 3.794795 11 C 4.300644 3.799668 2.511261 1.502319 2.523679 12 H 3.406586 3.887284 3.420815 2.161690 1.089498 13 H 2.160790 3.408920 3.897355 3.411228 2.157676 14 H 4.846199 4.600576 3.440586 2.192055 2.680684 15 O 6.223714 5.051569 3.795697 4.087337 5.477041 16 O 4.925851 4.178764 2.857818 2.388527 3.544581 17 S 5.130966 4.009641 2.787854 3.133800 4.485671 18 H 4.855572 4.259952 2.948611 2.181639 3.202689 19 H 4.298247 3.077971 2.136216 2.971073 4.226806 6 7 8 9 10 6 C 0.000000 7 H 4.827830 0.000000 8 H 2.159955 4.717580 0.000000 9 H 3.407263 2.406900 2.477930 0.000000 10 C 4.291805 1.105916 4.657987 2.715423 0.000000 11 C 3.805280 3.957938 5.389779 4.673679 2.898007 12 H 2.156214 5.545267 4.305101 4.975622 4.671112 13 H 1.088439 5.896658 2.487857 4.304359 5.380063 14 H 4.064194 5.010151 5.914942 5.555905 3.977726 15 O 6.403670 3.136083 7.179631 5.299069 2.602504 16 O 4.674607 3.618111 5.976348 4.862557 2.733591 17 S 5.328029 2.412763 6.081472 4.334621 1.841354 18 H 4.431688 4.138267 5.927917 5.049136 3.035323 19 H 4.762178 1.757508 5.145477 3.237930 1.112999 11 12 13 14 15 11 C 0.000000 12 H 2.734493 0.000000 13 H 4.679471 2.482903 0.000000 14 H 1.108784 2.446690 4.752699 0.000000 15 O 3.352950 6.000640 7.454054 4.207848 0.000000 16 O 1.432775 3.859130 5.605270 1.996864 2.571551 17 S 2.689829 5.092896 6.374612 3.568178 1.465025 18 H 1.106998 3.384783 5.302682 1.803812 3.113240 19 H 3.188181 5.040665 5.824463 4.293773 2.578413 16 17 18 19 16 O 0.000000 17 S 1.679201 0.000000 18 H 2.085689 2.939814 0.000000 19 H 3.284578 2.436367 2.925612 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998023 -0.931131 -0.162457 2 6 0 1.724844 -1.489791 -0.041030 3 6 0 0.605308 -0.665213 0.163503 4 6 0 0.779369 0.731318 0.223618 5 6 0 2.060238 1.284359 0.098207 6 6 0 3.168709 0.455783 -0.086397 7 1 0 -0.789593 -2.307359 -0.016936 8 1 0 3.861556 -1.577158 -0.315563 9 1 0 1.601620 -2.569701 -0.097200 10 6 0 -0.737690 -1.266528 0.353235 11 6 0 -0.426719 1.614686 0.371855 12 1 0 2.192867 2.364837 0.142737 13 1 0 4.163414 0.888396 -0.176437 14 1 0 -0.234144 2.670671 0.093982 15 8 0 -3.157462 -0.324626 0.528029 16 8 0 -1.417953 1.210897 -0.580643 17 16 0 -2.087582 -0.325229 -0.472798 18 1 0 -0.853978 1.582932 1.392583 19 1 0 -0.969601 -1.340020 1.439321 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254789 0.6885694 0.5673296 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 341.1009056113 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Diels Alder 2\exo\exo_product_pm6_final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000244 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) = -0.789677484111E-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 -0.000039223 -0.000026215 0.000002225 2 6 0.000039822 0.000012079 -0.000005073 3 6 -0.000026966 0.000017582 -0.000010003 4 6 -0.000014894 -0.000015938 0.000006280 5 6 0.000030888 -0.000024915 0.000001614 6 6 -0.000025231 0.000040259 0.000013749 7 1 -0.000002141 0.000011248 0.000002429 8 1 0.000006356 0.000005115 0.000005491 9 1 -0.000007492 0.000003654 0.000002810 10 6 0.000044493 -0.000005801 0.000040952 11 6 0.000042118 -0.000010038 -0.000034890 12 1 -0.000009883 -0.000000303 -0.000005258 13 1 -0.000000251 -0.000006953 -0.000008806 14 1 -0.000001603 -0.000006198 0.000008414 15 8 0.000043467 0.000000210 -0.000032201 16 8 -0.000031505 -0.000007877 0.000019737 17 16 -0.000032332 0.000024230 0.000011074 18 1 -0.000007374 -0.000005727 0.000009205 19 1 -0.000008249 -0.000004413 -0.000027750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044493 RMS 0.000020637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053509 RMS 0.000010844 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= -8.73D-07 DEPred=-5.35D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.42D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00123 0.00723 0.01368 0.01645 0.01974 Eigenvalues --- 0.02100 0.02112 0.02115 0.02123 0.02220 Eigenvalues --- 0.02536 0.04107 0.06424 0.06568 0.07026 Eigenvalues --- 0.07527 0.10225 0.11210 0.11481 0.11817 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 0.33636 0.34879 0.34892 Eigenvalues --- 0.34986 0.35013 0.36628 0.38088 0.40370 Eigenvalues --- 0.41698 0.43767 0.45228 0.45796 0.46240 Eigenvalues --- 0.90296 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.21579515D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23132 -0.25775 -0.04007 0.08529 -0.01879 Iteration 1 RMS(Cart)= 0.00052061 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 2.63739 -0.00003 -0.00003 -0.00007 -0.00009 2.63730 R2 2.64457 0.00001 0.00004 0.00000 0.00004 2.64461 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R4 2.65580 0.00000 0.00003 -0.00001 0.00001 2.65582 R5 2.05672 0.00000 -0.00001 0.00000 -0.00001 2.05671 R6 2.66191 -0.00003 0.00000 -0.00010 -0.00010 2.66181 R7 2.80370 -0.00002 0.00000 -0.00009 -0.00009 2.80360 R8 2.64711 -0.00001 0.00003 -0.00003 -0.00001 2.64710 R9 2.83897 -0.00002 0.00000 -0.00009 -0.00009 2.83888 R10 2.63840 -0.00004 -0.00002 -0.00009 -0.00010 2.63830 R11 2.05885 0.00000 0.00000 -0.00001 -0.00001 2.05885 R12 2.05685 0.00000 0.00001 -0.00001 0.00000 2.05685 R13 2.08988 -0.00001 0.00001 -0.00004 -0.00003 2.08985 R14 3.47965 0.00001 0.00012 0.00001 0.00012 3.47978 R15 2.10326 -0.00003 -0.00014 0.00002 -0.00013 2.10314 R16 2.09530 -0.00001 -0.00008 0.00003 -0.00005 2.09525 R17 2.70755 0.00000 0.00002 -0.00001 0.00001 2.70756 R18 2.09192 0.00001 -0.00001 0.00005 0.00004 2.09196 R19 2.76850 -0.00005 -0.00004 -0.00004 -0.00008 2.76842 R20 3.17323 -0.00003 -0.00003 -0.00004 -0.00007 3.17316 A1 2.09814 0.00000 0.00001 -0.00001 0.00001 2.09815 A2 2.09212 0.00001 0.00002 0.00004 0.00007 2.09219 A3 2.09292 -0.00001 -0.00004 -0.00004 -0.00007 2.09285 A4 2.09960 0.00000 -0.00001 0.00000 -0.00001 2.09959 A5 2.08975 0.00001 0.00004 0.00004 0.00008 2.08983 A6 2.09380 -0.00001 -0.00003 -0.00004 -0.00007 2.09373 A7 2.08227 0.00000 0.00000 -0.00001 0.00000 2.08227 A8 2.09659 0.00000 0.00003 -0.00001 0.00002 2.09661 A9 2.10390 0.00000 -0.00003 0.00002 -0.00002 2.10389 A10 2.09507 0.00001 0.00002 0.00001 0.00003 2.09510 A11 2.08055 0.00000 -0.00008 0.00004 -0.00004 2.08051 A12 2.10688 -0.00001 0.00007 -0.00005 0.00002 2.10690 A13 2.09844 0.00000 -0.00002 0.00001 -0.00001 2.09843 A14 2.09346 -0.00001 -0.00003 -0.00004 -0.00007 2.09339 A15 2.09128 0.00001 0.00005 0.00003 0.00009 2.09137 A16 2.09266 0.00000 0.00001 -0.00001 0.00000 2.09266 A17 2.09540 -0.00001 -0.00003 -0.00003 -0.00006 2.09534 A18 2.09511 0.00001 0.00003 0.00004 0.00007 2.09518 A19 1.96180 0.00000 0.00003 -0.00004 -0.00001 1.96180 A20 1.98127 0.00000 -0.00011 0.00001 -0.00010 1.98117 A21 1.91789 0.00001 0.00007 0.00015 0.00023 1.91812 A22 1.87188 0.00000 0.00000 -0.00008 -0.00007 1.87180 A23 1.82833 0.00000 -0.00002 0.00000 -0.00002 1.82831 A24 1.89521 -0.00001 0.00003 -0.00005 -0.00003 1.89519 A25 1.97778 0.00000 0.00003 0.00005 0.00008 1.97786 A26 1.90086 0.00001 0.00006 0.00004 0.00010 1.90096 A27 1.96489 -0.00001 -0.00003 -0.00008 -0.00011 1.96478 A28 1.79462 0.00000 0.00001 0.00005 0.00007 1.79468 A29 1.90227 0.00000 -0.00001 0.00000 -0.00001 1.90226 A30 1.91546 -0.00001 -0.00006 -0.00006 -0.00012 1.91534 A31 2.08404 -0.00001 0.00005 0.00000 0.00004 2.08408 A32 1.80197 -0.00001 -0.00005 -0.00004 -0.00009 1.80188 A33 1.77635 0.00000 0.00005 0.00002 0.00006 1.77641 A34 1.91210 0.00000 -0.00003 -0.00003 -0.00006 1.91205 D1 -0.00420 0.00000 0.00011 -0.00020 -0.00009 -0.00430 D2 -3.13712 0.00000 0.00005 -0.00005 0.00000 -3.13712 D3 3.13594 0.00000 0.00013 -0.00023 -0.00010 3.13583 D4 0.00302 0.00000 0.00007 -0.00009 -0.00001 0.00301 D5 -0.01117 0.00000 0.00018 0.00011 0.00028 -0.01089 D6 3.13624 0.00001 0.00030 0.00009 0.00039 3.13662 D7 3.13188 0.00000 0.00016 0.00014 0.00029 3.13217 D8 -0.00390 0.00001 0.00028 0.00012 0.00040 -0.00351 D9 0.01721 0.00000 -0.00039 0.00013 -0.00027 0.01694 D10 -3.09336 0.00000 -0.00038 0.00010 -0.00029 -3.09365 D11 -3.13309 0.00000 -0.00034 -0.00002 -0.00036 -3.13344 D12 0.03953 0.00000 -0.00033 -0.00005 -0.00038 0.03915 D13 -0.01499 0.00000 0.00040 0.00004 0.00044 -0.01456 D14 3.08742 0.00000 0.00054 0.00005 0.00059 3.08801 D15 3.09544 0.00000 0.00039 0.00006 0.00046 3.09590 D16 -0.08533 0.00000 0.00054 0.00007 0.00061 -0.08472 D17 -0.33648 -0.00001 0.00008 -0.00018 -0.00010 -0.33658 D18 -2.46496 -0.00001 0.00014 -0.00006 0.00008 -2.46489 D19 1.69224 0.00000 0.00012 -0.00011 0.00001 1.69225 D20 2.83652 0.00000 0.00009 -0.00021 -0.00012 2.83640 D21 0.70804 0.00000 0.00015 -0.00009 0.00006 0.70810 D22 -1.41795 0.00000 0.00013 -0.00014 -0.00001 -1.41795 D23 -0.00021 0.00000 -0.00012 -0.00013 -0.00025 -0.00046 D24 3.13925 0.00000 -0.00022 -0.00009 -0.00031 3.13894 D25 -3.10202 0.00000 -0.00026 -0.00014 -0.00040 -3.10242 D26 0.03744 -0.00001 -0.00036 -0.00010 -0.00046 0.03698 D27 -2.82535 -0.00001 -0.00061 -0.00011 -0.00072 -2.82607 D28 -0.83958 0.00000 -0.00054 0.00001 -0.00053 -0.84011 D29 1.28897 -0.00001 -0.00060 -0.00009 -0.00069 1.28828 D30 0.27679 -0.00001 -0.00047 -0.00010 -0.00057 0.27622 D31 2.26256 0.00000 -0.00040 0.00002 -0.00038 2.26218 D32 -1.89208 0.00000 -0.00046 -0.00008 -0.00053 -1.89261 D33 0.01335 0.00000 -0.00017 0.00006 -0.00011 0.01324 D34 -3.13405 0.00000 -0.00029 0.00008 -0.00022 -3.13427 D35 -3.12611 0.00000 -0.00008 0.00002 -0.00005 -3.12616 D36 0.00967 0.00000 -0.00020 0.00004 -0.00016 0.00951 D37 -2.39778 0.00000 -0.00076 0.00005 -0.00071 -2.39849 D38 -0.41510 0.00000 -0.00079 0.00001 -0.00078 -0.41588 D39 1.70766 0.00000 -0.00073 0.00015 -0.00058 1.70708 D40 -2.59285 0.00000 -0.00076 0.00011 -0.00065 -2.59350 D41 -0.25922 0.00001 -0.00072 0.00021 -0.00051 -0.25972 D42 1.72346 0.00000 -0.00075 0.00018 -0.00058 1.72289 D43 1.10445 -0.00001 -0.00036 -0.00013 -0.00049 1.10396 D44 -3.07611 0.00000 -0.00028 -0.00003 -0.00031 -3.07642 D45 -1.05379 0.00000 -0.00032 -0.00002 -0.00034 -1.05413 D46 -0.46686 0.00002 0.00092 0.00010 0.00102 -0.46584 D47 1.43223 0.00000 0.00088 0.00006 0.00093 1.43316 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002068 0.001800 NO RMS Displacement 0.000521 0.001200 YES Predicted change in Energy=-3.864795D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001407 -1.053419 -0.141490 2 6 0 1.710151 -1.555132 0.027724 3 6 0 0.627877 -0.678511 0.215767 4 6 0 0.857423 0.711219 0.210988 5 6 0 2.156071 1.206877 0.037695 6 6 0 3.227458 0.327627 -0.130288 7 1 0 -0.833315 -2.269981 0.133062 8 1 0 3.835965 -1.739304 -0.281347 9 1 0 1.543796 -2.630692 0.021884 10 6 0 -0.733515 -1.217003 0.456007 11 6 0 -0.310052 1.647444 0.342528 12 1 0 2.331446 2.282148 0.031783 13 1 0 4.236244 0.715918 -0.257868 14 1 0 -0.082065 2.682066 0.015538 15 8 0 -3.111053 -0.173433 0.631971 16 8 0 -1.335211 1.243061 -0.573107 17 16 0 -2.061583 -0.259330 -0.386562 18 1 0 -0.717759 1.676371 1.371328 19 1 0 -0.946866 -1.234053 1.548164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.429369 1.405397 0.000000 4 C 2.799081 2.428390 1.408568 0.000000 5 C 2.419843 2.797792 2.433470 1.400784 0.000000 6 C 1.399469 2.423215 2.808895 2.425012 1.396127 7 H 4.032430 2.644111 2.162105 3.428151 4.586291 8 H 1.089259 2.156045 3.415294 3.888338 3.406437 9 H 2.153859 1.088364 2.165065 3.416904 3.886137 10 C 3.785948 2.503849 1.483603 2.511803 3.794718 11 C 4.300547 3.799582 2.511145 1.502271 2.523646 12 H 3.406594 3.887255 3.420746 2.161638 1.089495 13 H 2.160769 3.408868 3.897316 3.411199 2.157665 14 H 4.846268 4.600656 3.440580 2.192049 2.680658 15 O 6.223727 5.051556 3.795778 4.087619 5.477318 16 O 4.926091 