Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8352. 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 29-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_Exo_Product_Jmol .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.22589 0.3249 -0.16143 C -2.16023 1.20728 0.02908 C -0.63458 -0.6767 0.24052 C -1.71018 -1.55633 0.03568 C -2.99828 -1.05588 -0.16224 H -4.23201 0.71125 -0.31422 H -2.33724 2.28219 0.01683 H -1.5419 -2.63156 0.03688 H -3.82912 -1.74308 -0.31737 C -0.86578 0.71334 0.23129 C 0.30511 1.64236 0.38404 H 0.71778 1.64066 1.41098 H 0.08033 2.6866 0.08696 C 0.73124 -1.1975 0.48902 H 0.8347 -2.26679 0.22785 H 0.97284 -1.14824 1.57336 S 2.01561 -0.27007 -0.45221 O 1.32442 1.25994 -0.54724 O 3.15624 -0.24151 0.46496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3966 estimate D2E/DX2 ! ! R2 R(1,5) 1.3994 estimate D2E/DX2 ! ! R3 R(1,6) 1.0885 estimate D2E/DX2 ! ! R4 R(2,7) 1.0895 estimate D2E/DX2 ! ! R5 R(2,10) 1.4002 estimate D2E/DX2 ! ! R6 R(3,4) 1.4045 estimate D2E/DX2 ! ! R7 R(3,10) 1.4092 estimate D2E/DX2 ! ! R8 R(3,14) 1.4827 estimate D2E/DX2 ! ! R9 R(4,5) 1.396 estimate D2E/DX2 ! ! R10 R(4,8) 1.0883 estimate D2E/DX2 ! ! R11 R(5,9) 1.0893 estimate D2E/DX2 ! ! R12 R(10,11) 1.5025 estimate D2E/DX2 ! ! R13 R(11,12) 1.1068 estimate D2E/DX2 ! ! R14 R(11,13) 1.1087 estimate D2E/DX2 ! ! R15 R(11,18) 1.4327 estimate D2E/DX2 ! ! R16 R(14,15) 1.1056 estimate D2E/DX2 ! ! R17 R(14,16) 1.112 estimate D2E/DX2 ! ! R18 R(14,17) 1.8427 estimate D2E/DX2 ! ! R19 R(17,18) 1.6816 estimate D2E/DX2 ! ! R20 R(17,19) 1.4639 estimate D2E/DX2 ! ! A1 A(2,1,5) 119.9577 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.011 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.0306 estimate D2E/DX2 ! ! A4 A(1,2,7) 119.8583 estimate D2E/DX2 ! ! A5 A(1,2,10) 120.1484 estimate D2E/DX2 ! ! A6 A(7,2,10) 119.9929 estimate D2E/DX2 ! ! A7 A(4,3,10) 119.4189 estimate D2E/DX2 ! ! A8 A(4,3,14) 120.6577 estimate D2E/DX2 ! ! A9 A(10,3,14) 119.9146 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.1844 estimate D2E/DX2 ! ! A11 A(3,4,8) 120.0124 estimate D2E/DX2 ! ! A12 A(5,4,8) 119.8022 estimate D2E/DX2 ! ! A13 A(1,5,4) 120.246 estimate D2E/DX2 ! ! A14 A(1,5,9) 119.8999 estimate D2E/DX2 ! ! A15 A(4,5,9) 119.8542 estimate D2E/DX2 ! ! A16 A(2,10,3) 120.0403 estimate D2E/DX2 ! ! A17 A(2,10,11) 121.133 estimate D2E/DX2 ! ! A18 A(3,10,11) 118.7778 estimate D2E/DX2 ! ! A19 A(10,11,12) 112.5796 estimate D2E/DX2 ! ! A20 A(10,11,13) 113.3997 estimate D2E/DX2 ! ! A21 A(10,11,18) 108.8647 estimate D2E/DX2 ! ! A22 A(12,11,13) 109.0059 estimate D2E/DX2 ! ! A23 A(12,11,18) 109.7222 estimate D2E/DX2 ! ! A24 A(13,11,18) 102.7955 estimate D2E/DX2 ! ! A25 A(3,14,15) 112.7264 estimate D2E/DX2 ! ! A26 A(3,14,16) 110.365 estimate D2E/DX2 ! ! A27 A(3,14,17) 112.3126 estimate D2E/DX2 ! ! A28 A(15,14,16) 104.6471 estimate D2E/DX2 ! ! A29 A(15,14,17) 107.5106 estimate D2E/DX2 ! ! A30 A(16,14,17) 108.9256 estimate D2E/DX2 ! ! A31 A(14,17,18) 101.5549 estimate D2E/DX2 ! ! A32 A(14,17,19) 103.4667 estimate D2E/DX2 ! ! A33 A(18,17,19) 109.7499 estimate D2E/DX2 ! ! A34 A(11,18,17) 119.9058 estimate D2E/DX2 ! ! D1 D(5,1,2,7) 179.2268 estimate D2E/DX2 ! ! D2 D(5,1,2,10) -0.5702 estimate D2E/DX2 ! ! D3 D(6,1,2,7) -0.4628 estimate D2E/DX2 ! ! D4 D(6,1,2,10) 179.7402 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 0.4257 estimate D2E/DX2 ! ! D6 D(2,1,5,9) -179.6036 estimate D2E/DX2 ! ! D7 D(6,1,5,4) -179.8847 estimate D2E/DX2 ! ! D8 D(6,1,5,9) 0.0859 estimate D2E/DX2 ! ! D9 D(1,2,10,3) 0.1206 estimate D2E/DX2 ! ! D10 D(1,2,10,11) 177.5455 estimate D2E/DX2 ! ! D11 D(7,2,10,3) -179.6762 estimate D2E/DX2 ! ! D12 D(7,2,10,11) -2.2513 estimate D2E/DX2 ! ! D13 D(10,3,4,5) -0.6157 estimate D2E/DX2 ! ! D14 D(10,3,4,8) 179.7534 estimate D2E/DX2 ! ! D15 D(14,3,4,5) 178.3013 estimate D2E/DX2 ! ! D16 D(14,3,4,8) -1.3296 estimate D2E/DX2 ! ! D17 D(4,3,10,2) 0.4706 estimate D2E/DX2 ! ! D18 D(4,3,10,11) -177.0147 estimate D2E/DX2 ! ! D19 D(14,3,10,2) -178.4546 estimate D2E/DX2 ! ! D20 D(14,3,10,11) 4.0602 estimate D2E/DX2 ! ! D21 D(4,3,14,15) 15.2459 estimate D2E/DX2 ! ! D22 D(4,3,14,16) -101.3636 estimate D2E/DX2 ! ! D23 D(4,3,14,17) 136.8805 estimate D2E/DX2 ! ! D24 D(10,3,14,15) -165.8425 estimate D2E/DX2 ! ! D25 D(10,3,14,16) 77.548 estimate D2E/DX2 ! ! D26 D(10,3,14,17) -44.2078 estimate D2E/DX2 ! ! D27 D(3,4,5,1) 0.1705 estimate D2E/DX2 ! ! D28 D(3,4,5,9) -179.8002 estimate D2E/DX2 ! ! D29 D(8,4,5,1) 179.8021 estimate D2E/DX2 ! ! D30 D(8,4,5,9) -0.1686 estimate D2E/DX2 ! ! D31 D(2,10,11,12) 110.8057 estimate D2E/DX2 ! ! D32 D(2,10,11,13) -13.545 estimate D2E/DX2 ! ! D33 D(2,10,11,18) -127.303 estimate D2E/DX2 ! ! D34 D(3,10,11,12) -71.7375 estimate D2E/DX2 ! ! D35 D(3,10,11,13) 163.9117 estimate D2E/DX2 ! ! D36 D(3,10,11,18) 50.1537 estimate D2E/DX2 ! ! D37 D(10,11,18,17) -60.9955 estimate D2E/DX2 ! ! D38 D(12,11,18,17) 62.6146 estimate D2E/DX2 ! ! D39 D(13,11,18,17) 178.4754 estimate D2E/DX2 ! ! D40 D(3,14,17,18) 30.1529 estimate D2E/DX2 ! ! D41 D(3,14,17,19) 143.9573 estimate D2E/DX2 ! ! D42 D(15,14,17,18) 154.7198 estimate D2E/DX2 ! ! D43 D(15,14,17,19) -91.4758 estimate D2E/DX2 ! ! D44 D(16,14,17,18) -92.4201 estimate D2E/DX2 ! ! D45 D(16,14,17,19) 21.3843 estimate D2E/DX2 ! ! D46 D(14,17,18,11) 20.8904 estimate D2E/DX2 ! ! D47 D(19,17,18,11) -88.1333 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.225892 0.324897 -0.161432 2 6 0 -2.160231 1.207276 0.029080 3 6 0 -0.634583 -0.676704 0.240523 4 6 0 -1.710180 -1.556333 0.035676 5 6 0 -2.998281 -1.055876 -0.162238 6 1 0 -4.232011 0.711253 -0.314224 7 1 0 -2.337240 2.282189 0.016826 8 1 0 -1.541904 -2.631556 0.036881 9 1 0 -3.829118 -1.743078 -0.317366 10 6 0 -0.865781 0.713337 0.231290 11 6 0 0.305107 1.642356 0.384043 12 1 0 0.717775 1.640660 1.410981 13 1 0 0.080331 2.686598 0.086963 14 6 0 0.731235 -1.197500 0.489021 15 1 0 0.834700 -2.266790 0.227846 16 1 0 0.972836 -1.148240 1.573360 17 16 0 2.015607 -0.270068 -0.452209 18 8 0 1.324424 1.259944 -0.547235 19 8 0 3.156238 -0.241507 0.464956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396610 0.000000 3 C 2.807072 2.433452 0.000000 4 C 2.423894 2.800022 1.404499 0.000000 5 C 1.399408 2.420906 2.427562 1.396005 0.000000 6 H 1.088527 2.157816 3.895595 3.409400 2.160540 7 H 2.156959 1.089459 3.421130 3.889449 3.407597 8 H 3.408190 3.888318 2.164751 1.088312 2.154867 9 H 2.159796 3.407315 3.413715 2.156249 1.089312 10 C 2.423889 1.400166 1.409167 2.429542 2.798667 11 C 3.808043 2.528475 2.506323 3.796624 4.300145 12 H 4.444797 3.221861 2.927289 4.243488 4.853390 13 H 4.070681 2.685491 3.441872 4.605543 4.852429 14 C 4.289480 3.788808 1.482713 2.508942 3.788599 15 H 4.832886 4.591106 2.165023 2.649168 4.038592 16 H 4.775872 4.213000 2.140700 3.119229 4.334813 17 S 5.283166 4.455537 2.769249 3.971649 5.083370 18 O 4.661387 3.532384 2.865114 4.180912 4.919047 19 O 6.437760 5.527549 3.822315 5.059157 6.239765 6 7 8 9 10 6 H 0.000000 7 H 2.483464 0.000000 8 H 4.305151 4.977736 0.000000 9 H 2.487182 4.305828 2.479160 0.000000 10 C 3.410146 2.161593 3.418076 3.887977 0.000000 11 C 4.684012 2.743398 4.668864 5.389337 1.502461 12 H 5.323581 3.418822 5.024553 5.925462 2.181570 13 H 4.760171 2.452165 5.560298 5.921934 2.193107 14 C 5.377950 4.663340 2.725456 4.663125 2.503634 15 H 5.902045 5.549680 2.412005 4.724694 3.431152 16 H 5.840473 5.014703 3.299229 5.194944 2.940601 17 S 6.325722 5.067671 4.297874 6.028993 3.120361 18 O 5.588320 3.843297 4.868347 5.969085 2.387861 19 O 7.490067 6.062026 5.288489 7.187624 4.140406 11 12 13 14 15 11 C 0.000000 12 H 1.106752 0.000000 13 H 1.108703 1.803703 0.000000 14 C 2.873567 2.984182 3.958730 0.000000 15 H 3.947947 4.084317 5.012482 1.105576 0.000000 16 H 3.106085 2.805243 4.208554 1.112020 1.755176 17 S 2.698609 2.967613 3.574615 1.842730 2.417419 18 O 1.432664 2.085085 1.996326 2.732166 3.643958 19 O 3.418250 3.222362 4.263553 2.606749 3.089908 16 17 18 19 16 H 0.000000 17 S 2.441616 0.000000 18 O 3.227985 1.681577 0.000000 19 O 2.611124 1.463915 2.575738 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.162136 0.438769 -0.139222 2 6 0 -2.066184 1.278144 0.072578 3 6 0 -0.603054 -0.661678 0.206855 4 6 0 -1.708945 -1.497482 -0.019095 5 6 0 -2.980927 -0.947958 -0.189147 6 1 0 -4.155804 0.863394 -0.270407 7 1 0 -2.207161 2.358130 0.098569 8 1 0 -1.576785 -2.577107 -0.056067 9 1 0 -3.835402 -1.601406 -0.360843 10 6 0 -0.787608 0.734772 0.247093 11 6 0 0.414804 1.618537 0.421887 12 1 0 0.834460 1.567726 1.444729 13 1 0 0.223039 2.679294 0.162572 14 6 0 0.746277 -1.235844 0.426122 15 1 0 0.812001 -2.298344 0.127671 16 1 0 0.997081 -1.232050 1.509484 17 16 0 2.054291 -0.319726 -0.493379 18 8 0 1.414102 1.234782 -0.530301 19 8 0 3.201717 -0.360730 0.414793 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4187216 0.6905334 0.5684674 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.975570715875 0.829153058350 -0.263091810602 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 -3.904521741542 2.415342466277 0.137152998485 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 -1.139606116051 -1.250390140632 0.390899417574 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 -3.229438497488 -2.829830821758 -0.036085262400 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 -5.633135794626 -1.791381648185 -0.357435152324 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 H6 Shell 6 S 6 bf 21 - 21 -7.853331180108 1.631577289760 -0.510995914635 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 H7 Shell 7 S 6 bf 22 - 22 -4.170929655537 4.456220695358 0.186267803397 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 23 - 23 -2.979691666608 -4.870025872510 -0.105950731863 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 24 - 24 -7.247859835162 -3.026219120912 -0.681893575852 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 25 - 28 -1.488363314978 1.388517724853 0.466938658829 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 29 - 32 0.783865935363 3.058592376681 0.797250022311 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 33 - 33 1.576901000731 2.962573182152 2.730141881133 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 34 - 34 0.421483184700 5.063131584745 0.307216085017 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 C14 Shell 14 SP 6 bf 35 - 38 1.410259386633 -2.335407408263 0.805254402864 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 1.534460368974 -4.343240782175 0.241262873879 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 1.884210325268 -2.328237307907 2.852510467934 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 3.882046579219 -0.604194649281 -0.932352096106 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 2.672265567555 2.333400318759 -1.002122779928 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 6.050369100148 -0.681680184254 0.783844654962 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0668633049 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) = -0.788723502724E-01 A.U. after 21 cycles NFock= 20 Conv=0.85D-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 -- -1.15977 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71687 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61064 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54452 -0.53554 -0.52747 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47643 -0.46802 -0.45626 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36631 -0.35907 -0.32606 Alpha virt. eigenvalues -- -0.00519 -0.00221 0.01036 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11277 0.12338 0.13330 0.15699 Alpha virt. eigenvalues -- 0.16408 0.16873 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19027 0.19522 0.19905 0.20429 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21502 0.21779 0.22141 Alpha virt. eigenvalues -- 0.23000 0.23415 0.26620 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15977 -1.11229 -1.07154 -1.00408 -0.98266 1 1 C 1S 0.02880 0.30165 -0.21271 -0.33314 0.10972 2 1PX 0.01752 0.11331 -0.04742 -0.04895 -0.05334 3 1PY -0.00498 -0.04306 0.04327 -0.01815 -0.15360 4 1PZ 0.00215 0.01490 -0.00567 -0.00780 -0.01728 5 2 C 1S 0.04814 0.32925 -0.11850 -0.29847 -0.26223 6 1PX 0.02323 0.03695 0.06250 0.06751 -0.14751 7 1PY -0.01915 -0.11790 0.06659 0.03248 -0.03025 8 1PZ 0.00124 -0.00078 0.00871 0.01385 -0.02761 9 3 C 1S 0.16178 0.36636 -0.05406 0.40522 -0.03687 10 1PX 0.04839 -0.09412 0.09507 0.10376 -0.07480 11 1PY 0.02251 0.06067 0.05190 -0.10689 -0.16873 12 1PZ 0.00185 -0.01198 0.01064 0.01590 -0.02847 13 4 C 1S 0.06072 0.31985 -0.18964 0.18543 0.29808 14 1PX 0.02554 -0.00047 0.04190 0.16791 -0.10228 15 1PY 0.02485 0.12437 -0.05124 -0.00264 0.00485 16 1PZ 0.00450 0.00713 0.00216 0.02794 -0.01729 17 5 C 1S 0.03082 0.30220 -0.22917 -0.15382 0.35749 18 1PX 0.01765 0.09684 -0.04773 0.06046 0.04626 19 1PY 0.00771 0.06941 -0.04220 -0.11347 -0.02786 20 1PZ 0.00307 0.01922 -0.01023 0.00357 0.00553 21 6 H 1S 0.00589 0.08463 -0.06888 -0.13344 0.04512 22 7 H 1S 0.01416 0.09824 -0.02468 -0.12508 -0.12706 23 8 H 1S 0.02073 0.09268 -0.06096 0.09867 0.12769 24 9 H 1S 0.00656 0.08522 -0.07512 -0.05973 0.15281 25 10 C 1S 0.13835 0.38673 0.06261 -0.00691 -0.39687 26 1PX 0.04568 -0.06102 0.15190 0.11128 -0.00370 27 1PY -0.02791 -0.06367 0.06642 -0.16756 -0.10360 28 1PZ -0.00255 -0.01723 0.00569 0.01738 -0.01844 29 11 C 1S 0.15809 0.18673 0.35684 -0.09997 -0.26157 30 1PX 0.04325 -0.04695 0.10973 -0.03400 0.18839 31 1PY -0.07044 -0.05135 -0.06274 -0.03294 0.00347 32 1PZ -0.03865 -0.02781 -0.10839 0.04597 -0.06764 33 12 H 1S 0.06926 0.06542 0.13099 -0.02713 -0.11042 34 13 H 1S 0.04245 0.07004 0.12982 -0.06350 -0.12512 35 14 C 1S 0.23485 0.08870 -0.00202 0.43910 -0.02213 36 1PX 0.04808 -0.10045 -0.01277 -0.11234 0.00022 37 1PY 0.07128 0.02478 0.03132 0.01361 -0.02598 38 1PZ -0.03117 -0.00378 -0.00086 -0.01422 -0.01594 39 15 H 1S 0.08054 0.03124 -0.01730 0.19318 0.00579 40 16 H 1S 0.09895 0.02960 -0.00323 0.17470 -0.01940 41 17 S 1S 0.57436 -0.15511 -0.07987 0.02131 0.06550 42 1PX 0.07160 -0.12559 -0.19020 -0.13913 -0.07444 43 1PY 0.05978 0.00893 0.12898 -0.10040 0.12317 44 1PZ 0.23094 -0.07338 -0.07945 0.00416 -0.04563 45 1D 0 -0.01030 -0.00221 -0.01196 -0.00181 -0.01381 46 1D+1 0.04494 -0.02887 -0.03580 -0.02807 -0.00937 47 1D-1 -0.00797 0.00335 0.00620 -0.00723 -0.00093 48 1D+2 0.02838 -0.01396 -0.02906 -0.00170 -0.02536 49 1D-2 -0.00978 0.00137 -0.01289 0.01701 -0.01399 50 18 O 1S 0.31778 0.08614 0.59065 -0.22809 0.42036 51 1PX -0.00152 -0.07640 -0.13971 0.01517 0.07411 52 1PY -0.12363 0.02166 -0.01133 -0.02588 -0.08724 53 1PZ 0.08772 0.03631 0.14009 -0.03894 -0.01483 54 19 O 1S 0.47277 -0.25350 -0.32830 -0.18036 -0.13634 55 1PX -0.23047 0.09110 0.09272 0.02288 0.01860 56 1PY 0.01607 -0.00231 0.01630 -0.02172 0.02066 57 1PZ -0.14823 0.07377 0.08309 0.04214 0.01468 6 7 8 9 10 O O O O O Eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71687 1 1 C 1S -0.28152 0.25236 -0.13759 -0.21486 0.20194 2 1PX -0.03519 -0.12514 -0.02711 0.12416 -0.07232 3 1PY -0.14749 -0.12663 -0.21030 0.13571 0.16088 4 1PZ -0.01317 -0.02607 -0.01488 0.02623 -0.00022 5 2 C 1S -0.28280 -0.14750 -0.15908 0.29614 -0.08838 6 1PX 0.13761 -0.12725 0.20075 0.07585 -0.25645 7 1PY 0.02517 0.02431 -0.04842 0.17451 -0.01266 8 1PZ 0.02248 -0.01730 0.03222 0.02048 -0.03234 9 3 C 1S 0.03629 -0.19469 -0.09654 -0.27785 0.12586 10 1PX -0.16233 0.19861 0.00243 -0.06810 -0.12729 11 1PY -0.00940 -0.07083 0.26414 -0.21021 -0.11526 12 1PZ -0.02004 0.03662 -0.00777 -0.03372 -0.05079 13 4 C 1S 0.32159 -0.12990 -0.10616 0.29636 0.15558 14 1PX -0.07393 -0.14235 -0.21252 -0.10412 0.21886 15 1PY -0.00093 -0.05813 0.04911 -0.17986 0.00891 16 1PZ -0.01012 -0.02391 -0.03722 -0.02995 0.02798 17 5 C 1S 0.17382 0.28158 0.23896 -0.00892 -0.21957 18 1PX 0.10728 -0.14774 -0.04871 0.15953 0.08253 19 1PY -0.16599 0.07251 -0.05634 -0.24044 0.11953 20 1PZ 0.00810 -0.01863 -0.01234 0.01047 0.01783 21 6 H 1S -0.13981 0.15257 -0.09413 -0.13353 0.17223 22 7 H 1S -0.12244 -0.04089 -0.11558 0.23104 -0.02775 23 8 H 1S 0.14054 -0.03235 -0.09212 0.23356 0.07975 24 9 H 1S 0.08578 0.16988 0.14990 0.00678 -0.18706 25 10 C 1S 0.06080 -0.17407 0.25674 -0.08909 -0.17725 26 1PX 0.13282 0.18335 0.07186 -0.15285 0.13969 27 1PY 0.02578 0.13281 -0.01071 0.31351 -0.07145 28 1PZ 0.02313 0.04215 0.02149 -0.00810 0.04294 29 11 C 1S 0.31612 0.32927 -0.01610 0.07256 0.21351 30 1PX -0.00069 0.02272 -0.18230 -0.05138 0.05791 31 1PY 0.03981 0.06796 -0.11715 0.11140 0.06488 32 1PZ 0.00537 0.05844 0.09857 0.03177 0.19054 33 12 H 1S 0.13827 0.17869 0.00811 0.03657 0.21475 34 13 H 1S 0.15459 0.16840 -0.06450 0.10069 0.10415 35 14 C 1S -0.28640 0.31239 -0.14562 0.07590 -0.24471 36 1PX -0.05556 0.08792 0.14106 0.16003 -0.04929 37 1PY -0.01418 -0.04062 0.14324 -0.10427 0.12488 38 1PZ 0.02117 0.02604 -0.06541 -0.03027 -0.12441 39 15 H 1S -0.12284 0.16057 -0.13165 0.10641 -0.16635 40 16 H 1S -0.11967 0.16412 -0.08371 0.03768 -0.18888 41 17 S 1S -0.20815 0.00454 0.34670 0.20727 0.26396 42 1PX 0.19768 -0.07304 -0.12416 -0.06899 -0.00259 43 1PY -0.02244 -0.17528 0.07638 -0.03445 0.07861 44 1PZ 0.02469 0.07024 -0.03680 -0.00277 -0.03212 45 1D 0 0.01544 0.01133 -0.01280 -0.00286 -0.00539 46 1D+1 0.03381 -0.02110 -0.01737 -0.01344 0.00242 47 1D-1 0.01242 -0.00375 -0.00402 -0.00722 0.01463 48 1D+2 0.02760 0.01450 -0.02147 -0.01442 -0.00336 49 1D-2 -0.00174 0.02552 -0.01194 0.00637 -0.00880 50 18 O 1S -0.08372 -0.24308 -0.18646 -0.04576 -0.21343 51 1PX -0.12540 -0.14194 0.11614 0.04449 0.06449 52 1PY 0.17186 0.11877 -0.27790 -0.04797 -0.13051 53 1PZ 0.09447 0.11666 -0.06988 -0.01422 0.10101 54 19 O 1S 0.31525 -0.07377 -0.32439 -0.21789 -0.23227 55 1PX 0.00608 -0.01694 -0.07908 -0.06248 -0.10074 56 1PY 0.00098 -0.04314 0.02464 -0.01175 0.04706 57 1PZ -0.02634 0.02773 -0.04612 -0.02820 -0.09755 11 12 13 14 15 O O O O O Eigenvalues -- -0.65353 -0.62149 -0.61064 -0.58661 -0.56317 1 1 C 1S -0.03842 -0.03728 0.04115 -0.18073 0.02877 2 1PX 0.26517 0.15825 -0.17716 0.04848 -0.25155 3 1PY -0.10416 -0.14083 -0.23729 -0.03069 0.11473 4 1PZ 0.02717 0.05740 -0.05486 0.00387 0.02317 5 2 C 1S -0.03858 0.00529 -0.09333 0.15710 -0.03798 6 1PX 0.02192 0.05192 0.26971 -0.03153 0.09110 7 1PY -0.25995 -0.11299 -0.00568 0.28853 -0.05118 8 1PZ -0.02920 0.08365 0.01455 0.00834 0.08679 9 3 C 1S -0.06682 -0.02990 0.05289 0.24022 -0.00074 10 1PX -0.20285 -0.05699 -0.09556 0.11237 -0.14556 11 1PY 0.07411 -0.08363 -0.21903 -0.03943 0.14478 12 1PZ -0.06860 0.14514 -0.09201 0.00676 0.18166 13 4 C 1S -0.03354 -0.06307 -0.03995 -0.15561 0.03951 14 1PX -0.04289 -0.01413 0.28514 0.01591 0.05065 15 1PY 0.25686 0.15140 0.05904 0.20949 -0.18668 16 1PZ -0.00859 0.07693 0.01933 0.01008 0.10816 17 5 C 1S -0.04051 0.03245 -0.00473 0.16901 -0.07556 18 1PX 0.23240 0.07029 -0.19028 -0.19246 -0.17178 19 1PY 0.16723 0.12538 0.21910 -0.15780 -0.13095 20 1PZ 0.03848 0.05534 -0.03264 -0.04176 0.03290 21 6 H 1S -0.20293 -0.15525 0.07107 -0.13237 0.20675 22 7 H 1S -0.18614 -0.07279 -0.06732 0.28575 -0.06270 23 8 H 1S -0.18173 -0.13194 -0.03151 -0.22677 0.15310 24 9 H 1S -0.20696 -0.07679 0.01291 0.26180 0.10776 25 10 C 1S -0.06810 -0.06449 0.06239 -0.17868 0.13574 26 1PX -0.18134 -0.15387 -0.10691 -0.11733 -0.11778 27 1PY -0.12232 0.03154 0.21151 -0.14941 -0.12622 28 1PZ -0.08365 0.16312 -0.06388 -0.02187 0.10428 29 11 C 1S 0.00199 0.08253 0.03510 -0.02654 -0.05989 30 1PX 0.21509 0.04219 -0.22897 0.20734 0.08356 31 1PY 0.12623 0.14244 0.26924 0.23075 0.03086 32 1PZ -0.12701 0.41089 -0.11771 0.02101 0.00695 33 12 H 1S -0.02639 0.30166 -0.12090 0.04607 -0.00104 34 13 H 1S 0.06494 0.06319 0.23326 0.11959 -0.02289 35 14 C 1S 0.01643 0.08221 -0.01194 -0.02109 -0.03932 36 1PX 0.26024 -0.05469 -0.08194 -0.21041 0.10963 37 1PY -0.06259 -0.11514 -0.21981 0.20526 -0.03521 38 1PZ -0.04474 0.25831 -0.16720 -0.08408 0.36936 39 15 H 1S 0.05801 0.05877 0.15598 -0.14326 -0.05412 40 16 H 1S 0.01740 0.19326 -0.12530 -0.09554 0.23467 41 17 S 1S 0.12124 -0.11023 0.11826 0.06881 0.00578 42 1PX -0.00267 0.05913 0.10619 0.07581 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0.00000 1.17679 38 1PZ 0.00000 0.00000 1.20489 39 15 H 1S 0.00000 0.00000 0.00000 0.81069 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.79209 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.83999 42 1PX 0.00000 0.75963 43 1PY 0.00000 0.00000 0.76051 44 1PZ 0.00000 0.00000 0.00000 1.06309 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.08269 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.06927 47 1D-1 0.00000 0.02898 48 1D+2 0.00000 0.00000 0.06665 49 1D-2 0.00000 0.00000 0.00000 0.10859 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.86895 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.59222 52 1PY 0.00000 1.50322 53 1PZ 0.00000 0.00000 1.59774 54 19 O 1S 0.00000 0.00000 0.00000 1.88471 55 1PX 0.00000 0.00000 0.00000 0.00000 1.46048 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.69507 57 1PZ 0.00000 1.65938 Gross orbital populations: 1 1 1 C 1S 1.10544 2 1PX 1.05209 3 1PY 0.99097 4 1PZ 1.01858 5 2 C 1S 1.10614 6 1PX 0.97010 7 1PY 1.06331 8 1PZ 0.98389 9 3 C 1S 1.08015 10 1PX 0.91933 11 1PY 0.94678 12 1PZ 0.96074 13 4 C 1S 1.10869 14 1PX 0.98508 15 1PY 1.07188 16 1PZ 1.04104 17 5 C 1S 1.10538 18 1PX 1.02330 19 1PY 1.00375 20 1PZ 0.97841 21 6 H 1S 0.84898 22 7 H 1S 0.85089 23 8 H 1S 0.84607 24 9 H 1S 0.85399 25 10 C 1S 1.10299 26 1PX 0.97855 27 1PY 0.98152 28 1PZ 1.03927 29 11 C 1S 1.09756 30 1PX 0.88351 31 1PY 1.05142 32 1PZ 0.98556 33 12 H 1S 0.86359 34 13 H 1S 0.84572 35 14 C 1S 1.13508 36 1PX 1.09465 37 1PY 1.17679 38 1PZ 1.20489 39 15 H 1S 0.81069 40 16 H 1S 0.79209 41 17 S 1S 1.83999 42 1PX 0.75963 43 1PY 0.76051 44 1PZ 1.06309 45 1D 0 0.08269 46 1D+1 0.06927 47 1D-1 0.02898 48 1D+2 0.06665 49 1D-2 0.10859 50 18 O 1S 1.86895 51 1PX 1.59222 52 1PY 