Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8716. 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 19-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experi ment\Tutorial\Method 3\Exo_Product_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.76813 -1.13405 -0.4316 C -1.61013 -1.55092 0.14701 C -0.63531 -0.60061 0.65494 C -0.9316 0.80544 0.52231 C -2.16974 1.19725 -0.1218 C -3.05762 0.27011 -0.57212 H 1.18743 -0.47992 1.82526 H -3.50431 -1.8473 -0.80325 H -1.38361 -2.61027 0.25772 C 0.61659 -1.03037 1.08304 C 0.04727 1.74999 0.82266 H -2.36802 2.26434 -0.22651 H -3.9939 0.55816 -1.04434 H -0.05946 2.78593 0.51696 H 0.8097 1.5913 1.5797 H 0.86018 -2.08556 1.10982 O 1.37343 1.20073 -0.49838 O 3.20546 -0.64362 -0.14602 S 1.9199 -0.17424 -0.56884 Add virtual bond connecting atoms O17 and C11 Dist= 3.69D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.36 estimate D2E/DX2 ! ! R2 R(1,6) 1.4406 estimate D2E/DX2 ! ! R3 R(1,8) 1.0903 estimate D2E/DX2 ! ! R4 R(2,3) 1.453 estimate D2E/DX2 ! ! R5 R(2,9) 1.0889 estimate D2E/DX2 ! ! R6 R(3,4) 1.443 estimate D2E/DX2 ! ! R7 R(3,10) 1.3911 estimate D2E/DX2 ! ! R8 R(4,5) 1.4496 estimate D2E/DX2 ! ! R9 R(4,11) 1.393 estimate D2E/DX2 ! ! R10 R(5,6) 1.3604 estimate D2E/DX2 ! ! R11 R(5,12) 1.0904 estimate D2E/DX2 ! ! R12 R(6,13) 1.0875 estimate D2E/DX2 ! ! R13 R(7,10) 1.0862 estimate D2E/DX2 ! ! R14 R(10,16) 1.0833 estimate D2E/DX2 ! ! R15 R(11,14) 1.0854 estimate D2E/DX2 ! ! R16 R(11,15) 1.0861 estimate D2E/DX2 ! ! R17 R(11,17) 1.9508 estimate D2E/DX2 ! ! R18 R(17,19) 1.4813 estimate D2E/DX2 ! ! R19 R(18,19) 1.4324 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.7569 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.2934 estimate D2E/DX2 ! ! A3 A(6,1,8) 117.9497 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.2981 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.2372 estimate D2E/DX2 ! ! A6 A(3,2,9) 117.4609 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.864 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.6151 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.9352 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.6568 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.7734 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.8449 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.3541 estimate D2E/DX2 ! ! A14 A(4,5,12) 117.5481 estimate D2E/DX2 ! ! A15 A(6,5,12) 121.0964 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0564 estimate D2E/DX2 ! ! A17 A(1,6,13) 118.2659 estimate D2E/DX2 ! ! A18 A(5,6,13) 121.6776 estimate D2E/DX2 ! ! A19 A(3,10,7) 121.7822 estimate D2E/DX2 ! ! A20 A(3,10,16) 120.7231 estimate D2E/DX2 ! ! A21 A(7,10,16) 111.013 estimate D2E/DX2 ! ! A22 A(4,11,14) 121.1539 estimate D2E/DX2 ! ! A23 A(4,11,15) 122.9906 estimate D2E/DX2 ! ! A24 A(4,11,17) 98.093 estimate D2E/DX2 ! ! A25 A(14,11,15) 113.8794 estimate D2E/DX2 ! ! A26 A(14,11,17) 98.3287 estimate D2E/DX2 ! ! A27 A(15,11,17) 87.3435 estimate D2E/DX2 ! ! A28 A(11,17,19) 122.9811 estimate D2E/DX2 ! ! A29 A(17,19,18) 128.407 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.6899 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.9662 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.3491 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.0728 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.1191 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.7733 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.9187 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.1889 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.2161 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -171.5232 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.5188 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 9.1742 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.7831 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -171.1136 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 170.4947 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 0.1642 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -153.4945 estimate D2E/DX2 ! ! D18 D(2,3,10,16) -4.2979 estimate D2E/DX2 ! ! D19 D(4,3,10,7) 35.4672 estimate D2E/DX2 ! ! D20 D(4,3,10,16) -175.3362 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 1.3697 estimate D2E/DX2 ! ! D22 D(3,4,5,12) -179.0543 estimate D2E/DX2 ! ! D23 D(11,4,5,6) 171.5928 estimate D2E/DX2 ! ! D24 D(11,4,5,12) -8.8311 estimate D2E/DX2 ! ! D25 D(3,4,11,14) 165.5083 estimate D2E/DX2 ! ! D26 D(3,4,11,15) -31.4712 estimate D2E/DX2 ! ! D27 D(3,4,11,17) 60.6204 estimate D2E/DX2 ! ! D28 D(5,4,11,14) -4.6067 estimate D2E/DX2 ! ! D29 D(5,4,11,15) 158.4139 estimate D2E/DX2 ! ! D30 D(5,4,11,17) -109.4945 estimate D2E/DX2 ! ! D31 D(4,5,6,1) -0.924 estimate D2E/DX2 ! ! D32 D(4,5,6,13) 179.1873 estimate D2E/DX2 ! ! D33 D(12,5,6,1) 179.5149 estimate D2E/DX2 ! ! D34 D(12,5,6,13) -0.3738 estimate D2E/DX2 ! ! D35 D(4,11,17,19) -56.6108 estimate D2E/DX2 ! ! D36 D(14,11,17,19) -179.9045 estimate D2E/DX2 ! ! D37 D(15,11,17,19) 66.3437 estimate D2E/DX2 ! ! D38 D(11,17,19,18) -104.4756 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.768132 -1.134050 -0.431596 2 6 0 -1.610133 -1.550924 0.147014 3 6 0 -0.635313 -0.600613 0.654939 4 6 0 -0.931603 0.805442 0.522314 5 6 0 -2.169740 1.197246 -0.121795 6 6 0 -3.057616 0.270105 -0.572122 7 1 0 1.187430 -0.479915 1.825259 8 1 0 -3.504314 -1.847296 -0.803249 9 1 0 -1.383608 -2.610268 0.257716 10 6 0 0.616587 -1.030370 1.083042 11 6 0 0.047270 1.749985 0.822663 12 1 0 -2.368023 2.264337 -0.226510 13 1 0 -3.993902 0.558158 -1.044343 14 1 0 -0.059463 2.785930 0.516960 15 1 0 0.809703 1.591297 1.579696 16 1 0 0.860179 -2.085556 1.109816 17 8 0 1.373431 1.200729 -0.498379 18 8 0 3.205462 -0.643624 -0.146022 19 16 0 1.919904 -0.174238 -0.568836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359976 0.000000 3 C 2.452352 1.453049 0.000000 4 C 2.836267 2.480668 1.443041 0.000000 5 C 2.426724 2.817420 2.487987 1.449610 0.000000 6 C 1.440555 2.434853 2.851558 2.450369 1.360408 7 H 4.600843 3.433646 2.169472 2.800019 4.227822 8 H 1.090326 2.139803 3.451333 3.925937 3.393332 9 H 2.138055 1.088934 2.180927 3.455632 3.906302 10 C 3.709609 2.470912 1.391121 2.466073 3.765305 11 C 4.221056 3.754928 2.453439 1.393041 2.472378 12 H 3.428000 3.907702 3.462250 2.180003 1.090397 13 H 2.177507 3.398516 3.938328 3.448658 2.141751 14 H 4.858281 4.620578 3.437923 2.164022 2.717571 15 H 4.926836 4.216840 2.783472 2.183523 3.453611 16 H 4.055361 2.704674 2.156030 3.451595 4.634012 17 O 4.754808 4.109718 2.934285 2.551715 3.563129 18 O 6.000491 4.909075 3.923639 4.434160 5.681741 19 S 4.787249 3.856017 2.865058 3.206474 4.336589 6 7 8 9 10 6 C 0.000000 7 H 4.932584 0.000000 8 H 2.176315 5.548986 0.000000 9 H 3.433290 3.688608 2.491017 0.000000 10 C 4.234450 1.086162 4.605137 2.679183 0.000000 11 C 3.711575 2.697706 5.310157 4.623676 2.849964 12 H 2.138211 4.937805 4.304569 4.996531 4.634427 13 H 1.087474 6.013187 2.466583 4.306729 5.320319 14 H 4.062560 3.732577 5.922561 5.562330 3.916840 15 H 4.618661 2.119646 6.009417 4.920507 2.675275 16 H 4.871054 1.788025 4.771308 2.456823 1.083269 17 O 4.528319 2.873753 5.759844 4.764099 2.837518 18 O 6.343706 2.825810 6.848494 5.009018 2.891789 19 S 4.997315 2.522231 5.681216 4.186959 2.271629 11 12 13 14 15 11 C 0.000000 12 H 2.683088 0.000000 13 H 4.608387 2.494670 0.000000 14 H 1.085370 2.480777 4.783351 0.000000 15 H 1.086087 3.716626 5.570240 1.819892 0.000000 16 H 3.931241 5.579303 5.932262 4.992854 3.707099 17 O 1.950779 3.899186 5.433161 2.365790 2.188316 18 O 4.079447 6.287006 7.354053 4.781330 3.703058 19 S 3.024180 4.944710 5.977927 3.722827 2.994303 16 17 18 19 16 H 0.000000 17 O 3.694508 0.000000 18 O 3.025996 2.623382 0.000000 19 S 2.755726 1.481260 1.432395 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.724719 -1.130599 -0.437636 2 6 0 -1.564440 -1.549901 0.134618 3 6 0 -0.585769 -0.601666 0.639004 4 6 0 -0.880740 0.804986 0.509816 5 6 0 -2.121517 1.199422 -0.127572 6 6 0 -3.012926 0.274155 -0.574762 7 1 0 1.242946 -0.485155 1.800398 8 1 0 -3.463744 -1.842294 -0.806611 9 1 0 -1.338856 -2.609715 0.242715 10 6 0 0.667642 -1.033772 1.060268 11 6 0 0.100942 1.747738 0.806601 12 1 0 -2.318820 2.266935 -0.229812 13 1 0 -3.951146 0.564177 -1.041912 14 1 0 -0.005856 2.784259 0.502876 15 1 0 0.866911 1.586925 1.559605 16 1 0 0.909881 -2.089333 1.084358 17 8 0 1.419736 1.198479 -0.521794 18 8 0 3.250906 -0.648925 -0.181136 19 16 0 1.963920 -0.177151 -0.596887 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0508697 0.6980866 0.5957164 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.148972507494 -2.136522684349 -0.827012289046 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 -2.956363745096 -2.928888769636 0.254390860222 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 -1.106943688873 -1.136983764762 1.207543428645 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.664357912169 1.521203517143 0.963411718388 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 -4.009086329913 2.266579247607 -0.241076662229 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.693604808003 0.518077046375 -1.086143586667 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 2.348826729939 -0.916809472737 3.402259794167 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -6.545526612985 -3.481431585313 -1.524273635091 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.530070254172 -4.931646192327 0.458663939818 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.261659620531 -1.953545054898 2.003615642391 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.190752804791 3.302747029902 1.524254410520 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -4.381933992615 4.283885900857 -0.434281530423 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.466583380631 1.066140020306 -1.968929254277 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.011066436942 5.261486233966 0.950298672642 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 H15 Shell 15 S 6 bf 39 - 39 1.638224336759 2.998853830939 2.947226425634 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 1.719426036958 -3.948268071675 2.049140214912 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 O17 Shell 17 SP 6 bf 41 - 44 2.682913056366 2.264796908313 -0.986047700395 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 O18 Shell 18 SP 6 bf 45 - 48 6.143322028135 -1.226290407354 -0.342296689810 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 S19 Shell 19 SPD 6 bf 49 - 57 3.711270143440 -0.334766379748 -1.127953164943 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 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 338.2732070005 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) = -0.611010011511E-02 A.U. after 22 cycles NFock= 21 Conv=0.70D-08 -V/T= 0.9998 ********************************************************************** 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 -- -1.15859 -1.10365 -1.07145 -1.01678 -0.99020 Alpha occ. eigenvalues -- -0.90462 -0.85252 -0.77846 -0.75466 -0.71648 Alpha occ. eigenvalues -- -0.63754 -0.61382 -0.59143 -0.56994 -0.54748 Alpha occ. eigenvalues -- -0.53905 -0.53105 -0.51595 -0.51403 -0.49636 Alpha occ. eigenvalues -- -0.48016 -0.45992 -0.44714 -0.43880 -0.42555 Alpha occ. eigenvalues -- -0.39965 -0.37497 -0.34365 -0.30875 Alpha virt. eigenvalues -- -0.03849 -0.01493 0.01864 0.02893 0.04307 Alpha virt. eigenvalues -- 0.08779 0.10056 0.13969 0.14062 0.15986 Alpha virt. eigenvalues -- 0.16683 0.17497 0.18026 0.18738 0.19906 Alpha virt. eigenvalues -- 0.20225 0.20271 0.20861 0.21192 0.21875 Alpha virt. eigenvalues -- 0.22192 0.22312 0.23679 0.27020 0.27962 Alpha virt. eigenvalues -- 0.28595 0.29228 0.32157 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15859 -1.10365 -1.07145 -1.01678 -0.99020 1 1 C 1S 0.01308 0.29676 -0.17350 0.36935 -0.13097 2 1PX 0.00740 0.08437 -0.03298 0.01584 -0.09691 3 1PY 0.00351 0.06753 -0.03451 0.05864 0.10569 4 1PZ 0.00320 0.04156 -0.01714 0.00853 -0.04688 5 2 C 1S 0.02811 0.31868 -0.14120 0.15666 -0.36786 6 1PX 0.01184 -0.00890 0.03624 -0.15476 -0.05594 7 1PY 0.01195 0.11755 -0.03998 0.01330 -0.01561 8 1PZ 0.00368 -0.00548 0.01540 -0.07449 -0.02547 9 3 C 1S 0.08255 0.39445 -0.05564 -0.25140 -0.33576 10 1PX 0.03154 -0.04961 0.06452 -0.14025 -0.04422 11 1PY 0.00999 0.05075 0.01621 -0.08375 0.18381 12 1PZ -0.00287 -0.03859 0.01953 -0.05676 -0.00390 13 4 C 1S 0.05973 0.39933 -0.04083 -0.30683 0.24934 14 1PX 0.02341 -0.01692 0.07417 -0.16891 -0.06141 15 1PY -0.01497 -0.06448 0.02721 -0.03311 0.20822 16 1PZ 0.00162 -0.02733 0.01925 -0.06661 -0.04299 17 5 C 1S 0.01840 0.32311 -0.13472 0.10171 0.39968 18 1PX 0.00905 0.03802 0.02093 -0.14142 0.01592 19 1PY -0.00720 -0.10609 0.05290 -0.08606 0.00235 20 1PZ 0.00320 0.01708 0.00731 -0.06819 0.00703 21 6 C 1S 0.01142 0.29157 -0.16866 0.33947 0.21350 22 1PX 0.00693 0.10428 -0.04344 0.03286 0.05328 23 1PY -0.00127 -0.02198 0.01780 -0.06611 0.13069 24 1PZ 0.00304 0.05138 -0.02235 0.01665 0.02692 25 7 H 1S 0.06141 0.06190 0.01420 -0.12511 -0.10001 26 8 H 1S 0.00268 0.08510 -0.05618 0.14310 -0.05386 27 9 H 1S 0.01025 0.09566 -0.04277 0.04417 -0.16919 28 10 C 1S 0.11055 0.16991 0.01454 -0.26952 -0.31293 29 1PX 0.01710 -0.09439 0.00777 0.06919 0.10792 30 1PY 0.03211 0.04388 0.02257 -0.05915 0.01227 31 1PZ -0.03209 -0.03041 -0.00253 0.00942 0.03453 32 11 C 1S 0.04850 0.20750 0.06218 -0.36799 0.27803 33 1PX 0.00748 -0.05945 0.03715 0.05987 -0.08319 34 1PY -0.02917 -0.07859 -0.01887 0.08048 -0.00350 35 1PZ -0.00485 -0.02473 -0.01524 -0.00363 -0.03119 36 12 H 1S 0.00518 0.09994 -0.03945 0.01824 0.18395 37 13 H 1S 0.00221 0.08239 -0.05376 0.12937 0.08687 38 14 H 1S 0.01151 0.07054 0.02066 -0.13332 0.13664 39 15 H 1S 0.03444 0.07987 0.04230 -0.15983 0.08471 40 16 H 1S 0.04033 0.05238 -0.00562 -0.09025 -0.14041 41 17 O 1S 0.36120 0.12781 0.62426 0.21500 0.04905 42 1PX 0.09513 -0.02980 0.04228 0.08178 -0.02016 43 1PY -0.19583 -0.02884 -0.18004 -0.07599 0.01721 44 1PZ 0.01849 0.02159 0.00429 -0.05608 0.01894 45 18 O 1S 0.50727 -0.21023 -0.47113 -0.06655 0.05781 46 1PX -0.24943 0.06744 0.12544 0.01507 -0.00534 47 1PY 0.11518 -0.02444 -0.01868 0.01360 0.01148 48 1PZ -0.06542 0.02807 0.04746 -0.00652 -0.01007 49 19 S 1S 0.61907 -0.04488 0.06804 0.05594 -0.00854 50 1PX 0.16877 -0.13742 -0.28634 -0.01370 0.04537 51 1PY 0.09324 0.06723 0.31447 0.12052 0.02396 52 1PZ 0.12765 -0.00305 -0.03606 -0.04785 -0.01802 53 1D 0 -0.05311 0.00555 -0.01087 -0.01352 -0.00406 54 1D+1 0.02843 -0.01450 -0.02610 0.00186 0.00578 55 1D-1 -0.00946 0.00562 0.01435 0.00157 0.00253 56 1D+2 0.01467 -0.01880 -0.06938 -0.02403 0.00321 57 1D-2 -0.07127 0.00766 -0.01060 -0.01334 -0.00745 6 7 8 9 10 O O O O O Eigenvalues -- -0.90462 -0.85252 -0.77846 -0.75466 -0.71648 1 1 C 1S 0.32404 0.24476 0.11906 0.14703 -0.19682 2 1PX 0.07407 -0.18255 -0.15201 0.00705 0.05674 3 1PY -0.15182 0.09870 0.16162 -0.12997 0.13125 4 1PZ 0.03645 -0.09220 -0.07342 0.00048 0.02725 5 2 C 1S 0.25656 -0.21127 -0.30669 -0.02507 0.12918 6 1PX -0.18417 -0.10167 -0.04013 -0.16721 0.19436 7 1PY -0.03677 -0.05145 0.19136 -0.06310 0.04311 8 1PZ -0.08868 -0.05598 -0.01546 -0.09074 0.09286 9 3 C 1S -0.16468 -0.15261 0.17876 -0.18222 0.12948 10 1PX -0.13693 0.24567 -0.01465 0.04889 -0.11422 11 1PY 0.03172 -0.04286 0.32655 0.08047 -0.10641 12 1PZ -0.05161 0.10196 0.00484 -0.00228 -0.07665 13 4 C 1S 0.07260 -0.21904 0.23564 0.13362 -0.15699 14 1PX 0.15339 0.17418 0.10809 -0.08226 0.12125 15 1PY 0.13857 0.10005 -0.27051 0.11611 -0.06864 16 1PZ 0.06000 0.07430 0.06373 -0.03115 0.06788 17 5 C 1S -0.29938 -0.15063 -0.28478 0.08670 -0.10763 18 1PX 0.12551 -0.17166 0.07456 0.15359 -0.19831 19 1PY 0.04471 -0.02376 -0.18228 0.07188 -0.06738 20 1PZ 0.05894 -0.09043 0.04059 0.08039 -0.09947 21 6 C 1S -0.22034 0.32778 0.09191 -0.17395 0.19006 22 1PX -0.04076 -0.12210 -0.06492 0.05409 -0.07155 23 1PY -0.21290 -0.11893 -0.23393 -0.06245 0.11023 24 1PZ -0.02211 -0.06315 -0.03180 0.02703 -0.03601 25 7 H 1S -0.12240 0.21653 -0.07038 0.09835 -0.18185 26 8 H 1S 0.16539 0.16271 0.06718 0.11427 -0.17276 27 9 H 1S 0.10825 -0.07897 -0.25570 -0.00079 0.06298 28 10 C 1S -0.31427 0.35234 -0.16229 0.09720 -0.25020 29 1PX 0.04325 0.08143 -0.06362 0.16781 -0.10449 30 1PY 0.00083 0.00675 0.15039 0.00606 0.03715 31 1PZ 0.01021 0.05164 -0.02921 0.00323 -0.12393 32 11 C 1S 0.39593 0.24259 -0.14863 -0.08521 0.20791 33 1PX -0.00473 0.10090 -0.04518 -0.15324 0.10610 34 1PY 0.01540 0.04266 -0.18465 -0.05131 0.09443 35 1PZ 0.00564 0.05574 0.00596 0.00066 0.11207 36 12 H 1S -0.12464 -0.05636 -0.24760 0.06033 -0.06232 37 13 H 1S -0.10525 0.20515 0.04641 -0.12337 0.15215 38 14 H 1S 0.18748 0.11938 -0.17424 -0.06390 0.12759 39 15 H 1S 0.17531 0.18002 -0.07631 -0.09497 0.17476 40 16 H 1S -0.13898 0.16972 -0.16997 0.06588 -0.15661 41 17 O 1S 0.06355 -0.05960 -0.06084 -0.40755 -0.29200 42 1PX -0.04662 -0.05359 0.01727 0.09579 0.05911 43 1PY 0.05189 0.02640 -0.05646 -0.25342 -0.15813 44 1PZ 0.04813 0.07504 -0.02703 -0.05214 0.01966 45 18 O 1S 0.08452 -0.05302 -0.00735 -0.41137 -0.28680 46 1PX 0.00651 -0.01570 -0.00138 -0.17968 -0.15031 47 1PY 0.00836 -0.01561 0.01023 0.04677 0.06707 48 1PZ -0.00924 0.02671 -0.01300 -0.03614 -0.07087 49 19 S 1S -0.05027 0.01536 0.02663 0.41596 0.31214 50 1PX 0.05226 -0.05086 0.00097 -0.08717 -0.00859 51 1PY 0.01522 -0.05921 0.02053 -0.02566 0.00586 52 1PZ -0.01712 0.07357 -0.02358 0.00646 -0.04270 53 1D 0 -0.00303 0.01316 -0.00396 0.00768 -0.00147 54 1D+1 0.00595 -0.00847 0.00075 -0.00747 -0.00127 55 1D-1 0.00483 0.00119 0.00073 -0.00363 0.00705 56 1D+2 0.00766 0.00549 0.00077 -0.01258 0.00072 57 1D-2 -0.00616 0.01129 -0.00491 0.00657 0.00087 11 12 13 14 15 O O O O O Eigenvalues -- -0.63754 -0.61382 -0.59143 -0.56994 -0.54748 1 1 C 1S -0.02467 -0.02742 -0.18175 -0.00605 -0.03741 2 1PX 0.26246 0.13677 0.12616 -0.01822 -0.18591 3 1PY 0.19226 -0.26555 0.13579 0.02592 -0.11328 4 1PZ 0.13492 0.07240 0.06274 0.07643 -0.02356 5 2 C 1S -0.02163 0.07738 0.17777 0.00803 0.00589 6 1PX -0.12354 -0.21515 0.05188 -0.04964 0.06415 7 1PY 0.25710 -0.16988 -0.20987 -0.01398 -0.10070 8 1PZ -0.05321 -0.09672 0.02542 0.10032 0.12756 9 3 C 1S -0.10148 -0.03603 -0.21867 -0.00427 0.03222 10 1PX -0.15246 0.06616 -0.14042 -0.08231 -0.18881 11 1PY 0.06377 0.26592 0.03568 -0.01370 0.10008 12 1PZ -0.05782 0.06025 -0.05707 0.21437 0.08084 13 4 C 1S -0.09643 -0.01984 0.20713 0.02397 0.08497 14 1PX -0.14589 0.17781 0.12206 -0.10968 -0.16647 15 1PY -0.13850 -0.20393 0.14276 0.02848 -0.15648 16 1PZ -0.05948 0.11390 0.03390 0.23755 0.05093 17 5 C 1S -0.00016 0.07901 -0.17226 -0.00596 0.00860 18 1PX 0.00857 -0.25433 0.03769 -0.04361 0.06220 19 1PY -0.28028 0.05274 -0.23836 -0.03186 -0.00227 20 1PZ 0.00911 -0.11642 0.01157 0.11105 0.10728 21 6 C 1S -0.04963 -0.02510 0.19313 0.01277 -0.01187 22 1PX 0.32853 0.02093 -0.12250 -0.01743 -0.16905 23 1PY -0.05902 0.31044 0.03850 -0.01216 0.03724 24 1PZ 0.16679 0.01754 -0.06441 0.07945 -0.02179 25 7 H 1S 0.17580 0.13605 0.10251 0.12441 0.10520 26 8 H 1S -0.24348 0.02265 -0.22860 -0.02470 0.13226 27 9 H 1S -0.18891 0.10366 0.24238 0.01430 0.09230 28 10 C 1S 0.07436 -0.05689 0.02511 0.05144 -0.01406 29 1PX 0.24955 0.07361 0.27872 -0.04887 0.10255 30 1PY -0.01668 0.29109 -0.16478 -0.01943 -0.04294 31 1PZ 0.11572 0.07904 0.10934 0.26549 0.18593 32 11 C 1S 0.05119 -0.05273 -0.01473 0.05364 -0.04108 33 1PX 0.23595 0.18666 -0.21180 -0.08682 0.13396 34 1PY 0.12758 -0.27740 -0.26766 0.03805 0.03884 35 1PZ 0.09036 0.15551 -0.08607 0.30390 0.07102 36 12 H 1S -0.18065 0.10414 -0.26054 -0.02698 -0.01224 37 13 H 1S -0.26451 0.02384 0.19641 -0.00857 0.11223 38 14 H 1S 0.07093 -0.24161 -0.16165 -0.00488 -0.01321 39 15 H 1S 0.17722 0.17287 -0.12347 0.13103 0.08677 40 16 H 1S 0.08056 -0.19121 0.16725 0.03209 0.04389 41 17 O 1S 0.01702 -0.03710 0.02107 -0.13517 0.19072 42 1PX -0.02140 -0.03541 -0.05629 0.43688 0.09580 43 1PY 0.06368 -0.04574 -0.03327 -0.16002 0.43208 44 1PZ 0.11923 0.15433 -0.01894 -0.24322 0.05224 45 18 O 1S -0.05077 0.04191 0.02764 0.11210 -0.30505 46 1PX -0.05542 0.02669 0.00736 0.29351 -0.36114 47 1PY -0.00544 -0.00486 -0.04464 0.17430 0.16443 48 1PZ 0.05200 0.08908 0.04565 -0.07810 -0.18062 49 19 S 1S 0.00380 -0.04598 -0.02331 -0.09943 -0.00405 50 1PX -0.00744 -0.04322 -0.03715 0.14804 0.30528 51 1PY -0.04504 0.01406 -0.02363 0.34011 -0.10808 52 1PZ 0.10292 0.12181 0.02845 -0.19977 0.00091 53 1D 0 0.01418 0.00972 0.00247 -0.01898 0.00739 54 1D+1 -0.00095 -0.00472 0.00296 -0.00616 0.01997 55 1D-1 0.00473 0.01391 -0.00651 0.00304 -0.00380 56 1D+2 0.00174 0.00151 -0.00638 -0.04716 0.04322 57 1D-2 0.00938 0.00009 -0.00941 0.02807 0.02633 16 17 18 19 20 O O O O O Eigenvalues -- -0.53905 -0.53105 -0.51595 -0.51403 -0.49636 1 1 C 1S -0.02390 0.02346 -0.06668 0.00300 -0.00234 2 1PX -0.22006 0.21005 0.02639 0.11695 -0.09328 3 1PY 0.02270 0.07633 -0.17064 0.14426 0.27911 4 1PZ -0.10732 0.12887 0.00186 0.04865 0.09316 5 2 C 1S 0.01683 0.07022 0.03042 0.02971 0.06612 6 1PX 0.22724 -0.10056 -0.06333 -0.05714 0.07703 7 1PY -0.02383 0.43049 -0.07934 -0.07459 -0.11275 8 1PZ 0.10763 -0.01022 -0.03516 -0.03067 0.18525 9 3 C 1S 0.00747 0.04713 0.04574 -0.00472 -0.02595 10 1PX -0.18073 -0.22461 -0.03650 0.20863 0.00574 11 1PY -0.05247 -0.01112 0.20537 -0.08500 -0.12559 12 1PZ -0.11119 -0.04929 -0.01447 0.10379 0.15053 13 4 C 1S 0.02468 -0.03386 0.01328 -0.02835 -0.05754 14 1PX -0.20990 0.13143 -0.11963 0.06950 -0.14206 15 1PY -0.04636 0.03140 -0.21269 0.18019 0.14004 16 1PZ -0.08964 0.08717 -0.11180 -0.02881 0.07364 17 5 C 1S 0.03091 -0.06656 -0.06264 -0.02814 0.03197 18 1PX 0.19078 -0.04723 0.05001 0.01431 0.08258 19 1PY 0.07398 0.44738 -0.11052 -0.04163 0.11400 20 1PZ 0.10697 -0.01111 -0.01121 -0.03137 0.17352 21 6 C 1S -0.02502 -0.03179 0.01899 0.05255 0.02373 22 1PX -0.15277 -0.29725 -0.15281 0.08890 -0.03240 23 1PY -0.12229 -0.04271 0.16133 -0.08346 -0.28363 24 1PZ -0.06911 -0.13397 -0.09980 0.01849 0.11684 25 7 H 1S 0.03578 0.13522 0.20501 0.05588 0.20396 26 8 H 1S 0.11464 -0.16107 0.03325 -0.14417 -0.11876 27 9 H 1S 0.06811 -0.27827 0.05495 0.05055 0.13690 28 10 C 1S -0.06099 0.01079 0.02930 0.01716 -0.03024 29 1PX 0.15529 0.17301 0.14010 -0.17584 -0.02013 30 1PY -0.01532 0.00665 0.26376 0.29751 0.41438 31 1PZ -0.01124 0.13670 0.12855 0.02954 0.15373 32 11 C 1S -0.03396 -0.02179 -0.01299 -0.02853 -0.03817 33 1PX 0.16952 -0.11177 -0.06783 -0.18876 0.03053 34 1PY 0.02487 -0.03547 0.48240 0.04399 -0.04845 35 1PZ 0.09511 -0.05971 -0.20294 -0.21580 0.08855 36 12 H 1S 0.03739 0.29650 -0.11037 -0.04381 0.08097 37 13 H 1S 0.08081 0.20072 0.17206 -0.05052 -0.06018 38 14 H 1S -0.03422 -0.00696 0.38915 0.07305 -0.07730 39 15 H 1S 0.13077 -0.09156 -0.19014 -0.21728 0.06382 40 16 H 1S 0.00419 0.02236 -0.13645 -0.22555 -0.30162 41 17 O 1S -0.13557 0.01817 -0.04151 -0.00941 0.05761 42 1PX 0.10253 0.01478 -0.04418 0.20365 -0.21087 43 1PY -0.20367 0.02662 -0.08239 0.15313 -0.03281 44 1PZ 0.35653 -0.00739 -0.15808 0.23555 -0.09873 45 18 O 1S 0.09902 -0.02364 0.08179 -0.12419 0.02360 46 1PX 0.10389 -0.03953 0.10274 -0.10963 -0.08152 47 1PY 0.04707 0.01913 -0.08573 0.38701 -0.29584 48 1PZ 0.41085 0.04392 0.04566 0.18974 -0.07680 49 19 S 1S -0.06587 -0.01919 0.03642 -0.09960 0.05485 50 1PX -0.12089 0.02415 -0.10668 0.20265 -0.12153 51 1PY 0.14029 0.00223 0.00714 0.16841 -0.17732 52 1PZ 0.36022 0.04401 -0.04402 0.26505 -0.07383 53 1D 0 0.02556 0.00596 0.00649 0.02435 -0.00747 54 1D+1 0.00770 0.00826 -0.00359 0.02746 -0.00710 55 1D-1 0.03097 -0.00479 -0.01629 0.02284 -0.01712 56 1D+2 -0.03890 -0.00150 -0.01365 0.02925 -0.00402 57 1D-2 0.02339 0.00239 -0.00665 0.06620 -0.06198 21 22 23 24 25 O O O O O Eigenvalues -- -0.48016 -0.45992 -0.44714 -0.43880 -0.42555 1 1 C 1S 0.01329 -0.02783 0.00799 0.01447 -0.00482 2 1PX -0.12168 0.29421 0.04952 -0.02077 0.01069 3 1PY -0.11823 0.03457 0.02218 0.31226 -0.01777 4 1PZ 0.30288 0.09416 -0.27133 0.04875 0.03740 5 2 C 1S -0.03856 -0.00341 0.00646 -0.02047 -0.00041 6 1PX -0.19708 -0.25625 0.18257 -0.05079 -0.02806 7 1PY 0.04773 -0.07815 -0.00506 -0.32723 0.01392 8 1PZ 0.23942 -0.21887 -0.17461 0.01104 -0.00543 9 3 C 1S 0.03374 -0.04531 0.01755 -0.00137 -0.01349 10 1PX -0.05559 0.28338 -0.01116 0.02838 0.03224 11 1PY -0.00488 0.06815 0.01012 0.36090 -0.02935 12 1PZ 0.21240 0.02875 -0.10584 0.01596 -0.01657 13 4 C 1S 0.01492 0.06182 0.00030 0.01774 -0.01112 14 1PX -0.04161 -0.27986 0.06553 0.13299 -0.07717 15 1PY 0.02254 0.00119 0.01073 -0.33587 0.00944 16 1PZ 0.29559 -0.03323 0.13039 0.07760 -0.03668 17 5 C 1S -0.02413 -0.00741 -0.00661 -0.01252 0.01625 18 1PX -0.24562 0.25122 -0.04938 -0.12016 0.05303 19 1PY -0.09362 0.01526 0.01491 0.27865 -0.01609 20 1PZ 0.23144 0.19126 -0.14160 -0.01579 0.06455 21 6 C 1S 0.00196 0.03120 -0.00045 0.01545 -0.00410 22 1PX -0.09428 -0.28071 0.18316 0.05955 -0.06712 23 1PY 0.13491 -0.03553 -0.01071 -0.29881 0.00655 24 1PZ 0.33387 -0.11875 -0.14566 0.09233 0.01560 25 7 H 1S -0.15412 -0.17897 0.03402 -0.10886 -0.01533 26 8 H 1S 0.05348 -0.23107 0.04289 -0.17224 -0.01055 27 9 H 1S -0.06888 -0.00169 0.02326 0.25320 -0.01767 28 10 C 1S -0.02909 0.05794 -0.02243 -0.01924 0.00804 29 1PX -0.10005 -0.18809 0.08875 0.07177 -0.02223 30 1PY -0.14586 -0.02856 0.06709 -0.19357 0.00122 31 1PZ -0.07936 -0.25509 -0.04355 -0.07799 -0.03794 32 11 C 1S 0.01079 -0.04364 0.02592 -0.02673 0.00551 33 1PX -0.18041 0.13181 -0.16622 0.04420 0.08841 34 1PY 0.08575 0.06598 0.02704 0.15035 -0.03678 35 1PZ -0.00756 0.20662 0.20350 -0.05344 0.10366 36 12 H 1S -0.06737 -0.04518 0.02747 0.25775 -0.01970 37 13 H 1S -0.02007 0.24964 -0.08218 -0.13496 0.04354 38 14 H 1S 0.08340 -0.03496 0.00325 0.13019 -0.05879 39 15 H 1S -0.12589 0.15344 0.02530 -0.05647 0.11196 40 16 H 1S 0.07032 0.01909 -0.04400 0.15888 -0.00366 41 17 O 1S 0.03936 0.03523 0.07625 -0.01441 0.00364 42 1PX -0.01910 0.17718 0.33844 -0.00204 -0.47380 43 1PY -0.03313 0.09099 0.18227 0.01159 0.00334 44 1PZ 0.03929 0.01378 -0.38962 -0.03359 -0.51155 45 18 O 1S -0.00364 0.00375 -0.01329 0.00604 -0.00408 46 1PX -0.18780 -0.02683 -0.24013 0.03817 -0.06083 47 1PY -0.18846 -0.14817 -0.28500 0.08435 0.52931 48 1PZ 0.31913 0.02583 0.41247 0.05156 0.35239 49 19 S 1S 0.00047 0.00746 -0.02727 0.01330 0.00363 50 1PX -0.09526 -0.01652 -0.00732 -0.00583 -0.04455 51 1PY -0.09453 -0.06381 -0.08646 0.02384 0.05250 52 1PZ 0.19066 0.01916 0.08201 0.00054 -0.00615 53 1D 0 0.01037 0.00287 0.03028 0.00788 0.03572 54 1D+1 0.03887 -0.00871 0.06582 0.00678 0.10347 55 1D-1 -0.02002 -0.00397 -0.08270 -0.00415 -0.07806 56 1D+2 -0.03705 -0.03654 -0.08993 0.00730 0.12628 57 1D-2 -0.02942 0.01397 0.00981 0.02214 0.03158 26 27 28 29 30 O O O O V Eigenvalues -- -0.39965 -0.37497 -0.34365 -0.30875 -0.03849 1 1 C 1S 0.00603 -0.00060 0.00252 0.00389 -0.00130 2 1PX 0.10136 -0.18024 0.08363 0.08320 -0.16284 3 1PY 0.01031 -0.00371 -0.00231 0.00059 0.00031 4 1PZ -0.08663 0.38142 -0.16084 -0.13916 0.32318 5 2 C 1S -0.02924 -0.00243 -0.00197 -0.01281 -0.00757 6 1PX -0.12758 -0.22602 -0.02859 0.11115 0.10706 7 1PY -0.04363 -0.00311 0.00445 -0.00731 -0.00840 8 1PZ 0.07220 0.43424 0.05496 -0.27748 -0.24044 9 3 C 1S 0.02438 -0.00833 0.00523 0.00339 0.00898 10 1PX -0.07552 0.00777 -0.13665 -0.00022 0.12271 11 1PY 0.01760 -0.01756 -0.01588 -0.02128 0.03867 12 1PZ 0.37337 0.00862 0.30054 0.08311 -0.28853 13 4 C 1S 0.00809 -0.00833 0.01632 0.00066 0.00800 14 1PX -0.04297 0.15967 -0.14828 0.09582 -0.00212 15 1PY -0.04684 0.00055 0.03038 -0.02460 -0.01554 16 1PZ 0.00506 -0.37659 0.34256 -0.22407 0.00642 17 5 C 1S 0.00540 0.01291 -0.00527 0.01141 -0.01647 18 1PX 0.17940 0.19560 0.03244 -0.09155 0.12355 19 1PY 0.00684 -0.00292 -0.00429 0.00167 0.00465 20 1PZ -0.27235 -0.32106 -0.08488 0.22894 -0.30029 21 6 C 1S 0.00245 -0.00266 0.00336 -0.00274 0.00177 22 1PX 0.14939 0.03043 0.14501 -0.13994 -0.05735 23 1PY -0.01359 -0.00358 0.00806 -0.00607 0.00063 24 1PZ -0.36105 -0.09572 -0.27501 0.25847 0.12170 25 7 H 1S -0.04754 -0.00930 -0.04702 0.03080 0.04949 26 8 H 1S -0.04032 -0.00491 0.00108 -0.00885 -0.00142 27 9 H 1S 0.00529 -0.00267 -0.00533 -0.00557 0.00625 28 10 C 1S -0.05289 0.00000 -0.02570 -0.07437 -0.04746 29 1PX -0.27888 -0.00385 -0.02115 -0.25490 -0.15820 30 1PY -0.18362 0.00535 -0.01575 -0.13044 -0.06786 31 1PZ 0.33416 -0.02721 -0.00701 0.42274 0.27809 32 11 C 1S -0.00439 0.02841 -0.03188 0.03294 -0.06019 33 1PX 0.04425 0.12971 -0.06428 0.21396 -0.31174 34 1PY 0.03352 -0.09090 0.01763 -0.10898 0.14150 35 1PZ -0.00791 -0.08857 0.03002 -0.27587 0.41041 36 12 H 1S 0.00532 -0.00216 -0.00564 0.00323 0.00465 37 13 H 1S 0.02234 0.01197 -0.00260 0.00708 -0.00469 38 14 H 1S 0.02299 -0.04990 -0.00288 -0.02254 0.00267 39 15 H 1S 0.00899 0.06913 -0.05671 0.01076 -0.01650 40 16 H 1S 0.06958 -0.00529 -0.00623 0.02395 0.00569 41 17 O 1S -0.02089 -0.03584 0.02464 -0.07254 0.08837 42 1PX -0.17911 0.23605 -0.10210 0.05265 -0.09727 43 1PY -0.30754 0.19981 0.30932 0.11917 -0.01826 44 1PZ 0.05117 -0.14712 0.18858 0.03485 0.25521 45 18 O 1S -0.02544 0.01441 0.02124 0.00161 0.00113 46 1PX -0.30585 0.09173 0.37188 0.03980 -0.00357 47 1PY -0.12537 -0.09636 0.11836 -0.13309 0.08402 48 1PZ 0.07321 0.19158 0.12179 0.30681 0.10986 49 19 S 1S -0.14532 0.14582 0.38057 0.22556 0.05243 50 1PX 0.06260 -0.02024 -0.18857 0.02146 -0.02786 51 1PY 0.07114 -0.01435 -0.18953 0.03480 -0.16701 52 1PZ 0.04440 -0.09951 -0.08515 -0.24736 -0.18847 53 1D 0 -0.06332 0.05952 0.12215 0.07838 0.02091 54 1D+1 0.05771 0.00679 -0.04721 0.03742 0.01830 55 1D-1 -0.00908 -0.02062 0.05500 0.00924 0.06544 56 1D+2 -0.00683 -0.05501 0.02143 -0.05489 0.01676 57 1D-2 -0.15768 0.09355 0.20264 0.06894 0.00914 31 32 33 34 35 V V V V V Eigenvalues -- -0.01493 0.01864 0.02893 0.04307 0.08779 1 1 C 1S 0.00085 0.00058 0.00097 0.00042 0.00215 2 1PX 0.03817 -0.16271 0.00806 0.16466 -0.14417 3 1PY -0.00114 -0.00234 -0.00174 0.00051 -0.00511 4 1PZ -0.07173 0.33218 -0.00868 -0.33049 0.30184 5 2 C 1S -0.01118 0.00744 0.01343 -0.00406 -0.00317 6 1PX 0.05283 0.17180 0.12021 -0.10093 0.14411 7 1PY -0.01043 0.00910 0.01460 -0.00543 -0.00314 8 1PZ -0.13800 -0.32719 -0.20234 0.19465 -0.29287 9 3 C 1S 0.01157 -0.00770 0.00709 0.03505 0.04447 10 1PX -0.13890 0.00389 -0.15734 -0.04062 -0.12761 11 1PY -0.00519 -0.01753 -0.01625 0.01580 -0.00328 12 1PZ 0.28283 0.02630 0.39326 0.11412 0.34501 13 4 C 1S -0.01066 0.01585 -0.00445 -0.02824 -0.03983 14 1PX 0.11982 -0.13922 -0.02594 0.07577 0.12427 15 1PY -0.01403 0.01272 0.02386 -0.00829 -0.01487 16 1PZ -0.25713 0.31811 0.07847 -0.20939 -0.30911 17 5 C 1S -0.00036 0.00673 0.01121 -0.00380 0.00683 18 1PX 0.08269 0.13513 0.19758 0.05586 -0.14413 19 1PY -0.00063 -0.00294 -0.00517 -0.00005 -0.00243 20 1PZ -0.16630 -0.24389 -0.35156 -0.12415 0.29965 21 6 C 1S 0.00010 0.00068 0.00075 -0.00016 -0.00173 22 1PX -0.13474 -0.01288 -0.16083 -0.13786 0.14620 23 1PY -0.00322 0.00136 0.00070 -0.00249 -0.00428 24 1PZ 0.26848 0.02877 0.32577 0.27457 -0.29842 25 7 H 1S -0.06355 -0.01268 -0.02472 -0.00952 -0.03523 26 8 H 1S -0.00360 0.00226 0.00403 -0.00168 -0.00195 27 9 H 1S 0.00006 -0.00564 -0.00454 0.00450 -0.00088 28 10 C 1S -0.06509 0.00417 0.06855 0.04153 0.02282 29 1PX -0.10269 0.01659 0.20743 0.10250 0.11914 30 1PY -0.06555 -0.00072 0.09939 0.04640 0.04690 31 1PZ 0.14121 -0.04502 -0.29517 -0.16042 -0.14566 32 11 C 1S -0.00629 0.00919 0.01610 -0.03313 0.01113 33 1PX -0.10026 0.15624 0.10817 -0.22566 -0.10155 34 1PY 0.03390 -0.05816 -0.03925 0.08654 0.02293 35 1PZ 0.13541 -0.18974 -0.13352 0.28156 0.09735 36 12 H 1S 0.00119 -0.00069 -0.00450 -0.00036 -0.00292 37 13 H 1S 0.00011 0.00243 0.00399 -0.00090 0.00238 38 14 H 1S -0.00954 0.00519 0.00772 -0.02266 -0.01487 39 15 H 1S 0.03623 -0.01973 -0.00271 0.00379 0.02777 40 16 H 1S -0.00742 0.00704 -0.00518 0.01447 -0.00306 41 17 O 1S 0.02081 -0.10160 0.02945 0.00048 0.08887 42 1PX 0.07493 -0.18751 0.15371 -0.28977 -0.03960 43 1PY 0.07431 0.12218 -0.12706 0.03320 -0.17005 44 1PZ -0.22173 -0.14428 0.08756 0.10012 0.00009 45 18 O 1S -0.00963 -0.06494 0.05752 -0.08922 -0.08994 46 1PX 0.15743 0.11061 -0.15167 0.10052 0.14313 47 1PY 0.06076 -0.26704 0.15113 -0.22198 0.00820 48 1PZ -0.27444 -0.04806 0.09625 0.11338 0.09474 49 19 S 1S 0.04962 0.10703 -0.13957 0.08822 -0.00978 50 1PX -0.23761 0.25801 -0.09196 0.42672 0.31308 51 1PY -0.17458 0.36990 -0.13192 0.24793 -0.21996 52 1PZ 0.57760 0.23914 -0.35213 -0.05675 -0.01582 53 1D 0 -0.04362 0.07996 -0.05202 0.12219 0.01598 54 1D+1 -0.03743 -0.06765 0.05289 -0.08458 -0.07539 55 1D-1 -0.00448 -0.04066 -0.00827 0.01246 0.03289 56 1D+2 0.00948 -0.00825 -0.00346 -0.02631 -0.13980 57 1D-2 0.03445 0.05211 -0.06065 0.05877 0.01389 36 37 38 39 40 V V V V V Eigenvalues -- 0.10056 0.13969 0.14062 0.15986 0.16683 1 1 C 1S -0.00065 0.07995 -0.01911 -0.16717 0.14599 2 1PX -0.06135 0.00206 0.16255 0.05155 -0.19686 3 1PY 0.00341 0.25521 -0.12601 -0.36645 0.31871 4 1PZ 0.11677 -0.00075 0.07729 0.02122 -0.09471 5 2 C 1S 0.00096 0.13872 0.08371 -0.11119 -0.14424 6 1PX 0.06394 0.18561 0.24972 -0.09774 -0.32245 7 1PY 0.00472 0.27382 0.07842 -0.15186 -0.12545 8 1PZ -0.13070 0.10121 0.13485 -0.04420 -0.16305 9 3 C 1S 0.01653 -0.01119 -0.14468 0.43471 0.27041 10 1PX -0.10225 0.15452 0.31296 -0.12590 -0.15106 11 1PY 0.02845 0.48953 -0.09397 0.22914 -0.20523 12 1PZ 0.19691 0.07331 0.12799 -0.08967 -0.08549 13 4 C 1S -0.03143 -0.01517 -0.04760 -0.28099 -0.17143 14 1PX 0.07025 0.06613 0.43838 0.09330 0.22863 15 1PY 0.01160 0.41904 -0.20355 0.39205 -0.02919 16 1PZ -0.21684 0.00342 0.17914 0.06446 0.11393 17 5 C 1S -0.00581 -0.03362 0.17612 0.08982 0.13877 18 1PX -0.08173 0.04101 0.37113 0.11150 0.31071 19 1PY 0.00482 0.16234 -0.12073 -0.04621 0.10854 20 1PZ 0.13271 0.02722 0.20529 0.05119 0.15744 21 6 C 1S -0.00205 -0.04293 0.04319 0.19857 -0.10288 22 1PX 0.05678 0.03345 0.11995 0.10253 0.04054 23 1PY 0.00207 0.29959 -0.08257 -0.33476 0.39646 24 1PZ -0.12023 0.01638 0.05112 0.05316 0.02067 25 7 H 1S -0.02716 -0.11325 -0.07065 0.00547 0.08824 26 8 H 1S 0.00101 0.14924 0.09835 -0.08058 -0.09075 27 9 H 1S 0.00745 0.16516 -0.09361 -0.04352 0.10671 28 10 C 1S 0.02330 -0.01036 -0.08537 -0.09954 -0.06822 29 1PX 0.06220 -0.00593 0.17668 0.09114 0.07732 30 1PY 0.02728 0.05996 -0.05136 -0.00743 -0.06745 31 1PZ -0.07803 0.05761 0.08239 0.04588 -0.00793 32 11 C 1S -0.01879 -0.13970 -0.07757 0.02055 0.03825 33 1PX -0.15541 0.16381 0.12353 0.05734 0.05149 34 1PY 0.05693 0.20816 0.02954 0.12214 -0.00901 35 1PZ 0.17007 0.01333 0.14346 -0.03356 0.05716 36 12 H 1S -0.00573 -0.17728 0.08430 0.00115 -0.17473 37 13 H 1S -0.00354 -0.01446 0.17579 0.05733 0.03510 38 14 H 1S -0.03807 -0.09052 0.12308 -0.16365 0.00986 39 15 H 1S 0.00203 0.03924 -0.15923 -0.00665 -0.12214 40 16 H 1S 0.02691 0.12584 -0.03071 0.08862 -0.04693 41 17 O 1S -0.12881 0.00181 -0.00228 -0.00163 -0.00147 42 1PX -0.05045 -0.00459 -0.00524 0.00383 0.00104 43 1PY 0.30503 -0.00919 0.01367 -0.00325 0.00293 44 1PZ 0.12706 -0.00539 0.00647 -0.00470 0.00082 45 18 O 1S 0.14406 -0.00563 0.00364 -0.00079 0.00173 46 1PX -0.26854 0.01131 -0.00452 0.00452 -0.00167 47 1PY -0.07281 0.00138 -0.00232 0.00357 0.00029 48 1PZ -0.09825 0.00356 -0.00541 -0.00164 -0.00317 49 19 S 1S 0.00680 0.00321 0.00277 0.00172 0.00023 50 1PX -0.39853 0.01326 -0.01373 -0.00386 -0.00711 51 1PY 0.49465 -0.01470 0.01367 -0.00606 0.00492 52 1PZ -0.12301 0.00971 0.00272 0.00419 -0.00087 53 1D 0 0.04397 -0.00373 0.00549 -0.00455 0.00125 54 1D+1 0.09768 -0.00459 0.00363 0.00295 0.00413 55 1D-1 -0.05740 0.00384 -0.00122 -0.00043 -0.00280 56 1D+2 0.27463 -0.00748 0.01150 -0.00548 0.00147 57 1D-2 0.00358 -0.00454 0.00236 -0.00528 0.00034 41 42 43 44 45 V V V V V Eigenvalues -- 0.17497 0.18026 0.18738 0.19906 0.20225 1 1 C 1S 0.14158 0.27339 -0.05488 -0.20521 -0.22035 2 1PX 0.11227 0.20647 0.29966 -0.17488 -0.00684 3 1PY -0.07061 0.03831 0.06709 0.06533 0.01116 4 1PZ 0.05858 0.09508 0.15061 -0.08881 -0.00407 5 2 C 1S -0.12404 -0.18084 -0.22494 0.18368 0.06434 6 1PX 0.05447 0.20199 0.09685 -0.17606 -0.13735 7 1PY -0.22236 -0.07275 -0.08127 0.17003 0.01968 8 1PZ 0.02255 0.11715 0.04058 -0.07973 -0.06509 9 3 C 1S 0.12813 0.29499 -0.07504 0.02735 0.16396 10 1PX 0.06651 0.35773 -0.21746 0.16996 0.09404 11 1PY -0.27848 -0.00925 0.04478 0.00621 -0.00044 12 1PZ 0.03006 0.09813 -0.08124 0.06238 0.02871 13 4 C 1S 0.46391 -0.18888 -0.13289 -0.13285 -0.02703 14 1PX 0.11268 -0.30606 -0.09067 0.08488 -0.15236 15 1PY 0.16404 -0.09347 -0.09165 -0.07933 0.10276 16 1PZ 0.00032 -0.08084 -0.01969 0.08598 -0.08939 17 5 C 1S -0.22265 0.03343 -0.29967 0.06740 -0.17700 18 1PX -0.09092 -0.08202 0.22390 0.10592 0.03146 19 1PY 0.17592 0.05566 0.14959 -0.13132 0.14863 20 1PZ -0.03348 -0.06131 0.10797 0.04761 0.01882 21 6 C 1S 0.15434 -0.13529 0.11134 0.00286 0.25605 22 1PX 0.09203 -0.04233 0.35218 -0.04209 0.04102 23 1PY 0.10414 0.07003 0.13857 -0.03015 0.03829 24 1PZ 0.04137 -0.01155 0.17756 -0.01913 0.01951 25 7 H 1S 0.12262 -0.06922 0.11952 0.07364 -0.11692 26 8 H 1S -0.06334 -0.02565 0.33891 0.05477 0.16626 27 9 H 1S -0.15031 0.03107 0.07799 0.05814 -0.00157 28 10 C 1S -0.10932 -0.21245 0.05779 -0.11191 -0.06345 29 1PX 0.14266 0.36595 -0.20114 0.06393 0.15114 30 1PY -0.16213 -0.12475 0.02562 -0.10809 0.03229 31 1PZ -0.01618 0.14871 -0.10863 -0.01396 0.09262 32 11 C 1S -0.34393 0.19982 0.03575 -0.26318 -0.20507 33 1PX 0.14483 -0.21473 -0.17575 -0.35719 0.07188 34 1PY 0.28882 -0.14457 -0.06361 0.04133 -0.44890 35 1PZ -0.02009 -0.11388 -0.11661 -0.31355 0.16712 36 12 H 1S -0.01655 -0.10777 0.13964 0.08242 -0.00824 37 13 H 1S -0.06385 0.06221 0.26479 -0.04119 -0.17398 38 14 H 1S -0.00384 -0.07713 -0.03446 0.01744 0.57144 39 15 H 1S 0.23166 0.05867 0.14843 0.59786 -0.07331 40 16 H 1S -0.13872 -0.03908 0.01473 -0.03054 0.06133 41 17 O 1S -0.00231 -0.00170 0.00043 -0.00187 -0.00258 42 1PX -0.02001 0.01174 0.00359 -0.00441 -0.00019 43 1PY 0.00051 0.00640 -0.00128 0.00460 0.00550 44 1PZ 0.01206 -0.00322 -0.00079 0.00887 -0.00104 45 18 O 1S 0.00122 0.00331 -0.00037 0.00144 0.00128 46 1PX 0.00066 0.00045 -0.00201 -0.00146 -0.00183 47 1PY -0.00191 0.00562 -0.00118 -0.00063 -0.00072 48 1PZ -0.00287 -0.00937 0.00194 -0.00242 -0.00211 49 19 S 1S 0.00297 0.00081 -0.00240 0.00001 0.00018 50 1PX -0.00711 -0.02070 0.00478 -0.00672 -0.00375 51 1PY 0.00983 -0.00193 -0.00149 0.00131 0.00304 52 1PZ -0.00343 0.00703 -0.00319 -0.00414 -0.00080 53 1D 0 0.00608 -0.00093 -0.00247 0.00453 0.01005 54 1D+1 0.00579 0.01243 -0.00243 0.00544 0.00052 55 1D-1 0.00043 -0.00413 0.00444 0.01041 -0.00212 56 1D+2 0.00755 -0.00350 -0.00070 0.00662 0.00697 57 1D-2 -0.00632 -0.00115 0.00435 0.00206 0.00417 46 47 48 49 50 V V V V V Eigenvalues -- 0.20271 0.20861 0.21192 0.21875 0.22192 1 1 C 1S 0.32556 0.06615 -0.21576 -0.17694 -0.08179 2 1PX 0.04339 0.00709 0.19486 0.17359 -0.17040 3 1PY -0.13178 0.06744 0.12123 0.22669 -0.24953 4 1PZ 0.02340 0.00488 0.09828 0.08636 -0.08552 5 2 C 1S -0.16882 -0.24099 -0.06781 -0.08727 -0.11535 6 1PX 0.20731 -0.07960 -0.03999 -0.12558 -0.11738 7 1PY -0.04876 0.19502 0.09213 -0.12716 0.38102 8 1PZ 0.09554 -0.04074 -0.02546 -0.06012 -0.05576 9 3 C 1S -0.06580 0.12552 0.03478 0.06286 -0.06803 10 1PX -0.17907 0.02328 0.02472 -0.08412 0.08194 11 1PY 0.12704 -0.05081 0.05116 -0.21220 -0.11696 12 1PZ -0.05526 0.00897 0.04553 -0.07000 0.03130 13 4 C 1S -0.08656 0.07703 0.00693 0.13423 0.12894 14 1PX 0.10063 0.01346 0.03167 0.08931 -0.05312 15 1PY 0.09005 0.18778 0.05769 0.01583 -0.09655 16 1PZ 0.03637 -0.01441 -0.00593 0.04290 -0.02783 17 5 C 1S 0.23076 -0.20954 0.23139 0.21982 -0.00408 18 1PX -0.06304 -0.07405 -0.14496 -0.19593 -0.06616 19 1PY -0.01845 -0.46764 0.03464 -0.00846 0.31467 20 1PZ -0.02597 -0.03172 -0.06884 -0.09841 -0.03452 21 6 C 1S -0.21280 -0.23737 -0.07675 -0.27899 0.03511 22 1PX -0.01784 -0.01727 -0.13434 -0.00814 0.30614 23 1PY -0.06431 0.00631 -0.19051 -0.19049 -0.15347 24 1PZ -0.01123 -0.01038 -0.06861 -0.00467 0.15233 25 7 H 1S 0.14817 0.01983 0.42908 -0.32785 -0.10822 26 8 H 1S -0.28573 -0.01134 0.35428 0.35204 -0.19953 27 9 H 1S 0.03770 0.38106 0.14342 -0.02434 0.42611 28 10 C 1S -0.02207 -0.05654 -0.06664 0.03503 0.08041 29 1PX -0.19974 0.07617 -0.07774 0.10042 0.07821 30 1PY 0.04507 -0.03543 -0.39019 0.30073 -0.03137 31 1PZ -0.11744 0.01514 -0.19860 0.16289 0.05835 32 11 C 1S -0.31536 -0.07923 0.01431 -0.11255 0.02561 33 1PX -0.05590 0.12822 0.08047 0.01718 0.00830 34 1PY -0.23037 -0.00521 -0.01650 0.08088 0.02403 35 1PZ 0.00028 0.08048 0.07615 -0.02661 0.00481 36 12 H 1S -0.18443 0.52888 -0.21651 -0.17991 -0.25686 37 13 H 1S 0.17520 0.15410 -0.03125 0.23164 0.29256 38 14 H 1S 0.41321 0.07812 0.04135 0.01169 -0.02587 39 15 H 1S 0.19369 -0.07087 -0.12645 0.10507 -0.01051 40 16 H 1S 0.10119 -0.02026 -0.32913 0.24226 -0.11689 41 17 O 1S -0.00157 -0.00123 -0.00147 0.00093 0.00059 42 1PX -0.00481 -0.00278 -0.00331 -0.00323 -0.00158 43 1PY 0.00289 0.00013 0.00274 -0.00249 -0.00113 44 1PZ 0.00181 -0.00001 -0.00003 0.00332 0.00231 45 18 O 1S -0.00042 0.00001 0.00021 -0.00009 0.00050 46 1PX -0.00230 0.00140 0.00149 -0.00067 -0.00114 47 1PY -0.00368 0.00022 -0.00269 0.00183 -0.00033 48 1PZ 0.00135 -0.00153 -0.00579 0.00452 0.00099 49 19 S 1S -0.00168 0.00082 0.00180 -0.00043 0.00034 50 1PX 0.00501 -0.00202 -0.00533 0.00344 0.00053 51 1PY 0.00168 0.00160 0.00499 -0.00160 0.00207 52 1PZ -0.00419 0.00124 0.00500 -0.00540 -0.00149 53 1D 0 0.00564 0.00154 -0.00685 0.01000 0.00182 54 1D+1 -0.00396 0.00269 0.01394 -0.01153 -0.00140 55 1D-1 0.01059 -0.00253 -0.00064 -0.00080 -0.00595 56 1D+2 0.00996 0.00020 -0.00145 0.00394 -0.00038 57 1D-2 0.00710 -0.00264 0.00655 -0.00919 -0.00033 51 52 53 54 55 V V V V V Eigenvalues -- 0.22312 0.23679 0.27020 0.27962 0.28595 1 1 C 1S -0.05725 -0.05700 -0.00026 0.00068 -0.00037 2 1PX -0.22087 -0.06568 0.00001 0.00045 -0.00074 3 1PY 0.12960 -0.00717 0.00042 -0.00060 -0.00010 4 1PZ -0.10975 -0.03301 0.00027 0.00010 -0.00050 5 2 C 1S 0.36128 0.06650 -0.00039 -0.00021 0.00211 6 1PX -0.05270 -0.04916 -0.00112 0.00142 -0.00015 7 1PY -0.18488 0.06756 -0.00100 0.00005 0.00147 8 1PZ -0.02503 -0.02418 0.00027 0.00136 0.00174 9 3 C 1S 0.05246 0.00015 0.00187 -0.00390 -0.00028 10 1PX 0.08031 0.17157 0.00117 -0.00636 0.00870 11 1PY 0.13898 -0.11017 -0.00042 0.00479 0.00366 12 1PZ 0.04464 0.09402 -0.00427 -0.00119 -0.00702 13 4 C 1S 0.00175 0.08161 0.00367 -0.00306 -0.00052 14 1PX -0.10761 -0.05357 -0.00172 -0.00089 -0.00224 15 1PY 0.10751 -0.06149 0.00403 0.00007 0.00040 16 1PZ -0.06078 -0.03372 0.00582 0.00221 0.00270 17 5 C 1S -0.09440 -0.03978 -0.00061 0.00058 -0.00041 18 1PX -0.10220 -0.03988 -0.00093 0.00143 0.00045 19 1PY -0.02849 0.05685 -0.00030 -0.00015 -0.00012 20 1PZ -0.05048 -0.01960 -0.00187 0.00060 -0.00036 21 6 C 1S -0.29503 -0.00597 -0.00062 0.00053 0.00018 22 1PX 0.30123 0.07330 -0.00001 -0.00011 0.00030 23 1PY -0.03419 -0.02329 -0.00039 0.00033 0.00009 24 1PZ 0.15023 0.03661 0.00033 -0.00065 0.00007 25 7 H 1S 0.07068 0.41279 -0.00813 -0.01219 0.01501 26 8 H 1S -0.04610 -0.00959 0.00034 -0.00032 -0.00020 27 9 H 1S -0.38606 -0.00384 -0.00029 0.00038 -0.00089 28 10 C 1S 0.02492 -0.55097 0.00347 0.02458 -0.03127 29 1PX 0.03001 -0.11129 0.00257 0.01017 -0.03600 30 1PY -0.17729 0.20012 0.00495 0.00137 -0.02005 31 1PZ -0.02283 -0.17066 0.00584 -0.02735 0.02638 32 11 C 1S 0.00641 0.07392 0.00865 0.00494 0.00847 33 1PX 0.04102 0.03617 0.02050 0.00484 0.00874 34 1PY -0.06262 0.03298 0.00542 -0.00429 0.00193 35 1PZ 0.04550 0.03276 -0.01665 -0.00450 -0.01433 36 12 H 1S 0.05934 -0.02024 0.00042 0.00008 0.00046 37 13 H 1S 0.48227 0.06865 0.00046 -0.00054 0.00006 38 14 H 1S 0.05576 -0.05449 -0.00270 -0.00064 -0.00242 39 15 H 1S -0.06028 -0.10670 0.00024 -0.00331 -0.00063 40 16 H 1S -0.17068 0.56088 0.00085 -0.01120 0.00643 41 17 O 1S -0.00095 0.00033 0.05825 -0.00731 0.04797 42 1PX -0.00085 0.00449 -0.01300 0.02142 0.06861 43 1PY 0.00111 0.00581 -0.21659 0.03578 -0.13015 44 1PZ 0.00008 -0.01026 -0.04591 -0.04070 0.03340 45 18 O 1S 0.00016 -0.00186 0.05985 -0.00553 0.03888 46 1PX 0.00079 0.00847 -0.18515 0.05348 -0.08065 47 1PY -0.00073 0.00427 -0.05895 0.03175 0.05963 48 1PZ -0.00164 -0.00975 -0.12574 -0.07340 -0.05894 49 19 S 1S 0.00180 -0.00178 -0.11089 0.00747 -0.06601 50 1PX -0.00229 -0.00921 -0.01559 -0.01112 -0.03990 51 1PY 0.00173 -0.00890 -0.01407 -0.00273 -0.06588 52 1PZ 0.00189 0.01289 0.00888 0.03933 -0.00902 53 1D 0 -0.00298 -0.00304 0.27364 0.62643 0.67968 54 1D+1 0.00585 0.01749 0.25019 0.41663 -0.40159 55 1D-1 -0.00388 0.02644 0.27163 0.41949 -0.56158 56 1D+2 -0.00200 -0.00224 -0.03333 -0.13710 0.08103 57 1D-2 0.00175 -0.00709 0.81488 -0.47206 0.01340 56 57 V V Eigenvalues -- 0.29228 0.32157 1 1 C 1S 0.00046 0.00004 2 1PX 0.00036 0.00003 3 1PY -0.00039 0.00003 4 1PZ 0.00013 -0.00005 5 2 C 1S -0.00004 0.00000 6 1PX 0.00094 0.00012 7 1PY 0.00011 -0.00016 8 1PZ 0.00138 -0.00015 9 3 C 1S -0.00508 0.00064 10 1PX -0.00359 -0.00082 11 1PY 0.00121 0.00050 12 1PZ -0.00349 0.00011 13 4 C 1S -0.00045 0.00053 14 1PX 0.00413 -0.00059 15 1PY -0.00154 0.00016 16 1PZ -0.00193 0.00162 17 5 C 1S 0.00115 -0.00011 18 1PX 0.00065 0.00035 19 1PY -0.00021 -0.00007 