4.179128 2.858054 2.388578 3.544494 17 S 5.130741 4.009577 2.787778 3.133628 4.485350 18 H 4.855159 4.259417 2.948140 2.181537 3.202796 19 H 4.298420 3.078079 2.136288 2.971124 4.227041 6 7 8 9 10 6 C 0.000000 7 H 4.827711 0.000000 8 H 2.159931 4.717576 0.000000 9 H 3.407275 2.406891 2.478016 0.000000 10 C 4.291728 1.105900 4.657965 2.715349 0.000000 11 C 3.805188 3.957764 5.389689 4.673544 2.897802 12 H 2.156214 5.545074 4.305080 4.975589 4.670975 13 H 1.088437 5.896511 2.487748 4.304339 5.379991 14 H 4.064185 5.010086 5.915033 5.555975 3.977580 15 O 6.403813 3.135684 7.179635 5.298862 2.602439 16 O 4.674619 3.618292 5.976679 4.862988 2.733684 17 S 5.327678 2.412751 6.081321 4.334621 1.841419 18 H 4.431557 4.137674 5.927442 5.048407 3.034745 19 H 4.762460 1.757428 5.145664 3.237827 1.112932 11 12 13 14 15 11 C 0.000000 12 H 2.734397 0.000000 13 H 4.679426 2.482988 0.000000 14 H 1.108757 2.446474 4.752713 0.000000 15 O 3.353353 6.000908 7.454229 4.208162 0.000000 16 O 1.432782 3.858752 5.605209 1.996901 2.571436 17 S 2.689836 5.092428 6.374189 3.568191 1.464983 18 H 1.107019 3.385113 5.302725 1.803800 3.113885 19 H 3.187808 5.040874 5.824841 4.293346 2.578378 16 17 18 19 16 O 0.000000 17 S 1.679164 0.000000 18 H 2.085625 2.939894 0.000000 19 H 3.284311 2.436359 2.924779 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997966 -0.931182 -0.162412 2 6 0 1.724863 -1.489828 -0.040693 3 6 0 0.605322 -0.665209 0.163689 4 6 0 0.779400 0.731273 0.223673 5 6 0 2.060203 1.284342 0.097763 6 6 0 3.168611 0.455790 -0.086912 7 1 0 -0.789611 -2.307245 -0.016803 8 1 0 3.861564 -1.577177 -0.315304 9 1 0 1.601598 -2.569751 -0.096420 10 6 0 -0.737669 -1.266434 0.353372 11 6 0 -0.426614 1.614561 0.372511 12 1 0 2.192703 2.364848 0.141917 13 1 0 4.163277 0.888362 -0.177551 14 1 0 -0.234129 2.670691 0.095233 15 8 0 -3.157665 -0.325123 0.527278 16 8 0 -1.418140 1.211264 -0.579901 17 16 0 -2.087369 -0.325065 -0.473043 18 1 0 -0.853677 1.582200 1.393324 19 1 0 -0.969879 -1.339908 1.439327 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255106 0.6885918 0.5673346 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 341.1030294776 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Diels Alder 2\exo\exo_product_pm6_final.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) = -0.789677986494E-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 -0.000007442 -0.000020857 -0.000001943 2 6 0.000023336 -0.000008565 0.000000197 3 6 -0.000016774 0.000002891 0.000000419 4 6 -0.000018544 -0.000005427 0.000004743 5 6 0.000023807 0.000006349 -0.000000411 6 6 0.000003689 0.000021296 0.000001087 7 1 -0.000002824 -0.000001449 0.000002076 8 1 0.000003504 0.000000961 0.000001840 9 1 -0.000003188 -0.000001997 -0.000003337 10 6 0.000012746 -0.000008832 0.000002850 11 6 0.000005826 0.000000863 -0.000014970 12 1 -0.000001779 0.000003252 -0.000002027 13 1 0.000002144 -0.000002483 -0.000000684 14 1 -0.000002105 0.000001311 0.000000003 15 8 0.000011580 0.000000072 -0.000012575 16 8 -0.000008038 0.000002935 0.000004847 17 16 -0.000015775 0.000008270 0.000009698 18 1 -0.000004749 0.000001425 0.000008726 19 1 -0.000005414 -0.000000016 -0.000000539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023807 RMS 0.000008789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025316 RMS 0.000005072 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= -5.02D-08 DEPred=-3.86D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.13D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00121 0.00720 0.01331 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 --- 0.14825 0.15441 0.16000 0.16002 0.16009 Eigenvalues --- 0.18812 0.21998 0.22242 0.22755 0.22861 Eigenvalues --- 0.23784 0.24544 0.31496 0.31845 0.32696 Eigenvalues --- 0.32954 0.33247 0.34024 0.34887 0.34901 Eigenvalues --- 0.34989 0.35044 0.36294 0.37993 0.40569 Eigenvalues --- 0.41684 0.43136 0.44991 0.45804 0.50558 Eigenvalues --- 0.88076 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.42324675D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02028 0.02225 -0.06624 0.03066 -0.00694 Iteration 1 RMS(Cart)= 0.00007646 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 2.63730 0.00000 0.00000 -0.00001 -0.00001 2.63728 R2 2.64461 0.00002 0.00000 0.00004 0.00005 2.64466 R3 2.05840 0.00000 0.00000 0.00001 0.00001 2.05841 R4 2.65582 0.00002 0.00001 0.00005 0.00005 2.65587 R5 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.66181 0.00001 0.00001 0.00001 0.00001 2.66182 R7 2.80360 0.00000 0.00000 0.00000 0.00000 2.80360 R8 2.64710 0.00003 0.00000 0.00005 0.00006 2.64715 R9 2.83888 0.00001 0.00000 0.00001 0.00001 2.83890 R10 2.63830 0.00000 0.00000 0.00000 -0.00001 2.63829 R11 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 R14 3.47978 0.00001 0.00002 0.00004 0.00006 3.47984 R15 2.10314 0.00000 -0.00002 0.00001 -0.00002 2.10312 R16 2.09525 0.00000 -0.00001 0.00001 0.00000 2.09524 R17 2.70756 0.00000 0.00000 0.00000 0.00000 2.70756 R18 2.09196 0.00001 0.00000 0.00003 0.00004 2.09200 R19 2.76842 -0.00002 -0.00001 -0.00002 -0.00003 2.76839 R20 3.17316 0.00000 0.00000 -0.00001 -0.00001 3.17315 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09219 0.00000 0.00001 0.00002 0.00002 2.09221 A3 2.09285 0.00000 -0.00001 -0.00002 -0.00003 2.09282 A4 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A5 2.08983 0.00000 0.00001 0.00001 0.00002 2.08985 A6 2.09373 0.00000 0.00000 -0.00002 -0.00003 2.09371 A7 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A8 2.09661 0.00001 0.00002 -0.00001 0.00001 2.09662 A9 2.10389 0.00000 -0.00002 0.00001 0.00000 2.10388 A10 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A11 2.08051 0.00000 -0.00002 0.00003 0.00001 2.08053 A12 2.10690 0.00000 0.00002 -0.00003 -0.00001 2.10689 A13 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A14 2.09339 0.00000 -0.00001 -0.00002 -0.00002 2.09336 A15 2.09137 0.00000 0.00001 0.00001 0.00002 2.09139 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A17 2.09534 0.00000 -0.00001 -0.00002 -0.00003 2.09531 A18 2.09518 0.00000 0.00000 0.00002 0.00003 2.09521 A19 1.96180 0.00000 0.00002 0.00002 0.00004 1.96184 A20 1.98117 0.00000 -0.00004 0.00002 -0.00002 1.98115 A21 1.91812 0.00000 0.00003 0.00003 0.00005 1.91817 A22 1.87180 0.00000 0.00001 -0.00001 0.00000 1.87180 A23 1.82831 0.00000 -0.00001 -0.00001 -0.00002 1.82829 A24 1.89519 -0.00001 0.00000 -0.00006 -0.00006 1.89513 A25 1.97786 0.00000 0.00001 0.00002 0.00003 1.97789 A26 1.90096 0.00000 0.00001 0.00004 0.00006 1.90102 A27 1.96478 0.00000 -0.00001 -0.00002 -0.00002 1.96476 A28 1.79468 0.00000 0.00000 0.00000 -0.00001 1.79468 A29 1.90226 0.00000 0.00000 -0.00001 -0.00002 1.90224 A30 1.91534 0.00000 -0.00001 -0.00003 -0.00004 1.91530 A31 2.08408 0.00000 0.00002 0.00000 0.00002 2.08410 A32 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A33 1.77641 0.00000 0.00001 0.00003 0.00004 1.77645 A34 1.91205 0.00000 -0.00001 -0.00001 -0.00001 1.91203 D1 -0.00430 0.00000 -0.00002 -0.00001 -0.00003 -0.00432 D2 -3.13712 0.00000 0.00003 -0.00011 -0.00008 -3.13720 D3 3.13583 0.00000 -0.00004 0.00000 -0.00005 3.13579 D4 0.00301 0.00000 0.00001 -0.00011 -0.00010 0.00291 D5 -0.01089 0.00000 0.00002 0.00001 0.00003 -0.01085 D6 3.13662 0.00000 0.00002 0.00005 0.00007 3.13669 D7 3.13217 0.00000 0.00004 0.00001 0.00005 3.13222 D8 -0.00351 0.00000 0.00004 0.00005 0.00009 -0.00342 D9 0.01694 0.00000 -0.00001 0.00000 -0.00002 0.01692 D10 -3.09365 0.00000 -0.00002 0.00001 -0.00001 -3.09366 D11 -3.13344 0.00000 -0.00007 0.00010 0.00004 -3.13341 D12 0.03915 0.00000 -0.00008 0.00012 0.00004 0.03919 D13 -0.01456 0.00000 0.00005 0.00000 0.00005 -0.01450 D14 3.08801 0.00000 0.00007 0.00001 0.00008 3.08809 D15 3.09590 0.00000 0.00006 -0.00001 0.00005 3.09595 D16 -0.08472 0.00000 0.00009 -0.00001 0.00008 -0.08464 D17 -0.33658 0.00000 0.00010 -0.00012 -0.00002 -0.33660 D18 -2.46489 0.00000 0.00011 -0.00014 -0.00003 -2.46492 D19 1.69225 0.00000 0.00011 -0.00010 0.00001 1.69226 D20 2.83640 0.00000 0.00009 -0.00010 -0.00001 2.83639 D21 0.70810 0.00000 0.00009 -0.00012 -0.00003 0.70807 D22 -1.41795 0.00000 0.00010 -0.00009 0.00002 -1.41794 D23 -0.00046 0.00000 -0.00005 0.00000 -0.00005 -0.00051 D24 3.13894 0.00000 0.00001 -0.00010 -0.00010 3.13885 D25 -3.10242 0.00000 -0.00007 -0.00001 -0.00008 -3.10250 D26 0.03698 0.00000 -0.00002 -0.00011 -0.00013 0.03685 D27 -2.82607 0.00000 -0.00012 0.00006 -0.00007 -2.82614 D28 -0.84011 0.00000 -0.00011 0.00009 -0.00002 -0.84013 D29 1.28828 0.00000 -0.00012 0.00007 -0.00005 1.28824 D30 0.27622 0.00000 -0.00010 0.00006 -0.00003 0.27619 D31 2.26218 0.00000 -0.00009 0.00010 0.00001 2.26219 D32 -1.89261 0.00000 -0.00009 0.00008 -0.00001 -1.89263 D33 0.01324 0.00000 0.00001 -0.00001 0.00000 0.01324 D34 -3.13427 0.00000 0.00001 -0.00005 -0.00003 -3.13430 D35 -3.12616 0.00000 -0.00004 0.00009 0.00005 -3.12611 D36 0.00951 0.00000 -0.00004 0.00006 0.00001 0.00953 D37 -2.39849 0.00000 -0.00024 0.00013 -0.00011 -2.39860 D38 -0.41588 0.00000 -0.00024 0.00013 -0.00011 -0.41600 D39 1.70708 0.00000 -0.00024 0.00009 -0.00014 1.70693 D40 -2.59350 0.00000 -0.00024 0.00009 -0.00015 -2.59364 D41 -0.25972 0.00000 -0.00023 0.00014 -0.00009 -0.25982 D42 1.72289 0.00000 -0.00023 0.00014 -0.00009 1.72279 D43 1.10396 0.00000 -0.00010 -0.00006 -0.00017 1.10379 D44 -3.07642 0.00000 -0.00009 -0.00002 -0.00011 -3.07653 D45 -1.05413 0.00000 -0.00010 -0.00005 -0.00015 -1.05428 D46 -0.46584 0.00000 0.00025 -0.00004 0.00021 -0.46563 D47 1.43316 0.00000 0.00025 -0.00003 0.00022 1.43338 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000306 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-5.493102D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1059 -DE/DX = 0.0 ! ! R14 R(10,17) 1.8414 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1129 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1088 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,18) 1.107 -DE/DX = 0.0 ! ! R19 R(15,17) 1.465 -DE/DX = 0.0 ! ! R20 R(16,17) 1.6792 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2149 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8736 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9115 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2978 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7382 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9621 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3052 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1269 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5438 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0405 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2046 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7165 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2311 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9423 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8266 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9005 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0539 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0448 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.4028 -DE/DX = 0.0 ! ! A20 A(3,10,17) 113.5125 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.9 -DE/DX = 0.0 ! ! A22 A(7,10,17) 107.2465 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.7547 -DE/DX = 0.0 ! ! A24 A(17,10,19) 108.5863 -DE/DX = 0.0 ! ! A25 A(4,11,14) 113.3231 -DE/DX = 0.0 ! ! A26 A(4,11,16) 108.9169 -DE/DX = 0.0 ! ! A27 A(4,11,18) 112.5738 -DE/DX = 0.0 ! ! A28 A(14,11,16) 102.8278 