1.50322 53 1PZ 1.59774 54 19 O 1S 1.88471 55 1PX 1.46048 56 1PY 1.69507 57 1PZ 1.65938 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167080 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.123444 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.907002 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.206680 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.110841 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848979 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850886 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846069 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853987 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.102334 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.018041 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863592 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 0.845717 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.611403 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.810692 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.792085 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779400 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.562129 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 H 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 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.699636 Mulliken charges: 1 1 C -0.167080 2 C -0.123444 3 C 0.092998 4 C -0.206680 5 C -0.110841 6 H 0.151021 7 H 0.149114 8 H 0.153931 9 H 0.146013 10 C -0.102334 11 C -0.018041 12 H 0.136408 13 H 0.154283 14 C -0.611403 15 H 0.189308 16 H 0.207915 17 S 1.220600 18 O -0.562129 19 O -0.699636 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016060 2 C 0.025670 3 C 0.092998 4 C -0.052750 5 C 0.035172 10 C -0.102334 11 C 0.272650 14 C -0.214181 17 S 1.220600 18 O -0.562129 19 O -0.699636 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0865 Y= -0.8269 Z= -0.6338 Tot= 4.2172 N-N= 3.410668633049D+02 E-N=-6.103380242386D+02 KE=-3.436847654605D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.159765 -0.937889 2 O -1.112287 -1.079605 3 O -1.071538 -0.938523 4 O -1.004081 -0.990079 5 O -0.982659 -0.936468 6 O -0.916753 -0.876761 7 O -0.870830 -0.846036 8 O -0.806705 -0.727199 9 O -0.787762 -0.760778 10 O -0.716873 -0.689340 11 O -0.653527 -0.585864 12 O -0.621490 -0.559800 13 O -0.610642 -0.550959 14 O -0.586606 -0.584579 15 O -0.563174 -0.500573 16 O -0.544523 -0.497318 17 O -0.535537 -0.492231 18 O -0.527470 -0.491713 19 O -0.518535 -0.446841 20 O -0.494398 -0.437371 21 O -0.476429 -0.434498 22 O -0.468016 -0.421097 23 O -0.456262 -0.359984 24 O -0.448990 -0.416124 25 O -0.406938 -0.292082 26 O -0.399257 -0.282688 27 O -0.366312 -0.388644 28 O -0.359069 -0.383917 29 O -0.326057 -0.275279 30 V -0.005188 -0.252441 31 V -0.002211 -0.275478 32 V 0.010356 -0.147045 33 V 0.030730 -0.157991 34 V 0.044784 -0.116281 35 V 0.083329 -0.234828 36 V 0.112770 -0.148425 37 V 0.123381 -0.197969 38 V 0.133297 -0.196823 39 V 0.156988 -0.230158 40 V 0.164076 -0.217074 41 V 0.168725 -0.170916 42 V 0.173513 -0.205781 43 V 0.175713 -0.223080 44 V 0.183135 -0.228173 45 V 0.190266 -0.240747 46 V 0.195216 -0.245290 47 V 0.199053 -0.258031 48 V 0.204286 -0.250296 49 V 0.207757 -0.123945 50 V 0.209969 -0.213490 51 V 0.213682 -0.148758 52 V 0.215015 -0.226668 53 V 0.217788 -0.228648 54 V 0.221413 -0.192291 55 V 0.230002 -0.123153 56 V 0.234147 -0.106423 57 V 0.266200 -0.030337 Total kinetic energy from orbitals=-3.436847654605D+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 -0.000014431 0.000018621 0.000131033 2 6 0.000020171 -0.000012179 0.000077835 3 6 -0.000000020 -0.000015933 -0.000086164 4 6 -0.000049987 0.000018182 -0.000052032 5 6 -0.000012273 0.000020934 0.000066447 6 1 0.000014344 -0.000003634 0.000021456 7 1 0.000005286 -0.000004999 0.000010942 8 1 -0.000007374 0.000006460 -0.000008939 9 1 0.000001397 0.000003955 0.000009237 10 6 -0.000014608 -0.000008921 -0.000041849 11 6 0.000015618 -0.000020400 -0.000098050 12 1 0.000002881 0.000001223 -0.000011508 13 1 0.000001449 -0.000004078 -0.000010183 14 6 0.000020873 -0.000080694 -0.000142327 15 1 -0.000004211 0.000042062 -0.000017810 16 1 -0.000010943 -0.000020116 -0.000056781 17 16 0.000259452 0.000007399 0.000171056 18 8 0.000003866 -0.000075822 -0.000146023 19 8 -0.000231489 0.000127940 0.000183660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259452 RMS 0.000074543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000318668 RMS 0.000098574 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00799 0.01292 0.01454 0.01661 0.02074 Eigenvalues --- 0.02090 0.02100 0.02105 0.02115 0.02117 Eigenvalues --- 0.02126 0.04306 0.06436 0.06663 0.06840 Eigenvalues --- 0.07360 0.10012 0.11110 0.11498 0.11780 Eigenvalues --- 0.14865 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19114 0.22000 0.22278 0.22784 0.23267 Eigenvalues --- 0.23755 0.24631 0.31244 0.32387 0.32738 Eigenvalues --- 0.32946 0.33006 0.33073 0.34875 0.34892 Eigenvalues --- 0.34983 0.35008 0.36474 0.39019 0.40296 Eigenvalues --- 0.41554 0.44307 0.45351 0.45854 0.46128 Eigenvalues --- 0.89985 RFO step: Lambda=-4.08552308D-05 EMin= 7.99161317D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01058798 RMS(Int)= 0.00006957 Iteration 2 RMS(Cart)= 0.00008483 RMS(Int)= 0.00001055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63921 -0.00004 0.00000 -0.00019 -0.00019 2.63902 R2 2.64450 -0.00001 0.00000 -0.00016 -0.00016 2.64434 R3 2.05702 -0.00002 0.00000 -0.00005 -0.00005 2.05697 R4 2.05878 -0.00001 0.00000 -0.00002 -0.00002 2.05876 R5 2.64593 -0.00006 0.00000 -0.00009 -0.00009 2.64584 R6 2.65412 0.00003 0.00000 0.00017 0.00017 2.65429 R7 2.66294 -0.00002 0.00000 0.00029 0.00028 2.66322 R8 2.80192 0.00003 0.00000 0.00049 0.00049 2.80242 R9 2.63807 0.00001 0.00000 -0.00002 -0.00002 2.63805 R10 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R11 2.05850 0.00000 0.00000 -0.00001 -0.00001 2.05849 R12 2.83924 0.00001 0.00000 -0.00019 -0.00018 2.83906 R13 2.09146 -0.00001 0.00000 -0.00003 -0.00003 2.09143 R14 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 R15 2.70734 0.00000 0.00000 -0.00022 -0.00022 2.70713 R16 2.08924 -0.00004 0.00000 -0.00011 -0.00011 2.08912 R17 2.10141 -0.00006 0.00000 -0.00018 -0.00018 2.10123 R18 3.48226 -0.00007 0.00000 -0.00009 -0.00009 3.48217 R19 3.17772 -0.00007 0.00000 -0.00046 -0.00047 3.17725 R20 2.76640 -0.00006 0.00000 -0.00007 -0.00007 2.76633 A1 2.09366 0.00000 0.00000 -0.00019 -0.00019 2.09347 A2 2.09459 0.00000 0.00000 0.00007 0.00007 2.09466 A3 2.09493 0.00001 0.00000 0.00011 0.00011 2.09504 A4 2.09192 0.00000 0.00000 -0.00009 -0.00009 2.09183 A5 2.09699 0.00001 0.00000 0.00027 0.00026 2.09724 A6 2.09427 -0.00001 0.00000 -0.00017 -0.00017 2.09411 A7 2.08425 -0.00003 0.00000 -0.00055 -0.00055 2.08371 A8 2.10587 0.00020 0.00000 -0.00078 -0.00076 2.10511 A9 2.09290 -0.00018 0.00000 0.00122 0.00119 2.09409 A10 2.09761 -0.00002 0.00000 0.00035 0.00034 2.09796 A11 2.09461 0.00002 0.00000 -0.00014 -0.00014 2.09447 A12 2.09094 0.00000 0.00000 -0.00024 -0.00024 2.09070 A13 2.09869 0.00001 0.00000 -0.00002 -0.00001 2.09867 A14 2.09265 -0.00001 0.00000 0.00000 0.00000 2.09264 A15 2.09185 0.00000 0.00000 0.00002 0.00002 2.09187 A16 2.09510 0.00003 0.00000 0.00008 0.00009 2.09519 A17 2.11417 -0.00007 0.00000 -0.00132 -0.00130 2.11287 A18 2.07306 0.00003 0.00000 0.00131 0.00129 2.07435 A19 1.96489 -0.00007 0.00000 -0.00021 -0.00022 1.96467 A20 1.97920 -0.00004 0.00000 -0.00041 -0.00040 1.97880 A21 1.90005 0.00028 0.00000 0.00155 0.00153 1.90158 A22 1.90251 0.00002 0.00000 -0.00021 -0.00021 1.90230 A23 1.91501 -0.00017 0.00000 -0.00112 -0.00111 1.91390 A24 1.79412 -0.00001 0.00000 0.00042 0.00043 1.79455 A25 1.96745 0.00006 0.00000 0.00021 0.00021 1.96766 A26 1.92623 -0.00018 0.00000 -0.00175 -0.00174 1.92450 A27 1.96022 0.00022 0.00000 0.00343 0.00340 1.96362 A28 1.82644 0.00003 0.00000 -0.00058 -0.00058 1.82585 A29 1.87641 -0.00001 0.00000 0.00037 0.00039 1.87680 A30 1.90111 -0.00014 0.00000 -0.00202 -0.00201 1.89910 A31 1.77247 0.00009 0.00000 0.00074 0.00068 1.77315 A32 1.80584 -0.00020 0.00000 -0.00147 -0.00146 1.80437 A33 1.91550 -0.00007 0.00000 -0.00207 -0.00206 1.91344 A34 2.09275 -0.00024 0.00000 -0.00130 -0.00134 2.09141 D1 3.12810 -0.00002 0.00000 -0.00082 -0.00082 3.12728 D2 -0.00995 -0.00007 0.00000 -0.00295 -0.00296 -0.01291 D3 -0.00808 0.00001 0.00000 0.00039 0.00039 -0.00769 D4 3.13706 -0.00004 0.00000 -0.00175 -0.00175 3.13531 D5 0.00743 0.00004 0.00000 0.00187 0.00187 0.00930 D6 -3.13467 0.00002 0.00000 0.00076 0.00076 -3.13391 D7 -3.13958 0.00001 0.00000 0.00067 0.00067 -3.13892 D8 0.00150 -0.00001 0.00000 -0.00045 -0.00045 0.00105 D9 0.00211 0.00002 0.00000 0.00045 0.00045 0.00255 D10 3.09875 0.00006 0.00000 0.00254 0.00254 3.10129 D11 -3.13594 -0.00003 0.00000 -0.00169 -0.00169 -3.13763 D12 -0.03929 0.00001 0.00000 0.00040 0.00040 -0.03889 D13 -0.01075 -0.00009 0.00000 -0.00421 -0.00421 -0.01496 D14 3.13729 0.00000 0.00000 0.00046 0.00046 3.13775 D15 3.11194 -0.00019 0.00000 -0.01080 -0.01079 3.10115 D16 -0.02321 -0.00010 0.00000 -0.00613 -0.00613 -0.02933 D17 0.00821 0.00006 0.00000 0.00312 0.00312 0.01133 D18 -3.08949 0.00002 0.00000 0.00114 0.00114 -3.08835 D19 -3.11462 0.00016 0.00000 0.00968 0.00968 -3.10494 D20 0.07086 0.00012 0.00000 0.00770 0.00770 0.07857 D21 0.26609 0.00004 0.00000 0.00986 0.00986 0.27595 D22 -1.76913 0.00009 0.00000 0.01159 0.01159 -1.75754 D23 2.38902 0.00024 0.00000 0.01306 0.01307 2.40209 D24 -2.89450 -0.00006 0.00000 0.00321 0.00322 -2.89128 D25 1.35347 -0.00001 0.00000 0.00495 0.00495 1.35842 D26 -0.77157 0.00014 0.00000 0.00641 0.00643 -0.76514 D27 0.00298 0.00004 0.00000 0.00173 0.00174 0.00471 D28 -3.13811 0.00006 0.00000 0.00284 0.00285 -3.13526 D29 3.13814 -0.00005 0.00000 -0.00292 -0.00292 3.13522 D30 -0.00294 -0.00003 0.00000 -0.00181 -0.00181 -0.00475 D31 1.93392 -0.00009 0.00000 -0.01095 -0.01094 1.92298 D32 -0.23640 -0.00003 0.00000 -0.01016 -0.01016 -0.24657 D33 -2.22186 -0.00016 0.00000 -0.01142 -0.01142 -2.23328 D34 -1.25206 -0.00005 0.00000 -0.00891 -0.00891 -1.26096 D35 2.86080 0.00001 0.00000 -0.00812 -0.00813 2.85267 D36 0.87535 -0.00012 0.00000 -0.00938 -0.00938 0.86596 D37 -1.06457 0.00002 0.00000 -0.00583 -0.00581 -1.07038 D38 1.09283 0.00000 0.00000 -0.00580 -0.00579 1.08704 D39 3.11498 -0.00005 0.00000 -0.00630 -0.00629 3.10869 D40 0.52627 -0.00021 0.00000 -0.01696 -0.01696 0.50931 D41 2.51253 -0.00031 0.00000 -0.01942 -0.01943 2.49310 D42 2.70037 0.00001 0.00000 -0.01414 -0.01414 2.68623 D43 -1.59655 -0.00009 0.00000 -0.01660 -0.01660 -1.61316 D44 -1.61303 -0.00003 0.00000 -0.01561 -0.01560 -1.62864 D45 0.37323 -0.00013 0.00000 -0.01807 -0.01807 0.35516 D46 0.36461 0.00011 0.00000 0.01654 0.01654 0.38114 D47 -1.53822 0.00032 0.00000 0.01856 0.01857 -1.51965 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.063629 0.001800 NO RMS Displacement 0.010585 0.001200 NO Predicted change in Energy=-2.058190D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.226880 0.325353 -0.152905 2 6 0 -2.159654 1.206990 0.031446 3 6 0 -0.633059 -0.677626 0.231807 4 6 0 -1.709913 -1.556294 0.028834 5 6 0 -2.999244 -1.055315 -0.159444 6 1 0 -4.233979 0.712214 -0.297552 7 1 0 -2.336569 2.281945 0.022907 8 1 0 -1.542263 -2.631604 0.028316 9 1 0 -3.831171 -1.742100 -0.310470 10 6 0 -0.864150 0.712601 0.225293 11 6 0 0.306205 1.642749 0.374261 12 1 0 0.717268 1.646981 1.401818 13 1 0 0.080929 2.685230 0.071436 14 6 0 0.731494 -1.200896 0.483600 15 1 0 0.835641 -2.268685 0.216865 16 1 0 0.965730 -1.158921 1.569762 17 16 0 2.025719 -0.269285 -0.439743 18 8 0 1.328368 1.256476 -0.552116 19 8 0 3.148560 -0.228955 0.498627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396510 0.000000 3 C 2.807468 2.433601 0.000000 4 C 2.423801 2.799645 1.404588 0.000000 5 C 1.399322 2.420614 2.427870 1.395995 0.000000 6 H 1.088501 2.157747 3.895960 3.409335 2.160510 7 H 2.156807 1.089450 3.421206 3.889063 3.407300 8 H 3.407985 3.887928 2.164737 1.088301 2.154700 9 H 2.159711 3.407052 3.413955 2.156244 1.089305 10 C 2.423941 1.400117 1.409318 2.429361 2.798602 11 C 3.807377 2.527423 2.507320 3.797094 4.300044 12 H 4.440739 3.216860 2.931912 4.247030 4.853081 13 H 4.069515 2.684586 3.441555 4.604286 4.851025 14 C 4.289906 3.789603 1.482975 2.508702 3.788549 15 H 4.834236 4.592003 2.165357 2.650038 4.039829 16 H 4.769552 4.210935 2.139602 3.113106 4.326881 17 S 5.293927 4.463043 2.772512 3.978806 5.093786 18 O 4.666545 3.536847 2.863997 4.180947 4.922071 19 O 6.432573 5.518816 3.817479 5.058389 6.237902 6 7 8 9 10 6 H 0.000000 7 H 2.483328 0.000000 8 H 4.304956 4.977340 0.000000 9 H 2.487183 4.305567 2.478929 0.000000 10 C 3.410149 2.161439 3.417944 3.887906 0.000000 11 C 4.683001 2.741582 4.669754 5.389242 1.502364 12 H 5.317565 3.410351 5.029739 5.925039 2.181320 13 H 4.758926 2.451386 5.559256 5.920441 2.192740 14 C 5.378300 4.664271 2.724735 4.662763 2.504849 15 H 5.903511 5.550565 2.412818 4.725940 3.431825 16 H 5.833094 5.013731 3.291638 5.185135 2.942558 17 S 6.337774 5.074680 4.304663 6.040617 3.123734 18 O 5.594705 3.848896 4.867708 5.972494 2.388995 19 O 7.484758 6.051246 5.291289 7.187551 4.130748 11 12 13 14 15 11 C 0.000000 12 H 1.106736 0.000000 13 H 1.108701 1.803553 0.000000 14 C 2.877350 2.992278 3.961702 0.000000 15 H 3.950240 4.092745 5.013183 1.105517 0.000000 16 H 3.116657 2.821883 4.219638 1.111924 1.754659 17 S 2.697259 2.962342 3.573887 1.842683 2.417647 18 O 1.432550 2.084178 1.996561 2.732698 3.641547 19 O 3.405544 3.200949 4.252684 2.605208 3.096689 16 17 18 19 16 H 0.000000 17 S 2.439905 0.000000 18 O 3.235431 1.681331 0.000000 19 O 2.603251 1.463878 2.573649 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.164573 0.441776 -0.125976 2 6 0 -2.065830 1.279227 0.078182 3 6 0 -0.603492 -0.662477 0.195527 4 6 0 -1.711928 -1.495966 -0.027033 5 6 0 -2.984874 -0.944754 -0.183808 6 1 0 -4.159006 0.867793 -0.246175 7 1 0 -2.205551 2.359223 0.109584 8 1 0 -1.581564 -2.575676 -0.067401 9 1 0 -3.841421 -1.596834 -0.350252 10 6 0 -0.786435 0.734187 0.240690 11 6 0 0.416716 1.617826 0.410115 12 1 0 0.837271 1.571249 1.432774 13 1 0 0.224793 2.677563 0.146794 14 6 0 0.744450 -1.240796 0.414189 15 1 0 0.809124 -2.301303 0.108724 16 1 0 0.990144 -1.245720 1.498618 17 16 0 2.061417 -0.321597 -0.489221 18 8 0 1.416208 1.230173 -0.540116 19 8 0 3.193707 -0.353283 0.438061 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4215631 0.6898705 0.5680248 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 341.0684771809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_Exo_Product_Jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000157 0.000224 0.000288 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) = -0.789055321750E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-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 -0.000042465 0.000008072 -0.000076149 2 6 -0.000005530 0.000054448 0.000167717 3 6 0.000008623 0.000091112 0.000119548 4 6 -0.000007185 -0.000000030 0.000251501 5 6 -0.000009434 -0.000025903 0.000018900 6 1 -0.000002760 -0.000001435 0.000040512 7 1 0.000000281 0.000011896 -0.000029956 8 1 0.000017731 -0.000002145 -0.000118993 9 1 0.000008218 -0.000003532 -0.000023758 10 6 0.000136179 -0.000200702 -0.000143420 11 6 0.000081727 0.000020347 0.000043625 12 1 -0.000030977 0.000025951 0.000098327 13 1 0.000016751 -0.000000373 -0.000047771 14 6 -0.000050062 0.000024131 -0.000376306 15 1 -0.000042607 0.000060434 -0.000122824 16 1 -0.000014025 -0.000016156 0.000128877 17 16 -0.000025883 0.000045297 0.000127699 18 8 -0.000101570 -0.000148024 -0.000301435 19 8 0.000062988 0.000056613 0.000243905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376306 RMS 0.000105718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206220 RMS 0.000068374 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= -3.32D-05 DEPred=-2.06D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 6.27D-02 DXNew= 5.0454D-01 1.8797D-01 Trust test= 1.61D+00 RLast= 6.27D-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 0.04181 0.06437 0.06723 0.07011 Eigenvalues --- 0.07517 0.10065 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 --- 0.23670 0.24661 0.31269 0.32504 0.32738 Eigenvalues --- 0.32954 0.33070 0.33511 0.34878 0.34892 Eigenvalues --- 0.34984 0.35010 0.36489 0.39017 0.40415 Eigenvalues --- 0.41668 0.44339 0.45369 0.45860 0.46143 Eigenvalues --- 0.90468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.30974623D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.67122 -1.67122 Iteration 1 RMS(Cart)= 0.02658798 RMS(Int)= 0.00045661 Iteration 2 RMS(Cart)= 0.00053836 RMS(Int)= 0.00010877 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00010877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63902 0.00005 -0.00032 0.00028 -0.00001 2.63901 R2 2.64434 0.00003 -0.00027 0.00006 -0.00017 2.64416 R3 2.05697 0.00000 -0.00008 0.00002 -0.00007 2.05690 R4 2.05876 0.00001 -0.00003 0.00011 0.00008 2.05884 R5 2.64584 0.00004 -0.00016 0.00042 0.00025 2.64608 R6 2.65429 -0.00002 0.00028 -0.00010 0.00017 2.65445 R7 2.66322 -0.00015 0.00048 -0.00042 0.00004 2.66326 R8 2.80242 -0.00016 0.00083 -0.00059 0.00023 2.80264 R9 2.63805 0.00001 -0.00003 -0.00004 -0.00005 2.63800 R10 2.05659 0.00000 -0.00004 0.00006 0.00002 2.05661 R11 2.05849 0.00000 -0.00002 0.00001 -0.00002 2.05847 R12 2.83906 0.00003 -0.00031 -0.00014 -0.00041 2.83864 R13 2.09143 0.00008 -0.00005 0.00067 0.00062 2.09205 R14 2.09514 0.00001 -0.00001 0.00008 0.00007 2.09521 R15 2.70713 0.00005 -0.00036 -0.00003 -0.00033 2.70679 R16 2.08912 -0.00003 -0.00019 -0.00017 -0.00036 2.08877 R17 2.10123 0.00012 -0.00030 0.00116 0.00086 2.10209 R18 3.48217 -0.00012 -0.00015 -0.00083 -0.00104 3.48112 R19 3.17725 -0.00008 -0.00078 -0.00089 -0.00168 3.17557 R20 2.76633 0.00021 -0.00012 0.00067 0.00056 2.76688 A1 2.09347 -0.00002 -0.00032 -0.00027 -0.00058 2.09289 A2 2.09466 0.00001 0.00012 0.00014 0.00025 2.09491 A3 2.09504 0.00001 0.00019 0.00014 0.00032 2.09536 A4 2.09183 0.00000 -0.00015 -0.00023 -0.00035 2.09148 A5 2.09724 -0.00001 0.00043 0.00030 0.00068 2.09792 A6 2.09411 0.00001 -0.00028 -0.00008 -0.00033 2.09377 A7 2.08371 0.00005 -0.00092 -0.00010 -0.00099 2.08271 A8 2.10511 0.00003 -0.00128 -0.00241 -0.00351 2.10160 A9 2.09409 -0.00009 0.00198 0.00257 0.00429 2.09838 A10 2.09796 -0.00001 0.00058 0.00049 0.00101 2.09897 A11 2.09447 0.00001 -0.00023 -0.00020 -0.00041 2.09406 A12 2.09070 0.00000 -0.00040 -0.00019 -0.00058 2.09012 A13 2.09867 -0.00001 -0.00002 -0.00020 -0.00022 2.09846 A14 2.09264 0.00001 0.00000 0.00022 0.00021 2.09285 A15 2.09187 0.00000 0.00003 -0.00001 0.00001 2.09188 A16 2.09519 0.00000 0.00014 -0.00019 -0.00002 2.09516 A17 2.11287 -0.00005 -0.00217 -0.00173 -0.00371 2.10916 A18 2.07435 0.00005 0.00215 0.00186 0.00380 2.07815 A19 1.96467 -0.00004 -0.00036 0.00043 0.00005 1.96472 A20 1.97880 -0.00001 -0.00067 -0.00084 -0.00140 1.97740 A21 1.90158 0.00008 0.00256 -0.00050 0.00186 1.90344 A22 1.90230 0.00001 -0.00035 0.00002 -0.00035 1.90195 A23 1.91390 0.00000 -0.00186 0.00207 0.00026 1.91416 A24 1.79455 -0.00002 0.00072 -0.00121 -0.00041 1.79414 A25 1.96766 -0.00001 0.00036 -0.00224 -0.00180 1.96586 A26 1.92450 -0.00015 -0.00290 -0.00168 -0.00447 1.92003 A27 1.96362 0.00017 0.00568 0.00479 0.01007 1.97369 A28 1.82585 0.00006 -0.00097 0.00078 -0.00025 1.82561 A29 1.87680 -0.00003 0.00065 -0.00125 -0.00044 1.87637 A30 1.89910 -0.00006 -0.00337 -0.00066 -0.00395 1.89514 A31 1.77315 0.00003 0.00114 0.00114 0.00164 1.77479 A32 1.80437 -0.00006 -0.00245 0.00008 -0.00226 1.80211 A33 1.91344 0.00002 -0.00344 0.00002 -0.00330 1.91014 A34 2.09141 -0.00015 -0.00224 -0.00159 -0.00423 2.08718 D1 3.12728 -0.00002 -0.00137 -0.00272 -0.00411 3.12317 D2 -0.01291 0.00001 -0.00494 0.00308 -0.00188 -0.01479 D3 -0.00769 -0.00002 0.00065 -0.00391 -0.00327 -0.01096 D4 3.13531 0.00000 -0.00293 0.00189 -0.00104 3.13427 D5 0.00930 0.00001 0.00313 0.00069 0.00383 0.01313 D6 -3.13391 0.00002 0.00127 0.00267 0.00395 -3.12996 D7 -3.13892 0.00002 0.00111 0.00188 0.00299 -3.13593 D8 0.00105 0.00003 -0.00075 0.00386 0.00311 0.00417 D9 0.00255 -0.00003 0.00075 -0.00465 -0.00391 -0.00136 D10 3.10129 -0.00001 0.00424 -0.00617 -0.00197 3.09932 D11 -3.13763 0.00000 -0.00283 0.00115 -0.00168 -3.13931 D12 -0.03889 0.00001 0.00066 -0.00037 0.00026 -0.03863 D13 -0.01496 -0.00001 -0.00703 0.00129 -0.00577 -0.02072 D14 3.13775 -0.00007 0.00076 -0.00874 -0.00799 3.12975 D15 3.10115 -0.00002 -0.01804 0.00409 -0.01392 3.08723 D16 -0.02933 -0.00007 -0.01024 -0.00594 -0.01615 -0.04548 D17 0.01133 0.00003 0.00522 0.00246 0.00769 0.01902 D18 -3.08835 0.00002 0.00191 0.00403 0.00597 -3.08238 D19 -3.10494 0.00003 0.01618 -0.00025 0.01595 -3.08899 D20 0.07857 0.00002 0.01288 0.00132 0.01422 0.09279 D21 0.27595 0.00003 0.01648 0.01117 0.02772 0.30367 D22 -1.75754 0.00005 0.01937 0.01269 0.03203 -1.72550 D23 2.40209 0.00011 0.02184 0.01143 0.03339 2.43547 D24 -2.89128 0.00003 0.00538 0.01394 0.01941 -2.87187 D25 1.35842 0.00005 0.00827 0.01546 0.02373 1.38214 D26 -0.76514 0.00011 0.01074 0.01421 0.02508 -0.74006 D27 0.00471 -0.00001 0.00290 -0.00288 0.00004 0.00475 D28 -3.13526 -0.00002 0.00476 -0.00486 -0.00009 -3.13535 D29 3.13522 0.00005 -0.00488 0.00713 0.00225 3.13747 D30 -0.00475 0.00003 -0.00302 0.00515 0.00213 -0.00263 D31 1.92298 -0.00008 -0.01829 -0.00723 -0.02547 1.89752 D32 -0.24657 -0.00005 -0.01699 -0.00693 -0.02393 -0.27050 D33 -2.23328 -0.00006 -0.01909 -0.00467 -0.02379 -2.25707 D34 -1.26096 -0.00006 -0.01488 -0.00877 -0.02363 -1.28460 D35 2.85267 -0.00003 -0.01358 -0.00848 -0.02209 2.83058 D36 0.86596 -0.00004 -0.01568 -0.00622 -0.02196 0.84400 D37 -1.07038 -0.00002 -0.00971 -0.00862 -0.01817 -1.08856 D38 1.08704 -0.00002 -0.00968 -0.00707 -0.01671 1.07032 D39 3.10869 -0.00002 -0.01051 -0.00678 -0.01721 3.09149 D40 0.50931 -0.00017 -0.02835 -0.02336 -0.05173 0.45758 D41 2.49310 -0.00016 -0.03247 -0.02292 -0.05546 2.43764 D42 2.68623 -0.00009 -0.02363 -0.02391 -0.04752 2.63871 D43 -1.61316 -0.00007 -0.02775 -0.02347 -0.05125 -1.66441 D44 -1.62864 -0.00006 -0.02607 -0.02395 -0.04994 -1.67857 D45 0.35516 -0.00004 -0.03019 -0.02351 -0.05367 0.30149 D46 0.38114 0.00015 0.02764 0.02153 0.04911 0.43026 D47 -1.51965 0.00020 0.03103 0.02092 0.05202 -1.46763 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.157549 0.001800 NO RMS Displacement 0.026563 0.001200 NO Predicted change in Energy=-3.835639D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.228096 0.326585 -0.133731 2 6 0 -2.157805 1.206511 0.040710 3 6 0 -0.629768 -0.679379 0.218174 4 6 0 -1.709502 -1.555873 0.020568 5 6 0 -3.000718 -1.053935 -0.151338 6 1 0 -4.236824 0.714619 -0.262783 7 1 0 -2.333934 2.281664 0.036978 8 1 0 -1.542070 -2.631170 0.009364 9 1 0 -3.834065 -1.739870 -0.298278 10 6 0 -0.859907 0.711040 0.215820 11 6 0 0.309206 1.644547 0.350652 12 1 0 0.718164 1.667560 1.379156 13 1 0 0.081860 2.681218 0.029825 14 6 0 0.731970 -1.210378 0.469731 15 1 0 0.834807 -2.272089 0.179998 16 1 0 0.951142 -1.194817 1.560194 17 16 0 2.048641 -0.266582 -0.407237 18 8 0 1.334229 1.246015 -0.567059 19 8 0 3.125702 -0.194808 0.581999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396504 0.000000 3 C 2.808399 2.433716 0.000000 4 C 2.423548 2.798598 1.404676 0.000000 5 C 1.399230 2.420124 2.428628 1.395971 0.000000 6 H 1.088466 2.157866 3.896845 3.409220 2.160593 7 H 2.156619 1.089491 3.421227 3.888043 3.406800 8 H 3.407561 3.886889 2.164574 1.088311 2.154333 9 H 2.159748 3.406747 3.414511 2.156221 1.089296 10 C 2.424522 1.400247 1.409339 2.428751 2.798752 11 C 3.805805 2.524695 2.509951 3.798266 4.299930 12 H 4.433961 3.205495 2.944983 4.257915 4.855824 13 H 4.065323 2.681600 3.440276 4.600218 4.846285 14 C 4.290517 3.791597 1.483095 2.506372 3.787237 15 H 4.833085 4.590837 2.164062 2.647997 4.037937 16 H 4.759209 4.211978 2.136813 3.095131 4.308873 17 S 5.317010 4.479380 2.781261 3.996114 5.116780 18 O 4.674176 3.544748 2.860247 4.178538 4.924871 19 O 6.415206 5.492917 3.804041 5.054394 6.229679 6 7 8 9 10 6 H 0.000000 7 H 2.483239 0.000000 8 H 4.304656 4.976319 0.000000 9 H 2.487567 4.305291 2.478367 0.000000 10 C 3.410665 2.161388 3.417358 3.888042 0.000000 11 C 4.680540 2.736877 4.671772 5.389071 1.502145 12 H 5.306219 3.390261 5.046193 5.928504 2.181419 13 H 4.754383 2.448623 5.555090 5.915077 2.191602 14 C 5.378764 4.667055 2.720633 4.660352 2.508065 15 H 5.902366 5.549599 2.409896 4.723386 3.431093 16 H 5.821012 5.019744 3.268683 5.162287 2.952886 17 S 6.363229 5.088993 4.319495 6.065367 3.131069 18 O 5.604604 3.859125 4.861884 5.974865 2.390257 19 O 7.466425 6.019766 5.296401 7.183346 4.103624 11 12 13 14 15 11 C 0.000000 12 H 1.107066 0.000000 13 H 1.108739 1.803629 0.000000 14 C 2.888513 3.018239 3.969972 0.000000 15 H 3.955430 4.119760 5.012458 1.105329 0.000000 16 H 3.152311 2.877543 4.256915 1.112380 1.754706 17 S 2.693036 2.949961 3.570542 1.842130 2.416671 18 O 1.432373 2.084463 1.996122 2.733407 3.631057 19 O 3.371854 3.146445 4.223908 2.602679 3.118477 16 17 18 19 16 H 0.000000 17 S 2.436578 0.000000 18 O 3.260310 1.680439 0.000000 19 O 2.585652 1.464172 2.570152 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.168265 0.449743 -0.097125 2 6 0 -2.063358 1.282074 0.094258 3 6 0 -0.604524 -0.664338 0.173360 4 6 0 -1.719077 -1.491977 -0.040879 5 6 0 -2.992987 -0.936432 -0.172248 6 1 0 -4.163549 0.879455 -0.194672 7 1 0 -2.199168 2.362287 0.135320 8 1 0 -1.592181 -2.571421 -0.096730 9 1 0 -3.853480 -1.584867 -0.332400 10 6 0 -0.782484 0.732614 0.228972 11 6 0 0.422591 1.616377 0.381280 12 1 0 0.847145 1.583580 1.403177 13 1 0 0.229521 2.672604 0.104853 14 6 0 0.739930 -1.254651 0.382039 15 1 0 0.798711 -2.307124 0.049479 16 1 0 0.975479 -1.290356 1.468608 17 16 0 2.078008 -0.325985 -0.478526 18 8 0 1.418431 1.217027 -0.567674 19 8 0 3.171374 -0.333134 0.495280 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255143 0.6888829 0.5675364 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 341.0977869341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_Exo_Product_Jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000463 0.000517 0.000740 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) = -0.789509940263E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-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 0.000033096 0.000050225 -0.000077590 2 6 -0.000099230 0.000023750 -0.000147557 3 6 -0.000027820 0.000445571 0.000293135 4 6 -0.000086996 -0.000115017 0.000035248 5 6 0.000013294 -0.000056748 -0.000023144 6 1 0.000004758 -0.000000124 0.000030131 7 1 -0.000021531 -0.000003393 0.000042306 8 1 -0.000016147 -0.000027098 0.000038763 9 1 0.000007640 0.000001921 0.000011800 10 6 0.000139710 -0.000371076 -0.000139139 11 6 0.000091184 0.000204841 0.000318095 12 1 -0.000040920 -0.000009683 0.000025578 13 1 0.000006840 0.000069440 -0.000020140 14 6 0.000116841 0.000089068 -0.000286043 15 1 0.000000453 -0.000041677 -0.000262982 16 1 -0.000018667 -0.000016522 0.000245193 17 16 -0.000373217 0.000103449 -0.000036727 18 8 -0.000130799 -0.000286457 -0.000329132 19 8 0.000401513 -0.000060473 0.000282201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445571 RMS 0.000163998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000483056 RMS 0.000087045 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= -4.55D-05 DEPred=-3.84D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 5.0454D-01 5.3072D-01 Trust test= 1.19D+00 RLast= 1.77D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00167 0.01365 0.01520 0.01666 0.02067 Eigenvalues --- 0.02100 0.02110 0.02114 0.02119 0.02129 Eigenvalues --- 0.02467 0.04140 0.06422 0.06693 0.07137 Eigenvalues --- 0.07730 0.10151 0.11173 0.11522 0.11866 Eigenvalues --- 0.14894 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.19476 0.22000 0.22281 0.22854 0.23115 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 0.36578 0.38991 0.40426 Eigenvalues --- 0.41665 0.44436 0.45407 0.45869 0.46144 Eigenvalues --- 0.90835 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.93872866D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35727 -0.58989 0.23262 Iteration 1 RMS(Cart)= 0.01021908 RMS(Int)= 0.00007425 Iteration 2 RMS(Cart)= 0.00008235 RMS(Int)= 0.00003254 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63901 -0.00002 0.00004 -0.00022 -0.00017 2.63883 R2 2.64416 0.00003 -0.00002 -0.00003 -0.00004 2.64412 R3 2.05690 -0.00001 -0.00001 -0.00005 -0.00006 2.05684 R4 2.05884 0.00000 0.00003 -0.00003 0.00000 2.05884 R5 2.64608 0.00012 0.00011 0.00025 0.00036 2.64644 R6 2.65445 0.00014 0.00002 0.00054 0.00056 2.65501 R7 2.66326 -0.00024 -0.00005 -0.00032 -0.00038 2.66289 R8 2.80264 0.00000 -0.00003 0.00064 0.00059 2.80324 R9 2.63800 -0.00004 -0.00001 -0.00013 -0.00013 2.63787 R10 2.05661 0.00002 0.00001 0.00007 0.00008 2.05669 R11 2.05847 -0.00001 0.00000 -0.00004 -0.00004 2.05843 R12 2.83864 0.00011 -0.00010 0.00026 0.00017 2.83881 R13 2.09205 0.00001 0.00023 -0.00011 0.00012 2.09217 R14 2.09521 0.00007 0.00003 0.00026 0.00029 2.09550 R15 2.70679 0.00016 -0.00007 0.00022 0.00017 2.70697 R16 2.08877 0.00011 -0.00010 0.00043 0.00033 2.08910 R17 2.10209 0.00024 0.00035 0.00067 0.00102 2.10311 R18 3.48112 -0.00016 -0.00035 -0.00057 -0.00095 3.48018 R19 3.17557 -0.00005 -0.00049 -0.00042 -0.00092 3.17466 R20 2.76688 0.00048 0.00021 0.00055 0.00077 2.76765 A1 2.09289 0.00001 -0.00016 0.00002 -0.00013 2.09276 A2 2.09491 -0.00001 0.00007 -0.00005 0.00002 2.09493 A3 2.09536 0.00000 0.00009 0.00003 0.00012 2.09548 A4 2.09148 -0.00002 -0.00011 -0.00018 -0.00028 2.09120 A5 2.09792 0.00001 0.00018 0.00017 0.00033 2.09826 A6 2.09377 0.00001 -0.00008 0.00003 -0.00005 2.09373 A7 2.08271 0.00006 -0.00023 -0.00010 -0.00032 2.08240 A8 2.10160 -0.00014 -0.00108 -0.00120 -0.00221 2.09939 A9 2.09838 0.00008 0.00126 0.00136 0.00254 2.10092 A10 2.09897 -0.00002 0.00028 0.00011 0.00037 2.09934 A11 2.09406 0.00002 -0.00011 0.00007 -0.00004 2.09402 A12 2.09012 0.00000 -0.00015 -0.00020 -0.00035 2.08978 A13 2.09846 -0.00003 -0.00007 -0.00010 -0.00018 2.09828 A14 2.09285 0.00002 0.00007 0.00006 0.00013 2.09298 A15 2.09188 0.00001 0.00000 0.00004 0.00004 2.09192 A16 2.09516 -0.00003 -0.00003 -0.00009 -0.00011 2.09505 A17 2.10916 0.00000 -0.00102 -0.00045 -0.00142 2.10774 A18 2.07815 0.00003 0.00106 0.00054 0.00155 2.07969 A19 1.96472 0.00003 0.00007 0.00011 0.00018 1.96490 A20 1.97740 0.00004 -0.00041 0.00029 -0.00009 1.97732 A21 1.90344 -0.00019 0.00031 -0.00119 -0.00093 1.90251 A22 1.90195 -0.00001 -0.00007 0.00018 0.00010 1.90205 A23 1.91416 0.00010 0.00035 0.00037 0.00073 1.91490 A24 1.79414 0.00004 -0.00025 0.00025 0.00002 1.79416 A25 1.96586 -0.00003 -0.00069 -0.00104 -0.00169 1.96417 A26 1.92003 -0.00003 -0.00119 -0.00020 -0.00136 1.91866 A27 1.97369 0.00001 0.00281 0.00144 0.00412 1.97781 A28 1.82561 0.00008 0.00005 0.00095 0.00098 1.82659 A29 1.87637 -0.00007 -0.00025 -0.00150 -0.00169 1.87468 A30 1.89514 0.00006 -0.00094 0.00033 -0.00059 1.89455 A31 1.77479 -0.00003 0.00043 0.00045 0.00069 1.77547 A32 1.80211 0.00007 -0.00047 0.00046 0.00003 1.80214 A33 1.91014 0.00013 -0.00070 0.00117 0.00050 1.91064 A34 2.08718 0.00007 -0.00120 -0.00037 -0.00169 2.08549 D1 3.12317 0.00004 -0.00128 0.00259 0.00131 3.12448 D2 -0.01479 0.00001 0.00002 -0.00106 -0.00105 -0.01584 D3 -0.01096 0.00001 -0.00126 0.00113 -0.00013 -0.01109 D4 3.13427 -0.00003 0.00004 -0.00253 -0.00249 3.13178 D5 0.01313 -0.00002 0.00093 -0.00062 0.00031 0.01344 D6 -3.12996 -0.00002 0.00124 -0.00147 -0.00023 -3.13019 D7 -3.13593 0.00001 0.00091 0.00084 0.00175 -3.13418 D8 0.00417 0.00002 0.00122 -0.00001 0.00121 0.00538 D9 -0.00136 0.00002 -0.00150 0.00203 0.00052 -0.00083 D10 3.09932 0.00001 -0.00129 0.00212 0.00082 3.10014 D11 -3.13931 -0.00001 -0.00021 -0.00163 -0.00183 -3.14115 D12 -0.03863 -0.00002 0.00000 -0.00153 -0.00154 -0.04017 D13 -0.02072 0.00003 -0.00108 -0.00037 -0.00146 -0.02219 D14 3.12975 0.00001 -0.00296 0.00278 -0.00019 3.12957 D15 3.08723 0.00010 -0.00246 0.00142 -0.00104 3.08619 D16 -0.04548 0.00009 -0.00434 0.00457 0.00023 -0.04525 D17 0.01902 -0.00004 0.00202 -0.00131 0.00072 0.01974 D18 -3.08238 -0.00003 0.00187 -0.00138 0.00050 -3.08188 D19 -3.08899 -0.00011 0.00344 -0.00305 0.00039 -3.08860 D20 0.09279 -0.00010 0.00329 -0.00312 0.00017 0.09296 D21 0.30367 0.00008 0.00761 0.00724 0.01487 0.31854 D22 -1.72550 0.00002 0.00875 0.00682 0.01556 -1.70995 D23 2.43547 -0.00004 0.00889 0.00554 0.01446 2.44994 D24 -2.87187 0.00015 0.00619 0.00902 0.01524 -2.85663 D25 1.38214 0.00009 0.00733 0.00860 0.01593 1.39807 D26 -0.74006 0.00004 0.00747 0.00733 0.01483 -0.72523 D27 0.00475 0.00000 -0.00039 0.00134 0.00095 0.00570 D28 -3.13535 0.00000 -0.00070 0.00218 0.00149 -3.13386 D29 3.13747 0.00002 0.00148 -0.00180 -0.00032 3.13716 D30 -0.00263 0.00001 0.00118 -0.00096 0.00022 -0.00240 D31 1.89752 0.00001 -0.00655 0.00048 -0.00606 1.89146 D32 -0.27050 -0.00003 -0.00618 -0.00008 -0.00626 -0.27676 D33 -2.25707 0.00002 -0.00584 0.00019 -0.00566 -2.26273 D34 -1.28460 0.00000 -0.00637 0.00056 -0.00580 -1.29040 D35 2.83058 -0.00004 -0.00600 0.00000 -0.00601 2.82457 D36 0.84400 0.00001 -0.00566 0.00027 -0.00541 0.83860 D37 -1.08856 -0.00005 -0.00514 -0.00353 -0.00863 -1.09719 D38 1.07032 -0.00007 -0.00462 -0.00393 -0.00855 1.06178 D39 3.09149 -0.00002 -0.00468 -0.00345 -0.00811 3.08338 D40 0.45758 -0.00007 -0.01454 -0.00860 -0.02314 0.43444 D41 2.43764 0.00008 -0.01530 -0.00703 -0.02235 2.41530 D42 2.63871 -0.00016 -0.01369 -0.01006 -0.02375 2.61496 D43 -1.66441 0.00000 -0.01445 -0.00849 -0.02296 -1.68737 D44 -1.67857 -0.00007 -0.01421 -0.00955 -0.02373 -1.70231 D45 0.30149 0.00008 -0.01497 -0.00798 -0.02294 0.27855 D46 0.43026 0.00011 0.01370 0.00735 0.02103 0.45129 D47 -1.46763 0.00000 0.01427 0.00624 0.02053 -1.44710 Item Value Threshold Converged? Maximum Force 0.000483 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.058443 0.001800 NO RMS Displacement 0.010215 0.001200 NO Predicted change in Energy=-6.945996D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.228058 0.327087 -0.129231 2 6 0 -2.156799 1.206525 0.040936 3 6 0 -0.628595 -0.679423 0.215114 4 6 0 -1.709514 -1.555540 0.020244 5 6 0 -3.001180 -1.053488 -0.147317 6 1 0 -4.237252 0.715462 -0.253230 7 1 0 -2.332937 2.281683 0.038772 8 1 0 -1.542675 -2.630972 0.008970 9 1 0 -3.835210 -1.739309 -0.290703 10 6 0 -0.858308 0.710865 0.212591 11 6 0 0.310065 1.645985 0.343623 12 1 0 0.718204 1.674820 1.372371 13 1 0 0.082199 2.680861 0.016893 14 6 0 0.732604 -1.214303 0.463200 15 1 0 0.834299 -2.272081 0.158399 16 1 0 0.947112 -1.214071 1.555250 17 16 0 2.056785 -0.264014 -0.394178 18 8 0 1.335323 1.242692 -0.571886 19 8 0 3.116969 -0.181922 0.612925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396411 0.000000 3 C 2.808709 2.433627 0.000000 4 C 2.423345 2.798123 1.404970 0.000000 5 C 1.399209 2.419933 2.429083 1.395900 0.000000 6 H 1.088432 2.157768 3.897109 3.409061 2.160619 7 H 2.156366 1.089493 3.421115 3.887580 3.406544 8 H 3.407305 3.886458 2.164852 1.088355 2.154094 9 H 2.159792 3.406609 3.414908 2.156165 1.089274 10 C 2.424839 1.400436 1.409140 2.428609 2.798996 11 C 3.805443 2.523918 2.510999 3.799083 4.300293 12 H 4.432175 3.202758 2.948825 4.261137 4.856638 13 H 4.064407 2.680925 3.440352 4.599710 4.845570 14 C 4.291118 3.793067 1.483410 2.505312 3.786784 15 H 4.831268 4.589244 2.163292 2.646412 4.036004 16 H 4.758643 4.217427 2.136507 3.087151 4.302735 17 S 5.324393 4.483982 2.784792 4.003098 5.125156 18 O 4.675331 3.545670 2.858472 4.177529 4.925237 19 O 6.408529 5.483391 3.799343 5.053022 6.226503 6 7 8 9 10 6 H 0.000000 7 H 2.482888 0.000000 8 H 4.304430 4.975900 0.000000 9 H 2.487759 4.305085 2.478020 0.000000 10 C 3.410906 2.161530 3.417265 3.888265 0.000000 11 C 4.679765 2.735417 4.673008 5.389424 1.502236 12 H 5.302782 3.384705 5.050771 5.929222 2.181671 13 H 4.753254 2.448000 5.554804 5.914272 2.191742 14 C 5.379287 4.669003 2.718487 4.659284 2.509995 15 H 5.900464 5.548194 2.408555 4.721213 3.430134 16 H 5.819908 5.027794 3.255400 5.153059 2.961022 17 S 6.371353 5.092904 4.326792 6.074768 3.133101 18 O 5.606524 3.861157 4.860611 5.975434 2.389615 19 O 7.459228 6.008367 5.298574 7.181559 4.093917 11 12 13 14 15 11 C 0.000000 12 H 1.107128 0.000000 13 H 1.108893 1.803868 0.000000 14 C 2.893801 3.028833 3.974231 0.000000 15 H 3.957319 4.131009 5.011717 1.105505 0.000000 16 H 3.170771 2.903710 4.276109 1.112918 1.755934 17 S 2.691370 2.944752 3.569349 1.841630 2.414984 18 O 1.432465 2.085115 1.996324 2.733404 3.624634 19 O 3.360428 3.127030 4.214333 2.602580 3.128249 16 17 18 19 16 H 0.000000 17 S 2.436032 0.000000 18 O 3.272781 1.679955 0.000000 19 O 2.581005 1.464577 2.570518 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.168991 0.452867 -0.088392 2 6 0 -2.061853 1.283232 0.097901 3 6 0 -0.604925 -0.664891 0.166615 4 6 0 -1.722001 -1.490546 -0.044042 5 6 0 -2.995945 -0.933365 -0.167136 6 1 0 -4.164372 0.884033 -0.177814 7 1 0 -2.196342 2.363452 0.142982 8 1 0 -1.597040 -2.570129 -0.102388 9 1 0 -3.858135 -1.580526 -0.323112 10 6 0 -0.780775 0.732005 0.225221 11 6 0 0.424883 1.615910 0.372911 12 1 0 0.851063 1.586433 1.394299 13 1 0 0.231701 2.671375 0.093056 14 6 0 0.738574 -1.260833 0.367531 15 1 0 0.794198 -2.308109 0.017874 16 1 0 0.971254 -1.314163 1.454547 17 16 0 2.083876 -0.326567 -0.474436 18 8 0 1.418266 1.212487 -0.577033 19 8 0 3.163216 -0.326683 0.515519 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4259739 0.6886177 0.5673985 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 341.0993796617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_Exo_Product_Jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 0.000169 0.000284 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) = -0.789614165211E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-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 0.000032390 0.000100181 -0.000018531 2 6 -0.000119344 0.000002418 0.000023467 3 6 0.000038707 0.000328940 0.000113031 4 6 -0.000078366 -0.000069705 0.000140526 5 6 0.000069647 -0.000106327 -0.000024407 6 1 -0.000002763 0.000001178 -0.000039675 7 1 0.000008198 0.000003196 -0.000028842 8 1 0.000003743 -0.000001516 0.000018587 9 1 0.000002960 0.000002923 -0.000012949 10 6 0.000106260 -0.000268567 -0.000122913 11 6 0.000004531 0.000153635 0.000225564 12 1 -0.000029106 -0.000020355 -0.000025628 13 1 0.000008524 -0.000006691 0.000019615 14 6 0.000040022 0.000076891 -0.000025371 15 1 -0.000000183 -0.000035661 -0.000181843 16 1 -0.000053011 -0.000017705 0.000046410 17 16 -0.000226254 0.000125756 -0.000086471 18 8 -0.000017056 -0.000217861 -0.000178731 19 8 0.000211101 -0.000050730 0.000158162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328940 RMS 0.000106689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000258727 RMS 0.000057851 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= -1.04D-05 DEPred=-6.95D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 7.72D-02 DXNew= 8.4853D-01 2.3156D-01 Trust test= 1.50D+00 RLast= 7.72D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00122 0.01326 0.01439 0.01678 0.02050 Eigenvalues --- 0.02099 0.02111 0.02115 0.02119 0.02201 Eigenvalues --- 0.02601 0.04142 0.06428 0.06595 0.06998 Eigenvalues --- 0.07506 0.10179 0.11190 0.11510 0.11837 Eigenvalues --- 0.14837 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 --- 0.33025 0.33095 0.33464 0.34878 0.34892 Eigenvalues --- 0.34987 0.35011 0.36576 0.38763 0.40386 Eigenvalues --- 0.41697 0.44166 0.45325 0.45857 0.46186 Eigenvalues --- 0.89766 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.03017661D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77516 -0.66453 -0.57903 0.46841 Iteration 1 RMS(Cart)= 0.00768982 RMS(Int)= 0.00004001 Iteration 2 RMS(Cart)= 0.00004907 RMS(Int)= 0.00000731 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63883 -0.00003 -0.00005 -0.00023 -0.00028 2.63856 R2 2.64412 0.00008 0.00003 0.00021 0.00023 2.64435 R3 2.05684 0.00001 -0.00003 0.00002 -0.00001 2.05683 R4 2.05884 0.00000 0.00002 -0.00002 0.00000 2.05884 R5 2.64644 0.00009 0.00035 0.00007 0.00042 2.64686 R6 2.65501 0.00005 0.00037 0.00011 0.00048 2.65549 R7 2.66289 -0.00021 -0.00042 -0.00036 -0.00078 2.66211 R8 2.80324 -0.00007 0.00025 0.00004 0.00028 2.80352 R9 2.63787 -0.00007 -0.00010 -0.00020 -0.00030 2.63757 R10 2.05669 0.00000 0.00008 -0.00004 0.00003 2.05673 R11 2.05843 0.00000 -0.00003 -0.00001 -0.00003 2.05839 R12 2.83881 0.00003 0.00017 -0.00010 0.00008 2.83889 R13 2.09217 -0.00004 0.00017 -0.00035 -0.00018 2.09199 R14 2.09550 -0.00001 0.00024 -0.00019 0.00004 2.09555 R15 2.70697 0.00012 0.00020 0.00016 0.00037 2.70733 R16 2.08910 0.00008 0.00027 0.00027 0.00054 2.08965 R17 2.10311 0.00004 0.00097 -0.00047 0.00050 2.10361 R18 3.48018 -0.00007 -0.00081 0.00005 -0.00076 3.47942 R19 3.17466 -0.00009 -0.00068 -0.00038 -0.00106 3.17360 R20 2.76765 0.00026 0.00069 0.00007 0.00076 2.76841 A1 2.09276 -0.00001 -0.00008 -0.00004 -0.00011 2.09264 A2 2.09493 0.00001 0.00001 0.00005 0.00006 2.09500 A3 2.09548 0.00000 0.00008 -0.00002 0.00005 2.09553 A4 2.09120 0.00001 -0.00022 0.00014 -0.00008 2.09112 A5 2.09826 -0.00001 0.00021 -0.00002 0.00020 2.09846 A6 2.09373 0.00000 0.00000 -0.00012 -0.00012 2.09361 A7 2.08240 0.00005 -0.00010 -0.00002 -0.00011 2.08229 A8 2.09939 -0.00014 -0.00174 -0.00058 -0.00232 2.09707 A9 2.10092 0.00009 0.00189 0.00056 0.00246 2.10338 A10 2.09934 -0.00001 0.00024 0.00002 0.00026 2.09960 A11 2.09402 0.00000 -0.00001 -0.00010 -0.00011 2.09391 A12 2.08978 0.00001 -0.00022 0.00008 -0.00013 2.08964 A13 2.09828 -0.00002 -0.00015 0.00000 -0.00015 2.09813 A14 2.09298 0.00001 0.00013 -0.00006 0.00007 2.09306 A15 2.09192 0.00001 0.00003 0.00005 0.00008 2.09200 A16 2.09505 -0.00001 -0.00013 0.00012 -0.00002 2.09503 A17 2.10774 0.00001 -0.00091 -0.00001 -0.00093 2.10681 A18 2.07969 -0.00001 0.00101 -0.00008 0.00096 2.08065 A19 1.96490 0.00001 0.00024 -0.00018 0.00006 1.96496 A20 1.97732 0.00002 -0.00003 0.00025 0.00021 1.97752 A21 1.90251 -0.00011 -0.00123 -0.00014 -0.00134 1.90117 A22 1.90205 -0.00001 0.00014 0.00006 0.00019 1.90225 A23 1.91490 0.00006 0.00112 -0.00053 0.00058 1.91548 A24 1.79416 0.00002 -0.00023 0.00058 0.00034 1.79449 A25 1.96417 -0.00003 -0.00161 -0.00035 -0.00195 1.96223 A26 1.91866 -0.00002 -0.00074 -0.00021 -0.00095 1.91771 A27 1.97781 -0.00001 0.00272 0.00050 0.00321 1.98102 A28 1.82659 0.00005 0.00100 0.00037 0.00137 1.82796 A29 1.87468 -0.00005 -0.00154 -0.00059 -0.00212 1.87256 A30 1.89455 0.00006 0.00005 0.00030 0.00035 1.89490 A31 1.77547 -0.00004 0.00039 0.00012 0.00053 1.77600 A32 1.80214 0.00001 0.00046 -0.00056 -0.00011 1.80202 A33 1.91064 0.00009 0.00099 0.00006 0.00105 1.91169 A34 2.08549 0.00005 -0.00115 -0.00023 -0.00135 2.08414 D1 3.12448 0.00000 0.00094 -0.00041 0.00054 3.12502 D2 -0.01584 0.00004 0.00036 0.00134 0.00171 -0.01413 D3 -0.01109 0.00000 -0.00065 0.00096 0.00032 -0.01077 D4 3.13178 0.00004 -0.00123 0.00271 0.00149 3.13326 D5 0.01344 -0.00002 -0.00021 -0.00094 -0.00115 0.01229 D6 -3.13019 -0.00001 -0.00010 -0.00046 -0.00056 -3.13075 D7 -3.13418 -0.00002 0.00138 -0.00231 -0.00093 -3.13511 D8 0.00538 -0.00001 0.00149 -0.00183 -0.00034 0.00504 D9 -0.00083 -0.00001 -0.00023 0.00029 0.00005 -0.00078 D10 3.10014 -0.00001 -0.00077 0.00109 0.00032 3.10046 D11 -3.14115 0.00003 -0.00081 0.00203 0.00122 -3.13993 D12 -0.04017 0.00003 -0.00135 0.00284 0.00149 -0.03868 D13 -0.02219 0.00006 0.00020 0.00270 0.00291 -0.01928 D14 3.12957 0.00001 -0.00124 0.00256 0.00132 3.13089 D15 3.08619 0.00011 0.00271 0.00152 0.00422 3.09041 D16 -0.04525 0.00005 0.00126 0.00138 0.00263 -0.04262 D17 0.01974 -0.00005 -0.00005 -0.00230 -0.00235 0.01740 D18 -3.08188 -0.00004 0.00051 -0.00309 -0.00257 -3.08445 D19 -3.08860 -0.00008 -0.00247 -0.00109 -0.00357 -3.09217 D20 0.09296 -0.00008 -0.00190 -0.00188 -0.00379 0.08917 D21 0.31854 0.00006 0.00997 0.00464 0.01461 0.33314 D22 -1.70995 0.00002 0.01017 0.00453 0.01470 -1.69525 D23 2.44994 -0.00003 0.00878 0.00396 0.01273 2.46266 D24 -2.85663 0.00010 0.01245 0.00343 0.01588 -2.84075 D25 1.39807 0.00007 0.01265 0.00332 0.01597 1.41405 D26 -0.72523 0.00001 0.01126 0.00275 0.01400 -0.71123 D27 0.00570 -0.00003 -0.00007 -0.00110 -0.00118 0.00452 D28 -3.13386 -0.00005 -0.00019 -0.00158 -0.00177 -3.13563 D29 3.13716 0.00002 0.00137 -0.00096 0.00041 3.13756 D30 -0.00240 0.00001 0.00126 -0.00144 -0.00018 -0.00258 D31 1.89146 0.00002 -0.00239 0.00090 -0.00149 1.88997 D32 -0.27676 0.00000 -0.00274 0.00077 -0.00197 -0.27873 D33 -2.26273 0.00003 -0.00167 0.00001 -0.00166 -2.26439 D34 -1.29040 0.00002 -0.00294 0.00170 -0.00125 -1.29165 D35 2.82457 0.00000 -0.00330 0.00157 -0.00172 2.82285 D36 0.83860 0.00002 -0.00223 0.00081 -0.00141 0.83718 D37 -1.09719 -0.00002 -0.00598 -0.00099 -0.00698 -1.10417 D38 1.06178 -0.00004 -0.00576 -0.00165 -0.00741 1.05437 D39 3.08338 -0.00001 -0.00524 -0.00152 -0.00677 3.07661 D40 0.43444 -0.00002 -0.01571 -0.00250 -0.01820 0.41624 D41 2.41530 0.00006 -0.01436 -0.00257 -0.01693 2.39837 D42 2.61496 -0.00010 -0.01704 -0.00305 -0.02010 2.59486 D43 -1.68737 -0.00001 -0.01569 -0.00313 -0.01882 -1.70619 D44 -1.70231 -0.00003 -0.01661 -0.00277 -0.01939 -1.72170 D45 0.27855 0.00006 -0.01526 -0.00285 -0.01811 0.26043 D46 0.45129 0.00003 0.01399 0.00169 0.01568 0.46697 D47 -1.44710 0.00000 0.01297 0.00224 0.01521 -1.43189 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.039699 0.001800 NO RMS Displacement 0.007687 0.001200 NO Predicted change in Energy=-4.001422D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.227712 0.327527 -0.127900 2 6 0 -2.156128 1.206698 0.040391 3 6 0 -0.627828 -0.678929 0.214728 4 6 0 -1.709784 -1.555189 0.024475 5 6 0 -3.001362 -1.053294 -0.142918 6 1 0 -4.236746 0.716073 -0.252623 7 1 0 -2.331875 2.281914 0.036343 8 1 0 -1.543297 -2.630714 0.015224 9 1 0 -3.835665 -1.739167 -0.284319 10 6 0 -0.857311 0.710978 0.211227 11 6 0 0.310409 1.647218 0.340522 12 1 0 0.718512 1.678341 1.369118 13 1 0 0.082148 2.681280 0.011421 14 6 0 0.733265 -1.217087 0.457138 15 1 0 0.833381 -2.270898 0.137391 16 1 0 0.945548 -1.231367 1.549797 17 16 0 2.061857 -0.260878 -0.385852 18 8 0 1.335105 1.241292 -0.574756 19 8 0 3.110517 -0.172942 0.633336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396264 0.000000 3 C 2.808869 2.433451 0.000000 4 C 2.423209 2.797766 1.405225 0.000000 5 C 1.399331 2.419831 2.429347 1.395741 0.000000 6 H 1.088427 2.157670 3.897274 3.408952 2.160757 7 H 2.156184 1.089493 3.420847 3.887223 3.406459 8 H 3.407188 3.886119 2.165029 1.088373 2.153884 9 H 2.159930 3.406523 3.415168 2.156054 1.089255 10 C 2.425044 1.400660 1.408728 2.428394 2.799112 11 C 3.805168 2.523478 2.511389 3.799537 4.300501 12 H 4.431528 3.201799 2.949910 4.261502 4.856495 13 H 4.063833 2.680506 3.440408 4.599877 4.845503 14 C 4.291554 3.794338 1.483560 2.503997 3.786071 15 H 4.828526 4.586964 2.162284 2.644367 4.033160 16 H 4.760348 4.224081 2.136143 3.079327 4.298266 17 S 5.328443 4.486297 2.787448 4.008602 5.130607 18 O 4.674820 3.545181 2.857208 4.177408 4.925094 19 O 6.403366 5.476545 3.795587 5.051398 6.223557 6 7 8 9 10 6 H 0.000000 7 H 2.482719 0.000000 8 H 4.304346 4.975562 0.000000 9 H 2.487986 4.305032 2.477808 0.000000 10 C 3.411123 2.161658 3.417001 3.888362 0.000000 11 C 4.679260 2.734416 4.673622 5.389616 1.502276 12 H 5.301942 3.383113 5.051411 5.929059 2.181679 13 H 4.752326 2.446962 5.555120 5.914141 2.191939 14 C 5.379766 4.670671 2.715946 4.658051 2.511541 15 H 5.897482 5.545913 2.406863 4.718110 3.428625 16 H 5.822148 5.037379 3.241517 5.146051 2.968968 17 S 6.375311 5.094009 4.332911 6.080824 3.134095 18 O 5.605814 3.860451 4.860628 5.975312 2.388659 19 O 7.453694 6.000196 5.299121 7.179456 4.086949 11 12 13 14 15 11 C 0.000000 12 H 1.107035 0.000000 13 H 1.108916 1.803937 0.000000 14 C 2.897698 3.035692 3.977422 0.000000 15 H 3.958079 4.138457 5.010417 1.105793 0.000000 16 H 3.186220 2.924139 4.291953 1.113181 1.757298 17 S 2.689985 2.940249 3.568384 1.841230 2.413114 18 O 1.432659 2.085628 1.996765 2.733248 3.618613 19 O 3.352511 3.112926 4.207657 2.602425 3.135718 16 17 18 19 16 H 0.000000 17 S 2.436131 0.000000 18 O 3.283218 1.679395 0.000000 19 O 2.578227 1.464979 2.571310 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.168911 0.455361 -0.084707 2 6 0 -2.060464 1.284141 0.099746 3 6 0 -0.605164 -0.665161 0.163049 4 6 0 -1.724257 -1.489679 -0.043011 5 6 0 -2.997755 -0.931244 -0.163195 6 1 0 -4.163852 0.887821 -0.172706 7 1 0 -2.193518 2.364526 0.145129 8 1 0 -1.600707 -2.569434 -0.101508 9 1 0 -3.861001 -1.577431 -0.317226 10 6 0 -0.779426 0.731440 0.223490 11 6 0 0.426621 1.615159 0.369524 12 1 0 0.854199 1.585675 1.390227 13 1 0 0.233585 2.670629 0.089496 14 6 0 0.737704 -1.265756 0.355240 15 1 0 0.790183 -2.307760 -0.011165 16 1 0 0.969010 -1.335753 1.441873 17 16 0 2.087653 -0.326074 -0.472263 18 8 0 1.417685 1.209955 -0.582376 19 8 0 3.157260 -0.323287 0.528785 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4257653 0.6885826 0.5673910 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 341.1081395285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_Exo_Product_Jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000231 0.000106 0.000218 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789668881251E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024380 0.000080997 0.000030155 2 6 -0.000094428 -0.000008596 -0.000045902 3 6 0.000050120 0.000111500 0.000030311 4 6 -0.000098177 -0.000043780 -0.000001463 5 6 0.000059893 -0.000076537 -0.000011646 6 1 -0.000005963 -0.000009078 -0.000027778 7 1 0.000014250 0.000005677 0.000003986 8 1 0.000005764 0.000003567 0.000034795 9 1 -0.000011130 0.000008235 0.000009726 10 6 0.000022052 -0.000049165 -0.000025948 11 6 -0.000046137 0.000066157 0.000046132 12 1 0.000004526 -0.000009213 -0.000005056 13 1 0.000016161 -0.000045924 0.000029705 14 6 0.000009145 -0.000023343 0.000117628 15 1 0.000009710 -0.000017668 -0.000043886 16 1 -0.000018965 -0.000011414 -0.000079150 17 16 -0.000016480 0.000093545 -0.000024169 18 8 0.000072984 -0.000060922 -0.000030462 19 8 0.000002296 -0.000014039 -0.000006976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117628 RMS 0.000045464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081161 RMS 0.000022634 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= -5.47D-06 DEPred=-4.00D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 6.44D-02 DXNew= 8.4853D-01 1.9333D-01 Trust test= 1.37D+00 RLast= 6.44D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00127 0.01018 0.01396 0.01662 0.02004 Eigenvalues --- 0.02104 0.02111 0.02116 0.02120 0.02211 Eigenvalues --- 0.02515 0.04110 0.06426 0.06494 0.06907 Eigenvalues --- 0.07424 0.10206 0.11210 0.11493 0.11811 Eigenvalues --- 0.14788 0.16000 0.16001 0.16002 0.16030 Eigenvalues --- 0.19197 0.21999 0.22215 0.22742 0.23125 Eigenvalues --- 0.23785 0.24542 0.31278 0.32626 0.32896 Eigenvalues --- 0.32980 0.33110 0.33570 0.34878 0.34892 Eigenvalues --- 0.34986 0.35013 0.36620 0.38417 0.40338 Eigenvalues --- 0.41690 0.43961 0.45298 0.45833 0.46168 Eigenvalues --- 0.89668 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.78203311D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52447 -0.66910 -0.03257 0.39605 -0.21885 Iteration 1 RMS(Cart)= 0.00227881 RMS(Int)= 0.00001523 Iteration 2 RMS(Cart)= 0.00000275 RMS(Int)= 0.00001511 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63856 -0.00003 -0.00016 0.00001 -0.00016 2.63840 R2 2.64435 0.00006 0.00012 0.00010 0.00022 2.64457 R3 2.05683 0.00001 0.00001 0.00002 0.00002 2.05685 R4 2.05884 0.00000 -0.00002 0.00003 0.00001 2.05885 R5 2.64686 0.00006 0.00011 0.00014 0.00024 2.64711 R6 2.65549 0.00007 0.00018 0.00013 0.00031 2.65580 R7 2.66211 -0.00003 -0.00030 0.00009 -0.00021 2.66190 R8 2.80352 0.00002 0.00013 0.00004 0.00017 2.80369 R9 2.63757 -0.00004 -0.00013 -0.00004 -0.00018 2.63739 R10 2.05673 0.00000 0.00000 -0.00001 -0.00001 2.05672 R11 2.05839 0.00000 -0.00001 0.00002 0.00000 2.05840 R12 2.83889 0.00002 0.00005 0.00004 0.00008 2.83897 R13 2.09199 0.00000 -0.00023 0.00016 -0.00007 2.09192 R14 2.09555 -0.00005 -0.00003 -0.00022 -0.00025 2.09530 R15 2.70733 0.00006 0.00018 0.00005 0.00022 2.70755 R16 2.08965 0.00003 0.00028 -0.00004 0.00023 2.08988 R17 2.10361 -0.00008 -0.00008 -0.00027 -0.00034 2.10326 R18 3.47942 0.00003 -0.00010 0.00032 0.00024 3.47965 R19 3.17360 -0.00006 -0.00023 -0.00014 -0.00037 3.17323 R20 2.76841 0.00000 0.00017 -0.00009 0.00009 2.76849 A1 2.09264 0.00000 0.00002 0.00000 0.00002 2.09266 A2 2.09500 0.00001 0.00000 0.00011 0.00012 2.09511 A3 2.09553 -0.00001 -0.00002 -0.00011 -0.00013 2.09540 A4 2.09112 0.00002 0.00004 0.00012 0.00016 2.09128 A5 2.09846 -0.00001 -0.00001 -0.00001 -0.00002 2.09844 A6 2.09361 -0.00001 -0.00003 -0.00011 -0.00015 2.09346 A7 2.08229 0.00000 0.00004 -0.00005 -0.00001 2.08227 A8 2.09707 -0.00003 -0.00044 -0.00002 -0.00048 2.09659 A9 2.10338 0.00003 0.00042 0.00007 0.00052 2.10390 A10 2.09960 0.00000 -0.00002 0.00002 0.00001 2.09960 A11 2.09391 -0.00001 -0.00001 -0.00010 -0.00011 2.09380 A12 2.08964 0.00001 0.00003 0.00008 0.00011 2.08975 A13 2.09813 0.00000 -0.00002 0.00003 0.00001 2.09814 A14 2.09306 -0.00001 -0.00002 -0.00012 -0.00013 2.09292 A15 2.09200 0.00001 0.00004 0.00009 0.00013 2.09212 A16 2.09503 0.00000 0.00003 0.00002 0.00004 2.09507 A17 2.10681 0.00002 0.00009 0.00000 0.00007 2.10688 A18 2.08065 -0.00002 -0.00011 -0.00001 -0.00010 2.08055 A19 1.96496 0.00000 -0.00005 -0.00002 -0.00007 1.96489 A20 1.97752 0.00001 0.00028 -0.00001 0.00026 1.97778 A21 1.90117 0.00000 -0.00056 0.00024 -0.00030 1.90086 A22 1.90225 0.00000 0.00010 -0.00008 0.00002 1.90227 A23 1.91548 0.00001 -0.00009 0.00008 -0.00002 1.91546 A24 1.79449 -0.00001 0.00034 -0.00021 0.00012 1.79462 A25 1.96223 0.00000 -0.00041 0.00001 -0.00042 1.96180 A26 1.91771 0.00001 0.00011 0.00009 0.00018 1.91789 A27 1.98102 -0.00002 0.00005 0.00014 0.00025 1.98127 A28 1.82796 0.00001 0.00049 -0.00012 0.00038 1.82833 A29 1.87256 0.00000 -0.00071 0.00006 -0.00068 1.87188 A30 1.89490 0.00001 0.00053 -0.00020 0.00032 1.89521 A31 1.77600 0.00001 0.00004 0.00022 0.00035 1.77635 A32 1.80202 -0.00001 0.00002 -0.00006 -0.00006 1.80197 A33 1.91169 0.00001 0.00061 -0.00019 0.00041 1.91210 A34 2.08414 0.00001 -0.00001 -0.00015 -0.00010 2.08404 D1 3.12502 0.00001 0.00064 0.00045 0.00109 3.12611 D2 -0.01413 0.00001 0.00073 0.00005 0.00078 -0.01335 D3 -0.01077 0.00001 0.00085 0.00025 0.00110 -0.00967 D4 3.13326 0.00001 0.00094 -0.00015 0.00079 3.13405 D5 0.01229 -0.00001 -0.00092 -0.00021 -0.00112 0.01117 D6 -3.13075 -0.00001 -0.00079 -0.00034 -0.00113 -3.13188 D7 -3.13511 -0.00001 -0.00112 -0.00001 -0.00113 -3.13624 D8 0.00504 -0.00001 -0.00100 -0.00014 -0.00114 0.00390 D9 -0.00078 0.00001 0.00074 0.00025 0.00099 0.00021 D10 3.10046 0.00001 0.00095 0.00060 0.00156 3.10203 D11 -3.13993 0.00001 0.00083 -0.00015 0.00068 -3.13925 D12 -0.03868 0.00001 0.00105 0.00020 0.00125 -0.03744 D13 -0.01928 0.00002 0.00184 0.00023 0.00207 -0.01721 D14 3.13089 0.00002 0.00224 -0.00004 0.00220 3.13309 D15 3.09041 0.00003 0.00247 0.00049 0.00296 3.09336 D16 -0.04262 0.00003 0.00287 0.00022 0.00309 -0.03953 D17 0.01740 -0.00002 -0.00202 -0.00039 -0.00241 0.01499 D18 -3.08445 -0.00003 -0.00223 -0.00073 -0.00297 -3.08742 D19 -3.09217 -0.00003 -0.00263 -0.00065 -0.00328 -3.09545 D20 0.08917 -0.00003 -0.00285 -0.00099 -0.00384 0.08533 D21 0.33314 0.00003 0.00276 0.00059 0.00334 0.33648 D22 -1.69525 0.00001 0.00232 0.00068 0.00301 -1.69223 D23 2.46266 0.00001 0.00153 0.00078 0.00230 2.46496 D24 -2.84075 0.00003 0.00339 0.00085 0.00423 -2.83652 D25 1.41405 0.00002 0.00295 0.00095 0.00390 1.41795 D26 -0.71123 0.00001 0.00216 0.00104 0.00319 -0.70804 D27 0.00452 0.00000 -0.00038 0.00007 -0.00031 0.00420 D28 -3.13563 0.00000 -0.00050 0.00020 -0.00031 -3.13594 D29 3.13756 -0.00001 -0.00078 0.00033 -0.00045 3.13712 D30 -0.00258 0.00000 -0.00090 0.00046 -0.00044 -0.00302 D31 1.88997 0.00001 0.00221 -0.00009 0.00211 1.89208 D32 -0.27873 0.00001 0.00189 0.00005 0.00194 -0.27679 D33 -2.26439 0.00001 0.00166 0.00016 0.00183 -2.26256 D34 -1.29165 0.00002 0.00242 0.00026 0.00268 -1.28897 D35 2.82285 0.00001 0.00210 0.00040 0.00251 2.82535 D36 0.83718 0.00002 0.00188 0.00051 0.00240 0.83958 D37 -1.10417 0.00000 -0.00046 0.00021 -0.00027 -1.10444 D38 1.05437 0.00000 -0.00096 0.00039 -0.00057 1.05380 D39 3.07661 0.00000 -0.00071 0.00022 -0.00049 3.07611 D40 0.41624 0.00000 -0.00075 -0.00038 -0.00113 0.41511 D41 2.39837 0.00002 -0.00007 -0.00052 -0.00058 2.39779 D42 2.59486 -0.00001 -0.00178 -0.00023 -0.00201 2.59285 D43 -1.70619 0.00000 -0.00110 -0.00037 -0.00146 -1.70765 D44 -1.72170 0.00000 -0.00130 -0.00044 -0.00175 -1.72346 D45 0.26043 0.00001 -0.00063 -0.00058 -0.00121 0.25922 D46 0.46697 -0.00002 0.00010 -0.00023 -0.00012 0.46685 D47 -1.43189 -0.00001 -0.00014 -0.00020 -0.00035 -1.43224 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.010462 0.001800 NO RMS Displacement 0.002279 0.001200 NO Predicted change in Energy=-5.283164D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.227572 0.327606 -0.129675 2 6 0 -2.156116 1.206851 0.038352 3 6 0 -0.627866 -0.678615 0.215507 4 6 0 -1.710139 -1.555171 0.027199 5 6 0 -3.001477 -1.053404 -0.141637 6 1 0 -4.236410 0.715985 -0.256593 7 1 0 -2.331619 2.282107 0.032970 8 1 0 -1.543821 -2.630737 0.020760 9 1 0 -3.835971 -1.739303 -0.281792 10 6 0 -0.857393 0.711170 0.211062 11 6 0 0.310170 1.647429 0.342125 12 1 0 0.718058 1.676812 1.370818 13 1 0 0.082110 2.681926 0.014701 14 6 0 0.733535 -1.217235 0.455706 15 1 0 0.833290 -2.270187 0.132610 16 1 0 0.946602 -1.234471 1.547984 17 16 0 2.061785 -0.259491 -0.386354 18 8 0 1.335049 1.242671 -0.573646 19 8 0 3.110818 -0.173086 0.632646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396181 0.000000 3 C 2.808933 2.433498 0.000000 4 C 2.423234 2.797817 1.405391 0.000000 5 C 1.399447 2.419873 2.429413 1.395646 0.000000 6 H 1.088439 2.157676 3.897355 3.408919 2.160790 7 H 2.156214 1.089498 3.420815 3.887283 3.406586 8 H 3.407264 3.886167 2.165105 1.088369 2.153860 9 H 2.159955 3.406498 3.415304 2.156047 1.089257 10 C 2.425072 1.400789 1.408619 2.428432 2.799145 11 C 3.805279 2.523679 2.511260 3.799667 4.300643 12 H 4.431686 3.202688 2.948609 4.259949 4.855568 13 H 4.064193 2.680683 3.440586 4.600576 4.846199 14 C 4.291804 3.794794 1.483651 2.503870 3.786024 15 H 4.827829 4.586418 2.162164 2.644124 4.032519 16 H 4.762180 4.226807 2.136216 3.077971 4.298247 17 S 5.328027 4.485669 2.787853 4.009641 5.130965 18 O 4.674609 3.544581 2.857821 4.178768 4.925855 19 O 6.403672 5.477044 3.795698 5.051569 6.223715 6 7 8 9 10 6 H 0.000000 7 H 2.482904 0.000000 8 H 4.304359 4.975622 0.000000 9 H 2.487856 4.305100 2.477931 0.000000 10 C 3.411228 2.161689 3.416979 3.888399 0.000000 11 C 4.679470 2.734491 4.673678 5.389778 1.502319 12 H 5.302680 3.384783 5.049132 5.927912 2.181638 13 H 4.752698 2.446687 5.555905 5.914942 2.192054 14 C 5.380062 4.671111 2.715423 4.657987 2.511902 15 H 5.896657 5.545265 2.406900 4.717580 3.428274 16 H 5.824465 5.040667 3.237928 5.145477 2.971074 17 S 6.374610 5.092893 4.334622 6.081472 3.133799 18 O 5.605272 3.859128 4.862561 5.976353 2.388528 19 O 7.454056 6.000643 5.299068 7.179631 4.087340 11 12 13 14 15 11 C 0.000000 12 H 1.106998 0.000000 13 H 1.108784 1.803812 0.000000 14 C 2.898006 3.035322 3.977725 0.000000 15 H 3.957938 4.138265 5.010150 1.105916 0.000000 16 H 3.188180 2.925609 4.293771 1.112999 1.757507 17 S 2.689830 2.939817 3.568178 1.841354 2.412762 18 O 1.432775 2.085689 1.996864 2.733591 3.618112 19 O 3.352955 3.113250 4.207853 2.602504 3.136080 16 17 18 19 16 H 0.000000 17 S 2.436367 0.000000 18 O 3.284576 1.679201 0.000000 19 O 2.578413 1.465024 2.571549 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.168709 0.455783 -0.086400 2 6 0 -2.060239 1.284359 0.098203 3 6 0 -0.605308 -0.665212 0.163503 4 6 0 -1.724844 -1.489791 -0.041028 5 6 0 -2.998023 -0.931132 -0.162456 6 1 0 -4.163414 0.888396 -0.176443 7 1 0 -2.192866 2.364837 0.142730 8 1 0 -1.601620 -2.569702 -0.097195 9 1 0 -3.861557 -1.577158 -0.315559 10 6 0 -0.779370 0.731317 0.223617 11 6 0 0.426717 1.614686 0.371859 12 1 0 0.853973 1.582929 1.392588 13 1 0 0.234142 2.670671 0.093987 14 6 0 0.737690 -1.266527 0.353235 15 1 0 0.789593 -2.307358 -0.016937 16 1 0 0.969602 -1.340021 1.439320 17 16 0 2.087581 -0.325228 -0.472800 18 8 0 1.417956 1.210900 -0.580636 19 8 0 3.157464 -0.324630 0.528024 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254794 0.6885694 0.5673294 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 341.1009095225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_Exo_Product_Jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000242 -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) = -0.789677492523E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025020 0.000040004 0.000013634 2 6 -0.000030701 -0.000024688 0.000001623 3 6 0.000026896 0.000017425 -0.000009926 4 6 -0.000039676 0.000011875 -0.000005036 5 6 0.000038881 -0.000026114 0.000002222 6 1 0.000000191 -0.000006906 -0.000008763 7 1 0.000009812 -0.000000262 -0.000005232 8 1 0.000007454 0.000003601 0.000002772 9 1 -0.000006318 0.000005078 0.000005438 10 6 0.000014740 -0.000015722 0.000006240 11 6 -0.000041815 -0.000009785 -0.000034611 12 1 0.000007352 -0.000005692 0.000009149 13 1 0.000001615 -0.000006177 0.000008394 14 6 -0.000044103 -0.000005912 0.000040679 15 1 0.000002126 0.000011181 0.000002454 16 1 0.000008217 -0.000004385 -0.000027559 17 16 0.000032120 0.000024154 0.000011007 18 8 0.000031373 -0.000007863 0.000019479 19 8 -0.000043184 0.000000188 -0.000031965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044103 RMS 0.000020495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053145 RMS 0.000010751 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= -8.61D-07 DEPred=-5.28D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.41D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00123 0.00723 0.01368 0.01645 0.01975 Eigenvalues --- 0.02100 0.02112 0.02115 0.02123 0.02220 Eigenvalues --- 0.02536 0.04107 0.06423 0.06568 0.07026 Eigenvalues --- 0.07527 0.10225 0.11210 0.11481 0.11817 Eigenvalues --- 0.14780 0.15937 0.16000 0.16001 0.16003 Eigenvalues --- 0.19345 0.22000 0.22255 0.22764 0.23051 Eigenvalues --- 0.23703 0.24583 0.31377 0.32519 0.32692 Eigenvalues --- 0.32967 0.33074 0.33633 0.34879 0.34892 Eigenvalues --- 0.34986 0.35013 0.36629 0.38089 0.40368 Eigenvalues --- 0.41699 0.43766 0.45225 0.45795 0.46237 Eigenvalues --- 0.90293 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.17962895D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23219 -0.25892 -0.03966 0.08525 -0.01887 Iteration 1 RMS(Cart)= 0.00051713 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63840 -0.00004 -0.00002 -0.00009 -0.00010 2.63830 R2 2.64457 0.00001 0.00004 0.00000 0.00004 2.64461 R3 2.05685 0.00000 0.00001 -0.00001 0.00000 2.05685 R4 2.05885 0.00000 0.00000 -0.00001 -0.00001 2.05885 R5 2.64711 -0.00001 0.00003 -0.00003 -0.00001 2.64710 R6 2.65580 0.00000 0.00003 -0.00001 0.00001 2.65582 R7 2.66190 -0.00003 0.00000 -0.00009 -0.00010 2.66181 R8 2.80369 -0.00002 0.00000 -0.00009 -0.00009 2.80360 R9 2.63739 -0.00003 -0.00003 -0.00007 -0.00009 2.63730 R10 2.05672 0.00000 -0.00001 0.00000 -0.00001 2.05671 R11 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R12 2.83897 -0.00002 0.00000 -0.00009 -0.00009 2.83888 R13 2.09192 0.00001 -0.00001 0.00005 0.00004 2.09196 R14 2.09530 -0.00001 -0.00008 0.00003 -0.00005 2.09525 R15 2.70755 0.00000 0.00002 -0.00001 0.00001 2.70756 R16 2.08988 -0.00001 0.00001 -0.00004 -0.00003 2.08985 R17 2.10326 -0.00003 -0.00014 0.00002 -0.00013 2.10314 R18 3.47965 0.00001 0.00012 0.00001 0.00012 3.47978 R19 3.17323 -0.00003 -0.00003 -0.00004 -0.00007 3.17316 R20 2.76849 -0.00005 -0.00004 -0.00004 -0.00008 2.76842 A1 2.09266 0.00000 0.00001 -0.00001 0.00000 2.09266 A2 2.09511 0.00001 0.00003 0.00004 0.00007 2.09518 A3 2.09540 -0.00001 -0.00003 -0.00003 -0.00006 2.09533 A4 2.09128 0.00001 0.00005 0.00003 0.00009 2.09137 A5 2.09844 0.00000 -0.00002 0.00001 -0.00001 2.09843 A6 2.09346 -0.00001 -0.00003 -0.00004 -0.00007 2.09339 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 2.09960 0.00000 -0.00001 0.00000 -0.00001 2.09959 A11 2.09380 -0.00001 -0.00003 -0.00004 -0.00007 2.09373 A12 2.08975 0.00001 0.00004 0.00004 0.00008 2.08983 A13 2.09814 0.00000 0.00001 -0.00001 0.00001 2.09815 A14 2.09292 -0.00001 -0.00004 -0.00004 -0.00007 2.09285 A15 2.09212 0.00001 0.00002 0.00004 0.00007 2.09219 A16 2.09507 0.00001 0.00002 0.00001 0.00003 2.09510 A17 2.10688 -0.00001 0.00007 -0.00005 0.00002 2.10690 A18 2.08055 0.00000 -0.00008 0.00004 -0.00004 2.08051 A19 1.96489 -0.00001 -0.00003 -0.00008 -0.00011 1.96478 A20 1.97778 0.00000 0.00003 0.00005 0.00008 1.97786 A21 1.90086 0.00001 0.00006 0.00004 0.00010 1.90096 A22 1.90227 0.00000 -0.00001 0.00000 -0.00001 1.90226 A23 1.91546 -0.00001 -0.00006 -0.00006 -0.00012 1.91534 A24 1.79462 0.00000 0.00001 0.00005 0.00007 1.79468 A25 1.96180 0.00000 0.00003 -0.00004 0.00000 1.96180 A26 1.91789 0.00001 0.00007 0.00015 0.00023 1.91812 A27 1.98127 0.00000 -0.00011 0.00001 -0.00010 1.98117 A28 1.82833 0.00000 -0.00002 0.00000 -0.00002 1.82831 A29 1.87188 0.00000 0.00000 -0.00008 -0.00007 1.87180 A30 1.89521 -0.00001 0.00003 -0.00005 -0.00003 1.89519 A31 1.77635 0.00000 0.00005 0.00002 0.00006 1.77641 A32 1.80197 -0.00001 -0.00005 -0.00004 -0.00009 1.80188 A33 1.91210 0.00000 -0.00003 -0.00003 -0.00006 1.91205 A34 2.08404 -0.00001 0.00004 0.00000 0.00004 2.08408 D1 3.12611 0.00000 0.00008 -0.00002 0.00005 3.12616 D2 -0.01335 0.00000 0.00017 -0.00006 0.00011 -0.01324 D3 -0.00967 0.00000 0.00019 -0.00004 0.00015 -0.00951 D4 3.13405 0.00000 0.00029 -0.00007 0.00022 3.13427 D5 0.01117 0.00000 -0.00018 -0.00010 -0.00028 0.01089 D6 -3.13188 0.00000 -0.00016 -0.00014 -0.00029 -3.13217 D7 -3.13624 -0.00001 -0.00030 -0.00009 -0.00038 -3.13662 D8 0.00390 -0.00001 -0.00028 -0.00012 -0.00039 0.00351 D9 0.00021 0.00000 0.00012 0.00013 0.00025 0.00046 D10 3.10203 0.00000 0.00026 0.00014 0.00040 3.10242 D11 -3.13925 0.00000 0.00022 0.00009 0.00031 -3.13894 D12 -0.03744 0.00001 0.00036 0.00010 0.00046 -0.03698 D13 -0.01721 0.00000 0.00039 -0.00012 0.00027 -0.01694 D14 3.13309 0.00000 0.00034 0.00002 0.00035 3.13344 D15 3.09336 0.00000 0.00038 -0.00010 0.00029 3.09365 D16 -0.03953 0.00000 0.00033 0.00004 0.00037 -0.03915 D17 0.01499 0.00000 -0.00040 -0.00004 -0.00043 0.01456 D18 -3.08742 0.00000 -0.00054 -0.00004 -0.00058 -3.08801 D19 -3.09545 0.00000 -0.00039 -0.00006 -0.00045 -3.09590 D20 0.08533 0.00000 -0.00053 -0.00007 -0.00060 0.08472 D21 0.33648 0.00001 -0.00008 0.00018 0.00010 0.33659 D22 -1.69223 0.00000 -0.00012 0.00011 -0.00001 -1.69225 D23 2.46496 0.00001 -0.00014 0.00006 -0.00008 2.46489 D24 -2.83652 0.00000 -0.00009 0.00021 0.00012 -2.83640 D25 1.41795 0.00000 -0.00013 0.00014 0.00001 1.41795 D26 -0.70804 0.00000 -0.00015 0.00009 -0.00006 -0.70810 D27 0.00420 0.00000 -0.00010 0.00020 0.00009 0.00430 D28 -3.13594 0.00000 -0.00012 0.00023 0.00010 -3.13583 D29 3.13712 0.00000 -0.00005 0.00006 0.00000 3.13712 D30 -0.00302 0.00000 -0.00007 0.00009 0.00001 -0.00301 D31 1.89208 0.00000 0.00045 0.00008 0.00053 1.89261 D32 -0.27679 0.00001 0.00047 0.00010 0.00057 -0.27622 D33 -2.26256 0.00000 0.00040 -0.00002 0.00038 -2.26218 D34 -1.28897 0.00001 0.00060 0.00009 0.00068 -1.28828 D35 2.82535 0.00001 0.00061 0.00011 0.00072 2.82607 D36 0.83958 0.00000 0.00054 -0.00001 0.00053 0.84011 D37 -1.10444 0.00001 0.00035 0.00013 0.00048 -1.10396 D38 1.05380 0.00000 0.00032 0.00002 0.00034 1.05413 D39 3.07611 0.00000 0.00028 0.00003 0.00031 3.07642 D40 0.41511 0.00000 0.00079 -0.00001 0.00077 0.41588 D41 2.39779 0.00000 0.00075 -0.00005 0.00071 2.39850 D42 2.59285 0.00000 0.00075 -0.00011 0.00064 2.59350 D43 -1.70765 0.00000 0.00072 -0.00014 0.00058 -1.70708 D44 -1.72346 0.00000 0.00074 -0.00017 0.00057 -1.72289 D45 0.25922 -0.00001 0.00071 -0.00021 0.00050 0.25973 D46 0.46685 -0.00002 -0.00092 -0.00010 -0.00102 0.46584 D47 -1.43224 0.00000 -0.00087 -0.00006 -0.00093 -1.43317 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002055 0.001800 NO RMS Displacement 0.000517 0.001200 YES Predicted change in Energy=-3.805385D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.227514 0.327617 -0.130074 2 6 0 -2.156110 1.206844 0.037925 3 6 0 -0.627903 -0.678570 0.215620 4 6 0 -1.710196 -1.555166 0.027562 5 6 0 -3.001466 -1.053428 -0.141472 6 1 0 -4.236310 0.715927 -0.257515 7 1 0 -2.331482 2.282116 0.032166 8 1 0 -1.543843 -2.630724 0.021569 9 1 0 -3.836039 -1.739293 -0.281342 10 6 0 -0.857446 0.711161 0.211040 11 6 0 0.310042 1.647367 0.342595 12 1 0 0.717838 1.676163 1.371364 13 1 0 0.082028 2.682031 0.015757 14 6 0 0.733509 -1.217096 0.455671 15 1 0 0.833278 -2.270033 0.132583 16 1 0 0.946957 -1.234286 1.547807 17 16 0 2.061504 -0.259317 -0.386893 18 8 0 1.335120 1.243099 -0.573180 19 8 0 3.111065 -0.173554 0.631558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396126 0.000000 3 C 2.808895 2.433470 0.000000 4 C 2.423215 2.797792 1.405398 0.000000 5 C 1.399469 2.419843 2.429369 1.395597 0.000000 6 H 1.088437 2.157665 3.897317 3.408868 2.160769 7 H 2.156215 1.089495 3.420746 3.887255 3.406594 8 H 3.407275 3.886138 2.165065 1.088364 2.153859 9 H 2.159931 3.406437 3.415294 2.156045 1.089259 10 C 2.425012 1.400785 1.408568 2.428391 2.799082 11 C 3.805188 2.523646 2.511145 3.799582 4.300547 12 H 4.431556 3.202795 2.948141 4.259418 4.855158 13 H 4.064185 2.680658 3.440580 4.600657 4.846268 14 C 4.291728 3.794719 1.483603 2.503849 3.785948 15 H 4.827712 4.586291 2.162105 2.644112 4.032431 16 H 4.762460 4.227042 2.136288 3.078079 4.298420 17 S 5.327679 4.485350 2.787778 4.009578 5.130742 18 O 4.674621 3.544496 2.858056 4.179130 4.926093 19 O 6.403814 5.477320 3.795778 5.051556 6.223728 6 7 8 9 10 6 H 0.000000 7 H 2.482989 0.000000 8 H 4.304339 4.975589 0.000000 9 H 2.487748 4.305080 2.478016 0.000000 10 C 3.411200 2.161638 3.416904 3.888338 0.000000 11 C 4.679426 2.734396 4.673544 5.389690 1.502271 12 H 5.302724 3.385112 5.048408 5.927442 2.181537 13 H 4.752714 2.446473 5.555975 5.915034 2.192049 14 C 5.379991 4.670975 2.715349 4.657965 2.511803 15 H 5.896512 5.545074 2.406892 4.717578 3.428151 16 H 5.824841 5.040875 3.237827 5.145665 2.971125 17 S 6.374190 5.092428 4.334621 6.081322 3.133628 18 O 5.605211 3.858753 4.862989 5.976681 2.388579 19 O 7.454230 6.000909 5.298863 7.179636 4.087620 11 12 13 14 15 11 C 0.000000 12 H 1.107019 0.000000 13 H 1.108758 1.803800 0.000000 14 C 2.897803 3.034746 3.977580 0.000000 15 H 3.957765 4.137676 5.010086 1.105900 0.000000 16 H 3.187809 2.924781 4.293346 1.112932 1.757427 17 S 2.689836 2.939896 3.568191 1.841419 2.412752 18 O 1.432781 2.085625 1.996901 2.733684 3.618293 19 O 3.353354 3.113888 4.208164 2.602439 3.135684 16 17 18 19 16 H 0.000000 17 S 2.436359 0.000000 18 O 3.284311 1.679164 0.000000 19 O 2.578378 1.464983 2.571435 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.168611 0.455790 -0.086911 2 6 0 -2.060204 1.284342 0.097762 3 6 0 -0.605322 -0.665209 0.163689 4 6 0 -1.724864 -1.489828 -0.040694 5 6 0 -2.997967 -0.931182 -0.162411 6 1 0 -4.163278 0.888362 -0.177550 7 1 0 -2.192703 2.364849 0.141916 8 1 0 -1.601598 -2.569752 -0.096421 9 1 0 -3.861565 -1.577177 -0.315303 10 6 0 -0.779400 0.731273 0.223672 11 6 0 0.426613 1.614562 0.372511 12 1 0 0.853676 1.582202 1.393325 13 1 0 0.234128 2.670691 0.095231 14 6 0 0.737669 -1.266434 0.353372 15 1 0 0.789611 -2.307245 -0.016804 16 1 0 0.969879 -1.339908 1.439326 17 16 0 2.087369 -0.325064 -0.473042 18 8 0 1.418141 1.211265 -0.579900 19 8 0 3.157666 -0.325124 0.527278 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255104 0.6885916 0.5673343 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 341.1030032459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_Exo_Product_Jmol.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) = -0.789677987912E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-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 -0.000003596 0.000021131 0.000001089 2 6 -0.000023592 0.000006234 -0.000000447 3 6 0.000016640 0.000002926 0.000000443 4 6 -0.000023152 -0.000008435 0.000000185 5 6 0.000007420 -0.000020678 -0.000001942 6 1 -0.000002127 -0.000002464 -0.000000668 7 1 0.000001759 0.000003222 -0.000001994 8 1 0.000003167 -0.000001976 -0.000003304 9 1 -0.000003467 0.000000958 0.000001837 10 6 0.000018395 -0.000005430 0.000004683 11 6 -0.000005838 0.000000873 -0.000014820 12 1 0.000004714 0.000001412 0.000008667 13 1 0.000002092 0.000001271 0.000000009 14 6 -0.000012709 -0.000008802 0.000002798 15 1 0.000002793 -0.000001417 0.000002063 16 1 0.000005377 -0.000000010 -0.000000521 17 16 0.000015637 0.000008230 0.000009620 18 8 0.000007963 0.000002888 0.000004765 19 8 -0.000011477 0.000000066 -0.000012462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023592 RMS 0.000008717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025043 RMS 0.000005018 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.95D-08 DEPred=-3.81D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.11D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00121 0.00720 0.01332 0.01639 0.01959 Eigenvalues --- 0.02035 0.02112 0.02113 0.02118 0.02242 Eigenvalues --- 0.02558 0.04140 0.06424 0.06521 0.06805 Eigenvalues --- 0.07363 0.09946 0.11196 0.11463 0.11828 Eigenvalues --- 0.14826 0.15439 0.16000 0.16002 0.16009 Eigenvalues --- 0.18808 0.21998 0.22242 0.22755 0.22860 Eigenvalues --- 0.23784 0.24544 0.31494 0.31843 0.32696 Eigenvalues --- 0.32953 0.33247 0.34016 0.34887 0.34901 Eigenvalues --- 0.34989 0.35044 0.36295 0.37992 0.40566 Eigenvalues --- 0.41684 0.43135 0.44989 0.45804 0.50485 Eigenvalues --- 0.88069 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.33520106D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02225 0.01981 -0.06564 0.03061 -0.00703 Iteration 1 RMS(Cart)= 0.00007562 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63830 0.00000 0.00000 0.00000 -0.00001 2.63829 R2 2.64461 0.00002 0.00000 0.00004 0.00005 2.64466 R3 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R4 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R5 2.64710 0.00003 0.00000 0.00005 0.00006 2.64716 R6 2.65582 0.00002 0.00001 0.00005 0.00005 2.65587 R7 2.66181 0.00001 0.00000 0.00001 0.00001 2.66182 R8 2.80360 0.00000 0.00000 0.00000 0.00000 2.80360 R9 2.63730 0.00000 0.00000 -0.00001 -0.00001 2.63728 R10 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R11 2.05840 0.00000 0.00000 0.00001 0.00001 2.05841 R12 2.83888 0.00001 0.00000 0.00001 0.00001 2.83890 R13 2.09196 0.00001 0.00000 0.00003 0.00004 2.09200 R14 2.09525 0.00000 -0.00001 0.00001 0.00000 2.09524 R15 2.70756 0.00000 0.00000 0.00000 0.00000 2.70756 R16 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 R17 2.10314 0.00000 -0.00002 0.00001 -0.00002 2.10312 R18 3.47978 0.00001 0.00002 0.00004 0.00006 3.47984 R19 3.17316 0.00000 0.00000 -0.00001 -0.00001 3.17315 R20 2.76842 -0.00002 -0.00001 -0.00002 -0.00003 2.76839 A1 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A2 2.09518 0.00000 0.00000 0.00002 0.00003 2.09521 A3 2.09533 0.00000 -0.00001 -0.00002 -0.00003 2.09531 A4 2.09137 0.00000 0.00001 0.00001 0.00002 2.09139 A5 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A6 2.09339 0.00000 -0.00001 -0.00002 -0.00002 2.09336 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 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A11 2.09373 0.00000 0.00000 -0.00002 -0.00003 2.09371 A12 2.08983 0.00000 0.00001 0.00001 0.00002 2.08985 A13 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A14 2.09285 0.00000 -0.00001 -0.00002 -0.00003 2.09282 A15 2.09219 0.00000 0.00001 0.00002 0.00002 2.09221 A16 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A17 2.10690 0.00000 0.00002 -0.00003 -0.00001 2.10689 A18 2.08051 0.00000 -0.00002 0.00003 0.00001 2.08053 A19 1.96478 0.00000 -0.00001 -0.00002 -0.00002 1.96476 A20 1.97786 0.00000 0.00001 0.00002 0.00003 1.97789 A21 1.90096 0.00000 0.00001 0.00004 0.00006 1.90102 A22 1.90226 0.00000 0.00000 -0.00001 -0.00002 1.90224 A23 1.91534 0.00000 -0.00001 -0.00003 -0.00004 1.91530 A24 1.79468 0.00000 0.00000 0.00000 -0.00001 1.79468 A25 1.96180 0.00000 0.00002 0.00002 0.00004 1.96184 A26 1.91812 0.00000 0.00003 0.00003 0.00005 1.91817 A27 1.98117 0.00000 -0.00004 0.00002 -0.00002 1.98115 A28 1.82831 0.00000 -0.00001 -0.00001 -0.00002 1.82829 A29 1.87180 0.00000 0.00001 -0.00001 0.00000 1.87180 A30 1.89519 -0.00001 0.00000 -0.00006 -0.00006 1.89513 A31 1.77641 0.00000 0.00001 0.00003 0.00004 1.77645 A32 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A33 1.91205 0.00000 -0.00001 -0.00001 -0.00001 1.91203 A34 2.08408 0.00000 0.00002 0.00000 0.00002 2.08410 D1 3.12616 0.00000 0.00004 -0.00009 -0.00005 3.12611 D2 -0.01324 0.00000 -0.00001 0.00001 0.00000 -0.01324 D3 -0.00951 0.00000 0.00004 -0.00005 -0.00001 -0.00953 D4 3.13427 0.00000 -0.00001 0.00005 0.00003 3.13430 D5 0.01089 0.00000 -0.00002 -0.00001 -0.00003 0.01085 D6 -3.13217 0.00000 -0.00004 -0.00001 -0.00005 -3.13222 D7 -3.13662 0.00000 -0.00002 -0.00005 -0.00007 -3.13669 D8 0.00351 0.00000 -0.00004 -0.00005 -0.00009 0.00342 D9 0.00046 0.00000 0.00005 0.00000 0.00005 0.00051 D10 3.10242 0.00000 0.00007 0.00001 0.00008 3.10250 D11 -3.13894 0.00000 -0.00001 0.00010 0.00009 -3.13885 D12 -0.03698 0.00000 0.00002 0.00011 0.00013 -0.03685 D13 -0.01694 0.00000 0.00001 0.00000 0.00002 -0.01692 D14 3.13344 0.00000 0.00007 -0.00010 -0.00004 3.13341 D15 3.09365 0.00000 0.00002 -0.00001 0.00001 3.09366 D16 -0.03915 0.00000 0.00008 -0.00012 -0.00004 -0.03919 D17 0.01456 0.00000 -0.00005 0.00000 -0.00005 0.01450 D18 -3.08801 0.00000 -0.00007 -0.00001 -0.00008 -3.08809 D19 -3.09590 0.00000 -0.00006 0.00001 -0.00005 -3.09595 D20 0.08472 0.00000 -0.00008 0.00000 -0.00008 0.08464 D21 0.33659 0.00000 -0.00010 0.00012 0.00002 0.33660 D22 -1.69225 0.00000 -0.00011 0.00010 -0.00001 -1.69226 D23 2.46489 0.00000 -0.00010 0.00014 0.00003 2.46492 D24 -2.83640 0.00000 -0.00009 0.00010 0.00001 -2.83638 D25 1.41795 0.00000 -0.00010 0.00009 -0.00001 1.41794 D26 -0.70810 0.00000 -0.00009 0.00012 0.00003 -0.70807 D27 0.00430 0.00000 0.00002 0.00001 0.00003 0.00432 D28 -3.13583 0.00000 0.00004 0.00000 0.00005 -3.13579 D29 3.13712 0.00000 -0.00003 0.00011 0.00008 3.13720 D30 -0.00301 0.00000 -0.00001 0.00011 0.00010 -0.00291 D31 1.89261 0.00000 0.00009 -0.00008 0.00001 1.89263 D32 -0.27622 0.00000 0.00010 -0.00006 0.00003 -0.27619 D33 -2.26218 0.00000 0.00008 -0.00010 -0.00001 -2.26219 D34 -1.28828 0.00000 0.00012 -0.00007 0.00005 -1.28824 D35 2.82607 0.00000 0.00012 -0.00006 0.00006 2.82613 D36 0.84011 0.00000 0.00011 -0.00009 0.00002 0.84013 D37 -1.10396 0.00000 0.00010 0.00006 0.00017 -1.10379 D38 1.05413 0.00000 0.00010 0.00005 0.00015 1.05428 D39 3.07642 0.00000 0.00009 0.00002 0.00011 3.07653 D40 0.41588 0.00000 0.00024 -0.00013 0.00011 0.41599 D41 2.39850 0.00000 0.00023 -0.00013 0.00011 2.39860 D42 2.59350 0.00000 0.00024 -0.00009 0.00014 2.59364 D43 -1.70708 0.00000 0.00023 -0.00009 0.00014 -1.70693 D44 -1.72289 0.00000 0.00023 -0.00014 0.00009 -1.72279 D45 0.25973 0.00000 0.00023 -0.00014 0.00009 0.25981 D46 0.46584 0.00000 -0.00025 0.00004 -0.00021 0.46563 D47 -1.43317 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 0.000303 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-5.388959D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0895 -DE/DX = 0.0 ! ! R5 R(2,10) 1.4008 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4054 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4086 -DE/DX = 0.0 ! ! R8 R(3,14) 1.4836 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3956 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0884 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0893 -DE/DX = 0.0 ! ! R12 R(10,11) 1.5023 -DE/DX = 0.0 ! ! R13 R(11,12) 1.107 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1088 -DE/DX = 0.0 ! ! R15 R(11,18) 1.4328 -DE/DX = 0.0 ! ! R16 R(14,15) 1.1059 -DE/DX = 0.0 ! ! R17 R(14,16) 1.1129 -DE/DX = 0.0 ! ! R18 R(14,17) 1.8414 -DE/DX = 0.0 ! ! R19 R(17,18) 1.6792 -DE/DX = 0.0 ! ! R20 R(17,19) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.9005 -DE/DX = 0.0 ! ! A2 A(2,1,6) 120.0448 -DE/DX = 0.0 ! ! A3 A(5,1,6) 120.0538 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.8266 -DE/DX = 0.0 ! ! A5 A(1,2,10) 120.2311 -DE/DX = 0.0 ! ! A6 A(7,2,10) 119.9422 -DE/DX = 0.0 ! ! A7 A(4,3,10) 119.3052 -DE/DX = 0.0 ! ! A8 A(4,3,14) 120.1269 -DE/DX = 0.0 ! ! A9 A(10,3,14) 120.5438 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.2978 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.962 -DE/DX = 0.0 ! ! A12 A(5,4,8) 119.7383 -DE/DX = 0.0 ! ! A13 A(1,5,4) 120.2149 -DE/DX = 0.0 ! ! A14 A(1,5,9) 119.9115 -DE/DX = 0.0 ! ! A15 A(4,5,9) 119.8736 -DE/DX = 0.0 ! ! A16 A(2,10,3) 120.0405 -DE/DX = 0.0 ! ! A17 A(2,10,11) 120.7165 -DE/DX = 0.0 ! ! A18 A(3,10,11) 119.2046 -DE/DX = 0.0 ! ! A19 A(10,11,12) 112.5737 -DE/DX = 0.0 ! ! A20 A(10,11,13) 113.3231 -DE/DX = 0.0 ! ! A21 A(10,11,18) 108.917 -DE/DX = 0.0 ! ! A22 A(12,11,13) 108.9913 -DE/DX = 0.0 ! ! A23 A(12,11,18) 109.7409 -DE/DX = 0.0 ! ! A24 A(13,11,18) 102.8278 -DE/DX = 0.0 ! ! A25 A(3,14,15) 112.4028 -DE/DX = 0.0 ! ! A26 A(3,14,16) 109.9 -DE/DX = 0.0 ! ! A27 A(3,14,17) 113.5125 -DE/DX = 0.0 ! ! A28 A(15,14,16) 104.7547 -DE/DX = 0.0 ! ! A29 A(15,14,17) 107.2465 -DE/DX = 0.0 ! ! A30 A(16,14,17) 108.5863 -DE/DX = 0.0 ! ! A31 A(14,17,18) 101.781 -DE/DX = 0.0 ! ! A32 A(14,17,19) 103.24 -DE/DX = 0.0 ! ! A33 A(18,17,19) 109.5521 -DE/DX = 0.0 ! ! A34 A(11,18,17) 119.409 -DE/DX = 0.0 ! ! D1 D(5,1,2,7) 179.1159 -DE/DX = 0.0 ! ! D2 D(5,1,2,10) -0.7586 -DE/DX = 0.0 ! ! D3 D(6,1,2,7) -0.5452 -DE/DX = 0.0 ! ! D4 D(6,1,2,10) 179.5803 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) -179.4602 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) -179.7153 -DE/DX = 0.0 ! ! D8 D(6,1,5,9) 0.2009 -DE/DX = 0.0 ! ! D9 D(1,2,10,3) 0.0264 -DE/DX = 0.0 ! ! D10 D(1,2,10,11) 177.7558 -DE/DX = 0.0 ! ! D11 D(7,2,10,3) -179.848 -DE/DX = 0.0 ! ! D12 D(7,2,10,11) -2.1186 -DE/DX = 0.0 ! ! D13 D(10,3,4,5) -0.9705 -DE/DX = 0.0 ! ! D14 D(10,3,4,8) 179.533 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 177.2531 -DE/DX = 0.0 ! ! D16 D(14,3,4,8) -2.2434 -DE/DX = 0.0 ! ! D17 D(4,3,10,2) 0.8339 -DE/DX = 0.0 ! ! D18 D(4,3,10,11) -176.9298 -DE/DX = 0.0 ! ! D19 D(14,3,10,2) -177.3821 -DE/DX = 0.0 ! ! D20 D(14,3,10,11) 4.8542 -DE/DX = 0.0 ! ! D21 D(4,3,14,15) 19.2849 -DE/DX = 0.0 ! ! D22 D(4,3,14,16) -96.9588 -DE/DX = 0.0 ! ! D23 D(4,3,14,17) 141.2276 -DE/DX = 0.0 ! ! D24 D(10,3,14,15) -162.5137 -DE/DX = 0.0 ! ! D25 D(10,3,14,16) 81.2426 -DE/DX = 0.0 ! ! D26 D(10,3,14,17) -40.571 -DE/DX = 0.0 ! ! D27 D(3,4,5,1) 0.2461 -DE/DX = 0.0 ! ! D28 D(3,4,5,9) -179.6701 -DE/DX = 0.0 ! ! D29 D(8,4,5,1) 179.7437 -DE/DX = 0.0 ! ! D30 D(8,4,5,9) -0.1725 -DE/DX = 0.0 ! ! D31 D(2,10,11,12) 108.4387 -DE/DX = 0.0 ! ! D32 D(2,10,11,13) -15.8263 -DE/DX = 0.0 ! ! D33 D(2,10,11,18) -129.6134 -DE/DX = 0.0 ! ! D34 D(3,10,11,12) -73.8131 -DE/DX = 0.0 ! ! D35 D(3,10,11,13) 161.9219 -DE/DX = 0.0 ! ! D36 D(3,10,11,18) 48.1348 -DE/DX = 0.0 ! ! D37 D(10,11,18,17) -63.2521 -DE/DX = 0.0 ! ! D38 D(12,11,18,17) 60.3973 -DE/DX = 0.0 ! ! D39 D(13,11,18,17) 176.2658 -DE/DX = 0.0 ! ! D40 D(3,14,17,18) 23.8284 -DE/DX = 0.0 ! ! D41 D(3,14,17,19) 137.4237 -DE/DX = 0.0 ! ! D42 D(15,14,17,18) 148.5964 -DE/DX = 0.0 ! ! D43 D(15,14,17,19) -97.8083 -DE/DX = 0.0 ! ! D44 D(16,14,17,18) -98.7141 -DE/DX = 0.0 ! ! D45 D(16,14,17,19) 14.8811 -DE/DX = 0.0 ! ! D46 D(14,17,18,11) 26.6904 -DE/DX = 0.0 ! ! D47 D(19,17,18,11) -82.1144 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.227514 0.327617 -0.130074 2 6 0 -2.156110 1.206844 0.037925 3 6 0 -0.627903 -0.678570 0.215620 4 6 0 -1.710196 -1.555166 0.027562 5 6 0 -3.001466 -1.053428 -0.141472 6 1 0 -4.236310 0.715927 -0.257515 7 1 0 -2.331482 2.282116 0.032166 8 1 0 -1.543843 -2.630724 0.021569 9 1 0 -3.836039 -1.739293 -0.281342 10 6 0 -0.857446 0.711161 0.211040 11 6 0 0.310042 1.647367 0.342595 12 1 0 0.717838 1.676163 1.371364 13 1 0 0.082028 2.682031 0.015757 14 6 0 0.733509 -1.217096 0.455671 15 1 0 0.833278 -2.270033 0.132583 16 1 0 0.946957 -1.234286 1.547807 17 16 0 2.061504 -0.259317 -0.386893 18 8 0 1.335120 1.243099 -0.573180 19 8 0 3.111065 -0.173554 0.631558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396126 0.000000 3 C 2.808895 2.433470 0.000000 4 C 2.423215 2.797792 1.405398 0.000000 5 C 1.399469 2.419843 2.429369 1.395597 0.000000 6 H 1.088437 2.157665 3.897317 3.408868 2.160769 7 H 2.156215 1.089495 3.420746 3.887255 3.406594 8 H 3.407275 3.886138 2.165065 1.088364 2.153859 9 H 2.159931 3.406437 3.415294 2.156045 1.089259 10 C 2.425012 1.400785 1.408568 2.428391 2.799082 11 C 3.805188 2.523646 2.511145 3.799582 4.300547 12 H 4.431556 3.202795 2.948141 4.259418 4.855158 13 H 4.064185 2.680658 3.440580 4.600657 4.846268 14 C 4.291728 3.794719 1.483603 2.503849 3.785948 15 H 4.827712 4.586291 2.162105 2.644112 4.032431 16 H 4.762460 4.227042 2.136288 3.078079 4.298420 17 S 5.327679 4.485350 2.787778 4.009578 5.130742 18 O 4.674621 3.544496 2.858056 4.179130 4.926093 19 O 6.403814 5.477320 3.795778 5.051556 6.223728 6 7 8 9 10 6 H 0.000000 7 H 2.482989 0.000000 8 H 4.304339 4.975589 0.000000 9 H 2.487748 4.305080 2.478016 0.000000 10 C 3.411200 2.161638 3.416904 3.888338 0.000000 11 C 4.679426 2.734396 4.673544 5.389690 1.502271 12 H 5.302724 3.385112 5.048408 5.927442 2.181537 13 H 4.752714 2.446473 5.555975 5.915034 2.192049 14 C 5.379991 4.670975 2.715349 4.657965 2.511803 15 H 5.896512 5.545074 2.406892 4.717578 3.428151 16 H 5.824841 5.040875 3.237827 5.145665 2.971125 17 S 6.374190 5.092428 4.334621 6.081322 3.133628 18 O 5.605211 3.858753 4.862989 5.976681 2.388579 19 O 7.454230 6.000909 5.298863 7.179636 4.087620 11 12 13 14 15 11 C 0.000000 12 H 1.107019 0.000000 13 H 1.108758 1.803800 0.000000 14 C 2.897803 3.034746 3.977580 0.000000 15 H 3.957765 4.137676 5.010086 1.105900 0.000000 16 H 3.187809 2.924781 4.293346 1.112932 1.757427 17 S 2.689836 2.939896 3.568191 1.841419 2.412752 18 O 1.432781 2.085625 1.996901 2.733684 3.618293 19 O 3.353354 3.113888 4.208164 2.602439 3.135684 16 17 18 19 16 H 0.000000 17 S 2.436359 0.000000 18 O 3.284311 1.679164 0.000000 19 O 2.578378 1.464983 2.571435 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.168611 0.455790 -0.086911 2 6 0 -2.060204 1.284342 0.097762 3 6 0 -0.605322 -0.665209 0.163689 4 6 0 -1.724864 -1.489828 -0.040694 5 6 0 -2.997967 -0.931182 -0.162411 6 1 0 -4.163278 0.888362 -0.177550 7 1 0 -2.192703 2.364849 0.141916 8 1 0 -1.601598 -2.569752 -0.096421 9 1 0 -3.861565 -1.577177 -0.315303 10 6 0 -0.779400 0.731273 0.223672 11 6 0 0.426613 1.614562 0.372511 12 1 0 0.853676 1.582202 1.393325 13 1 0 0.234128 2.670691 0.095231 14 6 0 0.737669 -1.266434 0.353372 15 1 0 0.789611 -2.307245 -0.016804 16 1 0 0.969879 -1.339908 1.439326 17 16 0 2.087369 -0.325064 -0.473042 18 8 0 1.418141 1.211265 -0.579900 19 8 0 3.157666 -0.325124 0.527278 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255104 0.6885916 0.5673343 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 1 1 C 1S 0.02687 0.30639 -0.20262 -0.33282 0.12036 2 1PX 0.01673 