20 1PZ 0.00041 0.00004 21 6 C 1S 0.00007 0.00007 22 1PX -0.00029 0.00012 23 1PY -0.00007 0.00012 24 1PZ -0.00047 -0.00009 25 7 H 1S -0.00245 -0.00181 26 8 H 1S -0.00016 0.00000 27 9 H 1S -0.00009 -0.00002 28 10 C 1S 0.00587 0.00293 29 1PX -0.00247 0.00178 30 1PY 0.02152 0.00228 31 1PZ -0.01027 -0.00187 32 11 C 1S -0.01647 0.01388 33 1PX -0.02385 0.01757 34 1PY 0.00655 -0.00464 35 1PZ 0.02158 -0.02456 36 12 H 1S -0.00064 0.00035 37 13 H 1S -0.00028 0.00000 38 14 H 1S 0.00360 -0.00026 39 15 H 1S 0.00388 0.00028 40 16 H 1S 0.00921 -0.00069 41 17 O 1S -0.01589 0.07232 42 1PX -0.06360 0.12573 43 1PY 0.02809 -0.14141 44 1PZ 0.11992 0.01304 45 18 O 1S -0.02209 -0.10879 46 1PX 0.10453 0.20461 47 1PY 0.01590 -0.14503 48 1PZ -0.10102 0.05417 49 19 S 1S 0.03123 0.02351 50 1PX 0.02032 0.16760 51 1PY 0.00856 -0.14005 52 1PZ 0.01035 0.03434 53 1D 0 -0.07176 0.00936 54 1D+1 0.64043 0.36461 55 1D-1 -0.62135 -0.13211 56 1D+2 -0.38870 0.82435 57 1D-2 0.04975 -0.02250 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10813 2 1PX -0.05022 0.99632 3 1PY -0.04040 0.04004 1.00124 4 1PZ -0.02597 0.03842 0.01985 0.93887 5 2 C 1S 0.31074 0.43430 -0.14438 0.21469 1.11304 6 1PX -0.42438 -0.27594 0.19618 -0.55820 0.02324 7 1PY 0.16689 0.19708 0.04631 0.09432 -0.06271 8 1PZ -0.20811 -0.55616 0.09223 0.57861 0.00703 9 3 C 1S -0.00149 -0.01377 -0.00464 -0.00958 0.27678 10 1PX 0.00006 0.01867 -0.00628 -0.02046 -0.31390 11 1PY 0.00125 0.02117 0.00754 0.00443 -0.30607 12 1PZ 0.00258 -0.01603 -0.00286 0.04613 -0.17073 13 4 C 1S -0.02495 -0.00119 -0.01596 -0.01345 -0.01124 14 1PX 0.01414 -0.03955 0.02061 0.06435 -0.00048 15 1PY 0.00868 0.01058 -0.00835 0.00652 0.01632 16 1PZ 0.00909 0.07482 0.01227 -0.15334 -0.00359 17 5 C 1S 0.00215 -0.00749 -0.00435 0.00051 -0.02151 18 1PX -0.00133 0.01041 0.01584 -0.00700 -0.00439 19 1PY 0.01064 -0.00957 0.01680 -0.00647 0.01383 20 1PZ -0.00031 -0.01329 0.00790 0.03363 -0.00095 21 6 C 1S 0.27085 -0.08633 0.46997 -0.04170 0.00131 22 1PX 0.10416 0.12638 0.14603 -0.14812 -0.00916 23 1PY -0.46705 0.14697 -0.63131 0.06691 0.00477 24 1PZ 0.04973 -0.14678 0.06937 0.34688 -0.00278 25 7 H 1S -0.00565 0.00014 0.00142 -0.02020 0.04655 26 8 H 1S 0.57036 -0.54124 -0.52298 -0.27050 -0.02016 27 9 H 1S -0.01497 -0.01175 -0.00208 -0.00488 0.56853 28 10 C 1S 0.02297 0.01685 -0.00852 0.03932 -0.02064 29 1PX -0.02983 -0.07103 0.01384 0.05086 0.02750 30 1PY 0.00273 -0.01000 -0.00081 0.03618 0.02011 31 1PZ -0.00625 0.05827 0.00266 -0.13608 0.00782 32 11 C 1S 0.00405 -0.00414 0.00041 0.01206 0.02070 33 1PX -0.00531 -0.01631 -0.00173 0.03145 -0.02745 34 1PY -0.00620 0.00826 -0.00319 -0.02057 -0.02127 35 1PZ -0.00124 0.01767 -0.00074 -0.03781 0.00307 36 12 H 1S 0.04761 -0.01114 0.07080 -0.00623 0.00809 37 13 H 1S -0.01760 -0.00014 -0.01870 0.00133 0.04008 38 14 H 1S -0.00138 0.00157 0.00101 -0.00666 -0.00818 39 15 H 1S -0.00236 -0.00763 -0.00261 0.01484 0.00322 40 16 H 1S 0.00465 0.00704 0.00001 0.00011 -0.01841 41 17 O 1S -0.00008 0.00423 -0.00014 -0.00897 0.00192 42 1PX 0.00029 -0.02273 0.00053 0.04550 -0.00241 43 1PY 0.00035 0.00461 0.00003 -0.00885 0.00097 44 1PZ 0.00100 0.03341 -0.00062 -0.06347 0.00005 45 18 O 1S 0.00018 -0.00106 -0.00008 0.00310 -0.00043 46 1PX -0.00094 0.00177 0.00034 -0.00764 0.00470 47 1PY -0.00009 -0.00008 -0.00010 -0.00005 0.00159 48 1PZ 0.00119 0.01957 -0.00038 -0.03516 -0.00552 49 19 S 1S 0.00034 0.01891 -0.00030 -0.03778 0.00292 50 1PX 0.00022 0.00061 0.00028 -0.00070 -0.00558 51 1PY 0.00022 -0.00613 0.00018 0.01426 -0.00425 52 1PZ -0.00199 -0.02409 0.00034 0.04012 0.01061 53 1D 0 -0.00008 0.00626 0.00007 -0.01305 0.00117 54 1D+1 0.00026 0.00297 -0.00016 -0.00494 -0.00196 55 1D-1 0.00021 0.00739 -0.00013 -0.01434 0.00018 56 1D+2 0.00012 0.00167 -0.00015 -0.00245 0.00053 57 1D-2 0.00011 0.00356 0.00011 -0.00755 0.00119 6 7 8 9 10 6 1PX 1.01546 7 1PY -0.01800 1.07982 8 1PZ -0.03610 -0.01001 1.06316 9 3 C 1S 0.31722 0.32690 0.17407 1.08736 10 1PX -0.18971 -0.33009 -0.28330 -0.01279 0.90312 11 1PY -0.32582 -0.22983 -0.17268 -0.00131 -0.00102 12 1PZ -0.30270 -0.18128 0.25107 0.01614 0.04450 13 4 C 1S -0.01303 -0.02387 -0.00876 0.28781 -0.10933 14 1PX 0.00781 -0.01522 -0.00870 0.08433 0.13436 15 1PY 0.02146 0.03038 0.01665 -0.46833 0.14881 16 1PZ -0.01365 -0.01339 0.02120 0.06848 -0.16968 17 5 C 1S 0.00190 -0.01553 0.00157 -0.00749 0.00555 18 1PX -0.07535 -0.00839 0.11263 -0.01397 0.00406 19 1PY -0.00334 0.00694 -0.00320 0.01258 0.00804 20 1PZ 0.11027 -0.00199 -0.24178 -0.00698 0.01094 21 6 C 1S 0.00517 -0.01278 0.00339 -0.02467 0.01505 22 1PX 0.00423 0.00479 0.02179 -0.00912 -0.02971 23 1PY -0.02362 0.01967 -0.01102 0.01175 -0.01508 24 1PZ 0.02222 0.00444 -0.02604 -0.01460 0.07135 25 7 H 1S 0.05505 0.03778 -0.00017 -0.00481 -0.02330 26 8 H 1S 0.01758 -0.00957 0.00852 0.05002 -0.04763 27 9 H 1S 0.16577 -0.77576 0.07841 -0.01380 0.01790 28 10 C 1S -0.01845 0.00185 -0.00503 0.30343 0.45837 29 1PX 0.01330 0.02636 0.03480 -0.46815 -0.38704 30 1PY -0.00390 -0.00145 0.00815 0.15535 0.24817 31 1PZ 0.02689 0.01125 -0.03708 -0.13382 -0.36587 32 11 C 1S 0.02415 0.02387 0.00471 -0.00962 0.00945 33 1PX -0.01362 -0.03241 -0.04596 0.00887 0.02560 34 1PY -0.02836 -0.02001 0.00360 0.01674 -0.03284 35 1PZ -0.01669 0.00564 0.04309 -0.01426 -0.02854 36 12 H 1S 0.00013 0.00290 -0.00076 0.04076 -0.01181 37 13 H 1S -0.04772 0.01867 -0.02313 0.00705 -0.00531 38 14 H 1S -0.00897 -0.01150 -0.00438 0.04894 -0.01600 39 15 H 1S 0.00259 0.00389 0.00158 -0.01353 0.01713 40 16 H 1S -0.01235 -0.01593 -0.00761 -0.00407 -0.01099 41 17 O 1S -0.00283 0.00271 0.01149 -0.00376 -0.00802 42 1PX 0.00111 -0.00390 -0.00996 0.01400 0.04961 43 1PY -0.00189 0.00042 0.00620 0.00552 -0.00590 44 1PZ 0.00201 0.00261 -0.00290 -0.00898 -0.06296 45 18 O 1S -0.00020 -0.00065 -0.00144 0.00539 0.01040 46 1PX -0.00610 0.00494 0.02646 -0.01381 -0.01499 47 1PY -0.00570 0.00182 0.01579 0.00173 0.01034 48 1PZ 0.00735 -0.00400 -0.02849 -0.00234 -0.04438 49 19 S 1S -0.00154 0.00399 0.01356 -0.00632 -0.04082 50 1PX 0.00973 -0.00484 -0.03400 -0.01208 -0.02766 51 1PY 0.01024 -0.00551 -0.03485 0.00403 0.01104 52 1PZ -0.01561 0.00794 0.05980 0.00210 0.04549 53 1D 0 0.00156 0.00103 -0.00017 -0.00535 -0.01875 54 1D+1 0.00301 -0.00157 -0.01083 0.00125 -0.00937 55 1D-1 0.00013 0.00070 0.00067 -0.00119 -0.01548 56 1D+2 -0.00206 0.00026 0.00461 0.00423 0.00859 57 1D-2 -0.00231 0.00151 0.00867 -0.00244 -0.00718 11 12 13 14 15 11 1PY 0.92505 12 1PZ 0.00605 0.85925 13 4 C 1S 0.46860 -0.01631 1.08722 14 1PX 0.13903 -0.15787 -0.01627 1.00069 15 1PY -0.60848 0.05227 -0.00876 -0.01473 0.98859 16 1PZ 0.08533 0.43334 0.01928 -0.05710 0.01455 17 5 C 1S -0.00715 -0.00534 0.27969 -0.39683 0.12614 18 1PX -0.01877 -0.00316 0.41134 -0.39822 0.17153 19 1PY 0.01463 0.00924 -0.14424 0.18054 0.03546 20 1PZ -0.00678 -0.01592 0.22450 -0.38838 0.09502 21 6 C 1S -0.00109 0.00988 -0.00265 0.00240 -0.00118 22 1PX -0.00452 0.08072 -0.01667 0.00552 -0.01390 23 1PY -0.02138 -0.00620 -0.00553 0.01031 0.00433 24 1PZ -0.00515 -0.14660 -0.01125 0.02934 -0.01452 25 7 H 1S 0.00982 0.04971 -0.01382 0.01274 0.01361 26 8 H 1S -0.04569 -0.02618 0.00595 -0.00541 -0.00113 27 9 H 1S 0.00248 0.01209 0.04068 0.01212 -0.05764 28 10 C 1S -0.14205 0.09559 -0.01330 -0.00573 0.01838 29 1PX 0.23972 -0.46128 0.01849 -0.00260 -0.03244 30 1PY 0.05751 -0.02907 -0.02461 0.00279 0.03177 31 1PZ 0.01919 0.46927 -0.00288 0.02163 -0.00827 32 11 C 1S -0.00861 -0.02108 0.30352 0.36025 0.32691 33 1PX 0.02673 -0.04917 -0.36186 -0.11097 -0.39600 34 1PY 0.00964 0.02744 -0.33984 -0.40792 -0.21894 35 1PZ -0.02050 0.05323 -0.09223 -0.29964 -0.05473 36 12 H 1S 0.05758 -0.00103 -0.01686 0.02874 -0.00170 37 13 H 1S 0.00056 -0.00530 0.04976 -0.06019 0.01893 38 14 H 1S 0.06365 0.00890 -0.01284 -0.02132 -0.01245 39 15 H 1S -0.01335 -0.03143 -0.01553 -0.01724 -0.02475 40 16 H 1S -0.01773 0.00803 0.04871 0.01601 -0.06436 41 17 O 1S -0.00369 0.01253 -0.00012 -0.03283 0.01031 42 1PX 0.00955 -0.09416 0.01270 0.01823 0.00187 43 1PY -0.00330 0.02118 0.01000 -0.00436 0.01070 44 1PZ -0.02004 0.13889 -0.00131 -0.02842 0.00718 45 18 O 1S 0.00116 -0.00988 -0.00022 0.00199 -0.00245 46 1PX 0.00092 0.00227 -0.00089 -0.02616 0.00775 47 1PY -0.00086 -0.01708 -0.00227 -0.03363 0.00075 48 1PZ -0.01248 0.09615 -0.00004 0.03008 -0.00422 49 19 S 1S -0.00944 0.08678 -0.00079 -0.00522 0.00408 50 1PX -0.00499 0.02944 0.00447 0.03858 0.00087 51 1PY 0.00688 -0.01541 0.00452 0.06939 -0.01073 52 1PZ 0.01347 -0.10554 -0.00225 -0.05707 0.01421 53 1D 0 -0.00273 0.03024 0.00070 -0.00029 0.00282 54 1D+1 -0.00260 0.01842 0.00009 0.01071 -0.00402 55 1D-1 -0.00478 0.03356 -0.00028 -0.01108 0.00271 56 1D+2 -0.00050 -0.00188 -0.00389 -0.01538 -0.00110 57 1D-2 -0.00273 0.01285 0.00411 -0.00687 0.00675 16 17 18 19 20 16 1PZ 1.11895 17 5 C 1S -0.21477 1.10820 18 1PX -0.41385 -0.01059 0.95805 19 1PY 0.09704 0.06853 -0.01088 1.05191 20 1PZ 0.19206 -0.00913 0.00590 -0.00427 0.93319 21 6 C 1S 0.00516 0.31058 -0.32103 -0.35034 -0.15923 22 1PX 0.03653 0.33675 -0.05013 -0.33020 -0.45019 23 1PY 0.00835 0.33641 -0.32974 -0.22864 -0.16567 24 1PZ -0.04337 0.17134 -0.45327 -0.16421 0.63019 25 7 H 1S -0.04029 0.00457 0.00341 -0.00288 0.00847 26 8 H 1S -0.00392 0.04032 -0.03553 -0.03941 -0.01766 27 9 H 1S 0.00900 0.00905 0.00258 -0.00408 0.00060 28 10 C 1S -0.00319 0.01944 0.03091 -0.01139 0.00442 29 1PX 0.03201 -0.03401 -0.03283 0.01700 -0.04993 30 1PY 0.00749 0.01005 0.01826 -0.00355 -0.00632 31 1PZ -0.06086 0.00109 -0.02083 -0.00039 0.04664 32 11 C 1S 0.07133 -0.01913 -0.00637 -0.01165 -0.01674 33 1PX -0.40590 0.01853 0.02463 -0.00752 -0.02540 34 1PY 0.00017 -0.00561 0.00317 -0.00516 0.02611 35 1PZ 0.47245 0.01390 -0.00904 -0.00449 0.04726 36 12 H 1S 0.01344 0.56996 -0.14265 0.78318 -0.07298 37 13 H 1S -0.03327 -0.01797 0.00429 0.01441 0.00057 38 14 H 1S -0.01053 -0.01689 -0.01880 0.00847 -0.00152 39 15 H 1S -0.00553 0.04823 0.06423 -0.01204 0.01109 40 16 H 1S 0.00624 -0.00539 -0.00821 0.00401 -0.00314 41 17 O 1S 0.06854 0.00174 -0.00293 -0.00074 0.01352 42 1PX -0.02915 -0.00840 0.01126 0.00349 -0.05179 43 1PY 0.02194 0.00017 -0.00313 0.00027 0.00730 44 1PZ 0.05368 0.00866 -0.01515 -0.00227 0.05974 45 18 O 1S -0.00488 0.00036 0.00125 -0.00017 -0.00126 46 1PX 0.05280 -0.00027 -0.00492 -0.00002 0.00949 47 1PY 0.05904 0.00076 -0.00171 -0.00035 0.00696 48 1PZ -0.06205 0.00222 -0.00527 -0.00036 0.01736 49 19 S 1S 0.01325 0.00350 -0.00730 -0.00147 0.02704 50 1PX -0.06952 -0.00252 -0.00167 0.00155 -0.00677 51 1PY -0.12424 -0.00078 0.00438 0.00036 -0.01340 52 1PZ 0.11746 -0.00338 0.00699 0.00014 -0.02398 53 1D 0 0.00214 0.00085 -0.00347 -0.00009 0.00955 54 1D+1 -0.02390 0.00045 0.00056 -0.00014 0.00042 55 1D-1 0.01938 0.00118 -0.00299 -0.00041 0.01064 56 1D+2 0.02281 0.00155 -0.00096 -0.00057 0.00738 57 1D-2 0.02167 -0.00011 -0.00309 0.00017 0.00565 21 22 23 24 25 21 6 C 1S 1.10503 22 1PX -0.06156 1.06989 23 1PY 0.01430 -0.01884 0.98959 24 1PZ -0.03209 -0.00276 -0.01116 1.06984 25 7 H 1S -0.00209 -0.01046 0.00192 0.01753 0.82068 26 8 H 1S -0.02016 -0.00606 0.02586 -0.00261 0.00939 27 9 H 1S 0.04706 0.01673 -0.06957 0.00730 0.00355 28 10 C 1S 0.00431 0.00211 0.00056 0.00020 0.54685 29 1PX -0.00696 0.00675 0.00282 -0.01613 0.42033 30 1PY 0.00399 0.00441 -0.00099 -0.00329 0.44107 31 1PZ -0.00330 -0.01937 -0.00032 0.03160 0.52371 32 11 C 1S 0.02378 0.01454 0.02264 0.03141 0.00411 33 1PX -0.02445 -0.06316 -0.02536 0.07405 0.01851 34 1PY -0.01568 0.00299 -0.01610 -0.04959 -0.01943 35 1PZ -0.00643 0.05630 -0.00474 -0.12792 -0.01594 36 12 H 1S -0.01858 -0.01539 -0.01225 -0.00731 -0.00256 37 13 H 1S 0.57195 -0.68699 0.21322 -0.34179 0.00094 38 14 H 1S 0.00351 0.00407 0.00115 0.00188 0.00014 39 15 H 1S -0.00784 -0.00926 -0.00745 -0.00596 0.04351 40 16 H 1S -0.00127 -0.00159 -0.00156 0.00036 0.02283 41 17 O 1S 0.00025 0.01192 0.00061 -0.02401 -0.00579 42 1PX 0.00126 -0.00695 0.00074 0.01791 0.01195 43 1PY 0.00058 0.00361 0.00060 -0.00622 0.00517 44 1PZ -0.00083 0.00591 -0.00051 -0.01643 -0.04060 45 18 O 1S -0.00001 -0.00054 -0.00019 0.00091 -0.00040 46 1PX -0.00009 0.01275 0.00090 -0.02518 0.00894 47 1PY -0.00013 0.01299 0.00018 -0.02675 -0.00747 48 1PZ -0.00039 -0.01666 -0.00096 0.03147 -0.02557 49 19 S 1S -0.00036 0.00308 0.00027 -0.00740 -0.00012 50 1PX 0.00016 -0.01795 -0.00034 0.03675 -0.00186 51 1PY 0.00000 -0.02463 -0.00097 0.04994 0.01217 52 1PZ 0.00094 0.03003 0.00198 -0.05645 0.06122 53 1D 0 -0.00012 -0.00074 0.00005 0.00110 0.01113 54 1D+1 -0.00021 -0.00558 -0.00041 0.01042 -0.01166 55 1D-1 -0.00005 0.00308 0.00004 -0.00689 -0.00922 56 1D+2 -0.00015 0.00442 -0.00021 -0.00972 -0.00036 57 1D-2 0.00028 0.00442 0.00051 -0.00810 -0.00220 26 27 28 29 30 26 8 H 1S 0.85972 27 9 H 1S -0.01453 0.83814 28 10 C 1S -0.00761 -0.00994 1.13087 29 1PX 0.01321 0.01323 0.07128 1.08544 30 1PY -0.00096 -0.00547 -0.00789 0.04337 1.18145 31 1PZ 0.00309 -0.00389 -0.02119 -0.04764 0.00136 32 11 C 1S 0.00557 -0.00628 -0.02761 -0.01952 -0.02518 33 1PX -0.00731 0.00904 -0.03694 -0.09879 -0.04815 34 1PY -0.00394 0.00592 0.02384 0.03658 0.02027 35 1PZ 0.00077 -0.00309 0.03186 0.10395 0.05121 36 12 H 1S -0.01444 0.01079 -0.00790 0.01209 -0.00598 37 13 H 1S -0.01152 -0.01160 0.00498 -0.00852 0.00090 38 14 H 1S -0.00085 0.00891 0.00990 0.00659 0.00696 39 15 H 1S 0.00035 -0.00187 0.00409 -0.00148 0.01458 40 16 H 1S -0.00404 0.01818 0.54636 0.15730 -0.79655 41 17 O 1S 0.00059 -0.00080 0.00948 0.02474 0.00489 42 1PX -0.00055 0.00172 0.01618 0.00604 -0.00293 43 1PY 0.00014 -0.00032 0.02105 0.03663 0.03189 44 1PZ -0.00034 -0.00331 -0.03522 -0.03510 -0.02301 45 18 O 1S -0.00022 0.00017 0.00016 -0.00424 0.00248 46 1PX 0.00154 0.00009 0.03877 0.06483 0.03232 47 1PY 0.00042 -0.00014 0.02852 0.03753 0.01120 48 1PZ -0.00161 -0.00174 -0.06486 -0.08744 -0.06041 49 19 S 1S 0.00061 -0.00099 0.01864 0.05553 0.03534 50 1PX -0.00115 -0.00099 -0.08511 -0.11688 -0.08341 51 1PY -0.00136 0.00062 -0.06588 -0.11890 -0.03465 52 1PZ 0.00301 0.00191 0.13018 0.22311 0.13484 53 1D 0 0.00020 -0.00032 -0.00060 0.00781 0.01005 54 1D+1 -0.00048 -0.00027 -0.02910 -0.04410 -0.03128 55 1D-1 0.00004 -0.00074 -0.01259 -0.01493 -0.00342 56 1D+2 -0.00004 -0.00010 0.01213 0.01383 0.02226 57 1D-2 0.00034 -0.00037 0.01710 0.03165 0.01429 31 32 33 34 35 31 1PZ 1.18136 32 11 C 1S 0.02337 1.14158 33 1PX 0.13853 0.01295 0.92344 34 1PY -0.07227 0.05172 -0.00145 1.05249 35 1PZ -0.21989 0.04935 0.16171 -0.08466 0.89126 36 12 H 1S 0.00085 -0.01234 0.01015 0.00998 -0.00365 37 13 H 1S 0.00090 -0.00692 0.00717 0.00602 0.00353 38 14 H 1S -0.00155 0.55457 -0.10620 0.77022 -0.23787 39 15 H 1S 0.00332 0.55987 0.56906 -0.15592 0.55069 40 16 H 1S -0.00450 0.01136 0.01118 -0.00755 -0.00618 41 17 O 1S -0.04449 -0.00290 0.05624 -0.02804 -0.07463 42 1PX -0.01074 -0.06734 -0.17129 0.08722 0.23048 43 1PY -0.05389 0.03089 0.08899 -0.01538 -0.10387 44 1PZ 0.00760 0.06018 0.23519 -0.10609 -0.28171 45 18 O 1S -0.00781 0.00119 -0.00477 0.00243 0.00993 46 1PX -0.07572 -0.00173 0.01892 -0.00768 -0.03407 47 1PY -0.08289 -0.00911 0.00264 -0.00338 -0.00414 48 1PZ 0.11333 0.01150 0.04660 -0.02377 -0.05553 49 19 S 1S -0.08531 0.02147 0.08159 -0.03482 -0.11050 50 1PX 0.22332 0.00065 -0.00345 -0.00066 -0.00012 51 1PY 0.19319 0.03008 -0.00070 0.00659 0.00905 52 1PZ -0.28125 -0.02758 -0.07526 0.03593 0.06898 53 1D 0 0.01374 0.00429 0.03015 -0.01639 -0.03919 54 1D+1 0.05766 0.00380 0.00270 -0.00079 0.00320 55 1D-1 0.01184 0.00056 0.02574 -0.01308 -0.03996 56 1D+2 -0.03819 -0.00062 0.01591 -0.00744 -0.01625 57 1D-2 -0.05154 -0.00043 0.02032 -0.01250 -0.03157 36 37 38 39 40 36 12 H 1S 0.85943 37 13 H 1S -0.01403 0.84463 38 14 H 1S 0.01972 -0.00334 0.85588 39 15 H 1S 0.00430 0.01005 -0.01378 0.85740 40 16 H 1S 0.00866 0.00002 0.00278 0.00128 0.82216 41 17 O 1S -0.00080 0.00039 -0.00102 -0.00521 0.00527 42 1PX -0.00014 -0.00213 -0.00658 0.00326 0.00810 43 1PY -0.00073 -0.00008 0.00604 0.00805 -0.01770 44 1PZ -0.00120 0.00217 0.00148 0.00019 0.00009 45 18 O 1S 0.00016 0.00012 0.00136 0.00329 0.00017 46 1PX -0.00071 -0.00013 -0.00029 -0.01367 0.00123 47 1PY -0.00022 0.00032 -0.00707 -0.00785 0.00709 48 1PZ 0.00027 0.00074 -0.00531 0.01288 0.00175 49 19 S 1S -0.00074 0.00093 0.00579 0.00233 -0.00066 50 1PX 0.00051 -0.00071 -0.00563 0.00466 -0.00108 51 1PY 0.00143 -0.00038 0.02255 0.03041 -0.01870 52 1PZ -0.00150 -0.00126 0.01105 -0.02495 0.00179 53 1D 0 -0.00024 0.00018 -0.00544 -0.00024 -0.00688 54 1D+1 0.00032 0.00022 -0.00073 0.00730 0.00213 55 1D-1 -0.00045 0.00037 -0.00167 -0.00859 -0.00529 56 1D+2 -0.00014 0.00043 -0.00396 -0.00286 -0.00864 57 1D-2 -0.00056 -0.00011 -0.00683 -0.00538 -0.00025 41 42 43 44 45 41 17 O 1S 1.88961 42 1PX -0.06381 1.62433 43 1PY 0.20100 0.15654 1.50731 44 1PZ -0.03415 0.08147 0.00409 1.62234 45 18 O 1S 0.04112 -0.06367 -0.07395 -0.04199 1.87612 46 1PX -0.06548 0.07208 0.06400 0.14096 0.23427 47 1PY -0.07747 -0.24762 0.10549 -0.06310 -0.09631 48 1PZ -0.05765 0.05982 0.12263 -0.19711 0.06902 49 19 S 1S 0.03903 0.14094 -0.14129 0.01783 0.06779 50 1PX -0.10450 0.35332 0.30023 0.00648 0.32950 51 1PY 0.31466 0.39486 -0.56092 -0.03402 -0.10128 52 1PZ 0.04554 0.02025 -0.15950 0.52750 0.11370 53 1D 0 -0.06566 0.00912 0.20199 0.01368 -0.05246 54 1D+1 0.00340 -0.04424 -0.00299 -0.14176 0.04093 55 1D-1 -0.01207 0.02509 -0.00500 0.21586 -0.02011 56 1D+2 -0.04652 -0.26099 0.05784 -0.01922 0.04865 57 1D-2 -0.08872 0.12177 0.34654 0.04763 -0.08025 46 47 48 49 50 46 1PX 1.48111 47 1PY 0.12981 1.62205 48 1PZ -0.02484 0.01051 1.66285 49 19 S 1S -0.16127 0.12498 0.00531 1.87528 50 1PX -0.48386 0.37723 -0.34160 -0.13572 0.79438 51 1PY 0.25136 0.43822 0.08988 -0.14175 0.05463 52 1PZ -0.41219 0.16180 0.44667 -0.17784 0.02503 53 1D 0 0.13035 0.03714 0.19236 0.09377 -0.07297 54 1D+1 -0.16608 0.06343 0.17909 -0.01785 0.06352 55 1D-1 0.11425 0.02066 -0.08665 0.02422 -0.01338 56 1D+2 -0.04951 0.27012 -0.09889 -0.01286 0.08023 57 1D-2 0.29898 0.18342 0.16802 0.14495 -0.05571 51 52 53 54 55 51 1PY 0.81588 52 1PZ 0.02104 0.85525 53 1D 0 -0.07416 -0.03195 0.07302 54 1D+1 0.01655 0.04820 -0.00070 0.05398 55 1D-1 0.02348 0.00529 0.00599 -0.03411 0.03951 56 1D+2 -0.06038 0.02179 -0.00430 0.01301 -0.00269 57 1D-2 -0.05147 -0.07235 0.10770 -0.02394 0.02485 56 57 56 1D+2 0.09254 57 1D-2 0.00272 0.19654 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10813 2 1PX 0.00000 0.99632 3 1PY 0.00000 0.00000 1.00124 4 1PZ 0.00000 0.00000 0.00000 0.93887 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11304 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 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 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.01546 7 1PY 0.00000 1.07982 8 1PZ 0.00000 0.00000 1.06316 9 3 C 1S 0.00000 0.00000 0.00000 1.08736 10 1PX 0.00000 0.00000 0.00000 0.00000 0.90312 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 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 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.92505 12 1PZ 0.00000 0.85925 13 4 C 1S 0.00000 0.00000 1.08722 14 1PX 0.00000 0.00000 0.00000 1.00069 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98859 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 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 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.11895 17 5 C 1S 0.00000 1.10820 18 1PX 0.00000 0.00000 0.95805 19 1PY 0.00000 0.00000 0.00000 1.05191 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.93319 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 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 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10503 22 1PX 0.00000 1.06989 23 1PY 0.00000 0.00000 0.98959 24 1PZ 0.00000 0.00000 0.00000 1.06984 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.82068 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 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 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85972 27 9 H 1S 0.00000 0.83814 28 10 C 1S 0.00000 0.00000 1.13087 29 1PX 0.00000 0.00000 0.00000 1.08544 30 1PY 0.00000 0.00000 0.00000 0.00000 1.18145 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 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 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.18136 32 11 C 1S 0.00000 1.14158 33 1PX 0.00000 0.00000 0.92344 34 1PY 0.00000 0.00000 0.00000 1.05249 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.89126 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 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 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85943 37 13 H 1S 0.00000 0.84463 38 14 H 1S 0.00000 0.00000 0.85588 39 15 H 1S 0.00000 0.00000 0.00000 0.85740 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.82216 41 17 O 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 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 O 1S 1.88961 42 1PX 0.00000 1.62433 43 1PY 0.00000 0.00000 1.50731 44 1PZ 0.00000 0.00000 0.00000 1.62234 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87612 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 1.48111 47 1PY 0.00000 1.62205 48 1PZ 0.00000 0.00000 1.66285 49 19 S 1S 0.00000 0.00000 0.00000 1.87528 50 1PX 0.00000 0.00000 0.00000 0.00000 0.79438 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 0.81588 52 1PZ 0.00000 0.85525 53 1D 0 0.00000 0.00000 0.07302 54 1D+1 0.00000 0.00000 0.00000 0.05398 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.03951 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1D+2 0.09254 57 1D-2 0.00000 0.19654 Gross orbital populations: 1 1 1 C 1S 1.10813 2 1PX 0.99632 3 1PY 1.00124 4 1PZ 0.93887 5 2 C 1S 1.11304 6 1PX 1.01546 7 1PY 1.07982 8 1PZ 1.06316 9 3 C 1S 1.08736 10 1PX 0.90312 11 1PY 0.92505 12 1PZ 0.85925 13 4 C 1S 1.08722 14 1PX 1.00069 15 1PY 0.98859 16 1PZ 1.11895 17 5 C 1S 1.10820 18 1PX 0.95805 19 1PY 1.05191 20 1PZ 0.93319 21 6 C 1S 1.10503 22 1PX 1.06989 23 1PY 0.98959 24 1PZ 1.06984 25 7 H 1S 0.82068 26 8 H 1S 0.85972 27 9 H 1S 0.83814 28 10 C 1S 1.13087 29 1PX 1.08544 30 1PY 1.18145 31 1PZ 1.18136 32 11 C 1S 1.14158 33 1PX 0.92344 34 1PY 1.05249 35 1PZ 0.89126 36 12 H 1S 0.85943 37 13 H 1S 0.84463 38 14 H 1S 0.85588 39 15 H 1S 0.85740 40 16 H 1S 0.82216 41 17 O 1S 1.88961 42 1PX 1.62433 43 1PY 1.50731 44 1PZ 1.62234 45 18 O 1S 1.87612 46 1PX 1.48111 47 1PY 1.62205 48 1PZ 1.66285 49 19 S 1S 1.87528 50 1PX 0.79438 51 1PY 0.81588 52 1PZ 0.85525 53 1D 0 0.07302 54 1D+1 0.05398 55 1D-1 0.03951 56 1D+2 0.09254 57 1D-2 0.19654 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.044560 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.271476 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.774781 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.195445 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.051344 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.234349 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 O 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.820681 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859724 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838138 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.579109 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.008773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859433 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 O 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.844635 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.855876 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857404 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.822164 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643582 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.642139 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 O 0.000000 19 S 4.796387 Mulliken charges: 1 1 C -0.044560 2 C -0.271476 3 C 0.225219 4 C -0.195445 5 C -0.051344 6 C -0.234349 7 H 0.179319 8 H 0.140276 9 H 0.161862 10 C -0.579109 11 C -0.008773 12 H 0.140567 13 H 0.155365 14 H 0.144124 15 H 0.142596 16 H 0.177836 17 O -0.643582 18 O -0.642139 19 S 1.203613 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.095716 2 C -0.109614 3 C 0.225219 4 C -0.195445 5 C 0.089223 6 C -0.078984 10 C -0.221953 11 C 0.277947 17 O -0.643582 18 O -0.642139 19 S 1.203613 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0190 Y= 0.8688 Z= -0.1766 Tot= 3.1465 N-N= 3.382732070005D+02 E-N=-6.050921973408D+02 KE=-3.430112894316D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.158594 -0.901555 2 O -1.103655 -1.090794 3 O -1.071448 -0.885884 4 O -1.016783 -1.002398 5 O -0.990198 -1.000753 6 O -0.904625 -0.906104 7 O -0.852524 -0.862546 8 O -0.778460 -0.777614 9 O -0.754656 -0.663599 10 O -0.716477 -0.681683 11 O -0.637541 -0.621366 12 O -0.613822 -0.578136 13 O -0.591428 -0.607091 14 O -0.569944 -0.466320 15 O -0.547479 -0.438123 16 O -0.539048 -0.430281 17 O -0.531050 -0.524580 18 O -0.515953 -0.509689 19 O -0.514031 -0.436715 20 O -0.496357 -0.463750 21 O -0.480159 -0.441975 22 O -0.459921 -0.439501 23 O -0.447137 -0.342004 24 O -0.438798 -0.441370 25 O -0.425546 -0.272957 26 O -0.399653 -0.368212 27 O -0.374971 -0.366121 28 O -0.343647 -0.305203 29 O -0.308750 -0.324243 30 V -0.038487 -0.280375 31 V -0.014930 -0.193992 32 V 0.018636 -0.192385 33 V 0.028930 -0.219776 34 V 0.043070 -0.178228 35 V 0.087793 -0.193029 36 V 0.100558 -0.087607 37 V 0.139688 -0.209033 38 V 0.140625 -0.208662 39 V 0.159856 -0.220855 40 V 0.166832 -0.196577 41 V 0.174972 -0.236195 42 V 0.180258 -0.201323 43 V 0.187378 -0.211595 44 V 0.199059 -0.232065 45 V 0.202253 -0.238680 46 V 0.202712 -0.244809 47 V 0.208612 -0.241967 48 V 0.211918 -0.241486 49 V 0.218750 -0.222332 50 V 0.221925 -0.209680 51 V 0.223116 -0.228477 52 V 0.236795 -0.258970 53 V 0.270202 -0.066539 54 V 0.279617 -0.119631 55 V 0.285955 -0.100616 56 V 0.292277 -0.103228 57 V 0.321566 -0.036951 Total kinetic energy from orbitals=-3.430112894316D+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 -0.000592221 0.001040186 0.000068837 2 6 0.000866369 0.000709838 0.001040745 3 6 -0.001426537 0.001086523 -0.002073009 4 6 -0.000582674 -0.002607602 -0.002016933 5 6 0.001680207 -0.000182449 0.000983519 6 6 -0.000062832 -0.000965027 0.000376534 7 1 -0.000385846 -0.000323535 0.000333810 8 1 0.000035981 0.000000561 0.000016133 9 1 0.000025399 0.000049394 0.000039290 10 6 0.006865579 0.002711598 -0.007319264 11 6 0.011148073 -0.003102997 -0.009048879 12 1 0.000102862 -0.000032607 0.000045153 13 1 0.000025002 0.000056083 0.000055668 14 1 0.000733304 -0.000277803 -0.000869057 15 1 -0.000466159 0.000104697 0.000414859 16 1 0.000222300 0.000137082 -0.000414100 17 8 -0.010463651 0.004923761 0.009613198 18 8 -0.000232780 0.001239160 0.000860602 19 16 -0.007492378 -0.004566861 0.007892894 ------------------------------------------------------------------- Cartesian Forces: Max 0.011148073 RMS 0.003557581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.033970177 RMS 0.006558338 Search for a local minimum. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.01470 0.01653 0.01764 0.01872 Eigenvalues --- 0.01938 0.02034 0.02091 0.02181 0.02182 Eigenvalues --- 0.02206 0.02350 0.03021 0.04190 0.05293 Eigenvalues --- 0.08686 0.09849 0.12018 0.12576 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21866 0.21999 0.22418 0.24286 0.24536 Eigenvalues --- 0.24753 0.25000 0.25000 0.34767 0.34775 Eigenvalues --- 0.34936 0.35106 0.35260 0.35269 0.35353 Eigenvalues --- 0.35602 0.36369 0.36675 0.38428 0.39357 Eigenvalues --- 0.46794 0.47124 0.50569 0.52161 0.83233 Eigenvalues --- 1.04250 RFO step: Lambda=-2.69045379D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.29923907 RMS(Int)= 0.01577379 Iteration 2 RMS(Cart)= 0.03655213 RMS(Int)= 0.00079143 Iteration 3 RMS(Cart)= 0.00077931 RMS(Int)= 0.00075031 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00075031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56998 0.00085 0.00000 0.00157 0.00165 2.57163 R2 2.72226 -0.00001 0.00000 -0.00009 -0.00013 2.72212 R3 2.06042 -0.00003 0.00000 -0.00008 -0.00008 2.06034 R4 2.74587 -0.00168 0.00000 -0.00404 -0.00392 2.74195 R5 2.05779 -0.00004 0.00000 -0.00010 -0.00010 2.05768 R6 2.72695 -0.00486 0.00000 -0.01156 -0.01152 2.71544 R7 2.62884 0.00297 0.00000 0.00597 0.00597 2.63481 R8 2.73937 -0.00256 0.00000 -0.00632 -0.00639 2.73298 R9 2.63247 -0.00399 0.00000 -0.00806 -0.00806 2.62441 R10 2.57080 0.00039 0.00000 0.00062 0.00050 2.57130 R11 2.06055 -0.00005 0.00000 -0.00015 -0.00015 2.06040 R12 2.05503 -0.00003 0.00000 -0.00008 -0.00008 2.05495 R13 2.05255 -0.00014 0.00000 -0.00037 -0.00037 2.05218 R14 2.04708 -0.00009 0.00000 -0.00024 -0.00024 2.04684 R15 2.05105 -0.00009 0.00000 -0.00024 -0.00024 2.05081 R16 2.05241 -0.00005 0.00000 -0.00014 -0.00014 2.05227 R17 3.68644 -0.02525 0.00000 -0.20137 -0.20137 3.48506 R18 2.79918 -0.00018 0.00000 -0.00021 -0.00021 2.79897 R19 2.70683 -0.00036 0.00000 -0.00034 -0.00034 2.70650 A1 2.10761 0.00000 0.00000 0.00087 0.00066 2.10827 A2 2.11697 -0.00002 0.00000 -0.00058 -0.00065 2.11632 A3 2.05861 0.00003 0.00000 -0.00030 -0.00038 2.05823 A4 2.11705 -0.00122 0.00000 -0.00375 -0.00375 2.11330 A5 2.11599 0.00069 0.00000 0.00239 0.00229 2.11828 A6 2.05008 0.00054 0.00000 0.00159 0.00149 2.05157 A7 2.05712 0.00062 0.00000 0.00063 -0.00020 2.05691 A8 2.10513 0.00374 0.00000 0.01010 0.00924 2.11437 A9 2.11072 -0.00479 0.00000 -0.02077 -0.02154 2.08918 A10 2.07095 0.00228 0.00000 0.00686 0.00623 2.07718 A11 2.09044 -0.01186 0.00000 -0.04618 -0.04633 2.04411 A12 2.10914 0.00920 0.00000 0.03088 0.03026 2.13940 A13 2.11803 -0.00154 0.00000 -0.00572 -0.00614 2.11189 A14 2.05160 0.00066 0.00000 0.00221 0.00221 2.05381 A15 2.11353 0.00087 0.00000 0.00331 0.00333 2.11686 A16 2.09538 -0.00019 0.00000 -0.00017 -0.00046 2.09492 A17 2.06413 0.00016 0.00000 0.00045 0.00059 2.06472 A18 2.12367 0.00003 0.00000 -0.00028 -0.00013 2.12354 A19 2.12550 -0.00019 0.00000 -0.00115 -0.00115 2.12435 A20 2.10702 0.00017 0.00000 0.00077 0.00077 2.10778 A21 1.93754 -0.00002 0.00000 -0.00026 -0.00026 1.93728 A22 2.11454 0.00335 0.00000 0.02499 0.02563 2.14017 A23 2.14659 -0.00064 0.00000 -0.00725 -0.01053 2.13606 A24 1.71205 -0.02323 0.00000 -0.10304 -0.10295 1.60910 A25 1.98757 -0.00075 0.00000 0.00064 0.00069 1.98826 A26 1.71616 0.01718 0.00000 0.09207 0.09263 1.80879 A27 1.52443 0.00068 0.00000 -0.04930 -0.05041 1.47402 A28 2.14643 -0.03397 0.00000 -0.12268 -0.12268 2.02375 A29 2.24112 -0.00364 0.00000 -0.01313 -0.01313 2.22799 D1 0.01204 0.00127 0.00000 0.02193 0.02213 0.03417 D2 3.14100 0.00222 0.00000 0.04428 0.04431 -3.09787 D3 -3.13023 -0.00015 0.00000 -0.00716 -0.00698 -3.13722 D4 -0.00127 0.00079 0.00000 0.01519 0.01520 0.01393 D5 -0.00208 -0.00094 0.00000 -0.02234 -0.02217 -0.02425 D6 3.13764 -0.00114 0.00000 -0.02347 -0.02350 3.11413 D7 3.14017 0.00043 0.00000 0.00580 0.00599 -3.13702 D8 -0.00330 0.00023 0.00000 0.00467 0.00466 0.00136 D9 -0.00377 0.00068 0.00000 0.02435 0.02393 0.02015 D10 -2.99364 0.00431 0.00000 0.10024 0.10037 -2.89327 D11 -3.13319 -0.00023 0.00000 0.00280 0.00255 -3.13064 D12 0.16012 0.00340 0.00000 0.07870 0.07900 0.23912 D13 -0.01367 -0.00291 0.00000 -0.06880 -0.06888 -0.08255 D14 -2.98650 -0.00131 0.00000 -0.01607 -0.01732 -3.00382 D15 2.97569 -0.00578 0.00000 -0.14212 -0.14141 2.83428 D16 0.00287 -0.00418 0.00000 -0.08939 -0.08985 -0.08698 D17 -2.67899 -0.00112 0.00000 -0.02796 -0.02779 -2.70677 D18 -0.07501 -0.00120 0.00000 -0.02945 -0.02928 -0.10429 D19 0.61902 0.00213 0.00000 0.04830 0.04813 0.66715 D20 -3.06019 0.00204 0.00000 0.04681 0.04663 -3.01356 D21 0.02391 0.00332 0.00000 0.07057 0.07081 0.09471 D22 -3.12509 0.00199 0.00000 0.04025 0.04067 -3.08442 D23 2.99486 -0.00042 0.00000 0.00951 0.00850 3.00336 D24 -0.15413 -0.00175 0.00000 -0.02080 -0.02164 -0.17577 D25 2.88866 -0.00948 0.00000 -0.19542 -0.19550 2.69316 D26 -0.54928 -0.00136 0.00000 -0.11801 -0.11840 -0.66768 D27 1.05803 -0.01586 0.00000 -0.24602 -0.24523 0.81279 D28 -0.08040 -0.00710 0.00000 -0.13894 -0.13923 -0.21963 D29 2.76484 0.00102 0.00000 -0.06152 -0.06213 2.70272 D30 -1.91104 -0.01348 0.00000 -0.18954 -0.18896 -2.10000 D31 -0.01613 -0.00137 0.00000 -0.02477 -0.02491 -0.04104 D32 3.12741 -0.00116 0.00000 -0.02360 -0.02354 3.10387 D33 3.13313 0.00001 0.00000 0.00663 0.00633 3.13945 D34 -0.00652 0.00022 0.00000 0.00780 0.00770 0.00118 D35 -0.98804 0.00107 0.00000 0.01323 0.00942 -0.97863 D36 -3.13993 -0.00077 0.00000 -0.00974 -0.00926 3.13400 D37 1.15792 -0.00034 0.00000 -0.00477 -0.00144 1.15648 D38 -1.82344 0.00133 0.00000 0.01938 0.01938 -1.80407 Item Value Threshold Converged? Maximum Force 0.033970 0.000450 NO RMS Force 0.006558 0.000300 NO Maximum Displacement 1.368503 0.001800 NO RMS Displacement 0.319731 0.001200 NO Predicted change in Energy=-1.776410D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.722316 -1.133966 -0.403973 2 6 0 -1.501536 -1.508133 0.066771 3 6 0 -0.542178 -0.522176 0.528134 4 6 0 -0.932176 0.860453 0.495673 5 6 0 -2.207979 1.215957 -0.085296 6 6 0 -3.082012 0.257790 -0.496886 7 1 0 1.424884 -0.303156 1.421468 8 1 0 -3.446852 -1.872683 -0.747573 9 1 0 -1.204703 -2.555134 0.103330 10 6 0 0.795624 -0.858006 0.731903 11 6 0 0.048902 1.801758 0.778745 12 1 0 -2.458194 2.275311 -0.148193 13 1 0 -4.058134 0.511972 -0.903190 14 1 0 0.007187 2.820333 0.406570 15 1 0 0.805094 1.642394 1.541766 16 1 0 1.128967 -1.884696 0.642575 17 8 0 1.261389 0.978991 -0.341103 18 8 0 2.686828 -1.010975 0.578159 19 16 0 1.535324 -0.449660 -0.062314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360847 0.000000 3 C 2.448696 1.450977 0.000000 4 C 2.826954 2.473525 1.436947 0.000000 5 C 2.426568 2.818306 2.484410 1.446229 0.000000 6 C 1.440485 2.436000 2.847766 2.443393 1.360671 7 H 4.606707 3.442544 2.171486 2.786901 4.216128 8 H 1.090283 2.140166 3.447960 3.916540 3.393098 9 H 2.140146 1.088880 2.179981 3.448832 3.906824 10 C 3.707056 2.478307 1.394280 2.448305 3.740423 11 C 4.206774 3.723727 2.410986 1.388777 2.486612 12 H 3.429046 3.908433 3.457524 2.178329 1.090319 13 H 2.177783 3.399683 3.934475 3.442363 2.141873 14 H 4.872745 4.596447 3.389535 2.175195 2.779013 15 H 4.892514 4.173963 2.743712 2.173442 3.450766 16 H 4.060941 2.718988 2.159233 3.435948 4.612923 17 O 4.509817 3.739772 2.502385 2.350739 3.486847 18 O 5.498959 4.248656 3.266177 4.075076 5.418351 19 S 4.325795 3.218624 2.160995 2.848913 4.097209 6 7 8 9 10 6 C 0.000000 7 H 4.930199 0.000000 8 H 2.175975 5.558954 0.000000 9 H 3.434690 3.704541 2.493393 0.000000 10 C 4.217936 1.085969 4.606193 2.697527 0.000000 11 C 3.716678 2.595589 5.296363 4.583691 2.762994 12 H 2.140357 4.918397 4.306107 4.996770 4.602127 13 H 1.087430 6.010986 2.466671 4.308398 5.301823 14 H 4.114124 3.577159 5.940272 5.518721 3.775931 15 H 4.602480 2.045428 5.972929 4.871101 2.628301 16 H 4.860141 1.787600 4.782340 2.487225 1.083139 17 O 4.405626 2.185701 5.519493 4.332340 2.177805 18 O 6.003749 1.674719 6.334204 4.213538 1.903600 19 S 4.691389 1.495082 5.226533 3.459509 1.159605 11 12 13 14 15 11 C 0.000000 12 H 2.714590 0.000000 13 H 4.621709 2.497837 0.000000 14 H 1.085241 2.585134 4.854981 0.000000 15 H 1.086013 3.729020 5.559375 1.820128 0.000000 16 H 3.843830 5.549658 5.919411 4.842664 3.654286 17 O 1.844216 3.943724 5.369485 2.350017 2.047805 18 O 3.861393 6.148050 7.071653 4.678551 3.392614 19 S 2.825901 4.835393 5.737471 3.639768 2.735507 16 17 18 19 16 H 0.000000 17 O 3.030819 0.000000 18 O 1.787308 2.614743 0.000000 19 S 1.649643 1.481151 1.432216 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.520191 -1.309602 -0.162711 2 6 0 -1.222497 -1.549186 0.169698 3 6 0 -0.308079 -0.458724 0.452656 4 6 0 -0.823287 0.881460 0.395352 5 6 0 -2.187003 1.090760 -0.038295 6 6 0 -3.013589 0.038283 -0.284208 7 1 0 1.724453 -0.018737 1.077617 8 1 0 -3.210740 -2.126966 -0.371937 9 1 0 -0.829417 -2.563146 0.224766 10 6 0 1.069510 -0.667657 0.503787 11 6 0 0.095099 1.917813 0.501365 12 1 0 -2.538312 2.119199 -0.125997 13 1 0 -4.050733 0.183174 -0.577199 14 1 0 -0.083809 2.903143 0.083196 15 1 0 0.949368 1.871877 1.170348 16 1 0 1.481606 -1.666503 0.428459 17 8 0 1.233017 1.128646 -0.716622 18 8 0 2.934250 -0.671591 0.121136 19 16 0 1.667480 -0.251085 -0.398202 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3626389 0.8375859 0.6651134 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.8221360979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Exo_Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998050 0.053235 -0.021952 -0.024074 Ang= 7.16 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) = 0.599641328856 A.U. after 21 cycles NFock= 20 Conv=0.62D-08 -V/T= 1.0172 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 -0.012168770 0.010336181 -0.006044946 2 6 0.020593507 0.007435387 0.013334563 3 6 -0.173232314 0.008874925 0.006228612 4 6 -0.024980324 -0.025845380 -0.011927377 5 6 0.008735422 0.002993127 0.011436343 6 6 -0.000830526 -0.015653147 -0.000115293 7 1 -0.002986624 0.037379119 0.180775394 8 1 0.000705708 0.000605566 0.000732575 9 1 -0.001527347 -0.000046963 0.000869228 10 6 -0.609356132 -0.322005387 0.523220259 11 6 0.044974911 0.016085800 -0.009546300 12 1 0.000956482 -0.000384875 -0.000416605 13 1 -0.000175947 0.000078040 -0.000574871 14 1 -0.001767482 -0.002442721 0.002547276 15 1 -0.007003024 0.009479203 0.009047164 16 1 -0.028409907 -0.116938646 0.047769622 17 8 0.002145385 0.061199930 -0.025519030 18 8 0.198880779 -0.025491006 -0.007272807 19 16 0.585446205 0.354340849 -0.734543807 ------------------------------------------------------------------- Cartesian Forces: Max 0.734543807 RMS 0.181982981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 3.166838923 RMS 0.663716358 Search for a local minimum. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 6.06D-01 DEPred=-1.78D-02 R=-3.41D+01 Trust test=-3.41D+01 RLast= 5.68D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.79773. Iteration 1 RMS(Cart)= 0.23661680 RMS(Int)= 0.01033881 Iteration 2 RMS(Cart)= 0.02746623 RMS(Int)= 0.00014834 Iteration 3 RMS(Cart)= 0.00030658 RMS(Int)= 0.00012063 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57163 -0.09466 -0.00131 0.00000 -0.00132 2.57030 R2 2.72212 -0.18008 0.00011 0.00000 0.00011 2.72224 R3 2.06034 -0.00111 0.00006 0.00000 0.00006 2.06040 R4 2.74195 0.04303 0.00312 0.00000 0.00311 2.74506 R5 2.05768 -0.00034 0.00008 0.00000 0.00008 2.05777 R6 2.71544 0.33318 0.00919 0.00000 0.00918 2.72462 R7 2.63481 -0.40821 -0.00476 0.00000 -0.00476 2.63004 R8 2.73298 0.09656 0.00510 0.00000 0.00511 2.73809 R9 2.62441 0.70522 0.00643 0.00000 0.00643 2.63084 R10 2.57130 -0.05813 -0.00040 0.00000 -0.00038 2.57092 R11 2.06040 -0.00057 0.00012 0.00000 0.00012 2.06052 R12 2.05495 0.00039 0.00007 0.00000 0.00007 2.05501 R13 2.05218 0.13216 0.00029 0.00000 0.00029 2.05248 R14 2.04684 0.09816 0.00020 0.00000 0.00020 2.04703 R15 2.05081 -0.00310 0.00019 0.00000 0.00019 2.05100 R16 2.05227 0.00009 0.00011 0.00000 0.00011 2.05238 R17 3.48506 0.80900 0.16064 0.00000 0.16064 3.64571 R18 2.79897 -0.31176 0.00016 0.00000 0.00016 2.79913 R19 2.70650 0.16664 0.00027 0.00000 0.00027 2.70677 A1 2.10827 -0.05048 -0.00053 0.00000 -0.00050 2.10777 A2 2.11632 0.02557 0.00052 0.00000 0.00053 2.11685 A3 2.05823 0.02856 0.00030 0.00000 0.00032 2.05854 A4 2.11330 0.16667 0.00299 0.00000 0.00299 2.11629 A5 2.11828 -0.08229 -0.00182 0.00000 -0.00181 2.11647 A6 2.05157 -0.08362 -0.00119 0.00000 -0.00117 2.05040 A7 2.05691 -0.03453 0.00016 0.00000 0.00030 2.05721 A8 2.11437 -0.50325 -0.00737 0.00000 -0.00723 2.10714 A9 2.08918 0.61051 0.01718 0.00000 0.01731 2.10649 A10 2.07718 -0.29422 -0.00497 0.00000 -0.00487 2.07231 A11 2.04411 1.79697 0.03696 0.00000 0.03699 2.08110 A12 2.13940 -1.44077 -0.02414 0.00000 -0.02404 2.11535 A13 2.11189 0.25902 0.00490 0.00000 0.00497 2.11686 A14 2.05381 -0.12718 -0.00176 0.00000 -0.00176 2.05205 A15 2.11686 -0.12865 -0.00265 0.00000 -0.00266 2.11420 A16 2.09492 -0.01925 0.00037 0.00000 0.00041 2.09533 A17 2.06472 0.00986 -0.00047 0.00000 -0.00049 2.06423 A18 2.12354 0.00952 0.00011 0.00000 0.00008 2.12362 A19 2.12435 -0.08632 0.00092 0.00000 0.00092 2.12527 A20 2.10778 -0.05451 -0.00061 0.00000 -0.00061 2.10717 A21 1.93728 0.05240 0.00021 0.00000 0.00021 1.93749 A22 2.14017 -0.53873 -0.02045 0.00000 -0.02056 2.11961 A23 2.13606 0.31199 0.00840 0.00000 0.00894 2.14500 A24 1.60910 2.79047 0.08213 0.00000 0.08213 1.69123 A25 1.98826 0.06873 -0.00055 0.00000 -0.00056 1.98770 A26 1.80879 -2.01166 -0.07390 0.00000 -0.07400 1.73479 A27 1.47402 -0.16397 0.04022 0.00000 0.04041 1.51443 A28 2.02375 3.16684 0.09786 0.00000 0.09786 2.12161 A29 2.22799 -0.14289 0.01048 0.00000 0.01048 2.23847 D1 0.03417 -0.13840 -0.01765 0.00000 -0.01768 0.01648 D2 -3.09787 -0.23503 -0.03535 0.00000 -0.03536 -3.13322 D3 -3.13722 0.00954 0.00557 0.00000 0.00554 -3.13167 D4 0.01393 -0.08710 -0.01213 0.00000 -0.01213 0.00180 D5 -0.02425 0.07987 0.01769 0.00000 0.01766 -0.00659 D6 3.11413 0.12625 0.01875 0.00000 0.01876 3.13289 D7 -3.13702 -0.06326 -0.00478 0.00000 -0.00481 3.14135 D8 0.00136 -0.01688 -0.00372 0.00000 -0.00372 -0.00235 D9 0.02015 -0.03759 -0.01909 0.00000 -0.01902 0.00114 D10 -2.89327 -0.47972 -0.08007 0.00000 -0.08009 -2.97336 D11 -3.13064 0.05541 -0.00203 0.00000 -0.00199 -3.13264 D12 0.23912 -0.38672 -0.06302 0.00000 -0.06307 0.17605 D13 -0.08255 0.28542 0.05495 0.00000 0.05497 -0.02759 D14 -3.00382 0.17103 0.01382 0.00000 0.01402 -2.98980 D15 2.83428 0.57158 0.11281 0.00000 0.11270 2.94698 D16 -0.08698 0.45719 0.07168 0.00000 0.07175 -0.01523 D17 -2.70677 0.28982 0.02217 0.00000 0.02214 -2.68463 D18 -0.10429 0.11106 0.02336 0.00000 0.02333 -0.08096 D19 0.66715 -0.07395 -0.03839 0.00000 -0.03836 0.62878 D20 -3.01356 -0.25272 -0.03720 0.00000 -0.03717 -3.05073 D21 0.09471 -0.33851 -0.05649 0.00000 -0.05653 0.03819 D22 -3.08442 -0.24599 -0.03244 0.00000 -0.03251 -3.11693 D23 3.00336 0.21944 -0.00678 0.00000 -0.00661 2.99674 D24 -0.17577 0.31195 0.01726 0.00000 0.01740 -0.15837 D25 2.69316 0.96795 0.15596 0.00000 0.15598 2.84914 D26 -0.66768 0.06178 0.09445 0.00000 0.09450 -0.57318 D27 0.81279 1.62923 0.19563 0.00000 0.19552 1.00832 D28 -0.21963 0.67262 0.11107 0.00000 0.11112 -0.10851 D29 2.70272 -0.23355 0.04956 0.00000 0.04963 2.75235 D30 -2.10000 1.33389 0.15074 0.00000 0.15066 -1.94934 D31 -0.04104 0.14942 0.01987 0.00000 0.01990 -0.02114 D32 3.10387 0.10144 0.01878 0.00000 0.01877 3.12264 D33 3.13945 0.05309 -0.00505 0.00000 -0.00500 3.13446 D34 0.00118 0.00511 -0.00614 0.00000 -0.00613 -0.00495 D35 -0.97863 -0.29622 -0.00751 0.00000 -0.00691 -0.98553 D36 3.13400 -0.19631 0.00738 0.00000 0.00731 3.14131 D37 1.15648 -0.23301 0.00115 0.00000 0.00062 1.15709 D38 -1.80407 -0.21104 -0.01546 0.00000 -0.01546 -1.81952 Item Value Threshold Converged? Maximum Force 3.166839 0.000450 NO RMS Force 0.663716 0.000300 NO Maximum Displacement 1.095947 0.001800 NO RMS Displacement 0.254943 0.001200 NO Predicted change in Energy=-5.567471D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.759118 -1.133262 -0.428177 2 6 0 -1.587462 -1.541287 0.129260 3 6 0 -0.616738 -0.583227 0.629185 4 6 0 -0.934376 0.818721 0.517617 5 6 0 -2.180546 1.202485 -0.114198 6 6 0 -3.064571 0.268515 -0.558132 7 1 0 1.238392 -0.444372 1.746141 8 1 0 -3.492120 -1.852114 -0.795261 9 1 0 -1.344900 -2.598572 0.224481 10 6 0 0.656160 -0.994890 1.012929 11 6 0 0.043603 1.763411 0.816416 12 1 0 -2.390805 2.268132 -0.209695 13 1 0 -4.009403 0.549370 -1.017472 14 1 0 -0.051242 2.796678 0.498085 15 1 0 0.804675 1.604985 1.574850 16 1 0 0.920687 -2.045332 1.016267 17 8 0 1.350904 1.157364 -0.466385 18 8 0 3.108217 -0.731820 -0.001792 19 16 0 1.846763 -0.238411 -0.467550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360146 0.000000 3 C 2.451600 1.452621 0.000000 4 C 2.834510 2.479310 1.441805 0.000000 5 C 2.426736 2.817677 2.487345 1.448932 0.000000 6 C 1.440545 2.435106 2.850803 2.449019 1.360470 7 H 4.602424 3.435545 2.169879 2.797427 4.226362 8 H 1.090317 2.139878 3.450644 3.924164 3.393324 9 H 2.138482 1.088923 2.180738 3.454323 3.906538 10 C 3.709455 2.472501 1.391760 2.462585 3.761087 11 C 4.218408 3.748810 2.444957 1.392178 2.475382 12 H 3.428246 3.907930 3.461399 2.179669 1.090381 13 H 2.177552 3.398771 3.937567 3.447440 2.141771 14 H 4.861583 4.616703 3.429393 2.166246 2.729520 15 H 4.920441 4.208453 2.775423 2.181800 3.453467 16 H 4.057000 2.707702 2.156678 3.448582 4.630758 17 O 4.705391 4.033795 2.846321 2.511064 3.549255 18 O 5.896489 4.766740 3.780939 4.360794 5.632512 19 S 4.692169 3.721232 2.718559 3.134137 4.291883 6 7 8 9 10 6 C 0.000000 7 H 4.932887 0.000000 8 H 2.176257 5.551415 0.000000 9 H 3.433648 3.691805 2.491511 0.000000 10 C 4.231816 1.086123 4.605716 2.682851 0.000000 11 C 3.712794 2.676979 5.307623 4.615757 2.832326 12 H 2.138653 4.934981 4.304905 4.996721 4.628836 13 H 1.087465 6.013687 2.466594 4.307152 5.317401 14 H 4.072758 3.704755 5.926521 5.554920 3.891205 15 H 4.615933 2.101741 6.002617 4.910607 2.664050 16 H 4.869795 1.787939 4.774080 2.462902 1.083243 17 O 4.504985 2.733768 5.711392 4.674581 2.702450 18 O 6.278018 2.575683 6.741596 4.833862 2.666730 19 S 4.938257 2.304987 5.587048 4.029390 2.044899 11 12 13 14 15 11 C 0.000000 12 H 2.689607 0.000000 13 H 4.611279 2.495296 0.000000 14 H 1.085344 2.500774 4.797327 0.000000 15 H 1.086072 3.719605 5.568645 1.819931 0.000000 16 H 3.913533 5.574490 5.930798 4.965705 3.694631 17 O 1.929224 3.911532 5.422752 2.362957 2.159946 18 O 4.035778 6.267550 7.302984 4.762600 3.640434 19 S 2.984501 4.930135 5.934450 3.707646 2.942015 16 17 18 19 16 H 0.000000 17 O 3.555363 0.000000 18 O 2.747189 2.621643 0.000000 19 S 2.514815 1.481238 1.432358 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.682772 -1.181620 -0.367587 2 6 0 -1.486712 -1.554506 0.161933 3 6 0 -0.521544 -0.567092 0.613122 4 6 0 -0.871431 0.825606 0.483609 5 6 0 -2.143683 1.171226 -0.117496 6 6 0 -3.021031 0.210778 -0.515842 7 1 0 1.362951 -0.368154 1.670231 8 1 0 -3.411363 -1.922428 -0.697968 9 1 0 -1.219500 -2.604528 0.270589 10 6 0 0.770561 -0.945110 0.966058 11 6 0 0.095235 1.795708 0.733848 12 1 0 -2.378796 2.230251 -0.227574 13 1 0 -3.984837 0.463118 -0.951712 14 1 0 -0.030548 2.820159 0.398215 15 1 0 0.881827 1.668131 1.471784 16 1 0 1.056827 -1.989719 0.982088 17 8 0 1.375798 1.190158 -0.575874 18 8 0 3.185104 -0.653362 -0.127700 19 16 0 1.900280 -0.195070 -0.564559 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1138992 0.7248996 0.6093528 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9067367883 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 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Exo_Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999850 0.015102 -0.005697 -0.006351 Ang= 1.99 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998976 -0.038246 0.016427 0.017713 Ang= -5.19 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) = -0.727121334643E-02 A.U. after 17 cycles NFock= 16 Conv=0.84D-08 -V/T= 0.9998 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 -0.004419453 0.005891909 -0.001990574 2 6 0.007143940 0.002901165 0.005457994 3 6 -0.029165873 0.008336984 -0.006381591 4 6 -0.011592749 -0.017099044 -0.005676739 5 6 0.006146198 0.001059140 0.004854097 6 6 -0.001161167 -0.006933776 0.000014004 7 1 -0.003986178 -0.001537870 0.014505281 8 1 0.000018799 -0.000068802 -0.000000322 9 1 -0.000110965 -0.000067583 0.000140392 10 6 0.019955958 -0.001868404 -0.007633140 11 6 0.030805583 0.000595426 -0.016187244 12 1 0.000181729 0.000005758 -0.000116711 13 1 -0.000017352 0.000099270 -0.000123853 14 1 0.000197048 -0.000059874 -0.000659243 15 1 -0.001842589 0.001501502 0.003513794 16 1 -0.002537601 -0.005539391 0.004975384 17 8 -0.023317590 0.024811395 0.016303106 18 8 0.010925025 -0.000406223 0.002766481 19 16 0.002777238 -0.011621583 -0.013761116 ------------------------------------------------------------------- Cartesian Forces: Max 0.030805583 RMS 0.009862313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.044465540 RMS 0.009690098 Search for a local minimum. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 ITU= 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.01527 0.01684 0.01774 0.01876 Eigenvalues --- 0.01965 0.02034 0.02092 0.02180 0.02187 Eigenvalues --- 0.02349 0.02845 0.03786 0.04231 0.05485 Eigenvalues --- 0.08323 0.11370 0.12003 0.12695 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.21998 0.22387 0.22865 0.24253 0.24473 Eigenvalues --- 0.24706 0.24889 0.34767 0.34775 0.34936 Eigenvalues --- 0.35106 0.35153 0.35269 0.35353 0.35566 Eigenvalues --- 0.36348 0.36596 0.38320 0.39197 0.44864 Eigenvalues --- 0.46942 0.50566 0.52140 0.81609 1.03168 Eigenvalues --- 1.90275 RFO step: Lambda=-1.29624081D-02 EMin= 2.29315659D-03 Quartic linear search produced a step of -0.34936. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.519 Iteration 1 RMS(Cart)= 0.05497352 RMS(Int)= 0.00160151 Iteration 2 RMS(Cart)= 0.00209107 RMS(Int)= 0.00048258 Iteration 3 RMS(Cart)= 0.00000358 RMS(Int)= 0.00048258 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57030 0.00232 -0.00011 0.00209 0.00198 2.57229 R2 2.72224 -0.00754 0.00001 -0.00575 -0.00574 2.71650 R3 2.06040 0.00003 0.00001 0.00000 0.00000 2.06040 R4 2.74506 -0.00540 0.00028 -0.00621 -0.00593 2.73913 R5 2.05777 0.00005 0.00001 0.00000 0.00001 2.05778 R6 2.72462 -0.00251 0.00082 -0.00695 -0.00613 2.71849 R7 2.63004 0.01820 -0.00042 0.01450 0.01408 2.64413 R8 2.73809 -0.00412 0.00045 -0.00603 -0.00559 2.73250 R9 2.63084 0.02206 0.00057 0.01154 0.01211 2.64294 R10 2.57092 0.00192 -0.00004 0.00147 0.00143 2.57235 R11 2.06052 -0.00002 0.00001 -0.00008 -0.00007 2.06045 R12 2.05501 0.00009 0.00001 0.00005 0.00005 2.05507 R13 2.05248 0.00688 0.00003 0.00591 0.00593 2.05841 R14 2.04703 0.00477 0.00002 0.00406 0.00408 2.05111 R15 2.05100 0.00012 0.00002 0.00000 0.00002 2.05103 R16 2.05238 0.00094 0.00001 0.00077 0.00078 2.05316 R17 3.64571 -0.01406 0.01423 -0.14050 -0.12627 3.51944 R18 2.79913 0.01593 0.00001 0.00599 0.00601 2.80514 R19 2.70677 0.01066 0.00002 0.00312 0.00315 2.70991 A1 2.10777 -0.00168 -0.00006 -0.00169 -0.00175 2.10603 A2 2.11685 0.00078 0.00004 0.00065 0.00069 2.11754 A3 2.05854 0.00091 0.00002 0.00103 0.00105 2.05960 A4 2.11629 0.00206 0.00026 0.00082 0.00108 2.11738 A5 2.11647 -0.00111 -0.00017 -0.00038 -0.00055 2.11591 A6 2.05040 -0.00096 -0.00011 -0.00046 -0.00057 2.04983 A7 2.05721 0.00044 -0.00003 0.00097 0.00094 2.05815 A8 2.10714 -0.00668 -0.00070 -0.00220 -0.00290 2.10424 A9 2.10649 0.00710 0.00148 0.00156 0.00305 2.10954 A10 2.07231 -0.00246 -0.00048 -0.00045 -0.00092 2.07139 A11 2.08110 0.02202 0.00326 0.00876 0.01202 2.09312 A12 2.11535 -0.01898 -0.00217 -0.00947 -0.01163 2.10373 A13 2.11686 0.00308 0.00041 0.00151 0.00191 2.11877 A14 2.05205 -0.00164 -0.00016 -0.00126 -0.00142 2.05063 A15 2.11420 -0.00142 -0.00023 -0.00032 -0.00056 2.11365 A16 2.09533 -0.00130 0.00002 -0.00157 -0.00155 2.09378 A17 2.06423 0.00073 -0.00003 0.00109 0.00106 2.06529 A18 2.12362 0.00057 0.00002 0.00047 0.00049 2.12411 A19 2.12527 -0.00581 0.00008 -0.02457 -0.02677 2.09850 A20 2.10717 -0.00318 -0.00005 -0.01885 -0.02119 2.08598 A21 1.93749 0.00111 0.00002 -0.01306 -0.01582 1.92167 A22 2.11961 -0.00653 -0.00177 -0.00509 -0.00687 2.11274 A23 2.14500 0.00298 0.00056 0.00435 0.00490 2.14989 A24 1.69123 0.03057 0.00727 0.00162 0.00886 1.70009 A25 1.98770 0.00079 -0.00004 0.00007 0.00005 1.98774 A26 1.73479 -0.02463 -0.00651 -0.00632 -0.01284 1.72195 A27 1.51443 0.00272 0.00350 0.00788 0.01134 1.52576 A28 2.12161 0.04447 0.00867 0.00228 0.01095 2.13256 A29 2.23847 -0.00883 0.00093 -0.01640 -0.01548 2.22299 D1 0.01648 -0.00174 -0.00155 0.00402 0.00246 0.01894 D2 -3.13322 -0.00363 -0.00313 0.00101 -0.00211 -3.13534 D3 -3.13167 0.00041 0.00050 0.00099 0.00149 -3.13018 D4 0.00180 -0.00147 -0.00107 -0.00201 -0.00308 -0.00128 D5 -0.00659 0.00144 0.00158 -0.00215 -0.00058 -0.00717 D6 3.13289 0.00164 0.00166 -0.00430 -0.00264 3.13025 D7 3.14135 -0.00064 -0.00041 0.00078 0.00036 -3.14147 D8 -0.00235 -0.00044 -0.00033 -0.00137 -0.00170 -0.00405 D9 0.00114 -0.00106 -0.00171 0.00289 0.00119 0.00232 D10 -2.97336 -0.00756 -0.00709 0.00048 -0.00658 -2.97995 D11 -3.13264 0.00076 -0.00019 0.00579 0.00560 -3.12704 D12 0.17605 -0.00574 -0.00556 0.00338 -0.00218 0.17387 D13 -0.02759 0.00411 0.00486 -0.01134 -0.00648 -0.03406 D14 -2.98980 0.00251 0.00115 -0.00315 -0.00196 -2.99176 D15 2.94698 0.00923 0.01003 -0.00931 0.00073 2.94770 D16 -0.01523 0.00762 0.00632 -0.00112 0.00524 -0.00999 D17 -2.68463 0.01461 0.00197 0.10090 0.10218 -2.58245 D18 -0.08096 -0.00243 0.00208 -0.02723 -0.02447 -0.10544 D19 0.62878 0.00862 -0.00341 0.09849 0.09440 0.72319 D20 -3.05073 -0.00842 -0.00330 -0.02964 -0.03225 -3.08299 D21 0.03819 -0.00449 -0.00499 0.01357 0.00858 0.04676 D22 -3.11693 -0.00290 -0.00285 0.00730 0.00444 -3.11249 D23 2.99674 0.00156 -0.00066 0.00718 0.00656 3.00331 D24 -0.15837 0.00315 0.00148 0.00091 0.00243 -0.15595 D25 2.84914 0.01135 0.01381 -0.04077 -0.02697 2.82217 D26 -0.57318 -0.00084 0.00835 -0.04375 -0.03542 -0.60860 D27 1.00832 0.02262 0.01737 -0.03271 -0.01533 0.99298 D28 -0.10851 0.00781 0.00982 -0.03339 -0.02356 -0.13207 D29 2.75235 -0.00437 0.00436 -0.03637 -0.03201 2.72034 D30 -1.94934 0.01909 0.01338 -0.02533 -0.01193 -1.96127 D31 -0.02114 0.00171 0.00175 -0.00677 -0.00501 -0.02616 D32 3.12264 0.00150 0.00167 -0.00455 -0.00289 3.11975 D33 3.13446 0.00005 -0.00046 -0.00027 -0.00072 3.13373 D34 -0.00495 -0.00015 -0.00055 0.00195 0.00141 -0.00354 D35 -0.98553 -0.00564 -0.00088 -0.06572 -0.06660 -1.05213 D36 3.14131 -0.00106 0.00068 -0.05924 -0.05858 3.08273 D37 1.15709 -0.00202 0.00029 -0.06047 -0.06016 1.09693 D38 -1.81952 -0.00360 -0.00137 -0.00906 -0.01042 -1.82995 Item Value Threshold Converged? Maximum Force 0.044466 0.000450 NO RMS Force 0.009690 0.000300 NO Maximum Displacement 0.280886 0.001800 NO RMS Displacement 0.055165 0.001200 NO Predicted change in Energy=-4.966487D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.784219 -1.128857 -0.413803 2 6 0 -1.605410 -1.546315 0.123777 3 6 0 -0.619179 -0.599043 0.604431 4 6 0 -0.924376 0.802837 0.499342 5 6 0 -2.172311 1.197217 -0.115447 6 6 0 -3.076071 0.272882 -0.541788 7 1 0 1.201527 -0.519297 1.769714 8 1 0 -3.530638 -1.841443 -0.765759 9 1 0 -1.372368 -2.605673 0.219805 10 6 0 0.659736 -1.029543 0.974349 11 6 0 0.061228 1.754482 0.780408 12 1 0 -2.371387 2.265038 -0.210204 13 1 0 -4.024790 0.564019 -0.986551 14 1 0 -0.035756 2.779291 0.436374 15 1 0 0.818245 1.617702 1.547655 16 1 0 0.881607 -2.091847 0.993778 17 8 0 1.324922 1.162943 -0.453170 18 8 0 3.207893 -0.583181 0.046160 19 16 0 1.899466 -0.204837 -0.402504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361196 0.000000 3 C 2.450490 1.449484 0.000000 4 C 2.832718 2.474545 1.438560 0.000000 5 C 2.423648 2.811685 2.481329 1.445975 0.000000 6 C 1.437509 2.432139 2.847875 2.448387 1.361229 7 H 4.585356 3.412151 2.163150 2.807374 4.228834 8 H 1.090318 2.141233 3.449286 3.922410 3.391373 9 H 2.139104 1.088930 2.177565 3.449170 3.900547 10 C 3.714520 2.474149 1.399212 2.468331 3.763855 11 C 4.223311 3.755544 2.456218 1.398586 2.470182 12 H 3.424969 3.901881 3.454971 2.176081 1.090345 13 H 2.175520 3.397019 3.934733 3.446372 2.142764 14 H 4.852883 4.612201 3.432458 2.167944 2.715204 15 H 4.936462 4.232321 2.805320 2.190821 3.447629 16 H 4.043132 2.690681 2.152304 3.447497 4.623282 17 O 4.705204 4.032344 2.828895 2.469068 3.513670 18 O 6.034462 4.909331 3.867609 4.382016 5.669438 19 S 4.773976 3.789550 2.740966 3.130945 4.315962 6 7 8 9 10 6 C 0.000000 7 H 4.926301 0.000000 8 H 2.174204 5.529022 0.000000 9 H 3.430555 3.657885 2.492692 0.000000 10 C 4.236890 1.089263 4.609382 2.680106 0.000000 11 C 3.712949 2.729300 5.312515 4.623897 2.854228 12 H 2.138975 4.943512 4.302987 4.990668 4.630889 13 H 1.087494 6.007077 2.465600 4.305530 5.322533 14 H 4.059853 3.766875 5.916968 5.552591 3.909007 15 H 4.619526 2.182425 6.019166 4.939521 2.713247 16 H 4.859334 1.782509 4.756741 2.437920 1.085401 17 O 4.490970 2.790407 5.718436 4.683026 2.699496 18 O 6.369202 2.645793 6.902915 5.009931 2.748431 19 S 5.000359 2.303158 5.682998 4.105627 2.028002 11 12 13 14 15 11 C 0.000000 12 H 2.675742 0.000000 13 H 4.608133 2.495982 0.000000 14 H 1.085356 2.477437 4.779596 0.000000 15 H 1.086486 3.699036 5.566637 1.820317 0.000000 16 H 3.938628 5.569021 5.920140 4.988009 3.751206 17 O 1.862406 3.864757 5.409494 2.292446 2.113487 18 O 3.988143 6.269485 7.395557 4.688255 3.578937 19 S 2.935529 4.937352 6.002422 3.654287 2.879897 16 17 18 19 16 H 0.000000 17 O 3.589407 0.000000 18 O 2.930128 2.616077 0.000000 19 S 2.558602 1.484416 1.434024 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.746897 -1.129052 -0.370068 2 6 0 -1.548689 -1.546652 0.122639 3 6 0 -0.546331 -0.599585 0.569120 4 6 0 -0.856534 0.802240 0.479008 5 6 0 -2.126643 1.196888 -0.088370 6 6 0 -3.044608 0.272704 -0.483552 7 1 0 1.315983 -0.520924 1.666762 8 1 0 -3.505091 -1.841514 -0.696157 9 1 0 -1.311254 -2.606008 0.207249 10 6 0 0.745753 -1.029689 0.890559 11 6 0 0.137843 1.754195 0.726071 12 1 0 -2.330096 2.264740 -0.172938 13 1 0 -4.009342 0.563988 -0.892310 14 1 0 0.027272 2.779784 0.388523 15 1 0 0.922736 1.616234 1.464558 16 1 0 0.969206 -2.091805 0.899025 17 8 0 1.355810 1.167168 -0.554753 18 8 0 3.257565 -0.578253 -0.129677 19 16 0 1.933139 -0.200132 -0.528858 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1834857 0.7114998 0.5981261 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6676739559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Exo_Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 -0.012278 0.000375 0.004769 Ang= -1.51 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) = -0.136843903318E-01 A.U. after 18 cycles NFock= 17 Conv=0.39D-08 -V/T= 0.9996 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 -0.006082776 0.006956690 -0.002656312 2 6 0.009313949 0.002611824 0.006506509 3 6 -0.030254531 0.012143791 -0.009317883 4 6 -0.016531287 -0.022532157 -0.006725755 5 6 0.007770690 0.002479654 0.006672586 6 6 -0.002375184 -0.009067858 -0.000714578 7 1 -0.004435118 -0.002462346 0.013494654 8 1 0.000160277 -0.000146856 0.000075173 9 1 -0.000177671 -0.000162001 -0.000204848 10 6 0.027495339 0.001213310 -0.002819986 11 6 0.042702975 -0.001005014 -0.022445037 12 1 -0.000097655 0.000077454 -0.000353259 13 1 0.000017061 0.000242006 -0.000151635 14 1 -0.000823549 0.000932914 0.000419278 15 1 -0.004321284 0.002269780 0.006399281 16 1 -0.000814646 -0.003494312 0.001571829 17 8 -0.030689862 0.032546996 0.020516893 18 8 0.005685714 -0.000758806 0.007013756 19 16 0.003457557 -0.021845067 -0.017280670 ------------------------------------------------------------------- Cartesian Forces: Max 0.042702975 RMS 0.012620957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.025030104 RMS 0.007026843 Search for a local minimum. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 4 DE= -6.41D-03 DEPred=-4.97D-03 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 2.5227D-01 7.0965D-01 Trust test= 1.29D+00 RLast= 2.37D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00020 0.01072 0.01659 0.01698 0.01862 Eigenvalues --- 0.01881 0.01992 0.02043 0.02092 0.02184 Eigenvalues --- 0.02352 0.02529 0.04025 0.05083 0.05592 Eigenvalues --- 0.07271 0.11542 0.12097 0.15378 0.15995 Eigenvalues --- 0.15998 0.16000 0.16000 0.16001 0.16643 Eigenvalues --- 0.21997 0.22379 0.22955 0.24255 0.24529 Eigenvalues --- 0.24684 0.31655 0.34767 0.34775 0.34936 Eigenvalues --- 0.35106 0.35266 0.35334 0.35434 0.35587 Eigenvalues --- 0.36404 0.37640 0.38301 0.40374 0.46566 Eigenvalues --- 0.50554 0.51690 0.62963 0.99119 1.05334 Eigenvalues --- 2.95376 RFO step: Lambda=-2.10629895D-02 EMin= 2.04328029D-04 Quartic linear search produced a step of 1.32809. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.432 Iteration 1 RMS(Cart)= 0.10427635 RMS(Int)= 0.02305743 Iteration 2 RMS(Cart)= 0.03297357 RMS(Int)= 0.00330317 Iteration 3 RMS(Cart)= 0.00087506 RMS(Int)= 0.00324848 Iteration 4 RMS(Cart)= 0.00000201 RMS(Int)= 0.00324848 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00324848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57229 0.00558 0.00263 0.00418 0.00682 2.57911 R2 2.71650 -0.00570 -0.00762 -0.01214 -0.01975 2.69674 R3 2.06040 -0.00004 0.00000 -0.00003 -0.00002 2.06038 R4 2.73913 -0.00658 -0.00787 -0.01253 -0.02040 2.71873 R5 2.05778 0.00010 0.00002 0.00000 0.00001 2.05779 R6 2.71849 -0.01111 -0.00814 -0.01384 -0.02199 2.69649 R7 2.64413 0.02503 0.01870 0.02833 0.04703 2.69116 R8 2.73250 -0.00607 -0.00742 -0.01226 -0.01969 2.71280 R9 2.64294 0.01846 0.01608 0.02490 0.04098 2.68392 R10 2.57235 0.00475 0.00190 0.00292 0.00482 2.57717 R11 2.06045 0.00012 -0.00009 -0.00016 -0.00025 2.06020 R12 2.05507 0.00011 0.00007 0.00009 0.00016 2.05523 R13 2.05841 0.00649 0.00788 0.01221 0.02009 2.07850 R14 2.05111 0.00328 0.00542 0.00837 0.01379 2.06490 R15 2.05103 0.00082 0.00003 0.00000 0.00003 2.05105 R16 2.05316 0.00122 0.00104 0.00151 0.00255 2.05571 R17 3.51944 -0.02457 -0.16770 -0.23649 -0.40419 3.11525 R18 2.80514 0.02402 0.00798 0.01177 0.01975 2.82489 R19 2.70991 0.00758 0.00418 0.00671 0.01088 2.72080 A1 2.10603 -0.00107 -0.00232 -0.00352 -0.00584 2.10019 A2 2.11754 0.00031 0.00092 0.00137 0.00229 2.11983 A3 2.05960 0.00078 0.00140 0.00214 0.00353 2.06313 A4 2.11738 -0.00030 0.00144 0.00216 0.00359 2.12096 A5 2.11591 -0.00017 -0.00074 -0.00099 -0.00174 2.11417 A6 2.04983 0.00045 -0.00076 -0.00119 -0.00196 2.04787 A7 2.05815 0.00076 0.00125 0.00177 0.00297 2.06111 A8 2.10424 0.00275 -0.00385 -0.00572 -0.00963 2.09461 A9 2.10954 -0.00297 0.00405 0.00452 0.00855 2.11809 A10 2.07139 0.00373 -0.00123 -0.00102 -0.00226 2.06913 A11 2.09312 -0.00375 0.01596 0.02356 0.03950 2.13262 A12 2.10373 0.00016 -0.01544 -0.02250 -0.03790 2.06583 A13 2.11877 -0.00141 0.00254 0.00373 0.00622 2.12500 A14 2.05063 0.00093 -0.00188 -0.00275 -0.00463 2.04600 A15 2.11365 0.00051 -0.00074 -0.00104 -0.00177 2.11187 A16 2.09378 -0.00160 -0.00206 -0.00328 -0.00535 2.08843 A17 2.06529 0.00102 0.00141 0.00225 0.00366 2.06895 A18 2.12411 0.00057 0.00065 0.00102 0.00167 2.12578 A19 2.09850 -0.00674 -0.03555 -0.03347 -0.08196 2.01654 A20 2.08598 -0.00165 -0.02814 -0.02249 -0.06352 2.02246 A21 1.92167 0.00049 -0.02101 -0.00939 -0.05016 1.87151 A22 2.11274 0.00272 -0.00912 -0.01069 -0.01974 2.09301 A23 2.14989 -0.00438 0.00650 0.00878 0.01477 2.16467 A24 1.70009 0.00197 0.01177 0.01244 0.02393 1.72403 A25 1.98774 0.00010 0.00006 -0.00027 -0.00004 1.98770 A26 1.72195 -0.00814 -0.01705 -0.01811 -0.03511 1.68684 A27 1.52576 0.01140 0.01506 0.01396 0.02848 1.55425 A28 2.13256 0.01845 0.01454 0.01095 0.02549 2.15806 A29 2.22299 -0.00499 -0.02055 -0.03335 -0.05391 2.16909 D1 0.01894 -0.00063 0.00327 0.00154 0.00479 0.02373 D2 -3.13534 -0.00229 -0.00281 -0.00105 -0.00383 -3.13917 D3 -3.13018 0.00062 0.00198 0.00101 0.00297 -3.12721 D4 -0.00128 -0.00104 -0.00410 -0.00158 -0.00565 -0.00693 D5 -0.00717 0.00129 -0.00077 -0.00024 -0.00103 -0.00820 D6 3.13025 0.00070 -0.00350 -0.00056 -0.00404 3.12621 D7 -3.14147 0.00008 0.00048 0.00027 0.00073 -3.14074 D8 -0.00405 -0.00051 -0.00225 -0.00005 -0.00228 -0.00633 D9 0.00232 -0.00165 0.00158 0.00012 0.00171 0.00404 D10 -2.97995 -0.00520 -0.00875 -0.00431 -0.01294 -2.99289 D11 -3.12704 -0.00004 0.00743 0.00261 0.01002 -3.11702 D12 0.17387 -0.00360 -0.00289 -0.00182 -0.00463 0.16924 D13 -0.03406 0.00312 -0.00860 -0.00294 -0.01152 -0.04558 D14 -2.99176 0.00226 -0.00260 -0.00078 -0.00331 -2.99507 D15 2.94770 0.00724 0.00096 0.00052 0.00159 2.94930 D16 -0.00999 0.00638 0.00696 0.00269 0.00980 -0.00019 D17 -2.58245 0.01316 0.13571 0.08143 0.21037 -2.37208 D18 -0.10544 0.00020 -0.03250 -0.03072 -0.05651 -0.16195 D19 0.72319 0.00913 0.12538 0.07716 0.19582 0.91900 D20 -3.08299 -0.00382 -0.04283 -0.03500 -0.07106 3.12913 D21 0.04676 -0.00261 0.01139 0.00439 0.01577 0.06253 D22 -3.11249 -0.00095 0.00590 0.00073 0.00658 -3.10591 D23 3.00331 -0.00217 0.00872 0.00723 0.01615 3.01946 D24 -0.15595 -0.00051 0.00322 0.00357 0.00696 -0.14898 D25 2.82217 0.00543 -0.03581 -0.01985 -0.05571 2.76646 D26 -0.60860 -0.00123 -0.04704 -0.02940 -0.07668 -0.68528 D27 0.99298 0.01313 -0.02036 -0.00308 -0.02329 0.96969 D28 -0.13207 0.00419 -0.03129 -0.02005 -0.05131 -0.18338 D29 2.72034 -0.00248 -0.04252 -0.02960 -0.07227 2.64807 D30 -1.96127 0.01189 -0.01584 -0.00329 -0.01888 -1.98014 D31 -0.02616 0.00048 -0.00666 -0.00274 -0.00936 -0.03552 D32 3.11975 0.00108 -0.00383 -0.00241 -0.00625 3.11350 D33 3.13373 -0.00124 -0.00096 0.00107 0.00019 3.13392 D34 -0.00354 -0.00064 0.00187 0.00139 0.00330 -0.00024 D35 -1.05213 0.00668 -0.08845 0.02624 -0.06270 -1.11483 D36 3.08273 0.00539 -0.07780 0.03868 -0.03922 3.04352 D37 1.09693 0.00376 -0.07989 0.03724 -0.04207 1.05486 D38 -1.82995 0.00992 -0.01384 -0.00906 -0.02290 -1.85285 Item Value Threshold Converged? Maximum Force 0.025030 0.000450 NO RMS Force 0.007027 0.000300 NO Maximum Displacement 0.583684 0.001800 NO RMS Displacement 0.112949 0.001200 NO Predicted change in Energy=-1.704257D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820425 -1.119468 -0.383214 2 6 0 -1.629855 -1.558833 0.118975 3 6 0 -0.613563 -0.639911 0.557786 4 6 0 -0.883683 0.757763 0.459533 5 6 0 -2.127190 1.177023 -0.122468 6 6 0 -3.076082 0.278525 -0.512599 7 1 0 1.112348 -0.700927 1.825039 8 1 0 -3.595089 -1.816827 -0.703139 9 1 0 -1.420134 -2.622475 0.221294 10 6 0 0.680669 -1.121940 0.905166 11 6 0 0.113555 1.739896 0.700566 12 1 0 -2.296561 2.249739 -0.218141 13 1 0 -4.028900 0.596114 -0.929857 14 1 0 -0.001893 2.739718 0.294294 15 1 0 0.861463 1.667712 1.487213 16 1 0 0.784507 -2.207962 0.966490 17 8 0 1.243111 1.222788 -0.383092 18 8 0 3.302802 -0.274309 0.115343 19 16 0 1.933041 -0.100252 -0.292622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364805 0.000000 3 C 2.446568 1.438688 0.000000 4 C 2.825807 2.457513 1.426923 0.000000 5 C 2.412972 2.791155 2.460703 1.435553 0.000000 6 C 1.427055 2.422054 2.837824 2.445674 1.363781 7 H 4.529709 3.341607 2.142060 2.824274 4.220674 8 H 1.090305 2.145828 3.444497 3.915615 3.384530 9 H 2.141325 1.088938 2.166643 3.430822 3.879985 10 C 3.730628 2.479414 1.424100 2.485773 3.771648 11 C 4.237780 3.776155 2.492502 1.420270 2.452580 12 H 3.413684 3.881156 3.432874 2.163669 1.090211 13 H 2.168513 3.391056 3.924966 3.442227 2.146121 14 H 4.826640 4.599842 3.444628 2.175547 2.670691 15 H 4.982285 4.299923 2.892172 2.220286 3.429853 16 H 4.000257 2.639847 2.140193 3.440259 4.595860 17 O 4.690254 4.030312 2.793230 2.334420 3.380672 18 O 6.201351 5.097168 3.958198 4.325539 5.625631 19 S 4.862350 3.871834 2.738543 3.039055 4.259795 6 7 8 9 10 6 C 0.000000 7 H 4.895592 0.000000 8 H 2.167066 5.458652 0.000000 9 H 3.420024 3.560591 2.496813 0.000000 10 C 4.252592 1.099893 4.620781 2.670704 0.000000 11 C 3.712299 2.866992 5.326792 4.648891 2.924651 12 H 2.140104 4.949917 4.296319 4.969879 4.636155 13 H 1.087579 5.975299 2.462087 4.300014 5.338450 14 H 4.019849 3.927182 5.887957 5.547058 3.968811 15 H 4.629617 2.405727 6.066342 5.021348 2.855455 16 H 4.824362 1.765146 4.703351 2.363806 1.092697 17 O 4.423102 2.931487 5.722750 4.716375 2.733806 18 O 6.433513 2.811254 7.115488 5.275531 2.866684 19 S 5.028238 2.349219 5.803049 4.227233 2.011709 11 12 13 14 15 11 C 0.000000 12 H 2.629187 0.000000 13 H 4.596352 2.498402 0.000000 14 H 1.085371 2.401701 4.723385 0.000000 15 H 1.087837 3.635947 5.559334 1.821439 0.000000 16 H 4.013287 5.546840 5.884544 5.054682 3.911256 17 O 1.648518 3.689325 5.337206 2.076046 1.960014 18 O 3.817171 6.151008 7.456804 4.476315 3.407874 19 S 2.771839 4.839167 6.036201 3.486240 2.727964 16 17 18 19 16 H 0.000000 17 O 3.715068 0.000000 18 O 3.287137 2.594622 0.000000 19 S 2.710523 1.494865 1.439783 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.854159 -0.998260 -0.363606 2 6 0 -1.662789 -1.517074 0.053720 3 6 0 -0.581833 -0.669494 0.481462 4 6 0 -0.787675 0.742396 0.464009 5 6 0 -2.036857 1.247600 -0.031093 6 6 0 -3.047127 0.414830 -0.412860 7 1 0 1.200653 -0.873944 1.651662 8 1 0 -3.677229 -1.641972 -0.674984 9 1 0 -1.500607 -2.593103 0.094261 10 6 0 0.703052 -1.227970 0.736881 11 6 0 0.267413 1.663799 0.698474 12 1 0 -2.158010 2.330474 -0.066701 13 1 0 -4.003027 0.796849 -0.763780 14 1 0 0.180827 2.686942 0.346748 15 1 0 1.049557 1.517711 1.440295 16 1 0 0.756450 -2.319354 0.741049 17 8 0 1.314218 1.149419 -0.466526 18 8 0 3.320485 -0.464921 -0.148938 19 16 0 1.942100 -0.207160 -0.475422 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2987558 0.7082640 0.5906306 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 341.5420615264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Exo_Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999512 -0.028200 -0.001444 0.013361 Ang= -3.58 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) = -0.256667796349E-01 A.U. after 18 cycles NFock= 17 Conv=0.80D-08 -V/T= 0.9993 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 -0.009517735 0.007440081 -0.003861868 2 6 0.012523843 -0.000030735 0.008391648 3 6 -0.024717013 0.014536219 -0.012352507 4 6 -0.030794074 -0.027293143 -0.005221145 5 6 0.009701289 0.006837099 0.010284086 6 6 -0.006260594 -0.012200993 -0.002569489 7 1 -0.003484605 -0.004855572 0.007918107 8 1 0.000565628 -0.000538286 0.000229300 9 1 -0.000533408 -0.000669027 -0.001003580 10 6 0.028218502 0.016274469 0.011234966 11 6 0.062005490 -0.003532362 -0.030923730 12 1 -0.001126376 0.000471288 -0.001019365 13 1 0.000096799 0.000737750 -0.000281131 14 1 -0.006339789 0.006666859 0.004768275 15 1 -0.012484033 0.006195642 0.019192698 16 1 0.006955814 0.002447606 -0.007548035 17 8 -0.037401804 0.044607632 0.014778959 18 8 -0.003139007 -0.002801519 0.013825070 19 16 0.015731072 -0.054293009 -0.025842259 ------------------------------------------------------------------- Cartesian Forces: Max 0.062005490 RMS 0.017814732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068809316 RMS 0.016980909 Search for a local minimum. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.20D-02 DEPred=-1.70D-02 R= 7.03D-01 TightC=F SS= 1.41D+00 RLast= 5.58D-01 DXNew= 4.2426D-01 1.6737D+00 Trust test= 7.03D-01 RLast= 5.58D-01 DXMaxT set to 4.24D-01 ITU= 1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00597 0.01166 0.01665 0.01700 0.01861 Eigenvalues --- 0.01884 0.01994 0.02048 0.02091 0.02186 Eigenvalues --- 0.02352 0.03015 0.04579 0.05128 0.06814 Eigenvalues --- 0.07926 0.11435 0.12117 0.15315 0.15992 Eigenvalues --- 0.15996 0.15999 0.16000 0.16049 0.16879 Eigenvalues --- 0.21995 0.22451 0.23001 0.24066 0.24501 Eigenvalues --- 0.25177 0.33483 0.34767 0.34775 0.34936 Eigenvalues --- 0.35106 0.35304 0.35329 0.35485 0.35550 Eigenvalues --- 0.36379 0.37403 0.38534 0.39182 0.46086 Eigenvalues --- 0.49307 0.50515 0.52148 0.80307 1.03579 Eigenvalues --- 3.13820 RFO step: Lambda=-1.71414597D-02 EMin= 5.97169068D-03 Quartic linear search produced a step of 0.02352. Iteration 1 RMS(Cart)= 0.05309169 RMS(Int)= 0.00426500 Iteration 2 RMS(Cart)= 0.00626745 RMS(Int)= 0.00073590 Iteration 3 RMS(Cart)= 0.00002165 RMS(Int)= 0.00073564 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00073564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57911 0.01353 0.00016 0.01017 0.01032 2.58943 R2 2.69674 0.00231 -0.00046 -0.00950 -0.00998 2.68676 R3 2.06038 -0.00012 0.00000 0.00002 0.00002 2.06040 R4 2.71873 -0.00737 -0.00048 -0.01772 -0.01818 2.70054 R5 2.05779 0.00046 0.00000 0.00061 0.00061 2.05840 R6 2.69649 -0.03416 -0.00052 -0.03906 -0.03955 2.65695 R7 2.69116 0.02694 0.00111 0.02647 0.02758 2.71874 R8 2.71280 -0.00793 -0.00046 -0.01671 -0.01717 2.69563 R9 2.68392 0.01000 0.00096 0.03714 0.03811 2.72203 R10 2.57717 0.01282 0.00011 0.00961 0.00970 2.58688 R11 2.06020 0.00073 -0.00001 0.00054 0.00054 2.06074 R12 2.05523 0.00024 0.00000 0.00035 0.00035 2.05558 R13 2.07850 0.00340 0.00047 0.01442 0.01489 2.09339 R14 2.06490 -0.00220 0.00032 0.00716 0.00749 2.07238 R15 2.05105 0.00503 0.00000 0.00676 0.00676 2.05781 R16 2.05571 0.00488 0.00006 0.00961 0.00967 2.06539 R17 3.11525 -0.01490 -0.00951 -0.21304 -0.22255 2.89270 R18 2.82489 0.05562 0.00046 0.03501 0.03547 2.86036 R19 2.72080 0.00127 0.00026 0.00987 0.01013 2.73092 A1 2.10019 0.00041 -0.00014 -0.00248 -0.00266 2.09753 A2 2.11983 -0.00103 0.00005 -0.00088 -0.00081 2.11902 A3 2.06313 0.00061 0.00008 0.00330 0.00339 2.06652 A4 2.12096 -0.00814 0.00008 -0.00865 -0.00856 2.11240 A5 2.11417 0.00302 -0.00004 0.00295 0.00291 2.11708 A6 2.04787 0.00509 -0.00005 0.00558 0.00552 2.05339 A7 2.06111 0.00479 0.00007 0.01192 0.01200 2.07311 A8 2.09461 0.03370 -0.00023 0.03462 0.03430 2.12891 A9 2.11809 -0.03861 0.00020 -0.04851 -0.04831 2.06978 A10 2.06913 0.01788 -0.00005 0.00725 0.00721 2.07634 A11 2.13262 -0.06881 0.00093 -0.01959 -0.01869 2.11394 A12 2.06583 0.05013 -0.00089 0.01166 0.01078 2.07660 A13 2.12500 -0.01332 0.00015 -0.00692 -0.00682 2.11818 A14 2.04600 0.00797 -0.00011 0.00443 0.00433 2.05033 A15 2.11187 0.00540 -0.00004 0.00230 0.00227 2.11414 A16 2.08843 -0.00168 -0.00013 -0.00187 -0.00205 2.08638 A17 2.06895 0.00155 0.00009 0.00310 0.00320 2.07215 A18 2.12578 0.00012 0.00004 -0.00127 -0.00121 2.12457 A19 2.01654 -0.00400 -0.00193 -0.04863 -0.05260 1.96393 A20 2.02246 0.00902 -0.00149 -0.01262 -0.01608 2.00638 A21 1.87151 -0.00239 -0.00118 -0.04024 -0.04494 1.82657 A22 2.09301 0.01918 -0.00046 -0.01912 -0.02107 2.07193 A23 2.16467 -0.01943 0.00035 -0.00469 -0.00730 2.15736 A24 1.72403 -0.04944 0.00056 0.03788 0.03849 1.76252 A25 1.98770 -0.00094 0.00000 -0.00655 -0.00836 1.97934 A26 1.68684 0.02383 -0.00083 -0.00577 -0.00615 1.68068 A27 1.55425 0.03257 0.00067 0.07036 0.07079 1.62504 A28 2.15806 -0.00986 0.00060 0.07903 0.07963 2.23769 A29 2.16909 0.00379 -0.00127 -0.04919 -0.05045 2.11863 D1 0.02373 0.00204 0.00011 0.01079 0.01093 0.03467 D2 -3.13917 0.00076 -0.00009 0.00442 0.00440 -3.13477 D3 -3.12721 0.00126 0.00007 0.00383 0.00390 -3.12331 D4 -0.00693 -0.00002 -0.00013 -0.00255 -0.00263 -0.00956 D5 -0.00820 0.00114 -0.00002 -0.00111 -0.00115 -0.00935 D6 3.12621 -0.00136 -0.00010 -0.00729 -0.00740 3.11881 D7 -3.14074 0.00190 0.00002 0.00565 0.00569 -3.13504 D8 -0.00633 -0.00059 -0.00005 -0.00053 -0.00055 -0.00688 D9 0.00404 -0.00356 0.00004 -0.00747 -0.00751 -0.00347 D10 -2.99289 0.00059 -0.00030 0.01181 0.01177 -2.98112 D11 -3.11702 -0.00231 0.00024 -0.00131 -0.00118 -3.11820 D12 0.16924 0.00184 -0.00011 0.01798 0.01810 0.18734 D13 -0.04558 0.00134 -0.00027 -0.00539 -0.00571 -0.05129 D14 -2.99507 0.00034 -0.00008 -0.00264 -0.00280 -2.99787 D15 2.94930 0.00348 0.00004 -0.01763 -0.01733 2.93197 D16 -0.00019 0.00248 0.00023 -0.01487 -0.01442 -0.01461 D17 -2.37208 0.00767 0.00495 0.14590 0.14954 -2.22254 D18 -0.16195 0.00896 -0.00133 0.02816 0.02817 -0.13378 D19 0.91900 0.00804 0.00461 0.16042 0.16369 1.08270 D20 3.12913 0.00932 -0.00167 0.04268 0.04232 -3.11173 D21 0.06253 0.00130 0.00037 0.01477 0.01523 0.07776 D22 -3.10591 0.00330 0.00015 0.00687 0.00707 -3.09884 D23 3.01946 -0.01089 0.00038 0.00865 0.00910 3.02856 D24 -0.14898 -0.00889 0.00016 0.00075 0.00095 -0.14804 D25 2.76646 -0.00146 -0.00131 -0.01516 -0.01694 2.74952 D26 -0.68528 -0.00608 -0.00180 -0.13782 -0.13926 -0.82454 D27 0.96969 -0.00444 -0.00055 -0.02645 -0.02686 0.94284 D28 -0.18338 0.00091 -0.00121 -0.01196 -0.01366 -0.19704 D29 2.64807 -0.00371 -0.00170 -0.13461 -0.13597 2.51210 D30 -1.98014 -0.00207 -0.00044 -0.02325 -0.02357 -2.00372 D31 -0.03552 -0.00222 -0.00022 -0.01151 -0.01172 -0.04724 D32 3.11350 0.00036 -0.00015 -0.00514 -0.00530 3.10820 D33 3.13392 -0.00432 0.00000 -0.00334 -0.00329 3.13063 D34 -0.00024 -0.00174 0.00008 0.00303 0.00313 0.00289 D35 -1.11483 0.03280 -0.00147 0.01242 0.00959 -1.10524 D36 3.04352 0.01834 -0.00092 0.02492 0.02406 3.06757 D37 1.05486 0.01457 -0.00099 0.02325 0.02355 1.07841 D38 -1.85285 0.03221 -0.00054 -0.03887 -0.03941 -1.89226 Item Value Threshold Converged? Maximum Force 0.068809 0.000450 NO RMS Force 0.016981 0.000300 NO Maximum Displacement 0.171030 0.001800 NO RMS Displacement 0.053405 0.001200 NO Predicted change in Energy=-1.026771D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.849206 -1.117244 -0.365385 2 6 0 -1.648946 -1.563887 0.121970 3 6 0 -0.635582 -0.646358 0.538462 4 6 0 -0.887947 0.733029 0.436360 5 6 0 -2.118946 1.169501 -0.137174 6 6 0 -3.089995 0.277107 -0.504093 7 1 0 1.023201 -0.723917 1.865311 8 1 0 -3.633016 -1.811646 -0.669099 9 1 0 -1.442694 -2.627984 0.229869 10 6 0 0.695832 -1.080061 0.868739 11 6 0 0.153158 1.699864 0.673386 12 1 0 -2.272101 2.244087 -0.241986 13 1 0 -4.042955 0.604887 -0.913559 14 1 0 0.050727 2.695025 0.243304 15 1 0 0.825535 1.666050 1.534386 16 1 0 0.832857 -2.167556 0.903955 17 8 0 1.232840 1.209055 -0.294387 18 8 0 3.369874 -0.183803 0.094420 19 16 0 1.975484 -0.109773 -0.277913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370266 0.000000 3 C 2.436967 1.429067 0.000000 4 C 2.812978 2.440037 1.405995 0.000000 5 C 2.411340 2.785581 2.440122 1.426466 0.000000 6 C 1.421772 2.420297 2.822030 2.437484 1.368916 7 H 4.486229 3.299266 2.125584 2.795905 4.179482 8 H 1.090318 2.150281 3.435217 3.902924 3.385644 9 H 2.148240 1.089259 2.161828 3.412740 3.874652 10 C 3.753897 2.507934 1.438696 2.445937 3.741038 11 C 4.246097 3.768781 2.478926 1.440435 2.469970 12 H 3.412745 3.875751 3.412032 2.158548 1.090494 13 H 2.165933 3.392223 3.909497 3.434061 2.150203 14 H 4.828406 4.587149 3.423883 2.183530 2.679453 15 H 4.985938 4.307025 2.911006 2.238797 3.422081 16 H 4.033853 2.671192 2.145680 3.404880 4.575264 17 O 4.698916 4.020852 2.761738 2.293105 3.355704 18 O 6.305528 5.205184 4.056452 4.368815 5.657933 19 S 4.929532 3.925665 2.787841 3.069159 4.291935 6 7 8 9 10 6 C 0.000000 7 H 4.851238 0.000000 8 H 2.164484 5.411723 0.000000 9 H 3.419336 3.518633 2.504409 0.000000 10 C 4.249596 1.107775 4.651784 2.716158 0.000000 11 C 3.732122 2.837671 5.335549 4.633974 2.839127 12 H 2.146313 4.910068 4.299242 4.964639 4.592635 13 H 1.087766 5.929062 2.463218 4.303514 5.335892 14 H 4.033492 3.907145 5.891733 5.528554 3.880542 15 H 4.627735 2.420852 6.068640 5.028454 2.828610 16 H 4.831951 1.744858 4.748178 2.417544 1.096659 17 O 4.427122 2.905964 5.739478 4.707037 2.623222 18 O 6.503888 2.989089 7.230028 5.399368 2.924611 19 S 5.085264 2.424341 5.874068 4.275882 1.973267 11 12 13 14 15 11 C 0.000000 12 H 2.648767 0.000000 13 H 4.617871 2.504777 0.000000 14 H 1.088948 2.415446 4.739750 0.000000 15 H 1.092957 3.617315 5.551638 1.823735 0.000000 16 H 3.933458 5.515119 5.896044 4.969193 3.885104 17 O 1.530748 3.654949 5.346252 1.973476 1.928510 18 O 3.772355 6.151398 7.522505 4.396198 3.459641 19 S 2.738727 4.856328 6.093963 3.441402 2.785742 16 17 18 19 16 H 0.000000 17 O 3.605206 0.000000 18 O 3.320704 2.580337 0.000000 19 S 2.633796 1.513637 1.445142 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.901892 -0.970597 -0.342430 2 6 0 -1.707130 -1.506209 0.061665 3 6 0 -0.622168 -0.667465 0.463658 4 6 0 -0.797907 0.727199 0.434473 5 6 0 -2.028206 1.258370 -0.054430 6 6 0 -3.067033 0.440025 -0.408097 7 1 0 1.093243 -0.899503 1.697201 8 1 0 -3.739266 -1.604950 -0.634312 9 1 0 -1.558574 -2.584085 0.112640 10 6 0 0.696291 -1.190337 0.704724 11 6 0 0.308668 1.621818 0.658086 12 1 0 -2.123054 2.343570 -0.104655 13 1 0 -4.018325 0.839551 -0.752563 14 1 0 0.243526 2.639921 0.277259 15 1 0 1.019959 1.510509 1.480417 16 1 0 0.770832 -2.284296 0.685801 17 8 0 1.308121 1.115973 -0.385180 18 8 0 3.376427 -0.411651 -0.169273 19 16 0 1.971971 -0.242007 -0.464503 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3918625 0.6949010 0.5828105 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 341.9623776282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Exo_Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000360 0.000772 0.003039 Ang= 0.36 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) = -0.378645504030E-01 A.U. after 18 cycles NFock= 17 Conv=0.27D-08 -V/T= 0.9989 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 -0.008927698 0.006653627 -0.003678466 2 6 0.011515585 -0.002672857 0.009176810 3 6 -0.013186281 0.005036511 -0.015650546 4 6 -0.033528478 -0.010535459 -0.004614766 5 6 0.007049456 0.008763955 0.011030878 6 6 -0.006143004 -0.011585703 -0.002806156 7 1 -0.001321013 -0.003130488 0.002178434 8 1 0.000808692 -0.000605081 0.000392556 9 1 -0.000805722 -0.000411329 -0.001404755 10 6 0.032809371 0.002107494 0.019056738 11 6 0.052917478 -0.000952032 -0.019486255 12 1 -0.001452663 0.000156424 -0.001326118 13 1 0.000253993 0.000879279 -0.000228224 14 1 -0.009212271 0.009757160 0.005834554 15 1 -0.015903599 0.006403475 0.019667996 16 1 0.004881787 0.002379482 -0.007006425 17 8 -0.021438382 0.047006727 -0.005179677 18 8 -0.008306618 -0.004604260 0.016046496 19 16 0.009989365 -0.054646926 -0.022003072 ------------------------------------------------------------------- Cartesian Forces: Max 0.054646926 RMS 0.016074127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067452509 RMS 0.018583560 Search for a local minimum. Step number 6 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.22D-02 DEPred=-1.03D-02 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 4.21D-01 DXNew= 7.1352D-01 1.2638D+00 Trust test= 1.19D+00 RLast= 4.21D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00776 0.01185 0.01640 0.01787 0.01877 Eigenvalues --- 0.01885 0.02032 0.02090 0.02176 0.02204 Eigenvalues --- 0.02381 0.03170 0.04368 0.05120 0.07338 Eigenvalues --- 0.08988 0.11375 0.12132 0.14511 0.15946 Eigenvalues --- 0.15992 0.15996 0.15998 0.16020 0.16461 Eigenvalues --- 0.21991 0.22392 0.22841 0.23637 0.24347 Eigenvalues --- 0.26605 0.32162 0.34049 0.34767 0.34775 Eigenvalues --- 0.34937 0.35106 0.35307 0.35360 0.35555 Eigenvalues --- 0.36327 0.36784 0.38545 0.41547 0.46992 Eigenvalues --- 0.50480 0.51896 0.57038 0.77624 1.03180 Eigenvalues --- 1.76114 RFO step: Lambda=-3.67699543D-02 EMin= 7.76029085D-03 Quartic linear search produced a step of 0.33852. Iteration 1 RMS(Cart)= 0.09602567 RMS(Int)= 0.00819928 Iteration 2 RMS(Cart)= 0.00917623 RMS(Int)= 0.00206277 Iteration 3 RMS(Cart)= 0.00017293 RMS(Int)= 0.00205755 Iteration 4 RMS(Cart)= 0.00000093 RMS(Int)= 0.00205755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58943 0.01349 0.00349 0.01937 0.02279 2.61222 R2 2.68676 0.00358 -0.00338 -0.00768 -0.01122 2.67554 R3 2.06040 -0.00031 0.00001 -0.00048 -0.00047 2.05993 R4 2.70054 -0.00538 -0.00615 -0.02181 -0.02789 2.67266 R5 2.05840 0.00011 0.00021 0.00043 0.00064 2.05904 R6 2.65695 -0.00797 -0.01339 -0.00480 -0.01803 2.63891 R7 2.71874 0.03652 0.00934 0.05090 0.06024 2.77898 R8 2.69563 -0.00607 -0.00581 -0.01953 -0.02527 2.67036 R9 2.72203 0.00696 0.01290 0.05912 0.07202 2.79404 R10 2.58688 0.01231 0.00329 0.01900 0.02221 2.60908 R11 2.06074 0.00049 0.00018 0.00079 0.00097 2.06170 R12 2.05558 0.00013 0.00012 0.00041 0.00053 2.05611 R13 2.09339 0.00056 0.00504 0.01275 0.01779 2.11118 R14 2.07238 -0.00197 0.00253 0.00854 0.01107 2.08346 R15 2.05781 0.00748 0.00229 0.02387 0.02615 2.08397 R16 2.06539 0.00551 0.00327 0.02351 0.02678 2.09217 R17 2.89270 -0.00297 -0.07534 -0.00619 -0.08153 2.81117 R18 2.86036 0.05239 0.01201 0.07051 0.08252 2.94288 R19 2.73092 -0.00364 0.00343 0.01242 0.01585 2.74677 A1 2.09753 0.00320 -0.00090 0.00547 0.00442 2.10195 A2 2.11902 -0.00267 -0.00027 -0.00822 -0.00844 2.11058 A3 2.06652 -0.00054 0.00115 0.00290 0.00411 2.07063 A4 2.11240 -0.00596 -0.00290 -0.01266 -0.01547 2.09693 A5 2.11708 0.00159 0.00098 0.00131 0.00223 2.11931 A6 2.05339 0.00435 0.00187 0.01130 0.01313 2.06651 A7 2.07311 -0.00150 0.00406 0.00530 0.00931 2.08242 A8 2.12891 0.02113 0.01161 0.03457 0.04569 2.17460 A9 2.06978 -0.01956 -0.01635 -0.03186 -0.04890 2.02088 A10 2.07634 0.01739 0.00244 0.01860 0.02111 2.09745 A11 2.11394 -0.06745 -0.00633 -0.04933 -0.05629 2.05764 A12 2.07660 0.04938 0.00365 0.03866 0.04196 2.11857 A13 2.11818 -0.01338 -0.00231 -0.01849 -0.02074 2.09744 A14 2.05033 0.00848 0.00146 0.01558 0.01701 2.06733 A15 2.11414 0.00496 0.00077 0.00321 0.00393 2.11807 A16 2.08638 0.00017 -0.00070 0.00325 0.00240 2.08877 A17 2.07215 0.00081 0.00108 0.00357 0.00473 2.07688 A18 2.12457 -0.00100 -0.00041 -0.00674 -0.00708 2.11750 A19 1.96393 -0.00029 -0.01781 -0.00691 -0.02539 1.93854 A20 2.00638 0.00663 -0.00544 0.02327 0.01720 2.02358 A21 1.82657 -0.00052 -0.01521 -0.01936 -0.03577 1.79080 A22 2.07193 0.02459 -0.00713 0.00430 -0.01004 2.06190 A23 2.15736 -0.02403 -0.00247 -0.06920 -0.08123 2.07613 A24 1.76252 -0.06511 0.01303 0.01925 0.03385 1.79637 A25 1.97934 -0.00155 -0.00283 -0.00778 -0.02169 1.95765 A26 1.68068 0.03368 -0.00208 0.03126 0.02948 1.71016 A27 1.62504 0.03905 0.02396 0.12869 0.15537 1.78041 A28 2.23769 -0.05727 0.02696 0.01115 0.03811 2.27579 A29 2.11863 0.00643 -0.01708 -0.06561 -0.08269 2.03594 D1 0.03467 0.00126 0.00370 -0.01246 -0.00916 0.02551 D2 -3.13477 0.00049 0.00149 -0.01471 -0.01355 3.13487 D3 -3.12331 0.00074 0.00132 -0.00163 -0.00050 -3.12381 D4 -0.00956 -0.00002 -0.00089 -0.00388 -0.00489 -0.01446 D5 -0.00935 0.00075 -0.00039 0.00226 0.00183 -0.00752 D6 3.11881 -0.00116 -0.00250 0.00907 0.00682 3.12563 D7 -3.13504 0.00127 0.00193 -0.00813 -0.00651 -3.14156 D8 -0.00688 -0.00064 -0.00019 -0.00133 -0.00152 -0.00841 D9 -0.00347 -0.00207 -0.00254 0.00456 0.00243 -0.00105 D10 -2.98112 -0.00073 0.00398 -0.04961 -0.04642 -3.02754 D11 -3.11820 -0.00130 -0.00040 0.00686 0.00683 -3.11137 D12 0.18734 0.00004 0.00613 -0.04730 -0.04201 0.14533 D13 -0.05129 0.00016 -0.00193 0.01197 0.01027 -0.04103 D14 -2.99787 -0.00152 -0.00095 -0.03937 -0.03897 -3.03684 D15 2.93197 0.00267 -0.00587 0.07047 0.06341 2.99538 D16 -0.01461 0.00099 -0.00488 0.01913 0.01417 -0.00044 D17 -2.22254 0.00381 0.05062 0.04018 0.09013 -2.13242 D18 -0.13378 0.00783 0.00953 0.02637 0.03615 -0.09763 D19 1.08270 0.00353 0.05541 -0.01724 0.03793 1.12063 D20 -3.11173 0.00754 0.01433 -0.03104 -0.01605 -3.12778 D21 0.07776 0.00141 0.00515 -0.02314 -0.01846 0.05930 D22 -3.09884 0.00344 0.00239 -0.01330 -0.01140 -3.11024 D23 3.02856 -0.01010 0.00308 0.01718 0.02137 3.04993 D24 -0.14804 -0.00806 0.00032 0.02702 0.02843 -0.11960 D25 2.74952 -0.00142 -0.00574 0.12992 0.12114 2.87066 D26 -0.82454 -0.00389 -0.04714 -0.07155 -0.11475 -0.93929 D27 0.94284 -0.00983 -0.00909 0.07964 0.06870 1.01153 D28 -0.19704 0.00040 -0.00462 0.08077 0.07374 -0.12330 D29 2.51210 -0.00207 -0.04603 -0.12070 -0.16216 2.34994 D30 -2.00372 -0.00801 -0.00798 0.03049 0.02129 -1.98242 D31 -0.04724 -0.00150 -0.00397 0.01613 0.01253 -0.03471 D32 3.10820 0.00045 -0.00179 0.00903 0.00732 3.11553 D33 3.13063 -0.00366 -0.00111 0.00570 0.00502 3.13565 D34 0.00289 -0.00171 0.00106 -0.00140 -0.00019 0.00270 D35 -1.10524 0.04353 0.00325 0.16887 0.16861 -0.93663 D36 3.06757 0.02387 0.00814 0.15051 0.16042 -3.05519 D37 1.07841 0.01613 0.00797 0.13635 0.14606 1.22448 D38 -1.89226 0.04228 -0.01334 0.09958 0.08624 -1.80602 Item Value Threshold Converged? Maximum Force 0.067453 0.000450 NO RMS Force 0.018584 0.000300 NO Maximum Displacement 0.469387 0.001800 NO RMS Displacement 0.099465 0.001200 NO Predicted change in Energy=-2.386404D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.836542 -1.121776 -0.379418 2 6 0 -1.624410 -1.566868 0.113992 3 6 0 -0.634141 -0.637681 0.509278 4 6 0 -0.894552 0.729442 0.394215 5 6 0 -2.116106 1.175768 -0.158445 6 6 0 -3.087060 0.264324 -0.522807 7 1 0 0.954352 -0.628821 1.947541 8 1 0 -3.614947 -1.826424 -0.672353 9 1 0 -1.416670 -2.629398 0.236845 10 6 0 0.732691 -0.996565 0.916160 11 6 0 0.207465 1.670588 0.687297 12 1 0 -2.277895 2.249685 -0.262464 13 1 0 -4.043603 0.588318 -0.927647 14 1 0 0.100308 2.716612 0.354891 15 1 0 0.735168 1.592575 1.657441 16 1 0 0.944934 -2.075609 0.994656 17 8 0 1.264070 1.255461 -0.274070 18 8 0 3.238023 -0.352948 0.017757 19 16 0 1.907034 -0.140310 -0.526302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382326 0.000000 3 C 2.423778 1.414310 0.000000 4 C 2.792284 2.425749 1.396452 0.000000 5 C 2.417967 2.799649 2.435296 1.413093 0.000000 6 C 1.415836 2.428605 2.809915 2.421643 1.380667 7 H 4.475335 3.300279 2.142893 2.770586 4.137563 8 H 1.090071 2.155910 3.419732 3.882084 3.394670 9 H 2.160727 1.089596 2.157199 3.402819 3.889055 10 C 3.799162 2.554338 1.470572 2.428878 3.740247 11 C 4.266282 3.763717 2.463351 1.478544 2.521727 12 H 3.419433 3.890352 3.410923 2.157778 1.091007 13 H 2.163787 3.403283 3.897724 3.418151 2.156853 14 H 4.888510 4.623947 3.437227 2.222641 2.747764 15 H 4.926826 4.234610 2.857854 2.235335 3.406014 16 H 4.134905 2.763316 2.190139 3.407719 4.612055 17 O 4.741032 4.057025 2.792996 2.320119 3.383092 18 O 6.135894 5.012596 3.913607 4.288527 5.570880 19 S 4.846274 3.862142 2.788794 3.074525 4.248886 6 7 8 9 10 6 C 0.000000 7 H 4.820097 0.000000 8 H 2.161541 5.401536 0.000000 9 H 3.426500 3.542673 2.510744 0.000000 10 C 4.272115 1.117191 4.702553 2.783409 0.000000 11 C 3.780982 2.726415 5.356172 4.618506 2.727994 12 H 2.159673 4.859767 4.309338 4.979606 4.581585 13 H 1.088045 5.893020 2.465746 4.313991 5.359521 14 H 4.116234 3.802347 5.957981 5.558325 3.808230 15 H 4.596429 2.250955 6.003416 4.947075 2.693167 16 H 4.902546 1.732418 4.861433 2.541285 1.102517 17 O 4.469514 2.929505 5.784588 4.747582 2.602044 18 O 6.378080 3.002553 7.043478 5.186173 2.738259 19 S 5.010460 2.695579 5.775517 4.221962 2.047670 11 12 13 14 15 11 C 0.000000 12 H 2.722941 0.000000 13 H 4.674498 2.514028 0.000000 14 H 1.102788 2.500999 4.831826 0.000000 15 H 1.107130 3.632682 5.525203 1.833887 0.000000 16 H 3.830447 5.538515 5.973044 4.907960 3.733478 17 O 1.487606 3.678876 5.389215 1.971013 2.030793 18 O 3.705032 6.105536 7.402827 4.402398 3.569020 19 S 2.764183 4.826522 6.008498 3.493245 3.024053 16 17 18 19 16 H 0.000000 17 O 3.578763 0.000000 18 O 3.029876 2.562934 0.000000 19 S 2.642789 1.557305 1.453529 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.857464 -1.005332 -0.338794 2 6 0 -1.653033 -1.516708 0.106926 3 6 0 -0.608477 -0.643198 0.489228 4 6 0 -0.807695 0.736696 0.409963 5 6 0 -2.023294 1.251019 -0.094641 6 6 0 -3.046781 0.393666 -0.446297 7 1 0 1.022089 -0.739040 1.876332 8 1 0 -3.676784 -1.666631 -0.621019 9 1 0 -1.491833 -2.590133 0.201764 10 6 0 0.751807 -1.073793 0.845312 11 6 0 0.345856 1.619167 0.686834 12 1 0 -2.137501 2.333278 -0.171885 13 1 0 -3.999003 0.770338 -0.814039 14 1 0 0.277870 2.675956 0.379072 15 1 0 0.898846 1.495868 1.638010 16 1 0 0.915363 -2.162962 0.895349 17 8 0 1.351742 1.176281 -0.315671 18 8 0 3.255873 -0.527890 -0.118900 19 16 0 1.920283 -0.242057 -0.616137 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2847229 0.7089901 0.5990776 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0201056994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Exo_Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.009824 -0.001401 -0.000807 Ang= 1.14 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) = -0.505136038738E-01 A.U. after 18 cycles NFock= 17 Conv=0.57D-08 -V/T= 0.9985 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 -0.004933901 0.005197739 -0.001998970 2 6 0.005776605 -0.003104614 0.005983062 3 6 0.007716586 -0.006847133 -0.003341821 4 6 -0.014904108 0.010726375 -0.001606871 5 6 0.004097822 0.005905834 0.007621624 6 6 -0.002782536 -0.008795729 -0.001413183 7 1 0.006736052 0.002145472 -0.013857667 8 1 0.000875236 -0.000581728 0.000287428 9 1 -0.001108488 0.000106052 -0.001677391 10 6 0.008921715 -0.007570495 -0.012346621 11 6 0.029431804 -0.005263085 -0.013104166 12 1 -0.001299777 -0.000887376 -0.001143527 13 1 0.000476844 0.000801518 -0.000023789 14 1 -0.006472712 0.001303229 0.004312153 15 1 -0.010396235 0.002058652 0.003463397 16 1 0.000846203 0.005764560 -0.006182634 17 8 -0.010990266 0.046266806 -0.007926415 18 8 0.000472279 0.000012967 -0.002233385 19 16 -0.012463123 -0.047239044 0.045188778 ------------------------------------------------------------------- Cartesian Forces: Max 0.047239044 RMS 0.012850216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.163432877 RMS 0.024466339 Search for a local minimum. Step number 7 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.26D-02 DEPred=-2.39D-02 R= 5.30D-01 TightC=F SS= 1.41D+00 RLast= 5.03D-01 DXNew= 1.2000D+00 1.5100D+00 Trust test= 5.30D-01 RLast= 5.03D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00867 0.01097 0.01648 0.01768 0.01856 Eigenvalues --- 0.01891 0.02029 0.02086 0.02177 0.02203 Eigenvalues --- 0.02387 0.03097 0.04490 0.05775 0.08242 Eigenvalues --- 0.09183 0.11182 0.11816 0.15813 0.15948 Eigenvalues --- 0.15993 0.15998 0.15999 0.16068 0.20185 Eigenvalues --- 0.21990 0.22203 0.23248 0.23560 0.24456 Eigenvalues --- 0.28494 0.33539 0.34766 0.34775 0.34936 Eigenvalues --- 0.35106 0.35200 0.35315 0.35551 0.36270 Eigenvalues --- 0.36542 0.38170 0.39695 0.42476 0.50445 Eigenvalues --- 0.51648 0.53331 0.66521 0.79033 1.04454 Eigenvalues --- 1.21358 RFO step: Lambda=-5.77518044D-02 EMin= 8.67444252D-03 Quartic linear search produced a step of -0.26242. Iteration 1 RMS(Cart)= 0.18065011 RMS(Int)= 0.00951867 Iteration 2 RMS(Cart)= 0.01548468 RMS(Int)= 0.00106880 Iteration 3 RMS(Cart)= 0.00022640 RMS(Int)= 0.00106434 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00106434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61222 0.00486 -0.00598 0.03353 0.02754 2.63976 R2 2.67554 -0.00060 0.00294 -0.01294 -0.01000 2.66554 R3 2.05993 -0.00033 0.00012 -0.00083 -0.00071 2.05923 R4 2.67266 -0.00224 0.00732 -0.03190 -0.02458 2.64808 R5 2.05904 -0.00050 -0.00017 0.00023 0.00006 2.05910 R6 2.63891 0.00746 0.00473 0.00323 0.00797 2.64688 R7 2.77898 0.00630 -0.01581 0.09951 0.08371 2.86268 R8 2.67036 -0.00283 0.00663 -0.02541 -0.01877 2.65159 R9 2.79404 -0.00370 -0.01890 0.08928 0.07038 2.86443 R10 2.60908 0.00743 -0.00583 0.03599 0.03016 2.63925 R11 2.06170 -0.00057 -0.00025 0.00066 0.00041 2.06211 R12 2.05611 -0.00017 -0.00014 0.00062 0.00048 2.05659 R13 2.11118 -0.01075 -0.00467 0.00744 0.00277 2.11396 R14 2.08346 -0.00592 -0.00291 0.00495 0.00204 2.08550 R15 2.08397 0.00057 -0.00686 0.03117 0.02430 2.10827 R16 2.09217 -0.00207 -0.00703 0.02763 0.02060 2.11278 R17 2.81117 -0.03869 0.02139 -0.12671 -0.10532 2.70585 R18 2.94288 0.03042 -0.02166 0.13352 0.11187 3.05475 R19 2.74677 -0.00041 -0.00416 0.01779 0.01363 2.76041 A1 2.10195 0.00137 -0.00116 0.00785 0.00662 2.10857 A2 2.11058 -0.00176 0.00222 -0.01284 -0.01060 2.09998 A3 2.07063 0.00035 -0.00108 0.00497 0.00392 2.07456 A4 2.09693 -0.00307 0.00406 -0.01818 -0.01418 2.08274 A5 2.11931 0.00024 -0.00059 -0.00144 -0.00200 2.11731 A6 2.06651 0.00300 -0.00344 0.01971 0.01629 2.08281 A7 2.08242 0.00134 -0.00244 0.00657 0.00418 2.08660 A8 2.17460 0.00023 -0.01199 0.03545 0.02359 2.19819 A9 2.02088 -0.00307 0.01283 -0.04059 -0.02762 1.99326 A10 2.09745 0.00231 -0.00554 0.02782 0.02236 2.11982 A11 2.05764 -0.03306 0.01477 -0.11543 -0.10051 1.95713 A12 2.11857 0.02995 -0.01101 0.08906 0.07811 2.19668 A13 2.09744 -0.00486 0.00544 -0.03144 -0.02603 2.07140 A14 2.06733 0.00425 -0.00446 0.02828 0.02383 2.09116 A15 2.11807 0.00048 -0.00103 0.00315 0.00214 2.12021 A16 2.08877 0.00232 -0.00063 0.00684 0.00615 2.09492 A17 2.07688 -0.00025 -0.00124 0.00437 0.00316 2.08004 A18 2.11750 -0.00207 0.00186 -0.01125 -0.00936 2.10813 A19 1.93854 0.01404 0.00666 -0.03832 -0.03306 1.90548 A20 2.02358 0.00150 -0.00451 -0.02209 -0.02783 1.99576 A21 1.79080 0.00174 0.00939 -0.08164 -0.07511 1.71569 A22 2.06190 0.00362 0.00263 -0.00887 -0.00673 2.05517 A23 2.07613 0.00404 0.02132 -0.10239 -0.08070 1.99544 A24 1.79637 -0.05831 -0.00888 -0.03461 -0.04266 1.75371 A25 1.95765 -0.00263 0.00569 -0.02210 -0.02195 1.93570 A26 1.71016 0.06200 -0.00774 0.09769 0.08891 1.79907 A27 1.78041 -0.00662 -0.04077 0.15898 0.11652 1.89693 A28 2.27579 -0.16343 -0.01000 -0.12803 -0.13803 2.13776 A29 2.03594 0.00223 0.02170 -0.05195 -0.03025 2.00569 D1 0.02551 0.00383 0.00240 -0.00002 0.00241 0.02792 D2 3.13487 0.01030 0.00356 0.00342 0.00689 -3.14143 D3 -3.12381 -0.00196 0.00013 -0.00344 -0.00320 -3.12701 D4 -0.01446 0.00451 0.00128 0.00000 0.00127 -0.01318 D5 -0.00752 -0.00446 -0.00048 -0.00252 -0.00290 -0.01042 D6 3.12563 -0.00414 -0.00179 -0.00663 -0.00839 3.11724 D7 -3.14156 0.00121 0.00171 0.00090 0.00270 -3.13886 D8 -0.00841 0.00153 0.00040 -0.00321 -0.00279 -0.01120 D9 -0.00105 0.00464 -0.00064 0.00832 0.00740 0.00635 D10 -3.02754 0.02111 0.01218 -0.00456 0.00767 -3.01987 D11 -3.11137 -0.00160 -0.00179 0.00534 0.00334 -3.10803 D12 0.14533 0.01487 0.01102 -0.00753 0.00361 0.14894 D13 -0.04103 -0.01263 -0.00269 -0.01536 -0.01817 -0.05919 D14 -3.03684 -0.00901 0.01023 -0.03375 -0.02404 -3.06088 D15 2.99538 -0.02750 -0.01664 0.00105 -0.01533 2.98004 D16 -0.00044 -0.02388 -0.00372 -0.01734 -0.02120 -0.02164 D17 -2.13242 -0.01643 -0.02365 0.19026 0.16546 -1.96696 D18 -0.09763 -0.00281 -0.00949 0.04095 0.03267 -0.06497 D19 1.12063 -0.00074 -0.00995 0.17518 0.16403 1.28465 D20 -3.12778 0.01288 0.00421 0.02588 0.03124 -3.09654 D21 0.05930 0.01195 0.00484 0.01203 0.01683 0.07613 D22 -3.11024 0.00680 0.00299 0.01153 0.01455 -3.09569 D23 3.04993 0.00275 -0.00561 0.01353 0.00772 3.05765 D24 -0.11960 -0.00239 -0.00746 0.01303 0.00544 -0.11416 D25 2.87066 -0.02431 -0.03179 0.01587 -0.01675 2.85391 D26 -0.93929 -0.01739 0.03011 -0.20097 -0.17080 -1.11009 D27 1.01153 -0.06376 -0.01803 -0.07634 -0.09388 0.91765 D28 -0.12330 -0.01812 -0.01935 0.00292 -0.01707 -0.14037 D29 2.34994 -0.01121 0.04255 -0.21392 -0.17112 2.17882 D30 -1.98242 -0.05758 -0.00559 -0.08930 -0.09420 -2.07663 D31 -0.03471 -0.00341 -0.00329 -0.00288 -0.00611 -0.04082 D32 3.11553 -0.00374 -0.00192 0.00124 -0.00060 3.11493 D33 3.13565 0.00183 -0.00132 -0.00275 -0.00413 3.13152 D34 0.00270 0.00150 0.00005 0.00137 0.00138 0.00409 D35 -0.93663 0.00104 -0.04425 -0.04199 -0.08502 -1.02165 D36 -3.05519 -0.00706 -0.04210 -0.05659 -0.09484 3.13315 D37 1.22448 -0.02117 -0.03833 -0.10272 -0.14612 1.07836 D38 -1.80602 -0.00514 -0.02263 0.04856 0.02593 -1.78010 Item Value Threshold Converged? Maximum Force 0.163433 0.000450 NO RMS Force 0.024466 0.000300 NO Maximum Displacement 0.691226 0.001800 NO RMS Displacement 0.183993 0.001200 NO Predicted change in Energy=-4.038414D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.812788 -1.120158 -0.358380 2 6 0 -1.546518 -1.530886 0.064929 3 6 0 -0.591195 -0.565305 0.409391 4 6 0 -0.922857 0.793291 0.331316 5 6 0 -2.170534 1.215850 -0.152011 6 6 0 -3.126690 0.250137 -0.474091 7 1 0 1.040511 -0.601016 1.822099 8 1 0 -3.572298 -1.857466 -0.617150 9 1 0 -1.295212 -2.587129 0.157062 10 6 0 0.862498 -0.831651 0.742046 11 6 0 0.262614 1.688798 0.631892 12 1 0 -2.384860 2.282052 -0.241693 13 1 0 -4.114018 0.540207 -0.828270 14 1 0 0.193830 2.760578 0.329851 15 1 0 0.660800 1.592196 1.672139 16 1 0 1.136685 -1.900494 0.760051 17 8 0 1.229166 1.156394 -0.280570 18 8 0 2.992878 -0.628216 0.383538 19 16 0 1.696106 -0.390805 -0.245582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396899 0.000000 3 C 2.415121 1.401301 0.000000 4 C 2.776474 2.421099 1.400670 0.000000 5 C 2.431463 2.825070 2.445811 1.403160 0.000000 6 C 1.410543 2.441214 2.806104 2.408439 1.396629 7 H 4.457792 3.262672 2.158584 2.832197 4.184367 8 H 1.089698 2.162329 3.407410 3.865959 3.409775 9 H 2.172722 1.089629 2.155710 3.405328 3.914635 10 C 3.847324 2.598226 1.514867 2.448802 3.767078 11 C 4.281234 3.736412 2.420635 1.515790 2.599691 12 H 3.431002 3.916036 3.427621 2.163840 1.091222 13 H 2.161205 3.417497 3.894129 3.404733 2.165861 14 H 4.957168 4.638497 3.418199 2.262124 2.865063 15 H 4.852390 4.148376 2.795860 2.223516 3.389043 16 H 4.178296 2.796317 2.211621 3.417895 4.634777 17 O 4.639626 3.878823 2.598847 2.266594 3.402649 18 O 5.873518 4.639229 3.584719 4.166100 5.508921 19 S 4.568895 3.451205 2.385621 2.931529 4.188198 6 7 8 9 10 6 C 0.000000 7 H 4.833478 0.000000 8 H 2.158940 5.367179 0.000000 9 H 3.435512 3.488924 2.513351 0.000000 10 C 4.308465 1.118658 4.750487 2.842467 0.000000 11 C 3.844519 2.695360 5.370535 4.575569 2.593194 12 H 2.175546 4.929958 4.322799 5.005523 4.605239 13 H 1.088302 5.907285 2.467158 4.323977 5.395702 14 H 4.239633 3.774121 6.033809 5.553834 3.677109 15 H 4.555492 2.230885 5.921160 4.856769 2.603996 16 H 4.932007 1.681023 4.906431 2.597920 1.103598 17 O 4.453339 2.746870 5.678969 4.536295 2.265505 18 O 6.241486 2.425270 6.753812 4.719783 2.169893 19 S 4.870563 2.179288 5.481354 3.732820 1.365524 11 12 13 14 15 11 C 0.000000 12 H 2.850302 0.000000 13 H 4.754603 2.523507 0.000000 14 H 1.115649 2.684267 4.982855 0.000000 15 H 1.118033 3.662609 5.491595 1.839814 0.000000 16 H 3.696409 5.558639 6.004138 4.774897 3.641052 17 O 1.431874 3.785472 5.406411 2.004480 2.079913 18 O 3.589509 6.146596 7.303538 4.395620 3.468330 19 S 2.673875 4.878367 5.913024 3.538244 2.946491 16 17 18 19 16 H 0.000000 17 O 3.230481 0.000000 18 O 2.281646 2.595487 0.000000 19 S 1.898265 1.616503 1.460744 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.730668 -1.152169 -0.176005 2 6 0 -1.423358 -1.531406 0.137758 3 6 0 -0.461103 -0.542059 0.380459 4 6 0 -0.826352 0.808431 0.312294 5 6 0 -2.120772 1.198849 -0.063086 6 6 0 -3.081847 0.209729 -0.283421 7 1 0 1.291055 -0.522872 1.641038 8 1 0 -3.494962 -1.908129 -0.354387 9 1 0 -1.143094 -2.580948 0.222645 10 6 0 1.021734 -0.774880 0.584934 11 6 0 0.362585 1.731407 0.491634 12 1 0 -2.364198 2.259098 -0.149006 13 1 0 -4.102715 0.474851 -0.551635 14 1 0 0.244933 2.796479 0.181063 15 1 0 0.854319 1.659843 1.493170 16 1 0 1.318398 -1.837816 0.594132 17 8 0 1.254219 1.202484 -0.496036 18 8 0 3.106757 -0.536627 0.033253 19 16 0 1.754196 -0.334673 -0.480136 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4491531 0.7735764 0.6297162 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 348.7971001293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Exo_Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999041 0.038025 -0.011832 -0.018208 Ang= 5.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106903309660 A.U. after 19 cycles NFock= 18 Conv=0.31D-08 -V/T= 1.0031 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 -0.001259915 0.006621724 -0.000480685 2 6 0.003726133 -0.001874411 0.005727633 3 6 -0.026731805 -0.008125005 0.002383003 4 6 -0.004025616 0.017775768 0.003406352 5 6 0.003609677 -0.002093682 0.008714902 6 6 0.003639728 -0.007219707 0.000129650 7 1 -0.003134234 0.002959107 0.020927928 8 1 0.000997170 -0.000654276 0.000306346 9 1 -0.001942298 0.000167323 -0.001903947 10 6 -0.284929808 -0.161010532 0.279462515 11 6 -0.000812770 0.005043501 -0.003579546 12 1 -0.000216877 -0.001953457 -0.000662990 13 1 0.000333310 0.000931284 -0.000043751 14 1 -0.003919467 -0.007084366 0.002937569 15 1 -0.006763271 0.004457763 -0.004356453 16 1 -0.013801107 -0.046883469 0.020897373 17 8 0.011547614 0.068689621 -0.020601818 18 8 0.060907124 0.006468024 0.001095628 19 16 0.262776413 0.123784788 -0.314359709 ------------------------------------------------------------------- Cartesian Forces: Max 0.314359709 RMS 0.081897665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.450601861 RMS 0.284540646 Search for a local minimum. Step number 8 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 DE= 1.57D-01 DEPred=-4.04D-02 R=-3.90D+00 Trust test=-3.90D+00 RLast= 5.40D-01 DXMaxT set to 6.00D-01 ITU= -1 1 1 1 1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.69481. Iteration 1 RMS(Cart)= 0.12582972 RMS(Int)= 0.00512263 Iteration 2 RMS(Cart)= 0.00776391 RMS(Int)= 0.00027792 Iteration 3 RMS(Cart)= 0.00003027 RMS(Int)= 0.00027743 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00027743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63976 -0.05351 -0.01913 0.00000 -0.01913 2.62063 R2 2.66554 -0.08927 0.00695 0.00000 0.00696 2.67250 R3 2.05923 -0.00033 0.00049 0.00000 0.00049 2.05972 R4 2.64808 0.02815 0.01708 0.00000 0.01708 2.66515 R5 2.05910 -0.00077 -0.00004 0.00000 -0.00004 2.05906 R6 2.64688 0.23084 -0.00554 0.00000 -0.00555 2.64134 R7 2.86268 -0.18309 -0.05816 0.00000 -0.05816 2.80452 R8 2.65159 0.04631 0.01304 0.00000 0.01304 2.66462 R9 2.86443 0.30495 -0.04890 0.00000 -0.04890 2.81552 R10 2.63925 -0.03262 -0.02096 0.00000 -0.02095 2.61829 R11 2.06211 -0.00181 -0.00028 0.00000 -0.00028 2.06183 R12 2.05659 -0.00004 -0.00034 0.00000 -0.00034 2.05626 R13 2.11396 0.02032 -0.00193 0.00000 -0.00193 2.11203 R14 2.08550 0.04232 -0.00142 0.00000 -0.00142 2.08408 R15 2.10827 -0.00736 -0.01689 0.00000 -0.01689 2.09138 R16 2.11278 -0.00685 -0.01432 0.00000 -0.01432 2.09846 R17 2.70585 0.36507 0.07318 0.00000 0.07318 2.77903 R18 3.05475 -0.03795 -0.07773 0.00000 -0.07773 2.97702 R19 2.76041 0.05349 -0.00947 0.00000 -0.00947 2.75093 A1 2.10857 -0.02037 -0.00460 0.00000 -0.00458 2.10399 A2 2.09998 0.00904 0.00736 0.00000 0.00735 2.10733 A3 2.07456 0.01200 -0.00273 0.00000 -0.00274 2.07182 A4 2.08274 0.08696 0.00986 0.00000 0.00986 2.09261 A5 2.11731 -0.04870 0.00139 0.00000 0.00139 2.11870 A6 2.08281 -0.03933 -0.01132 0.00000 -0.01132 2.07148 A7 2.08660 -0.02386 -0.00290 0.00000 -0.00291 2.08369 A8 2.19819 -0.31609 -0.01639 0.00000 -0.01639 2.18180 A9 1.99326 0.35478 0.01919 0.00000 0.01920 2.01246 A10 2.11982 -0.17103 -0.01554 0.00000 -0.01556 2.10426 A11 1.95713 0.84649 0.06984 0.00000 0.06984 2.02697 A12 2.19668 -0.66181 -0.05427 0.00000 -0.05426 2.14241 A13 2.07140 0.13787 0.01809 0.00000 0.01809 2.08950 A14 2.09116 -0.06739 -0.01656 0.00000 -0.01656 2.07460 A15 2.12021 -0.06918 -0.00149 0.00000 -0.00149 2.11872 A16 2.09492 -0.00093 -0.00427 0.00000 -0.00425 2.09067 A17 2.08004 0.00183 -0.00219 0.00000 -0.00220 2.07784 A18 2.10813 -0.00076 0.00651 0.00000 0.00650 2.11463 A19 1.90548 -0.01221 0.02297 0.00000 0.02330 1.92878 A20 1.99576 -0.04059 0.01934 0.00000 0.01963 2.01538 A21 1.71569 0.00069 0.05219 0.00000 0.05279 1.76848 A22 2.05517 -0.29532 0.00468 0.00000 0.00518 2.06034 A23 1.99544 -0.09158 0.05607 0.00000 0.05649 2.05192 A24 1.75371 1.05868 0.02964 0.00000 0.02944 1.78315 A25 1.93570 0.07880 0.01525 0.00000 0.01700 1.95270 A26 1.79907 -0.70939 -0.06178 0.00000 -0.06163 1.73744 A27 1.89693 0.01060 -0.08096 0.00000 -0.08081 1.81612 A28 2.13776 1.45060 0.09591 0.00000 0.09591 2.23367 A29 2.00569 -0.03382 0.02102 0.00000 0.02102 2.02671 D1 0.02792 -0.05286 -0.00168 0.00000 -0.00166 0.02626 D2 -3.14143 -0.09875 -0.00479 0.00000 -0.00475 3.13700 D3 -3.12701 0.00596 0.00222 0.00000 0.00221 -3.12480 D4 -0.01318 -0.03994 -0.00088 0.00000 -0.00087 -0.01406 D5 -0.01042 0.03470 0.00202 0.00000 0.00200 -0.00842 D6 3.11724 0.04691 0.00583 0.00000 0.00581 3.12305 D7 -3.13886 -0.02325 -0.00187 0.00000 -0.00187 -3.14074 D8 -0.01120 -0.01105 0.00194 0.00000 0.00194 -0.00926 D9 0.00635 -0.02269 -0.00514 0.00000 -0.00511 0.00125 D10 -3.01987 -0.21235 -0.00533 0.00000 -0.00529 -3.02516 D11 -3.10803 0.02249 -0.00232 0.00000 -0.00230 -3.11033 D12 0.14894 -0.16716 -0.00251 0.00000 -0.00248 0.14645 D13 -0.05919 0.12717 0.01262 0.00000 0.01263 -0.04656 D14 -3.06088 0.07817 0.01670 0.00000 0.01673 -3.04414 D15 2.98004 0.25534 0.01065 0.00000 0.01067 2.99072 D16 -0.02164 0.20635 0.01473 0.00000 0.01477 -0.00687 D17 -1.96696 0.08403 -0.11496 0.00000 -0.11472 -2.08168 D18 -0.06497 0.05633 -0.02270 0.00000 -0.02293 -0.08789 D19 1.28465 -0.07763 -0.11397 0.00000 -0.11374 1.17091 D20 -3.09654 -0.10534 -0.02170 0.00000 -0.02194 -3.11848 D21 0.07613 -0.13986 -0.01169 0.00000 -0.01166 0.06447 D22 -3.09569 -0.09299 -0.01011 0.00000 -0.01008 -3.10577 D23 3.05765 0.04914 -0.00537 0.00000 -0.00538 3.05227 D24 -0.11416 0.09601 -0.00378 0.00000 -0.00381 -0.11797 D25 2.85391 0.36019 0.01164 0.00000 0.01196 2.86587 D26 -1.11009 0.05403 0.11867 0.00000 0.11847 -0.99162 D27 0.91765 0.65696 0.06523 0.00000 0.06523 0.98288 D28 -0.14037 0.25310 0.01186 0.00000 0.01210 -0.12827 D29 2.17882 -0.05306 0.11890 0.00000 0.11862 2.29744 D30 -2.07663 0.54988 0.06545 0.00000 0.06537 -2.01125 D31 -0.04082 0.05411 0.00424 0.00000 0.00421 -0.03660 D32 3.11493 0.04168 0.00041 0.00000 0.00039 3.11532 D33 3.13152 0.00630 0.00287 0.00000 0.00286 3.13438 D34 0.00409 -0.00613 -0.00096 0.00000 -0.00096 0.00313 D35 -1.02165 -0.27683 0.05907 0.00000 0.05897 -0.96268 D36 3.13315 -0.10982 0.06589 0.00000 0.06495 -3.08508 D37 1.07836 0.15308 0.10152 0.00000 0.10257 1.18093 D38 -1.78010 -0.06816 -0.01801 0.00000 -0.01801 -1.79811 Item Value Threshold Converged? Maximum Force 1.450602 0.000450 NO RMS Force 0.284541 0.000300 NO Maximum Displacement 0.485542 0.001800 NO RMS Displacement 0.127671 0.001200 NO Predicted change in Energy=-1.145531D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.829534 -1.121462 -0.373631 2 6 0 -1.600083 -1.555745 0.098596 3 6 0 -0.620644 -0.614747 0.478429 4 6 0 -0.904044 0.750025 0.374775 5 6 0 -2.134299 1.188548 -0.156672 6 6 0 -3.100621 0.259981 -0.508393 7 1 0 0.979263 -0.617459 1.911704 8 1 0 -3.602016 -1.836578 -0.656273 9 1 0 -1.378062 -2.616463 0.211843 10 6 0 0.773983 -0.945606 0.863231 11 6 0 0.222558 1.678706 0.671683 12 1 0 -2.312985 2.260275 -0.256238 13 1 0 -4.067176 0.573246 -0.897816 14 1 0 0.126410 2.733180 0.349730 15 1 0 0.711761 1.592184 1.664814 16 1 0 1.006718 -2.021922 0.923640 17 8 0 1.253694 1.227696 -0.274892 18 8 0 3.166706 -0.445491 0.126600 19 16 0 1.846488 -0.221994 -0.444563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386777 0.000000 3 C 2.421149 1.410337 0.000000 4 C 2.787487 2.424318 1.397734 0.000000 5 C 2.422101 2.807435 2.438520 1.410059 0.000000 6 C 1.414226 2.432470 2.808782 2.417660 1.385541 7 H 4.470314 3.289493 2.148019 2.789087 4.151398 8 H 1.089957 2.157876 3.415992 3.877193 3.399292 9 H 2.164389 1.089606 2.156761 3.403598 3.896897 10 C 3.813933 2.567708 1.484090 2.435062 3.748722 11 C 4.271872 3.756610 2.451176 1.489911 2.545820 12 H 3.422974 3.898223 3.416065 2.159663 1.091072 13 H 2.162999 3.407636 3.896660 3.414109 2.159607 14 H 4.911122 4.630197 3.432676 2.235032 2.784445 15 H 4.905090 4.207983 2.837844 2.232546 3.403056 16 H 4.148563 2.773704 2.196967 3.411151 4.619544 17 O 4.711799 4.003883 2.734087 2.303491 3.390281 18 O 6.054921 4.894459 3.807420 4.249924 5.554366 19 S 4.762275 3.735340 2.663252 3.030110 4.233105 6 7 8 9 10 6 C 0.000000 7 H 4.824129 0.000000 8 H 2.160747 5.391555 0.000000 9 H 3.429269 3.527396 2.511536 0.000000 10 C 4.283381 1.117638 4.717212 2.801316 0.000000 11 C 3.801168 2.717099 5.361721 4.606725 2.688452 12 H 2.164515 4.880596 4.313448 4.987560 4.589145 13 H 1.088124 5.897264 2.466165 4.317050 5.370756 14 H 4.155336 3.793930 5.982967 5.558878 3.770477 15 H 4.586050 2.239427 5.979342 4.918455 2.662102 16 H 4.912030 1.717422 4.875542 2.558772 1.102847 17 O 4.466660 2.874215 5.754403 4.684081 2.499737 18 O 6.338793 2.828618 6.954395 5.037390 2.553010 19 S 4.970942 2.541745 5.686642 4.069653 1.839621 11 12 13 14 15 11 C 0.000000 12 H 2.761926 0.000000 13 H 4.699700 2.516917 0.000000 14 H 1.106713 2.557632 4.879328 0.000000 15 H 1.110457 3.644979 5.517567 1.836833 0.000000 16 H 3.791179 5.545245 5.983060 4.869836 3.701094 17 O 1.470597 3.713187 5.397035 1.981767 2.046705 18 O 3.671150 6.123295 7.376740 4.404218 3.541889 19 S 2.737849 4.847509 5.984084 3.510359 3.004717 16 17 18 19 16 H 0.000000 17 O 3.472390 0.000000 18 O 2.790332 2.573007 0.000000 19 S 2.411832 1.575372 1.455731 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.819053 -1.058358 -0.282528 2 6 0 -1.578991 -1.524822 0.127117 3 6 0 -0.559286 -0.609878 0.461975 4 6 0 -0.813791 0.761895 0.377541 5 6 0 -2.057452 1.232914 -0.091196 6 6 0 -3.062377 0.329937 -0.398573 7 1 0 1.108362 -0.658733 1.814952 8 1 0 -3.621798 -1.753019 -0.529615 9 1 0 -1.377830 -2.591188 0.225300 10 6 0 0.843962 -0.976537 0.776583 11 6 0 0.348490 1.661355 0.622302 12 1 0 -2.214402 2.309160 -0.177801 13 1 0 -4.038855 0.668601 -0.738881 14 1 0 0.262636 2.719454 0.309463 15 1 0 0.883483 1.557978 1.589883 16 1 0 1.052850 -2.058493 0.821408 17 8 0 1.320619 1.190091 -0.375461 18 8 0 3.209296 -0.531196 -0.074728 19 16 0 1.868576 -0.272747 -0.579533 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3345429 0.7283671 0.6082921 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8403769108 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 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Exo_Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.014050 -0.004067 -0.006292 Ang= 1.82 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999610 -0.024033 0.007822 0.011913 Ang= -3.20 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) = -0.607197456914E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9982 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 -0.004189124 0.005988980 -0.001629365 2 6 0.005714789 -0.002012271 0.006291365 3 6 0.001347125 -0.007483849 -0.002084364 4 6 -0.012013111 0.011983144 -0.000223947 5 6 0.004323165 0.003711886 0.008204819 6 6 -0.000776954 -0.008825144 -0.000811122 7 1 0.004878060 0.002717800 -0.008202648 8 1 0.000911948 -0.000576791 0.000281403 9 1 -0.001302295 0.000159195 -0.001723582 10 6 -0.015101002 -0.025369682 0.006921209 11 6 0.021567012 -0.003915684 -0.010934591 12 1 -0.000967593 -0.001256220 -0.000983300 13 1 0.000446005 0.000849100 -0.000035446 14 1 -0.005512621 -0.001343864 0.003855095 15 1 -0.009646874 0.002961656 0.001002489 16 1 -0.003227513 -0.002374481 -0.000298951 17 8 -0.006231994 0.051286751 -0.009407820 18 8 0.009622778 0.001652125 -0.001281546 19 16 0.010158199 -0.028152649 0.011060300 ------------------------------------------------------------------- Cartesian Forces: Max 0.051286751 RMS 0.010536984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.066212693 RMS 0.016088044 Search for a local minimum. Step number 9 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 9 ITU= 0 -1 1 1 1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01038 0.01304 0.01643 0.01788 0.01861 Eigenvalues --- 0.01914 0.02025 0.02085 0.02181 0.02245 Eigenvalues --- 0.02404 0.03132 0.04664 0.06059 0.08430 Eigenvalues --- 0.09315 0.11079 0.11728 0.15725 0.15950 Eigenvalues --- 0.15993 0.15998 0.15999 0.16072 0.19756 Eigenvalues --- 0.21994 0.22443 0.23490 0.23911 0.24447 Eigenvalues --- 0.29864 0.33125 0.34766 0.34775 0.34936 Eigenvalues --- 0.35106 0.35254 0.35309 0.35563 0.36221 Eigenvalues --- 0.36522 0.37748 0.39768 0.42225 0.50225 Eigenvalues --- 0.50794 0.52176 0.71847 0.87990 1.05014 Eigenvalues --- 4.45268 RFO step: Lambda=-2.78476737D-02 EMin= 1.03761691D-02 Quartic linear search produced a step of -0.07047. Iteration 1 RMS(Cart)= 0.14084200 RMS(Int)= 0.00863444 Iteration 2 RMS(Cart)= 0.01046778 RMS(Int)= 0.00317759 Iteration 3 RMS(Cart)= 0.00017754 RMS(Int)= 0.00317612 Iteration 4 RMS(Cart)= 0.00000418 RMS(Int)= 0.00317612 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00317612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62063 -0.00270 -0.00059 0.01821 0.01759 2.63822 R2 2.67250 -0.01191 0.00021 -0.02559 -0.02542 2.64708 R3 2.05972 -0.00034 0.00002 -0.00111 -0.00110 2.05862 R4 2.66515 0.00017 0.00053 -0.02011 -0.01957 2.64558 R5 2.05906 -0.00060 0.00000 -0.00057 -0.00057 2.05849 R6 2.64134 0.03798 -0.00017 0.02170 0.02156 2.66290 R7 2.80452 -0.00747 -0.00180 0.04552 0.04372 2.84825 R8 2.66462 0.00090 0.00040 -0.01775 -0.01731 2.64731 R9 2.81552 0.02797 -0.00151 0.08244 0.08093 2.89645 R10 2.61829 0.00157 -0.00065 0.02397 0.02331 2.64161 R11 2.06183 -0.00099 -0.00001 -0.00087 -0.00088 2.06095 R12 2.05626 -0.00014 -0.00001 0.00018 0.00017 2.05642 R13 2.11203 -0.00600 -0.00006 -0.00346 -0.00352 2.10851 R14 2.08408 0.00162 -0.00004 0.00268 0.00263 2.08671 R15 2.09138 -0.00192 -0.00052 0.01056 0.01004 2.10142 R16 2.09846 -0.00358 -0.00044 0.00624 0.00580 2.10426 R17 2.77903 0.00166 0.00226 -0.12679 -0.12453 2.65450 R18 2.97702 0.03078 -0.00241 0.09546 0.09305 3.07007 R19 2.75093 0.00797 -0.00029 0.01247 0.01217 2.76311 A1 2.10399 -0.00103 -0.00014 -0.00305 -0.00322 2.10077 A2 2.10733 -0.00058 0.00023 -0.00749 -0.00726 2.10008 A3 2.07182 0.00161 -0.00008 0.01049 0.01042 2.08224 A4 2.09261 0.00771 0.00030 0.00164 0.00187 2.09448 A5 2.11870 -0.00564 0.00004 -0.01318 -0.01324 2.10546 A6 2.07148 -0.00201 -0.00035 0.01221 0.01176 2.08324 A7 2.08369 -0.00271 -0.00009 0.00435 0.00432 2.08801 A8 2.18180 -0.04037 -0.00051 -0.03958 -0.04009 2.14171 A9 2.01246 0.04317 0.00059 0.03415 0.03464 2.04710 A10 2.10426 -0.01813 -0.00048 -0.00735 -0.00798 2.09627 A11 2.02697 0.06621 0.00216 0.03049 0.03241 2.05939 A12 2.14241 -0.04732 -0.00168 -0.01775 -0.01980 2.12261 A13 2.08950 0.01191 0.00056 0.00175 0.00238 2.09187 A14 2.07460 -0.00436 -0.00051 0.01233 0.01177 2.08637 A15 2.11872 -0.00757 -0.00005 -0.01386 -0.01395 2.10477 A16 2.09067 0.00236 -0.00013 0.00320 0.00306 2.09373 A17 2.07784 -0.00020 -0.00007 0.00640 0.00633 2.08417 A18 2.11463 -0.00214 0.00020 -0.00957 -0.00936 2.10527 A19 1.92878 0.00983 0.00069 0.03229 0.03273 1.96150 A20 2.01538 -0.00674 0.00058 0.00422 0.00456 2.01994 A21 1.76848 0.00169 0.00157 0.01059 0.01172 1.78019 A22 2.06034 -0.02365 0.00011 -0.06350 -0.07378 1.98656 A23 2.05192 -0.00376 0.00171 -0.09536 -0.10627 1.94565 A24 1.78315 0.06493 0.00093 0.10978 0.11162 1.89477 A25 1.95270 0.00498 0.00035 -0.03352 -0.05023 1.90247 A26 1.73744 -0.01968 -0.00192 0.05485 0.05508 1.79252 A27 1.81612 -0.01587 -0.00252 0.12006 0.12034 1.93646 A28 2.23367 -0.00473 0.00297 -0.07082 -0.06785 2.16582 A29 2.02671 -0.00389 0.00065 -0.02436 -0.02371 2.00300 D1 0.02626 -0.00210 -0.00005 -0.00715 -0.00716 0.01910 D2 3.13700 -0.00013 -0.00015 0.01839 0.01796 -3.12822 D3 -3.12480 -0.00154 0.00007 -0.01292 -0.01269 -3.13750 D4 -0.01406 0.00043 -0.00003 0.01262 0.01242 -0.00164 D5 -0.00842 -0.00092 0.00006 -0.00625 -0.00613 -0.01455 D6 3.12305 0.00100 0.00018 -0.00183 -0.00163 3.12142 D7 -3.14074 -0.00145 -0.00006 -0.00051 -0.00055 -3.14129 D8 -0.00926 0.00046 0.00006 0.00392 0.00395 -0.00532 D9 0.00125 0.00291 -0.00016 0.01108 0.01086 0.01211 D10 -3.02516 -0.00105 -0.00017 0.02051 0.02003 -3.00513 D11 -3.11033 0.00106 -0.00007 -0.01333 -0.01350 -3.12383 D12 0.14645 -0.00290 -0.00008 -0.00389 -0.00433 0.14212 D13 -0.04656 -0.00018 0.00039 -0.00188 -0.00144 -0.04799 D14 -3.04414 -0.00209 0.00051 -0.04089 -0.04078 -3.08492 D15 2.99072 -0.00169 0.00033 -0.01501 -0.01483 2.97589 D16 -0.00687 -0.00360 0.00045 -0.05402 -0.05417 -0.06104 D17 -2.08168 -0.00526 -0.00358 0.00880 0.00507 -2.07661 D18 -0.08789 -0.00052 -0.00069 0.04721 0.04671 -0.04119 D19 1.17091 -0.00663 -0.00354 0.01941 0.01568 1.18660 D20 -3.11848 -0.00190 -0.00065 0.05782 0.05732 -3.06116 D21 0.06447 -0.00251 -0.00036 -0.01155 -0.01184 0.05263 D22 -3.10577 -0.00312 -0.00031 -0.00303 -0.00307 -3.10884 D23 3.05227 0.00929 -0.00016 0.03424 0.03341 3.08568 D24 -0.11797 0.00868 -0.00011 0.04276 0.04218 -0.07579 D25 2.86587 0.01496 0.00034 0.08586 0.07864 2.94451 D26 -0.99162 -0.01465 0.00369 -0.19878 -0.18643 -1.17805 D27 0.98288 0.00715 0.00202 -0.02382 -0.02270 0.96018 D28 -0.12827 0.01007 0.00035 0.04485 0.03751 -0.09076 D29 2.29744 -0.01954 0.00370 -0.23979 -0.22756 2.06988 D30 -2.01125 0.00226 0.00203 -0.06483 -0.06383 -2.07509 D31 -0.03660 0.00255 0.00013 0.01515 0.01523 -0.02138 D32 3.11532 0.00058 0.00001 0.01053 0.01058 3.12590 D33 3.13438 0.00311 0.00009 0.00596 0.00592 3.14030 D34 0.00313 0.00114 -0.00003 0.00134 0.00127 0.00440 D35 -0.96268 -0.02469 0.00184 0.00388 0.00314 -0.95954 D36 -3.08508 -0.01369 0.00211 0.01633 0.01672 -3.06837 D37 1.18093 -0.00713 0.00307 -0.00404 0.00332 1.18425 D38 -1.79811 -0.01385 -0.00056 0.11044 0.10989 -1.68823 Item Value Threshold Converged? Maximum Force 0.066213 0.000450 NO RMS Force 0.016088 0.000300 NO Maximum Displacement 0.712595 0.001800 NO RMS Displacement 0.145713 0.001200 NO Predicted change in Energy=-1.559335D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.893204 -1.110512 -0.307669 2 6 0 -1.646303 -1.567036 0.123466 3 6 0 -0.631074 -0.651142 0.424129 4 6 0 -0.880739 0.730406 0.302968 5 6 0 -2.119320 1.181768 -0.171063 6 6 0 -3.129714 0.261268 -0.464059 7 1 0 1.105930 -0.773780 1.752819 8 1 0 -3.688124 -1.818432 -0.539387 9 1 0 -1.453718 -2.633399 0.234674 10 6 0 0.783500 -1.073753 0.727630 11 6 0 0.278840 1.697022 0.568137 12 1 0 -2.291848 2.252024 -0.290275 13 1 0 -4.101352 0.599012 -0.819103 14 1 0 0.067763 2.745737 0.264418 15 1 0 0.583670 1.684039 1.639047 16 1 0 0.966648 -2.162640 0.738819 17 8 0 1.353968 1.344732 -0.264432 18 8 0 3.215989 -0.301546 0.503689 19 16 0 2.017207 -0.137392 -0.317241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396085 0.000000 3 C 2.421525 1.399983 0.000000 4 C 2.794972 2.428281 1.409144 0.000000 5 C 2.423242 2.804713 2.434890 1.400898 0.000000 6 C 1.400777 2.426600 2.804385 2.422046 1.397878 7 H 4.511327 3.295274 2.190351 2.882967 4.234115 8 H 1.089376 2.161390 3.411229 3.884269 3.405584 9 H 2.164588 1.089306 2.154526 3.412939 3.893989 10 C 3.819863 2.551918 1.507227 2.490988 3.784361 11 C 4.325638 3.815492 2.522410 1.532738 2.561850 12 H 3.415930 3.895270 3.420075 2.158353 1.090608 13 H 2.154914 3.406973 3.892472 3.413012 2.165181 14 H 4.895433 4.643048 3.471694 2.227712 2.723780 15 H 4.867019 4.223654 2.899085 2.199777 3.291646 16 H 4.135284 2.749713 2.221795 3.460134 4.640706 17 O 4.905973 4.198867 2.897934 2.386055 3.478363 18 O 6.215703 5.038642 3.863734 4.229468 5.578623 19 S 5.005916 3.957198 2.797670 3.088013 4.344239 6 7 8 9 10 6 C 0.000000 7 H 4.891478 0.000000 8 H 2.154680 5.415575 0.000000 9 H 3.417059 3.509237 2.501182 0.000000 10 C 4.302982 1.115777 4.706942 2.771398 0.000000 11 C 3.839929 2.862239 5.414963 4.676056 2.820871 12 H 2.166870 4.987446 4.310482 4.984515 4.642703 13 H 1.088213 5.967841 2.468407 4.309164 5.390019 14 H 4.114259 3.959814 5.965268 5.590250 3.913482 15 H 4.498506 2.515268 5.938106 4.976292 2.911362 16 H 4.909423 1.725262 4.839338 2.516734 1.104240 17 O 4.617050 2.935800 5.958515 4.894664 2.675573 18 O 6.443698 2.497135 7.145329 5.226478 2.561924 19 S 5.164425 2.349589 5.951979 4.310683 1.868304 11 12 13 14 15 11 C 0.000000 12 H 2.766466 0.000000 13 H 4.723996 2.507272 0.000000 14 H 1.112026 2.473703 4.812896 0.000000 15 H 1.113525 3.509059 5.400854 1.811896 0.000000 16 H 3.924182 5.582660 5.978166 5.012506 3.969134 17 O 1.404699 3.757103 5.533921 1.974036 2.081278 18 O 3.553206 6.122693 7.490278 4.387995 3.487217 19 S 2.677851 4.927270 6.183116 3.528610 3.033101 16 17 18 19 16 H 0.000000 17 O 3.668540 0.000000 18 O 2.928906 2.601415 0.000000 19 S 2.514074 1.624612 1.462173 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956377 -0.969088 -0.236033 2 6 0 -1.708784 -1.514180 0.072898 3 6 0 -0.625541 -0.671416 0.349097 4 6 0 -0.806638 0.725876 0.327514 5 6 0 -2.049318 1.268060 -0.025045 6 6 0 -3.127447 0.419984 -0.294242 7 1 0 1.193170 -0.964231 1.534081 8 1 0 -3.803776 -1.620007 -0.448076 9 1 0 -1.567850 -2.593786 0.107175 10 6 0 0.781719 -1.183302 0.520339 11 6 0 0.420604 1.614071 0.560475 12 1 0 -2.170638 2.351025 -0.068571 13 1 0 -4.101992 0.827985 -0.555020 14 1 0 0.246425 2.688962 0.334923 15 1 0 0.800545 1.519251 1.602873 16 1 0 0.904812 -2.278679 0.454449 17 8 0 1.411927 1.259957 -0.369612 18 8 0 3.230686 -0.523185 0.159421 19 16 0 1.986818 -0.247796 -0.558145 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3729616 0.6962471 0.5747622 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 341.1702072880 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Exo_Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999684 -0.022870 0.003175 0.009901 Ang= -2.88 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) = -0.708899258134E-01 A.U. after 17 cycles NFock= 16 Conv=0.86D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000310810 0.000748132 0.000078647 2 6 0.001014955 -0.002723740 0.002435833 3 6 0.024656699 -0.001439821 -0.003725933 4 6 0.010323742 0.010758410 -0.001168748 5 6 0.001005566 0.000282496 0.005408648 6 6 0.001126046 -0.000095347 0.000623348 7 1 -0.007212048 -0.003028364 0.002994540 8 1 0.000592630 -0.000755309 0.000380889 9 1 -0.001041246 0.000114472 -0.000874669 10 6 -0.011830132 0.008287823 0.006283776 11 6 -0.026285983 -0.003745534 0.010646198 12 1 -0.000692441 -0.001119928 -0.000712410 13 1 0.000457000 0.001109705 -0.000057624 14 1 -0.001903347 -0.001994173 0.000876735 15 1 -0.000626308 -0.000206357 -0.003578143 16 1 -0.002148798 0.004106387 -0.006785539 17 8 0.007908598 0.014712792 -0.011018882 18 8 0.002307681 0.003627710 -0.000179916 19 16 0.002658198 -0.028639354 -0.001626753 ------------------------------------------------------------------- Cartesian Forces: Max 0.028639354 RMS 0.007695827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.024903986 RMS 0.006303784 Search for a local minimum. Step number 10 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 9 10 DE= -1.02D-02 DEPred=-1.56D-02 R= 6.52D-01 TightC=F SS= 1.41D+00 RLast= 4.72D-01 DXNew= 1.0091D+00 1.4169D+00 Trust test= 6.52D-01 RLast= 4.72D-01 DXMaxT set to 1.01D+00 ITU= 1 0 -1 1 1 1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00999 0.01265 0.01643 0.01780 0.01858 Eigenvalues --- 0.01949 0.02020 0.02078 0.02178 0.02221 Eigenvalues --- 0.02388 0.03851 0.05294 0.06671 0.08318 Eigenvalues --- 0.09515 0.10615 0.12112 0.15828 0.15997 Eigenvalues --- 0.15999 0.16000 0.16059 0.16565 0.19452 Eigenvalues --- 0.21998 0.22459 0.23650 0.24487 0.24674 Eigenvalues --- 0.29036 0.34066 0.34764 0.34775 0.34935 Eigenvalues --- 0.35106 0.35218 0.35303 0.35543 0.36329 Eigenvalues --- 0.36479 0.37546 0.40741 0.42755 0.49934 Eigenvalues --- 0.50546 0.52680 0.63157 0.92894 1.04840 Eigenvalues --- 4.59479 RFO step: Lambda=-1.23852800D-02 EMin= 9.99223592D-03 Quartic linear search produced a step of -0.19885. Iteration 1 RMS(Cart)= 0.09204079 RMS(Int)= 0.00762151 Iteration 2 RMS(Cart)= 0.00895887 RMS(Int)= 0.00057455 Iteration 3 RMS(Cart)= 0.00013414 RMS(Int)= 0.00056898 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00056898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63822 0.00023 -0.00350 0.00689 0.00338 2.64159 R2 2.64708 0.00112 0.00505 -0.01103 -0.00597 2.64111 R3 2.05862 -0.00002 0.00022 -0.00085 -0.00063 2.05800 R4 2.64558 0.00056 0.00389 -0.00333 0.00055 2.64613 R5 2.05849 -0.00039 0.00011 -0.00150 -0.00139 2.05710 R6 2.66290 -0.00566 -0.00429 0.01970 0.01541 2.67830 R7 2.84825 -0.02201 -0.00869 -0.02652 -0.03521 2.81304 R8 2.64731 -0.00395 0.00344 -0.01180 -0.00835 2.63897 R9 2.89645 -0.02315 -0.01609 -0.00022 -0.01631 2.88014 R10 2.64161 -0.00140 -0.00464 0.00937 0.00475 2.64636 R11 2.06095 -0.00091 0.00017 -0.00292 -0.00274 2.05821 R12 2.05642 -0.00004 -0.00003 -0.00016 -0.00020 2.05623 R13 2.10851 -0.00015 0.00070 -0.01155 -0.01085 2.09766 R14 2.08671 -0.00447 -0.00052 -0.01205 -0.01257 2.07414 R15 2.10142 -0.00176 -0.00200 -0.00141 -0.00341 2.09802 R16 2.10426 -0.00361 -0.00115 -0.00948 -0.01064 2.09362 R17 2.65450 0.02004 0.02476 0.10208 0.12684 2.78134 R18 3.07007 0.02490 -0.01850 0.07071 0.05221 3.12228 R19 2.76311 0.00138 -0.00242 0.00424 0.00182 2.76493 A1 2.10077 0.00012 0.00064 -0.00069 -0.00012 2.10065 A2 2.10008 -0.00111 0.00144 -0.00964 -0.00818 2.09189 A3 2.08224 0.00100 -0.00207 0.01044 0.00839 2.09063 A4 2.09448 -0.00195 -0.00037 -0.00056 -0.00105 2.09343 A5 2.10546 -0.00028 0.00263 -0.01373 -0.01110 2.09436 A6 2.08324 0.00223 -0.00234 0.01421 0.01185 2.09509 A7 2.08801 -0.00017 -0.00086 0.00069 -0.00071 2.08730 A8 2.14171 0.00273 0.00797 -0.03479 -0.02733 2.11438 A9 2.04710 -0.00228 -0.00689 0.03989 0.03263 2.07973 A10 2.09627 0.00393 0.00159 -0.00238 -0.00109 2.09518 A11 2.05939 -0.01102 -0.00644 0.00331 -0.00341 2.05598 A12 2.12261 0.00688 0.00394 -0.00428 -0.00048 2.12213 A13 2.09187 -0.00200 -0.00047 0.00074 0.00002 2.09190 A14 2.08637 0.00209 -0.00234 0.01329 0.01073 2.09711 A15 2.10477 -0.00007 0.00277 -0.01332 -0.01075 2.09402 A16 2.09373 0.00015 -0.00061 0.00443 0.00375 2.09748 A17 2.08417 0.00115 -0.00126 0.00787 0.00657 2.09074 A18 2.10527 -0.00130 0.00186 -0.01238 -0.01057 2.09470 A19 1.96150 -0.00942 -0.00651 -0.00426 -0.01071 1.95079 A20 2.01994 -0.00357 -0.00091 -0.01493 -0.01578 2.00416 A21 1.78019 0.00454 -0.00233 0.03246 0.03024 1.81044 A22 1.98656 0.00159 0.01467 -0.04695 -0.03067 1.95589 A23 1.94565 0.00448 0.02113 -0.05092 -0.02776 1.91788 A24 1.89477 -0.01765 -0.02220 0.00885 -0.01325 1.88152 A25 1.90247 -0.00077 0.00999 -0.02125 -0.00961 1.89286 A26 1.79252 0.00773 -0.01095 0.06912 0.05753 1.85005 A27 1.93646 0.00484 -0.02393 0.05403 0.02923 1.96569 A28 2.16582 -0.00655 0.01349 -0.09999 -0.08650 2.07932 A29 2.00300 -0.00895 0.00471 -0.01997 -0.01526 1.98774 D1 0.01910 0.00006 0.00142 0.00045 0.00204 0.02114 D2 -3.12822 -0.00146 -0.00357 -0.01597 -0.01900 3.13597 D3 -3.13750 0.00074 0.00252 0.00925 0.01171 -3.12579 D4 -0.00164 -0.00078 -0.00247 -0.00717 -0.00933 -0.01097 D5 -0.01455 0.00099 0.00122 0.01682 0.01807 0.00352 D6 3.12142 0.00002 0.00032 -0.00144 -0.00117 3.12026 D7 -3.14129 0.00034 0.00011 0.00828 0.00856 -3.13273 D8 -0.00532 -0.00063 -0.00078 -0.00998 -0.01069 -0.01600 D9 0.01211 -0.00181 -0.00216 -0.03845 -0.04067 -0.02856 D10 -3.00513 -0.00437 -0.00398 -0.09762 -0.10064 -3.10577 D11 -3.12383 -0.00030 0.00268 -0.02215 -0.01955 3.13981 D12 0.14212 -0.00286 0.00086 -0.08131 -0.07951 0.06261 D13 -0.04799 0.00235 0.00029 0.05941 0.05964 0.01165 D14 -3.08492 0.00416 0.00811 0.09525 0.10327 -2.98165 D15 2.97589 0.00512 0.00295 0.11030 0.11424 3.09013 D16 -0.06104 0.00693 0.01077 0.14615 0.15788 0.09684 D17 -2.07661 0.00904 -0.00101 0.15050 0.14954 -1.92707 D18 -0.04119 0.00547 -0.00929 0.17949 0.17016 0.12897 D19 1.18660 0.00640 -0.00312 0.09512 0.09204 1.27864 D20 -3.06116 0.00284 -0.01140 0.12410 0.11266 -2.94850 D21 0.05263 -0.00134 0.00236 -0.04230 -0.03979 0.01284 D22 -3.10884 0.00038 0.00061 -0.00122 -0.00042 -3.10927 D23 3.08568 -0.00432 -0.00664 -0.07901 -0.08529 3.00038 D24 -0.07579 -0.00260 -0.00839 -0.03793 -0.04593 -0.12172 D25 2.94451 -0.00275 -0.01564 -0.02181 -0.03624 2.90826 D26 -1.17805 0.00100 0.03707 -0.12678 -0.09111 -1.26915 D27 0.96018 -0.00202 0.00451 -0.08597 -0.08114 0.87904 D28 -0.09076 -0.00070 -0.00746 0.01448 0.00814 -0.08261 D29 2.06988 0.00305 0.04525 -0.09049 -0.04672 2.02316 D30 -2.07509 0.00003 0.01269 -0.04968 -0.03675 -2.11184 D31 -0.02138 -0.00026 -0.00303 0.00400 0.00089 -0.02049 D32 3.12590 0.00071 -0.00210 0.02243 0.02012 -3.13716 D33 3.14030 -0.00202 -0.00118 -0.03783 -0.03865 3.10165 D34 0.00440 -0.00105 -0.00025 -0.01940 -0.01942 -0.01503 D35 -0.95954 0.00072 -0.00063 -0.10259 -0.10266 -1.06219 D36 -3.06837 0.00299 -0.00332 -0.08893 -0.09113 3.12368 D37 1.18425 -0.00241 -0.00066 -0.12540 -0.12774 1.05651 D38 -1.68823 -0.00620 -0.02185 -0.02345 -0.04530 -1.73352 Item Value Threshold Converged? Maximum Force 0.024904 0.000450 NO RMS Force 0.006304 0.000300 NO Maximum Displacement 0.272525 0.001800 NO RMS Displacement 0.092380 0.001200 NO Predicted change in Energy=-8.500273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868502 -1.103424 -0.323303 2 6 0 -1.606270 -1.554533 0.073328 3 6 0 -0.609098 -0.631911 0.412703 4 6 0 -0.878266 0.756327 0.317441 5 6 0 -2.135914 1.197711 -0.099284 6 6 0 -3.134803 0.265981 -0.407833 7 1 0 0.961715 -0.907797 1.872265 8 1 0 -3.647515 -1.822418 -0.572713 9 1 0 -1.406852 -2.622461 0.142218 10 6 0 0.757615 -1.081180 0.795020 11 6 0 0.289898 1.720223 0.488314 12 1 0 -2.335329 2.263509 -0.202085 13 1 0 -4.114366 0.606929 -0.736753 14 1 0 0.031094 2.750509 0.165633 15 1 0 0.598971 1.753032 1.551720 16 1 0 0.943212 -2.155028 0.664246 17 8 0 1.373775 1.276191 -0.402920 18 8 0 3.289882 -0.220142 0.555297 19 16 0 2.028872 -0.225142 -0.186727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397872 0.000000 3 C 2.422589 1.400271 0.000000 4 C 2.798261 2.435089 1.417297 0.000000 5 C 2.425303 2.808054 2.437378 1.396480 0.000000 6 C 1.397616 2.425325 2.803333 2.420417 1.400394 7 H 4.419203 3.201405 2.161918 2.927852 4.232667 8 H 1.089045 2.157733 3.408860 3.887292 3.410316 9 H 2.158843 1.088569 2.161449 3.424371 3.896610 10 C 3.794715 2.516516 1.488594 2.506117 3.790202 11 C 4.313606 3.806796 2.519215 1.524106 2.550069 12 H 3.411042 3.896771 3.426557 2.159754 1.089156 13 H 2.156021 3.408621 3.891385 3.406757 2.160941 14 H 4.847630 4.606829 3.451327 2.196985 2.679045 15 H 4.868102 4.241311 2.905984 2.167739 3.242497 16 H 4.075572 2.685077 2.189252 3.451672 4.615718 17 O 4.864753 4.137690 2.870171 2.420922 3.523672 18 O 6.283137 5.097568 3.923255 4.287601 5.646064 19 S 4.977380 3.879326 2.735629 3.109488 4.401999 6 7 8 9 10 6 C 0.000000 7 H 4.833018 0.000000 8 H 2.156727 5.297117 0.000000 9 H 3.410494 3.397535 2.484304 0.000000 10 C 4.290992 1.110034 4.671755 2.736167 0.000000 11 C 3.827071 3.045184 5.401787 4.675216 2.856691 12 H 2.161391 5.023008 4.307435 4.985310 4.663418 13 H 1.088108 5.904911 2.479231 4.304902 5.378870 14 H 4.065052 4.142687 5.915148 5.562108 3.950418 15 H 4.471267 2.704504 5.943879 5.015472 2.937775 16 H 4.862185 1.736444 4.766075 2.452307 1.097586 17 O 4.620370 3.180576 5.902843 4.819600 2.715127 18 O 6.514638 2.761817 7.208825 5.291604 2.685373 19 S 5.191688 2.417497 5.909454 4.202326 1.820089 11 12 13 14 15 11 C 0.000000 12 H 2.768325 0.000000 13 H 4.705078 2.488997 0.000000 14 H 1.110222 2.443837 4.753323 0.000000 15 H 1.107897 3.456375 5.363414 1.799634 0.000000 16 H 3.933870 5.569814 5.930456 5.014466 4.022318 17 O 1.471819 3.843511 5.538867 2.073562 2.155996 18 O 3.573430 6.195574 7.561503 4.426771 3.482424 19 S 2.695209 5.023929 6.223685 3.601357 2.996662 16 17 18 19 16 H 0.000000 17 O 3.619045 0.000000 18 O 3.043437 2.613170 0.000000 19 S 2.372188 1.652238 1.463137 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.934748 -0.988386 -0.260245 2 6 0 -1.665707 -1.512339 0.002534 3 6 0 -0.606508 -0.652911 0.319142 4 6 0 -0.822804 0.747678 0.336446 5 6 0 -2.089271 1.263133 0.052678 6 6 0 -3.148151 0.392587 -0.233725 7 1 0 1.060741 -1.086181 1.625452 8 1 0 -3.760908 -1.659089 -0.491839 9 1 0 -1.507275 -2.589182 -0.014526 10 6 0 0.765552 -1.177956 0.559330 11 6 0 0.395247 1.653356 0.474277 12 1 0 -2.250451 2.340166 0.035871 13 1 0 -4.135045 0.791532 -0.459248 14 1 0 0.156152 2.712196 0.241291 15 1 0 0.787902 1.602004 1.508985 16 1 0 0.894304 -2.246570 0.344425 17 8 0 1.385925 1.230943 -0.528906 18 8 0 3.305657 -0.397795 0.171454 19 16 0 1.991267 -0.305064 -0.464588 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3951165 0.6916970 0.5704501 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.4608436654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Exo_Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.008247 0.000567 -0.004718 Ang= 1.09 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) = -0.725507557692E-01 A.U. after 18 cycles NFock= 17 Conv=0.36D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141206 0.000177746 0.000314793 2 6 -0.001394352 -0.000318413 0.004036407 3 6 0.006544968 0.003556094 -0.002445653 4 6 0.014779560 0.000757194 -0.006574040 5 6 -0.000634588 -0.001281444 0.000928652 6 6 0.000753794 0.001045930 0.000238614 7 1 -0.003192511 -0.000326992 0.001674167 8 1 0.000061213 -0.000343393 -0.000261476 9 1 -0.000049746 0.000076080 -0.000857708 10 6 -0.002946177 0.004618426 0.011400894 11 6 -0.005622475 -0.011448707 -0.006263616 12 1 -0.000365936 -0.000066439 0.000386182 13 1 -0.000265704 0.000533733 0.000463800 14 1 0.005635120 -0.004125028 -0.002854237 15 1 0.006157393 -0.000352140 -0.004971407 16 1 -0.003204075 -0.004915794 -0.001024416 17 8 -0.024064101 0.018722007 0.022519095 18 8 -0.009508579 0.001074352 0.006218604 19 16 0.017457403 -0.007383212 -0.022928656 ------------------------------------------------------------------- Cartesian Forces: Max 0.024064101 RMS 0.007644165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.042086549 RMS 0.008406066 Search for a local minimum. Step number 11 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 11 DE= -1.66D-03 DEPred=-8.50D-03 R= 1.95D-01 Trust test= 1.95D-01 RLast= 5.03D-01 DXMaxT set to 1.01D+00 ITU= 0 1 0 -1 1 1 1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01096 0.01288 0.01632 0.01783 0.01859 Eigenvalues --- 0.01978 0.02014 0.02072 0.02193 0.02264 Eigenvalues --- 0.02463 0.04292 0.05436 0.06189 0.08108 Eigenvalues --- 0.10060 0.10265 0.15214 0.15724 0.15926 Eigenvalues --- 0.15995 0.15996 0.16000 0.18778 0.21746 Eigenvalues --- 0.22004 0.22509 0.23699 0.24422 0.26380 Eigenvalues --- 0.28640 0.33487 0.34765 0.34775 0.34934 Eigenvalues --- 0.35107 0.35218 0.35290 0.36097 0.36312 Eigenvalues --- 0.36473 0.37518 0.39834 0.42311 0.49542 Eigenvalues --- 0.50500 0.53104 0.61291 0.75241 1.04908 Eigenvalues --- 11.94350 RFO step: Lambda=-7.15426855D-03 EMin= 1.09623381D-02 Quartic linear search produced a step of -0.43848. Iteration 1 RMS(Cart)= 0.04964708 RMS(Int)= 0.00289089 Iteration 2 RMS(Cart)= 0.00299006 RMS(Int)= 0.00066069 Iteration 3 RMS(Cart)= 0.00002304 RMS(Int)= 0.00066052 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00066052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64159 -0.00043 -0.00148 -0.00142 -0.00296 2.63863 R2 2.64111 -0.00129 0.00262 -0.00147 0.00101 2.64212 R3 2.05800 0.00024 0.00027 0.00028 0.00056 2.05855 R4 2.64613 0.00139 -0.00024 0.00259 0.00242 2.64855 R5 2.05710 -0.00014 0.00061 -0.00120 -0.00059 2.05651 R6 2.67830 -0.00113 -0.00676 -0.00349 -0.01010 2.66820 R7 2.81304 -0.00529 0.01544 -0.04617 -0.03073 2.78231 R8 2.63897 0.00038 0.00366 -0.00808 -0.00435 2.63461 R9 2.88014 -0.01077 0.00715 -0.04829 -0.04114 2.83901 R10 2.64636 -0.00242 -0.00208 -0.00510 -0.00726 2.63910 R11 2.05821 -0.00003 0.00120 -0.00237 -0.00117 2.05704 R12 2.05623 0.00027 0.00009 0.00023 0.00032 2.05655 R13 2.09766 0.00099 0.00476 -0.00253 0.00223 2.09989 R14 2.07414 0.00439 0.00551 -0.00227 0.00325 2.07738 R15 2.09802 -0.00431 0.00149 -0.01066 -0.00917 2.08885 R16 2.09362 -0.00306 0.00466 -0.01230 -0.00763 2.08599 R17 2.78134 -0.01913 -0.05562 -0.05242 -0.10803 2.67330 R18 3.12228 0.00670 -0.02289 0.02892 0.00602 3.12830 R19 2.76493 -0.00504 -0.00080 -0.00008 -0.00088 2.76405 A1 2.10065 -0.00059 0.00005 -0.00105 -0.00101 2.09964 A2 2.09189 0.00004 0.00359 -0.00536 -0.00176 2.09013 A3 2.09063 0.00055 -0.00368 0.00645 0.00279 2.09341 A4 2.09343 0.00168 0.00046 -0.00111 -0.00042 2.09301 A5 2.09436 -0.00124 0.00487 -0.00654 -0.00175 2.09261 A6 2.09509 -0.00048 -0.00520 0.00744 0.00218 2.09727 A7 2.08730 -0.00174 0.00031 -0.00076 -0.00048 2.08682 A8 2.11438 -0.00565 0.01198 -0.01302 -0.00171 2.11268 A9 2.07973 0.00779 -0.01431 0.01893 0.00395 2.08368 A10 2.09518 -0.00081 0.00048 0.00051 0.00104 2.09622 A11 2.05598 0.01314 0.00149 0.01504 0.01601 2.07198 A12 2.12213 -0.01169 0.00021 -0.01047 -0.01088 2.11125 A13 2.09190 0.00235 -0.00001 0.00231 0.00253 2.09443 A14 2.09711 -0.00094 -0.00471 0.00462 -0.00014 2.09696 A15 2.09402 -0.00143 0.00471 -0.00688 -0.00222 2.09179 A16 2.09748 -0.00087 -0.00164 0.00018 -0.00149 2.09599 A17 2.09074 0.00095 -0.00288 0.00738 0.00452 2.09526 A18 2.09470 -0.00006 0.00463 -0.00750 -0.00285 2.09185 A19 1.95079 -0.00474 0.00470 -0.06202 -0.05921 1.89159 A20 2.00416 -0.00671 0.00692 -0.05863 -0.05344 1.95073 A21 1.81044 0.00269 -0.01326 -0.00186 -0.01908 1.79136 A22 1.95589 0.00197 0.01345 -0.00009 0.01304 1.96893 A23 1.91788 -0.00359 0.01217 0.03258 0.04455 1.96244 A24 1.88152 0.02231 0.00581 -0.00247 0.00347 1.88499 A25 1.89286 0.00231 0.00421 0.00961 0.01300 1.90586 A26 1.85005 -0.02145 -0.02523 -0.00385 -0.02916 1.82089 A27 1.96569 -0.00203 -0.01282 -0.03802 -0.05077 1.91492 A28 2.07932 0.04209 0.03793 -0.00193 0.03600 2.11531 A29 1.98774 -0.00572 0.00669 -0.05133 -0.04464 1.94310 D1 0.02114 -0.00192 -0.00089 -0.00845 -0.00934 0.01180 D2 3.13597 -0.00330 0.00833 -0.01685 -0.00872 3.12725 D3 -3.12579 0.00013 -0.00513 0.00114 -0.00393 -3.12972 D4 -0.01097 -0.00125 0.00409 -0.00726 -0.00331 -0.01427 D5 0.00352 0.00142 -0.00793 0.00796 0.00005 0.00357 D6 3.12026 0.00202 0.00051 0.01061 0.01113 3.13138 D7 -3.13273 -0.00062 -0.00375 -0.00159 -0.00536 -3.13810 D8 -0.01600 -0.00002 0.00469 0.00107 0.00572 -0.01028 D9 -0.02856 -0.00063 0.01783 0.00094 0.01870 -0.00986 D10 -3.10577 -0.00815 0.04413 -0.09346 -0.04975 3.12766 D11 3.13981 0.00076 0.00857 0.00956 0.01814 -3.12523 D12 0.06261 -0.00675 0.03487 -0.08484 -0.05032 0.01229 D13 0.01165 0.00370 -0.02615 0.00706 -0.01904 -0.00739 D14 -2.98165 -0.00011 -0.04528 -0.02988 -0.07550 -3.05715 D15 3.09013 0.01058 -0.05009 0.09841 0.04807 3.13821 D16 0.09684 0.00676 -0.06923 0.06147 -0.00839 0.08845 D17 -1.92707 0.00636 -0.06557 0.19329 0.12612 -1.80095 D18 0.12897 0.00171 -0.07461 0.10458 0.03167 0.16064 D19 1.27864 -0.00079 -0.04036 0.10000 0.05794 1.33658 D20 -2.94850 -0.00543 -0.04940 0.01129 -0.03651 -2.98501 D21 0.01284 -0.00422 0.01745 -0.00753 0.00991 0.02275 D22 -3.10927 -0.00319 0.00019 -0.01009 -0.00990 -3.11916 D23 3.00038 0.00194 0.03740 0.03310 0.07002 3.07041 D24 -0.12172 0.00297 0.02014 0.03054 0.05022 -0.07150 D25 2.90826 0.00798 0.01589 -0.04240 -0.02672 2.88154 D26 -1.26915 0.00975 0.03995 -0.00796 0.03227 -1.23689 D27 0.87904 0.01933 0.03558 -0.03616 -0.00062 0.87842 D28 -0.08261 0.00308 -0.00357 -0.08098 -0.08478 -0.16740 D29 2.02316 0.00484 0.02049 -0.04654 -0.02580 1.99736 D30 -2.11184 0.01442 0.01612 -0.07474 -0.05868 -2.17052 D31 -0.02049 0.00166 -0.00039 0.00004 -0.00039 -0.02088 D32 -3.13716 0.00104 -0.00882 -0.00284 -0.01155 3.13447 D33 3.10165 0.00063 0.01695 0.00273 0.01938 3.12103 D34 -0.01503 0.00002 0.00852 -0.00015 0.00822 -0.00681 D35 -1.06219 0.00644 0.04501 0.03962 0.08468 -0.97751 D36 3.12368 0.00412 0.03996 0.04308 0.08326 -3.07625 D37 1.05651 0.01593 0.05601 0.05480 0.11056 1.16706 D38 -1.73352 0.02535 0.01986 0.04065 0.06051 -1.67302 Item Value Threshold Converged? Maximum Force 0.042087 0.000450 NO RMS Force 0.008406 0.000300 NO Maximum Displacement 0.203049 0.001800 NO RMS Displacement 0.050849 0.001200 NO Predicted change in Energy=-6.222253D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.849869 -1.107383 -0.300904 2 6 0 -1.580049 -1.557397 0.066123 3 6 0 -0.568592 -0.632780 0.360042 4 6 0 -0.840950 0.749745 0.270287 5 6 0 -2.105981 1.189566 -0.116994 6 6 0 -3.114113 0.262640 -0.390549 7 1 0 0.869687 -0.947345 1.865609 8 1 0 -3.637121 -1.828334 -0.517984 9 1 0 -1.385276 -2.625035 0.146876 10 6 0 0.774104 -1.079729 0.766459 11 6 0 0.284370 1.722349 0.481743 12 1 0 -2.310633 2.254926 -0.206638 13 1 0 -4.102604 0.608780 -0.686220 14 1 0 0.038205 2.743787 0.138360 15 1 0 0.614034 1.762887 1.534444 16 1 0 0.897097 -2.165172 0.643351 17 8 0 1.364528 1.326942 -0.341754 18 8 0 3.182433 -0.217581 0.633499 19 16 0 2.008851 -0.194493 -0.239184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396304 0.000000 3 C 2.422049 1.401553 0.000000 4 C 2.794806 2.431225 1.411953 0.000000 5 C 2.421398 2.802845 2.431475 1.394177 0.000000 6 C 1.398151 2.423724 2.800865 2.416867 1.396551 7 H 4.307493 3.100246 2.105785 2.889887 4.165537 8 H 1.089338 2.155488 3.408247 3.884125 3.407770 9 H 2.156109 1.088260 2.163675 3.420623 3.891044 10 C 3.777990 2.502134 1.472335 2.490293 3.771614 11 C 4.294575 3.795462 2.507786 1.502338 2.521134 12 H 3.406580 3.891267 3.419749 2.157081 1.088537 13 H 2.159405 3.409051 3.889136 3.401935 2.155884 14 H 4.833781 4.596102 3.437812 2.183237 2.660515 15 H 4.858557 4.241964 2.918398 2.177506 3.233330 16 H 4.006281 2.615117 2.139329 3.414194 4.566274 17 O 4.867109 4.142018 2.840771 2.360484 3.480491 18 O 6.168754 4.979785 3.783828 4.153944 5.523642 19 S 4.944122 3.851094 2.682234 3.045080 4.343085 6 7 8 9 10 6 C 0.000000 7 H 4.735502 0.000000 8 H 2.159155 5.173874 0.000000 9 H 3.408280 3.294472 2.479431 0.000000 10 C 4.273038 1.111213 4.655008 2.726678 0.000000 11 C 3.800175 3.063486 5.383762 4.669004 2.858766 12 H 2.156063 4.966204 4.304593 4.979486 4.645691 13 H 1.088278 5.801469 2.486866 4.305286 5.361307 14 H 4.046349 4.159232 5.902804 5.554334 3.944025 15 H 4.455942 2.742332 5.931412 5.017614 2.948879 16 H 4.801356 1.725621 4.692684 2.380585 1.099304 17 O 4.603623 3.207756 5.916360 4.839246 2.714553 18 O 6.397326 2.720192 7.101179 5.186194 2.561450 19 S 5.145546 2.508911 5.884230 4.192455 1.821966 11 12 13 14 15 11 C 0.000000 12 H 2.737069 0.000000 13 H 4.674367 2.480112 0.000000 14 H 1.105371 2.423850 4.731224 0.000000 15 H 1.103857 3.439062 5.339474 1.800776 0.000000 16 H 3.938828 5.527140 5.870228 5.009051 4.037798 17 O 1.414650 3.792917 5.524848 1.999274 2.067222 18 O 3.490720 6.082178 7.449583 4.347532 3.366099 19 S 2.677285 4.965748 6.180208 3.558016 2.987073 16 17 18 19 16 H 0.000000 17 O 3.658385 0.000000 18 O 3.002660 2.577100 0.000000 19 S 2.428670 1.655426 1.462670 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.922645 -0.974646 -0.227991 2 6 0 -1.652820 -1.508232 0.001121 3 6 0 -0.573761 -0.654797 0.268761 4 6 0 -0.779384 0.741902 0.292423 5 6 0 -2.046610 1.266509 0.042105 6 6 0 -3.120841 0.409206 -0.205715 7 1 0 0.962551 -1.140180 1.624665 8 1 0 -3.761640 -1.640999 -0.424767 9 1 0 -1.508588 -2.586877 -0.004471 10 6 0 0.771936 -1.191485 0.531127 11 6 0 0.408892 1.643512 0.471640 12 1 0 -2.201510 2.343965 0.039537 13 1 0 -4.110357 0.821107 -0.394242 14 1 0 0.189928 2.696724 0.217389 15 1 0 0.823933 1.595497 1.493373 16 1 0 0.827367 -2.270377 0.327688 17 8 0 1.396935 1.255709 -0.463569 18 8 0 3.203729 -0.436447 0.253052 19 16 0 1.966526 -0.297798 -0.514741 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3876431 0.7122056 0.5831719 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3832383574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Exo_Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.003852 -0.000016 0.003107 Ang= -0.57 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) = -0.758865052254E-01 A.U. after 17 cycles NFock= 16 Conv=0.98D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001243053 -0.000273407 -0.000285318 2 6 -0.001955981 -0.000312334 0.001658285 3 6 -0.010089348 0.004033994 -0.002453741 4 6 0.000709007 -0.002201485 -0.001918111 5 6 -0.003560203 0.001113875 0.000614413 6 6 -0.001665475 -0.000710900 -0.000967313 7 1 0.007295168 0.003130804 -0.000660407 8 1 -0.000119228 0.000013825 -0.000192178 9 1 0.000128925 -0.000070653 -0.000814976 10 6 -0.009513647 -0.004260810 0.003547933 11 6 -0.008346630 0.000621744 0.007813289 12 1 -0.000319165 0.000680310 -0.000002041 13 1 -0.000393232 -0.000057354 0.000128042 14 1 0.001150549 0.001994756 -0.000882690 15 1 0.000249093 0.000818332 0.002330766 16 1 0.004500076 -0.003899845 -0.001556542 17 8 0.005763662 0.008270746 -0.008544048 18 8 0.003627553 0.002631473 -0.000254885 19 16 0.013781928 -0.011523071 0.002439522 ------------------------------------------------------------------- Cartesian Forces: Max 0.013781928 RMS 0.004293739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037680259 RMS 0.007962022 Search for a local minimum. Step number 12 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 DE= -3.34D-03 DEPred=-6.22D-03 R= 5.36D-01 TightC=F SS= 1.41D+00 RLast= 3.44D-01 DXNew= 1.6971D+00 1.0317D+00 Trust test= 5.36D-01 RLast= 3.44D-01 DXMaxT set to 1.03D+00 ITU= 1 0 1 0 -1 1 1 1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00939 0.01464 0.01645 0.01785 0.01853 Eigenvalues --- 0.01977 0.02012 0.02070 0.02192 0.02265 Eigenvalues --- 0.02461 0.04614 0.04996 0.07453 0.08085 Eigenvalues --- 0.10362 0.11587 0.15394 0.15910 0.15996 Eigenvalues --- 0.15999 0.16000 0.16746 0.18570 0.21511 Eigenvalues --- 0.22000 0.22528 0.23751 0.24542 0.27130 Eigenvalues --- 0.31630 0.34631 0.34768 0.34775 0.34935 Eigenvalues --- 0.35106 0.35255 0.35501 0.36132 0.36436 Eigenvalues --- 0.36466 0.37521 0.41476 0.42276 0.50453 Eigenvalues --- 0.51155 0.53036 0.63430 0.87827 1.05579 Eigenvalues --- 12.09194 RFO step: Lambda=-4.41683789D-03 EMin= 9.39012319D-03 Quartic linear search produced a step of -0.30551. Iteration 1 RMS(Cart)= 0.09391329 RMS(Int)= 0.00547854 Iteration 2 RMS(Cart)= 0.00555070 RMS(Int)= 0.00015256 Iteration 3 RMS(Cart)= 0.00002945 RMS(Int)= 0.00015194 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63863 -0.00010 0.00091 0.00357 0.00448 2.64311 R2 2.64212 -0.00186 -0.00031 -0.00208 -0.00240 2.63972 R3 2.05855 0.00012 -0.00017 0.00031 0.00014 2.05869 R4 2.64855 0.00314 -0.00074 0.00368 0.00296 2.65151 R5 2.05651 0.00003 0.00018 -0.00075 -0.00057 2.05594 R6 2.66820 0.00130 0.00309 -0.00673 -0.00363 2.66457 R7 2.78231 0.00397 0.00939 -0.00908 0.00030 2.78261 R8 2.63461 0.00712 0.00133 0.00166 0.00299 2.63760 R9 2.83901 0.01438 0.01257 -0.01760 -0.00504 2.83397 R10 2.63910 0.00168 0.00222 0.00196 0.00416 2.64326 R11 2.05704 0.00073 0.00036 -0.00021 0.00014 2.05718 R12 2.05655 0.00030 -0.00010 0.00077 0.00068 2.05722 R13 2.09989 0.00035 -0.00068 -0.00013 -0.00081 2.09908 R14 2.07738 0.00453 -0.00099 0.00589 0.00490 2.08228 R15 2.08885 0.00186 0.00280 -0.00310 -0.00030 2.08855 R16 2.08599 0.00233 0.00233 -0.00397 -0.00164 2.08435 R17 2.67330 0.02157 0.03301 0.02842 0.06142 2.73472 R18 3.12830 0.01508 -0.00184 0.03971 0.03787 3.16617 R19 2.76405 0.00272 0.00027 -0.00006 0.00021 2.76426 A1 2.09964 -0.00124 0.00031 -0.00101 -0.00070 2.09894 A2 2.09013 0.00075 0.00054 -0.00387 -0.00333 2.08680 A3 2.09341 0.00049 -0.00085 0.00488 0.00403 2.09744 A4 2.09301 0.00225 0.00013 0.00067 0.00081 2.09383 A5 2.09261 -0.00121 0.00053 -0.00641 -0.00593 2.08668 A6 2.09727 -0.00101 -0.00067 0.00605 0.00534 2.10260 A7 2.08682 0.00183 0.00015 -0.00048 -0.00035 2.08646 A8 2.11268 -0.00243 0.00052 -0.00114 -0.00071 2.11197 A9 2.08368 0.00061 -0.00121 0.00139 0.00008 2.08376 A10 2.09622 -0.00670 -0.00032 0.00065 0.00035 2.09657 A11 2.07198 0.02002 -0.00489 0.00184 -0.00308 2.06891 A12 2.11125 -0.01313 0.00332 0.00158 0.00489 2.11614 A13 2.09443 0.00421 -0.00077 0.00124 0.00047 2.09490 A14 2.09696 -0.00194 0.00004 0.00536 0.00542 2.10238 A15 2.09179 -0.00227 0.00068 -0.00660 -0.00590 2.08590 A16 2.09599 -0.00035 0.00045 -0.00092 -0.00048 2.09551 A17 2.09526 0.00001 -0.00138 0.00582 0.00445 2.09971 A18 2.09185 0.00034 0.00087 -0.00482 -0.00394 2.08791 A19 1.89159 0.01146 0.01809 0.00032 0.01883 1.91042 A20 1.95073 0.00664 0.01633 -0.00880 0.00793 1.95865 A21 1.79136 -0.00107 0.00583 0.01369 0.02037 1.81173 A22 1.96893 -0.01393 -0.00398 -0.00511 -0.00920 1.95973 A23 1.96244 -0.00156 -0.01361 -0.00237 -0.01595 1.94648 A24 1.88499 0.03768 -0.00106 0.03718 0.03605 1.92104 A25 1.90586 0.00196 -0.00397 -0.00150 -0.00518 1.90068 A26 1.82089 -0.01205 0.00891 -0.00600 0.00292 1.82380 A27 1.91492 -0.01268 0.01551 -0.02281 -0.00718 1.90775 A28 2.11531 0.02794 -0.01100 0.01473 0.00374 2.11905 A29 1.94310 -0.00597 0.01364 -0.04090 -0.02727 1.91584 D1 0.01180 -0.00027 0.00285 -0.01090 -0.00807 0.00373 D2 3.12725 0.00105 0.00266 0.00253 0.00516 3.13241 D3 -3.12972 -0.00057 0.00120 -0.00736 -0.00618 -3.13590 D4 -0.01427 0.00075 0.00101 0.00607 0.00705 -0.00722 D5 0.00357 -0.00042 -0.00001 0.00651 0.00646 0.01003 D6 3.13138 0.00028 -0.00340 0.01358 0.01019 3.14157 D7 -3.13810 -0.00012 0.00164 0.00296 0.00455 -3.13354 D8 -0.01028 0.00058 -0.00175 0.01003 0.00829 -0.00200 D9 -0.00986 0.00082 -0.00571 0.00744 0.00177 -0.00809 D10 3.12766 0.00214 0.01520 -0.05745 -0.04220 3.08546 D11 -3.12523 -0.00050 -0.00554 -0.00584 -0.01141 -3.13665 D12 0.01229 0.00082 0.01537 -0.07073 -0.05538 -0.04309 D13 -0.00739 -0.00065 0.00582 0.00036 0.00614 -0.00125 D14 -3.05715 -0.00240 0.02307 -0.04967 -0.02642 -3.08356 D15 3.13821 -0.00194 -0.01469 0.06417 0.04940 -3.09558 D16 0.08845 -0.00369 0.00256 0.01414 0.01684 0.10529 D17 -1.80095 -0.00664 -0.03853 0.11118 0.07297 -1.72798 D18 0.16064 0.00208 -0.00967 0.12314 0.11310 0.27374 D19 1.33658 -0.00532 -0.01770 0.04640 0.02907 1.36564 D20 -2.98501 0.00340 0.01115 0.05837 0.06920 -2.91582 D21 0.02275 -0.00001 -0.00303 -0.00473 -0.00778 0.01497 D22 -3.11916 -0.00087 0.00302 -0.01426 -0.01130 -3.13046 D23 3.07041 0.00356 -0.02139 0.04645 0.02524 3.09565 D24 -0.07150 0.00270 -0.01534 0.03692 0.02172 -0.04978 D25 2.88154 0.00306 0.00816 -0.03672 -0.02852 2.85302 D26 -1.23689 -0.00644 -0.00986 -0.04460 -0.05446 -1.29135 D27 0.87842 0.00231 0.00019 -0.04940 -0.04924 0.82917 D28 -0.16740 0.00092 0.02590 -0.08715 -0.06121 -0.22860 D29 1.99736 -0.00858 0.00788 -0.09503 -0.08715 1.91021 D30 -2.17052 0.00017 0.01793 -0.09982 -0.08193 -2.25245 D31 -0.02088 0.00050 0.00012 0.00135 0.00150 -0.01938 D32 3.13447 -0.00021 0.00353 -0.00579 -0.00227 3.13220 D33 3.12103 0.00136 -0.00592 0.01085 0.00499 3.12602 D34 -0.00681 0.00066 -0.00251 0.00370 0.00121 -0.00560 D35 -0.97751 -0.01785 -0.02587 -0.05080 -0.07659 -1.05411 D36 -3.07625 -0.01367 -0.02544 -0.05977 -0.08552 3.12142 D37 1.16706 -0.00362 -0.03378 -0.04416 -0.07771 1.08935 D38 -1.67302 -0.00733 -0.01849 0.18090 0.16242 -1.51060 Item Value Threshold Converged? Maximum Force 0.037680 0.000450 NO RMS Force 0.007962 0.000300 NO Maximum Displacement 0.524761 0.001800 NO RMS Displacement 0.094590 0.001200 NO Predicted change in Energy=-3.271464D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.886416 -1.101312 -0.268436 2 6 0 -1.603798 -1.559421 0.049861 3 6 0 -0.573608 -0.640500 0.300919 4 6 0 -0.839881 0.741796 0.220021 5 6 0 -2.119884 1.190527 -0.109184 6 6 0 -3.146249 0.269212 -0.342117 7 1 0 0.869937 -1.006946 1.808811 8 1 0 -3.682687 -1.820517 -0.456896 9 1 0 -1.416213 -2.629246 0.112586 10 6 0 0.766767 -1.095722 0.706395 11 6 0 0.294302 1.702737 0.418113 12 1 0 -2.328920 2.256309 -0.183282 13 1 0 -4.144280 0.626570 -0.589817 14 1 0 0.052357 2.717563 0.053308 15 1 0 0.590961 1.765566 1.478602 16 1 0 0.917963 -2.170076 0.513843 17 8 0 1.434563 1.295211 -0.374339 18 8 0 3.180823 -0.084217 0.911191 19 16 0 2.172383 -0.191157 -0.143011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398673 0.000000 3 C 2.426024 1.403117 0.000000 4 C 2.797131 2.430663 1.410031 0.000000 5 C 2.421871 2.802473 2.431422 1.395759 0.000000 6 C 1.396882 2.424191 2.803489 2.420469 1.398751 7 H 4.293488 3.085206 2.119397 2.916475 4.176915 8 H 1.089413 2.155633 3.410732 3.886542 3.410227 9 H 2.154357 1.087955 2.168078 3.421640 3.890373 10 C 3.781014 2.503124 1.472495 2.488845 3.771585 11 C 4.295463 3.792105 2.501551 1.499673 2.523627 12 H 3.404654 3.891009 3.421559 2.161860 1.088612 13 H 2.161270 3.412008 3.892117 3.404140 2.155745 14 H 4.829464 4.586443 3.424870 2.174291 2.660240 15 H 4.833558 4.232470 2.921012 2.163201 3.193809 16 H 4.028339 2.635803 2.147027 3.413993 4.572781 17 O 4.942206 4.190526 2.869791 2.415084 3.565860 18 O 6.263976 5.080425 3.844169 4.162461 5.546498 19 S 5.141553 4.021056 2.817704 3.174261 4.509297 6 7 8 9 10 6 C 0.000000 7 H 4.731260 0.000000 8 H 2.160534 5.149923 0.000000 9 H 3.406000 3.276509 2.472904 0.000000 10 C 4.274823 1.110786 4.655772 2.733076 0.000000 11 C 3.803989 3.099641 5.384737 4.667470 2.852665 12 H 2.154486 4.984972 4.304423 4.978877 4.648753 13 H 1.088635 5.793459 2.493787 4.305352 5.363286 14 H 4.047452 4.197880 5.899580 5.545140 3.934215 15 H 4.418239 2.806009 5.905101 5.020868 2.968868 16 H 4.816701 1.741298 4.714924 2.412513 1.101896 17 O 4.694418 3.222557 5.991730 4.874975 2.707489 18 O 6.459686 2.645250 7.210699 5.314855 2.625405 19 S 5.342231 2.484248 6.085654 4.345990 1.874963 11 12 13 14 15 11 C 0.000000 12 H 2.747619 0.000000 13 H 4.677079 2.473227 0.000000 14 H 1.105212 2.437050 4.732613 0.000000 15 H 1.102992 3.395348 5.291331 1.796624 0.000000 16 H 3.923875 5.533635 5.887750 4.985016 4.065337 17 O 1.447154 3.888961 5.622900 2.028907 2.089567 18 O 3.430501 6.085491 7.511018 4.286401 3.232806 19 S 2.725598 5.123811 6.385026 3.604679 2.993208 16 17 18 19 16 H 0.000000 17 O 3.614409 0.000000 18 O 3.103100 2.569987 0.000000 19 S 2.433341 1.675464 1.462782 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.995574 -0.948348 -0.184075 2 6 0 -1.718689 -1.498578 -0.032100 3 6 0 -0.615335 -0.659556 0.185590 4 6 0 -0.803603 0.736807 0.239548 5 6 0 -2.079499 1.278477 0.075762 6 6 0 -3.177472 0.435358 -0.124517 7 1 0 0.940346 -1.226317 1.508647 8 1 0 -3.848407 -1.606219 -0.347485 9 1 0 -1.591346 -2.578322 -0.071901 10 6 0 0.727418 -1.217239 0.418498 11 6 0 0.400585 1.616564 0.397584 12 1 0 -2.229485 2.356280 0.106109 13 1 0 -4.170991 0.864396 -0.242729 14 1 0 0.187111 2.669653 0.138884 15 1 0 0.800192 1.574935 1.424800 16 1 0 0.794011 -2.278271 0.128758 17 8 0 1.433283 1.216856 -0.534094 18 8 0 3.206995 -0.355388 0.459299 19 16 0 2.098085 -0.320549 -0.494029 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4345484 0.6805216 0.5626511 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6765719443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Exo_Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.001289 0.003432 0.001906 Ang= 0.47 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) = -0.774791943405E-01 A.U. after 17 cycles NFock= 16 Conv=0.60D-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 0.001125334 -0.001423556 0.000318209 2 6 -0.002019501 0.000712914 -0.000451183 3 6 -0.003450014 0.002881225 -0.000847915 4 6 0.003087070 -0.001923741 -0.004211095 5 6 -0.003430146 -0.000134419 0.000027117 6 6 -0.000295973 0.001361307 -0.000425486 7 1 0.002996977 0.002118398 -0.000348445 8 1 -0.000178176 0.000315226 -0.000068594 9 1 0.000532118 0.000153381 -0.000166559 10 6 0.011405380 -0.003956838 -0.002280645 11 6 0.004773608 -0.003874941 -0.000561003 12 1 0.000342882 0.000540031 -0.000013277 13 1 -0.000154506 -0.000442276 0.000089206 14 1 0.003672458 0.000752476 -0.002477539 15 1 0.002204072 0.000510903 0.001681607 16 1 0.001315198 -0.001862990 -0.000836725 17 8 -0.007860214 0.006516360 0.000382175 18 8 0.000416210 -0.000862571 -0.000934948 19 16 -0.014482777 -0.001380889 0.011125098 ------------------------------------------------------------------- Cartesian Forces: Max 0.014482777 RMS 0.003635549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.053221157 RMS 0.008831925 Search for a local minimum. Step number 13 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 DE= -1.59D-03 DEPred=-3.27D-03 R= 4.87D-01 Trust test= 4.87D-01 RLast= 3.36D-01 DXMaxT set to 1.03D+00 ITU= 0 1 0 1 0 -1 1 1 1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01107 0.01454 0.01631 0.01800 0.01854 Eigenvalues --- 0.01943 0.02009 0.02066 0.02182 0.02264 Eigenvalues --- 0.02428 0.04812 0.05020 0.07243 0.09512 Eigenvalues --- 0.10910 0.13027 0.15431 0.15873 0.15999 Eigenvalues --- 0.16000 0.16001 0.16603 0.18272 0.19256 Eigenvalues --- 0.21999 0.22531 0.23782 0.24431 0.25809 Eigenvalues --- 0.33125 0.34684 0.34767 0.34775 0.34935 Eigenvalues --- 0.35101 0.35247 0.35416 0.35563 0.36279 Eigenvalues --- 0.36503 0.37954 0.41648 0.43350 0.50007 Eigenvalues --- 0.50487 0.54123 0.67552 0.86801 1.05704 Eigenvalues --- 13.76132 RFO step: Lambda=-1.79652326D-03 EMin= 1.10728378D-02 Quartic linear search produced a step of -0.32293. Iteration 1 RMS(Cart)= 0.02680886 RMS(Int)= 0.00051508 Iteration 2 RMS(Cart)= 0.00059671 RMS(Int)= 0.00019333 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00019333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64311 0.00078 -0.00145 0.00212 0.00065 2.64376 R2 2.63972 0.00241 0.00077 0.00045 0.00121 2.64094 R3 2.05869 -0.00007 -0.00005 0.00006 0.00001 2.05870 R4 2.65151 0.00028 -0.00095 0.00318 0.00221 2.65372 R5 2.05594 -0.00007 0.00019 -0.00023 -0.00004 2.05590 R6 2.66457 0.00056 0.00117 -0.00188 -0.00070 2.66387 R7 2.78261 0.01450 -0.00010 0.01380 0.01370 2.79631 R8 2.63760 0.00167 -0.00096 0.00727 0.00633 2.64393 R9 2.83397 -0.00625 0.00163 0.00033 0.00196 2.83593 R10 2.64326 0.00015 -0.00134 0.00204 0.00071 2.64397 R11 2.05718 0.00046 -0.00005 0.00122 0.00118 2.05835 R12 2.05722 -0.00002 -0.00022 0.00041 0.00019 2.05742 R13 2.09908 0.00010 0.00026 0.00168 0.00194 2.10102 R14 2.08228 0.00214 -0.00158 0.00813 0.00655 2.08883 R15 2.08855 0.00070 0.00010 0.00178 0.00187 2.09042 R16 2.08435 0.00224 0.00053 0.00422 0.00475 2.08910 R17 2.73472 -0.02427 -0.01984 -0.02249 -0.04232 2.69240 R18 3.16617 -0.00280 -0.01223 0.01609 0.00386 3.17003 R19 2.76426 -0.00045 -0.00007 0.00077 0.00070 2.76496 A1 2.09894 0.00150 0.00023 0.00093 0.00111 2.10005 A2 2.08680 -0.00038 0.00108 -0.00054 0.00056 2.08736 A3 2.09744 -0.00112 -0.00130 -0.00040 -0.00168 2.09576 A4 2.09383 0.00010 -0.00026 0.00355 0.00323 2.09706 A5 2.08668 0.00049 0.00191 -0.00227 -0.00034 2.08634 A6 2.10260 -0.00057 -0.00172 -0.00113 -0.00283 2.09977 A7 2.08646 -0.00292 0.00011 -0.00529 -0.00510 2.08136 A8 2.11197 0.00446 0.00023 0.00473 0.00505 2.11702 A9 2.08376 -0.00139 -0.00003 -0.00015 -0.00008 2.08368 A10 2.09657 0.00471 -0.00011 0.00379 0.00338 2.09996 A11 2.06891 -0.01883 0.00099 -0.00717 -0.00650 2.06241 A12 2.11614 0.01406 -0.00158 0.00654 0.00464 2.12078 A13 2.09490 -0.00311 -0.00015 -0.00064 -0.00076 2.09413 A14 2.10238 0.00111 -0.00175 0.00107 -0.00070 2.10168 A15 2.08590 0.00199 0.00190 -0.00042 0.00147 2.08737 A16 2.09551 -0.00030 0.00015 -0.00217 -0.00203 2.09348 A17 2.09971 -0.00032 -0.00144 0.00105 -0.00039 2.09932 A18 2.08791 0.00063 0.00127 0.00119 0.00246 2.09037 A19 1.91042 0.00437 -0.00608 0.03968 0.03300 1.94342 A20 1.95865 0.00169 -0.00256 0.02661 0.02348 1.98214 A21 1.81173 0.00008 -0.00658 0.02704 0.01937 1.83110 A22 1.95973 0.01372 0.00297 0.01656 0.01933 1.97906 A23 1.94648 0.00639 0.00515 0.01076 0.01580 1.96228 A24 1.92104 -0.03442 -0.01164 -0.00565 -0.01723 1.90382 A25 1.90068 -0.00251 0.00167 -0.00160 -0.00019 1.90049 A26 1.82380 0.01352 -0.00094 -0.02204 -0.02289 1.80092 A27 1.90775 0.00367 0.00232 -0.00033 0.00204 1.90979 A28 2.11905 -0.05322 -0.00121 -0.02087 -0.02207 2.09698 A29 1.91584 0.00285 0.00881 -0.01010 -0.00130 1.91454 D1 0.00373 0.00079 0.00261 -0.00834 -0.00575 -0.00202 D2 3.13241 0.00215 -0.00167 0.00457 0.00294 3.13534 D3 -3.13590 -0.00035 0.00199 -0.00405 -0.00207 -3.13797 D4 -0.00722 0.00101 -0.00228 0.00886 0.00661 -0.00061 D5 0.01003 -0.00087 -0.00209 0.00866 0.00656 0.01658 D6 3.14157 -0.00073 -0.00329 0.01574 0.01244 -3.12918 D7 -3.13354 0.00028 -0.00147 0.00434 0.00287 -3.13067 D8 -0.00200 0.00042 -0.00268 0.01142 0.00875 0.00675 D9 -0.00809 0.00090 -0.00057 -0.01038 -0.01092 -0.01901 D10 3.08546 0.00449 0.01363 -0.02763 -0.01398 3.07148 D11 -3.13665 -0.00048 0.00369 -0.02341 -0.01969 3.12685 D12 -0.04309 0.00311 0.01788 -0.04066 -0.02275 -0.06584 D13 -0.00125 -0.00251 -0.00198 0.02898 0.02700 0.02575 D14 -3.08356 -0.00190 0.00853 -0.03135 -0.02274 -3.10630 D15 -3.09558 -0.00621 -0.01595 0.04581 0.02985 -3.06573 D16 0.10529 -0.00560 -0.00544 -0.01451 -0.01989 0.08540 D17 -1.72798 -0.00476 -0.02356 -0.02424 -0.04822 -1.77621 D18 0.27374 -0.00101 -0.03652 0.04851 0.01241 0.28615 D19 1.36564 -0.00121 -0.00939 -0.04161 -0.05142 1.31422 D20 -2.91582 0.00254 -0.02235 0.03114 0.00921 -2.90661 D21 0.01497 0.00241 0.00251 -0.02883 -0.02639 -0.01142 D22 -3.13046 0.00130 0.00365 -0.02596 -0.02240 3.13032 D23 3.09565 0.00064 -0.00815 0.03268 0.02465 3.12031 D24 -0.04978 -0.00047 -0.00701 0.03555 0.02864 -0.02113 D25 2.85302 -0.00951 0.00921 0.01564 0.02466 2.87769 D26 -1.29135 0.00194 0.01759 0.03358 0.05125 -1.24010 D27 0.82917 -0.01276 0.01590 0.03650 0.05241 0.88159 D28 -0.22860 -0.00855 0.01977 -0.04528 -0.02565 -0.25425 D29 1.91021 0.00290 0.02814 -0.02735 0.00094 1.91115 D30 -2.25245 -0.01180 0.02646 -0.02443 0.00210 -2.25035 D31 -0.01938 -0.00069 -0.00048 0.01004 0.00955 -0.00983 D32 3.13220 -0.00081 0.00073 0.00300 0.00372 3.13591 D33 3.12602 0.00041 -0.00161 0.00719 0.00560 3.13161 D34 -0.00560 0.00028 -0.00039 0.00015 -0.00024 -0.00583 D35 -1.05411 0.00900 0.02473 -0.03971 -0.01487 -1.06898 D36 3.12142 0.00277 0.02762 -0.04363 -0.01612 3.10531 D37 1.08935 -0.00305 0.02509 -0.03017 -0.00509 1.08427 D38 -1.51060 -0.00188 -0.05245 0.01854 -0.03391 -1.54451 Item Value Threshold Converged? Maximum Force 0.053221 0.000450 NO RMS Force 0.008832 0.000300 NO Maximum Displacement 0.099666 0.001800 NO RMS Displacement 0.026683 0.001200 NO Predicted change in Energy=-1.423889D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.887928 -1.101018 -0.279029 2 6 0 -1.606483 -1.558853 0.045830 3 6 0 -0.573125 -0.642307 0.299092 4 6 0 -0.837459 0.738744 0.199261 5 6 0 -2.122960 1.190666 -0.118164 6 6 0 -3.150098 0.269773 -0.351631 7 1 0 0.909086 -0.958511 1.824456 8 1 0 -3.683707 -1.819996 -0.470439 9 1 0 -1.418034 -2.628731 0.104523 10 6 0 0.767880 -1.095618 0.730205 11 6 0 0.295637 1.695356 0.429726 12 1 0 -2.331470 2.257639 -0.185425 13 1 0 -4.150373 0.625387 -0.593165 14 1 0 0.081262 2.722592 0.079704 15 1 0 0.604405 1.735806 1.490466 16 1 0 0.948995 -2.171476 0.552576 17 8 0 1.406168 1.303843 -0.372380 18 8 0 3.166680 -0.099195 0.869110 19 16 0 2.119642 -0.197726 -0.148148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399016 0.000000 3 C 2.429599 1.404289 0.000000 4 C 2.796052 2.427734 1.409660 0.000000 5 C 2.421336 2.802409 2.436367 1.399108 0.000000 6 C 1.397524 2.425819 2.810004 2.423162 1.399130 7 H 4.343072 3.138791 2.150272 2.927859 4.193571 8 H 1.089418 2.156291 3.413921 3.885457 3.409416 9 H 2.154439 1.087933 2.167397 3.418469 3.890283 10 C 3.792560 2.514071 1.479744 2.494774 3.782033 11 C 4.296176 3.788841 2.497295 1.500709 2.530713 12 H 3.405728 3.891618 3.425817 2.164969 1.089234 13 H 2.161695 3.413297 3.898702 3.408252 2.157677 14 H 4.854355 4.602217 3.434953 2.189519 2.691568 15 H 4.834777 4.222532 2.908843 2.177226 3.213003 16 H 4.069327 2.676297 2.172431 3.433020 4.603346 17 O 4.922532 4.176840 2.855867 2.383269 3.540081 18 O 6.243409 5.058802 3.821784 4.145356 5.533420 19 S 5.090071 3.971687 2.765623 3.121237 4.464102 6 7 8 9 10 6 C 0.000000 7 H 4.766657 0.000000 8 H 2.160090 5.206001 0.000000 9 H 3.407265 3.341151 2.473441 0.000000 10 C 4.287798 1.111811 4.667215 2.742286 0.000000 11 C 3.809974 3.060164 5.385460 4.662634 2.846548 12 H 2.156244 4.988432 4.305448 4.979463 4.657110 13 H 1.088738 5.826813 2.492537 4.306011 5.376093 14 H 4.079713 4.156919 5.925602 5.557442 3.933614 15 H 4.431576 2.731982 5.905657 5.006025 2.936270 16 H 4.855909 1.757997 4.757313 2.452072 1.105362 17 O 4.672182 3.192402 5.972840 4.865048 2.716711 18 O 6.444225 2.597661 7.189114 5.291763 2.601230 19 S 5.294348 2.436269 6.034443 4.299858 1.845258 11 12 13 14 15 11 C 0.000000 12 H 2.756133 0.000000 13 H 4.685952 2.477681 0.000000 14 H 1.106203 2.471386 4.770508 0.000000 15 H 1.105506 3.420568 5.308716 1.799354 0.000000 16 H 3.923564 5.560859 5.927792 4.992842 4.033017 17 O 1.424758 3.861944 5.602159 1.993140 2.073550 18 O 3.414141 6.074238 7.496835 4.255050 3.212252 19 S 2.691597 5.083563 6.339451 3.568637 2.952888 16 17 18 19 16 H 0.000000 17 O 3.625244 0.000000 18 O 3.051667 2.570840 0.000000 19 S 2.399399 1.677509 1.463151 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.983872 -0.949638 -0.186894 2 6 0 -1.706632 -1.498539 -0.030012 3 6 0 -0.600832 -0.660921 0.188229 4 6 0 -0.790745 0.735436 0.223748 5 6 0 -2.071649 1.278041 0.074188 6 6 0 -3.169616 0.434121 -0.125388 7 1 0 1.000292 -1.179581 1.526535 8 1 0 -3.835872 -1.608074 -0.352391 9 1 0 -1.577531 -2.577874 -0.074370 10 6 0 0.746116 -1.217275 0.444825 11 6 0 0.414336 1.609686 0.412421 12 1 0 -2.221681 2.356236 0.111849 13 1 0 -4.165550 0.859823 -0.236039 14 1 0 0.228791 2.672273 0.167130 15 1 0 0.825988 1.545345 1.436406 16 1 0 0.844744 -2.282429 0.166357 17 8 0 1.416855 1.229802 -0.525970 18 8 0 3.202247 -0.361069 0.417810 19 16 0 2.057835 -0.320066 -0.492931 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4366701 0.6889980 0.5681656 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 341.2476493402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Exo_Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000547 -0.001542 -0.000224 Ang= -0.19 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) = -0.785313337182E-01 A.U. after 17 cycles NFock= 16 Conv=0.32D-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 0.001692079 -0.001208658 0.000486603 2 6 -0.000554312 0.000912584 -0.001125491 3 6 -0.003001591 -0.001216066 0.001918847 4 6 -0.001857125 0.000221785 0.001876179 5 6 -0.000647865 -0.001408621 -0.000810503 6 6 0.000927147 0.001469780 0.000047679 7 1 -0.001509720 -0.000218334 -0.000161902 8 1 -0.000076801 0.000214271 -0.000005926 9 1 0.000386971 0.000073786 0.000369047 10 6 0.004352562 -0.002201427 -0.003001216 11 6 -0.002421331 0.001838327 0.002249148 12 1 0.000616212 0.000016116 -0.000043187 13 1 0.000055707 -0.000348213 -0.000001228 14 1 -0.000105831 0.001362543 -0.000733887 15 1 -0.000286602 0.000456141 0.001546873 16 1 -0.002073848 -0.000787386 0.000834570 17 8 0.003862689 0.000952769 -0.004967223 18 8 0.001083827 0.000117029 0.000246111 19 16 -0.000442168 -0.000246426 0.001275507 ------------------------------------------------------------------- Cartesian Forces: Max 0.004967223 RMS 0.001560933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008123616 RMS 0.001939329 Search for a local minimum. Step number 14 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 14 DE= -1.05D-03 DEPred=-1.42D-03 R= 7.39D-01 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 1.7351D+00 4.8960D-01 Trust test= 7.39D-01 RLast= 1.63D-01 DXMaxT set to 1.03D+00 ITU= 1 0 1 0 1 0 -1 1 1 1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01123 0.01469 0.01631 0.01802 0.01853 Eigenvalues --- 0.01968 0.02009 0.02068 0.02190 0.02306 Eigenvalues --- 0.02819 0.04619 0.05064 0.07230 0.09719 Eigenvalues --- 0.10908 0.14469 0.15621 0.15951 0.15997 Eigenvalues --- 0.16000 0.16002 0.17571 0.17879 0.20702 Eigenvalues --- 0.22001 0.22481 0.23789 0.24885 0.26145 Eigenvalues --- 0.33068 0.34680 0.34772 0.34776 0.34936 Eigenvalues --- 0.35111 0.35243 0.35518 0.35958 0.36292 Eigenvalues --- 0.36480 0.37773 0.41613 0.44201 0.47663 Eigenvalues --- 0.50491 0.53759 0.68549 0.84717 1.05690 Eigenvalues --- 13.91167 RFO step: Lambda=-5.25217423D-04 EMin= 1.12298740D-02 Quartic linear search produced a step of -0.19295. Iteration 1 RMS(Cart)= 0.01907794 RMS(Int)= 0.00016981 Iteration 2 RMS(Cart)= 0.00024882 RMS(Int)= 0.00003716 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64376 -0.00230 -0.00013 -0.00194 -0.00206 2.64169 R2 2.64094 -0.00038 -0.00023 -0.00033 -0.00058 2.64036 R3 2.05870 -0.00008 0.00000 -0.00016 -0.00016 2.05854 R4 2.65372 -0.00101 -0.00043 -0.00109 -0.00151 2.65221 R5 2.05590 0.00001 0.00001 0.00000 0.00001 2.05590 R6 2.66387 0.00453 0.00014 0.00435 0.00449 2.66836 R7 2.79631 0.00100 -0.00264 0.00690 0.00426 2.80057 R8 2.64393 -0.00040 -0.00122 0.00140 0.00018 2.64411 R9 2.83593 0.00407 -0.00038 0.00554 0.00516 2.84109 R10 2.64397 -0.00147 -0.00014 -0.00089 -0.00104 2.64293 R11 2.05835 -0.00010 -0.00023 0.00029 0.00007 2.05842 R12 2.05742 -0.00016 -0.00004 -0.00019 -0.00023 2.05719 R13 2.10102 -0.00038 -0.00037 0.00003 -0.00035 2.10067 R14 2.08883 0.00029 -0.00126 0.00301 0.00175 2.09058 R15 2.09042 0.00152 -0.00036 0.00313 0.00277 2.09319 R16 2.08910 0.00142 -0.00092 0.00413 0.00322 2.09232 R17 2.69240 0.00522 0.00817 0.00207 0.01023 2.70263 R18 3.17003 0.00059 -0.00075 0.00540 0.00466 3.17469 R19 2.76496 0.00095 -0.00013 0.00073 0.00060 2.76555 A1 2.10005 -0.00014 -0.00021 -0.00066 -0.00088 2.09917 A2 2.08736 0.00029 -0.00011 0.00137 0.00126 2.08862 A3 2.09576 -0.00015 0.00032 -0.00069 -0.00037 2.09539 A4 2.09706 0.00111 -0.00062 0.00346 0.00286 2.09992 A5 2.08634 -0.00007 0.00007 0.00029 0.00034 2.08669 A6 2.09977 -0.00104 0.00055 -0.00375 -0.00321 2.09656 A7 2.08136 -0.00029 0.00098 -0.00204 -0.00108 2.08028 A8 2.11702 -0.00575 -0.00097 -0.00978 -0.01084 2.10618 A9 2.08368 0.00607 0.00002 0.01273 0.01266 2.09635 A10 2.09996 -0.00234 -0.00065 -0.00249 -0.00309 2.09687 A11 2.06241 0.00812 0.00125 0.01104 0.01230 2.07470 A12 2.12078 -0.00578 -0.00089 -0.00863 -0.00951 2.11127 A13 2.09413 0.00150 0.00015 0.00275 0.00291 2.09704 A14 2.10168 -0.00135 0.00014 -0.00381 -0.00368 2.09801 A15 2.08737 -0.00015 -0.00028 0.00106 0.00077 2.08814 A16 2.09348 0.00017 0.00039 -0.00110 -0.00071 2.09277 A17 2.09932 -0.00041 0.00008 -0.00098 -0.00090 2.09842 A18 2.09037 0.00024 -0.00047 0.00208 0.00160 2.09198 A19 1.94342 -0.00235 -0.00637 -0.00386 -0.01019 1.93323 A20 1.98214 -0.00308 -0.00453 -0.00876 -0.01326 1.96888 A21 1.83110 0.00069 -0.00374 0.00175 -0.00192 1.82919 A22 1.97906 -0.00165 -0.00373 0.00412 0.00044 1.97951 A23 1.96228 -0.00016 -0.00305 0.00384 0.00080 1.96307 A24 1.90382 0.00355 0.00332 -0.00101 0.00229 1.90610 A25 1.90049 0.00016 0.00004 -0.00112 -0.00101 1.89948 A26 1.80092 -0.00140 0.00442 -0.01478 -0.01038 1.79053 A27 1.90979 -0.00057 -0.00039 0.00776 0.00734 1.91712 A28 2.09698 -0.00172 0.00426 -0.01224 -0.00798 2.08899 A29 1.91454 0.00020 0.00025 0.00037 0.00062 1.91516 D1 -0.00202 0.00020 0.00111 0.00465 0.00573 0.00371 D2 3.13534 0.00026 -0.00057 0.00493 0.00432 3.13966 D3 -3.13797 0.00001 0.00040 0.00075 0.00115 -3.13682 D4 -0.00061 0.00006 -0.00128 0.00103 -0.00026 -0.00087 D5 0.01658 -0.00018 -0.00127 -0.00102 -0.00228 0.01431 D6 -3.12918 -0.00018 -0.00240 -0.00204 -0.00441 -3.13359 D7 -3.13067 0.00002 -0.00055 0.00290 0.00233 -3.12835 D8 0.00675 0.00002 -0.00169 0.00189 0.00020 0.00695 D9 -0.01901 0.00005 0.00211 -0.00569 -0.00355 -0.02256 D10 3.07148 0.00084 0.00270 0.01546 0.01805 3.08953 D11 3.12685 -0.00001 0.00380 -0.00598 -0.00214 3.12470 D12 -0.06584 0.00079 0.00439 0.01517 0.01946 -0.04639 D13 0.02575 -0.00034 -0.00521 0.00312 -0.00208 0.02367 D14 -3.10630 0.00013 0.00439 0.01210 0.01660 -3.08971 D15 -3.06573 -0.00078 -0.00576 -0.01696 -0.02286 -3.08859 D16 0.08540 -0.00031 0.00384 -0.00798 -0.00418 0.08122 D17 -1.77621 0.00067 0.00930 -0.00961 -0.00029 -1.77650 D18 0.28615 -0.00218 -0.00239 -0.01601 -0.01844 0.26771 D19 1.31422 0.00128 0.00992 0.01114 0.02111 1.33533 D20 -2.90661 -0.00157 -0.00178 0.00474 0.00295 -2.90365 D21 -0.01142 0.00035 0.00509 0.00042 0.00548 -0.00594 D22 3.13032 0.00032 0.00432 0.00315 0.00745 3.13777 D23 3.12031 -0.00006 -0.00476 -0.00876 -0.01347 3.10683 D24 -0.02113 -0.00009 -0.00553 -0.00603 -0.01150 -0.03264 D25 2.87769 -0.00020 -0.00476 -0.01451 -0.01925 2.85843 D26 -1.24010 -0.00142 -0.00989 -0.00969 -0.01962 -1.25972 D27 0.88159 0.00023 -0.01011 0.00197 -0.00816 0.87343 D28 -0.25425 0.00025 0.00495 -0.00545 -0.00046 -0.25470 D29 1.91115 -0.00096 -0.00018 -0.00063 -0.00083 1.91032 D30 -2.25035 0.00069 -0.00041 0.01103 0.01064 -2.23971 D31 -0.00983 -0.00008 -0.00184 -0.00150 -0.00331 -0.01313 D32 3.13591 -0.00007 -0.00072 -0.00048 -0.00118 3.13473 D33 3.13161 -0.00005 -0.00108 -0.00421 -0.00526 3.12635 D34 -0.00583 -0.00005 0.00005 -0.00319 -0.00314 -0.00897 D35 -1.06898 -0.00236 0.00287 0.00347 0.00630 -1.06267 D36 3.10531 -0.00138 0.00311 0.00719 0.01031 3.11562 D37 1.08427 -0.00062 0.00098 0.01259 0.01360 1.09786 D38 -1.54451 -0.00150 0.00654 -0.00132 0.00523 -1.53929 Item Value Threshold Converged? Maximum Force 0.008124 0.000450 NO RMS Force 0.001939 0.000300 NO Maximum Displacement 0.084753 0.001800 NO RMS Displacement 0.018985 0.001200 NO Predicted change in Energy=-3.248297D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.886266 -1.100853 -0.275008 2 6 0 -1.606513 -1.558636 0.051887 3 6 0 -0.572669 -0.645883 0.312339 4 6 0 -0.834610 0.738090 0.213081 5 6 0 -2.118490 1.188525 -0.113310 6 6 0 -3.146277 0.269928 -0.349661 7 1 0 0.910371 -1.003361 1.819997 8 1 0 -3.681999 -1.818580 -0.470774 9 1 0 -1.417441 -2.628519 0.108527 10 6 0 0.769529 -1.120931 0.723614 11 6 0 0.294199 1.707752 0.427270 12 1 0 -2.322601 2.255983 -0.186668 13 1 0 -4.144950 0.625700 -0.596980 14 1 0 0.073928 2.728392 0.057537 15 1 0 0.602248 1.770929 1.488884 16 1 0 0.919227 -2.200434 0.533529 17 8 0 1.408991 1.317827 -0.379322 18 8 0 3.166840 -0.076389 0.881713 19 16 0 2.124603 -0.183164 -0.140088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397924 0.000000 3 C 2.429960 1.403491 0.000000 4 C 2.798077 2.428326 1.412037 0.000000 5 C 2.420098 2.799340 2.436348 1.399203 0.000000 6 C 1.397218 2.423997 2.810767 2.424801 1.398580 7 H 4.337396 3.125580 2.144815 2.942752 4.209043 8 H 1.089334 2.156012 3.414150 3.887396 3.408082 9 H 2.153673 1.087937 2.164723 3.418286 3.887223 10 C 3.789787 2.507664 1.481996 2.507960 3.791396 11 C 4.300792 3.797751 2.510830 1.503440 2.526439 12 H 3.404977 3.888574 3.425215 2.162848 1.089270 13 H 2.160772 3.411160 3.899356 3.409865 2.158066 14 H 4.851438 4.604619 3.445104 2.193385 2.684600 15 H 4.850585 4.246126 2.933542 2.181511 3.210707 16 H 4.042843 2.650141 2.165942 3.437085 4.596865 17 O 4.930530 4.189659 2.874288 2.391816 3.539859 18 O 6.247209 5.066613 3.825237 4.137880 5.524925 19 S 5.095994 3.981206 2.773819 3.119356 4.459381 6 7 8 9 10 6 C 0.000000 7 H 4.773372 0.000000 8 H 2.159522 5.196353 0.000000 9 H 3.405849 3.314963 2.473825 0.000000 10 C 4.291846 1.111628 4.661478 2.726535 0.000000 11 C 3.808915 3.109580 5.389959 4.672746 2.883610 12 H 2.156252 5.010203 4.304735 4.976426 4.668343 13 H 1.088618 5.835400 2.490935 4.304299 5.380223 14 H 4.071802 4.210924 5.921238 5.560870 3.967972 15 H 4.436744 2.810918 5.922804 5.033853 2.996077 16 H 4.838495 1.757288 4.725010 2.413276 1.106286 17 O 4.674338 3.236285 5.980267 4.878562 2.751894 18 O 6.441402 2.613677 7.195210 5.303473 2.619764 19 S 5.294467 2.447246 6.041570 4.311339 1.860540 11 12 13 14 15 11 C 0.000000 12 H 2.743195 0.000000 13 H 4.682518 2.479342 0.000000 14 H 1.107667 2.454823 4.759059 0.000000 15 H 1.107208 3.405509 5.310205 1.801281 0.000000 16 H 3.959276 5.557678 5.908551 5.023388 4.096938 17 O 1.430172 3.852535 5.601132 1.990711 2.084785 18 O 3.412000 6.059320 7.492779 4.255839 3.218443 19 S 2.692180 5.072398 6.338005 3.566718 2.964724 16 17 18 19 16 H 0.000000 17 O 3.667605 0.000000 18 O 3.112003 2.573729 0.000000 19 S 2.444600 1.679973 1.463467 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.988670 -0.939588 -0.188900 2 6 0 -1.715361 -1.494843 -0.032151 3 6 0 -0.604739 -0.667417 0.195159 4 6 0 -0.785657 0.732389 0.235906 5 6 0 -2.063487 1.280521 0.079477 6 6 0 -3.166140 0.444841 -0.125027 7 1 0 0.990998 -1.237309 1.510102 8 1 0 -3.844020 -1.591970 -0.360433 9 1 0 -1.590775 -2.574463 -0.082206 10 6 0 0.737637 -1.250693 0.427815 11 6 0 0.418474 1.615158 0.412315 12 1 0 -2.204781 2.360028 0.114289 13 1 0 -4.159127 0.876005 -0.239756 14 1 0 0.229490 2.674868 0.151111 15 1 0 0.831062 1.568146 1.438702 16 1 0 0.798661 -2.316149 0.136358 17 8 0 1.422784 1.235534 -0.532481 18 8 0 3.201094 -0.359326 0.425701 19 16 0 2.060321 -0.318190 -0.490093 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4177045 0.6887468 0.5669837 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8678539357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Exo_Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001691 0.000152 0.001217 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787035291391E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-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 0.000894148 -0.001046940 0.000148347 2 6 -0.000759786 0.000151485 -0.000463131 3 6 -0.000754537 0.001433343 0.000398331 4 6 0.000724018 -0.000741869 0.001088856 5 6 -0.000426544 -0.000916314 -0.000328223 6 6 0.000569037 0.001372890 0.000075285 7 1 -0.000453814 -0.000200688 -0.000445976 8 1 -0.000115652 0.000110256 0.000040780 9 1 0.000194254 -0.000178526 0.000265312 10 6 0.003462072 0.003464405 -0.002636556 11 6 -0.001342851 0.000200334 0.000744803 12 1 0.000307240 0.000081200 -0.000005858 13 1 0.000030324 -0.000182941 0.000006663 14 1 -0.000563542 0.000695596 -0.000148299 15 1 0.000078444 -0.000201438 -0.000086152 16 1 0.000736435 0.001687079 -0.000439171 17 8 0.000339576 -0.001416209 -0.000347045 18 8 -0.000620720 -0.000023181 0.000245359 19 16 -0.002298104 -0.004288482 0.001886674 ------------------------------------------------------------------- Cartesian Forces: Max 0.004288482 RMS 0.001181601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.016054563 RMS 0.004117079 Search for a local minimum. Step number 15 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -1.72D-04 DEPred=-3.25D-04 R= 5.30D-01 TightC=F SS= 1.41D+00 RLast= 7.40D-02 DXNew= 1.7351D+00 2.2203D-01 Trust test= 5.30D-01 RLast= 7.40D-02 DXMaxT set to 1.03D+00 ITU= 1 1 0 1 0 1 0 -1 1 1 1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01185 0.01468 0.01601 0.01803 0.01816 Eigenvalues --- 0.01919 0.02013 0.02069 0.02183 0.02305 Eigenvalues --- 0.02863 0.04279 0.05016 0.07354 0.09683 Eigenvalues --- 0.10900 0.14682 0.15547 