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.9913 -DE/DX = 0.0 ! ! A30 A(16,11,18) 109.741 -DE/DX = 0.0 ! ! A31 A(11,16,17) 119.409 -DE/DX = 0.0 ! ! A32 A(10,17,15) 103.24 -DE/DX = 0.0 ! ! A33 A(10,17,16) 101.781 -DE/DX = 0.0 ! ! A34 A(15,17,16) 109.5521 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2461 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.7437 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.6701 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1725 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7152 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.4601 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2009 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.9705 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.2532 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.5331 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.2433 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8339 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 176.9297 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 177.3821 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8542 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -19.2849 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) -141.2275 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) 96.9588 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 162.5137 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) 40.571 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) -81.2426 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0263 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.8481 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.7557 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.1187 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -161.9219 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -48.1349 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 73.8131 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 15.8262 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 129.6133 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -108.4388 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.7586 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.5803 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.116 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.5451 -DE/DX = 0.0 ! ! D37 D(3,10,17,15) -137.4236 -DE/DX = 0.0 ! ! D38 D(3,10,17,16) -23.8284 -DE/DX = 0.0 ! ! D39 D(7,10,17,15) 97.8084 -DE/DX = 0.0 ! ! D40 D(7,10,17,16) -148.5963 -DE/DX = 0.0 ! ! D41 D(19,10,17,15) -14.8811 -DE/DX = 0.0 ! ! D42 D(19,10,17,16) 98.7141 -DE/DX = 0.0 ! ! D43 D(4,11,16,17) 63.2523 -DE/DX = 0.0 ! ! D44 D(14,11,16,17) -176.2657 -DE/DX = 0.0 ! ! D45 D(18,11,16,17) -60.3972 -DE/DX = 0.0 ! ! D46 D(11,16,17,10) -26.6905 -DE/DX = 0.0 ! ! D47 D(11,16,17,15) 82.1143 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001407 -1.053419 -0.141490 2 6 0 1.710151 -1.555132 0.027724 3 6 0 0.627877 -0.678511 0.215767 4 6 0 0.857423 0.711219 0.210988 5 6 0 2.156071 1.206877 0.037695 6 6 0 3.227458 0.327627 -0.130288 7 1 0 -0.833315 -2.269981 0.133062 8 1 0 3.835965 -1.739304 -0.281347 9 1 0 1.543796 -2.630692 0.021884 10 6 0 -0.733515 -1.217003 0.456007 11 6 0 -0.310052 1.647444 0.342528 12 1 0 2.331446 2.282148 0.031783 13 1 0 4.236244 0.715918 -0.257868 14 1 0 -0.082065 2.682066 0.015538 15 8 0 -3.111053 -0.173433 0.631971 16 8 0 -1.335211 1.243061 -0.573107 17 16 0 -2.061583 -0.259330 -0.386562 18 1 0 -0.717759 1.676371 1.371328 19 1 0 -0.946866 -1.234053 1.548164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.429369 1.405397 0.000000 4 C 2.799081 2.428390 1.408568 0.000000 5 C 2.419843 2.797792 2.433470 1.400784 0.000000 6 C 1.399469 2.423215 2.808895 2.425012 1.396127 7 H 4.032430 2.644111 2.162105 3.428151 4.586291 8 H 1.089259 2.156045 3.415294 3.888338 3.406437 9 H 2.153859 1.088364 2.165065 3.416904 3.886137 10 C 3.785948 2.503849 1.483603 2.511803 3.794718 11 C 4.300547 3.799582 2.511145 1.502271 2.523646 12 H 3.406594 3.887255 3.420746 2.161638 1.089495 13 H 2.160769 3.408868 3.897316 3.411199 2.157665 14 H 4.846268 4.600656 3.440580 2.192049 2.680658 15 O 6.223727 5.051556 3.795778 4.087619 5.477318 16 O 4.926091 4.179128 2.858054 2.388578 3.544494 17 S 5.130741 4.009577 2.787778 3.133628 4.485350 18 H 4.855159 4.259417 2.948140 2.181537 3.202796 19 H 4.298420 3.078079 2.136288 2.971124 4.227041 6 7 8 9 10 6 C 0.000000 7 H 4.827711 0.000000 8 H 2.159931 4.717576 0.000000 9 H 3.407275 2.406891 2.478016 0.000000 10 C 4.291728 1.105900 4.657965 2.715349 0.000000 11 C 3.805188 3.957764 5.389689 4.673544 2.897802 12 H 2.156214 5.545074 4.305080 4.975589 4.670975 13 H 1.088437 5.896511 2.487748 4.304339 5.379991 14 H 4.064185 5.010086 5.915033 5.555975 3.977580 15 O 6.403813 3.135684 7.179635 5.298862 2.602439 16 O 4.674619 3.618292 5.976679 4.862988 2.733684 17 S 5.327678 2.412751 6.081321 4.334621 1.841419 18 H 4.431557 4.137674 5.927442 5.048407 3.034745 19 H 4.762460 1.757428 5.145664 3.237827 1.112932 11 12 13 14 15 11 C 0.000000 12 H 2.734397 0.000000 13 H 4.679426 2.482988 0.000000 14 H 1.108757 2.446474 4.752713 0.000000 15 O 3.353353 6.000908 7.454229 4.208162 0.000000 16 O 1.432782 3.858752 5.605209 1.996901 2.571436 17 S 2.689836 5.092428 6.374189 3.568191 1.464983 18 H 1.107019 3.385113 5.302725 1.803800 3.113885 19 H 3.187808 5.040874 5.824841 4.293346 2.578378 16 17 18 19 16 O 0.000000 17 S 1.679164 0.000000 18 H 2.085625 2.939894 0.000000 19 H 3.284311 2.436359 2.924779 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997966 -0.931182 -0.162412 2 6 0 1.724863 -1.489828 -0.040693 3 6 0 0.605322 -0.665209 0.163689 4 6 0 0.779400 0.731273 0.223673 5 6 0 2.060203 1.284342 0.097763 6 6 0 3.168611 0.455790 -0.086912 7 1 0 -0.789611 -2.307245 -0.016803 8 1 0 3.861564 -1.577177 -0.315304 9 1 0 1.601598 -2.569751 -0.096420 10 6 0 -0.737669 -1.266434 0.353372 11 6 0 -0.426614 1.614561 0.372511 12 1 0 2.192703 2.364848 0.141917 13 1 0 4.163277 0.888362 -0.177551 14 1 0 -0.234129 2.670691 0.095233 15 8 0 -3.157665 -0.325123 0.527278 16 8 0 -1.418140 1.211264 -0.579901 17 16 0 -2.087369 -0.325065 -0.473043 18 1 0 -0.853677 1.582200 1.393324 19 1 0 -0.969879 -1.339908 1.439327 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255106 0.6885918 0.5673346 ********************************************************************** 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 0.02882 0.30696 -0.21955 -0.15098 0.36053 2 1PX -0.01699 -0.09889 0.04656 -0.06042 -0.04430 3 1PY 0.00712 0.06950 -0.03946 -0.11449 -0.02415 4 1PZ 0.00255 0.01734 -0.00894 0.00023 0.00383 5 2 C 1S 0.05811 0.32380 -0.18362 0.18947 0.29214 6 1PX -0.02542 0.00043 -0.03879 -0.16876 0.10617 7 1PY 0.02357 0.12510 -0.04904 -0.00470 0.00591 8 1PZ 0.00426 0.00907 -0.00015 0.02323 -0.01416 9 3 C 1S 0.15802 0.36638 -0.05445 0.40559 -0.04528 10 1PX -0.04853 0.09682 -0.08981 -0.10180 0.07738 11 1PY 0.02178 0.06030 0.05207 -0.11167 -0.16548 12 1PZ 0.00246 -0.00854 0.00771 0.01290 -0.02785 13 4 C 1S 0.13614 0.38616 0.06610 -0.01073 -0.39829 14 1PX -0.04638 0.06548 -0.14802 -0.11089 0.00912 15 1PY -0.02673 -0.06333 0.06624 -0.16875 -0.10191 16 1PZ -0.00316 -0.01562 0.00183 0.01146 -0.01945 17 5 C 1S 0.04611 0.33291 -0.10999 -0.30109 -0.25340 18 1PX -0.02294 -0.03504 -0.06221 -0.06709 0.15213 19 1PY -0.01834 -0.11933 0.06336 0.03182 -0.03079 20 1PZ 0.00045 -0.00343 0.00728 0.01175 -0.02354 21 6 C 1S 0.02687 0.30639 -0.20262 -0.33282 0.12036 22 1PX -0.01673 -0.11472 0.04470 0.04997 0.05323 23 1PY -0.00481 -0.04468 0.04223 -0.01897 -0.15163 24 1PZ 0.00146 0.01057 -0.00320 -0.00641 -0.01722 25 7 H 1S 0.07888 0.03200 -0.02007 0.19529 0.00351 26 8 H 1S 0.00604 0.08676 -0.07203 -0.05849 0.15378 27 9 H 1S 0.01996 0.09407 -0.05956 0.10091 0.12471 28 10 C 1S 0.23192 0.08726 -0.01225 0.44145 -0.02785 29 1PX -0.04991 0.09982 0.01381 0.11243 -0.00170 30 1PY 0.07261 0.02397 0.02893 0.01407 -0.02587 31 1PZ -0.02522 -0.00377 -0.00257 -0.01310 -0.01614 32 11 C 1S 0.16115 0.18107 0.35703 -0.09944 -0.26645 33 1PX -0.04582 0.04946 -0.10908 0.02859 -0.18794 34 1PY -0.07158 -0.04999 -0.06430 -0.03239 0.00293 35 1PZ -0.03868 -0.02531 -0.10943 0.04078 -0.06858 36 12 H 1S 0.01369 0.09940 -0.02195 -0.12625 -0.12386 37 13 H 1S 0.00539 0.08615 -0.06563 -0.13327 0.04946 38 14 H 1S 0.04343 0.06846 0.13035 -0.06315 -0.12685 39 15 O 1S 0.47022 -0.24422 -0.33622 -0.18700 -0.13306 40 1PX 0.21760 -0.08185 -0.08829 -0.02089 -0.01675 41 1PY 0.00873 0.00107 0.02105 -0.02018 0.02143 42 1PZ -0.16647 0.07857 0.09285 0.04593 0.01481 43 16 O 1S 0.32452 0.07905 0.59707 -0.20640 0.41898 44 1PX 0.00070 0.07350 0.13742 -0.01271 -0.07839 45 1PY -0.12125 0.02229 -0.00705 -0.02891 -0.08756 46 1PZ 0.09595 0.03306 0.14164 -0.03830 -0.01340 47 17 S 1S 0.57416 -0.15251 -0.08846 0.02184 0.06609 48 1PX -0.05118 0.11357 0.18567 0.14058 0.07117 49 1PY 0.06733 0.00452 0.12772 -0.09946 0.12193 50 1PZ 0.23574 -0.07904 -0.09888 -0.00696 -0.05454 51 1D 0 -0.00365 -0.00591 -0.01743 -0.00588 -0.01520 52 1D+1 -0.04776 0.02847 0.03678 0.02840 0.00842 53 1D-1 -0.00690 0.00252 0.00420 -0.00692 -0.00313 54 1D+2 0.02412 -0.01125 -0.02690 -0.00096 -0.02387 55 1D-2 0.00737 -0.00014 0.01541 -0.01637 0.01551 56 18 H 1S 0.07074 0.06272 0.13007 -0.02908 -0.11221 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 0.17634 0.28053 0.23753 -0.01768 -0.21940 2 1PX -0.10662 0.14617 0.04371 -0.16227 -0.08420 3 1PY -0.16705 0.07093 -0.06228 -0.24047 0.11834 4 1PZ 0.00230 -0.01267 -0.01122 0.00258 0.01728 5 2 C 1S 0.32380 -0.12603 -0.09551 0.30201 0.15642 6 1PX 0.07453 0.14318 0.21458 0.09923 -0.21975 7 1PY -0.00019 -0.05843 0.04707 -0.17917 0.00725 8 1PZ -0.00821 -0.02001 -0.03031 -0.02775 0.02228 9 3 C 1S 0.03803 -0.19599 -0.10110 -0.27454 0.12797 10 1PX 0.16202 -0.19738 -0.00123 0.07479 0.12841 11 1PY -0.00850 -0.07618 0.25827 -0.21599 -0.11418 12 1PZ -0.01760 0.03067 -0.00463 -0.03356 -0.04564 13 4 C 1S 0.05679 -0.17343 0.25410 -0.09597 -0.17862 14 1PX -0.13363 -0.18471 -0.06768 0.15519 -0.13892 15 1PY 0.02205 0.13585 -0.00429 0.31348 -0.07398 16 1PZ 0.01783 0.03739 0.02035 -0.00035 0.03975 17 5 C 1S -0.28703 -0.14616 -0.15195 0.30060 -0.08856 18 1PX -0.13717 0.12515 -0.20322 -0.07312 0.25778 19 1PY 0.02349 0.02716 -0.04598 0.17446 -0.01066 20 1PZ 0.01765 -0.01254 0.02571 0.01944 -0.02302 21 6 C 1S -0.28157 0.24812 -0.14404 -0.21355 0.20145 22 1PX 0.03765 0.12613 0.02549 -0.12817 0.07094 23 1PY -0.14867 -0.12475 -0.20586 0.14110 0.16126 24 1PZ -0.01416 -0.02348 -0.01596 0.02449 0.00485 25 7 H 1S -0.12407 0.16186 -0.12589 0.10701 -0.16385 26 8 H 1S 0.08698 0.16958 0.14882 0.00057 -0.18705 27 9 H 1S 0.14143 -0.02963 -0.08507 0.23684 0.07994 28 10 C 1S -0.28671 0.31364 -0.14196 0.07445 -0.24169 29 1PX 0.05839 -0.08873 -0.14999 -0.15346 0.05038 30 1PY -0.01343 -0.04468 0.14047 -0.10894 0.12969 31 1PZ 0.02108 0.02319 -0.06152 -0.02971 -0.11074 32 11 C 1S 0.31058 0.33307 -0.01353 0.07127 0.21297 33 1PX -0.00170 -0.02234 0.18105 0.04604 -0.06380 34 1PY 0.03846 0.07001 -0.11174 0.11506 0.06732 35 1PZ 0.00346 0.05456 0.10449 0.03119 0.19303 36 12 H 1S -0.12456 -0.03937 -0.11005 0.23383 -0.02778 37 13 H 1S -0.13970 0.15050 -0.09798 -0.13268 0.17185 38 14 H 1S 0.15129 0.17106 -0.06173 0.10111 0.10232 39 15 O 1S 0.31410 -0.07832 -0.33252 -0.20447 -0.23219 40 1PX -0.00810 0.01852 0.07707 0.05532 0.09312 41 1PY 0.00212 -0.04313 0.02072 -0.01353 0.04740 42 1PZ -0.02554 0.02753 -0.05329 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0.81136 26 8 H 1S 0.85412 27 9 H 1S 0.84641 28 10 C 