0.11472 -0.04470 -0.04997 -0.05323 3 1PY -0.00481 -0.04468 0.04223 -0.01897 -0.15163 4 1PZ 0.00146 0.01057 -0.00320 -0.00641 -0.01722 5 2 C 1S 0.04610 0.33291 -0.10999 -0.30109 -0.25340 6 1PX 0.02294 0.03504 0.06221 0.06709 -0.15213 7 1PY -0.01834 -0.11933 0.06336 0.03182 -0.03079 8 1PZ 0.00045 -0.00343 0.00728 0.01175 -0.02354 9 3 C 1S 0.15802 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 0.05811 0.32380 -0.18362 0.18947 0.29214 14 1PX 0.02542 -0.00043 0.03879 0.16876 -0.10617 15 1PY 0.02357 0.12510 -0.04904 -0.00470 0.00591 16 1PZ 0.00426 0.00907 -0.00015 0.02323 -0.01416 17 5 C 1S 0.02882 0.30696 -0.21956 -0.15098 0.36053 18 1PX 0.01699 0.09889 -0.04656 0.06042 0.04430 19 1PY 0.00712 0.06950 -0.03946 -0.11449 -0.02415 20 1PZ 0.00255 0.01734 -0.00894 0.00023 0.00383 21 6 H 1S 0.00539 0.08615 -0.06563 -0.13327 0.04946 22 7 H 1S 0.01369 0.09940 -0.02195 -0.12625 -0.12386 23 8 H 1S 0.01996 0.09407 -0.05956 0.10091 0.12471 24 9 H 1S 0.00604 0.08676 -0.07203 -0.05849 0.15378 25 10 C 1S 0.13614 0.38616 0.06610 -0.01073 -0.39829 26 1PX 0.04638 -0.06548 0.14802 0.11089 -0.00912 27 1PY -0.02673 -0.06333 0.06624 -0.16875 -0.10191 28 1PZ -0.00315 -0.01562 0.00183 0.01146 -0.01945 29 11 C 1S 0.16115 0.18107 0.35702 -0.09944 -0.26646 30 1PX 0.04582 -0.04946 0.10908 -0.02859 0.18794 31 1PY -0.07158 -0.04999 -0.06430 -0.03239 0.00293 32 1PZ -0.03868 -0.02531 -0.10943 0.04078 -0.06858 33 12 H 1S 0.07074 0.06272 0.13007 -0.02908 -0.11221 34 13 H 1S 0.04343 0.06846 0.13035 -0.06315 -0.12685 35 14 C 1S 0.23192 0.08726 -0.01224 0.44145 -0.02785 36 1PX 0.04991 -0.09982 -0.01381 -0.11243 0.00170 37 1PY 0.07261 0.02397 0.02893 0.01407 -0.02587 38 1PZ -0.02522 -0.00377 -0.00257 -0.01310 -0.01614 39 15 H 1S 0.07888 0.03200 -0.02007 0.19529 0.00351 40 16 H 1S 0.09760 0.02876 -0.01008 0.17638 -0.02083 41 17 S 1S 0.57416 -0.15250 -0.08846 0.02184 0.06609 42 1PX 0.05118 -0.11357 -0.18567 -0.14058 -0.07117 43 1PY 0.06732 0.00452 0.12772 -0.09946 0.12193 44 1PZ 0.23574 -0.07904 -0.09888 -0.00696 -0.05454 45 1D 0 -0.00365 -0.00591 -0.01743 -0.00588 -0.01520 46 1D+1 0.04776 -0.02847 -0.03678 -0.02840 -0.00842 47 1D-1 -0.00690 0.00252 0.00420 -0.00692 -0.00313 48 1D+2 0.02412 -0.01125 -0.02690 -0.00096 -0.02387 49 1D-2 -0.00737 0.00014 -0.01541 0.01637 -0.01551 50 18 O 1S 0.32452 0.07905 0.59707 -0.20640 0.41898 51 1PX -0.00070 -0.07350 -0.13742 0.01271 0.07839 52 1PY -0.12125 0.02229 -0.00705 -0.02891 -0.08756 53 1PZ 0.09595 0.03306 0.14164 -0.03830 -0.01340 54 19 O 1S 0.47022 -0.24422 -0.33622 -0.18700 -0.13306 55 1PX -0.21760 0.08185 0.08829 0.02089 0.01675 56 1PY 0.00873 0.00107 0.02105 -0.02018 0.02143 57 1PZ -0.16647 0.07857 0.09285 0.04593 0.01481 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 1 1 C 1S -0.28157 0.24812 -0.14404 -0.21355 0.20145 2 1PX -0.03765 -0.12613 -0.02549 0.12817 -0.07094 3 1PY -0.14867 -0.12475 -0.20586 0.14110 0.16126 4 1PZ -0.01416 -0.02348 -0.01596 0.02449 0.00485 5 2 C 1S -0.28703 -0.14616 -0.15195 0.30060 -0.08857 6 1PX 0.13717 -0.12515 0.20322 0.07312 -0.25778 7 1PY 0.02349 0.02716 -0.04598 0.17446 -0.01066 8 1PZ 0.01765 -0.01254 0.02571 0.01944 -0.02302 9 3 C 1S 0.03803 -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 0.32380 -0.12603 -0.09551 0.30201 0.15642 14 1PX -0.07453 -0.14318 -0.21458 -0.09923 0.21975 15 1PY -0.00019 -0.05843 0.04707 -0.17917 0.00725 16 1PZ -0.00821 -0.02001 -0.03031 -0.02775 0.02228 17 5 C 1S 0.17634 0.28053 0.23753 -0.01768 -0.21940 18 1PX 0.10662 -0.14617 -0.04371 0.16227 0.08420 19 1PY -0.16705 0.07093 -0.06228 -0.24047 0.11834 20 1PZ 0.00230 -0.01267 -0.01122 0.00258 0.01728 21 6 H 1S -0.13970 0.15050 -0.09798 -0.13268 0.17185 22 7 H 1S -0.12456 -0.03937 -0.11005 0.23383 -0.02778 23 8 H 1S 0.14143 -0.02963 -0.08507 0.23684 0.07994 24 9 H 1S 0.08698 0.16958 0.14882 0.00057 -0.18705 25 10 C 1S 0.05679 -0.17343 0.25410 -0.09598 -0.17862 26 1PX 0.13363 0.18471 0.06768 -0.15519 0.13892 27 1PY 0.02205 0.13585 -0.00429 0.31348 -0.07398 28 1PZ 0.01783 0.03739 0.02035 -0.00035 0.03975 29 11 C 1S 0.31058 0.33307 -0.01353 0.07127 0.21297 30 1PX 0.00170 0.02234 -0.18105 -0.04604 0.06380 31 1PY 0.03846 0.07001 -0.11174 0.11506 0.06732 32 1PZ 0.00346 0.05456 0.10449 0.03119 0.19303 33 12 H 1S 0.13598 0.17826 0.01075 0.03742 0.21805 34 13 H 1S 0.15129 0.17105 -0.06173 0.10111 0.10232 35 14 C 1S -0.28671 0.31364 -0.14196 0.07445 -0.24169 36 1PX -0.05839 0.08873 0.14999 0.15346 -0.05038 37 1PY -0.01343 -0.04468 0.14047 -0.10894 0.12969 38 1PZ 0.02108 0.02319 -0.06152 -0.02971 -0.11074 39 15 H 1S -0.12407 0.16186 -0.12589 0.10701 -0.16385 40 16 H 1S -0.11918 0.16345 -0.08572 0.03904 -0.18524 41 17 S 1S -0.20951 0.00603 0.35366 0.19690 0.25819 42 1PX 0.19608 -0.07566 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0.98107 28 1PZ 1.03889 29 11 C 1S 1.09790 30 1PX 0.88610 31 1PY 1.04868 32 1PZ 0.98805 33 12 H 1S 0.86160 34 13 H 1S 0.84542 35 14 C 1S 1.13563 36 1PX 1.09588 37 1PY 1.17209 38 1PZ 1.20833 39 15 H 1S 0.81136 40 16 H 1S 0.79084 41 17 S 1S 1.83800 42 1PX 0.77483 43 1PY 0.76270 44 1PZ 1.04891 45 1D 0 0.08567 46 1D+1 0.07034 47 1D-1 0.03363 48 1D+2 0.06082 49 1D-2 0.10477 50 18 O 1S 1.86898 51 1PX 1.59200 52 1PY 1.50870 53 1PZ 1.58911 54 19 O 1S 1.88507 55 1PX 1.49436 56 1PY 1.70008 57 1PZ 1.62409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166730 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125093 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904300 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.207576 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.111162 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849140 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 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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 H 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 0.845418 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.611934 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.811360 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.790842 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779660 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.558790 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 H 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 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.703597 Mulliken charges: 1 1 C -0.166730 2 C -0.125093 3 C 0.095700 4 C -0.207576 5 C -0.111162 6 H 0.150860 7 H 0.148907 8 H 0.153590 9 H 0.145875 10 C -0.100438 11 C -0.020730 12 H 0.138400 13 H 0.154582 14 C -0.611934 15 H 0.188640 16 H 0.209158 17 S 1.220340 18 O -0.558790 19 O -0.703597 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015870 2 C 0.023814 3 C 0.095700 4 C -0.053985 5 C 0.034713 10 C -0.100438 11 C 0.272252 14 C -0.214137 17 S 1.220340 18 O -0.558790 19 O -0.703597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030032459D+02 E-N=-6.104234201765D+02 KE=-3.436856997258D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160755 -0.937710 2 O -1.111262 -1.081551 3 O -1.070995 -0.934241 4 O -1.003812 -0.991752 5 O -0.982880 -0.937124 6 O -0.916734 -0.877250 7 O -0.870013 -0.845271 8 O -0.806933 -0.725398 9 O -0.787873 -0.763321 10 O -0.716408 -0.688459 11 O -0.653323 -0.584976 12 O -0.620935 -0.557327 13 O -0.609321 -0.553358 14 O -0.586249 -0.580624 15 O -0.563399 -0.506702 16 O -0.544223 -0.498989 17 O -0.535612 -0.487254 18 O -0.528068 -0.496000 19 O -0.518420 -0.443266 20 O -0.494422 -0.437675 21 O -0.475209 -0.434420 22 O -0.468360 -0.425728 23 O -0.454668 -0.354935 24 O -0.449176 -0.417584 25 O -0.406904 -0.288817 26 O -0.399293 -0.284456 27 O -0.365655 -0.389262 28 O -0.358153 -0.384330 29 O -0.326922 -0.276505 30 V -0.004161 -0.254681 31 V -0.001278 -0.276128 32 V 0.010792 -0.144376 33 V 0.030063 -0.154862 34 V 0.044745 -0.118411 35 V 0.083890 -0.235321 36 V 0.111884 -0.148614 37 V 0.123873 -0.198448 38 V 0.133839 -0.196893 39 V 0.157423 -0.230072 40 V 0.164693 -0.216540 41 V 0.169261 -0.171505 42 V 0.174059 -0.205551 43 V 0.176350 -0.223970 44 V 0.182995 -0.226126 45 V 0.190647 -0.240620 46 V 0.195710 -0.245616 47 V 0.199529 -0.257201 48 V 0.204695 -0.250301 49 V 0.207680 -0.124615 50 V 0.209734 -0.209495 51 V 0.213650 -0.151601 52 V 0.215526 -0.228917 53 V 0.218251 -0.228649 54 V 0.221877 -0.191959 55 V 0.229597 -0.122929 56 V 0.233615 -0.106229 57 V 0.265485 -0.030362 Total kinetic energy from orbitals=-3.436856997258D+01 1|1| IMPERIAL COLLEGE-CHWS-137|FOpt|RPM6|ZDO|C8H8O2S1|OHC15|29-Jan-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-3.2275136111,0.3276172456,-0.130 0739002|C,-2.1561098596,1.2068437581,0.037925404|C,-0.627903376,-0.678 5704755,0.2156204135|C,-1.7101961536,-1.5551655159,0.0275616064|C,-3.0 014660556,-1.0534280453,-0.1414719936|H,-4.2363099521,0.715926586,-0.2 575145564|H,-2.331482061,2.2821164309,0.0321659454|H,-1.543843331,-2.6 307241793,0.0215688559|H,-3.8360386046,-1.7392930787,-0.281342312|C,-0 .8574463968,0.7111605884,0.2110399398|C,0.3100421463,1.6473674248,0.34 25954032|H,0.7178382248,1.6761631216,1.3713635222|H,0.0820277529,2.682 0313684,0.0157572589|C,0.7335086647,-1.2170958588,0.4556710065|H,0.833 2781328,-2.2700325552,0.13258325|H,0.946956725,-1.2342863814,1.5478070 486|S,2.0615042549,-0.2593174375,-0.3868928435|O,1.3351203461,1.243099 1635,-0.5731798973|O,3.1110651539,-0.1735541598,0.6315578487||Version= EM64W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=6.619e-009|RMSF=8.717e-0 06|Dipole=-1.5401131,-0.4386851,-0.3392429|PG=C01 [X(C8H8O2S1)]||@ YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 29 16:43:53 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_Exo_Product_Jmol.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.2275136111,0.3276172456,-0.1300739002 C,0,-2.1561098596,1.2068437581,0.037925404 C,0,-0.627903376,-0.6785704755,0.2156204135 C,0,-1.7101961536,-1.5551655159,0.0275616064 C,0,-3.0014660556,-1.0534280453,-0.1414719936 H,0,-4.2363099521,0.715926586,-0.2575145564 H,0,-2.331482061,2.2821164309,0.0321659454 H,0,-1.543843331,-2.6307241793,0.0215688559 H,0,-3.8360386046,-1.7392930787,-0.281342312 C,0,-0.8574463968,0.7111605884,0.2110399398 C,0,0.3100421463,1.6473674248,0.3425954032 H,0,0.7178382248,1.6761631216,1.3713635222 H,0,0.0820277529,2.6820313684,0.0157572589 C,0,0.7335086647,-1.2170958588,0.4556710065 H,0,0.8332781328,-2.2700325552,0.13258325 H,0,0.946956725,-1.2342863814,1.5478070486 S,0,2.0615042549,-0.2593174375,-0.3868928435 O,0,1.3351203461,1.2430991635,-0.5731798973 O,0,3.1110651539,-0.1735541598,0.6315578487 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.0895 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.4008 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4054 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4086 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.4836 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3956 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0884 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.5023 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.107 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.1088 calculate D2E/DX2 analytically ! ! R15 R(11,18) 1.4328 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.1059 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.1129 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.8414 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.6792 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.465 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 119.9005 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 120.0448 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 120.0538 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 119.8266 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 120.2311 calculate D2E/DX2 analytically ! ! A6 A(7,2,10) 119.9422 calculate D2E/DX2 analytically ! ! A7 A(4,3,10) 119.3052 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 120.1269 calculate D2E/DX2 analytically ! ! A9 A(10,3,14) 120.5438 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.2978 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 119.962 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 119.7383 calculate D2E/DX2 analytically ! ! A13 A(1,5,4) 120.2149 calculate D2E/DX2 analytically ! ! A14 A(1,5,9) 119.9115 calculate D2E/DX2 analytically ! ! A15 A(4,5,9) 119.8736 calculate D2E/DX2 analytically ! ! A16 A(2,10,3) 120.0405 calculate D2E/DX2 analytically ! ! A17 A(2,10,11) 120.7165 calculate D2E/DX2 analytically ! ! A18 A(3,10,11) 119.2046 calculate D2E/DX2 analytically ! ! A19 A(10,11,12) 112.5737 calculate D2E/DX2 analytically ! ! A20 A(10,11,13) 113.3231 calculate D2E/DX2 analytically ! ! A21 A(10,11,18) 108.917 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 108.9913 calculate D2E/DX2 analytically ! ! A23 A(12,11,18) 109.7409 calculate D2E/DX2 analytically ! ! A24 A(13,11,18) 102.8278 calculate D2E/DX2 analytically ! ! A25 A(3,14,15) 112.4028 calculate D2E/DX2 analytically ! ! A26 A(3,14,16) 109.9 calculate D2E/DX2 analytically ! ! A27 A(3,14,17) 113.5125 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 104.7547 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 107.2465 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 108.5863 calculate D2E/DX2 analytically ! ! A31 A(14,17,18) 101.781 calculate D2E/DX2 analytically ! ! A32 A(14,17,19) 103.24 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 109.5521 calculate D2E/DX2 analytically ! ! A34 A(11,18,17) 119.409 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,7) 179.1159 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,10) -0.7586 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,7) -0.5452 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,10) 179.5803 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) 0.6237 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) -179.4602 calculate D2E/DX2 analytically ! ! D7 D(6,1,5,4) -179.7153 calculate D2E/DX2 analytically ! ! D8 D(6,1,5,9) 0.2009 calculate D2E/DX2 analytically ! ! D9 D(1,2,10,3) 0.0264 calculate D2E/DX2 analytically ! ! D10 D(1,2,10,11) 177.7558 calculate D2E/DX2 analytically ! ! D11 D(7,2,10,3) -179.848 calculate D2E/DX2 analytically ! ! D12 D(7,2,10,11) -2.1186 calculate D2E/DX2 analytically ! ! D13 D(10,3,4,5) -0.9705 calculate D2E/DX2 analytically ! ! D14 D(10,3,4,8) 179.533 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) 177.2531 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,8) -2.2434 calculate D2E/DX2 analytically ! ! D17 D(4,3,10,2) 0.8339 calculate D2E/DX2 analytically ! ! D18 D(4,3,10,11) -176.9298 calculate D2E/DX2 analytically ! ! D19 D(14,3,10,2) -177.3821 calculate D2E/DX2 analytically ! ! D20 D(14,3,10,11) 4.8542 calculate D2E/DX2 analytically ! ! D21 D(4,3,14,15) 19.2849 calculate D2E/DX2 analytically ! ! D22 D(4,3,14,16) -96.9588 calculate D2E/DX2 analytically ! ! D23 D(4,3,14,17) 141.2276 calculate D2E/DX2 analytically ! ! D24 D(10,3,14,15) -162.5137 calculate D2E/DX2 analytically ! ! D25 D(10,3,14,16) 81.2426 calculate D2E/DX2 analytically ! ! D26 D(10,3,14,17) -40.571 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,1) 0.2461 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,9) -179.6701 calculate D2E/DX2 analytically ! ! D29 D(8,4,5,1) 179.7437 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,9) -0.1725 calculate D2E/DX2 analytically ! ! D31 D(2,10,11,12) 108.4387 calculate D2E/DX2 analytically ! ! D32 D(2,10,11,13) -15.8263 calculate D2E/DX2 analytically ! ! D33 D(2,10,11,18) -129.6134 calculate D2E/DX2 analytically ! ! D34 D(3,10,11,12) -73.8131 calculate D2E/DX2 analytically ! ! D35 D(3,10,11,13) 161.9219 calculate D2E/DX2 analytically ! ! D36 D(3,10,11,18) 48.1348 calculate D2E/DX2 analytically ! ! D37 D(10,11,18,17) -63.2521 calculate D2E/DX2 analytically ! ! D38 D(12,11,18,17) 60.3973 calculate D2E/DX2 analytically ! ! D39 D(13,11,18,17) 176.2658 calculate D2E/DX2 analytically ! ! D40 D(3,14,17,18) 23.8284 calculate D2E/DX2 analytically ! ! D41 D(3,14,17,19) 137.4237 calculate D2E/DX2 analytically ! ! D42 D(15,14,17,18) 148.5964 calculate D2E/DX2 analytically ! ! D43 D(15,14,17,19) -97.8083 calculate D2E/DX2 analytically ! ! D44 D(16,14,17,18) -98.7141 calculate D2E/DX2 analytically ! ! D45 D(16,14,17,19) 14.8811 calculate D2E/DX2 analytically ! ! D46 D(14,17,18,11) 26.6904 calculate D2E/DX2 analytically ! ! D47 D(19,17,18,11) -82.1144 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 -3.227514 0.327617 -0.130074 2 6 0 -2.156110 1.206844 0.037925 3 6 0 -0.627903 -0.678570 0.215620 4 6 0 -1.710196 -1.555166 0.027562 5 6 0 -3.001466 -1.053428 -0.141472 6 1 0 -4.236310 0.715927 -0.257515 7 1 0 -2.331482 2.282116 0.032166 8 1 0 -1.543843 -2.630724 0.021569 9 1 0 -3.836039 -1.739293 -0.281342 10 6 0 -0.857446 0.711161 0.211040 11 6 0 0.310042 1.647367 0.342595 12 1 0 0.717838 1.676163 1.371364 13 1 0 0.082028 2.682031 0.015757 14 6 0 0.733509 -1.217096 0.455671 15 1 0 0.833278 -2.270033 0.132583 16 1 0 0.946957 -1.234286 1.547807 17 16 0 2.061504 -0.259317 -0.386893 18 8 0 1.335120 1.243099 -0.573180 19 8 0 3.111065 -0.173554 0.631558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396126 0.000000 3 C 2.808895 2.433470 0.000000 4 C 2.423215 2.797792 1.405398 0.000000 5 C 1.399469 2.419843 2.429369 1.395597 0.000000 6 H 1.088437 2.157665 3.897317 3.408868 2.160769 7 H 2.156215 1.089495 3.420746 3.887255 3.406594 8 H 3.407275 3.886138 2.165065 1.088364 2.153859 9 H 2.159931 3.406437 3.415294 2.156045 1.089259 10 C 2.425012 1.400785 1.408568 2.428391 2.799082 11 C 3.805188 2.523646 2.511145 3.799582 4.300547 12 H 4.431556 3.202795 2.948141 4.259418 4.855158 13 H 4.064185 2.680658 3.440580 4.600657 4.846268 14 C 4.291728 3.794719 1.483603 2.503849 3.785948 15 H 4.827712 4.586291 2.162105 2.644112 4.032431 16 H 4.762460 4.227042 2.136288 3.078079 4.298420 17 S 5.327679 4.485350 2.787778 4.009578 5.130742 18 O 4.674621 3.544496 2.858056 4.179130 4.926093 19 O 6.403814 5.477320 3.795778 5.051556 6.223728 6 7 8 9 10 6 H 0.000000 7 H 2.482989 0.000000 8 H 4.304339 4.975589 0.000000 9 H 2.487748 4.305080 2.478016 0.000000 10 C 3.411200 2.161638 3.416904 3.888338 0.000000 11 C 4.679426 2.734396 4.673544 5.389690 1.502271 12 H 5.302724 3.385112 5.048408 5.927442 2.181537 13 H 4.752714 2.446473 5.555975 5.915034 2.192049 14 C 5.379991 4.670975 2.715349 4.657965 2.511803 15 H 5.896512 5.545074 2.406892 4.717578 3.428151 16 H 5.824841 5.040875 3.237827 5.145665 2.971125 17 S 6.374190 5.092428 4.334621 6.081322 3.133628 18 O 5.605211 3.858753 4.862989 5.976681 2.388579 19 O 7.454230 6.000909 5.298863 7.179636 4.087620 11 12 13 14 15 11 C 0.000000 12 H 1.107019 0.000000 13 H 1.108758 1.803800 0.000000 14 C 2.897803 3.034746 3.977580 0.000000 15 H 3.957765 4.137676 5.010086 1.105900 0.000000 16 H 3.187809 2.924781 4.293346 1.112932 1.757427 17 S 2.689836 2.939896 3.568191 1.841419 2.412752 18 O 1.432781 2.085625 1.996901 2.733684 3.618293 19 O 3.353354 3.113888 4.208164 2.602439 3.135684 16 17 18 19 16 H 0.000000 17 S 2.436359 0.000000 18 O 3.284311 1.679164 0.000000 19 O 2.578378 1.464983 2.571435 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.168611 0.455790 -0.086911 2 6 0 -2.060204 1.284342 0.097762 3 6 0 -0.605322 -0.665209 0.163689 4 6 0 -1.724864 -1.489828 -0.040694 5 6 0 -2.997967 -0.931182 -0.162411 6 1 0 -4.163278 0.888362 -0.177550 7 1 0 -2.192703 2.364849 0.141916 8 1 0 -1.601598 -2.569752 -0.096421 9 1 0 -3.861565 -1.577177 -0.315303 10 6 0 -0.779400 0.731273 0.223672 11 6 0 0.426613 1.614562 0.372511 12 1 0 0.853676 1.582202 1.393325 13 1 0 0.234128 2.670691 0.095231 14 6 0 0.737669 -1.266434 0.353372 15 1 0 0.789611 -2.307245 -0.016804 16 1 0 0.969879 -1.339908 1.439326 17 16 0 2.087369 -0.325064 -0.473042 18 8 0 1.418141 1.211265 -0.579900 19 8 0 3.157666 -0.325124 0.527278 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255104 0.6885916 0.5673343 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.987807257060 0.861319098170 -0.164238677158 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 -3.893221072365 2.427054978053 0.184743953203 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 -1.143892627660 -1.257062745017 0.309326816579 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 -3.259520477181 -2.815366435671 -0.076899628472 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 -5.665336360401 -1.759679843142 -0.306912560500 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 H6 Shell 6 S 6 bf 21 - 21 -7.867454671951 1.678761177363 -0.335521702977 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 H7 Shell 7 S 6 bf 22 - 22 -4.143608734086 4.468916296748 0.268182595000 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 23 - 23 -3.026581781893 -4.856126829028 -0.182209082184 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 24 - 24 -7.297300010778 -2.980432173665 -0.595835483089 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 25 - 28 -1.472852485259 1.381905961723 0.422678885549 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 29 - 32 0.806182065370 3.051079743602 0.703942978051 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 33 - 33 1.613213111089 2.989927965971 2.633001826081 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 34 - 34 0.442438411525 5.046874750657 0.179960929796 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 C14 Shell 14 SP 6 bf 35 - 38 1.393992959864 -2.393213593178 0.667775363847 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 1.492148385031 -4.360061568434 -0.031754210900 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 1.832804886321 -2.532058953046 2.719931963738 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 3.944555689811 -0.614282851697 -0.893920327717 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 2.679898963008 2.288958985803 -1.095852072830 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 5.967123648982 -0.614396239136 0.996410275506 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1030032459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_Exo_Product_Jmol.