0.15891 0.15993 Eigenvalues --- 0.16000 0.16005 0.16913 0.17881 0.21018 Eigenvalues --- 0.22001 0.22527 0.23797 0.24905 0.27432 Eigenvalues --- 0.33228 0.34765 0.34775 0.34859 0.34936 Eigenvalues --- 0.35104 0.35226 0.35528 0.36162 0.36446 Eigenvalues --- 0.36788 0.38802 0.41691 0.44495 0.48138 Eigenvalues --- 0.50503 0.52407 0.77289 1.04466 1.27425 Eigenvalues --- 15.67457 RFO step: Lambda=-1.94144926D-04 EMin= 1.18527394D-02 Quartic linear search produced a step of -0.31995. Iteration 1 RMS(Cart)= 0.01160689 RMS(Int)= 0.00004810 Iteration 2 RMS(Cart)= 0.00010485 RMS(Int)= 0.00001984 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64169 0.00028 0.00066 -0.00270 -0.00204 2.63966 R2 2.64036 0.00244 0.00018 0.00215 0.00233 2.64269 R3 2.05854 0.00000 0.00005 -0.00005 0.00000 2.05854 R4 2.65221 -0.00061 0.00048 -0.00032 0.00016 2.65238 R5 2.05590 0.00022 0.00000 0.00029 0.00029 2.05619 R6 2.66836 -0.00739 -0.00144 -0.00236 -0.00380 2.66457 R7 2.80057 0.00083 -0.00136 -0.00048 -0.00184 2.79872 R8 2.64411 -0.00160 -0.00006 -0.00020 -0.00026 2.64385 R9 2.84109 -0.00623 -0.00165 -0.00312 -0.00477 2.83632 R10 2.64293 -0.00013 0.00033 -0.00237 -0.00203 2.64090 R11 2.05842 0.00002 -0.00002 0.00004 0.00002 2.05844 R12 2.05719 -0.00009 0.00007 -0.00028 -0.00021 2.05698 R13 2.10067 -0.00052 0.00011 -0.00090 -0.00079 2.09989 R14 2.09058 -0.00147 -0.00056 0.00018 -0.00038 2.09020 R15 2.09319 0.00080 -0.00089 0.00210 0.00122 2.09440 R16 2.09232 -0.00007 -0.00103 0.00130 0.00027 2.09259 R17 2.70263 -0.00146 -0.00327 0.02382 0.02055 2.72318 R18 3.17469 0.00291 -0.00149 0.00174 0.00025 3.17494 R19 2.76555 -0.00027 -0.00019 0.00018 -0.00001 2.76554 A1 2.09917 0.00021 0.00028 -0.00032 -0.00004 2.09913 A2 2.08862 0.00005 -0.00040 0.00149 0.00109 2.08971 A3 2.09539 -0.00026 0.00012 -0.00117 -0.00105 2.09434 A4 2.09992 -0.00223 -0.00092 0.00010 -0.00082 2.09910 A5 2.08669 0.00134 -0.00011 0.00214 0.00203 2.08872 A6 2.09656 0.00089 0.00103 -0.00224 -0.00121 2.09535 A7 2.08028 0.00122 0.00035 0.00044 0.00079 2.08107 A8 2.10618 0.00798 0.00347 -0.00045 0.00303 2.10921 A9 2.09635 -0.00916 -0.00405 0.00044 -0.00361 2.09274 A10 2.09687 0.00376 0.00099 -0.00008 0.00091 2.09778 A11 2.07470 -0.01600 -0.00393 0.00030 -0.00363 2.07107 A12 2.11127 0.01222 0.00304 -0.00013 0.00291 2.11418 A13 2.09704 -0.00291 -0.00093 0.00021 -0.00072 2.09632 A14 2.09801 0.00114 0.00118 -0.00307 -0.00189 2.09612 A15 2.08814 0.00177 -0.00025 0.00285 0.00261 2.09074 A16 2.09277 -0.00004 0.00023 -0.00029 -0.00006 2.09271 A17 2.09842 -0.00015 0.00029 -0.00148 -0.00120 2.09722 A18 2.09198 0.00019 -0.00051 0.00178 0.00127 2.09325 A19 1.93323 -0.00059 0.00326 -0.00673 -0.00344 1.92979 A20 1.96888 0.00136 0.00424 -0.00629 -0.00203 1.96686 A21 1.82919 0.00011 0.00061 0.00158 0.00225 1.83143 A22 1.97951 0.00500 -0.00014 0.00670 0.00652 1.98602 A23 1.96307 0.00182 -0.00025 0.00827 0.00798 1.97105 A24 1.90610 -0.01605 -0.00073 -0.00620 -0.00692 1.89918 A25 1.89948 -0.00100 0.00032 0.00178 0.00202 1.90150 A26 1.79053 0.00865 0.00332 -0.00907 -0.00574 1.78480 A27 1.91712 0.00207 -0.00235 -0.00336 -0.00569 1.91143 A28 2.08899 -0.01425 0.00255 -0.00213 0.00042 2.08941 A29 1.91516 -0.00034 -0.00020 -0.00158 -0.00177 1.91339 D1 0.00371 0.00045 -0.00183 0.00153 -0.00029 0.00343 D2 3.13966 0.00082 -0.00138 0.00199 0.00063 3.14029 D3 -3.13682 -0.00005 -0.00037 0.00023 -0.00013 -3.13696 D4 -0.00087 0.00032 0.00008 0.00069 0.00078 -0.00009 D5 0.01431 -0.00040 0.00073 -0.00288 -0.00216 0.01215 D6 -3.13359 -0.00045 0.00141 -0.00058 0.00082 -3.13276 D7 -3.12835 0.00010 -0.00074 -0.00158 -0.00231 -3.13066 D8 0.00695 0.00005 -0.00006 0.00073 0.00067 0.00762 D9 -0.02256 0.00032 0.00114 0.00115 0.00228 -0.02029 D10 3.08953 0.00193 -0.00577 0.01778 0.01206 3.10159 D11 3.12470 -0.00005 0.00069 0.00068 0.00135 3.12605 D12 -0.04639 0.00155 -0.00623 0.01731 0.01113 -0.03526 D13 0.02367 -0.00111 0.00066 -0.00251 -0.00185 0.02183 D14 -3.08971 -0.00006 -0.00531 -0.00613 -0.01147 -3.10118 D15 -3.08859 -0.00300 0.00731 -0.01902 -0.01165 -3.10024 D16 0.08122 -0.00195 0.00134 -0.02265 -0.02127 0.05994 D17 -1.77650 -0.00057 0.00009 -0.00961 -0.00949 -1.78599 D18 0.26771 0.00004 0.00590 -0.01613 -0.01024 0.25746 D19 1.33533 0.00122 -0.00675 0.00717 0.00043 1.33576 D20 -2.90365 0.00183 -0.00094 0.00065 -0.00032 -2.90398 D21 -0.00594 0.00122 -0.00175 0.00119 -0.00055 -0.00649 D22 3.13777 0.00081 -0.00238 0.00277 0.00039 3.13816 D23 3.10683 -0.00032 0.00431 0.00490 0.00921 3.11604 D24 -0.03264 -0.00072 0.00368 0.00648 0.01015 -0.02249 D25 2.85843 -0.00370 0.00616 0.00036 0.00649 2.86492 D26 -1.25972 0.00037 0.00628 0.01470 0.02102 -1.23871 D27 0.87343 -0.00714 0.00261 0.01158 0.01419 0.88762 D28 -0.25470 -0.00250 0.00015 -0.00330 -0.00319 -0.25790 D29 1.91032 0.00158 0.00026 0.01104 0.01133 1.92166 D30 -2.23971 -0.00594 -0.00340 0.00792 0.00451 -2.23520 D31 -0.01313 -0.00045 0.00106 0.00152 0.00257 -0.01057 D32 3.13473 -0.00040 0.00038 -0.00077 -0.00040 3.13433 D33 3.12635 -0.00005 0.00168 -0.00006 0.00162 3.12797 D34 -0.00897 0.00000 0.00100 -0.00235 -0.00135 -0.01031 D35 -1.06267 0.00547 -0.00202 0.00410 0.00209 -1.06058 D36 3.11562 0.00252 -0.00330 0.00411 0.00081 3.11643 D37 1.09786 -0.00160 -0.00435 0.00809 0.00374 1.10160 D38 -1.53929 0.00155 -0.00167 0.00218 0.00051 -1.53878 Item Value Threshold Converged? Maximum Force 0.016055 0.000450 NO RMS Force 0.004117 0.000300 NO Maximum Displacement 0.042672 0.001800 NO RMS Displacement 0.011574 0.001200 NO Predicted change in Energy=-1.462063D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884285 -1.102671 -0.274454 2 6 0 -1.606006 -1.557396 0.057820 3 6 0 -0.574264 -0.641566 0.316266 4 6 0 -0.837485 0.739768 0.212294 5 6 0 -2.120492 1.188581 -0.119134 6 6 0 -3.145494 0.268730 -0.356333 7 1 0 0.918330 -0.982499 1.813107 8 1 0 -3.679634 -1.821139 -0.469064 9 1 0 -1.413855 -2.626580 0.119984 10 6 0 0.772408 -1.108379 0.718734 11 6 0 0.288054 1.706272 0.439852 12 1 0 -2.322894 2.256136 -0.195901 13 1 0 -4.144292 0.621210 -0.607350 14 1 0 0.077731 2.731426 0.074919 15 1 0 0.603291 1.759615 1.500042 16 1 0 0.922647 -2.188450 0.533518 17 8 0 1.409082 1.314758 -0.376623 18 8 0 3.158626 -0.098970 0.871123 19 16 0 2.116650 -0.192472 -0.152233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396846 0.000000 3 C 2.428531 1.403578 0.000000 4 C 2.796586 2.427231 1.410028 0.000000 5 C 2.420193 2.799357 2.435124 1.399065 0.000000 6 C 1.398454 2.424105 2.809315 2.423246 1.397504 7 H 4.339611 3.127908 2.141169 2.934568 4.204947 8 H 1.089335 2.155714 3.413423 3.885911 3.407607 9 H 2.154076 1.088090 2.164190 3.416580 3.887411 10 C 3.789176 2.509039 1.481020 2.502776 3.787733 11 C 4.296990 3.792749 2.504238 1.500916 2.526176 12 H 3.406305 3.888616 3.422967 2.161582 1.089282 13 H 2.161066 3.410524 3.897791 3.408937 2.157784 14 H 4.857560 4.607522 3.443896 2.196177 2.692622 15 H 4.848164 4.238344 2.924659 2.184998 3.219752 16 H 4.040354 2.649264 2.163513 3.431575 4.592492 17 O 4.928224 4.186737 2.870707 2.392592 3.541202 18 O 6.231896 5.048781 3.812709 4.135993 5.523358 19 S 5.084560 3.970555 2.768067 3.119113 4.456655 6 7 8 9 10 6 C 0.000000 7 H 4.773542 0.000000 8 H 2.159992 5.201240 0.000000 9 H 3.407091 3.317944 2.475777 0.000000 10 C 4.289773 1.111211 4.662572 2.728219 0.000000 11 C 3.806532 3.084245 5.386214 4.666092 2.869605 12 H 2.156895 5.003039 4.305756 4.976651 4.662340 13 H 1.088508 5.836149 2.490000 4.304933 5.378097 14 H 4.079219 4.185826 5.927863 5.561932 3.954893 15 H 4.440975 2.777850 5.919681 5.021169 2.977320 16 H 4.835218 1.758318 4.724519 2.412925 1.106087 17 O 4.673194 3.211408 5.978079 4.873370 2.734365 18 O 6.433023 2.585901 7.178006 5.278315 2.595413 19 S 5.286258 2.433654 6.029084 4.296911 1.845116 11 12 13 14 15 11 C 0.000000 12 H 2.742915 0.000000 13 H 4.681847 2.481888 0.000000 14 H 1.108311 2.462162 4.769065 0.000000 15 H 1.107350 3.418379 5.317576 1.803221 0.000000 16 H 3.947193 5.551570 5.905052 5.012921 4.077177 17 O 1.441047 3.853114 5.601268 1.995829 2.090232 18 O 3.418344 6.060703 7.485797 4.258756 3.221741 19 S 2.701769 5.070221 6.329977 3.571831 2.971685 16 17 18 19 16 H 0.000000 17 O 3.652046 0.000000 18 O 3.078881 2.572237 0.000000 19 S 2.424835 1.680104 1.463460 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.980973 -0.948425 -0.187833 2 6 0 -1.706979 -1.496883 -0.022574 3 6 0 -0.601186 -0.662314 0.202697 4 6 0 -0.788187 0.734877 0.235338 5 6 0 -2.067160 1.277631 0.070924 6 6 0 -3.164470 0.436902 -0.134268 7 1 0 1.004099 -1.207659 1.510468 8 1 0 -3.833729 -1.604580 -0.357894 9 1 0 -1.575500 -2.576173 -0.064839 10 6 0 0.746736 -1.232380 0.429753 11 6 0 0.410941 1.617506 0.424571 12 1 0 -2.210319 2.357083 0.099606 13 1 0 -4.159270 0.861906 -0.255080 14 1 0 0.229752 2.679622 0.164890 15 1 0 0.828819 1.563966 1.448649 16 1 0 0.812243 -2.299304 0.145482 17 8 0 1.422676 1.237683 -0.528708 18 8 0 3.193824 -0.367595 0.421304 19 16 0 2.054973 -0.318566 -0.496482 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4181663 0.6906006 0.5686372 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 341.0786279877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Exo_Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000761 -0.000060 -0.000790 Ang= 0.13 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) = -0.787664739930E-01 A.U. after 16 cycles NFock= 15 Conv=0.32D-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 0.000248696 -0.000406306 0.000072308 2 6 -0.000432803 -0.000392032 -0.000435878 3 6 -0.001047462 0.000621964 -0.000685579 4 6 0.000458616 0.000337632 0.002259866 5 6 -0.000570851 -0.000270928 -0.000554664 6 6 0.000201704 0.000537539 0.000158047 7 1 -0.000388956 -0.000527991 0.000558622 8 1 -0.000102775 0.000093439 0.000030106 9 1 0.000058356 -0.000155969 0.000233422 10 6 0.000546313 -0.000119094 -0.001374122 11 6 0.004500067 -0.000236840 -0.003102471 12 1 0.000103900 0.000089244 -0.000026865 13 1 0.000011199 -0.000130796 -0.000085134 14 1 -0.000604946 -0.000069117 0.000092001 15 1 -0.000250465 -0.000414819 -0.000598613 16 1 0.000288911 0.000558339 0.000124039 17 8 -0.003730050 0.000588180 0.002378552 18 8 0.001221050 0.000366493 0.000290648 19 16 -0.000510504 -0.000468936 0.000665717 ------------------------------------------------------------------- Cartesian Forces: Max 0.004500067 RMS 0.001077396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004370430 RMS 0.000721687 Search for a local minimum. Step number 16 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -6.29D-05 DEPred=-1.46D-04 R= 4.31D-01 Trust test= 4.31D-01 RLast= 5.54D-02 DXMaxT set to 1.03D+00 ITU= 0 1 1 0 1 0 1 0 -1 1 1 1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01227 0.01470 0.01620 0.01763 0.01861 Eigenvalues --- 0.01912 0.02015 0.02070 0.02182 0.02324 Eigenvalues --- 0.03650 0.04507 0.05933 0.07564 0.10553 Eigenvalues --- 0.10722 0.14714 0.15366 0.15839 0.15997 Eigenvalues --- 0.16000 0.16058 0.16808 0.18373 0.22000 Eigenvalues --- 0.22462 0.22899 0.24169 0.24847 0.28364 Eigenvalues --- 0.32434 0.34771 0.34775 0.34875 0.34940 Eigenvalues --- 0.35103 0.35420 0.35677 0.36279 0.36437 Eigenvalues --- 0.38316 0.40303 0.42815 0.44434 0.46962 Eigenvalues --- 0.50507 0.51478 0.78503 1.04442 1.28407 Eigenvalues --- 14.60573 RFO step: Lambda=-9.74800487D-05 EMin= 1.22748463D-02 Quartic linear search produced a step of -0.36291. Iteration 1 RMS(Cart)= 0.00810109 RMS(Int)= 0.00005986 Iteration 2 RMS(Cart)= 0.00007402 RMS(Int)= 0.00000409 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63966 -0.00027 0.00074 -0.00095 -0.00021 2.63944 R2 2.64269 0.00025 -0.00085 0.00132 0.00048 2.64317 R3 2.05854 0.00001 0.00000 -0.00005 -0.00005 2.05850 R4 2.65238 0.00049 -0.00006 -0.00037 -0.00043 2.65194 R5 2.05619 0.00018 -0.00010 0.00044 0.00033 2.05653 R6 2.66457 -0.00020 0.00138 -0.00148 -0.00010 2.66447 R7 2.79872 0.00025 0.00067 0.00244 0.00311 2.80183 R8 2.64385 0.00044 0.00009 -0.00056 -0.00047 2.64338 R9 2.83632 0.00028 0.00173 0.00052 0.00225 2.83857 R10 2.64090 -0.00017 0.00074 -0.00081 -0.00007 2.64083 R11 2.05844 0.00007 -0.00001 0.00014 0.00014 2.05858 R12 2.05698 -0.00003 0.00007 -0.00020 -0.00012 2.05686 R13 2.09989 0.00044 0.00029 0.00039 0.00068 2.10056 R14 2.09020 -0.00053 0.00014 -0.00019 -0.00005 2.09015 R15 2.09440 0.00002 -0.00044 0.00242 0.00198 2.09638 R16 2.09259 -0.00066 -0.00010 0.00073 0.00063 2.09322 R17 2.72318 -0.00437 -0.00746 -0.00521 -0.01267 2.71051 R18 3.17494 0.00052 -0.00009 0.00437 0.00428 3.17921 R19 2.76554 0.00110 0.00000 0.00091 0.00092 2.76646 A1 2.09913 -0.00010 0.00001 0.00004 0.00006 2.09919 A2 2.08971 0.00019 -0.00040 0.00084 0.00045 2.09016 A3 2.09434 -0.00008 0.00038 -0.00089 -0.00050 2.09384 A4 2.09910 -0.00023 0.00030 -0.00096 -0.00067 2.09843 A5 2.08872 0.00020 -0.00074 0.00163 0.00089 2.08961 A6 2.09535 0.00003 0.00044 -0.00068 -0.00025 2.09511 A7 2.08107 0.00056 -0.00029 0.00105 0.00077 2.08184 A8 2.10921 -0.00011 -0.00110 0.00105 -0.00005 2.10916 A9 2.09274 -0.00045 0.00131 -0.00209 -0.00078 2.09196 A10 2.09778 -0.00059 -0.00033 0.00033 -0.00001 2.09777 A11 2.07107 0.00105 0.00132 -0.00166 -0.00035 2.07073 A12 2.11418 -0.00047 -0.00106 0.00128 0.00022 2.11440 A13 2.09632 0.00019 0.00026 -0.00071 -0.00044 2.09588 A14 2.09612 -0.00021 0.00069 -0.00137 -0.00069 2.09543 A15 2.09074 0.00002 -0.00095 0.00207 0.00112 2.09187 A16 2.09271 0.00017 0.00002 0.00030 0.00032 2.09303 A17 2.09722 -0.00022 0.00043 -0.00119 -0.00076 2.09647 A18 2.09325 0.00004 -0.00046 0.00090 0.00043 2.09368 A19 1.92979 -0.00058 0.00125 -0.00618 -0.00494 1.92485 A20 1.96686 0.00059 0.00074 -0.00157 -0.00084 1.96601 A21 1.83143 -0.00029 -0.00081 -0.00175 -0.00258 1.82886 A22 1.98602 -0.00134 -0.00236 0.00021 -0.00215 1.98387 A23 1.97105 0.00044 -0.00290 -0.00137 -0.00426 1.96680 A24 1.89918 0.00041 0.00251 -0.00280 -0.00029 1.89889 A25 1.90150 0.00029 -0.00073 -0.00089 -0.00162 1.89988 A26 1.78480 0.00104 0.00208 -0.00062 0.00146 1.78626 A27 1.91143 -0.00080 0.00207 0.00588 0.00794 1.91937 A28 2.08941 -0.00017 -0.00015 -0.00016 -0.00032 2.08910 A29 1.91339 -0.00042 0.00064 -0.00471 -0.00407 1.90932 D1 0.00343 0.00015 0.00010 0.00128 0.00138 0.00481 D2 3.14029 0.00009 -0.00023 -0.00231 -0.00254 3.13775 D3 -3.13696 0.00005 0.00005 0.00173 0.00178 -3.13518 D4 -0.00009 -0.00001 -0.00028 -0.00186 -0.00214 -0.00224 D5 0.01215 -0.00010 0.00078 -0.00232 -0.00154 0.01061 D6 -3.13276 -0.00018 -0.00030 -0.00191 -0.00220 -3.13497 D7 -3.13066 0.00001 0.00084 -0.00277 -0.00194 -3.13259 D8 0.00762 -0.00007 -0.00024 -0.00236 -0.00260 0.00502 D9 -0.02029 0.00003 -0.00083 0.00086 0.00003 -0.02025 D10 3.10159 0.00030 -0.00438 0.00124 -0.00314 3.09845 D11 3.12605 0.00009 -0.00049 0.00445 0.00397 3.13002 D12 -0.03526 0.00036 -0.00404 0.00484 0.00079 -0.03447 D13 0.02183 -0.00028 0.00067 -0.00196 -0.00129 0.02053 D14 -3.10118 0.00038 0.00416 0.00164 0.00579 -3.09538 D15 -3.10024 -0.00055 0.00423 -0.00238 0.00184 -3.09839 D16 0.05994 0.00011 0.00772 0.00122 0.00893 0.06887 D17 -1.78599 0.00044 0.00344 0.01342 0.01686 -1.76912 D18 0.25746 0.00007 0.00372 0.00614 0.00986 0.26733 D19 1.33576 0.00073 -0.00016 0.01385 0.01369 1.34945 D20 -2.90398 0.00035 0.00012 0.00656 0.00669 -2.89729 D21 -0.00649 0.00035 0.00020 0.00095 0.00115 -0.00534 D22 3.13816 0.00030 -0.00014 0.00420 0.00405 -3.14097 D23 3.11604 -0.00032 -0.00334 -0.00277 -0.00612 3.10992 D24 -0.02249 -0.00036 -0.00368 0.00047 -0.00322 -0.02571 D25 2.86492 -0.00057 -0.00236 -0.00113 -0.00348 2.86145 D26 -1.23871 -0.00090 -0.00763 -0.00332 -0.01095 -1.24966 D27 0.88762 -0.00134 -0.00515 0.00127 -0.00388 0.88374 D28 -0.25790 0.00010 0.00116 0.00252 0.00368 -0.25421 D29 1.92166 -0.00023 -0.00411 0.00033 -0.00379 1.91786 D30 -2.23520 -0.00067 -0.00164 0.00491 0.00328 -2.23193 D31 -0.01057 -0.00015 -0.00093 0.00120 0.00027 -0.01030 D32 3.13433 -0.00007 0.00014 0.00079 0.00093 3.13527 D33 3.12797 -0.00011 -0.00059 -0.00203 -0.00263 3.12534 D34 -0.01031 -0.00003 0.00049 -0.00245 -0.00196 -0.01228 D35 -1.06058 -0.00176 -0.00076 -0.01375 -0.01451 -1.07509 D36 3.11643 -0.00095 -0.00029 -0.01239 -0.01267 3.10375 D37 1.10160 -0.00147 -0.00136 -0.01347 -0.01484 1.08677 D38 -1.53878 -0.00181 -0.00018 0.00520 0.00501 -1.53376 Item Value Threshold Converged? Maximum Force 0.004370 0.000450 NO RMS Force 0.000722 0.000300 NO Maximum Displacement 0.046167 0.001800 NO RMS Displacement 0.008118 0.001200 NO Predicted change in Energy=-7.766832D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.885413 -1.101869 -0.273828 2 6 0 -1.607166 -1.558151 0.055953 3 6 0 -0.575232 -0.643026 0.314878 4 6 0 -0.837473 0.738683 0.214175 5 6 0 -2.119920 1.189089 -0.116214 6 6 0 -3.145458 0.270098 -0.354198 7 1 0 0.905935 -0.998970 1.816920 8 1 0 -3.682209 -1.818968 -0.467432 9 1 0 -1.415653 -2.627548 0.119503 10 6 0 0.772271 -1.111120 0.719130 11 6 0 0.291998 1.703949 0.435267 12 1 0 -2.319955 2.257091 -0.193996 13 1 0 -4.144027 0.622933 -0.605349 14 1 0 0.079751 2.729262 0.068719 15 1 0 0.604034 1.760638 1.496580 16 1 0 0.924557 -2.189293 0.524919 17 8 0 1.403198 1.310112 -0.381718 18 8 0 3.166657 -0.074539 0.876161 19 16 0 2.122222 -0.191996 -0.142904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396733 0.000000 3 C 2.427766 1.403348 0.000000 4 C 2.796398 2.427532 1.409975 0.000000 5 C 2.420602 2.799980 2.434860 1.398819 0.000000 6 C 1.398706 2.424265 2.808472 2.422688 1.397465 7 H 4.330836 3.119194 2.139319 2.937295 4.204808 8 H 1.089310 2.155866 3.412939 3.885704 3.407713 9 H 2.154669 1.088267 2.163979 3.416835 3.888222 10 C 3.790080 2.510252 1.482666 2.503603 3.788606 11 C 4.297834 3.793679 2.504969 1.502107 2.527165 12 H 3.407159 3.889295 3.422526 2.161000 1.089354 13 H 2.160777 3.410295 3.896891 3.408565 2.157960 14 H 4.856655 4.607359 3.444113 2.196556 2.691632 15 H 4.848148 4.240186 2.926549 2.183323 3.216784 16 H 4.041826 2.651017 2.164354 3.431378 4.592751 17 O 4.921533 4.181003 2.866039 2.387934 3.535181 18 O 6.245434 5.065890 3.826219 4.139156 5.525348 19 S 5.091309 3.976715 2.772950 3.123053 4.461376 6 7 8 9 10 6 C 0.000000 7 H 4.768446 0.000000 8 H 2.159890 5.190542 0.000000 9 H 3.407781 3.305036 2.477008 0.000000 10 C 4.290501 1.111569 4.663837 2.728757 0.000000 11 C 3.807268 3.097039 5.387034 4.666652 2.869818 12 H 2.157605 5.005205 4.306363 4.977523 4.662672 13 H 1.088443 5.830958 2.489012 4.305236 5.378770 14 H 4.077783 4.199821 5.926735 5.561854 3.956154 15 H 4.439119 2.794494 5.919697 5.023112 2.979887 16 H 4.835956 1.756839 4.726965 2.415163 1.106058 17 O 4.666118 3.226940 5.971588 4.868502 2.733551 18 O 6.440137 2.617339 7.194112 5.299807 2.613856 19 S 5.292129 2.443659 6.036868 4.303177 1.846689 11 12 13 14 15 11 C 0.000000 12 H 2.743034 0.000000 13 H 4.682926 2.483329 0.000000 14 H 1.109357 2.459786 4.767733 0.000000 15 H 1.107685 3.413828 5.315690 1.803300 0.000000 16 H 3.945314 5.551038 5.905647 5.011387 4.080296 17 O 1.434342 3.846281 5.594098 1.992082 2.090368 18 O 3.408969 6.056785 7.491825 4.247618 3.212450 19 S 2.697890 5.072827 6.335917 3.570745 2.967420 16 17 18 19 16 H 0.000000 17 O 3.646495 0.000000 18 O 3.102027 2.570857 0.000000 19 S 2.422723 1.682366 1.463945 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.985087 -0.943769 -0.186864 2 6 0 -1.712234 -1.495733 -0.025485 3 6 0 -0.604715 -0.663853 0.199817 4 6 0 -0.788097 0.733663 0.236574 5 6 0 -2.065551 1.280064 0.074548 6 6 0 -3.164943 0.442198 -0.130943 7 1 0 0.988881 -1.227321 1.511167 8 1 0 -3.840296 -1.597077 -0.355396 9 1 0 -1.583063 -2.575508 -0.067046 10 6 0 0.743364 -1.237721 0.427101 11 6 0 0.415820 1.613331 0.418487 12 1 0 -2.204644 2.360133 0.102746 13 1 0 -4.158902 0.869245 -0.250880 14 1 0 0.234110 2.676290 0.158157 15 1 0 0.831530 1.561929 1.443918 16 1 0 0.808198 -2.302042 0.133194 17 8 0 1.416249 1.230673 -0.535479 18 8 0 3.202122 -0.350739 0.423219 19 16 0 2.059118 -0.323387 -0.491073 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4240058 0.6892180 0.5678282 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 341.0262106750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Exo_Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000413 -0.000033 0.000306 Ang= 0.06 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) = -0.788470926901E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-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 0.000082321 -0.000163971 0.000009311 2 6 -0.000347200 -0.000505361 -0.000046613 3 6 0.000140663 0.000755410 -0.000403387 4 6 0.000673652 0.000243246 0.001792042 5 6 -0.000562560 -0.000219844 -0.000685248 6 6 0.000136008 0.000292704 0.000173123 7 1 0.000098521 -0.000116940 0.000015719 8 1 -0.000064434 0.000067524 -0.000017416 9 1 0.000010898 -0.000064054 0.000055602 10 6 0.000896827 0.000060182 -0.000921063 11 6 0.001145458 0.000774282 -0.001304845 12 1 -0.000021906 0.000024237 0.000064680 13 1 -0.000011408 -0.000072374 -0.000051099 14 1 -0.000621036 -0.000235443 0.000249902 15 1 0.000065877 -0.000372195 -0.000699553 16 1 0.000193562 0.000497774 0.000016670 17 8 -0.000522318 -0.000470735 0.000831866 18 8 -0.000459515 -0.000316134 0.000203609 19 16 -0.000833409 -0.000178309 0.000716699 ------------------------------------------------------------------- Cartesian Forces: Max 0.001792042 RMS 0.000519479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005579343 RMS 0.001119268 Search for a local minimum. Step number 17 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -8.06D-05 DEPred=-7.77D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.49D-02 DXNew= 1.7351D+00 1.3472D-01 Trust test= 1.04D+00 RLast= 4.49D-02 DXMaxT set to 1.03D+00 ITU= 1 0 1 1 0 1 0 1 0 -1 1 1 1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01249 0.01414 0.01554 0.01790 0.01866 Eigenvalues --- 0.01917 0.02016 0.02073 0.02178 0.02324 Eigenvalues --- 0.03432 0.05285 0.05928 0.07527 0.10443 Eigenvalues --- 0.11354 0.14635 0.15305 0.15980 0.16000 Eigenvalues --- 0.16009 0.16158 0.17547 0.18957 0.22000 Eigenvalues --- 0.22535 0.23654 0.24397 0.27249 0.28340 Eigenvalues --- 0.32811 0.34769 0.34774 0.34822 0.34935 Eigenvalues --- 0.35101 0.35375 0.35575 0.36186 0.36488 Eigenvalues --- 0.38087 0.40748 0.42563 0.44496 0.46241 Eigenvalues --- 0.50509 0.51387 0.79012 1.04394 1.30288 Eigenvalues --- 13.24918 RFO step: Lambda=-3.80346281D-05 EMin= 1.24900991D-02 Quartic linear search produced a step of 0.02886. Iteration 1 RMS(Cart)= 0.00423637 RMS(Int)= 0.00001321 Iteration 2 RMS(Cart)= 0.00001472 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63944 0.00018 -0.00001 -0.00059 -0.00060 2.63885 R2 2.64317 0.00044 0.00001 0.00061 0.00062 2.64379 R3 2.05850 0.00001 0.00000 -0.00002 -0.00002 2.05848 R4 2.65194 0.00045 -0.00001 0.00146 0.00145 2.65339 R5 2.05653 0.00007 0.00001 0.00030 0.00031 2.05683 R6 2.66447 -0.00087 0.00000 0.00008 0.00008 2.66455 R7 2.80183 0.00070 0.00009 -0.00011 -0.00002 2.80181 R8 2.64338 0.00032 -0.00001 0.00127 0.00126 2.64464 R9 2.83857 -0.00143 0.00006 -0.00069 -0.00063 2.83794 R10 2.64083 -0.00004 0.00000 -0.00066 -0.00067 2.64016 R11 2.05858 0.00002 0.00000 0.00006 0.00006 2.05864 R12 2.05686 0.00000 0.00000 -0.00009 -0.00009 2.05677 R13 2.10056 0.00002 0.00002 0.00001 0.00003 2.10059 R14 2.09015 -0.00046 0.00000 -0.00095 -0.00096 2.08919 R15 2.09638 -0.00018 0.00006 0.00040 0.00046 2.09684 R16 2.09322 -0.00067 0.00002 -0.00155 -0.00153 2.09169 R17 2.71051 -0.00214 -0.00037 -0.00046 -0.00083 2.70968 R18 3.17921 0.00002 0.00012 0.00303 0.00316 3.18237 R19 2.76646 -0.00021 0.00003 0.00049 0.00051 2.76697 A1 2.09919 0.00012 0.00000 -0.00005 -0.00005 2.09914 A2 2.09016 0.00004 0.00001 0.00082 0.00083 2.09099 A3 2.09384 -0.00016 -0.00001 -0.00077 -0.00078 2.09305 A4 2.09843 -0.00045 -0.00002 -0.00053 -0.00055 2.09788 A5 2.08961 0.00024 0.00003 0.00061 0.00063 2.09024 A6 2.09511 0.00021 -0.00001 -0.00009 -0.00010 2.09501 A7 2.08184 0.00020 0.00002 0.00092 0.00094 2.08278 A8 2.10916 0.00111 0.00000 -0.00135 -0.00136 2.10780 A9 2.09196 -0.00130 -0.00002 0.00041 0.00039 2.09235 A10 2.09777 0.00049 0.00000 -0.00109 -0.00110 2.09667 A11 2.07073 -0.00321 -0.00001 0.00091 0.00089 2.07162 A12 2.11440 0.00270 0.00001 0.00005 0.00004 2.11444 A13 2.09588 -0.00049 -0.00001 0.00030 0.00028 2.09616 A14 2.09543 0.00024 -0.00002 -0.00072 -0.00074 2.09469 A15 2.09187 0.00024 0.00003 0.00043 0.00046 2.09233 A16 2.09303 0.00013 0.00001 0.00049 0.00050 2.09354 A17 2.09647 -0.00014 -0.00002 -0.00102 -0.00104 2.09542 A18 2.09368 0.00001 0.00001 0.00052 0.00054 2.09422 A19 1.92485 0.00021 -0.00014 -0.00025 -0.00039 1.92446 A20 1.96601 0.00038 -0.00002 0.00075 0.00072 1.96674 A21 1.82886 -0.00014 -0.00007 0.00012 0.00005 1.82891 A22 1.98387 0.00095 -0.00006 -0.00158 -0.00165 1.98223 A23 1.96680 0.00022 -0.00012 -0.00179 -0.00192 1.96488 A24 1.89889 -0.00370 -0.00001 0.00125 0.00124 1.90013 A25 1.89988 -0.00005 -0.00005 0.00077 0.00072 1.90060 A26 1.78626 0.00291 0.00004 0.00474 0.00479 1.79104 A27 1.91937 -0.00016 0.00023 -0.00291 -0.00268 1.91669 A28 2.08910 -0.00558 -0.00001 -0.00338 -0.00339 2.08571 A29 1.90932 0.00054 -0.00012 -0.00080 -0.00092 1.90840 D1 0.00481 0.00014 0.00004 0.00083 0.00087 0.00568 D2 3.13775 0.00029 -0.00007 -0.00124 -0.00132 3.13643 D3 -3.13518 -0.00004 0.00005 0.00076 0.00081 -3.13437 D4 -0.00224 0.00011 -0.00006 -0.00132 -0.00138 -0.00362 D5 0.01061 -0.00013 -0.00004 -0.00069 -0.00074 0.00987 D6 -3.13497 -0.00017 -0.00006 -0.00197 -0.00203 -3.13700 D7 -3.13259 0.00005 -0.00006 -0.00062 -0.00068 -3.13327 D8 0.00502 0.00001 -0.00008 -0.00190 -0.00197 0.00305 D9 -0.02025 0.00016 0.00000 0.00107 0.00107 -0.01919 D10 3.09845 0.00063 -0.00009 0.00009 0.00000 3.09845 D11 3.13002 0.00001 0.00011 0.00314 0.00326 3.13328 D12 -0.03447 0.00048 0.00002 0.00217 0.00219 -0.03227 D13 0.02053 -0.00047 -0.00004 -0.00314 -0.00317 0.01736 D14 -3.09538 -0.00001 0.00017 0.00304 0.00320 -3.09218 D15 -3.09839 -0.00097 0.00005 -0.00215 -0.00210 -3.10049 D16 0.06887 -0.00051 0.00026 0.00402 0.00428 0.07315 D17 -1.76912 -0.00023 0.00049 0.00617 0.00665 -1.76247 D18 0.26733 -0.00003 0.00028 0.00662 0.00691 0.27423 D19 1.34945 0.00026 0.00040 0.00519 0.00559 1.35503 D20 -2.89729 0.00045 0.00019 0.00565 0.00585 -2.89145 D21 -0.00534 0.00050 0.00003 0.00330 0.00334 -0.00200 D22 -3.14097 0.00027 0.00012 0.00247 0.00258 -3.13838 D23 3.10992 -0.00006 -0.00018 -0.00301 -0.00319 3.10674 D24 -0.02571 -0.00029 -0.00009 -0.00385 -0.00394 -0.02964 D25 2.86145 -0.00088 -0.00010 0.00311 0.00301 2.86446 D26 -1.24966 0.00000 -0.00032 0.00141 0.00109 -1.24857 D27 0.88374 -0.00267 -0.00011 -0.00260 -0.00272 0.88102 D28 -0.25421 -0.00038 0.00011 0.00936 0.00947 -0.24474 D29 1.91786 0.00050 -0.00011 0.00766 0.00755 1.92542 D30 -2.23193 -0.00217 0.00009 0.00365 0.00374 -2.22818 D31 -0.01030 -0.00019 0.00001 -0.00138 -0.00137 -0.01167 D32 3.13527 -0.00015 0.00003 -0.00010 -0.00007 3.13520 D33 3.12534 0.00003 -0.00008 -0.00055 -0.00062 3.12472 D34 -0.01228 0.00007 -0.00006 0.00073 0.00068 -0.01160 D35 -1.07509 0.00184 -0.00042 -0.00255 -0.00296 -1.07806 D36 3.10375 0.00090 -0.00037 -0.00379 -0.00416 3.09960 D37 1.08677 -0.00045 -0.00043 -0.00586 -0.00628 1.08049 D38 -1.53376 0.00135 0.00014 0.00867 0.00882 -1.52494 Item Value Threshold Converged? Maximum Force 0.005579 0.000450 NO RMS Force 0.001119 0.000300 NO Maximum Displacement 0.018616 0.001800 NO RMS Displacement 0.004237 0.001200 NO Predicted change in Energy=-1.910859D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.885412 -1.101876 -0.272369 2 6 0 -1.607347 -1.558476 0.056341 3 6 0 -0.574915 -0.642599 0.314786 4 6 0 -0.836686 0.739382 0.216011 5 6 0 -2.119557 1.189402 -0.116071 6 6 0 -3.144885 0.270505 -0.353248 7 1 0 0.903932 -1.007027 1.816676 8 1 0 -3.683289 -1.818018 -0.465006 9 1 0 -1.415896 -2.627940 0.121675 10 6 0 0.772353 -1.112276 0.717937 11 6 0 0.293337 1.704582 0.432265 12 1 0 -2.319008 2.257476 -0.194815 13 1 0 -4.143373 0.622608 -0.605539 14 1 0 0.076373 2.730391 0.069154 15 1 0 0.609200 1.758665 1.491733 16 1 0 0.926527 -2.188440 0.517067 17 8 0 1.402780 1.310638 -0.386284 18 8 0 3.160831 -0.069173 0.886012 19 16 0 2.123152 -0.191449 -0.139757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396418 0.000000 3 C 2.427773 1.404115 0.000000 4 C 2.797504 2.428902 1.410018 0.000000 5 C 2.420933 2.800521 2.434704 1.399484 0.000000 6 C 1.399034 2.424244 2.807984 2.423156 1.397112 7 H 4.328075 3.115990 2.139035 2.939697 4.207290 8 H 1.089300 2.156084 3.413454 3.886802 3.407578 9 H 2.154906 1.088428 2.164745 3.418076 3.888928 10 C 3.789467 2.509936 1.482653 2.503911 3.788989 11 C 4.298507 3.794926 2.505379 1.501775 2.527477 12 H 3.407650 3.889863 3.422278 2.161173 1.089387 13 H 2.160397 3.409786 3.896362 3.409217 2.157930 14 H 4.855418 4.607544 3.444064 2.195304 2.689064 15 H 4.848409 4.239912 2.924620 2.181053 3.217951 16 H 4.041622 2.651347 2.164456 3.430990 4.592309 17 O 4.921564 4.181937 2.866690 2.388367 3.534766 18 O 6.242226 5.063783 3.822423 4.133135 5.520026 19 S 5.092365 3.977919 2.773034 3.123085 4.461826 6 7 8 9 10 6 C 0.000000 7 H 4.767974 0.000000 8 H 2.159698 5.187135 0.000000 9 H 3.408217 3.298786 2.478153 0.000000 10 C 4.290021 1.111583 4.663708 2.727856 0.000000 11 C 3.807227 3.105196 5.387704 4.667836 2.871542 12 H 2.157598 5.009033 4.306265 4.978260 4.663138 13 H 1.088396 5.830790 2.487586 4.305118 5.378269 14 H 4.075043 4.207966 5.925235 5.562494 3.958712 15 H 4.439790 2.800269 5.920046 5.021990 2.977865 16 H 4.835313 1.756482 4.727799 2.415873 1.105553 17 O 4.665214 3.236271 5.971832 4.869841 2.736285 18 O 6.435310 2.615205 7.192057 5.298861 2.611731 19 S 5.292561 2.445260 6.038731 4.304613 1.846137 11 12 13 14 15 11 C 0.000000 12 H 2.742857 0.000000 13 H 4.683172 2.483907 0.000000 14 H 1.109598 2.455846 4.764894 0.000000 15 H 1.106873 3.415795 5.317530 1.803298 0.000000 16 H 3.945090 5.550355 5.904754 5.011814 4.078027 17 O 1.433903 3.845109 5.592966 1.995614 2.087449 18 O 3.402149 6.050630 7.486968 4.244844 3.196672 19 S 2.696362 5.072776 6.336322 3.573528 2.959182 16 17 18 19 16 H 0.000000 17 O 3.645052 0.000000 18 O 3.101536 2.571646 0.000000 19 S 2.418946 1.684037 1.464218 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.985545 -0.942623 -0.185784 2 6 0 -1.713192 -1.495674 -0.026925 3 6 0 -0.604597 -0.663897 0.198248 4 6 0 -0.786542 0.733748 0.238704 5 6 0 -2.064412 1.280811 0.076458 6 6 0 -3.164083 0.443793 -0.128594 7 1 0 0.986642 -1.238108 1.507335 8 1 0 -3.842124 -1.594343 -0.353442 9 1 0 -1.584516 -2.575685 -0.068109 10 6 0 0.742874 -1.240224 0.422813 11 6 0 0.418030 1.612877 0.416094 12 1 0 -2.202421 2.361043 0.105050 13 1 0 -4.157964 0.870882 -0.248600 14 1 0 0.232409 2.676705 0.161098 15 1 0 0.837797 1.557362 1.438777 16 1 0 0.808320 -2.301749 0.120938 17 8 0 1.415768 1.230975 -0.540330 18 8 0 3.197716 -0.348693 0.430586 19 16 0 2.059925 -0.324203 -0.490698 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4221346 0.6895529 0.5680438 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 341.0362303057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Exo_Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000176 0.000015 0.000161 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) = -0.788741435254E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-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 0.000078230 -0.000058379 -0.000002031 2 6 -0.000058488 -0.000116100 0.000230846 3 6 -0.000241449 0.000621171 -0.000301442 4 6 0.000178557 -0.000377275 0.000904409 5 6 -0.000193319 -0.000247196 -0.000389464 6 6 0.000120593 0.000163828 0.000077235 7 1 0.000207778 0.000003576 -0.000023890 8 1 -0.000024477 0.000020969 -0.000026366 9 1 0.000019560 0.000062665 -0.000044210 10 6 0.000806905 0.000208965 -0.001108235 11 6 0.000859834 0.000859139 -0.000973473 12 1 -0.000050330 -0.000000207 0.000066847 13 1 -0.000040767 0.000000230 -0.000015532 14 1 -0.000233629 -0.000437510 0.000125547 15 1 0.000103850 -0.000070798 -0.000120731 16 1 0.000042566 0.000110523 0.000067192 17 8 -0.000383607 -0.000941094 0.000639251 18 8 -0.000427376 -0.000255367 -0.000001480 19 16 -0.000764432 0.000452860 0.000895526 ------------------------------------------------------------------- Cartesian Forces: Max 0.001108235 RMS 0.000416849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004728046 RMS 0.000914587 Search for a local minimum. Step number 18 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 DE= -2.71D-05 DEPred=-1.91D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 2.61D-02 DXNew= 1.7351D+00 7.8213D-02 Trust test= 1.42D+00 RLast= 2.61D-02 DXMaxT set to 1.03D+00 ITU= 1 1 0 1 1 0 1 0 1 0 -1 1 1 1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01070 0.01303 0.01522 0.01792 0.01859 Eigenvalues --- 0.01918 0.02017 0.02071 0.02168 0.02322 Eigenvalues --- 0.03407 0.05510 0.05988 0.07423 0.10246 Eigenvalues --- 0.10800 0.13912 0.15314 0.15959 0.15994 Eigenvalues --- 0.16000 0.16095 0.17913 0.18907 0.22004 Eigenvalues --- 0.22541 0.23516 0.24377 0.26889 0.28590 Eigenvalues --- 0.32669 0.34770 0.34775 0.34897 0.34986 Eigenvalues --- 0.35109 0.35459 0.35839 0.36441 0.37389 Eigenvalues --- 0.37756 0.39497 0.42939 0.44803 0.47630 Eigenvalues --- 0.50529 0.51608 0.78269 1.04811 1.38072 Eigenvalues --- 10.67477 RFO step: Lambda=-2.12643940D-05 EMin= 1.06977459D-02 Quartic linear search produced a step of 0.71956. Iteration 1 RMS(Cart)= 0.00729099 RMS(Int)= 0.00003558 Iteration 2 RMS(Cart)= 0.00003830 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63885 0.00010 -0.00043 -0.00092 -0.00135 2.63750 R2 2.64379 0.00023 0.00045 0.00065 0.00109 2.64489 R3 2.05848 0.00001 -0.00001 0.00001 -0.00001 2.05847 R4 2.65339 -0.00005 0.00104 -0.00004 0.00100 2.65439 R5 2.05683 -0.00006 0.00022 -0.00017 0.00005 2.05688 R6 2.66455 -0.00100 0.00006 -0.00204 -0.00198 2.66256 R7 2.80181 0.00057 -0.00002 0.00036 0.00034 2.80215 R8 2.64464 0.00003 0.00090 0.00060 0.00150 2.64615 R9 2.83794 -0.00081 -0.00045 -0.00004 -0.00049 2.83745 R10 2.64016 -0.00010 -0.00048 -0.00124 -0.00172 2.63844 R11 2.05864 0.00000 0.00005 0.00005 0.00010 2.05874 R12 2.05677 0.00004 -0.00006 0.00009 0.00003 2.05680 R13 2.10059 0.00000 0.00002 0.00051 0.00053 2.10112 R14 2.08919 -0.00011 -0.00069 0.00007 -0.00061 2.08858 R15 2.09684 -0.00040 0.00033 -0.00061 -0.00028 2.09655 R16 2.09169 -0.00009 -0.00110 0.00041 -0.00069 2.09100 R17 2.70968 -0.00189 -0.00060 -0.00142 -0.00201 2.70767 R18 3.18237 -0.00056 0.00227 0.00134 0.00361 3.18598 R19 2.76697 -0.00033 0.00037 0.00023 0.00060 2.76757 A1 2.09914 0.00004 -0.00003 -0.00018 -0.00022 2.09892 A2 2.09099 0.00002 0.00060 0.00078 0.00138 2.09237 A3 2.09305 -0.00006 -0.00056 -0.00060 -0.00116 2.09189 A4 2.09788 -0.00024 -0.00040 0.00013 -0.00027 2.09761 A5 2.09024 0.00014 0.00045 0.00070 0.00116 2.09140 A6 2.09501 0.00010 -0.00007 -0.00080 -0.00087 2.09414 A7 2.08278 0.00011 0.00068 0.00031 0.00099 2.08377 A8 2.10780 0.00080 -0.00098 -0.00093 -0.00191 2.10590 A9 2.09235 -0.00090 0.00028 0.00060 0.00088 2.09323 A10 2.09667 0.00045 -0.00079 -0.00021 -0.00101 2.09566 A11 2.07162 -0.00241 0.00064 0.00060 0.00124 2.07285 A12 2.11444 0.00195 0.00003 -0.00045 -0.00043 2.11401 A13 2.09616 -0.00034 0.00020 0.00034 0.00054 2.09670 A14 2.09469 0.00020 -0.00053 -0.00075 -0.00128 2.09340 A15 2.09233 0.00014 0.00033 0.00041 0.00075 2.09307 A16 2.09354 -0.00002 0.00036 -0.00033 0.00003 2.09357 A17 2.09542 0.00000 -0.00075 -0.00042 -0.00117 2.09425 A18 2.09422 0.00003 0.00039 0.00075 0.00114 2.09535 A19 1.92446 0.00035 -0.00028 -0.00112 -0.00141 1.92305 A20 1.96674 0.00009 0.00052 -0.00194 -0.00142 1.96532 A21 1.82891 -0.00011 0.00004 -0.00139 -0.00136 1.82755 A22 1.98223 0.00074 -0.00119 -0.00092 -0.00211 1.98011 A23 1.96488 0.00038 -0.00138 0.00058 -0.00081 1.96407 A24 1.90013 -0.00297 0.00089 -0.00106 -0.00017 1.89996 A25 1.90060 -0.00011 0.00052 0.00008 0.00059 1.90119 A26 1.79104 0.00229 0.00344 0.00075 0.00419 1.79523 A27 1.91669 -0.00022 -0.00193 0.00063 -0.00130 1.91539 A28 2.08571 -0.00473 -0.00244 -0.00079 -0.00323 2.08248 A29 1.90840 0.00045 -0.00066 -0.00034 -0.00100 1.90739 D1 0.00568 0.00011 0.00063 -0.00132 -0.00069 0.00499 D2 3.13643 0.00035 -0.00095 0.00167 0.00073 3.13716 D3 -3.13437 -0.00008 0.00058 -0.00168 -0.00109 -3.13546 D4 -0.00362 0.00016 -0.00099 0.00131 0.00032 -0.00330 D5 0.00987 -0.00014 -0.00053 -0.00031 -0.00084 0.00903 D6 -3.13700 -0.00013 -0.00146 -0.00002 -0.00148 -3.13848 D7 -3.13327 0.00005 -0.00049 0.00005 -0.00043 -3.13370 D8 0.00305 0.00006 -0.00142 0.00034 -0.00107 0.00197 D9 -0.01919 0.00021 0.00077 0.00372 0.00449 -0.01470 D10 3.09845 0.00072 0.00000 0.00247 0.00248 3.10093 D11 3.13328 -0.00004 0.00234 0.00071 0.00306 3.13634 D12 -0.03227 0.00047 0.00158 -0.00053 0.00105 -0.03122 D13 0.01736 -0.00049 -0.00228 -0.00455 -0.00683 0.01054 D14 -3.09218 -0.00020 0.00231 -0.00265 -0.00034 -3.09252 D15 -3.10049 -0.00102 -0.00151 -0.00329 -0.00479 -3.10528 D16 0.07315 -0.00073 0.00308 -0.00139 0.00169 0.07485 D17 -1.76247 -0.00039 0.00479 0.00678 0.01157 -1.75090 D18 0.27423 -0.00024 0.00497 0.00311 0.00808 0.28231 D19 1.35503 0.00014 0.00402 0.00553 0.00955 1.36458 D20 -2.89145 0.00029 0.00421 0.00185 0.00606 -2.88539 D21 -0.00200 0.00047 0.00240 0.00297 0.00537 0.00336 D22 -3.13838 0.00022 0.00186 0.00073 0.00259 -3.13580 D23 3.10674 0.00008 -0.00229 0.00104 -0.00124 3.10549 D24 -0.02964 -0.00016 -0.00283 -0.00119 -0.00402 -0.03366 D25 2.86446 -0.00095 0.00217 -0.00080 0.00136 2.86582 D26 -1.24857 -0.00020 0.00079 -0.00097 -0.00018 -1.24875 D27 0.88102 -0.00231 -0.00195 -0.00053 -0.00249 0.87853 D28 -0.24474 -0.00062 0.00681 0.00111 0.00792 -0.23682 D29 1.92542 0.00013 0.00543 0.00094 0.00638 1.93180 D30 -2.22818 -0.00199 0.00269 0.00138 0.00408 -2.22410 D31 -0.01167 -0.00015 -0.00099 -0.00052 -0.00151 -0.01318 D32 3.13520 -0.00016 -0.00005 -0.00081 -0.00086 3.13433 D33 3.12472 0.00010 -0.00045 0.00171 0.00126 3.12598 D34 -0.01160 0.00009 0.00049 0.00142 0.00191 -0.00969 D35 -1.07806 0.00113 -0.00213 -0.00645 -0.00858 -1.08663 D36 3.09960 0.00044 -0.00299 -0.00529 -0.00828 3.09131 D37 1.08049 -0.00050 -0.00452 -0.00602 -0.01054 1.06995 D38 -1.52494 0.00089 0.00634 0.01157 0.01791 -1.50703 Item Value Threshold Converged? Maximum Force 0.004728 0.000450 NO RMS Force 0.000915 0.000300 NO Maximum Displacement 0.036437 0.001800 NO RMS Displacement 0.007290 0.001200 NO Predicted change in Energy=-1.631226D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.885833 -1.101659 -0.268732 2 6 0 -1.608254 -1.558310 0.058766 3 6 0 -0.574409 -0.642051 0.313047 4 6 0 -0.835387 0.739186 0.216777 5 6 0 -2.118628 1.189211 -0.117219 6 6 0 -3.144243 0.271376 -0.351894 7 1 0 0.903033 -1.019551 1.812167 8 1 0 -3.685383 -1.816464 -0.459362 9 1 0 -1.416112 -2.627588 0.125558 10 6 0 0.773397 -1.114359 0.711964 11 6 0 0.294919 1.704603 0.428725 12 1 0 -2.316743 2.257554 -0.196381 13 1 0 -4.142866 0.622714 -0.604786 14 1 0 0.073284 2.730046 0.067863 15 1 0 0.614524 1.757631 1.486741 16 1 0 0.926113 -2.188840 0.502924 17 8 0 1.401191 1.309916 -0.391889 18 8 0 3.151979 -0.057684 0.905294 19 16 0 2.127536 -0.189357 -0.132995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395706 0.000000 3 C 2.427425 1.404644 0.000000 4 C 2.797991 2.429151 1.408968 0.000000 5 C 2.420670 2.800057 2.433775 1.400280 0.000000 6 C 1.399613 2.423975 2.807231 2.423438 1.396202 7 H 4.323470 3.109862 2.138388 2.942877 4.210890 8 H 1.089296 2.156286 3.413799 3.887285 3.406738 9 H 2.154996 1.088456 2.164712 3.417708 3.888499 10 C 3.788389 2.509187 1.482832 2.503802 3.789168 11 C 4.298690 3.795463 2.505174 1.501515 2.527627 12 H 3.407846 3.889457 3.420958 2.161148 1.089437 13 H 2.160215 3.409021 3.895630 3.409978 2.157818 14 H 4.853002 4.606262 3.442478 2.193486 2.685686 15 H 4.848683 4.239731 2.923968 2.179973 3.219613 16 H 4.038360 2.649125 2.163371 3.429008 4.589799 17 O 4.920308 4.181694 2.865327 2.387150 3.532583 18 O 6.238862 5.062441 3.818142 4.124094 5.511768 19 S 5.097508 3.983331 2.775678 3.124651 4.464371 6 7 8 9 10 6 C 0.000000 7 H 4.767610 0.000000 8 H 2.159504 5.181552 0.000000 9 H 3.408577 3.287684 2.479849 0.000000 10 C 4.289518 1.111864 4.663226 2.725377 0.000000 11 C 3.806750 3.115241 5.387896 4.667700 2.873276 12 H 2.157277 5.014044 4.305805 4.977891 4.663031 13 H 1.088412 5.830934 2.485966 4.305004 5.377815 14 H 4.071085 4.217884 5.922525 5.561103 3.960363 15 H 4.440480 2.811028 5.920361 5.020602 2.978901 16 H 4.832306 1.755530 4.725522 2.412659 1.105227 17 O 4.662739 3.245371 5.970933 4.869177 2.736736 18 O 6.428937 2.608709 7.190627 5.299043 2.609903 19 S 5.296400 2.443825 6.045165 4.309206 1.844797 11 12 13 14 15 11 C 0.000000 12 H 2.741768 0.000000 13 H 4.683222 2.484798 0.000000 14 H 1.109448 2.450572 4.761221 0.000000 15 H 1.106507 3.416892 5.319331 1.803259 0.000000 16 H 3.944972 5.547573 5.901390 5.011190 4.079169 17 O 1.432837 3.841780 5.590540 1.997868 2.085317 18 O 3.390511 6.039945 7.480512 4.236873 3.173662 19 S 2.694642 5.073757 6.340346 3.575361 2.950172 16 17 18 19 16 H 0.000000 17 O 3.642482 0.000000 18 O 3.107765 2.572601 0.000000 19 S 2.417796 1.685949 1.464536 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.987256 -0.940263 -0.182069 2 6 0 -1.715879 -1.494832 -0.026989 3 6 0 -0.605117 -0.663939 0.194028 4 6 0 -0.784577 0.732811 0.239580 5 6 0 -2.062640 1.281683 0.078097 6 6 0 -3.163410 0.447025 -0.124466 7 1 0 0.984684 -1.254836 1.496363 8 1 0 -3.846101 -1.589548 -0.347537 9 1 0 -1.587534 -2.574882 -0.068898 10 6 0 0.741990 -1.244337 0.411360 11 6 0 0.421005 1.610954 0.412739 12 1 0 -2.198190 2.362233 0.108284 13 1 0 -4.157242 0.874658 -0.243077 14 1 0 0.231718 2.675129 0.162584 15 1 0 0.845522 1.552027 1.432872 16 1 0 0.803811 -2.302901 0.099677 17 8 0 1.413726 1.229370 -0.547427 18 8 0 3.191287 -0.343548 0.444784 19 16 0 2.063658 -0.325192 -0.489551 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4225508 0.6896695 0.5681946 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 341.0779197003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Exo_Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000198 0.000060 0.000252 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) = -0.788951243432E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-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 -0.000181910 0.000092791 -0.000039131 2 6 0.000165685 -0.000148477 0.000127105 3 6 -0.000039836 0.000193399 0.000006946 4 6 -0.000379949 -0.000258903 0.000081796 5 6 0.000189290 0.000106072 0.000110462 6 6 -0.000134946 -0.000195417 -0.000063238 7 1 0.000218266 0.000070587 0.000005891 8 1 0.000026756 -0.000045203 0.000000862 9 1 -0.000050843 0.000066545 -0.000068266 10 6 0.000590853 0.000067949 -0.000708600 11 6 0.000384925 0.000929806 -0.000496352 12 1 -0.000086799 -0.000006464 0.000006976 13 1 -0.000027824 0.000067929 -0.000001878 14 1 0.000073215 -0.000376584 0.000004754 15 1 0.000074346 0.000129617 0.000215218 16 1 0.000134329 -0.000121219 -0.000042428 17 8 0.000370708 -0.001509644 0.000313957 18 8 -0.000467377 -0.000240859 -0.000173094 19 16 -0.000858890 0.001178075 0.000719020 ------------------------------------------------------------------- Cartesian Forces: Max 0.001509644 RMS 0.000383773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003664014 RMS 0.000699886 Search for a local minimum. Step number 19 out of a maximum of 96 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 11 12 13 14 15 16 17 18 19 DE= -2.10D-05 DEPred=-1.63D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 3.60D-02 DXNew= 1.7351D+00 1.0815D-01 Trust test= 1.29D+00 RLast= 3.60D-02 DXMaxT set to 1.03D+00 ITU= 1 1 1 0 1 1 0 1 0 1 0 -1 1 1 1 1 0 -1 0 Eigenvalues --- 0.00911 0.01340 0.01524 0.01794 0.01873 Eigenvalues --- 0.01912 0.02018 0.02071 0.02161 0.02322 Eigenvalues --- 0.03175 0.05661 0.06082 0.07312 0.10378 Eigenvalues --- 0.10683 0.13526 0.15328 0.15994 0.16000 Eigenvalues --- 0.16006 0.16737 0.18269 0.18824 0.22002 Eigenvalues --- 0.22527 0.23445 0.24429 0.25944 0.28706 Eigenvalues --- 0.33138 0.34774 0.34775 0.34952 0.35034 Eigenvalues --- 0.35110 0.35459 0.35921 0.36459 0.37431 Eigenvalues --- 0.37784 0.38918 0.44463 0.44826 0.50490 Eigenvalues --- 0.51363 0.52102 0.79928 1.05389 1.32420 Eigenvalues --- 9.16017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-1.76891422D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.40101 -0.40101 Iteration 1 RMS(Cart)= 0.00626453 RMS(Int)= 0.00002364 Iteration 2 RMS(Cart)= 0.00002513 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63750 0.00028 -0.00054 -0.00027 -0.00081 2.63669 R2 2.64489 0.00014 0.00044 0.00059 0.00103 2.64591 R3 2.05847 0.00001 0.00000 0.00003 0.00002 2.05849 R4 2.65439 0.00002 0.00040 0.00094 0.00134 2.65573 R5 2.05688 -0.00008 0.00002 -0.00006 -0.00004 2.05685 R6 2.66256 -0.00021 -0.00080 0.00050 -0.00030 2.66226 R7 2.80215 0.00065 0.00014 0.00046 0.00059 2.80274 R8 2.64615 -0.00008 0.00060 0.00065 0.00125 2.64740 R9 2.83745 -0.00017 -0.00020 0.00058 0.00039 2.83784 R10 2.63844 0.00025 -0.00069 -0.00021 -0.00090 2.63754 R11 2.05874 0.00001 0.00004 0.00009 0.00013 2.05886 