1S 1.13563 29 1PX 1.09588 30 1PY 1.17209 31 1PZ 1.20833 32 11 C 1S 1.09790 33 1PX 0.88610 34 1PY 1.04868 35 1PZ 0.98805 36 12 H 1S 0.85109 37 13 H 1S 0.84914 38 14 H 1S 0.84542 39 15 O 1S 1.88507 40 1PX 1.49436 41 1PY 1.70008 42 1PZ 1.62409 43 16 O 1S 1.86898 44 1PX 1.59200 45 1PY 1.50870 46 1PZ 1.58911 47 17 S 1S 1.83800 48 1PX 0.77483 49 1PY 0.76270 50 1PZ 1.04891 51 1D 0 0.08567 52 1D+1 0.07034 53 1D-1 0.03363 54 1D+2 0.06082 55 1D-2 0.10477 56 18 H 1S 0.86160 57 19 H 1S 0.79084 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111162 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207576 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904300 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100437 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125093 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166730 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.811360 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854125 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846410 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611934 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020730 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851093 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845418 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.703598 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.558790 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779661 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861600 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.790842 Mulliken charges: 1 1 C -0.111162 2 C -0.207576 3 C 0.095700 4 C -0.100437 5 C -0.125093 6 C -0.166730 7 H 0.188640 8 H 0.145875 9 H 0.153590 10 C -0.611934 11 C -0.020730 12 H 0.148907 13 H 0.150860 14 H 0.154582 15 O -0.703598 16 O -0.558790 17 S 1.220339 18 H 0.138400 19 H 0.209158 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034713 2 C -0.053985 3 C 0.095700 4 C -0.100437 5 C 0.023814 6 C -0.015870 10 C -0.214137 11 C 0.272252 15 O -0.703598 16 O -0.558790 17 S 1.220339 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030294776D+02 E-N=-6.104234706608D+02 KE=-3.436857091635D+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 -0.982881 -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 -0.494423 -0.437675 21 O -0.475209 -0.434420 22 O -0.468360 -0.425729 23 O -0.454668 -0.354935 24 O -0.449176 -0.417584 25 O -0.406904 -0.288816 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 -0.209494 51 V 0.213650 -0.151602 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=-3.436857091635D+01 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RPM6|ZDO|C8H8O2S1|EO1013|16-Dec-20 17|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,3.0014069371,-1.05341938 77,-0.141489653|C,1.7101509216,-1.555132474,0.0277235609|C,0.627877135 8,-0.6785112115,0.2157667251|C,0.8574227554,0.7112187839,0.2109882644| C,2.1560714736,1.2068768918,0.0376947222|C,3.2274584053,0.3276265264,- 0.1302880385|H,-0.8333146307,-2.2699808106,0.1330623163|H,3.8359651743 ,-1.7393044077,-0.2813470688|H,1.5437956792,-2.6306915781,0.0218839694 |C,-0.7335147588,-1.2170030472,0.4560067007|C,-0.3100524814,1.64744435 69,0.3425276309|H,2.3314459804,2.2821483373,0.0317831492|H,4.236244093 7,0.7159178022,-0.2578680116|H,-0.0820650003,2.6820663041,0.0155381222 |O,-3.1110528344,-0.1734327653,0.6319707254|O,-1.3352108837,1.24306074 46,-0.5731071904|S,-2.0615825911,-0.2593298361,-0.3865623967|H,-0.7177 585103,1.6763711834,1.3713275611|H,-0.9468658658,-1.2340534124,1.54816 39114||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=6.746e-00 9|RMSF=8.789e-006|Dipole=1.5400812,-0.4387325,-0.3393223|PG=C01 [X(C8H 8O2S1)]||@ ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. -- AGNES ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 17:26:58 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Diels Alder 2\exo\exo_product_pm6_final.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.0014069371,-1.0534193877,-0.141489653 C,0,1.7101509216,-1.555132474,0.0277235609 C,0,0.6278771358,-0.6785112115,0.2157667251 C,0,0.8574227554,0.7112187839,0.2109882644 C,0,2.1560714736,1.2068768918,0.0376947222 C,0,3.2274584053,0.3276265264,-0.1302880385 H,0,-0.8333146307,-2.2699808106,0.1330623163 H,0,3.8359651743,-1.7393044077,-0.2813470688 H,0,1.5437956792,-2.6306915781,0.0218839694 C,0,-0.7335147588,-1.2170030472,0.4560067007 C,0,-0.3100524814,1.6474443569,0.3425276309 H,0,2.3314459804,2.2821483373,0.0317831492 H,0,4.2362440937,0.7159178022,-0.2578680116 H,0,-0.0820650003,2.6820663041,0.0155381222 O,0,-3.1110528344,-0.1734327653,0.6319707254 O,0,-1.3352108837,1.2430607446,-0.5731071904 S,0,-2.0615825911,-0.2593298361,-0.3865623967 H,0,-0.7177585103,1.6763711834,1.3713275611 H,0,-0.9468658658,-1.2340534124,1.5481639114 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4054 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1059 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.8414 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1129 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1088 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.4328 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.107 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.465 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.6792 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2149 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8736 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9115 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2978 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7382 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9621 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3052 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1269 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.5438 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0405 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.2046 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7165 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2311 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9423 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.8266 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9005 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0539 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0448 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 112.4028 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 113.5125 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 109.9 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 107.2465 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 104.7547 calculate D2E/DX2 analytically ! ! A24 A(17,10,19) 108.5863 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 113.3231 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 108.9169 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 112.5738 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 102.8278 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 108.9913 calculate D2E/DX2 analytically ! ! A30 A(16,11,18) 109.741 calculate D2E/DX2 analytically ! ! A31 A(11,16,17) 119.409 calculate D2E/DX2 analytically ! ! A32 A(10,17,15) 103.24 calculate D2E/DX2 analytically ! ! A33 A(10,17,16) 101.781 calculate D2E/DX2 analytically ! ! A34 A(15,17,16) 109.5521 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.2461 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.7437 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.6701 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.1725 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.6237 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7152 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.4601 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2009 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.9705 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -177.2532 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.5331 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 2.2433 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8339 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 176.9297 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 177.3821 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -4.8542 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -19.2849 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) -141.2275 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) 96.9588 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 162.5137 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) 40.571 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) -81.2426 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0263 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.8481 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -177.7557 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 2.1187 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -161.9219 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) -48.1349 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 73.8131 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 15.8262 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) 129.6133 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -108.4388 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.7586 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.5803 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.116 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.5451 calculate D2E/DX2 analytically ! ! D37 D(3,10,17,15) -137.4236 calculate D2E/DX2 analytically ! ! D38 D(3,10,17,16) -23.8284 calculate D2E/DX2 analytically ! ! D39 D(7,10,17,15) 97.8084 calculate D2E/DX2 analytically ! ! D40 D(7,10,17,16) -148.5963 calculate D2E/DX2 analytically ! ! D41 D(19,10,17,15) -14.8811 calculate D2E/DX2 analytically ! ! D42 D(19,10,17,16) 98.7141 calculate D2E/DX2 analytically ! ! D43 D(4,11,16,17) 63.2523 calculate D2E/DX2 analytically ! ! D44 D(14,11,16,17) -176.2657 calculate D2E/DX2 analytically ! ! D45 D(18,11,16,17) -60.3972 calculate D2E/DX2 analytically ! ! D46 D(11,16,17,10) -26.6905 calculate D2E/DX2 analytically ! ! D47 D(11,16,17,15) 82.1143 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 3.001407 -1.053419 -0.141490 2 6 0 1.710151 -1.555132 0.027724 3 6 0 0.627877 -0.678511 0.215767 4 6 0 0.857423 0.711219 0.210988 5 6 0 2.156071 1.206877 0.037695 6 6 0 3.227458 0.327627 -0.130288 7 1 0 -0.833315 -2.269981 0.133062 8 1 0 3.835965 -1.739304 -0.281347 9 1 0 1.543796 -2.630692 0.021884 10 6 0 -0.733515 -1.217003 0.456007 11 6 0 -0.310052 1.647444 0.342528 12 1 0 2.331446 2.282148 0.031783 13 1 0 4.236244 0.715918 -0.257868 14 1 0 -0.082065 2.682066 0.015538 15 8 0 -3.111053 -0.173433 0.631971 16 8 0 -1.335211 1.243061 -0.573107 17 16 0 -2.061583 -0.259330 -0.386562 18 1 0 -0.717759 1.676371 1.371328 19 1 0 -0.946866 -1.234053 1.548164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.429369 1.405397 0.000000 4 C 2.799081 2.428390 1.408568 0.000000 5 C 2.419843 2.797792 2.433470 1.400784 0.000000 6 C 1.399469 2.423215 2.808895 2.425012 1.396127 7 H 4.032430 2.644111 2.162105 3.428151 4.586291 8 H 1.089259 2.156045 3.415294 3.888338 3.406437 9 H 2.153859 1.088364 2.165065 3.416904 3.886137 10 C 3.785948 2.503849 1.483603 2.511803 3.794718 11 C 4.300547 3.799582 2.511145 1.502271 2.523646 12 H 3.406594 3.887255 3.420746 2.161638 1.089495 13 H 2.160769 3.408868 3.897316 3.411199 