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) = -0.789677987885E-01 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 1 1 C 1S 0.02687 0.30639 -0.20262 -0.33282 0.12036 2 1PX 0.01673 0.11472 -0.04470 -0.04997 -0.05323 3 1PY -0.00481 -0.04468 0.04223 -0.01897 -0.15163 4 1PZ 0.00146 0.01057 -0.00320 -0.00641 -0.01722 5 2 C 1S 0.04610 0.33291 -0.10999 -0.30109 -0.25340 6 1PX 0.02294 0.03504 0.06221 0.06709 -0.15213 7 1PY -0.01834 -0.11933 0.06336 0.03182 -0.03079 8 1PZ 0.00045 -0.00343 0.00728 0.01175 -0.02354 9 3 C 1S 0.15802 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 0.05811 0.32380 -0.18362 0.18947 0.29214 14 1PX 0.02542 -0.00043 0.03879 0.16876 -0.10617 15 1PY 0.02357 0.12510 -0.04904 -0.00470 0.00591 16 1PZ 0.00426 0.00907 -0.00015 0.02323 -0.01416 17 5 C 1S 0.02882 0.30696 -0.21956 -0.15098 0.36053 18 1PX 0.01699 0.09889 -0.04656 0.06042 0.04430 19 1PY 0.00712 0.06950 -0.03946 -0.11449 -0.02415 20 1PZ 0.00255 0.01734 -0.00894 0.00023 0.00383 21 6 H 1S 0.00539 0.08615 -0.06563 -0.13327 0.04946 22 7 H 1S 0.01369 0.09940 -0.02195 -0.12625 -0.12386 23 8 H 1S 0.01996 0.09407 -0.05956 0.10091 0.12471 24 9 H 1S 0.00604 0.08676 -0.07203 -0.05849 0.15378 25 10 C 1S 0.13614 0.38616 0.06610 -0.01073 -0.39829 26 1PX 0.04638 -0.06548 0.14802 0.11089 -0.00912 27 1PY -0.02673 -0.06333 0.06624 -0.16875 -0.10191 28 1PZ -0.00315 -0.01562 0.00183 0.01146 -0.01945 29 11 C 1S 0.16115 0.18107 0.35702 -0.09944 -0.26646 30 1PX 0.04582 -0.04946 0.10908 -0.02859 0.18794 31 1PY -0.07158 -0.04999 -0.06430 -0.03239 0.00293 32 1PZ -0.03868 -0.02531 -0.10943 0.04078 -0.06858 33 12 H 1S 0.07074 0.06272 0.13007 -0.02908 -0.11221 34 13 H 1S 0.04343 0.06846 0.13035 -0.06315 -0.12685 35 14 C 1S 0.23192 0.08726 -0.01224 0.44145 -0.02785 36 1PX 0.04991 -0.09982 -0.01381 -0.11243 0.00170 37 1PY 0.07261 0.02397 0.02893 0.01407 -0.02587 38 1PZ -0.02522 -0.00377 -0.00257 -0.01310 -0.01614 39 15 H 1S 0.07888 0.03200 -0.02007 0.19529 0.00351 40 16 H 1S 0.09760 0.02876 -0.01008 0.17638 -0.02083 41 17 S 1S 0.57416 -0.15250 -0.08846 0.02184 0.06609 42 1PX 0.05118 -0.11357 -0.18567 -0.14058 -0.07117 43 1PY 0.06732 0.00452 0.12772 -0.09946 0.12193 44 1PZ 0.23574 -0.07904 -0.09888 -0.00696 -0.05454 45 1D 0 -0.00365 -0.00591 -0.01743 -0.00588 -0.01520 46 1D+1 0.04776 -0.02847 -0.03678 -0.02840 -0.00842 47 1D-1 -0.00690 0.00252 0.00420 -0.00692 -0.00313 48 1D+2 0.02412 -0.01125 -0.02690 -0.00096 -0.02387 49 1D-2 -0.00737 0.00014 -0.01541 0.01637 -0.01551 50 18 O 1S 0.32452 0.07905 0.59707 -0.20640 0.41898 51 1PX -0.00070 -0.07350 -0.13742 0.01271 0.07839 52 1PY -0.12125 0.02229 -0.00705 -0.02891 -0.08756 53 1PZ 0.09595 0.03306 0.14164 -0.03830 -0.01340 54 19 O 1S 0.47022 -0.24422 -0.33622 -0.18700 -0.13306 55 1PX -0.21760 0.08185 0.08829 0.02089 0.01675 56 1PY 0.00873 0.00107 0.02105 -0.02018 0.02143 57 1PZ -0.16647 0.07857 0.09285 0.04593 0.01481 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 1 1 C 1S -0.28157 0.24812 -0.14404 -0.21355 0.20145 2 1PX -0.03765 -0.12613 -0.02549 0.12817 -0.07094 3 1PY -0.14867 -0.12475 -0.20586 0.14110 0.16126 4 1PZ -0.01416 -0.02348 -0.01596 0.02449 0.00485 5 2 C 1S -0.28703 -0.14616 -0.15195 0.30060 -0.08857 6 1PX 0.13717 -0.12515 0.20322 0.07312 -0.25778 7 1PY 0.02349 0.02716 -0.04598 0.17446 -0.01066 8 1PZ 0.01765 -0.01254 0.02571 0.01944 -0.02302 9 3 C 1S 0.03803 -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 0.32380 -0.12603 -0.09551 0.30201 0.15642 14 1PX -0.07453 -0.14318 -0.21458 -0.09923 0.21975 15 1PY -0.00019 -0.05843 0.04707 -0.17917 0.00725 16 1PZ -0.00821 -0.02001 -0.03031 -0.02775 0.02228 17 5 C 1S 0.17634 0.28053 0.23753 -0.01768 -0.21940 18 1PX 0.10662 -0.14617 -0.04371 0.16227 0.08420 19 1PY -0.16705 0.07093 -0.06228 -0.24047 0.11834 20 1PZ 0.00230 -0.01267 -0.01122 0.00258 0.01728 21 6 H 1S -0.13970 0.15050 -0.09798 -0.13268 0.17185 22 7 H 1S -0.12456 -0.03937 -0.11005 0.23383 -0.02778 23 8 H 1S 0.14143 -0.02963 -0.08507 0.23684 0.07994 24 9 H 1S 0.08698 0.16958 0.14882 0.00057 -0.18705 25 10 C 1S 0.05679 -0.17343 0.25410 -0.09598 -0.17862 26 1PX 0.13363 0.18471 0.06768 -0.15519 0.13892 27 1PY 0.02205 0.13585 -0.00429 0.31348 -0.07398 28 1PZ 0.01783 0.03739 0.02035 -0.00035 0.03975 29 11 C 1S 0.31058 0.33307 -0.01353 0.07127 0.21297 30 1PX 0.00170 0.02234 -0.18105 -0.04604 0.06380 31 1PY 0.03846 0.07001 -0.11174 0.11506 0.06732 32 1PZ 0.00346 0.05456 0.10449 0.03119 0.19303 33 12 H 1S 0.13598 0.17826 0.01075 0.03742 0.21805 34 13 H 1S 0.15129 0.17105 -0.06173 0.10111 0.10232 35 14 C 1S -0.28671 0.31364 -0.14196 0.07445 -0.24169 36 1PX -0.05839 0.08873 0.14999 0.15346 -0.05038 37 1PY -0.01343 -0.04468 0.14047 -0.10894 0.12969 38 1PZ 0.02108 0.02319 -0.06152 -0.02971 -0.11074 39 15 H 1S -0.12407 0.16186 -0.12589 0.10701 -0.16385 40 16 H 1S -0.11918 0.16345 -0.08572 0.03904 -0.18524 41 17 S 1S -0.20951 0.00603 0.35366 0.19690 0.25819 42 1PX 0.19608 -0.07566 -0.12614 -0.06251 0.00119 43 1PY -0.01402 -0.17736 0.06909 -0.03581 0.08578 44 1PZ 0.04182 0.06670 -0.04773 -0.01061 -0.03128 45 1D 0 0.01993 0.00823 -0.01536 -0.00483 -0.00505 46 1D+1 0.03287 -0.02206 -0.01751 -0.01247 0.00231 47 1D-1 0.01441 -0.00148 -0.00643 -0.00708 0.01451 48 1D+2 0.02437 0.01440 -0.01969 -0.01308 -0.00417 49 1D-2 -0.00108 0.02689 -0.01249 0.00624 -0.01045 50 18 O 1S -0.08163 -0.24104 -0.18901 -0.03718 -0.21664 51 1PX -0.12558 -0.14561 0.12041 0.04654 0.07213 52 1PY 0.17251 0.12111 -0.27938 -0.04139 -0.12831 53 1PZ 0.09065 0.11306 -0.06065 -0.01224 0.11145 54 19 O 1S 0.31410 -0.07832 -0.33252 -0.20447 -0.23219 55 1PX 0.00810 -0.01852 -0.07707 -0.05532 -0.09312 56 1PY 0.00212 -0.04313 0.02072 -0.01353 0.04740 57 1PZ -0.02554 0.02753 -0.05329 -0.03203 -0.10493 11 12 13 14 15 O O O O O Eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 1 1 C 1S -0.03646 -0.03903 0.04938 -0.17765 0.03590 2 1PX 0.26429 0.14710 -0.19829 0.03470 -0.24582 3 1PY -0.10021 -0.17436 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1PX 1.09588 37 1PY 0.00000 1.17209 38 1PZ 0.00000 0.00000 1.20833 39 15 H 1S 0.00000 0.00000 0.00000 0.81136 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.79084 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.83800 42 1PX 0.00000 0.77483 43 1PY 0.00000 0.00000 0.76270 44 1PZ 0.00000 0.00000 0.00000 1.04891 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.08567 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.07034 47 1D-1 0.00000 0.03363 48 1D+2 0.00000 0.00000 0.06082 49 1D-2 0.00000 0.00000 0.00000 0.10477 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.86898 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.59200 52 1PY 0.00000 1.50870 53 1PZ 0.00000 0.00000 1.58911 54 19 O 1S 0.00000 0.00000 0.00000 1.88507 55 1PX 0.00000 0.00000 0.00000 0.00000 1.49436 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.70008 57 1PZ 0.00000 1.62409 Gross orbital populations: 1 1 1 C 1S 1.10529 2 1PX 1.05163 3 1PY 0.99162 4 1PZ 1.01818 5 2 C 1S 1.10612 6 1PX 0.96976 7 1PY 1.06337 8 1PZ 0.98584 9 3 C 1S 1.07995 10 1PX 0.91869 11 1PY 0.94566 12 1PZ 0.96000 13 4 C 1S 1.10880 14 1PX 0.98439 15 1PY 1.07204 16 1PZ 1.04234 17 5 C 1S 1.10525 18 1PX 1.02440 19 1PY 1.00303 20 1PZ 0.97848 21 6 H 1S 0.84914 22 7 H 1S 0.85109 23 8 H 1S 0.84641 24 9 H 1S 0.85412 25 10 C 1S 1.10263 26 1PX 0.97785 27 1PY 0.98107 28 1PZ 1.03889 29 11 C 1S 1.09790 30 1PX 0.88610 31 1PY 1.04868 32 1PZ 0.98805 33 12 H 1S 0.86160 34 13 H 1S 0.84542 35 14 C 1S 1.13563 36 1PX 1.09588 37 1PY 1.17209 38 1PZ 1.20833 39 15 H 1S 0.81136 40 16 H 1S 0.79084 41 17 S 1S 1.83800 42 1PX 0.77483 43 1PY 0.76270 44 1PZ 1.04891 45 1D 0 0.08567 46 1D+1 0.07034 47 1D-1 0.03363 48 1D+2 0.06082 49 1D-2 0.10477 50 18 O 1S 1.86898 51 1PX 1.59200 52 1PY 1.50870 53 1PZ 1.58911 54 19 O 1S 1.88507 55 1PX 1.49436 56 1PY 1.70008 57 1PZ 1.62409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166730 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125093 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904300 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.207576 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.111162 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849140 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851093 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846410 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854125 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.100438 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 0.861600 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 0.845418 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.611935 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.811360 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.790842 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779660 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.558790 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 H 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 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.703597 Mulliken charges: 1 1 C -0.166730 2 C -0.125093 3 C 0.095700 4 C -0.207576 5 C -0.111162 6 H 0.150860 7 H 0.148907 8 H 0.153590 9 H 0.145875 10 C -0.100438 11 C -0.020730 12 H 0.138400 13 H 0.154582 14 C -0.611935 15 H 0.188640 16 H 0.209158 17 S 1.220340 18 O -0.558790 19 O -0.703597 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015870 2 C 0.023814 3 C 0.095700 4 C -0.053985 5 C 0.034713 10 C -0.100438 11 C 0.272252 14 C -0.214137 17 S 1.220340 18 O -0.558790 19 O -0.703597 APT charges: 1 1 C -0.263744 2 C -0.105660 3 C 0.210340 4 C -0.271628 5 C -0.104364 6 H 0.194149 7 H 0.173439 8 H 0.180918 9 H 0.181975 10 C -0.146029 11 C 0.101601 12 H 0.108385 13 H 0.129596 14 C -0.820992 15 H 0.214073 16 H 0.207808 17 S 1.587655 18 O -0.760381 19 O -0.817162 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.069595 2 C 0.067779 3 C 0.210340 4 C -0.090710 5 C 0.077611 10 C -0.146029 11 C 0.339582 14 C -0.399112 17 S 1.587655 18 O -0.760381 19 O -0.817162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030032459D+02 E-N=-6.104234201948D+02 KE=-3.436856997230D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160755 -0.937710 2 O -1.111262 -1.081551 3 O -1.070995 -0.934241 4 O -1.003812 -0.991752 5 O -0.982880 -0.937124 6 O -0.916734 -0.877250 7 O -0.870013 -0.845271 8 O -0.806933 -0.725398 9 O -0.787873 -0.763321 10 O -0.716408 -0.688459 11 O -0.653323 -0.584976 12 O -0.620935 -0.557327 13 O -0.609321 -0.553358 14 O -0.586249 -0.580624 15 O -0.563399 -0.506702 16 O -0.544223 -0.498989 17 O -0.535612 -0.487254 18 O -0.528068 -0.496000 19 O -0.518420 -0.443266 20 O -0.494422 -0.437675 21 O -0.475209 -0.434420 22 O -0.468360 -0.425728 23 O -0.454668 -0.354935 24 O -0.449176 -0.417584 25 O -0.406904 -0.288817 26 O -0.399293 -0.284456 27 O -0.365655 -0.389262 28 O -0.358153 -0.384330 29 O -0.326922 -0.276505 30 V -0.004161 -0.254681 31 V -0.001278 -0.276128 32 V 0.010792 -0.144376 33 V 0.030063 -0.154862 34 V 0.044745 -0.118411 35 V 0.083890 -0.235321 36 V 0.111884 -0.148614 37 V 0.123873 -0.198448 38 V 0.133839 -0.196893 39 V 0.157423 -0.230072 40 V 0.164693 -0.216540 41 V 0.169261 -0.171505 42 V 0.174059 -0.205551 43 V 0.176350 -0.223970 44 V 0.182995 -0.226126 45 V 0.190647 -0.240620 46 V 0.195710 -0.245616 47 V 0.199529 -0.257201 48 V 0.204695 -0.250301 49 V 0.207680 -0.124615 50 V 0.209734 -0.209495 51 V 0.213650 -0.151601 52 V 0.215526 -0.228917 53 V 0.218251 -0.228649 54 V 0.221877 -0.191959 55 V 0.229597 -0.122929 56 V 0.233615 -0.106229 57 V 0.265485 -0.030362 Total kinetic energy from orbitals=-3.436856997230D+01 Exact polarizability: 142.008 -3.483 102.852 8.206 -0.303 38.575 Approx polarizability: 106.383 -5.825 95.491 10.287 -0.279 30.855 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.2892 -1.2543 -0.9162 0.0715 0.3047 0.7681 Low frequencies --- 46.1230 115.6796 147.1055 Diagonal vibrational polarizability: 36.8175467 35.3995053 54.1962777 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 46.1229 115.6796 147.1055 Red. masses -- 5.4260 4.9211 3.6136 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5077 3.4667 5.3434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.19 -0.04 -0.03 -0.03 -0.07 -0.06 0.17 2 6 0.01 0.00 0.10 -0.02 -0.01 -0.20 -0.09 -0.01 0.10 3 6 0.00 -0.02 -0.13 -0.02 0.00 -0.06 0.00 0.06 -0.09 4 6 -0.03 0.01 -0.05 -0.04 -0.02 0.16 0.04 0.02 -0.16 5 6 -0.04 0.02 0.11 -0.06 -0.05 0.21 0.00 -0.04 -0.03 6 1 -0.02 0.04 0.32 -0.04 -0.04 -0.06 -0.11 -0.11 0.36 7 1 0.03 0.00 0.16 -0.02 0.00 -0.36 -0.15 -0.02 0.19 8 1 -0.05 0.01 -0.12 -0.05 -0.03 0.31 0.10 0.03 -0.28 9 1 -0.06 0.04 0.17 -0.08 -0.07 0.42 0.03 -0.07 -0.05 10 6 0.02 -0.02 -0.06 -0.02 0.00 -0.14 -0.04 0.05 -0.08 11 6 0.02 -0.01 -0.14 -0.06 0.03 0.01 -0.07 0.10 -0.16 12 1 0.05 0.05 -0.15 -0.23 0.03 0.08 -0.17 0.32 -0.11 13 1 0.01 -0.02 -0.20 -0.06 0.03 0.00 -0.09 0.04 -0.39 14 6 -0.01 -0.09 -0.25 -0.01 -0.01 -0.18 -0.01 0.09 0.09 15 1 -0.05 -0.01 -0.49 -0.02 0.05 -0.36 0.03 0.03 0.27 16 1 -0.06 -0.34 -0.25 0.00 -0.20 -0.19 -0.10 0.26 0.12 17 16 0.09 0.01 0.04 0.04 0.08 -0.01 0.02 -0.02 0.05 18 8 0.01 -0.05 -0.15 0.13 0.12 0.19 0.08 0.01 0.04 19 8 -0.14 0.12 0.29 0.03 -0.20 0.00 0.09 -0.17 -0.02 4 5 6 A A A Frequencies -- 236.6985 270.8252 296.5536 Red. masses -- 3.8987 4.8858 5.1592 Frc consts -- 0.1287 0.2111 0.2673 IR Inten -- 13.4623 3.1981 19.9452 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.11 0.09 -0.06 0.09 0.08 0.02 0.03 2 6 -0.01 -0.01 0.13 0.08 0.00 -0.10 0.11 -0.05 0.05 3 6 0.04 0.05 0.15 0.05 0.03 -0.05 0.02 -0.09 0.02 4 6 0.07 0.00 0.13 0.12 -0.03 -0.10 -0.02 -0.04 0.01 5 6 0.08 -0.03 -0.12 0.09 -0.06 0.08 0.01 0.02 -0.05 6 1 0.05 -0.06 -0.29 0.06 -0.09 0.22 0.10 0.07 0.06 7 1 -0.07 -0.03 0.23 0.05 0.00 -0.21 0.15 -0.04 0.10 8 1 0.10 0.00 0.24 0.17 -0.02 -0.20 -0.07 -0.05 0.03 9 1 0.13 -0.05 -0.31 0.08 -0.07 0.20 -0.01 0.07 -0.13 10 6 0.02 0.04 0.14 0.08 0.03 -0.06 0.11 -0.08 -0.03 11 6 -0.02 0.13 -0.09 0.09 0.00 0.07 -0.03 0.12 -0.13 12 1 0.05 0.37 -0.12 0.13 -0.21 0.06 -0.17 0.49 -0.05 13 1 -0.11 0.06 -0.31 0.12 0.06 0.29 -0.19 0.02 -0.46 14 6 0.02 -0.02 -0.08 0.01 0.06 0.10 -0.03 -0.17 0.01 15 1 -0.05 0.04 -0.27 0.07 -0.04 0.41 -0.04 -0.14 -0.10 16 1 0.14 -0.24 -0.12 0.04 0.37 0.13 -0.03 -0.29 0.00 17 16 -0.02 0.05 -0.03 -0.12 0.01 -0.08 -0.15 -0.06 0.01 18 8 -0.04 0.02 -0.07 0.04 0.10 -0.04 0.21 0.13 0.16 19 8 -0.11 -0.21 0.07 -0.29 -0.10 0.12 -0.07 0.19 -0.08 7 8 9 A A A Frequencies -- 341.1178 351.3913 431.1367 Red. masses -- 3.8775 4.5252 3.4632 Frc consts -- 0.2658 0.3292 0.3793 IR Inten -- 7.5946 13.1070 39.4211 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.01 0.07 0.07 0.07 -0.04 0.07 -0.03 2 6 -0.07 0.05 -0.10 0.14 0.00 -0.15 -0.01 0.01 -0.05 3 6 0.06 0.18 0.01 0.04 -0.11 0.04 0.04 -0.05 0.07 4 6 0.16 0.08 -0.07 0.00 -0.02 -0.15 0.00 0.03 -0.08 5 6 0.10 -0.06 0.07 0.01 0.07 0.08 -0.01 0.06 0.07 6 1 -0.04 -0.17 0.02 0.08 0.12 0.16 -0.02 0.07 -0.12 7 1 -0.16 0.05 -0.26 0.26 0.03 -0.40 0.08 0.03 -0.21 8 1 0.29 0.10 -0.20 -0.05 -0.01 -0.42 -0.03 0.04 -0.30 9 1 0.15 -0.15 0.19 -0.04 0.11 0.19 -0.02 0.05 0.17 10 6 -0.03 0.16 0.05 0.06 -0.11 0.06 -0.05 -0.07 0.14 11 6 0.01 0.11 0.07 -0.08 0.06 -0.02 -0.13 0.03 -0.01 12 1 0.01 0.12 0.07 0.01 0.23 -0.06 -0.18 0.41 0.01 13 1 0.13 0.10 -0.01 -0.23 0.01 -0.12 -0.20 -0.08 -0.41 14 6 -0.03 -0.08 -0.09 0.03 -0.12 0.05 0.10 0.02 0.00 15 1 -0.23 0.00 -0.38 0.11 -0.05 -0.15 0.09 -0.06 0.27 16 1 -0.06 -0.42 -0.12 0.03 -0.30 0.03 0.23 0.31 0.00 17 16 -0.05 -0.11 0.03 -0.06 0.11 0.11 0.09 -0.03 -0.13 18 8 -0.08 -0.11 0.07 -0.19 0.00 -0.09 -0.02 -0.10 0.15 19 8 0.02 0.07 -0.05 0.08 -0.11 -0.05 -0.08 0.03 0.06 10 11 12 A A A Frequencies -- 445.6496 468.6269 558.3032 Red. masses -- 3.0386 3.5955 4.0350 Frc consts -- 0.3556 0.4652 0.7410 IR Inten -- 9.9210 0.2458 5.8651 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.16 -0.01 0.07 0.14 0.19 -0.07 0.11 2 6 -0.03 -0.03 -0.15 -0.01 0.08 -0.04 0.13 0.05 -0.07 3 6 -0.06 0.01 0.26 0.10 -0.02 -0.02 -0.15 0.01 -0.09 4 6 -0.04 0.03 -0.02 0.08 0.01 0.14 -0.09 -0.15 0.06 5 6 -0.05 -0.02 -0.13 0.14 0.10 -0.14 -0.03 -0.09 -0.10 6 1 -0.11 -0.05 0.42 -0.08 -0.02 0.45 0.18 -0.02 0.30 7 1 -0.01 -0.01 -0.49 0.05 0.08 0.04 0.08 0.04 -0.24 8 1 0.01 0.04 -0.21 -0.03 -0.02 0.43 -0.04 -0.15 0.26 9 1 0.00 -0.02 -0.42 0.19 0.10 -0.43 -0.11 0.07 -0.28 10 6 -0.02 0.02 0.06 -0.05 -0.03 -0.22 0.08 0.04 0.07 11 6 0.06 -0.04 -0.02 -0.13 -0.03 0.01 0.03 0.11 0.06 12 1 0.08 -0.11 -0.03 -0.27 -0.15 0.07 0.05 0.36 0.05 13 1 0.07 -0.02 0.05 -0.03 0.00 0.08 0.02 0.04 -0.22 14 6 -0.02 0.00 0.01 0.09 -0.06 0.01 -0.12 0.15 -0.10 15 1 -0.11 0.07 -0.21 0.07 -0.07 0.02 -0.07 0.09 0.07 16 1 0.17 -0.21 -0.05 0.11 -0.06 0.00 -0.20 0.34 -0.05 17 16 0.04 0.01 -0.03 -0.01 0.00 -0.02 0.02 0.01 -0.01 18 8 0.10 0.04 -0.03 -0.11 -0.07 0.08 -0.08 -0.13 0.07 19 8 0.00 0.01 0.01 -0.03 -0.01 0.01 0.02 0.02 0.00 13 14 15 A A A Frequencies -- 578.4809 643.4439 692.2064 Red. masses -- 5.4966 7.7069 4.5216 Frc consts -- 1.0837 1.8800 1.2765 IR Inten -- 5.6321 72.2076 23.6747 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.06 -0.01 0.00 -0.03 -0.05 -0.14 0.04 0.05 2 6 -0.05 0.28 0.05 0.00 -0.03 0.05 -0.05 -0.04 -0.06 3 6 -0.14 -0.02 0.13 0.00 0.02 0.10 0.08 -0.01 -0.21 4 6 0.08 -0.25 -0.06 0.00 0.06 -0.05 0.06 0.02 0.08 5 6 0.22 0.02 0.08 -0.05 -0.03 0.03 0.09 0.08 -0.03 6 1 0.09 -0.15 -0.20 0.01 0.01 -0.08 -0.16 -0.02 0.03 7 1 -0.01 0.27 0.00 -0.06 -0.05 0.32 0.07 0.00 -0.50 8 1 0.11 -0.22 -0.33 0.05 0.07 -0.15 -0.03 0.00 0.30 9 1 0.11 0.15 0.10 -0.04 -0.07 0.17 0.16 -0.01 -0.18 10 6 -0.18 -0.03 0.01 0.05 0.04 -0.16 -0.06 -0.06 0.28 11 6 -0.09 -0.19 -0.11 0.13 -0.11 -0.06 0.06 -0.14 -0.04 12 1 -0.15 -0.26 -0.07 0.00 -0.09 0.00 0.21 0.08 -0.10 13 1 -0.09 -0.17 -0.03 0.46 -0.12 -0.31 -0.07 -0.20 -0.21 14 6 -0.09 0.11 -0.04 -0.02 -0.01 0.08 0.08 0.10 -0.11 15 1 -0.11 0.16 -0.24 0.03 0.09 -0.17 0.25 0.04 0.05 16 1 -0.04 -0.10 -0.06 0.12 -0.20 0.01 -0.14 0.22 -0.03 17 16 -0.02 0.00 0.02 -0.09 0.25 -0.01 -0.10 0.03 0.07 18 8 0.09 0.02 -0.01 0.13 -0.44 0.12 0.12 -0.06 -0.03 19 8 0.01 0.01 -0.01 -0.07 0.02 -0.05 -0.01 0.00 -0.03 16 17 18 A A A Frequencies -- 742.8811 798.4019 831.0015 Red. masses -- 4.8007 1.2224 5.2345 Frc consts -- 1.5610 0.4591 2.1298 IR Inten -- 26.7451 50.0078 8.1640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.01 -0.01 0.06 0.27 -0.12 0.04 2 6 0.08 -0.12 0.03 0.00 0.00 0.05 0.06 0.15 0.03 3 6 0.01 -0.03 0.14 0.01 0.00 -0.02 0.10 0.08 -0.06 4 6 -0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 0.27 -0.01 5 6 -0.05 0.02 0.03 -0.02 -0.01 0.06 -0.22 -0.17 -0.06 6 1 0.07 0.15 -0.11 0.08 0.04 -0.55 0.31 0.02 0.02 7 1 0.14 -0.11 0.14 0.03 0.02 -0.34 -0.02 0.14 -0.22 8 1 0.01 0.06 -0.35 0.06 0.04 -0.40 0.12 0.25 0.28 9 1 -0.02 0.01 -0.08 0.06 0.03 -0.54 -0.23 -0.13 0.05 10 6 0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 -0.02 0.08 11 6 -0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.14 -0.19 -0.09 12 1 -0.13 -0.08 0.04 -0.05 -0.10 0.01 -0.20 -0.20 -0.05 13 1 -0.02 0.02 0.08 0.07 0.05 0.08 -0.21 -0.18 -0.04 14 6 0.20 0.37 -0.16 -0.01 -0.05 -0.03 0.11 0.00 0.05 15 1 0.20 0.39 -0.39 0.01 -0.11 0.18 0.07 0.05 -0.12 16 1 0.25 0.05 -0.16 -0.04 0.15 0.00 0.09 -0.19 0.03 17 16 -0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 -0.01 0.00 18 8 -0.06 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 19 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 19 20 21 A A A Frequencies -- 862.7707 881.2998 902.3464 Red. masses -- 1.7942 2.9482 1.4702 Frc consts -- 0.7869 1.3491 0.7053 IR Inten -- 82.8161 5.0139 11.7192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.05 -0.02 -0.01 0.03 0.01 0.00 -0.04 2 6 0.02 -0.07 0.03 -0.08 0.16 0.04 -0.02 0.05 -0.10 3 6 0.00 0.03 -0.08 0.01 -0.10 -0.04 0.02 0.00 -0.07 4 6 0.01 -0.01 -0.03 -0.06 -0.14 -0.06 -0.03 -0.01 0.09 5 6 0.03 0.02 0.02 -0.09 -0.02 -0.02 -0.03 -0.02 0.06 6 1 0.03 0.07 -0.35 -0.03 -0.07 -0.20 -0.04 -0.05 0.24 7 1 0.11 -0.04 -0.25 -0.18 0.15 -0.27 -0.11 0.01 0.53 8 1 -0.01 -0.02 0.19 -0.23 -0.17 0.21 0.06 0.03 -0.54 9 1 0.05 0.03 -0.15 -0.18 0.09 0.04 0.01 0.03 -0.41 10 6 0.02 -0.03 -0.01 -0.06 0.07 0.00 -0.02 0.00 0.02 11 6 -0.01 -0.02 0.02 0.08 0.15 0.02 0.03 -0.02 0.04 12 1 -0.03 0.07 0.03 0.10 0.00 0.01 0.09 0.18 0.00 13 1 -0.08 -0.05 -0.07 0.30 0.19 0.10 -0.09 -0.07 -0.13 14 6 -0.05 0.09 0.17 0.22 -0.02 0.06 0.04 0.01 0.06 15 1 -0.07 0.29 -0.49 0.42 0.06 -0.17 0.11 0.07 -0.13 16 1 -0.21 -0.51 0.11 0.24 -0.27 0.02 -0.08 -0.19 0.05 17 16 0.03 -0.01 -0.04 -0.02 -0.02 0.00 0.00 0.00 -0.01 18 8 -0.01 0.00 0.01 0.02 -0.02 -0.01 0.01 0.01 -0.01 19 8 -0.04 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 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 6.7462 0.6983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.09 -0.01 0.01 0.00 0.01 0.01 -0.15 2 6 -0.02 0.04 -0.08 -0.05 0.04 0.09 -0.02 0.00 0.10 3 6 0.00 0.01 0.05 0.00 0.01 0.00 0.00 0.01 0.02 4 6 0.00 0.02 -0.11 -0.02 0.00 0.08 0.01 0.01 -0.08 5 6 -0.01 -0.02 0.05 0.01 -0.01 -0.09 -0.02 -0.02 0.14 6 1 0.03 -0.02 -0.46 -0.04 -0.07 -0.03 -0.08 -0.06 0.57 7 1 -0.08 0.01 0.38 0.01 0.06 -0.40 0.04 0.03 -0.40 8 1 -0.03 -0.02 0.47 0.07 0.03 -0.35 -0.02 -0.02 0.28 9 1 0.03 0.00 -0.24 -0.05 -0.05 0.43 0.07 0.03 -0.55 10 6 0.01 -0.01 -0.04 0.01 -0.01 -0.11 0.01 0.00 -0.05 11 6 0.05 -0.06 0.07 0.08 -0.08 0.10 0.03 -0.02 0.03 12 1 0.13 0.33 0.02 0.13 0.46 0.05 0.03 0.14 0.02 13 1 -0.20 -0.16 -0.23 -0.24 -0.21 -0.33 -0.07 -0.06 -0.10 14 6 0.01 -0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 -0.01 15 1 -0.08 -0.05 0.08 0.01 -0.01 0.02 -0.04 -0.01 0.02 16 1 0.17 0.11 -0.05 0.01 0.00 0.00 0.07 0.03 -0.02 17 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.02 -0.02 -0.02 0.03 -0.02 -0.01 0.01 -0.01 19 8 0.02 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1048.1963 1067.9889 1084.6595 Red. masses -- 1.8463 6.4591 2.4135 Frc consts -- 1.1952 4.3407 1.6729 IR Inten -- 79.4019 150.8193 78.6169 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.01 0.03 0.11 0.01 -0.03 -0.03 -0.01 2 6 -0.06 -0.02 0.00 -0.12 0.01 -0.01 0.04 -0.01 -0.01 3 6 0.05 0.08 -0.06 0.08 0.10 0.02 -0.02 0.00 -0.06 4 6 -0.08 -0.04 0.01 -0.11 -0.03 -0.02 0.03 -0.05 0.01 5 6 0.03 -0.06 -0.01 0.03 -0.11 -0.01 -0.02 0.03 0.00 6 1 -0.03 -0.05 0.00 -0.11 -0.21 -0.03 0.03 0.11 0.02 7 1 0.15 0.01 -0.02 0.24 0.06 0.00 -0.08 -0.03 0.01 8 1 0.09 -0.02 -0.08 0.21 0.00 0.04 -0.11 -0.05 -0.07 9 1 -0.13 0.15 0.00 -0.19 0.19 0.00 0.00 0.00 -0.01 10 6 0.04 -0.06 0.01 0.07 -0.11 -0.02 -0.02 0.06 0.04 11 6 -0.06 0.04 0.02 -0.03 0.06 0.01 0.16 -0.10 -0.14 12 1 0.09 -0.09 -0.04 0.29 -0.03 -0.12 -0.21 -0.01 0.04 13 1 -0.10 0.04 0.15 -0.36 0.05 0.34 0.33 -0.05 -0.23 14 6 0.01 0.02 0.03 0.04 0.01 -0.03 0.03 0.01 0.03 15 1 -0.60 -0.03 0.04 -0.21 -0.03 0.10 -0.52 -0.04 0.06 16 1 0.65 -0.06 -0.12 0.10 0.11 -0.03 0.59 -0.06 -0.11 17 16 -0.05 0.01 -0.03 0.15 0.00 0.15 0.03 0.00 0.03 18 8 0.04 -0.03 -0.02 0.04 -0.04 -0.01 -0.13 0.08 0.09 19 8 0.09 0.00 0.07 -0.33 0.00 -0.29 -0.05 0.00 -0.05 28 29 30 A A A Frequencies -- 1104.0493 1131.3830 1150.4649 Red. masses -- 2.5043 1.3014 1.4232 Frc consts -- 1.7985 0.9815 1.1099 IR Inten -- 7.1127 20.6052 8.3801 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 0.01 0.01 -0.02 0.00 -0.09 0.03 -0.01 2 6 -0.09 0.00 -0.02 0.01 0.00 0.00 0.05 0.08 0.01 3 6 0.02 0.11 0.05 -0.01 -0.01 0.00 -0.02 -0.03 -0.01 4 6 -0.08 -0.03 -0.03 0.01 0.01 0.00 0.06 -0.04 0.01 5 6 0.02 -0.11 -0.01 0.01 0.03 0.00 -0.08 -0.06 -0.01 6 1 -0.12 -0.14 -0.02 -0.01 -0.05 -0.01 0.08 0.41 0.03 7 1 0.39 0.06 0.07 -0.18 -0.02 -0.03 0.46 0.13 0.06 8 1 0.43 0.02 0.11 -0.13 0.00 -0.02 0.40 0.00 0.04 9 1 -0.15 0.12 0.00 0.03 -0.01 0.00 0.27 -0.51 0.00 10 6 0.07 -0.07 0.02 0.01 0.02 -0.02 -0.03 -0.01 -0.01 11 6 0.12 -0.04 -0.12 0.03 -0.01 -0.09 -0.01 0.02 0.00 12 1 -0.09 -0.10 -0.01 0.68 -0.01 -0.34 0.15 0.03 -0.07 13 1 0.21 0.02 -0.04 -0.48 0.01 0.34 -0.07 0.02 0.08 14 6 0.04 -0.03 -0.02 0.00 0.00 0.01 -0.01 0.00 0.01 15 1 0.33 -0.01 0.03 -0.01 0.01 -0.01 -0.03 0.01 -0.03 16 1 -0.50 -0.01 0.11 -0.04 -0.03 0.01 0.12 0.02 -0.03 17 16 -0.02 0.00 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 18 8 -0.10 0.04 0.09 -0.04 -0.01 0.09 0.01 -0.01 0.00 19 8 0.05 0.00 0.05 0.02 0.00 0.02 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1156.8453 1199.9595 1236.7805 Red. masses -- 1.4209 1.1320 1.2294 Frc consts -- 1.1204 0.9604 1.1080 IR Inten -- 9.1061 54.9167 25.8603 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.03 0.04 0.01 2 6 0.01 -0.07 0.00 0.00 0.01 0.00 -0.07 0.00 -0.01 3 6 -0.02 0.07 0.01 0.02 0.00 0.02 0.06 0.02 0.02 4 6 0.03 -0.09 0.00 0.01 -0.01 -0.01 -0.04 -0.01 -0.01 5 6 -0.03 0.01 0.00 -0.01 -0.01 0.00 0.03 -0.05 0.00 6 1 0.23 0.59 0.07 0.03 0.08 0.01 0.22 0.50 0.06 7 1 -0.32 -0.10 -0.05 0.05 0.01 0.01 -0.30 -0.02 -0.04 8 1 0.40 -0.04 0.05 -0.20 -0.03 0.00 -0.37 -0.05 -0.04 9 1 -0.29 0.37 -0.01 0.04 -0.08 0.00 0.20 -0.28 0.01 10 6 0.00 0.09 0.00 -0.01 -0.01 0.00 0.01 -0.04 0.00 11 6 -0.04 -0.05 0.01 0.00 0.01 0.01 0.03 0.01 -0.01 12 1 0.03 0.00 -0.02 0.00 -0.02 0.01 -0.06 0.00 0.03 13 1 -0.15 -0.07 -0.03 -0.01 -0.01 -0.03 0.03 0.01 0.02 14 6 0.05 -0.03 0.00 0.06 0.06 -0.04 0.03 -0.02 0.01 15 1 0.14 -0.05 0.10 -0.34 -0.19 0.56 -0.26 0.07 -0.26 16 1 -0.02 -0.08 0.01 -0.37 -0.57 0.02 -0.26 0.33 0.09 17 16 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 18 8 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1245.9273 1265.1451 1268.5965 Red. masses -- 1.2916 1.2162 1.1287 Frc consts -- 1.1813 1.1469 1.0702 IR Inten -- 29.8429 18.3198 26.1509 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.00 0.04 0.00 0.01 0.02 0.00 0.00 2 6 -0.01 -0.01 0.00 -0.04 -0.03 0.00 -0.03 -0.01 0.00 3 6 -0.06 0.05 -0.02 0.01 0.02 0.00 0.01 -0.01 0.00 4 6 -0.08 -0.01 -0.01 -0.02 0.02 0.00 -0.01 0.02 0.00 5 6 0.04 -0.01 0.00 0.04 -0.02 0.00 0.02 -0.01 0.00 6 1 0.00 0.00 0.00 0.12 0.20 0.02 0.07 0.12 0.02 7 1 -0.29 -0.04 -0.04 0.13 -0.01 0.00 -0.04 -0.02 0.00 8 1 -0.07 -0.01 -0.01 -0.17 0.00 -0.03 0.01 0.02 0.00 9 1 0.34 -0.42 0.01 0.05 -0.03 0.00 0.02 -0.01 0.00 10 6 0.08 0.02 0.02 -0.03 -0.02 -0.02 -0.01 -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 -0.27 -0.11 0.10 0.50 -0.26 -0.21 0.05 0.67 -0.03 13 1 -0.27 -0.05 0.05 0.40 -0.03 -0.47 0.44 0.17 0.48 14 6 -0.02 0.00 0.00 -0.05 0.01 -0.01 -0.04 0.02 -0.01 15 1 0.45 -0.04 0.21 0.28 -0.01 0.09 0.14 -0.01 0.10 16 1 0.31 -0.26 -0.09 0.18 -0.11 -0.06 0.10 -0.13 -0.04 17 16 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 18 8 0.00 -0.01 0.00 -0.02 0.03 0.02 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1272.8688 1294.1250 1354.1259 Red. masses -- 1.8487 1.5701 4.1433 Frc consts -- 1.7647 1.5493 4.4762 IR Inten -- 24.4453 39.6195 5.3398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.01 -0.05 0.00 -0.16 0.09 -0.01 2 6 0.02 -0.04 0.00 -0.06 -0.01 -0.01 0.08 0.15 0.02 3 6 -0.04 0.12 0.00 0.05 0.00 0.00 0.25 -0.04 0.04 4 6 0.00 -0.06 0.00 0.05 0.03 0.01 0.14 -0.09 0.01 5 6 0.00 -0.02 0.00 0.02 -0.03 0.00 -0.12 -0.15 -0.02 6 1 -0.05 -0.08 -0.01 0.17 0.33 0.04 -0.22 -0.09 -0.03 7 1 0.63 0.05 0.08 0.39 0.04 0.05 -0.47 0.08 -0.05 8 1 -0.65 -0.12 -0.09 -0.34 -0.01 -0.04 -0.44 -0.15 -0.07 9 1 0.01 -0.04 0.00 -0.21 0.28 -0.01 -0.34 0.17 -0.03 10 6 0.05 0.16 0.01 -0.09 -0.03 0.00 0.20 0.03 0.02 11 6 -0.09 -0.09 0.00 0.12 0.05 -0.02 -0.09 -0.06 -0.02 12 1 0.01 0.14 -0.03 -0.27 -0.01 0.13 -0.01 -0.09 -0.03 13 1 -0.03 -0.03 0.08 -0.40 -0.02 0.16 0.07 -0.03 -0.07 14 6 0.09 -0.06 0.01 -0.10 0.02 -0.01 -0.20 0.07 -0.02 15 1 0.07 0.00 -0.10 0.30 0.01 0.08 0.17 0.05 0.03 16 1 -0.05 0.14 0.04 0.19 -0.09 -0.07 0.05 -0.03 -0.05 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.01 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.01 0.01 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1490.2004 1532.3523 1638.8131 Red. masses -- 4.9343 5.0442 10.4088 Frc consts -- 6.4560 6.9784 16.4706 IR Inten -- 14.7093 38.8997 4.0028 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.17 0.03 0.06 -0.18 -0.01 0.16 0.45 0.05 2 6 0.03 -0.18 -0.01 -0.21 0.02 -0.02 -0.15 -0.21 -0.03 3 6 0.23 0.11 0.04 0.25 -0.20 0.03 -0.13 -0.47 -0.05 4 6 0.04 -0.18 -0.01 -0.21 -0.07 -0.03 0.13 0.19 0.03 5 6 -0.24 0.13 -0.02 0.01 0.19 0.01 0.06 -0.33 -0.01 6 1 -0.13 -0.52 -0.05 0.16 0.15 0.03 -0.06 -0.12 -0.02 7 1 -0.04 -0.16 -0.01 0.46 0.10 0.06 0.10 -0.09 0.00 8 1 0.04 -0.15 0.00 0.49 0.01 0.06 -0.03 0.08 0.00 9 1 0.23 -0.47 0.00 0.20 -0.13 0.02 -0.11 0.02 -0.01 10 6 -0.26 0.04 -0.03 0.16 0.23 0.03 -0.04 0.38 0.02 11 6 0.07 0.02 0.01 -0.04 -0.06 -0.02 0.00 -0.03 0.00 12 1 0.02 0.08 0.00 -0.08 -0.06 0.03 -0.04 0.00 0.02 13 1 -0.07 -0.01 0.04 -0.15 -0.05 -0.03 -0.17 -0.03 -0.02 14 6 -0.08 0.00 -0.01 -0.09 0.06 -0.01 0.01 0.03 0.01 15 1 0.12 0.01 0.00 -0.13 0.03 -0.03 -0.23 -0.01 -0.04 16 1 -0.01 0.04 0.00 -0.08 0.01 0.02 -0.03 -0.04 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1649.9502 2652.9849 2655.3724 Red. masses -- 10.9574 1.0843 1.0856 Frc consts -- 17.5752 4.4962 4.5101 IR Inten -- 16.7964 67.7460 87.7280 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.47 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.47 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.08 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.13 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 0.14 0.06 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 -0.01 0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.37 0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.03 0.00 0.01 0.01 -0.02 0.03 -0.03 0.04 -0.06 12 1 0.02 0.07 -0.02 -0.12 -0.01 -0.30 0.28 0.01 0.68 13 1 -0.12 -0.02 0.01 -0.04 0.22 -0.04 0.09 -0.52 0.10 14 6 -0.03 0.01 -0.01 -0.01 -0.04 -0.07 0.00 -0.02 -0.03 15 1 0.00 0.00 -0.02 -0.04 0.51 0.15 -0.02 0.23 0.07 16 1 -0.04 0.02 0.03 0.16 -0.08 0.72 0.07 -0.03 0.31 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2720.0085 2734.2795 2747.4324 Red. masses -- 1.0458 1.0503 1.0696 Frc consts -- 4.5589 4.6264 4.7569 IR Inten -- 60.5088 89.7787 13.9355 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 6 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.48 -0.21 0.04 7 1 0.01 -0.06 0.00 0.00 0.01 0.00 -0.07 0.52 0.02 8 1 0.00 0.00 0.00 0.01 -0.12 -0.01 -0.04 0.34 0.02 9 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.33 -0.08 10 6 -0.01 -0.01 0.00 0.00 0.00 0.00 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 0.23 -0.03 0.54 -0.02 0.00 -0.04 0.01 0.00 0.02 13 1 -0.15 0.76 -0.19 0.01 -0.05 0.01 -0.01 0.03 -0.01 14 6 0.00 0.00 0.00 0.01 -0.06 0.02 0.00 0.00 0.00 15 1 0.00 0.06 0.02 -0.04 0.74 0.27 0.00 0.05 0.02 16 1 -0.01 0.00 -0.04 -0.12 0.03 -0.57 -0.01 0.00 -0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2752.1063 2757.7928 2766.7613 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8024 4.8671 IR Inten -- 64.7530 213.3220 135.8297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 2 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 5 6 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 6 1 0.15 -0.07 0.01 -0.53 0.23 -0.05 0.54 -0.23 0.05 7 1 -0.09 0.69 0.03 -0.04 0.31 0.01 0.04 -0.35 -0.01 8 1 0.04 -0.32 -0.02 -0.08 0.71 0.04 -0.06 0.48 0.03 9 1 0.48 0.36 0.09 0.15 0.11 0.03 0.41 0.31 0.07 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 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 13 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 0.06 0.02 16 1 0.01 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.04 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.066582620.916853181.08937 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 0.643984D-46 -46.191125 -106.358995 Total V=0 0.153439D+17 16.185936 37.269495 Vib (Bot) 0.843712D-60 -60.073806 -138.325049 Vib (Bot) 1 0.448362D+01 0.651629 1.500432 Vib (Bot) 2 0.176832D+01 0.247561 0.570029 Vib (Bot) 3 0.137953D+01 0.139732 0.321745 Vib (Bot) 4 0.829638D+00 -0.081111 -0.186766 Vib (Bot) 5 0.713302D+00 -0.146727 -0.337850 Vib (Bot) 6 0.642528D+00 -0.192108 -0.442345 Vib (Bot) 7 0.543958D+00 -0.264435 -0.608883 Vib (Bot) 8 0.524580D+00 -0.280188 -0.645158 Vib (Bot) 9 0.403779D+00 -0.393856 -0.906886 Vib (Bot) 10 0.386158D+00 -0.413235 -0.951508 Vib (Bot) 11 0.360349D+00 -0.443277 -1.020682 Vib (Bot) 12 0.278843D+00 -0.554640 -1.277105 Vib (Bot) 13 0.263818D+00 -0.578695 -1.332494 Vib (V=0) 0.201027D+03 2.303255 5.303441 Vib (V=0) 1 0.501142D+01 0.699961 1.611719 Vib (V=0) 2 0.233765D+01 0.368779 0.849145 Vib (V=0) 3 0.196735D+01 0.293881 0.676686 Vib (V=0) 4 0.146866D+01 0.166921 0.384349 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 13.700766 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003597 0.000021131 0.000001087 2 6 -0.000023591 0.000006233 -0.000000447 3 6 0.000016639 0.000002925 0.000000443 4 6 -0.000023152 -0.000008436 0.000000186 5 6 0.000007420 -0.000020677 -0.000001941 6 1 -0.000002127 -0.000002464 -0.000000668 7 1 0.000001759 0.000003222 -0.000001995 8 1 0.000003167 -0.000001976 -0.000003304 9 1 -0.000003467 0.000000958 0.000001837 10 6 0.000018396 -0.000005428 0.000004684 11 6 -0.000005839 0.000000873 -0.000014821 12 1 0.000004715 0.000001412 0.000008667 13 1 0.000002091 0.000001271 0.000000009 14 6 -0.000012710 -0.000008801 0.000002797 15 1 0.000002793 -0.000001417 0.000002063 16 1 0.000005377 -0.000000010 -0.000000521 17 16 0.000015640 0.000008229 0.000009623 18 8 0.000007963 0.000002887 0.000004764 19 8 -0.000011478 0.000000069 -0.000012464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023591 RMS 0.000008717 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025042 RMS 0.000005018 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= 69.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010426 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63830 0.00000 0.00000 -0.00005 -0.00005 2.63825 R2 2.64461 0.00002 0.00000 0.00008 0.00008 2.64469 R3 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R4 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R5 2.64710 0.00003 0.00000 0.00009 0.00009 2.64719 R6 2.65582 0.00002 0.00000 0.00008 0.00008 2.65590 R7 2.66181 0.00001 0.00000 -0.00003 -0.00003 2.66178 R8 2.80360 0.00000 0.00000 -0.00001 -0.00001 2.80359 R9 2.63730 0.00000 0.00000 -0.00005 -0.00005 2.63724 R10 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R11 2.05840 0.00000 0.00000 0.00000 0.00000 2.05841 R12 2.83888 0.00001 0.00000 0.00000 0.00000 2.83888 R13 2.09196 0.00001 0.00000 0.00005 0.00005 2.09201 R14 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 R15 2.70756 0.00000 0.00000 -0.00001 -0.00001 2.70755 R16 2.08985 0.00000 0.00000 0.00000 0.00000 2.08984 R17 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 R18 3.47978 0.00001 0.00000 0.00007 0.00007 3.47985 R19 3.17316 0.00000 0.00000 -0.00002 -0.00002 3.17314 R20 2.76842 -0.00002 0.00000 -0.00004 -0.00004 2.76838 A1 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A2 2.09518 0.00000 0.00000 0.00006 0.00006 2.09523 A3 2.09533 0.00000 0.00000 -0.00005 -0.00005 2.09528 A4 2.09137 0.00000 0.00000 0.00004 0.00004 2.09141 A5 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A6 2.09339 0.00000 0.00000 -0.00004 -0.00004 2.09334 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 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A11 2.09373 0.00000 0.00000 -0.00005 -0.00005 2.09368 A12 2.08983 0.00000 0.00000 0.00004 0.00004 2.08987 A13 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A14 2.09285 0.00000 0.00000 -0.00005 -0.00005 2.09280 A15 2.09219 0.00000 0.00000 0.00005 0.00005 2.09224 A16 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A17 2.10690 0.00000 0.00000 -0.00006 -0.00006 2.10684 A18 2.08051 0.00000 0.00000 0.00006 0.00006 2.08057 A19 1.96478 0.00000 0.00000 -0.00002 -0.00002 1.96476 A20 1.97786 0.00000 0.00000 0.00001 0.00001 1.97787 A21 1.90096 0.00000 0.00000 0.00009 0.00009 1.90105 A22 1.90226 0.00000 0.00000 -0.00002 -0.00002 1.90223 A23 1.91534 0.00000 0.00000 -0.00004 -0.00004 1.91530 A24 1.79468 0.00000 0.00000 -0.00002 -0.00002 1.79466 A25 1.96180 0.00000 0.00000 0.00005 0.00005 1.96184 A26 1.91812 0.00000 0.00000 0.00004 0.00004 1.91816 A27 1.98117 0.00000 0.00000 0.00000 0.00000 1.98117 A28 1.82831 0.00000 0.00000 -0.00002 -0.00002 1.82830 A29 1.87180 0.00000 0.00000 0.00000 0.00000 1.87180 A30 1.89519 -0.00001 0.00000 -0.00008 -0.00008 1.89511 A31 1.77641 0.00000 0.00000 0.00004 0.00004 1.77646 A32 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A33 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A34 2.08408 0.00000 0.00000 0.00005 0.00005 2.08414 D1 3.12616 0.00000 0.00000 -0.00007 -0.00007 3.12609 D2 -0.01324 0.00000 0.00000 -0.00005 -0.00005 -0.01328 D3 -0.00951 0.00000 0.00000 -0.00006 -0.00006 -0.00957 D4 3.13427 0.00000 0.00000 -0.00003 -0.00003 3.13424 D5 0.01089 0.00000 0.00000 -0.00001 -0.00001 0.01087 D6 -3.13217 0.00000 0.00000 -0.00004 -0.00004 -3.13221 D7 -3.13662 0.00000 0.00000 -0.00003 -0.00003 -3.13665 D8 0.00351 0.00000 0.00000 -0.00006 -0.00006 0.00345 D9 0.00046 0.00000 0.00000 0.00005 0.00005 0.00051 D10 3.10242 0.00000 0.00000 0.00010 0.00010 3.10252 D11 -3.13894 0.00000 0.00000 0.00008 0.00008 -3.13886 D12 -0.03698 0.00000 0.00000 0.00013 0.00013 -0.03685 D13 -0.01694 0.00000 0.00000 -0.00006 -0.00006 -0.01700 D14 3.13344 0.00000 0.00000 -0.00012 -0.00012 3.13333 D15 3.09365 0.00000 0.00000 -0.00009 -0.00009 3.09356 D16 -0.03915 0.00000 0.00000 -0.00014 -0.00014 -0.03930 D17 0.01456 0.00000 0.00000 0.00000 0.00000 0.01456 D18 -3.08801 0.00000 0.00000 -0.00004 -0.00004 -3.08805 D19 -3.09590 0.00000 0.00000 0.00003 0.00003 -3.09587 D20 0.08472 0.00000 0.00000 -0.00002 -0.00002 0.08471 D21 0.33659 0.00000 0.00000 0.00010 0.00010 0.33669 D22 -1.69225 0.00000 0.00000 0.00007 0.00007 -1.69218 D23 2.46489 0.00000 0.00000 0.00014 0.00014 2.46502 D24 -2.83640 0.00000 0.00000 0.00008 0.00008 -2.83632 D25 1.41795 0.00000 0.00000 0.00004 0.00004 1.41800 D26 -0.70810 0.00000 0.00000 0.00011 0.00011 -0.70799 D27 0.00430 0.00000 0.00000 0.00006 0.00006 0.00436 D28 -3.13583 0.00000 0.00000 0.00009 0.00009 -3.13574 D29 3.13712 0.00000 0.00000 0.00012 0.00012 3.13724 D30 -0.00301 0.00000 0.00000 0.00015 0.00015 -0.00286 D31 1.89261 0.00000 0.00000 -0.00019 -0.00019 1.89243 D32 -0.27622 0.00000 0.00000 -0.00015 -0.00015 -0.27637 D33 -2.26218 0.00000 0.00000 -0.00019 -0.00019 -2.26237 D34 -1.28828 0.00000 0.00000 -0.00014 -0.00014 -1.28842 D35 2.82607 0.00000 0.00000 -0.00010 -0.00010 2.82597 D36 0.84011 0.00000 0.00000 -0.00014 -0.00014 0.83997 D37 -1.10396 0.00000 0.00000 0.00026 0.00026 -1.10369 D38 1.05413 0.00000 0.00000 0.00027 0.00027 1.05441 D39 3.07642 0.00000 0.00000 0.00022 0.00022 3.07664 D40 0.41588 0.00000 0.00000 -0.00001 -0.00001 0.41588 D41 2.39850 0.00000 0.00000 0.00001 0.00001 2.39850 D42 2.59350 0.00000 0.00000 0.00005 0.00005 2.59355 D43 -1.70708 0.00000 0.00000 0.00007 0.00007 -1.70701 D44 -1.72289 0.00000 0.00000 -0.00001 -0.00001 -1.72290 D45 0.25973 0.00000 0.00000 0.00000 0.00000 0.25973 D46 0.46584 0.00000 0.00000 -0.00017 -0.00017 0.46567 D47 -1.43317 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 0.000333 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-7.538449D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0895 -DE/DX = 0.0 ! ! R5 R(2,10) 1.4008 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4054 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4086 -DE/DX = 0.0 ! ! R8 R(3,14) 1.4836 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3956 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0884 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0893 -DE/DX = 0.0 ! ! R12 R(10,11) 1.5023 -DE/DX = 0.0 ! ! R13 R(11,12) 1.107 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1088 -DE/DX = 0.0 ! ! R15 R(11,18) 1.4328 -DE/DX = 0.0 ! ! R16 R(14,15) 1.1059 -DE/DX = 0.0 ! ! R17 R(14,16) 1.1129 -DE/DX = 0.0 ! ! R18 R(14,17) 1.8414 -DE/DX = 0.0 ! ! R19 R(17,18) 1.6792 -DE/DX = 0.0 ! ! R20 R(17,19) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.9005 -DE/DX = 0.0 ! ! A2 A(2,1,6) 120.0448 -DE/DX = 0.0 ! ! A3 A(5,1,6) 120.0538 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.8266 -DE/DX = 0.0 ! ! A5 A(1,2,10) 120.2311 -DE/DX = 0.0 ! ! A6 A(7,2,10) 119.9422 -DE/DX = 0.0 ! ! A7 A(4,3,10) 119.3052 -DE/DX = 0.0 ! ! A8 A(4,3,14) 120.1269 -DE/DX = 0.0 ! ! A9 A(10,3,14) 120.5438 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.2978 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.962 -DE/DX = 0.0 ! ! A12 A(5,4,8) 119.7383 -DE/DX = 0.0 ! ! A13 A(1,5,4) 120.2149 -DE/DX = 0.0 ! ! A14 A(1,5,9) 119.9115 -DE/DX = 0.0 ! ! A15 A(4,5,9) 119.8736 -DE/DX = 0.0 ! ! A16 A(2,10,3) 120.0405 -DE/DX = 0.0 ! ! A17 A(2,10,11) 120.7165 -DE/DX = 0.0 ! ! A18 A(3,10,11) 119.2046 -DE/DX = 0.0 ! ! A19 A(10,11,12) 112.5737 -DE/DX = 0.0 ! ! A20 A(10,11,13) 113.3231 -DE/DX = 0.0 ! ! A21 A(10,11,18) 108.917 -DE/DX = 0.0 ! ! A22 A(12,11,13) 108.9913 -DE/DX = 0.0 ! ! A23 A(12,11,18) 109.7409 -DE/DX = 0.0 ! ! A24 A(13,11,18) 102.8278 -DE/DX = 0.0 ! ! A25 A(3,14,15) 112.4028 -DE/DX = 0.0 ! ! A26 A(3,14,16) 109.9 -DE/DX = 0.0 ! ! A27 A(3,14,17) 113.5125 -DE/DX = 0.0 ! ! A28 A(15,14,16) 104.7547 -DE/DX = 0.0 ! ! A29 A(15,14,17) 107.2465 -DE/DX = 0.0 ! ! A30 A(16,14,17) 108.5863 -DE/DX = 0.0 ! ! A31 A(14,17,18) 101.781 -DE/DX = 0.0 ! ! A32 A(14,17,19) 103.24 -DE/DX = 0.0 ! ! A33 A(18,17,19) 109.5521 -DE/DX = 0.0 ! ! A34 A(11,18,17) 119.409 -DE/DX = 0.0 ! ! D1 D(5,1,2,7) 179.1159 -DE/DX = 0.0 ! ! D2 D(5,1,2,10) -0.7586 -DE/DX = 0.0 ! ! D3 D(6,1,2,7) -0.5452 -DE/DX = 0.0 ! ! D4 D(6,1,2,10) 179.5803 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) -179.4602 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) -179.7153 -DE/DX = 0.0 ! ! D8 D(6,1,5,9) 0.2009 -DE/DX = 0.0 ! ! D9 D(1,2,10,3) 0.0264 -DE/DX = 0.0 ! ! D10 D(1,2,10,11) 177.7558 -DE/DX = 0.0 ! ! D11 D(7,2,10,3) -179.848 -DE/DX = 0.0 ! ! D12 D(7,2,10,11) -2.1186 -DE/DX = 0.0 ! ! D13 D(10,3,4,5) -0.9705 -DE/DX = 0.0 ! ! D14 D(10,3,4,8) 179.533 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 177.2531 -DE/DX = 0.0 ! ! D16 D(14,3,4,8) -2.2434 -DE/DX = 0.0 ! ! D17 D(4,3,10,2) 0.8339 -DE/DX = 0.0 ! ! D18 D(4,3,10,11) -176.9298 -DE/DX = 0.0 ! ! D19 D(14,3,10,2) -177.3821 -DE/DX = 0.0 ! ! D20 D(14,3,10,11) 4.8542 -DE/DX = 0.0 ! ! D21 D(4,3,14,15) 19.2849 -DE/DX = 0.0 ! ! D22 D(4,3,14,16) -96.9588 -DE/DX = 0.0 ! ! D23 D(4,3,14,17) 141.2276 -DE/DX = 0.0 ! ! D24 D(10,3,14,15) -162.5137 -DE/DX = 0.0 ! ! D25 D(10,3,14,16) 81.2426 -DE/DX = 0.0 ! ! D26 D(10,3,14,17) -40.571 -DE/DX = 0.0 ! ! D27 D(3,4,5,1) 0.2461 -DE/DX = 0.0 ! ! D28 D(3,4,5,9) -179.6701 -DE/DX = 0.0 ! ! D29 D(8,4,5,1) 179.7437 -DE/DX = 0.0 ! ! D30 D(8,4,5,9) -0.1725 -DE/DX = 0.0 ! ! D31 D(2,10,11,12) 108.4387 -DE/DX = 0.0 ! ! D32 D(2,10,11,13) -15.8263 -DE/DX = 0.0 ! ! D33 D(2,10,11,18) -129.6134 -DE/DX = 0.0 ! ! D34 D(3,10,11,12) -73.8131 -DE/DX = 0.0 ! ! D35 D(3,10,11,13) 161.9219 -DE/DX = 0.0 ! ! D36 D(3,10,11,18) 48.1348 -DE/DX = 0.0 ! ! D37 D(10,11,18,17) -63.2521 -DE/DX = 0.0 ! ! D38 D(12,11,18,17) 60.3973 -DE/DX = 0.0 ! ! D39 D(13,11,18,17) 176.2658 -DE/DX = 0.0 ! ! D40 D(3,14,17,18) 23.8284 -DE/DX = 0.0 ! ! D41 D(3,14,17,19) 137.4237 -DE/DX = 0.0 ! ! D42 D(15,14,17,18) 148.5964 -DE/DX = 0.0 ! ! D43 D(15,14,17,19) -97.8083 -DE/DX = 0.0 ! ! D44 D(16,14,17,18) -98.7141 -DE/DX = 0.0 ! ! D45 D(16,14,17,19) 14.8811 -DE/DX = 0.0 ! ! D46 D(14,17,18,11) 26.6904 -DE/DX = 0.0 ! ! 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