R12 2.05680 0.00005 0.00001 0.00008 0.00009 2.05689 R13 2.10112 0.00004 0.00021 0.00049 0.00070 2.10182 R14 2.08858 0.00014 -0.00025 0.00039 0.00014 2.08872 R15 2.09655 -0.00036 -0.00011 -0.00061 -0.00073 2.09583 R16 2.09100 0.00023 -0.00028 0.00044 0.00017 2.09116 R17 2.70767 -0.00107 -0.00081 0.00055 -0.00026 2.70741 R18 3.18598 -0.00132 0.00145 -0.00085 0.00060 3.18658 R19 2.76757 -0.00047 0.00024 -0.00008 0.00016 2.76774 A1 2.09892 0.00006 -0.00009 -0.00001 -0.00010 2.09882 A2 2.09237 -0.00008 0.00055 0.00012 0.00067 2.09304 A3 2.09189 0.00002 -0.00047 -0.00010 -0.00057 2.09132 A4 2.09761 -0.00010 -0.00011 0.00017 0.00006 2.09766 A5 2.09140 0.00000 0.00046 -0.00005 0.00042 2.09182 A6 2.09414 0.00010 -0.00035 -0.00012 -0.00047 2.09366 A7 2.08377 -0.00009 0.00040 -0.00019 0.00020 2.08397 A8 2.10590 0.00054 -0.00077 -0.00077 -0.00154 2.10436 A9 2.09323 -0.00044 0.00035 0.00101 0.00137 2.09460 A10 2.09566 0.00041 -0.00040 -0.00023 -0.00064 2.09503 A11 2.07285 -0.00180 0.00050 0.00090 0.00139 2.07424 A12 2.11401 0.00138 -0.00017 -0.00067 -0.00084 2.11317 A13 2.09670 -0.00027 0.00022 0.00026 0.00047 2.09718 A14 2.09340 0.00022 -0.00051 -0.00023 -0.00074 2.09267 A15 2.09307 0.00005 0.00030 -0.00003 0.00027 2.09334 A16 2.09357 -0.00002 0.00001 0.00000 0.00002 2.09359 A17 2.09425 0.00007 -0.00047 -0.00013 -0.00060 2.09365 A18 2.09535 -0.00005 0.00046 0.00013 0.00058 2.09593 A19 1.92305 0.00034 -0.00056 0.00004 -0.00052 1.92253 A20 1.96532 0.00018 -0.00057 0.00074 0.00017 1.96549 A21 1.82755 -0.00006 -0.00054 -0.00049 -0.00103 1.82652 A22 1.98011 0.00079 -0.00085 0.00062 -0.00023 1.97988 A23 1.96407 0.00031 -0.00032 0.00096 0.00063 1.96471 A24 1.89996 -0.00238 -0.00007 -0.00041 -0.00048 1.89948 A25 1.90119 -0.00018 0.00024 0.00004 0.00028 1.90147 A26 1.79523 0.00155 0.00168 -0.00062 0.00106 1.79629 A27 1.91539 -0.00003 -0.00052 -0.00078 -0.00131 1.91408 A28 2.08248 -0.00366 -0.00129 -0.00003 -0.00133 2.08115 A29 1.90739 0.00042 -0.00040 0.00059 0.00018 1.90757 D1 0.00499 0.00009 -0.00028 0.00068 0.00040 0.00539 D2 3.13716 0.00027 0.00029 0.00008 0.00037 3.13753 D3 -3.13546 -0.00005 -0.00044 0.00059 0.00016 -3.13531 D4 -0.00330 0.00013 0.00013 0.00000 0.00012 -0.00317 D5 0.00903 -0.00010 -0.00034 -0.00017 -0.00051 0.00852 D6 -3.13848 -0.00009 -0.00059 -0.00038 -0.00098 -3.13946 D7 -3.13370 0.00004 -0.00017 -0.00009 -0.00026 -3.13397 D8 0.00197 0.00005 -0.00043 -0.00030 -0.00073 0.00124 D9 -0.01470 0.00011 0.00180 -0.00125 0.00055 -0.01415 D10 3.10093 0.00054 0.00099 0.00081 0.00180 3.10273 D11 3.13634 -0.00007 0.00123 -0.00066 0.00057 3.13691 D12 -0.03122 0.00037 0.00042 0.00140 0.00183 -0.02940 D13 0.01054 -0.00030 -0.00274 0.00134 -0.00140 0.00914 D14 -3.09252 -0.00015 -0.00014 0.00137 0.00124 -3.09128 D15 -3.10528 -0.00074 -0.00192 -0.00068 -0.00260 -3.10788 D16 0.07485 -0.00059 0.00068 -0.00064 0.00004 0.07488 D17 -1.75090 -0.00039 0.00464 0.00382 0.00845 -1.74245 D18 0.28231 -0.00014 0.00324 0.00370 0.00694 0.28925 D19 1.36458 0.00005 0.00383 0.00587 0.00970 1.37428 D20 -2.88539 0.00030 0.00243 0.00575 0.00818 -2.87721 D21 0.00336 0.00029 0.00215 -0.00085 0.00130 0.00466 D22 -3.13580 0.00014 0.00104 -0.00029 0.00075 -3.13505 D23 3.10549 0.00006 -0.00050 -0.00085 -0.00135 3.10415 D24 -0.03366 -0.00008 -0.00161 -0.00029 -0.00190 -0.03556 D25 2.86582 -0.00082 0.00055 -0.00270 -0.00216 2.86366 D26 -1.24875 -0.00018 -0.00007 -0.00138 -0.00145 -1.25020 D27 0.87853 -0.00168 -0.00100 -0.00203 -0.00303 0.87550 D28 -0.23682 -0.00065 0.00318 -0.00268 0.00050 -0.23632 D29 1.93180 -0.00001 0.00256 -0.00135 0.00121 1.93301 D30 -2.22410 -0.00151 0.00164 -0.00200 -0.00037 -2.22447 D31 -0.01318 -0.00009 -0.00061 0.00026 -0.00035 -0.01353 D32 3.13433 -0.00010 -0.00035 0.00047 0.00013 3.13446 D33 3.12598 0.00006 0.00051 -0.00030 0.00020 3.12618 D34 -0.00969 0.00005 0.00077 -0.00009 0.00068 -0.00902 D35 -1.08663 0.00092 -0.00344 -0.00153 -0.00497 -1.09160 D36 3.09131 0.00030 -0.00332 -0.00172 -0.00504 3.08627 D37 1.06995 -0.00027 -0.00423 -0.00112 -0.00534 1.06460 D38 -1.50703 0.00065 0.00718 0.00698 0.01416 -1.49287 Item Value Threshold Converged? Maximum Force 0.003664 0.000450 NO RMS Force 0.000700 0.000300 NO Maximum Displacement 0.032072 0.001800 NO RMS Displacement 0.006261 0.001200 NO Predicted change in Energy=-8.464806D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.886430 -1.101626 -0.266176 2 6 0 -1.608974 -1.558386 0.059813 3 6 0 -0.573974 -0.641931 0.312604 4 6 0 -0.834464 0.739273 0.216878 5 6 0 -2.118514 1.189227 -0.116889 6 6 0 -3.144386 0.272008 -0.350012 7 1 0 0.903030 -1.031730 1.809260 8 1 0 -3.686933 -1.815723 -0.455526 9 1 0 -1.416640 -2.627591 0.126910 10 6 0 0.774339 -1.116912 0.707782 11 6 0 0.295793 1.705851 0.425221 12 1 0 -2.316009 2.257734 -0.196307 13 1 0 -4.143213 0.623032 -0.602740 14 1 0 0.072934 2.730000 0.062630 15 1 0 0.617899 1.761168 1.482454 16 1 0 0.927593 -2.189763 0.490535 17 8 0 1.401014 1.308890 -0.395473 18 8 0 3.143994 -0.049949 0.922266 19 16 0 2.131061 -0.187194 -0.126662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395275 0.000000 3 C 2.427707 1.405353 0.000000 4 C 2.798717 2.429768 1.408810 0.000000 5 C 2.420741 2.800041 2.433765 1.400944 0.000000 6 C 1.400157 2.424002 2.807377 2.423931 1.395725 7 H 4.321149 3.106138 2.138565 2.948053 4.215735 8 H 1.089308 2.156318 3.414429 3.888021 3.406514 9 H 2.154847 1.088436 2.165043 3.418010 3.888465 10 C 3.788148 2.508973 1.483145 2.504927 3.790377 11 C 4.299593 3.796959 2.506244 1.501719 2.527778 12 H 3.408161 3.889507 3.420780 2.161347 1.089504 13 H 2.160376 3.408802 3.895826 3.410734 2.157784 14 H 4.852557 4.606417 3.442513 2.193207 2.684894 15 H 4.851146 4.242913 2.926430 2.180667 3.220710 16 H 4.037751 2.649214 2.163827 3.429138 4.589696 17 O 4.920314 4.181936 2.864901 2.386798 3.532564 18 O 6.235738 5.060623 3.813845 4.116864 5.505396 19 S 5.102046 3.987832 2.777941 3.125812 4.466936 6 7 8 9 10 6 C 0.000000 7 H 4.769041 0.000000 8 H 2.159655 5.177997 0.000000 9 H 3.408846 3.279930 2.480441 0.000000 10 C 4.290039 1.112237 4.663107 2.723959 0.000000 11 C 3.806799 3.127083 5.388812 4.669061 2.876949 12 H 2.157068 5.020466 4.305772 4.977924 4.664318 13 H 1.088460 5.832714 2.485436 4.305013 5.378401 14 H 4.069785 4.229703 5.921882 5.561182 3.963196 15 H 4.441882 2.826372 5.922963 5.023749 2.984617 16 H 4.831961 1.755187 4.725334 2.412332 1.105302 17 O 4.662387 3.253819 5.971099 4.869080 2.737592 18 O 6.423867 2.602417 7.188729 5.298699 2.607619 19 S 5.300103 2.443173 6.050563 4.313470 1.844279 11 12 13 14 15 11 C 0.000000 12 H 2.740872 0.000000 13 H 4.683372 2.485178 0.000000 14 H 1.109063 2.448904 4.760035 0.000000 15 H 1.106595 3.416523 5.320862 1.803198 0.000000 16 H 3.947055 5.547336 5.900860 5.011748 4.085300 17 O 1.432701 3.841384 5.590333 1.998301 2.084331 18 O 3.382623 6.032266 7.475422 4.230662 3.158340 19 S 2.693771 5.075328 6.344260 3.575156 2.945340 16 17 18 19 16 H 0.000000 17 O 3.640016 0.000000 18 O 3.110889 2.573103 0.000000 19 S 2.416516 1.686267 1.464622 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.988799 -0.938683 -0.179387 2 6 0 -1.717930 -1.494356 -0.028016 3 6 0 -0.605295 -0.664312 0.191276 4 6 0 -0.783146 0.732396 0.239424 5 6 0 -2.061777 1.282374 0.080463 6 6 0 -3.163449 0.449283 -0.120354 7 1 0 0.984084 -1.270128 1.487548 8 1 0 -3.849081 -1.586473 -0.343325 9 1 0 -1.590197 -2.574405 -0.071259 10 6 0 0.741595 -1.248337 0.402285 11 6 0 0.422945 1.610904 0.408925 12 1 0 -2.195901 2.363131 0.111976 13 1 0 -4.157311 0.877487 -0.237083 14 1 0 0.232678 2.674496 0.158744 15 1 0 0.851146 1.552481 1.427642 16 1 0 0.802111 -2.304191 0.081035 17 8 0 1.413085 1.227713 -0.553062 18 8 0 3.185490 -0.340553 0.456880 19 16 0 2.066813 -0.325331 -0.488345 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4215937 0.6896739 0.5681806 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 341.0762992893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Exo_Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000154 0.000067 0.000183 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) = -0.789081520134E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-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 -0.000295488 0.000363013 -0.000067604 2 6 0.000470717 0.000109291 0.000244438 3 6 -0.000018809 0.000080125 -0.000099934 4 6 -0.000583290 -0.000368348 -0.000130964 5 6 0.000539160 0.000164582 0.000313346 6 6 -0.000176486 -0.000510900 -0.000093161 7 1 0.000178111 0.000134931 -0.000097044 8 1 0.000057999 -0.000055348 0.000004849 9 1 -0.000053585 0.000070137 -0.000078948 10 6 0.000356236 0.000065173 -0.000513810 11 6 0.000285411 0.000587368 -0.000286351 12 1 -0.000091473 -0.000035459 -0.000003529 13 1 0.000005215 0.000082170 0.000022868 14 1 0.000077476 -0.000243519 -0.000061637 15 1 -0.000063169 0.000159211 0.000252037 16 1 0.000030209 -0.000122825 -0.000083392 17 8 0.000589568 -0.001707106 0.000234250 18 8 -0.000313797 -0.000165733 -0.000201797 19 16 -0.000994007 0.001393238 0.000646383 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707106 RMS 0.000413779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003107985 RMS 0.000597346 Search for a local minimum. Step number 20 out of a maximum of 96 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 11 12 13 14 15 16 17 18 19 20 DE= -1.30D-05 DEPred=-8.46D-06 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 1.7351D+00 7.5318D-02 Trust test= 1.54D+00 RLast= 2.51D-02 DXMaxT set to 1.03D+00 ITU= 1 1 1 1 0 1 1 0 1 0 1 0 -1 1 1 1 1 0 -1 0 Eigenvalues --- 0.00651 0.01477 0.01544 0.01785 0.01888 Eigenvalues --- 0.01979 0.02020 0.02072 0.02160 0.02320 Eigenvalues --- 0.02974 0.05722 0.06106 0.07311 0.10393 Eigenvalues --- 0.10905 0.12586 0.15302 0.15986 0.16000 Eigenvalues --- 0.16006 0.16480 0.17061 0.19356 0.22003 Eigenvalues --- 0.22533 0.23586 0.24432 0.25549 0.28697 Eigenvalues --- 0.32827 0.34774 0.34777 0.34929 0.34961 Eigenvalues --- 0.35108 0.35501 0.35955 0.36487 0.37346 Eigenvalues --- 0.38481 0.39116 0.43910 0.45100 0.50506 Eigenvalues --- 0.51240 0.62228 0.79721 1.04721 1.18546 Eigenvalues --- 7.27669 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-1.71198353D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.94004 -0.73765 -0.20239 Iteration 1 RMS(Cart)= 0.01112230 RMS(Int)= 0.00006847 Iteration 2 RMS(Cart)= 0.00007552 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63669 0.00030 -0.00104 0.00001 -0.00102 2.63567 R2 2.64591 -0.00016 0.00119 -0.00049 0.00070 2.64661 R3 2.05849 -0.00001 0.00002 -0.00004 -0.00002 2.05847 R4 2.65573 -0.00034 0.00146 -0.00030 0.00116 2.65689 R5 2.05685 -0.00008 -0.00003 -0.00013 -0.00016 2.05669 R6 2.66226 -0.00039 -0.00068 -0.00062 -0.00130 2.66096 R7 2.80274 0.00030 0.00063 -0.00031 0.00031 2.80305 R8 2.64740 -0.00037 0.00148 -0.00034 0.00114 2.64854 R9 2.83784 -0.00022 0.00026 0.00019 0.00045 2.83829 R10 2.63754 0.00029 -0.00119 0.00005 -0.00114 2.63639 R11 2.05886 -0.00002 0.00014 -0.00002 0.00012 2.05898 R12 2.05689 0.00002 0.00009 0.00000 0.00009 2.05698 R13 2.10182 -0.00007 0.00077 0.00016 0.00093 2.10275 R14 2.08872 0.00014 0.00001 0.00029 0.00030 2.08902 R15 2.09583 -0.00022 -0.00074 -0.00050 -0.00124 2.09458 R16 2.09116 0.00023 0.00002 0.00018 0.00019 2.09135 R17 2.70741 -0.00081 -0.00065 0.00028 -0.00037 2.70704 R18 3.18658 -0.00158 0.00130 -0.00168 -0.00038 3.18620 R19 2.76774 -0.00038 0.00027 -0.00010 0.00018 2.76791 A1 2.09882 0.00002 -0.00014 -0.00009 -0.00023 2.09858 A2 2.09304 -0.00009 0.00091 -0.00013 0.00078 2.09383 A3 2.09132 0.00007 -0.00077 0.00022 -0.00055 2.09078 A4 2.09766 -0.00004 0.00000 0.00035 0.00035 2.09802 A5 2.09182 -0.00004 0.00063 -0.00033 0.00030 2.09211 A6 2.09366 0.00008 -0.00062 -0.00002 -0.00064 2.09302 A7 2.08397 -0.00010 0.00039 -0.00040 -0.00001 2.08395 A8 2.10436 0.00038 -0.00183 -0.00104 -0.00287 2.10148 A9 2.09460 -0.00028 0.00146 0.00140 0.00286 2.09746 A10 2.09503 0.00043 -0.00080 0.00029 -0.00052 2.09451 A11 2.07424 -0.00148 0.00155 0.00058 0.00213 2.07637 A12 2.11317 0.00104 -0.00088 -0.00081 -0.00169 2.11148 A13 2.09718 -0.00024 0.00055 0.00008 0.00064 2.09781 A14 2.09267 0.00022 -0.00095 0.00024 -0.00072 2.09195 A15 2.09334 0.00002 0.00040 -0.00032 0.00008 2.09342 A16 2.09359 -0.00007 0.00002 -0.00023 -0.00021 2.09338 A17 2.09365 0.00012 -0.00080 0.00030 -0.00051 2.09314 A18 2.09593 -0.00005 0.00078 -0.00006 0.00071 2.09665 A19 1.92253 0.00028 -0.00078 0.00031 -0.00047 1.92206 A20 1.96549 0.00000 -0.00012 -0.00045 -0.00058 1.96492 A21 1.82652 0.00004 -0.00124 0.00014 -0.00110 1.82542 A22 1.97988 0.00061 -0.00064 -0.00022 -0.00086 1.97902 A23 1.96471 0.00024 0.00043 -0.00035 0.00008 1.96478 A24 1.89948 -0.00197 -0.00049 -0.00009 -0.00058 1.89890 A25 1.90147 -0.00015 0.00038 -0.00008 0.00030 1.90177 A26 1.79629 0.00128 0.00185 0.00028 0.00212 1.79842 A27 1.91408 0.00005 -0.00149 0.00056 -0.00094 1.91315 A28 2.08115 -0.00311 -0.00190 -0.00002 -0.00192 2.07923 A29 1.90757 0.00030 -0.00003 0.00089 0.00085 1.90843 D1 0.00539 0.00007 0.00024 -0.00027 -0.00003 0.00536 D2 3.13753 0.00023 0.00050 0.00000 0.00050 3.13803 D3 -3.13531 -0.00005 -0.00008 -0.00003 -0.00010 -3.13541 D4 -0.00317 0.00011 0.00018 0.00024 0.00043 -0.00274 D5 0.00852 -0.00009 -0.00065 0.00018 -0.00047 0.00805 D6 -3.13946 -0.00007 -0.00122 0.00061 -0.00061 -3.14007 D7 -3.13397 0.00003 -0.00034 -0.00006 -0.00039 -3.13436 D8 0.00124 0.00005 -0.00091 0.00036 -0.00054 0.00070 D9 -0.01415 0.00011 0.00142 -0.00027 0.00115 -0.01300 D10 3.10273 0.00046 0.00219 -0.00213 0.00007 3.10280 D11 3.13691 -0.00006 0.00116 -0.00054 0.00062 3.13753 D12 -0.02940 0.00030 0.00193 -0.00240 -0.00047 -0.02986 D13 0.00914 -0.00026 -0.00270 0.00090 -0.00180 0.00734 D14 -3.09128 -0.00017 0.00110 -0.00084 0.00026 -3.09102 D15 -3.10788 -0.00062 -0.00341 0.00278 -0.00063 -3.10851 D16 0.07488 -0.00053 0.00038 0.00105 0.00143 0.07631 D17 -1.74245 -0.00036 0.01029 0.00488 0.01517 -1.72728 D18 0.28925 -0.00014 0.00815 0.00499 0.01314 0.30239 D19 1.37428 0.00000 0.01105 0.00299 0.01403 1.38831 D20 -2.87721 0.00022 0.00891 0.00309 0.01201 -2.86520 D21 0.00466 0.00024 0.00231 -0.00099 0.00132 0.00598 D22 -3.13505 0.00011 0.00123 -0.00110 0.00013 -3.13492 D23 3.10415 0.00008 -0.00152 0.00082 -0.00069 3.10346 D24 -0.03556 -0.00004 -0.00260 0.00071 -0.00188 -0.03744 D25 2.86366 -0.00073 -0.00175 -0.00320 -0.00495 2.85871 D26 -1.25020 -0.00026 -0.00140 -0.00376 -0.00517 -1.25537 D27 0.87550 -0.00142 -0.00335 -0.00335 -0.00671 0.86880 D28 -0.23632 -0.00062 0.00208 -0.00498 -0.00290 -0.23922 D29 1.93301 -0.00015 0.00243 -0.00555 -0.00312 1.92989 D30 -2.22447 -0.00131 0.00048 -0.00514 -0.00465 -2.22913 D31 -0.01353 -0.00006 -0.00063 0.00045 -0.00018 -0.01371 D32 3.13446 -0.00009 -0.00006 0.00002 -0.00003 3.13443 D33 3.12618 0.00006 0.00045 0.00055 0.00100 3.12719 D34 -0.00902 0.00004 0.00102 0.00013 0.00116 -0.00786 D35 -1.09160 0.00063 -0.00641 -0.00165 -0.00806 -1.09966 D36 3.08627 0.00017 -0.00642 -0.00150 -0.00792 3.07835 D37 1.06460 -0.00033 -0.00716 -0.00178 -0.00894 1.05566 D38 -1.49287 0.00029 0.01694 0.00589 0.02283 -1.47004 Item Value Threshold Converged? Maximum Force 0.003108 0.000450 NO RMS Force 0.000597 0.000300 NO Maximum Displacement 0.058449 0.001800 NO RMS Displacement 0.011113 0.001200 NO Predicted change in Energy=-1.311060D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.887228 -1.101148 -0.261614 2 6 0 -1.609391 -1.557969 0.060456 3 6 0 -0.572450 -0.641692 0.309316 4 6 0 -0.832483 0.738981 0.214845 5 6 0 -2.117888 1.189095 -0.116018 6 6 0 -3.144681 0.272945 -0.345636 7 1 0 0.901962 -1.051288 1.803495 8 1 0 -3.689133 -1.814433 -0.448006 9 1 0 -1.416845 -2.627060 0.127379 10 6 0 0.775603 -1.121464 0.700194 11 6 0 0.297342 1.707544 0.417980 12 1 0 -2.314917 2.257813 -0.194587 13 1 0 -4.144189 0.623885 -0.595984 14 1 0 0.072435 2.729111 0.051400 15 1 0 0.620546 1.767692 1.474720 16 1 0 0.928516 -2.191810 0.469941 17 8 0 1.402216 1.306266 -0.400735 18 8 0 3.130701 -0.036701 0.953196 19 16 0 2.138003 -0.183394 -0.113775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394734 0.000000 3 C 2.428016 1.405966 0.000000 4 C 2.799119 2.429691 1.408119 0.000000 5 C 2.420391 2.799298 2.433325 1.401549 0.000000 6 C 1.400526 2.423690 2.807472 2.424374 1.395120 7 H 4.315683 3.098678 2.138745 2.955870 4.221770 8 H 1.089298 2.156301 3.415051 3.888412 3.405908 9 H 2.154472 1.088351 2.165130 3.417508 3.887640 10 C 3.787060 2.507588 1.483312 2.506543 3.791724 11 C 4.300242 3.798293 2.507440 1.501960 2.527307 12 H 3.408027 3.888831 3.420123 2.161503 1.089565 13 H 2.160437 3.408313 3.895968 3.411464 2.157713 14 H 4.850615 4.605179 3.441615 2.192307 2.682759 15 H 4.852791 4.246502 2.930279 2.181015 3.219355 16 H 4.035421 2.647717 2.163693 3.428663 4.588513 17 O 4.920806 4.181664 2.863218 2.386343 3.533543 18 O 6.230913 5.057639 3.807088 4.105322 5.494859 19 S 5.110487 3.995344 2.781294 3.127708 4.471727 6 7 8 9 10 6 C 0.000000 7 H 4.769453 0.000000 8 H 2.159643 5.170087 0.000000 9 H 3.408694 3.266387 2.480871 0.000000 10 C 4.290311 1.112729 4.661806 2.720618 0.000000 11 C 3.806403 3.145850 5.389456 4.670297 2.882996 12 H 2.156623 5.028995 4.305332 4.977166 4.665990 13 H 1.088507 5.833295 2.484827 4.304683 5.378723 14 H 4.066968 4.248455 5.919679 5.559883 3.967657 15 H 4.441273 2.852005 5.924680 5.027935 2.995189 16 H 4.830230 1.754954 4.723105 2.409877 1.105460 17 O 4.663160 3.266029 5.971837 4.867963 2.738350 18 O 6.415860 2.592233 7.185668 5.298311 2.605226 19 S 5.307425 2.440689 6.060323 4.320486 1.843543 11 12 13 14 15 11 C 0.000000 12 H 2.738965 0.000000 13 H 4.682908 2.485372 0.000000 14 H 1.108406 2.445830 4.757205 0.000000 15 H 1.106697 3.412294 5.319662 1.802940 0.000000 16 H 3.950449 5.546225 5.898870 5.012337 4.096595 17 O 1.432504 3.842528 5.591634 1.999308 2.083568 18 O 3.369981 6.019714 7.467285 4.220893 3.135075 19 S 2.691923 5.078831 6.352177 3.574429 2.938151 16 17 18 19 16 H 0.000000 17 O 3.635795 0.000000 18 O 3.118918 2.573781 0.000000 19 S 2.416054 1.686065 1.464716 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.991551 -0.935810 -0.174031 2 6 0 -1.721016 -1.492991 -0.030599 3 6 0 -0.605437 -0.664635 0.183997 4 6 0 -0.781034 0.731494 0.236794 5 6 0 -2.060418 1.283255 0.084882 6 6 0 -3.163969 0.452666 -0.111726 7 1 0 0.981922 -1.294458 1.471571 8 1 0 -3.853969 -1.581635 -0.334387 9 1 0 -1.594416 -2.572970 -0.076711 10 6 0 0.740225 -1.255017 0.386124 11 6 0 0.425607 1.610723 0.400677 12 1 0 -2.192670 2.364197 0.119904 13 1 0 -4.158031 0.881998 -0.222909 14 1 0 0.233408 2.673006 0.149327 15 1 0 0.857322 1.554324 1.418135 16 1 0 0.797343 -2.306510 0.049760 17 8 0 1.412777 1.224092 -0.562691 18 8 0 3.175907 -0.335181 0.478649 19 16 0 2.072823 -0.325459 -0.484942 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4217890 0.6895860 0.5681127 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 341.0946607881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Exo_Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000182 0.000161 0.000292 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) = -0.789250828384E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-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 -0.000458366 0.000466125 -0.000109452 2 6 0.000665734 0.000171508 0.000235250 3 6 0.000047320 -0.000303645 -0.000013665 4 6 -0.000722496 -0.000103638 -0.000361949 5 6 0.000771638 0.000363550 0.000499945 6 6 -0.000327465 -0.000700328 -0.000138842 7 1 0.000030679 0.000155037 -0.000158856 8 1 0.000080075 -0.000086083 0.000007484 9 1 -0.000063446 0.000016923 -0.000072678 10 6 0.000319150 0.000088501 -0.000157957 11 6 0.000096103 0.000127178 0.000022803 12 1 -0.000083791 -0.000046142 -0.000036090 13 1 0.000034200 0.000103584 0.000038988 14 1 0.000145611 0.000004847 -0.000200194 15 1 -0.000150699 0.000207367 0.000291668 16 1 0.000008399 -0.000059188 -0.000165833 17 8 0.000805359 -0.001752412 0.000206082 18 8 -0.000167063 -0.000066143 -0.000168930 19 16 -0.001030942 0.001412960 0.000282229 ------------------------------------------------------------------- Cartesian Forces: Max 0.001752412 RMS 0.000434949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001979465 RMS 0.000456479 Search for a local minimum. Step number 21 out of a maximum of 96 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 11 12 13 14 15 16 17 18 19 20 21 DE= -1.69D-05 DEPred=-1.31D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 4.09D-02 DXNew= 1.7351D+00 1.2284D-01 Trust test= 1.29D+00 RLast= 4.09D-02 DXMaxT set to 1.03D+00 ITU= 1 1 1 1 1 0 1 1 0 1 0 1 0 -1 1 1 1 1 0 -1 ITU= 0 Eigenvalues --- 0.00543 0.01491 0.01529 0.01775 0.01904 Eigenvalues --- 0.01930 0.02022 0.02075 0.02155 0.02312 Eigenvalues --- 0.02774 0.05807 0.06166 0.07305 0.10447 Eigenvalues --- 0.11133 0.11890 0.15205 0.15559 0.16000 Eigenvalues --- 0.16011 0.16022 0.16879 0.19654 0.22004 Eigenvalues --- 0.22530 0.23644 0.24334 0.25848 0.29105 Eigenvalues --- 0.33311 0.34773 0.34781 0.34845 0.34976 Eigenvalues --- 0.35109 0.35505 0.35996 0.36501 0.37322 Eigenvalues --- 0.38521 0.39604 0.43686 0.45023 0.50474 Eigenvalues --- 0.52381 0.59824 0.80598 1.03105 1.09200 Eigenvalues --- 6.69182 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-1.26154736D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.68838 -2.03034 -0.40637 0.74833 Iteration 1 RMS(Cart)= 0.01418404 RMS(Int)= 0.00009179 Iteration 2 RMS(Cart)= 0.00010336 RMS(Int)= 0.00000407 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63567 0.00044 -0.00044 0.00055 0.00011 2.63578 R2 2.64661 -0.00018 0.00001 -0.00011 -0.00010 2.64651 R3 2.05847 0.00000 -0.00003 0.00003 0.00000 2.05847 R4 2.65689 -0.00041 0.00075 -0.00021 0.00054 2.65743 R5 2.05669 -0.00003 -0.00030 0.00014 -0.00016 2.05653 R6 2.66096 -0.00017 -0.00062 0.00039 -0.00022 2.66074 R7 2.80305 0.00014 0.00007 -0.00014 -0.00007 2.80298 R8 2.64854 -0.00049 0.00038 -0.00009 0.00029 2.64883 R9 2.83829 -0.00021 0.00100 -0.00003 0.00097 2.83926 R10 2.63639 0.00049 -0.00034 0.00051 0.00017 2.63656 R11 2.05898 -0.00003 0.00008 -0.00005 0.00003 2.05901 R12 2.05698 -0.00001 0.00009 -0.00004 0.00005 2.05703 R13 2.10275 -0.00014 0.00093 -0.00017 0.00076 2.10352 R14 2.08902 0.00009 0.00092 -0.00029 0.00063 2.08964 R15 2.09458 0.00004 -0.00164 0.00040 -0.00123 2.09335 R16 2.09135 0.00025 0.00079 -0.00020 0.00058 2.09194 R17 2.70704 -0.00037 0.00096 -0.00073 0.00023 2.70727 R18 3.18620 -0.00169 -0.00355 -0.00239 -0.00595 3.18025 R19 2.76791 -0.00024 -0.00021 0.00010 -0.00011 2.76780 A1 2.09858 0.00002 -0.00020 0.00005 -0.00015 2.09844 A2 2.09383 -0.00013 0.00006 -0.00032 -0.00026 2.09357 A3 2.09078 0.00011 0.00014 0.00027 0.00041 2.09118 A4 2.09802 -0.00004 0.00078 0.00000 0.00078 2.09880 A5 2.09211 -0.00006 -0.00051 -0.00017 -0.00068 2.09144 A6 2.09302 0.00009 -0.00027 0.00018 -0.00009 2.09293 A7 2.08395 -0.00010 -0.00083 -0.00010 -0.00093 2.08303 A8 2.10148 0.00044 -0.00290 0.00004 -0.00286 2.09863 A9 2.09746 -0.00033 0.00371 0.00003 0.00374 2.10119 A10 2.09451 0.00045 0.00009 0.00023 0.00033 2.09484 A11 2.07637 -0.00131 0.00220 -0.00007 0.00215 2.07852 A12 2.11148 0.00085 -0.00224 -0.00019 -0.00242 2.10906 A13 2.09781 -0.00026 0.00050 -0.00017 0.00034 2.09815 A14 2.09195 0.00023 0.00000 0.00039 0.00039 2.09234 A15 2.09342 0.00003 -0.00051 -0.00022 -0.00073 2.09269 A16 2.09338 -0.00007 -0.00038 0.00000 -0.00038 2.09299 A17 2.09314 0.00015 0.00023 0.00032 0.00055 2.09369 A18 2.09665 -0.00008 0.00016 -0.00033 -0.00017 2.09648 A19 1.92206 0.00004 0.00044 -0.00142 -0.00097 1.92109 A20 1.96492 -0.00005 0.00003 -0.00086 -0.00082 1.96409 A21 1.82542 0.00015 -0.00049 -0.00001 -0.00050 1.82491 A22 1.97902 0.00056 0.00020 -0.00064 -0.00044 1.97858 A23 1.96478 0.00015 0.00052 -0.00057 -0.00005 1.96474 A24 1.89890 -0.00155 -0.00068 0.00068 -0.00001 1.89889 A25 1.90177 -0.00014 -0.00003 0.00012 0.00009 1.90186 A26 1.79842 0.00080 0.00008 -0.00017 -0.00009 1.79833 A27 1.91315 0.00023 -0.00016 0.00069 0.00053 1.91367 A28 2.07923 -0.00198 -0.00037 0.00183 0.00145 2.08068 A29 1.90843 0.00011 0.00213 0.00029 0.00242 1.91085 D1 0.00536 0.00005 0.00033 -0.00095 -0.00063 0.00474 D2 3.13803 0.00015 0.00017 0.00040 0.00057 3.13859 D3 -3.13541 -0.00003 0.00059 -0.00108 -0.00048 -3.13589 D4 -0.00274 0.00007 0.00044 0.00027 0.00071 -0.00203 D5 0.00805 -0.00005 0.00002 0.00089 0.00091 0.00896 D6 -3.14007 -0.00004 0.00041 0.00039 0.00079 -3.13928 D7 -3.13436 0.00003 -0.00025 0.00101 0.00076 -3.13360 D8 0.00070 0.00004 0.00014 0.00051 0.00065 0.00135 D9 -0.01300 0.00005 -0.00160 0.00076 -0.00084 -0.01384 D10 3.10280 0.00029 -0.00236 -0.00043 -0.00279 3.10000 D11 3.13753 -0.00006 -0.00144 -0.00059 -0.00203 3.13550 D12 -0.02986 0.00019 -0.00220 -0.00178 -0.00398 -0.03384 D13 0.00734 -0.00013 0.00255 -0.00051 0.00203 0.00938 D14 -3.09102 -0.00008 0.00028 0.00023 0.00050 -3.09052 D15 -3.10851 -0.00039 0.00341 0.00068 0.00409 -3.10443 D16 0.07631 -0.00034 0.00113 0.00142 0.00255 0.07886 D17 -1.72728 -0.00023 0.01407 0.00525 0.01932 -1.70796 D18 0.30239 -0.00005 0.01377 0.00379 0.01756 0.31995 D19 1.38831 0.00002 0.01323 0.00404 0.01728 1.40559 D20 -2.86520 0.00020 0.01294 0.00259 0.01552 -2.84968 D21 0.00598 0.00013 -0.00223 0.00046 -0.00177 0.00421 D22 -3.13492 0.00008 -0.00197 0.00015 -0.00182 -3.13674 D23 3.10346 0.00003 0.00022 -0.00030 -0.00009 3.10336 D24 -0.03744 -0.00003 0.00048 -0.00061 -0.00014 -0.03758 D25 2.85871 -0.00060 -0.00864 -0.00421 -0.01285 2.84586 D26 -1.25537 -0.00023 -0.00809 -0.00503 -0.01312 -1.26849 D27 0.86880 -0.00093 -0.00842 -0.00406 -0.01248 0.85631 D28 -0.23922 -0.00054 -0.01100 -0.00347 -0.01447 -0.25368 D29 1.92989 -0.00017 -0.01045 -0.00428 -0.01474 1.91515 D30 -2.22913 -0.00087 -0.01078 -0.00332 -0.01411 -2.24323 D31 -0.01371 -0.00004 0.00094 -0.00064 0.00030 -0.01342 D32 3.13443 -0.00005 0.00055 -0.00014 0.00041 3.13484 D33 3.12719 0.00002 0.00068 -0.00033 0.00035 3.12753 D34 -0.00786 0.00000 0.00029 0.00017 0.00046 -0.00740 D35 -1.09966 0.00047 -0.00548 0.00080 -0.00468 -1.10434 D36 3.07835 0.00013 -0.00544 0.00132 -0.00412 3.07423 D37 1.05566 -0.00021 -0.00538 0.00097 -0.00441 1.05125 D38 -1.47004 0.00004 0.02031 0.00224 0.02255 -1.44749 Item Value Threshold Converged? Maximum Force 0.001979 0.000450 NO RMS Force 0.000456 0.000300 NO Maximum Displacement 0.071110 0.001800 NO RMS Displacement 0.014173 0.001200 NO Predicted change in Energy=-5.811802D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.888148 -1.100378 -0.256638 2 6 0 -1.608799 -1.557335 0.059444 3 6 0 -0.569848 -0.641795 0.304208 4 6 0 -0.830244 0.738739 0.210457 5 6 0 -2.117545 1.189312 -0.112975 6 6 0 -3.145969 0.273746 -0.338120 7 1 0 0.898531 -1.074546 1.797182 8 1 0 -3.690594 -1.813818 -0.440086 9 1 0 -1.416393 -2.626526 0.123771 10 6 0 0.777262 -1.126659 0.691903 11 6 0 0.298866 1.710129 0.407779 12 1 0 -2.315375 2.258058 -0.189359 13 1 0 -4.146566 0.625516 -0.583011 14 1 0 0.074669 2.726986 0.029821 15 1 0 0.617964 1.781589 1.465385 16 1 0 0.930781 -2.193639 0.445404 17 8 0 1.406851 1.300996 -0.403020 18 8 0 3.115941 -0.024869 0.990826 19 16 0 2.146734 -0.179130 -0.096403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394794 0.000000 3 C 2.428860 1.406251 0.000000 4 C 2.799196 2.429179 1.408002 0.000000 5 C 2.420154 2.798682 2.433590 1.401701 0.000000 6 C 1.400474 2.423594 2.808416 2.424817 1.395209 7 H 4.307874 3.088612 2.138313 2.965530 4.227348 8 H 1.089298 2.156196 3.415650 3.888490 3.405917 9 H 2.154042 1.088268 2.165261 3.417030 3.886937 10 C 3.786244 2.505748 1.483275 2.509099 3.793607 11 C 4.300867 3.799584 2.509369 1.502472 2.526159 12 H 3.407593 3.888236 3.420471 2.161896 1.089583 13 H 2.160751 3.408496 3.896940 3.411802 2.157712 14 H 4.848613 4.603297 3.440839 2.191945 2.681536 15 H 4.854269 4.252477 2.938030 2.181672 3.213258 16 H 4.033894 2.646378 2.163341 3.428594 4.587857 17 O 4.922910 4.180678 2.860410 2.386856 3.538074 18 O 6.225911 5.053622 3.799616 4.094442 5.484705 19 S 5.120977 4.003469 2.784666 3.130343 4.478503 6 7 8 9 10 6 C 0.000000 7 H 4.768164 0.000000 8 H 2.159846 5.158677 0.000000 9 H 3.408277 3.250818 2.480003 0.000000 10 C 4.291133 1.113133 4.659970 2.717443 0.000000 11 C 3.806107 3.169299 5.390071 4.672189 2.890840 12 H 2.156273 5.038034 4.305144 4.976483 4.668762 13 H 1.088534 5.831683 2.485697 4.304551 5.379554 14 H 4.065252 4.272465 5.917509 5.558073 3.972728 15 H 4.437727 2.888999 5.926335 5.036866 3.013563 16 H 4.829264 1.755196 4.720748 2.408333 1.105792 17 O 4.667722 3.277572 5.973892 4.865557 2.736557 18 O 6.408338 2.582430 7.181697 5.297401 2.602445 19 S 5.317540 2.438329 6.071632 4.328291 1.842469 11 12 13 14 15 11 C 0.000000 12 H 2.736979 0.000000 13 H 4.681870 2.484636 0.000000 14 H 1.107752 2.445454 4.755056 0.000000 15 H 1.107006 3.401424 5.313490 1.802718 0.000000 16 H 3.954761 5.545995 5.897858 5.011804 4.115903 17 O 1.432626 3.849233 5.597241 1.998877 2.084287 18 O 3.359476 6.008643 7.459489 4.212549 3.119036 19 S 2.690375 5.085170 6.363165 3.571400 2.936110 16 17 18 19 16 H 0.000000 17 O 3.627525 0.000000 18 O 3.126655 2.573268 0.000000 19 S 2.414610 1.682918 1.464659 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.994779 -0.933351 -0.167696 2 6 0 -1.723452 -1.491508 -0.034886 3 6 0 -0.605101 -0.664951 0.174009 4 6 0 -0.779705 0.731029 0.230779 5 6 0 -2.060117 1.283997 0.091002 6 6 0 -3.165989 0.454951 -0.099623 7 1 0 0.977513 -1.321165 1.453500 8 1 0 -3.858397 -1.578553 -0.324049 9 1 0 -1.598278 -2.571342 -0.086037 10 6 0 0.739002 -1.261536 0.367857 11 6 0 0.426973 1.612346 0.387729 12 1 0 -2.191954 2.364843 0.130771 13 1 0 -4.160452 0.885687 -0.201690 14 1 0 0.234176 2.671634 0.127240 15 1 0 0.858154 1.564980 1.406208 16 1 0 0.793499 -2.307561 0.013405 17 8 0 1.414610 1.218084 -0.572243 18 8 0 3.165303 -0.330334 0.504412 19 16 0 2.080340 -0.324774 -0.479483 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4230605 0.6892220 0.5678095 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 341.1038383700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Exo_Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000264 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) = -0.789521240637E-01 A.U. after 14 cycles NFock= 13 Conv=0.10D-07 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000343762 0.000426436 -0.000072638 2 6 0.000576671 0.000262221 0.000089998 3 6 -0.000203302 -0.000353927 -0.000044349 4 6 -0.000479321 0.000179292 -0.000213093 5 6 0.000673569 0.000212056 0.000413500 6 6 -0.000211872 -0.000600581 -0.000112162 7 1 -0.000070464 0.000168565 -0.000187676 8 1 0.000067145 -0.000057194 0.000012483 9 1 -0.000043645 -0.000028643 -0.000009518 10 6 0.000271040 -0.000070780 0.000111525 11 6 -0.000081800 -0.000442997 0.000218386 12 1 -0.000021417 -0.000052916 -0.000039868 13 1 0.000053668 0.000061359 0.000049755 14 1 0.000074106 0.000284630 -0.000286833 15 1 -0.000143189 0.000122057 0.000129061 16 1 -0.000053294 0.000030503 -0.000169140 17 8 0.000537457 -0.000934793 0.000122780 18 8 0.000108400 0.000058061 0.000020602 19 16 -0.000709989 0.000736652 -0.000032814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000934793 RMS 0.000302260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000965659 RMS 0.000220348 Search for a local minimum. Step number 22 out of a maximum of 96 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 11 12 13 14 15 16 17 18 19 20 21 22 DE= -2.70D-05 DEPred=-5.81D-06 R= 4.65D+00 TightC=F SS= 1.41D+00 RLast= 5.53D-02 DXNew= 1.7351D+00 1.6594D-01 Trust test= 4.65D+00 RLast= 5.53D-02 DXMaxT set to 1.03D+00 ITU= 1 1 1 1 1 1 0 1 1 0 1 0 1 0 -1 1 1 1 1 0 ITU= -1 0 Eigenvalues --- 0.00412 0.01415 0.01527 0.01734 0.01896 Eigenvalues --- 0.01948 0.02023 0.02080 0.02180 0.02293 Eigenvalues --- 0.02577 0.05776 0.06151 0.07434 0.10344 Eigenvalues --- 0.10655 0.12517 0.14672 0.15421 0.16000 Eigenvalues --- 0.16009 0.16024 0.16885 0.19320 0.22003 Eigenvalues --- 0.22527 0.23657 0.24293 0.26240 0.29226 Eigenvalues --- 0.32826 0.34775 0.34776 0.34785 0.34973 Eigenvalues --- 0.35110 0.35518 0.36256 0.36530 0.37273 Eigenvalues --- 0.38435 0.40261 0.42797 0.45128 0.50367 Eigenvalues --- 0.51451 0.54030 0.79863 1.03047 1.05594 Eigenvalues --- 6.08722 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-5.59015386D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.14260 -1.41331 -0.24012 0.59739 -0.08656 Iteration 1 RMS(Cart)= 0.01332710 RMS(Int)= 0.00007367 Iteration 2 RMS(Cart)= 0.00008718 RMS(Int)= 0.00000240 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63578 0.00026 0.00071 -0.00005 0.00066 2.63644 R2 2.64651 -0.00028 -0.00073 -0.00042 -0.00115 2.64536 R3 2.05847 -0.00001 -0.00001 -0.00004 -0.00005 2.05842 R4 2.65743 -0.00044 -0.00030 -0.00039 -0.00069 2.65674 R5 2.05653 0.00002 -0.00011 0.00014 0.00003 2.05656 R6 2.66074 -0.00007 0.00008 0.00021 0.00029 2.66102 R7 2.80298 0.00003 -0.00044 0.00059 0.00015 2.80314 R8 2.64883 -0.00052 -0.00049 -0.00068 -0.00117 2.64767 R9 2.83926 -0.00025 0.00074 -0.00051 0.00023 2.83949 R10 2.63656 0.00033 0.00081 0.00006 0.00088 2.63744 R11 2.05901 -0.00005 -0.00005 -0.00011 -0.00016 2.05885 R12 2.05703 -0.00004 -0.00001 -0.00012 -0.00013 2.05690 R13 2.10352 -0.00019 0.00031 -0.00026 0.00005 2.10356 R14 2.08964 0.00000 0.00051 -0.00003 0.00048 2.09012 R15 2.09335 0.00034 -0.00073 0.00123 0.00050 2.09385 R16 2.09194 0.00009 0.00047 -0.00015 0.00032 2.09226 R17 2.70727 -0.00007 0.00032 -0.00002 0.00030 2.70757 R18 3.18025 -0.00097 -0.00669 0.00020 -0.00648 3.17377 R19 2.76780 0.00009 -0.00020 0.00035 0.00014 2.76795 A1 2.09844 -0.00002 -0.00007 -0.00014 -0.00021 2.09823 A2 2.09357 -0.00008 -0.00073 -0.00009 -0.00082 2.09275 A3 2.09118 0.00010 0.00080 0.00022 0.00103 2.09221 A4 2.09880 -0.00001 0.00074 0.00004 0.00078 2.09958 A5 2.09144 -0.00004 -0.00097 -0.00014 -0.00111 2.09033 A6 2.09293 0.00006 0.00023 0.00009 0.00032 2.09325 A7 2.08303 -0.00002 -0.00107 0.00010 -0.00098 2.08205 A8 2.09863 0.00020 -0.00187 -0.00038 -0.00225 2.09638 A9 2.10119 -0.00018 0.00287 0.00029 0.00316 2.10436 A10 2.09484 0.00021 0.00076 -0.00023 0.00053 2.09537 A11 2.07852 -0.00052 0.00127 0.00054 0.00181 2.08033 A12 2.10906 0.00031 -0.00192 -0.00033 -0.00225 2.10682 A13 2.09815 -0.00012 0.00002 0.00017 0.00018 2.09833 A14 2.09234 0.00010 0.00091 -0.00025 0.00066 2.09300 A15 2.09269 0.00002 -0.00093 0.00008 -0.00084 2.09185 A16 2.09299 -0.00004 -0.00039 0.00005 -0.00034 2.09265 A17 2.09369 0.00010 0.00098 0.00007 0.00105 2.09474 A18 2.09648 -0.00006 -0.00059 -0.00012 -0.00071 2.09577 A19 1.92109 -0.00012 -0.00084 -0.00099 -0.00183 1.91926 A20 1.96409 -0.00013 -0.00100 -0.00058 -0.00158 1.96252 A21 1.82491 0.00021 0.00013 0.00151 0.00165 1.82656 A22 1.97858 0.00020 -0.00034 0.00005 -0.00028 1.97829 A23 1.96474 0.00006 -0.00047 0.00033 -0.00014 1.96460 A24 1.89889 -0.00055 0.00038 0.00062 0.00100 1.89989 A25 1.90186 -0.00004 -0.00007 0.00028 0.00021 1.90207 A26 1.79833 0.00023 -0.00085 -0.00133 -0.00218 1.79615 A27 1.91367 0.00012 0.00141 -0.00010 0.00131 1.91498 A28 2.08068 -0.00072 0.00258 -0.00030 0.00228 2.08295 A29 1.91085 -0.00009 0.00235 -0.00077 0.00159 1.91244 D1 0.00474 0.00003 -0.00097 0.00094 -0.00003 0.00471 D2 3.13859 0.00005 0.00038 -0.00122 -0.00084 3.13776 D3 -3.13589 0.00000 -0.00070 0.00118 0.00048 -3.13541 D4 -0.00203 0.00002 0.00066 -0.00099 -0.00033 -0.00236 D5 0.00896 -0.00002 0.00135 -0.00033 0.00102 0.00998 D6 -3.13928 -0.00001 0.00144 0.00026 0.00170 -3.13758 D7 -3.13360 0.00001 0.00108 -0.00057 0.00051 -3.13309 D8 0.00135 0.00002 0.00117 0.00002 0.00119 0.00254 D9 -0.01384 0.00001 -0.00117 -0.00124 -0.00241 -0.01625 D10 3.10000 0.00012 -0.00391 -0.00088 -0.00479 3.09522 D11 3.13550 -0.00002 -0.00252 0.00093 -0.00159 3.13391 D12 -0.03384 0.00009 -0.00526 0.00128 -0.00397 -0.03782 D13 0.00938 -0.00005 0.00293 0.00094 0.00387 0.01325 D14 -3.09052 -0.00002 -0.00016 0.00143 0.00126 -3.08926 D15 -3.10443 -0.00016 0.00575 0.00059 0.00635 -3.09807 D16 0.07886 -0.00014 0.00265 0.00109 0.00374 0.08260 D17 -1.70796 -0.00012 0.01465 0.00190 0.01655 -1.69141 D18 0.31995 -0.00001 0.01367 0.00280 0.01647 0.33642 D19 1.40559 0.00000 0.01182 0.00226 0.01407 1.41966 D20 -2.84968 0.00011 0.01083 0.00315 0.01398 -2.83570 D21 0.00421 0.00005 -0.00258 -0.00034 -0.00293 0.00128 D22 -3.13674 0.00004 -0.00228 0.00040 -0.00188 -3.13862 D23 3.10336 0.00000 0.00066 -0.00082 -0.00017 3.10319 D24 -0.03758 -0.00001 0.00097 -0.00008 0.00088 -0.03671 D25 2.84586 -0.00034 -0.01212 -0.00331 -0.01542 2.83044 D26 -1.26849 -0.00019 -0.01286 -0.00262 -0.01548 -1.28397 D27 0.85631 -0.00039 -0.01112 -0.00209 -0.01321 0.84310 D28 -0.25368 -0.00030 -0.01531 -0.00281 -0.01812 -0.27181 D29 1.91515 -0.00016 -0.01606 -0.00212 -0.01818 1.89697 D30 -2.24323 -0.00036 -0.01432 -0.00160 -0.01591 -2.25915 D31 -0.01342 -0.00002 0.00043 0.00003 0.00046 -0.01295 D32 3.13484 -0.00003 0.00034 -0.00056 -0.00023 3.13461 D33 3.12753 -0.00001 0.00013 -0.00071 -0.00058 3.12695 D34 -0.00740 -0.00002 0.00003 -0.00131 -0.00128 -0.00868 D35 -1.10434 0.00007 -0.00137 -0.00081 -0.00219 -1.10653 D36 3.07423 -0.00003 -0.00071 -0.00046 -0.00117 3.07306 D37 1.05125 -0.00014 -0.00080 -0.00006 -0.00086 1.05040 D38 -1.44749 -0.00020 0.01389 0.00293 0.01683 -1.43066 Item Value Threshold Converged? Maximum Force 0.000966 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.063290 0.001800 NO RMS Displacement 0.013321 0.001200 NO Predicted change in Energy=-9.102457D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.888849 -1.099452 -0.252771 2 6 0 -1.607628 -1.556699 0.056776 3 6 0 -0.567473 -0.642349 0.298777 4 6 0 -0.828321 0.738315 0.205924 5 6 0 -2.116894 1.189388 -0.108953 6 6 0 -3.147106 0.274199 -0.330300 7 1 0 0.893257 -1.094263 1.791808 8 1 0 -3.691388 -1.813458 -0.433422 9 1 0 -1.415907 -2.626175 0.118642 10 6 0 0.778533 -1.131520 0.685205 11 6 0 0.299949 1.711908 0.398052 12 1 0 -2.315602 2.258054 -0.182958 13 1 0 -4.148772 0.627396 -0.568366 14 1 0 0.077839 2.724314 0.006379 15 1 0 0.612853 1.796025 1.456754 16 1 0 0.932464 -2.195096 0.423584 17 8 0 1.412356 1.295563 -0.403246 18 8 0 3.103910 -0.014088 1.024317 19 16 0 2.154899 -0.175688 -0.079635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395142 0.000000 3 C 2.429389 1.405888 0.000000 4 C 2.798850 2.428302 1.408154 0.000000 5 C 2.419790 2.797823 2.433559 1.401084 0.000000 6 C 1.399866 2.423222 2.808968 2.424810 1.395672 7 H 4.299378 3.078735 2.137077 2.972742 4.229535 8 H 1.089270 2.155986 3.415619 3.888118 3.406082 9 H 2.153692 1.088285 2.165144 3.416528 3.886091 10 C 3.785566 2.503889 1.483357 2.511568 3.794839 11 C 4.300668 3.799883 2.510937 1.502594 2.524126 12 H 3.406806 3.887291 3.420579 2.161676 1.089499 13 H 2.160789 3.408589 3.897421 3.411338 2.157643 14 H 4.846605 4.601131 3.440399 2.192062 2.680700 15 H 4.854707 4.258079 2.946142 2.181813 3.204835 16 H 4.032410 2.644650 2.162502 3.428213 4.586602 17 O 4.925353 4.179392 2.857983 2.387937 3.543090 18 O 6.222711 5.051176 3.794757 4.086357 5.476263 19 S 5.130566 4.010288 2.787881 3.133136 4.484697 6 7 8 9 10 6 C 0.000000 7 H 4.764510 0.000000 8 H 2.159905 5.146636 0.000000 9 H 3.407458 3.237047 2.478528 0.000000 10 C 4.291612 1.113158 4.657956 2.714875 0.000000 11 C 3.805218 3.188913 5.389835 4.673456 2.897686 12 H 2.156104 5.043263 4.304965 4.975551 4.670823 13 H 1.088466 5.827227 2.487001 4.304213 5.379921 14 H 4.064072 4.293506 5.915393 5.556223 3.977341 15 H 4.432472 2.923123 5.926857 5.046014 3.032039 16 H 4.827904 1.756533 4.718063 2.407003 1.106044 17 O 4.673028 3.286182 5.976213 4.863277 2.734445 18 O 6.402601 2.577365 7.179054 5.298300 2.602121 19 S 5.326958 2.436764 6.081655 4.335303 1.842004 11 12 13 14 15 11 C 0.000000 12 H 2.734402 0.000000 13 H 4.679877 2.483565 0.000000 14 H 1.108019 2.445773 4.753066 0.000000 15 H 1.107175 3.387917 5.304704 1.803206 0.000000 16 H 3.957956 5.545122 5.896557 5.010494 4.135050 17 O 1.432785 3.856499 5.603557 1.997514 2.085490 18 O 3.351637 5.999271 7.453156 4.206204 3.109481 19 S 2.689246 5.091086 6.373387 3.568136 2.937014 16 17 18 19 16 H 0.000000 17 O 3.619205 0.000000 18 O 3.135738 2.571863 0.000000 19 S 2.413625 1.679486 1.464735 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997847 -0.930876 -0.162137 2 6 0 -1.725435 -1.489837 -0.039862 3 6 0 -0.605189 -0.665293 0.164338 4 6 0 -0.779041 0.730803 0.224237 5 6 0 -2.059736 1.284570 0.096962 6 6 0 -3.167984 0.456632 -0.087984 7 1 0 0.971225 -1.342789 1.438316 8 1 0 -3.862123 -1.576119 -0.314443 9 1 0 -1.602086 -2.569699 -0.095058 10 6 0 0.737455 -1.267129 0.352614 11 6 0 0.427388 1.613837 0.374468 12 1 0 -2.191359 2.365197 0.140855 13 1 0 -4.162639 0.888999 -0.180061 14 1 0 0.234985 2.670350 0.101580 15 1 0 0.855884 1.577733 1.394725 16 1 0 0.789401 -2.307940 -0.017991 17 8 0 1.417288 1.211772 -0.580159 18 8 0 3.156863 -0.325279 0.527015 19 16 0 2.087240 -0.324619 -0.473662 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4250661 0.6887411 0.5674576 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 341.1116322614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Exo_Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000171 0.000274 0.000198 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) = -0.789661034629E-01 A.U. after 16 cycles NFock= 15 Conv=0.39D-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 -0.000190914 0.000143244 -0.000046810 2 6 0.000272485 0.000070673 0.000057450 3 6 -0.000179985 -0.000250840 -0.000062434 4 6 0.000072471 0.000286021 0.000052749 5 6 0.000163552 0.000107829 0.000090505 6 6 -0.000139002 -0.000211901 -0.000034499 7 1 -0.000064194 0.000092964 -0.000113237 8 1 0.000019359 -0.000022597 -0.000007710 9 1 -0.000006879 -0.000043106 -0.000000082 10 6 0.000266705 -0.000068309 0.000120663 11 6 -0.000094730 -0.000416669 0.000164456 12 1 -0.000007993 0.000002171 -0.000020519 13 1 0.000016100 0.000021146 0.000016974 14 1 -0.000018149 0.000241509 -0.000167810 15 1 -0.000049606 0.000021842 -0.000024073 16 1 -0.000034851 0.000102483 -0.000078092 17 8 0.000123912 -0.000064346 0.000038822 18 8 0.000149111 0.000060329 0.000129004 19 16 -0.000297390 -0.000072441 -0.000115358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416669 RMS 0.000135809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000372984 RMS 0.000113348 Search for a local minimum. Step number 23 out of a maximum of 96 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 12 13 14 15 16 17 18 19 20 21 22 23 DE= -1.40D-05 DEPred=-9.10D-06 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 5.51D-02 DXNew= 1.7351D+00 1.6528D-01 Trust test= 1.54D+00 RLast= 5.51D-02 DXMaxT set to 1.03D+00 ITU= 1 1 1 1 1 1 1 0 1 1 0 1 0 1 0 -1 1 1 1 1 ITU= 0 -1 0 Eigenvalues --- 0.00399 0.01147 0.01526 0.01725 0.01885 Eigenvalues --- 0.01946 0.02022 0.02077 0.02167 0.02281 Eigenvalues --- 0.02522 0.05672 0.06166 0.07471 0.10092 Eigenvalues --- 0.10571 0.12678 0.14712 0.15646 0.16000 Eigenvalues --- 0.16005 0.16041 0.16878 0.19169 0.22001 Eigenvalues --- 0.22528 0.23582 0.24341 0.26842 0.29054 Eigenvalues --- 0.32538 0.34775 0.34780 0.34860 0.34990 Eigenvalues --- 0.35110 0.35509 0.36272 0.36554 0.37698 Eigenvalues --- 0.38493 0.39399 0.42199 0.45539 0.47053 Eigenvalues --- 0.50573 0.53550 0.78821 1.03441 1.05983 Eigenvalues --- 5.85813 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.00340795D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32731 -0.40762 -0.19694 0.41599 -0.13874 Iteration 1 RMS(Cart)= 0.00168757 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63644 0.00020 0.00038 0.00025 0.00063 2.63706 R2 2.64536 -0.00003 -0.00042 -0.00004 -0.00046 2.64490 R3 2.05842 0.00000 -0.00001 0.00001 0.00000 2.05843 R4 2.65674 -0.00015 -0.00040 -0.00017 -0.00058 2.65617 R5 2.05656 0.00004 0.00006 0.00007 0.00013 2.05669 R6 2.66102 0.00001 0.00043 0.00009 0.00052 2.66155 R7 2.80314 0.00009 0.00005 0.00017 0.00022 2.80336 R8 2.64767 -0.00006 -0.00055 0.00027 -0.00028 2.64739 R9 2.83949 -0.00029 -0.00007 -0.00024 -0.00031 2.83918 R10 2.63744 0.00020 0.00047 0.00020 0.00067 2.63811 R11 2.05885 0.00000 -0.00007 0.00006 -0.00001 2.05884 R12 2.05690 -0.00001 -0.00006 0.00002 -0.00004 2.05686 R13 2.10356 -0.00012 -0.00021 -0.00014 -0.00034 2.10322 R14 2.09012 -0.00008 0.00004 -0.00017 -0.00012 2.09000 R15 2.09385 0.00028 0.00051 0.00044 0.00095 2.09480 R16 2.09226 -0.00004 0.00003 -0.00016 -0.00014 2.09212 R17 2.70757 -0.00003 0.00015 -0.00009 0.00006 2.70763 R18 3.17377 -0.00005 -0.00146 0.00031 -0.00115 3.17262 R19 2.76795 0.00020 0.00003 0.00023 0.00026 2.76821 A1 2.09823 0.00000 -0.00001 -0.00002 -0.00003 2.09820 A2 2.09275 -0.00003 -0.00037 -0.00003 -0.00040 2.09234 A3 2.09221 0.00003 0.00038 0.00005 0.00043 2.09264 A4 2.09958 -0.00004 0.00010 0.00001 0.00011 2.09969 A5 2.09033 0.00000 -0.00033 -0.00003 -0.00037 2.08996 A6 2.09325 0.00003 0.00023 0.00003 0.00026 2.09350 A7 2.08205 0.00004 -0.00021 0.00017 -0.00004 2.08201 A8 2.09638 0.00021 0.00008 -0.00004 0.00004 2.09642 A9 2.10436 -0.00025 0.00013 -0.00015 -0.00002 2.10433 A10 2.09537 0.00007 0.00020 -0.00020 0.00000 2.09537 A11 2.08033 -0.00037 0.00002 0.00011 0.00013 2.08045 A12 2.10682 