2.157665 14 H 4.846268 4.600656 3.440580 2.192049 2.680658 15 O 6.223727 5.051556 3.795778 4.087619 5.477318 16 O 4.926091 4.179128 2.858054 2.388578 3.544494 17 S 5.130741 4.009577 2.787778 3.133628 4.485350 18 H 4.855159 4.259417 2.948140 2.181537 3.202796 19 H 4.298420 3.078079 2.136288 2.971124 4.227041 6 7 8 9 10 6 C 0.000000 7 H 4.827711 0.000000 8 H 2.159931 4.717576 0.000000 9 H 3.407275 2.406891 2.478016 0.000000 10 C 4.291728 1.105900 4.657965 2.715349 0.000000 11 C 3.805188 3.957764 5.389689 4.673544 2.897802 12 H 2.156214 5.545074 4.305080 4.975589 4.670975 13 H 1.088437 5.896511 2.487748 4.304339 5.379991 14 H 4.064185 5.010086 5.915033 5.555975 3.977580 15 O 6.403813 3.135684 7.179635 5.298862 2.602439 16 O 4.674619 3.618292 5.976679 4.862988 2.733684 17 S 5.327678 2.412751 6.081321 4.334621 1.841419 18 H 4.431557 4.137674 5.927442 5.048407 3.034745 19 H 4.762460 1.757428 5.145664 3.237827 1.112932 11 12 13 14 15 11 C 0.000000 12 H 2.734397 0.000000 13 H 4.679426 2.482988 0.000000 14 H 1.108757 2.446474 4.752713 0.000000 15 O 3.353353 6.000908 7.454229 4.208162 0.000000 16 O 1.432782 3.858752 5.605209 1.996901 2.571436 17 S 2.689836 5.092428 6.374189 3.568191 1.464983 18 H 1.107019 3.385113 5.302725 1.803800 3.113885 19 H 3.187808 5.040874 5.824841 4.293346 2.578378 16 17 18 19 16 O 0.000000 17 S 1.679164 0.000000 18 H 2.085625 2.939894 0.000000 19 H 3.284311 2.436359 2.924779 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997966 -0.931182 -0.162412 2 6 0 1.724863 -1.489828 -0.040693 3 6 0 0.605322 -0.665209 0.163689 4 6 0 0.779400 0.731273 0.223673 5 6 0 2.060203 1.284342 0.097763 6 6 0 3.168611 0.455790 -0.086912 7 1 0 -0.789611 -2.307245 -0.016803 8 1 0 3.861564 -1.577177 -0.315304 9 1 0 1.601598 -2.569751 -0.096420 10 6 0 -0.737669 -1.266434 0.353372 11 6 0 -0.426614 1.614561 0.372511 12 1 0 2.192703 2.364848 0.141917 13 1 0 4.163277 0.888362 -0.177551 14 1 0 -0.234129 2.670691 0.095233 15 8 0 -3.157665 -0.325123 0.527278 16 8 0 -1.418140 1.211264 -0.579901 17 16 0 -2.087369 -0.325065 -0.473043 18 1 0 -0.853677 1.582200 1.393324 19 1 0 -0.969879 -1.339908 1.439327 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255106 0.6885918 0.5673346 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.665335375691 -1.759679454516 -0.306913561442 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 3.259519342505 -2.815366048954 -0.076898922784 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 1.143892338407 -1.257062538155 0.309328165669 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 1.472852338802 1.381906203511 0.422680208705 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 3.893220157632 2.427054880674 0.184744464701 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 5.987806276875 0.861318832875 -0.164239570375 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 -1.492147791843 -4.360061337063 -0.031753409609 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 7.297298226825 -2.980432418424 -0.595837823166 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 3.026581333585 -4.856126561627 -0.182206581058 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 C10 Shell 10 SP 6 bf 28 - 31 -1.393993289899 -2.393213404894 0.667776233010 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 C11 Shell 11 SP 6 bf 32 - 35 -0.806182824427 3.051078940981 0.703944128691 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 H12 Shell 12 S 6 bf 36 - 36 4.143608836514 4.468915959057 0.268184747349 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.867453372661 1.678761600047 -0.335522892358 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.442439393624 5.046874347931 0.179964158637 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 -5.967122921427 -0.614393943510 0.996410403696 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O16 Shell 16 SP 6 bf 43 - 46 -2.679895993406 2.288957568786 -1.095854977988 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 S17 Shell 17 SPD 6 bf 47 - 55 -3.944555014277 -0.614283212721 -0.893920808981 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 H18 Shell 18 S 6 bf 56 - 56 -1.613216229791 2.989924849705 2.633001534231 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 -1.832805100737 -2.532058507425 2.719932926954 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 341.1030294776 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Diels Alder 2\exo\exo_product_pm6_final.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) = -0.789677986473E-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 0.02882 0.30696 -0.21955 -0.15098 0.36053 2 1PX -0.01699 -0.09889 0.04656 -0.06042 -0.04430 3 1PY 0.00712 0.06950 -0.03946 -0.11449 -0.02415 4 1PZ 0.00255 0.01734 -0.00894 0.00023 0.00383 5 2 C 1S 0.05811 0.32380 -0.18362 0.18947 0.29214 6 1PX -0.02542 0.00043 -0.03879 -0.16876 0.10617 7 1PY 0.02357 0.12510 -0.04904 -0.00470 0.00591 8 1PZ 0.00426 0.00907 -0.00015 0.02323 -0.01416 9 3 C 1S 0.15802 0.36638 -0.05445 0.40559 -0.04528 10 1PX -0.04853 0.09682 -0.08981 -0.10180 0.07738 11 1PY 0.02178 0.06030 0.05207 -0.11167 -0.16548 12 1PZ 0.00246 -0.00854 0.00771 0.01290 -0.02785 13 4 C 1S 0.13614 0.38616 0.06610 -0.01073 -0.39829 14 1PX -0.04638 0.06548 -0.14802 -0.11089 0.00912 15 1PY -0.02673 -0.06333 0.06624 -0.16875 -0.10191 16 1PZ -0.00316 -0.01562 0.00183 0.01146 -0.01945 17 5 C 1S 0.04611 0.33291 -0.10999 -0.30109 -0.25340 18 1PX -0.02294 -0.03504 -0.06221 -0.06709 0.15213 19 1PY -0.01834 -0.11933 0.06336 0.03182 -0.03079 20 1PZ 0.00045 -0.00343 0.00728 0.01175 -0.02354 21 6 C 1S 0.02687 0.30639 -0.20262 -0.33282 0.12036 22 1PX -0.01673 -0.11472 0.04470 0.04997 0.05323 23 1PY -0.00481 -0.04468 0.04223 -0.01897 -0.15163 24 1PZ 0.00146 0.01057 -0.00320 -0.00641 -0.01722 25 7 H 1S 0.07888 0.03200 -0.02007 0.19529 0.00351 26 8 H 1S 0.00604 0.08676 -0.07203 -0.05849 0.15378 27 9 H 1S 0.01996 0.09407 -0.05956 0.10091 0.12471 28 10 C 1S 0.23192 0.08726 -0.01224 0.44145 -0.02785 29 1PX -0.04991 0.09982 0.01381 0.11243 -0.00170 30 1PY 0.07261 0.02397 0.02893 0.01407 -0.02587 31 1PZ -0.02522 -0.00377 -0.00257 -0.01310 -0.01614 32 11 C 1S 0.16115 0.18107 0.35703 -0.09944 -0.26645 33 1PX -0.04582 0.04946 -0.10908 0.02859 -0.18794 34 1PY -0.07158 -0.04999 -0.06430 -0.03239 0.00293 35 1PZ -0.03868 -0.02531 -0.10943 0.04078 -0.06858 36 12 H 1S 0.01369 0.09940 -0.02195 -0.12625 -0.12386 37 13 H 1S 0.00539 0.08615 -0.06563 -0.13327 0.04946 38 14 H 1S 0.04343 0.06846 0.13035 -0.06315 -0.12685 39 15 O 1S 0.47022 -0.24422 -0.33622 -0.18700 -0.13306 40 1PX 0.21760 -0.08185 -0.08829 -0.02089 -0.01675 41 1PY 0.00873 0.00107 0.02105 -0.02018 0.02143 42 1PZ -0.16647 0.07857 0.09285 0.04593 0.01481 43 16 O 1S 0.32452 0.07905 0.59707 -0.20640 0.41898 44 1PX 0.00070 0.07350 0.13742 -0.01271 -0.07839 45 1PY -0.12125 0.02229 -0.00705 -0.02891 -0.08756 46 1PZ 0.09595 0.03306 0.14164 -0.03830 -0.01340 47 17 S 1S 0.57416 -0.15251 -0.08846 0.02184 0.06609 48 1PX -0.05118 0.11357 0.18567 0.14058 0.07117 49 1PY 0.06733 0.00452 0.12772 -0.09946 0.12193 50 1PZ 0.23574 -0.07904 -0.09888 -0.00696 -0.05454 51 1D 0 -0.00365 -0.00591 -0.01743 -0.00588 -0.01520 52 1D+1 -0.04776 0.02847 0.03678 0.02840 0.00842 53 1D-1 -0.00690 0.00252 0.00420 -0.00692 -0.00313 54 1D+2 0.02412 -0.01125 -0.02690 -0.00096 -0.02387 55 1D-2 0.00737 -0.00014 0.01541 -0.01637 0.01551 56 18 H 1S 0.07074 0.06272 0.13007 -0.02908 -0.11221 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 0.17634 0.28053 0.23753 -0.01768 -0.21940 2 1PX -0.10662 0.14617 0.04371 -0.16227 -0.08420 3 1PY -0.16705 0.07093 -0.06228 -0.24047 0.11834 4 1PZ 0.00230 -0.01267 -0.01122 0.00258 0.01728 5 2 C 1S 0.32380 -0.12603 -0.09551 0.30201 0.15642 6 1PX 0.07453 0.14318 0.21458 0.09923 -0.21975 7 1PY -0.00019 -0.05843 0.04707 -0.17917 0.00725 8 1PZ -0.00821 -0.02001 -0.03031 -0.02775 0.02228 9 3 C 1S 0.03803 -0.19599 -0.10110 -0.27454 0.12797 10 1PX 0.16202 -0.19738 -0.00123 0.07479 0.12841 11 1PY -0.00850 -0.07618 0.25827 -0.21599 -0.11418 12 1PZ -0.01760 0.03067 -0.00463 -0.03356 -0.04564 13 4 C 1S 0.05679 -0.17343 0.25410 -0.09597 -0.17862 14 1PX -0.13363 -0.18471 -0.06768 0.15519 -0.13892 15 1PY 0.02205 0.13585 -0.00429 0.31348 -0.07398 16 1PZ 0.01783 0.03739 0.02035 -0.00035 0.03975 17 5 C 1S -0.28703 -0.14616 -0.15195 0.30060 -0.08856 18 1PX -0.13717 0.12515 -0.20322 -0.07312 0.25778 19 1PY 0.02349 0.02716 -0.04598 0.17446 -0.01066 20 1PZ 0.01765 -0.01254 0.02571 0.01944 -0.02302 21 6 C 1S -0.28157 0.24812 -0.14404 -0.21355 0.20145 22 1PX 0.03765 0.12613 0.02549 -0.12817 0.07094 23 1PY -0.14867 -0.12475 -0.20586 0.14110 0.16126 24 1PZ -0.01416 -0.02348 -0.01596 0.02449 0.00485 25 7 H 1S -0.12407 0.16186 -0.12589 0.10701 -0.16385 26 8 H 1S 0.08698 0.16958 0.14882 0.00057 -0.18705 27 9 H 1S 0.14143 -0.02963 -0.08507 0.23684 0.07994 28 10 C 1S -0.28671 0.31364 -0.14196 0.07445 -0.24169 29 1PX 0.05839 -0.08873 -0.14999 -0.15346 0.05038 30 1PY -0.01343 -0.04468 0.14047 -0.10894 0.12969 31 1PZ 0.02108 0.02319 -0.06152 -0.02971 -0.11074 32 11 C 1S 0.31058 0.33307 -0.01353 0.07127 0.21297 33 1PX -0.00170 -0.02234 0.18105 0.04604 -0.06380 34 1PY 0.03846 0.07001 -0.11174 0.11506 0.06732 35 1PZ 0.00346 0.05456 0.10449 0.03119 0.19303 36 12 H 1S -0.12456 -0.03937 -0.11005 0.23383 -0.02778 37 13 H 1S -0.13970 0.15050 -0.09798 -0.13268 0.17185 38 14 H 1S 0.15129 0.17106 -0.06173 0.10111 0.10232 39 15 O 1S 0.31410 -0.07832 -0.33252 -0.20447 -0.23219 40 1PX -0.00810 0.01852 0.07707 0.05532 0.09312 41 1PY 0.00212 -0.04313 0.02072 -0.01353 0.04740 42 1PZ -0.02554 0.02753 -0.05329 -0.03203 -0.10493 43 16 O 1S -0.08163 -0.24104 -0.18901 -0.03718 -0.21664 44 1PX 0.12558 0.14561 -0.12041 -0.04654 -0.07213 45 1PY 0.17251 0.12111 -0.27938 -0.04139 -0.12831 46 1PZ 0.09065 0.11306 -0.06065 -0.01224 0.11145 47 17 S 1S -0.20951 0.00603 0.35366 0.19690 0.25819 48 1PX -0.19608 0.07566 0.12614 0.06251 -0.00119 49 1PY -0.01402 -0.17736 0.06909 -0.03581 0.08578 50 1PZ 0.04182 0.06670 -0.04773 -0.01061 -0.03128 51 1D 0 0.01993 0.00823 -0.01536 -0.00483 -0.00505 52 1D+1 -0.03287 0.02206 0.01751 0.01247 -0.00231 53 1D-1 0.01441 -0.00148 -0.00643 -0.00708 0.01451 54 1D+2 0.02437 0.01440 -0.01969 -0.01308 -0.00417 55 1D-2 0.00108 -0.02689 0.01249 -0.00624 0.01045 56 18 H 1S 0.13598 0.17826 0.01075 0.03742 0.21805 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 0.04386 -0.03941 0.01456 0.16545 -0.07916 2 1PX 0.23807 0.04782 -0.18848 0.20292 0.16007 3 1PY -0.16297 -0.14692 -0.20915 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36 12 H 1S 0.85109 37 13 H 1S 0.00000 0.84914 38 14 H 1S 0.00000 0.00000 0.84542 39 15 O 1S 0.00000 0.00000 0.00000 1.88507 40 1PX 0.00000 0.00000 0.00000 0.00000 1.49436 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.70008 42 1PZ 0.00000 1.62409 43 16 O 1S 0.00000 0.00000 1.86898 44 1PX 0.00000 0.00000 0.00000 1.59200 45 1PY 0.00000 0.00000 0.00000 0.00000 1.50870 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 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 1PZ 1.58911 47 17 S 1S 0.00000 1.83800 48 1PX 0.00000 0.00000 0.77483 49 1PY 0.00000 0.00000 0.00000 0.76270 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.04891 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D 0 0.08567 52 1D+1 0.00000 0.07034 53 1D-1 0.00000 0.00000 0.03363 54 1D+2 0.00000 0.00000 0.00000 0.06082 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.10477 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 0.86160 57 19 H 1S 0.00000 0.79084 Gross orbital populations: 1 1 1 C 1S 1.10525 2 1PX 1.02440 3 1PY 1.00303 4 1PZ 0.97848 5 2 C 1S 1.10880 6 1PX 0.98439 7 1PY 1.07204 8 1PZ 1.04234 9 3 C 1S 1.07995 10 1PX 0.91869 11 1PY 0.94566 12 1PZ 0.96000 13 4 C 1S 1.10263 14 1PX 0.97785 15 1PY 0.98107 16 1PZ 1.03889 17 5 C 1S 1.10612 18 1PX 0.96976 19 1PY 1.06337 20 1PZ 0.98584 21 6 C 1S 1.10529 22 1PX 1.05163 23 1PY 0.99162 24 1PZ 1.01818 25 7 H 1S 0.81136 26 8 H 1S 0.85412 27 9 H 1S 0.84641 28 10 C 1S 1.13563 29 1PX 1.09588 30 1PY 1.17209 31 1PZ 1.20833 32 11 C 1S 1.09790 33 1PX 0.88610 34 1PY 1.04868 35 1PZ 0.98805 36 12 H 1S 0.85109 37 13 H 1S 0.84914 38 14 H 1S 0.84542 39 15 O 1S 1.88507 40 1PX 1.49436 41 1PY 1.70008 42 1PZ 1.62409 43 16 O 1S 1.86898 44 1PX 1.59200 45 1PY 1.50870 46 1PZ 1.58911 47 17 S 1S 1.83800 48 1PX 0.77483 49 1PY 0.76270 50 1PZ 1.04891 51 1D 0 0.08567 52 1D+1 0.07034 53 1D-1 0.03363 54 1D+2 0.06082 55 1D-2 0.10477 56 18 H 1S 0.86160 57 19 H 1S 0.79084 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111162 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207576 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904300 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100438 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125093 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166730 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 0.811360 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854125 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846410 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611935 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020730 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851093 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845418 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.703598 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.558790 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779661 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861600 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.790842 Mulliken charges: 1 1 C -0.111162 2 C -0.207576 3 C 0.095700 4 C -0.100438 5 C -0.125093 6 C -0.166730 7 H 0.188640 8 H 0.145875 9 H 0.153590 10 C -0.611935 11 C -0.020730 12 H 0.148907 13 H 0.150860 14 H 0.154582 15 O -0.703598 16 O -0.558790 17 S 1.220339 18 H 0.138400 19 H 0.209158 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034713 2 C -0.053986 3 C 0.095700 4 C -0.100438 5 C 0.023814 6 C -0.015870 10 C -0.214137 11 C 0.272252 15 O -0.703598 16 O -0.558790 17 S 1.220339 APT charges: 1 1 C -0.104364 2 C -0.271628 3 C 0.210339 4 C -0.146029 5 C -0.105660 6 C -0.263744 7 H 0.214073 8 H 0.181975 9 H 0.180918 10 C -0.820992 11 C 0.101601 12 H 0.173439 13 H 0.194149 14 H 0.129596 15 O -0.817162 16 O -0.760381 17 S 1.587655 18 H 0.108385 19 H 0.207808 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077611 2 C -0.090710 3 C 0.210339 4 C -0.146029 5 C 0.067778 6 C -0.069595 10 C -0.399112 11 C 0.339582 15 O -0.817162 16 O -0.760381 17 S 1.587655 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030294776D+02 E-N=-6.104234706796D+02 KE=-3.436857091594D+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 -0.982881 -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 -0.494423 -0.437675 21 O -0.475209 -0.434420 22 O -0.468360 -0.425729 23 O -0.454668 -0.354935 24 O -0.449176 -0.417584 25 O -0.406904 -0.288816 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 -0.209494 51 V 0.213650 -0.151602 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=-3.436857091594D+01 Exact polarizability: 142.008 3.483 102.852 -8.207 -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 --- -2.3017 -1.2631 -0.9287 0.0705 0.3025 0.7645 Low frequencies --- 46.1230 115.6795 147.1053 Diagonal vibrational polarizability: 36.8174196 35.3994340 54.1960743 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 -- 46.1230 115.6795 147.1053 Red. masses -- 5.4260 4.9210 3.6136 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5077 3.4666 5.3435 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.11 0.06 -0.05 0.21 0.00 0.04 0.03 2 6 0.03 0.01 -0.05 0.04 -0.02 0.16 0.04 -0.02 0.16 3 6 0.00 -0.02 -0.13 0.02 0.00 -0.06 0.00 -0.06 0.09 4 6 -0.02 -0.02 -0.06 0.02 0.00 -0.14 -0.04 -0.05 0.08 5 6 -0.01 0.00 0.10 0.02 -0.01 -0.20 -0.09 0.01 -0.10 6 6 0.02 0.02 0.19 0.04 -0.03 -0.03 -0.07 0.06 -0.17 7 1 0.05 -0.01 -0.49 0.02 0.05 -0.36 0.03 -0.03 -0.27 8 1 0.06 0.04 0.17 0.08 -0.07 0.42 0.03 0.07 0.05 9 1 0.05 0.01 -0.12 0.05 -0.03 0.31 0.10 -0.03 0.28 10 6 0.01 -0.09 -0.25 0.01 -0.01 -0.18 -0.01 -0.09 -0.09 11 6 -0.02 -0.01 -0.14 0.06 0.03 0.01 -0.07 -0.10 0.16 12 1 -0.03 0.00 0.16 0.02 0.00 -0.36 -0.15 0.02 -0.19 13 1 0.02 0.04 0.32 0.04 -0.04 -0.06 -0.11 0.11 -0.36 14 1 -0.01 -0.02 -0.20 0.06 0.03 0.00 -0.09 -0.04 0.39 15 8 0.14 0.12 0.29 -0.03 -0.20 0.00 0.09 0.17 0.02 16 8 -0.01 -0.05 -0.15 -0.13 0.12 0.19 0.08 -0.01 -0.04 17 16 -0.09 0.01 0.04 -0.04 0.08 -0.01 0.02 0.02 -0.05 18 1 -0.05 0.05 -0.15 0.23 0.03 0.08 -0.17 -0.32 0.11 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 296.5539 Red. masses -- 3.8987 4.8858 5.1592 Frc consts -- 0.1287 0.2111 0.2673 IR Inten -- 13.4623 3.1982 19.9452 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 0.12 -0.09 -0.06 0.08 -0.01 0.02 -0.05 2 6 0.07 0.00 -0.13 -0.12 -0.03 -0.10 0.02 -0.04 0.01 3 6 0.04 -0.05 -0.15 -0.05 0.03 -0.05 -0.02 -0.09 0.02 4 6 0.02 -0.04 -0.14 -0.08 0.03 -0.06 -0.11 -0.08 -0.03 5 6 -0.01 0.01 -0.13 -0.08 0.00 -0.10 -0.11 -0.05 0.05 6 6 0.05 0.04 0.11 -0.09 -0.06 0.09 -0.08 0.02 0.03 7 1 -0.05 -0.04 0.27 -0.07 -0.04 0.41 0.04 -0.14 -0.10 8 1 0.13 0.05 0.31 -0.08 -0.07 0.20 0.01 0.07 -0.13 9 1 0.10 0.00 -0.24 -0.17 -0.02 -0.20 0.07 -0.05 0.03 10 6 0.02 0.02 0.08 -0.01 0.06 0.10 0.03 -0.17 0.01 11 6 -0.02 -0.13 0.09 -0.09 0.00 0.07 0.03 0.12 -0.13 12 1 -0.07 0.03 -0.23 -0.05 0.00 -0.21 -0.15 -0.04 0.10 13 1 0.05 0.06 0.29 -0.06 -0.09 0.22 -0.10 0.07 0.06 14 1 -0.11 -0.06 0.31 -0.12 0.06 0.29 0.19 0.02 -0.46 15 8 -0.11 0.21 -0.07 0.29 -0.10 0.12 0.07 0.19 -0.08 16 8 -0.04 -0.02 0.07 -0.04 0.10 -0.04 -0.21 0.13 0.16 17 16 -0.02 -0.05 0.03 0.12 0.01 -0.08 0.15 -0.06 0.01 18 1 0.05 -0.37 0.12 -0.13 -0.21 0.06 0.17 0.49 -0.05 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 -- 3.8774 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 -0.10 -0.06 0.07 0.01 -0.07 -0.08 0.01 0.06 0.07 2 6 -0.16 0.08 -0.07 0.00 0.02 0.15 0.00 0.03 -0.08 3 6 -0.06 0.18 0.01 0.04 0.11 -0.04 -0.04 -0.05 0.07 4 6 0.03 0.16 0.05 0.06 0.11 -0.06 0.05 -0.07 0.14 5 6 0.07 0.05 -0.10 0.14 0.00 0.15 0.01 0.01 -0.05 6 6 0.00 -0.07 0.01 0.07 -0.07 -0.07 0.04 0.07 -0.03 7 1 0.23 0.00 -0.38 0.11 0.05 0.15 -0.09 -0.06 0.27 8 1 -0.15 -0.15 0.19 -0.04 -0.11 -0.19 0.02 0.05 0.17 9 1 -0.29 0.10 -0.20 -0.05 0.01 0.42 0.03 0.04 -0.30 10 6 0.03 -0.08 -0.09 0.03 0.12 -0.05 -0.10 0.02 0.00 11 6 -0.01 0.11 0.07 -0.08 -0.06 0.02 0.13 0.03 -0.01 12 1 0.16 0.05 -0.26 0.26 -0.03 0.40 -0.08 0.03 -0.21 13 1 0.04 -0.17 0.02 0.08 -0.12 -0.16 0.02 0.07 -0.12 14 1 -0.13 0.10 -0.01 -0.23 -0.01 0.12 0.20 -0.08 -0.41 15 8 -0.02 0.07 -0.05 0.08 0.11 0.05 0.08 0.03 0.06 16 8 0.08 -0.11 0.07 -0.19 0.00 0.09 0.02 -0.10 0.15 17 16 0.05 -0.11 0.03 -0.06 -0.11 -0.11 -0.09 -0.03 -0.13 18 1 -0.01 0.12 0.07 0.01 -0.23 0.06 0.18 0.41 0.01 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 -- 445.6494 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 0.05 -0.02 -0.13 0.14 -0.10 0.14 -0.03 0.09 0.10 2 6 0.04 0.03 -0.02 0.08 -0.01 -0.14 -0.09 0.15 -0.06 3 6 0.06 0.01 0.26 0.10 0.02 0.02 -0.15 -0.01 0.09 4 6 0.02 0.02 0.06 -0.05 0.03 0.22 0.08 -0.04 -0.07 5 6 0.03 -0.03 -0.15 -0.01 -0.08 0.04 0.13 -0.05 0.07 6 6 0.08 -0.04 0.16 -0.01 -0.07 -0.14 0.19 0.07 -0.11 7 1 0.11 0.07 -0.21 0.07 0.07 -0.02 -0.07 -0.09 -0.07 8 1 0.00 -0.02 -0.42 0.19 -0.10 0.43 -0.11 -0.07 0.28 9 1 -0.01 0.04 -0.21 -0.03 0.02 -0.43 -0.04 0.15 -0.26 10 6 0.02 0.00 0.01 0.09 0.06 -0.01 -0.12 -0.15 0.10 11 6 -0.06 -0.04 -0.02 -0.13 0.03 -0.01 0.03 -0.11 -0.06 12 1 0.01 -0.01 -0.49 0.05 -0.08 -0.04 0.08 -0.04 0.24 13 1 0.11 -0.05 0.42 -0.08 0.02 -0.45 0.18 0.02 -0.30 14 1 -0.07 -0.02 0.05 -0.03 0.00 -0.08 0.02 -0.04 0.22 15 8 0.00 0.01 0.01 -0.03 0.01 -0.01 0.02 -0.02 0.00 16 8 -0.10 0.04 -0.03 -0.11 0.07 -0.08 -0.08 0.13 -0.07 17 16 -0.04 0.01 -0.03 -0.01 0.00 0.02 0.02 -0.01 0.01 18 1 -0.08 -0.11 -0.03 -0.27 0.15 -0.07 0.05 -0.36 -0.05 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 -- 578.4808 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 0.22 -0.02 -0.08 -0.05 0.03 -0.03 -0.09 0.08 -0.03 2 6 0.08 0.25 0.06 0.00 -0.06 0.05 -0.06 0.02 0.08 3 6 -0.14 0.02 -0.13 0.00 -0.02 -0.10 -0.08 -0.01 -0.21 4 6 -0.18 0.03 -0.01 0.05 -0.04 0.16 0.06 -0.06 0.28 5 6 -0.05 -0.28 -0.05 0.00 0.03 -0.05 0.05 -0.04 -0.06 6 6 0.17 -0.06 0.01 0.00 0.03 0.05 0.14 0.04 0.05 7 1 -0.11 -0.16 0.24 0.03 -0.09 0.17 -0.25 0.04 0.05 8 1 0.11 -0.15 -0.10 -0.04 0.07 -0.17 -0.16 -0.01 -0.18 9 1 0.11 0.22 0.33 0.05 -0.07 0.15 0.03 0.00 0.30 10 6 -0.09 -0.11 0.04 -0.02 0.01 -0.08 -0.08 0.10 -0.11 11 6 -0.09 0.19 0.11 0.13 0.11 0.06 -0.06 -0.14 -0.04 12 1 -0.01 -0.27 0.00 -0.06 0.05 -0.32 -0.07 0.00 -0.50 13 1 0.09 0.15 0.20 0.01 -0.01 0.08 0.16 -0.02 0.03 14 1 -0.09 0.17 0.03 0.46 0.12 0.31 0.07 -0.20 -0.21 15 8 0.01 -0.01 0.01 -0.07 -0.02 0.05 0.01 0.00 -0.03 16 8 0.09 -0.02 0.01 0.13 0.44 -0.12 -0.12 -0.06 -0.03 17 16 -0.02 0.00 -0.02 -0.09 -0.25 0.01 0.10 0.03 0.07 18 1 -0.15 0.26 0.07 0.00 0.09 0.00 -0.21 0.08 -0.10 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 798.4018 831.0015 Red. masses -- 4.8007 1.2224 5.2345 Frc consts -- 1.5610 0.4591 2.1298 IR Inten -- 26.7450 50.0079 8.1641 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.03 0.02 -0.01 0.06 -0.22 0.17 0.06 2 6 0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 -0.27 0.01 3 6 -0.01 -0.03 0.14 -0.01 0.00 -0.02 0.10 -0.08 0.06 4 6 -0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 0.02 -0.08 5 6 -0.08 -0.12 0.03 0.00 0.00 0.05 0.06 -0.15 -0.03 6 6 0.01 0.01 -0.01 -0.01 -0.01 0.06 0.27 0.12 -0.04 7 1 -0.20 0.39 -0.39 -0.01 -0.11 0.18 0.07 -0.05 0.12 8 1 0.02 0.01 -0.08 -0.06 0.03 -0.54 -0.23 0.13 -0.05 9 1 -0.01 0.06 -0.35 -0.06 0.04 -0.40 0.12 -0.25 -0.28 10 6 -0.20 0.37 -0.16 0.01 -0.05 -0.03 0.11 0.00 -0.05 11 6 0.02 0.00 -0.01 0.01 0.01 -0.02 -0.14 0.19 0.09 12 1 -0.14 -0.11 0.14 -0.03 0.02 -0.34 -0.02 -0.14 0.22 13 1 -0.07 0.15 -0.11 -0.08 0.04 -0.55 0.31 -0.02 -0.02 14 1 0.02 0.02 0.08 -0.07 0.05 0.08 -0.21 0.18 0.04 15 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 16 8 0.06 -0.01 0.02 0.01 -0.01 0.01 0.01 -0.03 -0.01 17 16 0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 0.01 0.00 18 1 0.13 -0.08 0.04 0.05 -0.10 0.01 -0.20 0.20 0.05 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 -- 862.7707 881.2999 902.3464 Red. masses -- 1.7942 2.9482 1.4702 Frc consts -- 0.7869 1.3491 0.7053 IR Inten -- 82.8161 5.0138 11.7192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.02 -0.09 0.02 0.02 -0.03 0.02 -0.06 2 6 -0.01 -0.01 -0.03 -0.06 0.14 0.06 -0.03 0.01 -0.09 3 6 0.00 0.03 -0.08 0.01 0.10 0.04 0.02 0.00 0.07 4 6 -0.02 -0.03 -0.01 -0.06 -0.07 0.00 -0.02 0.00 -0.02 5 6 -0.02 -0.07 0.03 -0.08 -0.16 -0.04 -0.02 -0.05 0.10 6 6 0.03 0.02 0.05 -0.02 0.01 -0.03 0.01 0.00 0.04 7 1 0.07 0.29 -0.49 0.42 -0.06 0.17 0.11 -0.07 0.13 8 1 -0.05 0.03 -0.15 -0.18 -0.09 -0.04 0.01 -0.03 0.41 9 1 0.01 -0.02 0.19 -0.23 0.17 -0.21 0.06 -0.03 0.54 10 6 0.05 0.09 0.17 0.22 0.02 -0.06 0.04 -0.01 -0.06 11 6 0.01 -0.02 0.02 0.08 -0.15 -0.02 0.03 0.02 -0.04 12 1 -0.11 -0.04 -0.25 -0.18 -0.15 0.27 -0.11 -0.01 -0.53 13 1 -0.03 0.07 -0.35 -0.03 0.07 0.20 -0.04 0.05 -0.24 14 1 0.08 -0.05 -0.07 0.30 -0.19 -0.10 -0.09 0.07 0.13 15 8 0.04 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 16 8 0.01 0.00 0.01 0.02 0.02 0.01 0.01 -0.01 0.01 17 16 -0.03 -0.01 -0.04 -0.02 0.02 0.00 0.00 0.00 0.01 18 1 0.03 0.07 0.03 0.10 0.00 -0.01 0.09 -0.18 0.00 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 -0.02 0.05 -0.01 -0.01 -0.09 -0.02 0.02 -0.14 2 6 0.00 0.02 -0.11 0.02 0.00 0.08 0.01 -0.01 0.08 3 6 0.00 0.01 0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 4 6 -0.01 -0.01 -0.04 -0.01 -0.01 -0.11 0.01 0.00 0.05 5 6 0.02 0.04 -0.08 0.05 0.04 0.09 -0.02 0.00 -0.10 6 6 0.01 0.00 0.09 0.01 0.01 0.00 0.01 -0.01 0.15 7 1 0.08 -0.05 0.08 -0.01 -0.01 0.02 -0.04 0.01 -0.02 8 1 -0.03 0.00 -0.24 0.05 -0.05 0.43 0.07 -0.03 0.55 9 1 0.03 -0.02 0.47 -0.07 0.03 -0.35 -0.02 0.02 -0.28 10 6 -0.01 -0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 11 6 -0.05 -0.06 0.07 -0.08 -0.08 0.10 0.03 0.02 -0.03 12 1 0.08 0.01 0.38 -0.01 0.06 -0.40 0.04 -0.03 0.40 13 1 -0.03 -0.02 -0.46 0.04 -0.07 -0.03 -0.08 0.06 -0.57 14 1 0.20 -0.16 -0.23 0.24 -0.21 -0.33 -0.07 0.06 0.10 15 8 -0.02 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 0.00 16 8 0.01 0.02 -0.02 0.02 0.03 -0.02 -0.01 -0.01 0.01 17 16 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.13 0.33 0.02 -0.13 0.46 0.05 0.03 -0.14 -0.02 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 -- 1048.1965 1067.9888 1084.6593 Red. masses -- 1.8463 6.4589 2.4135 Frc consts -- 1.1952 4.3406 1.6730 IR Inten -- 79.4061 150.8162 78.6161 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.01 -0.03 -0.11 -0.01 -0.02 -0.03 0.00 2 6 0.08 -0.04 0.01 0.11 -0.03 -0.02 0.03 0.05 -0.01 3 6 -0.05 0.08 -0.06 -0.08 0.10 0.02 -0.02 0.00 0.06 4 6 -0.04 -0.06 0.01 -0.07 -0.11 -0.02 -0.02 -0.06 -0.04 5 6 0.06 -0.02 0.00 0.12 0.01 -0.01 0.04 0.01 0.01 6 6 -0.02 0.07 0.01 -0.03 0.11 0.01 -0.03 0.03 0.01 7 1 0.60 -0.03 0.04 0.21 -0.03 0.10 -0.52 0.04 -0.06 8 1 0.13 0.15 0.00 0.19 0.19 0.00 0.00 0.00 0.01 9 1 -0.09 -0.02 -0.08 -0.21 0.00 0.04 -0.11 0.05 0.07 10 6 -0.01 0.02 0.03 -0.04 0.01 -0.03 0.03 -0.01 -0.03 11 6 0.06 0.04 0.02 0.03 0.06 0.01 0.16 0.10 0.14 12 1 -0.15 0.01 -0.02 -0.24 0.06 0.00 -0.08 0.03 -0.01 13 1 0.03 -0.05 0.00 0.11 -0.21 -0.03 0.03 -0.11 -0.02 14 1 0.10 0.04 0.15 0.36 0.05 0.34 0.33 0.05 0.23 15 8 -0.09 0.00 0.07 0.33 0.00 -0.29 -0.05 0.00 0.05 16 8 -0.04 -0.03 -0.02 -0.04 -0.04 -0.01 -0.13 -0.08 -0.09 17 16 0.05 0.01 -0.03 -0.15 0.00 0.15 0.03 0.00 -0.03 18 1 -0.09 -0.09 -0.04 -0.29 -0.03 -0.12 -0.21 0.01 -0.04 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 -- 1104.0496 1131.3827 1150.4649 Red. masses -- 2.5043 1.3014 1.4232 Frc consts -- 1.7985 0.9815 1.1099 IR Inten -- 7.1126 20.6051 8.3801 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.11 0.01 -0.01 0.03 0.00 -0.08 0.06 0.01 2 6 -0.08 0.03 0.03 -0.01 0.01 0.00 0.06 0.04 -0.01 3 6 0.02 -0.11 -0.05 0.01 -0.01 0.00 -0.02 0.03 0.01 4 6 0.07 0.07 -0.02 -0.01 0.02 -0.02 -0.03 0.01 0.01 5 6 -0.09 0.00 0.02 -0.01 0.00 0.00 0.05 -0.08 -0.01 6 6 -0.02 -0.12 -0.01 -0.01 -0.02 0.00 -0.09 -0.03 0.01 7 1 0.33 0.01 -0.03 0.01 0.01 -0.01 -0.03 -0.01 0.03 8 1 -0.15 -0.12 0.00 -0.03 -0.01 0.00 0.27 0.51 0.00 9 1 0.43 -0.02 -0.11 0.13 0.00 -0.02 0.40 0.00 -0.04 10 6 0.04 0.03 0.02 0.00 0.00 0.01 -0.01 0.00 -0.01 11 6 0.12 0.04 0.12 -0.03 -0.01 -0.09 -0.01 -0.02 0.00 12 1 0.39 -0.06 -0.07 0.18 -0.02 -0.03 0.46 -0.13 -0.06 13 1 -0.12 0.14 0.02 0.01 -0.05 -0.01 0.08 -0.41 -0.03 14 1 0.21 -0.02 0.04 0.48 0.01 0.34 -0.07 -0.02 -0.08 15 8 0.05 0.00 -0.05 -0.02 0.00 0.02 0.00 0.00 0.00 16 8 -0.10 -0.04 -0.09 0.04 -0.01 0.09 0.01 0.01 0.00 17 16 -0.02 0.00 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 18 1 -0.09 0.10 0.01 -0.68 -0.01 -0.34 0.15 -0.03 0.07 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 25.8607 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.01 -0.01 0.00 -0.03 -0.05 0.00 2 6 -0.03 -0.09 0.00 -0.01 -0.01 -0.01 0.04 -0.01 -0.01 3 6 0.02 0.07 0.01 -0.02 0.00 0.02 -0.06 0.02 0.02 4 6 0.00 0.09 0.00 0.01 -0.01 0.00 -0.01 -0.04 0.00 5 6 -0.01 -0.07 0.00 0.00 0.01 0.00 0.07 0.00 -0.01 6 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.03 0.04 0.01 7 1 -0.14 -0.05 0.10 0.34 -0.19 0.56 0.26 0.07 -0.26 8 1 0.29 0.37 -0.01 -0.04 -0.08 0.00 -0.20 -0.28 0.01 9 1 -0.40 -0.04 0.05 0.20 -0.03 0.00 0.37 -0.05 -0.04 10 6 -0.05 -0.03 0.00 -0.06 0.06 -0.04 -0.03 -0.02 0.01 11 6 0.04 -0.05 0.01 0.00 0.01 0.01 -0.03 0.01 -0.01 12 1 0.32 -0.10 -0.05 -0.05 0.01 0.01 0.30 -0.02 -0.04 13 1 -0.23 0.59 0.07 -0.03 0.08 0.01 -0.22 0.50 0.06 14 1 0.15 -0.07 -0.03 0.01 -0.01 -0.03 -0.03 0.01 0.02 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 18 1 -0.03 0.00 -0.02 0.00 -0.02 0.01 0.06 0.00 0.03 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 1268.5966 Red. masses -- 1.2916 1.2162 1.1287 Frc consts -- 1.1813 1.1469 1.0702 IR Inten -- 29.8425 18.3204 26.1504 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.04 0.02 0.00 -0.02 -0.01 0.00 2 6 0.08 -0.01 -0.01 -0.02 -0.02 0.00 0.01 0.02 0.00 3 6 0.06 0.05 -0.02 0.01 -0.02 0.00 -0.01 -0.01 0.00 4 6 -0.08 0.02 0.02 -0.03 0.02 0.02 0.01 -0.02 -0.01 5 6 0.01 -0.01 0.00 -0.04 0.03 0.00 0.03 -0.01 0.00 6 6 -0.01 0.05 0.00 0.04 0.00 -0.01 -0.02 0.00 0.00 7 1 -0.45 -0.04 0.21 0.28 0.01 -0.09 -0.14 -0.01 0.10 8 1 -0.34 -0.42 0.01 0.05 0.03 0.00 -0.02 -0.01 0.00 9 1 0.07 -0.01 -0.01 -0.17 0.00 0.03 -0.01 0.02 0.00 10 6 0.02 0.00 0.00 -0.05 -0.01 0.01 0.04 0.02 -0.01 11 6 -0.01 -0.01 -0.02 -0.05 -0.01 -0.04 0.04 -0.06 -0.03 12 1 0.29 -0.04 -0.04 0.13 0.01 0.00 0.04 -0.02 0.00 13 1 0.00 0.00 0.00 0.12 -0.20 -0.02 -0.07 0.12 0.02 14 1 0.27 -0.05 0.05 0.40 0.03 0.47 -0.44 0.17 0.48 15 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 -0.02 -0.03 -0.02 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 18 1 0.27 -0.11 0.10 0.50 0.26 0.21 -0.05 0.67 -0.03 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 1354.1261 Red. masses -- 1.8487 1.5701 4.1433 Frc consts -- 1.7647 1.5493 4.4762 IR Inten -- 24.4451 39.6198 5.3398 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.02 0.03 0.00 -0.12 0.15 0.02 2 6 0.00 -0.06 0.00 0.05 -0.03 -0.01 0.14 0.09 -0.01 3 6 0.04 0.12 0.00 0.05 0.00 0.00 0.25 0.04 -0.04 4 6 -0.05 0.16 0.01 -0.09 0.03 0.00 0.20 -0.03 -0.02 5 6 -0.02 -0.04 0.00 -0.06 0.01 0.01 0.08 -0.15 -0.02 6 6 0.02 -0.01 0.00 0.01 0.05 0.00 -0.16 -0.09 0.01 7 1 -0.07 0.00 -0.10 0.30 -0.01 -0.08 0.17 -0.05 -0.03 8 1 -0.01 -0.04 0.00 -0.21 -0.28 0.01 -0.34 -0.17 0.03 9 1 0.65 -0.12 -0.09 -0.34 0.01 0.04 -0.44 0.15 0.07 10 6 -0.09 -0.06 0.01 -0.10 -0.02 0.01 -0.20 -0.07 0.02 11 6 0.09 -0.09 0.00 0.12 -0.05 0.02 -0.09 0.06 0.02 12 1 -0.63 0.05 0.08 0.39 -0.04 -0.05 -0.47 -0.08 0.05 13 1 0.05 -0.08 -0.01 0.17 -0.33 -0.04 -0.22 0.09 0.03 14 1 0.03 -0.03 0.08 -0.40 0.02 -0.16 0.07 0.03 0.07 15 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 16 8 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.02 -0.01 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 1 -0.01 0.14 -0.03 -0.27 0.01 -0.13 -0.01 0.09 0.03 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 -- 1490.2007 1532.3528 1638.8136 Red. masses -- 4.9343 5.0442 10.4088 Frc consts -- 6.4560 6.9784 16.4706 IR Inten -- 14.7092 38.8998 4.0028 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.13 -0.02 -0.01 0.19 0.01 0.06 0.33 0.01 2 6 -0.04 -0.18 -0.01 0.21 -0.07 -0.03 0.13 -0.19 -0.03 3 6 -0.23 0.11 0.04 -0.25 -0.20 0.03 -0.13 0.47 0.05 4 6 0.26 0.04 -0.03 -0.16 0.23 0.03 -0.04 -0.38 -0.02 5 6 -0.03 -0.18 -0.01 0.21 0.02 -0.02 -0.15 0.21 0.03 6 6 -0.19 0.17 0.03 -0.06 -0.18 -0.01 0.16 -0.45 -0.05 7 1 -0.12 0.01 0.00 0.13 0.03 -0.03 -0.23 0.01 0.04 8 1 -0.23 -0.47 0.00 -0.20 -0.13 0.02 -0.11 -0.02 0.01 9 1 -0.04 -0.15 0.00 -0.49 0.01 0.06 -0.03 -0.08 0.00 10 6 0.08 0.00 -0.01 0.09 0.06 -0.01 0.01 -0.03 -0.01 11 6 -0.07 0.02 0.01 0.04 -0.06 -0.02 0.00 0.03 0.00 12 1 0.04 -0.16 -0.01 -0.46 0.10 0.06 0.10 0.09 0.00 13 1 0.13 -0.52 -0.05 -0.16 0.15 0.03 -0.06 0.12 0.02 14 1 0.07 -0.01 0.04 0.15 -0.05 -0.03 -0.17 0.03 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.08 0.00 0.08 -0.06 0.03 -0.04 0.00 -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 -- 1649.9507 2652.9850 2655.3728 Red. masses -- 10.9574 1.0843 1.0856 Frc consts -- 17.5752 4.4962 4.5101 IR Inten -- 16.7964 67.7526 87.7215 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 -0.20 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.02 0.04 0.51 0.15 -0.02 -0.23 -0.07 8 1 -0.01 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 -0.06 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.03 -0.01 0.01 0.01 -0.04 -0.07 0.00 0.02 0.03 11 6 0.03 0.00 -0.01 -0.01 -0.02 0.03 -0.03 -0.04 0.06 12 1 -0.13 0.04 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 -0.08 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.12 0.02 -0.01 0.04 0.22 -0.04 0.09 0.52 -0.10 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.07 0.02 0.12 -0.01 -0.30 0.28 -0.01 -0.68 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 -- 2720.0089 2734.2796 2747.4325 Red. masses -- 1.0458 1.0503 1.0696 Frc consts -- 4.5589 4.6264 4.7569 IR Inten -- 60.5089 89.7786 13.9353 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 -0.03 0.03 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 3 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 7 1 0.00 0.06 0.02 0.04 0.74 0.27 0.00 0.05 0.02 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.45 -0.33 -0.08 9 1 0.00 0.00 0.00 -0.01 -0.12 -0.01 0.04 0.34 0.02 10 6 0.00 0.00 0.00 -0.01 -0.06 0.02 0.00 0.00 0.00 11 6 0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.06 0.00 0.00 0.01 0.00 0.07 0.52 0.02 13 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.48 -0.21 0.04 14 1 0.15 0.76 -0.19 -0.01 -0.05 0.01 0.01 0.03 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.23 -0.03 0.54 0.02 0.00 -0.04 -0.01 0.00 0.02 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 -- 2752.1065 2757.7929 2766.7614 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8024 4.8671 IR Inten -- 64.7526 213.3229 135.8295 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.01 0.01 -0.01 0.00 -0.03 0.03 0.01 2 6 0.01 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 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 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 7 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 -0.06 -0.02 8 1 -0.48 0.36 0.09 -0.15 0.11 0.03 0.41 -0.31 -0.07 9 1 -0.04 -0.32 -0.02 0.08 0.71 0.04 -0.06 -0.48 -0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.09 0.69 0.03 0.04 0.31 0.01 0.04 0.35 0.01 13 1 -0.15 -0.07 0.01 0.53 0.23 -0.05 0.54 0.23 -0.05 14 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 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 -- 744.066502620.916023181.08805 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 0.643979D-46 -46.191128 -106.359004 Total V=0 0.153439D+17 16.185936 37.269495 Vib (Bot) 0.843705D-60 -60.073809 -138.325058 Vib (Bot) 1 0.448362D+01 0.651629 1.500430 Vib (Bot) 2 0.176832D+01 0.247561 0.570031 Vib (Bot) 3 0.137953D+01 0.139733 0.321746 Vib (Bot) 4 0.829638D+00 -0.081111 -0.186765 Vib (Bot) 5 0.713302D+00 -0.146727 -0.337851 Vib (Bot) 6 0.642527D+00 -0.192108 -0.442346 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 -0.413234 -0.951507 Vib (Bot) 11 0.360349D+00 -0.443277 -1.020682 Vib (Bot) 12 0.278844D+00 -0.554639 -1.277104 Vib (Bot) 13 0.263818D+00 -0.578695 -1.332494 Vib (V=0) 0.201027D+03 2.303255 5.303441 Vib (V=0) 1 0.501141D+01 0.699960 1.611718 Vib (V=0) 2 0.233765D+01 0.368780 0.849147 Vib (V=0) 3 0.196735D+01 0.293882 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 -0.000007442 -0.000020856 -0.000001942 2 6 0.000023336 -0.000008566 0.000000198 3 6 -0.000016774 0.000002890 0.000000420 4 6 -0.000018545 -0.000005425 0.000004744 5 6 0.000023807 0.000006348 -0.000000412 6 6 0.000003690 0.000021296 0.000001085 7 1 -0.000002824 -0.000001449 0.000002077 8 1 0.000003504 0.000000961 0.000001840 9 1 -0.000003188 -0.000001997 -0.000003337 10 6 0.000012748 -0.000008831 0.000002848 11 6 0.000005827 0.000000863 -0.000014970 12 1 -0.000001779 0.000003252 -0.000002028 13 1 0.000002144 -0.000002483 -0.000000685 14 1 -0.000002105 0.000001311 0.000000002 15 8 0.000011581 0.000000075 -0.000012576 16 8 -0.000008038 0.000002934 0.000004847 17 16 -0.000015778 0.000008268 0.000009701 18 1 -0.000004750 0.000001425 0.000008726 19 1 -0.000005414 -0.000000016 -0.000000539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023807 RMS 0.000008789 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025315 RMS 0.000005072 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= 69.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010514 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 2.63730 0.00000 0.00000 -0.00005 -0.00005 2.63724 R2 2.64461 0.00002 0.00000 0.00008 0.00008 2.64469 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65582 0.00002 0.00000 0.00008 0.00008 2.65590 R5 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.66181 0.00001 0.00000 -0.00003 -0.00003 2.66178 R7 2.80360 0.00000 0.00000 -0.00001 -0.00001 2.80359 R8 2.64710 0.00003 0.00000 0.00009 0.00009 2.64719 R9 2.83888 0.00001 0.00000 0.00000 0.00000 2.83888 R10 2.63830 0.00000 0.00000 -0.00005 -0.00005 2.63825 R11 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.08985 0.00000 0.00000 0.00000 0.00000 2.08984 R14 3.47978 0.00001 0.00000 0.00007 0.00007 3.47985 R15 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 R16 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 R17 2.70756 0.00000 0.00000 -0.00001 -0.00001 2.70755 R18 2.09196 0.00001 0.00000 0.00005 0.00005 2.09201 R19 2.76842 -0.00002 0.00000 -0.00004 -0.00004 2.76838 R20 3.17316 0.00000 0.00000 -0.00002 -0.00002 3.17314 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09219 0.00000 0.00000 0.00005 0.00005 2.09224 A3 2.09285 0.00000 0.00000 -0.00005 -0.00005 2.09280 A4 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A5 2.08983 0.00000 0.00000 0.00004 0.00004 2.08987 A6 2.09373 0.00000 0.00000 -0.00005 -0.00005 2.09368 A7 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A8 2.09661 0.00001 0.00000 -0.00001 -0.00001 2.09660 A9 2.10389 0.00000 0.00000 0.00002 0.00002 2.10391 A10 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A11 2.08051 0.00000 0.00000 0.00006 0.00006 2.08057 A12 2.10690 0.00000 0.00000 -0.00006 -0.00006 2.10684 A13 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A14 2.09339 0.00000 0.00000 -0.00004 -0.00004 2.09334 A15 2.09137 0.00000 0.00000 0.00004 0.00004 2.09141 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09534 0.00000 0.00000 -0.00005 -0.00005 2.09528 A18 2.09518 0.00000 0.00000 0.00006 0.00006 2.09523 A19 1.96180 0.00000 0.00000 0.00005 0.00005 1.96184 A20 1.98117 0.00000 0.00000 0.00001 0.00001 1.98117 A21 1.91812 0.00000 0.00000 0.00004 0.00004 1.91816 A22 1.87180 0.00000 0.00000 -0.00001 -0.00001 1.87180 A23 1.82831 0.00000 0.00000 -0.00002 -0.00002 1.82830 A24 1.89519 -0.00001 0.00000 -0.00008 -0.00008 1.89511 A25 1.97786 0.00000 0.00000 0.00001 0.00001 1.97787 A26 1.90096 0.00000 0.00000 0.00009 0.00009 1.90105 A27 1.96478 0.00000 0.00000 -0.00002 -0.00002 1.96476 A28 1.79468 0.00000 0.00000 -0.00002 -0.00002 1.79466 A29 1.90226 0.00000 0.00000 -0.00002 -0.00002 1.90223 A30 1.91534 0.00000 0.00000 -0.00004 -0.00004 1.91530 A31 2.08408 0.00000 0.00000 0.00006 0.00006 2.08414 A32 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A33 1.77641 0.00000 0.00000 0.00004 0.00004 1.77646 A34 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 D1 -0.00430 0.00000 0.00000 -0.00006 -0.00006 -0.00436 D2 -3.13712 0.00000 0.00000 -0.00012 -0.00012 -3.13724 D3 3.13583 0.00000 0.00000 -0.00009 -0.00009 3.13574 D4 0.00301 0.00000 0.00000 -0.00015 -0.00015 0.00286 D5 -0.01089 0.00000 0.00000 0.00001 0.00001 -0.01087 D6 3.13662 0.00000 0.00000 0.00003 0.00003 3.13665 D7 3.13217 0.00000 0.00000 0.00004 0.00004 3.13221 D8 -0.00351 0.00000 0.00000 0.00006 0.00006 -0.00345 D9 0.01694 0.00000 0.00000 0.00006 0.00006 0.01700 D10 -3.09365 0.00000 0.00000 0.00009 0.00009 -3.09356 D11 -3.13344 0.00000 0.00000 0.00012 0.00012 -3.13333 D12 0.03915 0.00000 0.00000 0.00014 0.00014 0.03930 D13 -0.01456 0.00000 0.00000 0.00000 0.00000 -0.01456 D14 3.08801 0.00000 0.00000 0.00004 0.00004 3.08805 D15 3.09590 0.00000 0.00000 -0.00003 -0.00003 3.09587 D16 -0.08472 0.00000 0.00000 0.00002 0.00002 -0.08471 D17 -0.33658 0.00000 0.00000 -0.00010 -0.00010 -0.33669 D18 -2.46489 0.00000 0.00000 -0.00014 -0.00014 -2.46502 D19 1.69225 0.00000 0.00000 -0.00007 -0.00007 1.69218 D20 2.83640 0.00000 0.00000 -0.00008 -0.00008 2.83632 D21 0.70810 0.00000 0.00000 -0.00011 -0.00011 0.70799 D22 -1.41795 0.00000 0.00000 -0.00004 -0.00004 -1.41800 D23 -0.00046 0.00000 0.00000 -0.00005 -0.00005 -0.00051 D24 3.13894 0.00000 0.00000 -0.00008 -0.00008 3.13886 D25 -3.10242 0.00000 0.00000 -0.00010 -0.00010 -3.10252 D26 0.03698 0.00000 0.00000 -0.00013 -0.00013 0.03685 D27 -2.82607 0.00000 0.00000 0.00010 0.00010 -2.82597 D28 -0.84011 0.00000 0.00000 0.00014 0.00014 -0.83997 D29 1.28828 0.00000 0.00000 0.00014 0.00014 1.28842 D30 0.27622 0.00000 0.00000 0.00015 0.00015 0.27637 D31 2.26218 0.00000 0.00000 0.00019 0.00019 2.26237 D32 -1.89261 0.00000 0.00000 0.00019 0.00019 -1.89243 D33 0.01324 0.00000 0.00000 0.00005 0.00005 0.01328 D34 -3.13427 0.00000 0.00000 0.00003 0.00003 -3.13424 D35 -3.12616 0.00000 0.00000 0.00007 0.00007 -3.12609 D36 0.00951 0.00000 0.00000 0.00006 0.00006 0.00957 D37 -2.39849 0.00000 0.00000 -0.00001 -0.00001 -2.39850 D38 -0.41588 0.00000 0.00000 0.00001 0.00001 -0.41588 D39 1.70708 0.00000 0.00000 -0.00007 -0.00007 1.70701 D40 -2.59350 0.00000 0.00000 -0.00005 -0.00005 -2.59355 D41 -0.25972 0.00000 0.00000 -0.00001 -0.00001 -0.25973 D42 1.72289 0.00000 0.00000 0.00001 0.00001 1.72290 D43 1.10396 0.00000 0.00000 -0.00027 -0.00027 1.10369 D44 -3.07642 0.00000 0.00000 -0.00022 -0.00022 -3.07664 D45 -1.05413 0.00000 0.00000 -0.00028 -0.00028 -1.05441 D46 -0.46584 0.00000 0.00000 0.00017 0.00017 -0.46567 D47 1.43316 0.00000 0.00000 0.00019 0.00019 1.43336 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000335 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-7.678780D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1059 -DE/DX = 0.0 ! ! R14 R(10,17) 1.8414 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1129 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1088 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,18) 1.107 -DE/DX = 0.0 ! ! R19 R(15,17) 1.465 -DE/DX = 0.0 ! ! R20 R(16,17) 1.6792 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2149 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8736 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9115 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2978 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7382 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9621 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3052 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1269 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5438 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0405 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2046 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7165 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2311 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9423 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8266 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9005 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0539 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0448 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.4028 -DE/DX = 0.0 ! ! A20 A(3,10,17) 113.5125 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.9 -DE/DX = 0.0 ! ! A22 A(7,10,17) 107.2465 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.7547 -DE/DX = 0.0 ! ! A24 A(17,10,19) 108.5863 -DE/DX = 0.0 ! ! A25 A(4,11,14) 113.3231 -DE/DX = 0.0 ! ! A26 A(4,11,16) 108.9169 -DE/DX = 0.0 ! ! A27 A(4,11,18) 112.5738 -DE/DX = 0.0 ! ! A28 A(14,11,16) 102.8278 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.9913 -DE/DX = 0.0 ! ! A30 A(16,11,18) 109.741 -DE/DX = 0.0 ! ! A31 A(11,16,17) 119.409 -DE/DX = 0.0 ! ! A32 A(10,17,15) 103.24 -DE/DX = 0.0 ! ! A33 A(10,17,16) 101.781 -DE/DX = 0.0 ! ! A34 A(15,17,16) 109.5521 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2461 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.7437 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.6701 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1725 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7152 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.4601 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2009 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.9705 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.2532 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.5331 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.2433 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8339 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 176.9297 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 177.3821 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8542 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -19.2849 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) -141.2275 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) 96.9588 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 162.5137 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) 40.571 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) -81.2426 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0263 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.8481 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.7557 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.1187 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -161.9219 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -48.1349 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 73.8131 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 15.8262 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 129.6133 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -108.4388 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.7586 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.5803 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.116 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.5451 -DE/DX = 0.0 ! ! D37 D(3,10,17,15) -137.4236 -DE/DX = 0.0 ! ! D38 D(3,10,17,16) -23.8284 -DE/DX = 0.0 ! ! D39 D(7,10,17,15) 97.8084 -DE/DX = 0.0 ! ! D40 D(7,10,17,16) -148.5963 -DE/DX = 0.0 ! ! D41 D(19,10,17,15) -14.8811 -DE/DX = 0.0 ! ! D42 D(19,10,17,16) 98.7141 -DE/DX = 0.0 ! ! D43 D(4,11,16,17) 63.2523 -DE/DX = 0.0 ! ! D44 D(14,11,16,17) -176.2657 -DE/DX = 0.0 ! ! D45 D(18,11,16,17) -60.3972 -DE/DX = 0.0 ! ! D46 D(11,16,17,10) -26.6905 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 17:27:01 2017.