0.00030 -0.00019 0.00008 -0.00011 2.10671 A13 2.09833 -0.00007 -0.00008 0.00006 -0.00001 2.09832 A14 2.09300 0.00005 0.00028 0.00005 0.00033 2.09333 A15 2.09185 0.00002 -0.00020 -0.00011 -0.00031 2.09154 A16 2.09265 -0.00001 -0.00002 -0.00003 -0.00005 2.09261 A17 2.09474 0.00003 0.00036 0.00007 0.00043 2.09517 A18 2.09577 -0.00002 -0.00033 -0.00005 -0.00038 2.09539 A19 1.91926 -0.00011 -0.00046 -0.00039 -0.00086 1.91840 A20 1.96252 -0.00006 -0.00027 -0.00049 -0.00076 1.96176 A21 1.82656 0.00013 0.00074 0.00054 0.00128 1.82784 A22 1.97829 0.00012 0.00015 -0.00038 -0.00023 1.97806 A23 1.96460 0.00003 0.00002 -0.00001 0.00001 1.96461 A24 1.89989 -0.00033 0.00042 0.00030 0.00072 1.90062 A25 1.90207 -0.00001 0.00002 0.00009 0.00010 1.90217 A26 1.79615 0.00013 -0.00115 0.00001 -0.00113 1.79502 A27 1.91498 0.00007 0.00046 0.00000 0.00046 1.91544 A28 2.08295 -0.00032 0.00098 -0.00002 0.00095 2.08391 A29 1.91244 -0.00009 0.00011 -0.00029 -0.00018 1.91226 D1 0.00471 0.00001 0.00010 -0.00046 -0.00036 0.00435 D2 3.13776 0.00002 -0.00041 0.00023 -0.00018 3.13758 D3 -3.13541 -0.00001 0.00025 -0.00063 -0.00038 -3.13579 D4 -0.00236 0.00000 -0.00026 0.00006 -0.00020 -0.00256 D5 0.00998 0.00000 0.00032 0.00029 0.00061 0.01059 D6 -3.13758 -0.00001 0.00053 0.00013 0.00066 -3.13692 D7 -3.13309 0.00001 0.00018 0.00046 0.00064 -3.13245 D8 0.00254 0.00001 0.00039 0.00030 0.00069 0.00322 D9 -0.01625 0.00000 -0.00096 0.00057 -0.00039 -0.01664 D10 3.09522 0.00004 -0.00111 0.00000 -0.00112 3.09410 D11 3.13391 -0.00001 -0.00045 -0.00013 -0.00057 3.13333 D12 -0.03782 0.00003 -0.00060 -0.00070 -0.00130 -0.03912 D13 0.01325 -0.00002 0.00141 -0.00052 0.00089 0.01414 D14 -3.08926 0.00001 0.00047 -0.00024 0.00023 -3.08904 D15 -3.09807 -0.00006 0.00157 0.00006 0.00162 -3.09645 D16 0.08260 -0.00004 0.00063 0.00033 0.00096 0.08356 D17 -1.69141 -0.00004 0.00083 0.00035 0.00119 -1.69022 D18 0.33642 0.00001 0.00130 0.00047 0.00177 0.33819 D19 1.41966 0.00000 0.00067 -0.00022 0.00045 1.42011 D20 -2.83570 0.00005 0.00114 -0.00010 0.00103 -2.83466 D21 0.00128 0.00003 -0.00100 0.00036 -0.00065 0.00064 D22 -3.13862 0.00003 -0.00040 0.00023 -0.00017 -3.13879 D23 3.10319 -0.00002 -0.00004 0.00008 0.00004 3.10323 D24 -0.03671 -0.00002 0.00056 -0.00005 0.00051 -0.03620 D25 2.83044 -0.00014 -0.00294 -0.00067 -0.00361 2.82683 D26 -1.28397 -0.00004 -0.00278 -0.00086 -0.00364 -1.28761 D27 0.84310 -0.00016 -0.00188 -0.00065 -0.00254 0.84057 D28 -0.27181 -0.00011 -0.00390 -0.00038 -0.00428 -0.27609 D29 1.89697 0.00000 -0.00374 -0.00058 -0.00431 1.89266 D30 -2.25915 -0.00013 -0.00284 -0.00037 -0.00321 -2.26235 D31 -0.01295 -0.00001 0.00013 -0.00024 -0.00011 -0.01306 D32 3.13461 -0.00001 -0.00008 -0.00008 -0.00016 3.13445 D33 3.12695 -0.00001 -0.00047 -0.00011 -0.00058 3.12637 D34 -0.00868 -0.00001 -0.00068 0.00005 -0.00063 -0.00931 D35 -1.10653 0.00010 0.00120 0.00070 0.00190 -1.10463 D36 3.07306 0.00005 0.00144 0.00099 0.00243 3.07550 D37 1.05040 -0.00003 0.00181 0.00088 0.00270 1.05309 D38 -1.43066 -0.00010 -0.00067 -0.00048 -0.00115 -1.43181 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.008078 0.001800 NO RMS Displacement 0.001688 0.001200 NO Predicted change in Energy=-9.387032D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.888917 -1.099360 -0.252669 2 6 0 -1.607161 -1.556643 0.056106 3 6 0 -0.567164 -0.642546 0.297968 4 6 0 -0.828124 0.738399 0.205400 5 6 0 -2.116899 1.189471 -0.107998 6 6 0 -3.147460 0.274054 -0.329009 7 1 0 0.891943 -1.094903 1.791511 8 1 0 -3.691068 -1.813756 -0.433521 9 1 0 -1.415561 -2.626257 0.117144 10 6 0 0.778816 -1.131740 0.684912 11 6 0 0.299977 1.712021 0.397078 12 1 0 -2.316030 2.258074 -0.181689 13 1 0 -4.149267 0.627659 -0.565774 14 1 0 0.078598 2.723853 0.002104 15 1 0 0.610902 1.798821 1.456072 16 1 0 0.932571 -2.194905 0.421795 17 8 0 1.413814 1.294832 -0.401844 18 8 0 3.103744 -0.014572 1.026848 19 16 0 2.155405 -0.176125 -0.077870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395474 0.000000 3 C 2.429489 1.405583 0.000000 4 C 2.798938 2.428251 1.408430 0.000000 5 C 2.419853 2.797839 2.433675 1.400937 0.000000 6 C 1.399621 2.423280 2.809125 2.424980 1.396026 7 H 4.298092 3.077394 2.136420 2.972436 4.228431 8 H 1.089273 2.156040 3.415492 3.888208 3.406368 9 H 2.153823 1.088353 2.165083 3.416691 3.886173 10 C 3.785811 2.503762 1.483475 2.511893 3.794982 11 C 4.300591 3.799684 2.511123 1.502429 2.523778 12 H 3.406699 3.887300 3.420847 2.161739 1.089493 13 H 2.160813 3.408843 3.897555 3.411299 2.157709 14 H 4.846443 4.600798 3.440521 2.192146 2.680794 15 H 4.854686 4.258972 2.947764 2.181621 3.202892 16 H 4.032231 2.644115 2.162026 3.427994 4.586278 17 O 4.926247 4.179344 2.857874 2.388441 3.544487 18 O 6.223015 5.051035 3.794889 4.086726 5.476560 19 S 5.131091 4.010072 2.787684 3.133375 4.485348 6 7 8 9 10 6 C 0.000000 7 H 4.763132 0.000000 8 H 2.159950 5.145046 0.000000 9 H 3.407394 3.236221 2.478169 0.000000 10 C 4.291845 1.112977 4.657885 2.715001 0.000000 11 C 3.805230 3.189622 5.389753 4.673552 2.898122 12 H 2.156227 5.042526 4.305107 4.975624 4.671178 13 H 1.088444 5.825617 2.487558 4.304358 5.380120 14 H 4.064308 4.294928 5.915238 5.556026 3.977704 15 H 4.431333 2.926627 5.926906 5.047831 3.034975 16 H 4.827641 1.757207 4.717507 2.406782 1.105979 17 O 4.674668 3.285421 5.976968 4.863091 2.733590 18 O 6.403062 2.577575 7.179081 5.298356 2.601976 19 S 5.327862 2.436201 6.081904 4.335086 1.841204 11 12 13 14 15 11 C 0.000000 12 H 2.734345 0.000000 13 H 4.679605 2.483250 0.000000 14 H 1.108520 2.446421 4.753036 0.000000 15 H 1.107103 3.385277 5.302706 1.803622 0.000000 16 H 3.957884 5.544963 5.896374 5.009949 4.138000 17 O 1.432814 3.858503 5.605343 1.997017 2.085791 18 O 3.352438 5.999953 7.453528 4.207205 3.112377 19 S 2.689476 5.092135 6.374402 3.567828 2.939197 16 17 18 19 16 H 0.000000 17 O 3.617767 0.000000 18 O 3.135910 2.571296 0.000000 19 S 2.412562 1.678878 1.464872 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998071 -0.931036 -0.161743 2 6 0 -1.725103 -1.489771 -0.040436 3 6 0 -0.605130 -0.665243 0.163230 4 6 0 -0.779245 0.731097 0.223197 5 6 0 -2.060093 1.284511 0.097552 6 6 0 -3.168579 0.456129 -0.086652 7 1 0 0.970055 -1.342633 1.437680 8 1 0 -3.861941 -1.576833 -0.314021 9 1 0 -1.601818 -2.569677 -0.096255 10 6 0 0.737670 -1.266906 0.351872 11 6 0 0.426866 1.614427 0.372582 12 1 0 -2.192263 2.365061 0.141603 13 1 0 -4.163292 0.888615 -0.177279 14 1 0 0.234582 2.670557 0.096117 15 1 0 0.853822 1.581351 1.393509 16 1 0 0.789395 -2.307223 -0.019956 17 8 0 1.418250 1.211169 -0.580044 18 8 0 3.156805 -0.325157 0.528418 19 16 0 2.087571 -0.324785 -0.472875 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255504 0.6886429 0.5673608 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 341.1085072570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Exo_Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000104 0.000032 -0.000026 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) = -0.789675534658E-01 A.U. after 11 cycles NFock= 10 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 -0.000035261 0.000045695 -0.000008076 2 6 0.000062465 0.000017727 -0.000018563 3 6 -0.000157149 -0.000046835 -0.000036285 4 6 0.000034559 0.000148151 0.000063535 5 6 0.000050159 -0.000036847 0.000011356 6 6 0.000002920 -0.000046545 0.000000702 7 1 -0.000015145 0.000026003 -0.000007679 8 1 0.000007952 -0.000001715 0.000001296 9 1 -0.000008373 -0.000010049 0.000009063 10 6 0.000007844 -0.000103020 0.000060216 11 6 -0.000055751 -0.000145721 0.000018925 12 1 0.000002900 -0.000003540 -0.000001753 13 1 0.000007377 0.000003842 0.000006284 14 1 -0.000015593 0.000077081 -0.000049589 15 1 0.000001559 -0.000003594 -0.000028860 16 1 -0.000007411 0.000016042 -0.000006973 17 8 -0.000030094 0.000101471 0.000015448 18 8 0.000083604 0.000026073 0.000077227 19 16 0.000063436 -0.000064218 -0.000106274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157149 RMS 0.000053690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000362592 RMS 0.000082570 Search for a local minimum. Step number 24 out of a maximum of 96 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 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -1.45D-06 DEPred=-9.39D-07 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-02 DXNew= 1.7351D+00 3.3766D-02 Trust test= 1.54D+00 RLast= 1.13D-02 DXMaxT set to 1.03D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 0 1 0 1 0 -1 1 1 1 ITU= 1 0 -1 0 Eigenvalues --- 0.00357 0.01059 0.01536 0.01723 0.01887 Eigenvalues --- 0.01936 0.02031 0.02075 0.02155 0.02264 Eigenvalues --- 0.02472 0.05632 0.06162 0.07266 0.10256 Eigenvalues --- 0.10578 0.12155 0.14841 0.15759 0.15997 Eigenvalues --- 0.16001 0.16040 0.16938 0.18568 0.21999 Eigenvalues --- 0.22527 0.23616 0.24429 0.26866 0.28018 Eigenvalues --- 0.32333 0.34596 0.34775 0.34810 0.34874 Eigenvalues --- 0.35022 0.35144 0.35554 0.36629 0.36958 Eigenvalues --- 0.37904 0.38772 0.41426 0.45622 0.47899 Eigenvalues --- 0.50552 0.53276 0.80035 1.02491 1.04401 Eigenvalues --- 6.44326 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-3.28744512D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04081 0.17570 -0.49138 0.35521 -0.08034 Iteration 1 RMS(Cart)= 0.00042881 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63706 -0.00001 0.00005 0.00011 0.00016 2.63723 R2 2.64490 -0.00007 -0.00018 0.00001 -0.00018 2.64472 R3 2.05843 0.00000 -0.00001 0.00000 -0.00001 2.05842 R4 2.65617 -0.00003 -0.00023 0.00002 -0.00021 2.65596 R5 2.05669 0.00001 0.00004 0.00001 0.00005 2.05674 R6 2.66155 0.00010 0.00004 0.00019 0.00023 2.66178 R7 2.80336 0.00002 0.00009 0.00012 0.00021 2.80357 R8 2.64739 -0.00004 -0.00025 0.00007 -0.00018 2.64721 R9 2.83918 0.00002 -0.00019 -0.00006 -0.00026 2.83892 R10 2.63811 0.00000 0.00008 0.00007 0.00015 2.63826 R11 2.05884 0.00000 -0.00003 0.00003 -0.00001 2.05883 R12 2.05686 -0.00001 -0.00004 0.00002 -0.00002 2.05684 R13 2.10322 -0.00001 -0.00014 0.00001 -0.00013 2.10310 R14 2.09000 -0.00001 -0.00005 -0.00004 -0.00009 2.08991 R15 2.09480 0.00009 0.00039 0.00007 0.00046 2.09526 R16 2.09212 -0.00003 -0.00008 -0.00001 -0.00009 2.09203 R17 2.70763 0.00008 -0.00003 0.00000 -0.00003 2.70760 R18 3.17262 0.00009 0.00015 0.00010 0.00025 3.17287 R19 2.76821 0.00012 0.00009 0.00007 0.00015 2.76836 A1 2.09820 -0.00002 -0.00002 -0.00002 -0.00004 2.09816 A2 2.09234 0.00000 -0.00006 -0.00005 -0.00011 2.09223 A3 2.09264 0.00002 0.00008 0.00007 0.00015 2.09279 A4 2.09969 0.00001 -0.00001 -0.00002 -0.00003 2.09966 A5 2.08996 -0.00001 -0.00004 -0.00006 -0.00011 2.08986 A6 2.09350 0.00000 0.00005 0.00008 0.00013 2.09364 A7 2.08201 0.00003 0.00004 0.00008 0.00012 2.08213 A8 2.09642 -0.00010 0.00007 -0.00001 0.00006 2.09649 A9 2.10433 0.00006 -0.00011 -0.00007 -0.00019 2.10415 A10 2.09537 -0.00010 -0.00002 -0.00014 -0.00016 2.09522 A11 2.08045 0.00029 -0.00002 0.00013 0.00011 2.08057 A12 2.10671 -0.00019 0.00004 0.00000 0.00004 2.10675 A13 2.09832 0.00007 0.00000 0.00008 0.00007 2.09839 A14 2.09333 -0.00003 -0.00001 0.00003 0.00002 2.09335 A15 2.09154 -0.00003 0.00001 -0.00011 -0.00010 2.09144 A16 2.09261 0.00001 0.00001 0.00001 0.00003 2.09264 A17 2.09517 0.00000 0.00005 0.00006 0.00011 2.09529 A18 2.09539 -0.00001 -0.00006 -0.00008 -0.00014 2.09525 A19 1.91840 -0.00003 -0.00020 -0.00006 -0.00026 1.91814 A20 1.96176 -0.00001 -0.00019 0.00012 -0.00008 1.96168 A21 1.82784 0.00003 0.00046 0.00012 0.00058 1.82842 A22 1.97806 -0.00013 -0.00002 -0.00008 -0.00010 1.97796 A23 1.96461 -0.00002 -0.00001 0.00011 0.00010 1.96472 A24 1.90062 0.00036 0.00020 0.00020 0.00040 1.90102 A25 1.90217 0.00003 0.00005 0.00000 0.00005 1.90222 A26 1.79502 -0.00016 -0.00032 -0.00009 -0.00041 1.79460 A27 1.91544 -0.00009 0.00008 -0.00017 -0.00009 1.91536 A28 2.08391 0.00036 -0.00002 0.00015 0.00013 2.08404 A29 1.91226 -0.00003 -0.00026 0.00000 -0.00026 1.91199 D1 0.00435 0.00000 0.00015 -0.00016 -0.00001 0.00434 D2 3.13758 -0.00002 -0.00030 0.00005 -0.00025 3.13733 D3 -3.13579 0.00000 0.00021 -0.00017 0.00004 -3.13575 D4 -0.00256 -0.00001 -0.00024 0.00004 -0.00020 -0.00276 D5 0.01059 0.00001 -0.00004 0.00027 0.00023 0.01082 D6 -3.13692 0.00001 0.00013 0.00009 0.00022 -3.13670 D7 -3.13245 0.00000 -0.00011 0.00029 0.00018 -3.13227 D8 0.00322 0.00000 0.00006 0.00010 0.00017 0.00339 D9 -0.01664 -0.00001 -0.00021 -0.00005 -0.00026 -0.01690 D10 3.09410 -0.00003 -0.00031 -0.00007 -0.00038 3.09371 D11 3.13333 0.00001 0.00024 -0.00026 -0.00002 3.13331 D12 -0.03912 -0.00001 0.00014 -0.00029 -0.00014 -0.03926 D13 0.01414 0.00002 0.00017 0.00014 0.00031 0.01446 D14 -3.08904 0.00002 0.00017 0.00040 0.00057 -3.08847 D15 -3.09645 0.00004 0.00027 0.00017 0.00043 -3.09602 D16 0.08356 0.00004 0.00026 0.00042 0.00068 0.08424 D17 -1.69022 0.00000 -0.00046 -0.00002 -0.00048 -1.69070 D18 0.33819 0.00001 -0.00013 0.00016 0.00002 0.33821 D19 1.42011 -0.00002 -0.00056 -0.00004 -0.00060 1.41952 D20 -2.83466 -0.00001 -0.00023 0.00014 -0.00010 -2.83476 D21 0.00064 -0.00001 -0.00007 -0.00003 -0.00010 0.00054 D22 -3.13879 -0.00001 0.00010 -0.00009 0.00001 -3.13878 D23 3.10323 0.00000 -0.00006 -0.00029 -0.00035 3.10288 D24 -0.03620 0.00000 0.00010 -0.00034 -0.00024 -0.03644 D25 2.82683 0.00005 -0.00035 -0.00059 -0.00095 2.82589 D26 -1.28761 -0.00003 -0.00031 -0.00056 -0.00087 -1.28848 D27 0.84057 0.00009 -0.00007 -0.00056 -0.00063 0.83993 D28 -0.27609 0.00004 -0.00036 -0.00033 -0.00069 -0.27678 D29 1.89266 -0.00004 -0.00031 -0.00030 -0.00062 1.89204 D30 -2.26235 0.00009 -0.00007 -0.00030 -0.00037 -2.26273 D31 -0.01306 0.00000 0.00000 -0.00018 -0.00018 -0.01324 D32 3.13445 0.00000 -0.00017 0.00001 -0.00016 3.13428 D33 3.12637 0.00000 -0.00016 -0.00012 -0.00029 3.12608 D34 -0.00931 0.00000 -0.00034 0.00006 -0.00027 -0.00958 D35 -1.10463 -0.00014 0.00024 0.00016 0.00040 -1.10423 D36 3.07550 -0.00007 0.00034 0.00021 0.00055 3.07605 D37 1.05309 0.00001 0.00042 0.00032 0.00074 1.05383 D38 -1.43181 -0.00004 -0.00077 0.00039 -0.00037 -1.43218 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.001929 0.001800 NO RMS Displacement 0.000429 0.001200 YES Predicted change in Energy=-1.843761D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.888984 -1.099345 -0.252901 2 6 0 -1.607124 -1.556715 0.055709 3 6 0 -0.567275 -0.642703 0.297886 4 6 0 -0.828121 0.738403 0.205558 5 6 0 -2.116875 1.189421 -0.107575 6 6 0 -3.147524 0.274004 -0.328683 7 1 0 0.891510 -1.094536 1.791697 8 1 0 -3.691031 -1.813795 -0.433963 9 1 0 -1.415631 -2.626387 0.116532 10 6 0 0.778747 -1.131869 0.685144 11 6 0 0.299969 1.711903 0.396858 12 1 0 -2.316087 2.258013 -0.181129 13 1 0 -4.149331 0.627810 -0.565094 14 1 0 0.078667 2.723705 0.001084 15 1 0 0.610787 1.799342 1.455778 16 1 0 0.932564 -2.194956 0.421944 17 8 0 1.414071 1.294753 -0.401689 18 8 0 3.104062 -0.014357 1.027090 19 16 0 2.155726 -0.176315 -0.077678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395561 0.000000 3 C 2.429449 1.405473 0.000000 4 C 2.799046 2.428346 1.408553 0.000000 5 C 2.419860 2.797815 2.433586 1.400841 0.000000 6 C 1.399527 2.423246 2.809026 2.425017 1.396107 7 H 4.297968 3.077407 2.136276 2.971975 4.227774 8 H 1.089267 2.156047 3.415394 3.888311 3.406435 9 H 2.153858 1.088378 2.165086 3.416856 3.886174 10 C 3.785926 2.503810 1.483586 2.511961 3.794920 11 C 4.300550 3.799639 2.511191 1.502294 2.523604 12 H 3.406643 3.887270 3.420812 2.161662 1.089489 13 H 2.160789 3.408865 3.897444 3.411242 2.157686 14 H 4.846357 4.600747 3.440645 2.192145 2.680717 15 H 4.854932 4.259394 2.948241 2.181536 3.202533 16 H 4.032369 2.644144 2.162035 3.428037 4.586227 17 O 4.926472 4.179438 2.858124 2.388661 3.544740 18 O 6.223517 5.051507 3.795427 4.087007 5.476745 19 S 5.131450 4.010279 2.788064 3.133732 4.485672 6 7 8 9 10 6 C 0.000000 7 H 4.762637 0.000000 8 H 2.159951 5.144957 0.000000 9 H 3.407335 3.236610 2.478063 0.000000 10 C 4.291845 1.112911 4.657934 2.715179 0.000000 11 C 3.805151 3.189295 5.389703 4.673610 2.898168 12 H 2.156236 5.041855 4.305116 4.975619 4.671159 13 H 1.088433 5.825034 2.487704 4.304361 5.380105 14 H 4.064246 4.294878 5.915133 5.556054 3.977877 15 H 4.431237 2.926803 5.927185 5.048467 3.035471 16 H 4.827662 1.757508 4.717573 2.406954 1.105933 17 O 4.674977 3.285227 5.977139 4.863240 2.733740 18 O 6.403405 2.578138 7.179551 5.299004 2.602469 19 S 5.328251 2.436378 6.082175 4.335339 1.841481 11 12 13 14 15 11 C 0.000000 12 H 2.734238 0.000000 13 H 4.679411 2.483098 0.000000 14 H 1.108763 2.446409 4.752821 0.000000 15 H 1.107053 3.384736 5.302371 1.803812 0.000000 16 H 3.957823 5.544941 5.896432 5.009940 4.138450 17 O 1.432800 3.858834 5.605619 1.996857 2.085680 18 O 3.352626 6.000123 7.453800 4.207457 3.112828 19 S 2.689681 5.092521 6.374789 3.567982 2.939651 16 17 18 19 16 H 0.000000 17 O 3.617774 0.000000 18 O 3.136339 2.571234 0.000000 19 S 2.412605 1.679010 1.464952 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998254 -0.930943 -0.161894 2 6 0 -1.725206 -1.489743 -0.040725 3 6 0 -0.605349 -0.665302 0.163163 4 6 0 -0.779312 0.731176 0.223224 5 6 0 -2.060115 1.284498 0.097789 6 6 0 -3.168701 0.456112 -0.086402 7 1 0 0.969594 -1.342045 1.438015 8 1 0 -3.862051 -1.576794 -0.314320 9 1 0 -1.602056 -2.569685 -0.096637 10 6 0 0.737530 -1.266952 0.352162 11 6 0 0.426743 1.614436 0.372119 12 1 0 -2.192349 2.365033 0.141872 13 1 0 -4.163364 0.888757 -0.176694 14 1 0 0.234447 2.670579 0.094741 15 1 0 0.853640 1.582114 1.393040 16 1 0 0.789306 -2.307226 -0.019639 17 8 0 1.418421 1.211062 -0.580130 18 8 0 3.157076 -0.324869 0.528580 19 16 0 2.087802 -0.324998 -0.472787 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255609 0.6885530 0.5673008 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 341.1012311848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Exo_Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000041 0.000007 0.000005 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) = -0.789677675432E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-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 -0.000002683 0.000010445 0.000002722 2 6 0.000015227 0.000000065 -0.000008803 3 6 -0.000043504 0.000011766 -0.000017880 4 6 0.000027553 0.000014944 0.000028731 5 6 -0.000000181 -0.000028445 -0.000006288 6 6 0.000012280 -0.000003421 0.000001181 7 1 0.000004617 0.000004380 0.000005845 8 1 0.000002116 0.000002326 0.000000171 9 1 -0.000002750 0.000004175 0.000002911 10 6 0.000013184 -0.000016025 -0.000022525 11 6 -0.000004239 -0.000001504 -0.000018556 12 1 -0.000001705 0.000002477 0.000002276 13 1 -0.000000607 0.000000056 0.000000779 14 1 -0.000008090 -0.000005117 0.000002178 15 1 0.000003091 -0.000001329 -0.000005904 16 1 -0.000004868 0.000004325 0.000014542 17 8 -0.000023701 0.000036745 0.000002382 18 8 0.000015948 -0.000003601 0.000014927 19 16 -0.000001687 -0.000032264 0.000001313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043504 RMS 0.000013822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000040856 RMS 0.000008973 Search for a local minimum. Step number 25 out of a maximum of 96 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -2.14D-07 DEPred=-1.84D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 2.91D-03 DXMaxT set to 1.03D+00 ITU= 0 1 1 1 1 1 1 1 1 0 1 1 0 1 0 1 0 -1 1 1 ITU= 1 1 0 -1 0 Eigenvalues --- 0.00369 0.01024 0.01542 0.01718 0.01892 Eigenvalues --- 0.01909 0.02031 0.02073 0.02153 0.02234 Eigenvalues --- 0.02445 0.05688 0.06186 0.07323 0.10202 Eigenvalues --- 0.10676 0.11949 0.14076 0.14907 0.15999 Eigenvalues --- 0.16003 0.16016 0.16950 0.18362 0.22002 Eigenvalues --- 0.22515 0.23186 0.24302 0.26517 0.28050 Eigenvalues --- 0.32742 0.33228 0.34779 0.34796 0.34897 Eigenvalues --- 0.35017 0.35130 0.35599 0.36667 0.36910 Eigenvalues --- 0.38201 0.38901 0.40399 0.44859 0.47246 Eigenvalues --- 0.50547 0.52927 0.79929 1.01515 1.03813 Eigenvalues --- 7.03181 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.32402773D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00041 0.01731 -0.01584 -0.03834 0.03646 Iteration 1 RMS(Cart)= 0.00056915 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63723 -0.00001 0.00001 0.00001 0.00002 2.63724 R2 2.64472 -0.00002 -0.00001 -0.00005 -0.00005 2.64467 R3 2.05842 0.00000 0.00000 -0.00001 -0.00001 2.05841 R4 2.65596 -0.00001 -0.00003 -0.00004 -0.00007 2.65589 R5 2.05674 0.00000 0.00001 -0.00001 -0.00001 2.05673 R6 2.66178 -0.00001 0.00002 -0.00002 -0.00001 2.66177 R7 2.80357 0.00001 0.00001 0.00003 0.00004 2.80361 R8 2.64721 -0.00001 -0.00002 -0.00003 -0.00005 2.64716 R9 2.83892 -0.00002 -0.00004 -0.00001 -0.00005 2.83888 R10 2.63826 -0.00001 0.00001 0.00000 0.00000 2.63826 R11 2.05883 0.00000 0.00000 0.00001 0.00001 2.05884 R12 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R13 2.10310 0.00001 -0.00003 0.00003 -0.00001 2.10309 R14 2.08991 -0.00001 -0.00002 -0.00003 -0.00005 2.08986 R15 2.09526 0.00000 0.00006 -0.00002 0.00004 2.09530 R16 2.09203 0.00000 -0.00002 0.00000 -0.00003 2.09200 R17 2.70760 -0.00002 -0.00001 -0.00003 -0.00003 2.70757 R18 3.17287 0.00004 0.00018 0.00001 0.00019 3.17306 R19 2.76836 0.00002 0.00001 0.00002 0.00003 2.76839 A1 2.09816 0.00000 0.00000 -0.00002 -0.00001 2.09815 A2 2.09223 0.00000 0.00000 0.00000 0.00000 2.09223 A3 2.09279 0.00000 -0.00001 0.00002 0.00001 2.09280 A4 2.09966 0.00000 -0.00003 -0.00001 -0.00004 2.09962 A5 2.08986 0.00000 0.00002 -0.00001 0.00000 2.08986 A6 2.09364 0.00000 0.00001 0.00003 0.00004 2.09367 A7 2.08213 0.00001 0.00003 0.00005 0.00008 2.08222 A8 2.09649 -0.00001 0.00010 -0.00001 0.00009 2.09658 A9 2.10415 0.00000 -0.00013 -0.00004 -0.00018 2.10397 A10 2.09522 -0.00002 -0.00001 -0.00006 -0.00007 2.09514 A11 2.08057 0.00001 -0.00007 0.00006 -0.00001 2.08055 A12 2.10675 0.00000 0.00008 0.00000 0.00008 2.10683 A13 2.09839 0.00001 -0.00001 0.00004 0.00002 2.09841 A14 2.09335 0.00000 -0.00001 0.00000 -0.00001 2.09335 A15 2.09144 -0.00001 0.00002 -0.00004 -0.00002 2.09142 A16 2.09264 0.00000 0.00001 0.00000 0.00001 2.09265 A17 2.09529 0.00000 -0.00001 0.00001 0.00000 2.09529 A18 2.09525 0.00000 0.00000 -0.00001 -0.00002 2.09523 A19 1.91814 0.00000 0.00002 0.00000 0.00002 1.91816 A20 1.96168 0.00000 0.00001 0.00004 0.00005 1.96174 A21 1.82842 0.00000 0.00004 -0.00005 0.00000 1.82842 A22 1.97796 -0.00001 0.00001 -0.00008 -0.00007 1.97790 A23 1.96472 0.00000 0.00000 0.00001 0.00001 1.96472 A24 1.90102 -0.00001 0.00002 0.00002 0.00004 1.90106 A25 1.90222 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.79460 0.00002 -0.00002 0.00008 0.00006 1.79466 A27 1.91536 -0.00001 -0.00001 -0.00003 -0.00004 1.91532 A28 2.08404 -0.00002 -0.00003 0.00006 0.00003 2.08406 A29 1.91199 0.00002 -0.00009 0.00009 0.00000 1.91200 D1 0.00434 0.00000 0.00002 0.00004 0.00006 0.00440 D2 3.13733 0.00000 -0.00003 -0.00007 -0.00009 3.13724 D3 -3.13575 0.00000 0.00001 0.00004 0.00005 -3.13570 D4 -0.00276 0.00000 -0.00003 -0.00007 -0.00010 -0.00286 D5 0.01082 0.00000 -0.00002 -0.00002 -0.00004 0.01078 D6 -3.13670 0.00000 -0.00001 0.00002 0.00000 -3.13670 D7 -3.13227 0.00000 -0.00002 -0.00002 -0.00003 -3.13230 D8 0.00339 0.00000 -0.00001 0.00002 0.00001 0.00340 D9 -0.01690 0.00000 0.00002 -0.00004 -0.00002 -0.01692 D10 3.09371 0.00000 0.00007 -0.00010 -0.00003 3.09368 D11 3.13331 0.00000 0.00006 0.00007 0.00013 3.13344 D12 -0.03926 0.00000 0.00011 0.00001 0.00012 -0.03914 D13 0.01446 0.00000 -0.00005 0.00001 -0.00004 0.01442 D14 -3.08847 0.00000 -0.00001 0.00013 0.00012 -3.08835 D15 -3.09602 0.00000 -0.00011 0.00008 -0.00003 -3.09605 D16 0.08424 0.00000 -0.00007 0.00019 0.00012 0.08437 D17 -1.69070 -0.00001 -0.00065 -0.00031 -0.00096 -1.69166 D18 0.33821 -0.00001 -0.00058 -0.00034 -0.00092 0.33729 D19 1.41952 -0.00001 -0.00060 -0.00037 -0.00097 1.41855 D20 -2.83476 -0.00001 -0.00052 -0.00040 -0.00092 -2.83568 D21 0.00054 0.00000 0.00005 0.00001 0.00006 0.00060 D22 -3.13878 0.00000 0.00006 -0.00005 0.00001 -3.13877 D23 3.10288 0.00000 0.00000 -0.00011 -0.00010 3.10278 D24 -0.03644 0.00000 0.00002 -0.00017 -0.00015 -0.03659 D25 2.82589 0.00000 0.00038 -0.00010 0.00027 2.82616 D26 -1.28848 0.00000 0.00038 -0.00016 0.00023 -1.28825 D27 0.83993 -0.00001 0.00039 -0.00018 0.00021 0.84014 D28 -0.27678 0.00000 0.00042 0.00002 0.00044 -0.27634 D29 1.89204 0.00000 0.00043 -0.00004 0.00039 1.89243 D30 -2.26273 -0.00001 0.00043 -0.00005 0.00037 -2.26236 D31 -0.01324 0.00000 -0.00001 -0.00001 -0.00002 -0.01326 D32 3.13428 0.00000 -0.00002 -0.00005 -0.00006 3.13422 D33 3.12608 0.00000 -0.00002 0.00005 0.00003 3.12611 D34 -0.00958 0.00000 -0.00003 0.00001 -0.00002 -0.00960 D35 -1.10423 0.00000 0.00020 0.00021 0.00041 -1.10381 D36 3.07605 0.00000 0.00019 0.00025 0.00044 3.07648 D37 1.05383 0.00000 0.00021 0.00021 0.00042 1.05425 D38 -1.43218 0.00000 -0.00081 -0.00022 -0.00103 -1.43321 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002698 0.001800 NO RMS Displacement 0.000569 0.001200 YES Predicted change in Energy=-2.763989D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.888930 -1.099375 -0.253164 2 6 0 -1.607092 -1.556730 0.055597 3 6 0 -0.567374 -0.642688 0.298003 4 6 0 -0.828189 0.738427 0.205758 5 6 0 -2.116884 1.189383 -0.107592 6 6 0 -3.147471 0.273947 -0.328919 7 1 0 0.891631 -1.093430 1.791969 8 1 0 -3.690931 -1.813835 -0.434366 9 1 0 -1.415602 -2.626396 0.116488 10 6 0 0.778678 -1.131665 0.685470 11 6 0 0.299907 1.711860 0.397181 12 1 0 -2.316138 2.257973 -0.181107 13 1 0 -4.149252 0.627754 -0.565442 14 1 0 0.078482 2.723770 0.001687 15 1 0 0.610832 1.799043 1.456076 16 1 0 0.932419 -2.194946 0.423121 17 8 0 1.413953 1.294935 -0.401531 18 8 0 3.104718 -0.015103 1.025662 19 16 0 2.155360 -0.176550 -0.078324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395569 0.000000 3 C 2.429397 1.405436 0.000000 4 C 2.799068 2.428371 1.408550 0.000000 5 C 2.419847 2.797794 2.433510 1.400815 0.000000 6 C 1.399499 2.423221 2.808942 2.425014 1.396108 7 H 4.298284 3.077865 2.136305 2.971455 4.227378 8 H 1.089263 2.156050 3.415342 3.888328 3.406423 9 H 2.153864 1.088375 2.165072 3.416878 3.886151 10 C 3.785950 2.503861 1.483605 2.511849 3.794797 11 C 4.300543 3.799606 2.511156 1.502270 2.523620 12 H 3.406622 3.887253 3.420754 2.161638 1.089492 13 H 2.160764 3.408846 3.897359 3.411225 2.157678 14 H 4.846331 4.600734 3.440635 2.192095 2.680656 15 H 4.854962 4.259312 2.948109 2.181508 3.202682 16 H 4.032412 2.644147 2.162068 3.428070 4.586238 17 O 4.926412 4.179435 2.858214 2.388661 3.544623 18 O 6.223733 5.051613 3.795735 4.087519 5.477242 19 S 5.130988 4.009848 2.787864 3.133600 4.485387 6 7 8 9 10 6 C 0.000000 7 H 4.762587 0.000000 8 H 2.159931 5.145428 0.000000 9 H 3.407308 3.237367 2.478068 0.000000 10 C 4.291780 1.112906 4.657982 2.715294 0.000000 11 C 3.805158 3.188295 5.389692 4.673566 2.897924 12 H 2.156229 5.041301 4.305092 4.975599 4.671026 13 H 1.088433 5.824977 2.487688 4.304342 5.380039 14 H 4.064198 4.293872 5.915106 5.556054 3.977714 15 H 4.431361 2.925418 5.927210 5.048309 3.034971 16 H 4.827681 1.757482 4.717616 2.406943 1.105907 17 O 4.674856 3.284593 5.977071 4.863287 2.733776 18 O 6.403773 2.578326 7.179691 5.298937 2.602481 19 S 5.327829 2.436324 6.081660 4.334912 1.841434 11 12 13 14 15 11 C 0.000000 12 H 2.734292 0.000000 13 H 4.679417 2.483070 0.000000 14 H 1.108786 2.446342 4.752752 0.000000 15 H 1.107038 3.384987 5.302532 1.803819 0.000000 16 H 3.957761 5.544971 5.896462 5.010048 4.137917 17 O 1.432782 3.858706 5.605466 1.996906 2.085624 18 O 3.353260 6.000738 7.454191 4.208094 3.113816 19 S 2.689777 5.092324 6.374349 3.568148 2.939884 16 17 18 19 16 H 0.000000 17 O 3.618176 0.000000 18 O 3.135866 2.571335 0.000000 19 S 2.412665 1.679112 1.464968 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998099 -0.931100 -0.162164 2 6 0 -1.725033 -1.489804 -0.040655 3 6 0 -0.605352 -0.665252 0.163497 4 6 0 -0.779370 0.731220 0.223470 5 6 0 -2.060165 1.284401 0.097622 6 6 0 -3.168644 0.455923 -0.086813 7 1 0 0.969820 -1.340700 1.438802 8 1 0 -3.861810 -1.577022 -0.314749 9 1 0 -1.601802 -2.569745 -0.096370 10 6 0 0.737611 -1.266629 0.352914 11 6 0 0.426627 1.614494 0.372503 12 1 0 -2.192512 2.364930 0.141618 13 1 0 -4.163310 0.888503 -0.177364 14 1 0 0.234206 2.670683 0.095293 15 1 0 0.853511 1.582053 1.393410 16 1 0 0.789494 -2.307210 -0.017935 17 8 0 1.418367 1.211325 -0.579742 18 8 0 3.157549 -0.325191 0.527566 19 16 0 2.087476 -0.325005 -0.472972 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255355 0.6885719 0.5673107 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 341.1014076305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Exo_Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000011 -0.000016 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) = -0.789677969243E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-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 -0.000001469 -0.000006236 -0.000000835 2 6 0.000002210 -0.000010173 0.000001481 3 6 -0.000003139 0.000001359 -0.000003287 4 6 0.000016941 0.000003955 0.000011390 5 6 -0.000009968 -0.000004767 -0.000003411 6 6 -0.000000307 0.000008825 0.000001306 7 1 0.000002165 -0.000001675 0.000009404 8 1 0.000000281 -0.000000177 -0.000000862 9 1 -0.000000431 0.000002559 -0.000002062 10 6 -0.000010415 -0.000003680 -0.000015668 11 6 -0.000000895 0.000016542 -0.000013742 12 1 -0.000002312 0.000003096 0.000000779 13 1 -0.000001910 0.000001108 -0.000001126 14 1 0.000002055 -0.000012773 0.000003529 15 1 0.000002965 0.000001741 0.000002093 16 1 0.000000259 -0.000003141 0.000009873 17 8 -0.000014231 0.000011358 0.000002970 18 8 -0.000002817 -0.000003688 -0.000000110 19 16 0.000021019 -0.000004233 -0.000001720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021019 RMS 0.000007144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000036052 RMS 0.000008477 Search for a local minimum. Step number 26 out of a maximum of 96 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -2.94D-08 DEPred=-2.76D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.47D-03 DXMaxT set to 1.03D+00 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 1 0 1 0 1 0 -1 1 ITU= 1 1 1 0 -1 0 Eigenvalues --- 0.00368 0.00919 0.01544 0.01716 0.01811 Eigenvalues --- 0.01891 0.02043 0.02088 0.02146 0.02233 Eigenvalues --- 0.02427 0.05772 0.06205 0.07451 0.09938 Eigenvalues --- 0.10608 0.12053 0.13739 0.14778 0.15998 Eigenvalues --- 0.16003 0.16021 0.17008 0.18461 0.21986 Eigenvalues --- 0.22334 0.22618 0.24216 0.26503 0.28281 Eigenvalues --- 0.32171 0.34013 0.34770 0.34805 0.34929 Eigenvalues --- 0.35036 0.35216 0.35567 0.36664 0.37026 Eigenvalues --- 0.38231 0.38773 0.39147 0.44972 0.47437 Eigenvalues --- 0.50548 0.55235 0.80897 1.01753 1.05140 Eigenvalues --- 6.81538 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.14438 -0.09005 -0.07534 0.01780 0.00320 Iteration 1 RMS(Cart)= 0.00022530 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63724 0.00000 0.00000 0.00002 0.00002 2.63726 R2 2.64467 0.00001 0.00000 0.00002 0.00001 2.64468 R3 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65589 0.00001 -0.00001 0.00000 -0.00001 2.65588 R5 2.05673 0.00000 0.00000 -0.00001 -0.00001 2.05672 R6 2.66177 0.00001 0.00000 0.00002 0.00002 2.66179 R7 2.80361 0.00000 0.00001 -0.00001 0.00000 2.80361 R8 2.64716 0.00001 -0.00001 0.00003 0.00002 2.64718 R9 2.83888 0.00001 -0.00001 0.00000 -0.00002 2.83886 R10 2.63826 0.00000 -0.00001 0.00001 0.00000 2.63827 R11 2.05884 0.00000 0.00000 0.00001 0.00001 2.05885 R12 2.05684 0.00000 0.00000 0.00001 0.00001 2.05685 R13 2.10309 0.00001 0.00000 0.00002 0.00002 2.10311 R14 2.08986 0.00000 -0.00001 -0.00001 -0.00002 2.08984 R15 2.09530 -0.00001 0.00001 -0.00003 -0.00002 2.09528 R16 2.09200 0.00000 -0.00001 0.00001 0.00000 2.09200 R17 2.70757 0.00000 -0.00001 0.00000 -0.00001 2.70755 R18 3.17306 0.00001 0.00009 -0.00002 0.00007 3.17313 R19 2.76839 0.00000 0.00001 0.00000 0.00000 2.76839 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09223 0.00000 0.00000 -0.00001 0.00000 2.09223 A3 2.09280 0.00000 0.00000 0.00001 0.00001 2.09281 A4 2.09962 0.00000 -0.00001 0.00000 -0.00002 2.09960 A5 2.08986 0.00000 0.00001 0.00000 0.00000 2.08986 A6 2.09367 0.00000 0.00001 0.00001 0.00002 2.09369 A7 2.08222 0.00000 0.00002 0.00002 0.00004 2.08226 A8 2.09658 -0.00001 0.00002 0.00000 0.00003 2.09660 A9 2.10397 0.00001 -0.00005 -0.00002 -0.00007 2.10390 A10 2.09514 -0.00001 -0.00002 -0.00002 -0.00004 2.09510 A11 2.08055 0.00003 0.00000 0.00001 0.00001 2.08056 A12 2.10683 -0.00002 0.00002 0.00001 0.00003 2.10686 A13 2.09841 0.00001 0.00001 0.00001 0.00002 2.09843 A14 2.09335 0.00000 -0.00001 0.00001 0.00000 2.09335 A15 2.09142 -0.00001 0.00000 -0.00002 -0.00002 2.09140 A16 2.09265 0.00000 0.00001 0.00000 0.00000 2.09265 A17 2.09529 0.00000 -0.00001 0.00001 0.00000 2.09529 A18 2.09523 0.00000 0.00000 -0.00001 -0.00001 2.09522 A19 1.91816 0.00000 0.00001 -0.00001 0.00001 1.91817 A20 1.96174 0.00000 0.00002 0.00003 0.00006 1.96179 A21 1.82842 -0.00001 0.00000 -0.00005 -0.00006 1.82836 A22 1.97790 -0.00001 -0.00001 -0.00001 -0.00002 1.97788 A23 1.96472 0.00000 0.00001 0.00002 0.00003 1.96475 A24 1.90106 0.00003 0.00001 0.00000 0.00001 1.90107 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.79466 -0.00001 0.00002 -0.00001 0.00001 1.79467 A27 1.91532 -0.00001 -0.00002 -0.00001 -0.00004 1.91528 A28 2.08406 0.00004 -0.00002 0.00006 0.00005 2.08411 A29 1.91200 0.00001 -0.00002 0.00004 0.00003 1.91203 D1 0.00440 0.00000 0.00002 -0.00005 -0.00003 0.00436 D2 3.13724 0.00000 -0.00002 0.00003 0.00001 3.13725 D3 -3.13570 0.00000 0.00002 -0.00006 -0.00004 -3.13574 D4 -0.00286 0.00000 -0.00002 0.00002 0.00000 -0.00286 D5 0.01078 0.00000 -0.00001 0.00005 0.00004 0.01083 D6 -3.13670 0.00000 -0.00001 0.00002 0.00001 -3.13669 D7 -3.13230 0.00000 -0.00001 0.00006 0.00005 -3.13225 D8 0.00340 0.00000 -0.00001 0.00002 0.00002 0.00342 D9 -0.01692 0.00000 0.00000 -0.00001 -0.00001 -0.01693 D10 3.09368 0.00000 0.00001 -0.00003 -0.00002 3.09367 D11 3.13344 0.00000 0.00004 -0.00009 -0.00005 3.13339 D12 -0.03914 0.00000 0.00005 -0.00011 -0.00006 -0.03920 D13 0.01442 0.00000 -0.00002 0.00006 0.00004 0.01445 D14 -3.08835 0.00000 0.00004 0.00010 0.00014 -3.08821 D15 -3.09605 0.00000 -0.00004 0.00008 0.00005 -3.09601 D16 0.08437 0.00000 0.00002 0.00013 0.00015 0.08451 D17 -1.69166 0.00000 -0.00024 -0.00018 -0.00042 -1.69208 D18 0.33729 -0.00001 -0.00022 -0.00023 -0.00045 0.33684 D19 1.41855 0.00000 -0.00023 -0.00020 -0.00043 1.41812 D20 -2.83568 -0.00001 -0.00021 -0.00025 -0.00046 -2.83614 D21 0.00060 0.00000 0.00003 -0.00005 -0.00003 0.00057 D22 -3.13877 0.00000 0.00001 -0.00004 -0.00003 -3.13879 D23 3.10278 0.00000 -0.00003 -0.00010 -0.00013 3.10264 D24 -0.03659 0.00000 -0.00005 -0.00008 -0.00013 -0.03672 D25 2.82616 0.00000 0.00011 -0.00012 0.00000 2.82616 D26 -1.28825 0.00000 0.00011 -0.00010 0.00001 -1.28824 D27 0.84014 0.00001 0.00009 -0.00010 -0.00001 0.84014 D28 -0.27634 0.00000 0.00017 -0.00007 0.00010 -0.27624 D29 1.89243 0.00000 0.00017 -0.00005 0.00012 1.89255 D30 -2.26236 0.00001 0.00015 -0.00005 0.00010 -2.26226 D31 -0.01326 0.00000 -0.00001 0.00000 -0.00001 -0.01327 D32 3.13422 0.00000 -0.00001 0.00004 0.00002 3.13424 D33 3.12611 0.00000 0.00000 -0.00002 -0.00002 3.12609 D34 -0.00960 0.00000 0.00000 0.00002 0.00002 -0.00958 D35 -1.10381 -0.00001 0.00005 0.00007 0.00012 -1.10369 D36 3.07648 0.00000 0.00005 0.00008 0.00013 3.07661 D37 1.05425 0.00000 0.00005 0.00009 0.00014 1.05439 D38 -1.43321 0.00001 -0.00020 -0.00006 -0.00026 -1.43347 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001065 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-6.217279D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4085 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1129 -DE/DX = 0.0 ! ! R14 R(10,16) 1.1059 -DE/DX = 0.0 ! ! R15 R(11,14) 1.1088 -DE/DX = 0.0 ! ! R16 R(11,15) 1.107 -DE/DX = 0.0 ! ! R17 R(11,17) 1.4328 -DE/DX = 0.0 ! ! R18 R(17,19) 1.6791 -DE/DX = 0.0 ! ! R19 R(18,19) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2152 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8761 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9087 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2994 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7401 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9586 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3023 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.125 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5486 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0429 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2068 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7124 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2303 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9398 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8297 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0512 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0479 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.9027 -DE/DX = 0.0 ! ! A20 A(3,10,16) 112.3992 -DE/DX = 0.0 ! ! A21 A(7,10,16) 104.7606 -DE/DX = 0.0 ! ! A22 A(4,11,14) 113.3252 -DE/DX = 0.0 ! ! A23 A(4,11,15) 112.5703 -DE/DX = 0.0 ! ! A24 A(4,11,17) 108.9226 -DE/DX = 0.0 ! ! A25 A(14,11,15) 108.9895 -DE/DX = 0.0 ! ! A26 A(14,11,17) 102.8266 -DE/DX = 0.0 ! ! A27 A(15,11,17) 109.7397 -DE/DX = 0.0 ! ! A28 A(11,17,19) 119.408 -DE/DX = 0.0 ! ! A29 A(17,19,18) 109.5493 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.252 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.7504 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.6624 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1639 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6179 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7194 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4678 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.1949 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9695 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.2549 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5332 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.2425 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.826 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -176.9496 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -177.3907 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8338 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -96.9251 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 19.3255 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 81.2769 -DE/DX = 0.0 ! ! D20 D(4,3,10,16) -162.4726 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0344 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -179.838 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 177.776 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -2.0965 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) 161.9271 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -73.8113 -DE/DX = 0.0 ! ! D27 D(3,4,11,17) 48.1367 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) -15.8331 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 108.4284 -DE/DX = 0.0 ! ! D30 D(5,4,11,17) -129.6235 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.7598 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.5776 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.1129 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.5498 -DE/DX = 0.0 ! ! D35 D(4,11,17,19) -63.2439 -DE/DX = 0.0 ! ! D36 D(14,11,17,19) 176.2696 -DE/DX = 0.0 ! ! D37 D(15,11,17,19) 60.4042 -DE/DX = 0.0 ! ! D38 D(11,17,19,18) -82.1171 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.888930 -1.099375 -0.253164 2 6 0 -1.607092 -1.556730 0.055597 3 6 0 -0.567374 -0.642688 0.298003 4 6 0 -0.828189 0.738427 0.205758 5 6 0 -2.116884 1.189383 -0.107592 6 6 0 -3.147471 0.273947 -0.328919 7 1 0 0.891631 -1.093430 1.791969 8 1 0 -3.690931 -1.813835 -0.434366 9 1 0 -1.415602 -2.626396 0.116488 10 6 0 0.778678 -1.131665 0.685470 11 6 0 0.299907 1.711860 0.397181 12 1 0 -2.316138 2.257973 -0.181107 13 1 0 -4.149252 0.627754 -0.565442 14 1 0 0.078482 2.723770 0.001687 15 1 0 0.610832 1.799043 1.456076 16 1 0 0.932419 -2.194946 0.423121 17 8 0 1.413953 1.294935 -0.401531 18 8 0 3.104718 -0.015103 1.025662 19 16 0 2.155360 -0.176550 -0.078324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395569 0.000000 3 C 2.429397 1.405436 0.000000 4 C 2.799068 2.428371 1.408550 0.000000 5 C 2.419847 2.797794 2.433510 1.400815 0.000000 6 C 1.399499 2.423221 2.808942 2.425014 1.396108 7 H 4.298284 3.077865 2.136305 2.971455 4.227378 8 H 1.089263 2.156050 3.415342 3.888328 3.406423 9 H 2.153864 1.088375 2.165072 3.416878 3.886151 10 C 3.785950 2.503861 1.483605 2.511849 3.794797 11 C 4.300543 3.799606 2.511156 1.502270 2.523620 12 H 3.406622 3.887253 3.420754 2.161638 1.089492 13 H 2.160764 3.408846 3.897359 3.411225 2.157678 14 H 4.846331 4.600734 3.440635 2.192095 2.680656 15 H 4.854962 4.259312 2.948109 2.181508 3.202682 16 H 4.032412 2.644147 2.162068 3.428070 4.586238 17 O 4.926412 4.179435 2.858214 2.388661 3.544623 18 O 6.223733 5.051613 3.795735 4.087519 5.477242 19 S 5.130988 4.009848 2.787864 3.133600 4.485387 6 7 8 9 10 6 C 0.000000 7 H 4.762587 0.000000 8 H 2.159931 5.145428 0.000000 9 H 3.407308 3.237367 2.478068 0.000000 10 C 4.291780 1.112906 4.657982 2.715294 0.000000 11 C 3.805158 3.188295 5.389692 4.673566 2.897924 12 H 2.156229 5.041301 4.305092 4.975599 4.671026 13 H 1.088433 5.824977 2.487688 4.304342 5.380039 14 H 4.064198 4.293872 5.915106 5.556054 3.977714 15 H 4.431361 2.925418 5.927210 5.048309 3.034971 16 H 4.827681 1.757482 4.717616 2.406943 1.105907 17 O 4.674856 3.284593 5.977071 4.863287 2.733776 18 O 6.403773 2.578326 7.179691 5.298937 2.602481 19 S 5.327829 2.436324 6.081660 4.334912 1.841434 11 12 13 14 15 11 C 0.000000 12 H 2.734292 0.000000 13 H 4.679417 2.483070 0.000000 14 H 1.108786 2.446342 4.752752 0.000000 15 H 1.107038 3.384987 5.302532 1.803819 0.000000 16 H 3.957761 5.544971 5.896462 5.010048 4.137917 17 O 1.432782 3.858706 5.605466 1.996906 2.085624 18 O 3.353260 6.000738 7.454191 4.208094 3.113816 19 S 2.689777 5.092324 6.374349 3.568148 2.939884 16 17 18 19 16 H 0.000000 17 O 3.618176 0.000000 18 O 3.135866 2.571335 0.000000 19 S 2.412665 1.679112 1.464968 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998099 -0.931100 -0.162164 2 6 0 -1.725033 -1.489804 -0.040655 3 6 0 -0.605352 -0.665252 0.163497 4 6 0 -0.779370 0.731220 0.223470 5 6 0 -2.060165 1.284401 0.097622 6 6 0 -3.168644 0.455923 -0.086813 7 1 0 0.969820 -1.340700 1.438802 8 1 0 -3.861810 -1.577022 -0.314749 9 1 0 -1.601802 -2.569745 -0.096370 10 6 0 0.737611 -1.266629 0.352914 11 6 0 0.426627 1.614494 0.372503 12 1 0 -2.192512 2.364930 0.141618 13 1 0 -4.163310 0.888503 -0.177364 14 1 0 0.234206 2.670683 0.095293 15 1 0 0.853511 1.582053 1.393410 16 1 0 0.789494 -2.307210 -0.017935 17 8 0 1.418367 1.211325 -0.579742 18 8 0 3.157549 -0.325191 0.527566 19 16 0 2.087476 -0.325005 -0.472972 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255355 0.6885719 0.5673107 ********************************************************************** 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 -- -1.16076 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80694 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65333 -0.62093 -0.60931 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53562 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47522 -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 0.01080 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17636 0.18299 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20469 0.20769 Alpha virt. eigenvalues -- 0.20974 0.21366 0.21552 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22961 0.23363 0.26550 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16076 -1.11126 -1.07100 -1.00381 -0.98288 1 1 C 1S 0.02879 0.30697 -0.21952 -0.15102 0.36053 2 1PX 0.01698 0.09890 -0.04656 0.06040 0.04431 3 1PY 0.00711 0.06950 -0.03945 -0.11449 -0.02417 4 1PZ 0.00254 0.01732 -0.00893 0.00023 0.00382 5 2 C 1S 0.05807 0.32382 -0.18360 0.18942 0.29217 6 1PX 0.02542 -0.00043 0.03877 0.16877 -0.10616 7 1PY 0.02355 0.12510 -0.04904 -0.00472 0.00592 8 1PZ 0.00425 0.00907 -0.00016 0.02320 -0.01414 9 3 C 1S 0.15796 0.36639 -0.05446 0.40560 -0.04524 10 1PX 0.04853 -0.09682 0.08979 0.10181 -0.07738 11 1PY 0.02177 0.06031 0.05205 -0.11165 -0.16549 12 1PZ 0.00246 -0.00852 0.00769 0.01288 -0.02783 13 4 C 1S 0.13609 0.38618 0.06607 -0.01067 -0.39829 14 1PX 0.04638 -0.06548 0.14800 0.11089 -0.00914 15 1PY -0.02672 -0.06332 0.06624 -0.16874 -0.10194 16 1PZ -0.00315 -0.01560 0.00184 0.01144 -0.01946 17 5 C 1S 0.04607 0.33292 -0.10998 -0.30106 -0.25341 18 1PX 0.02293 0.03503 0.06221 0.06711 -0.15213 19 1PY -0.01833 -0.11934 0.06335 0.03182 -0.03079 20 1PZ 0.00045 -0.00341 0.00727 0.01174 -0.02352 21 6 C 1S 0.02684 0.30640 -0.20259 -0.33284 0.12034 22 1PX 0.01672 0.11472 -0.04469 -0.04997 -0.05324 23 1PY -0.00480 -0.04468 0.04223 -0.01896 -0.15163 24 1PZ 0.00145 0.01056 -0.00320 -0.00641 -0.01720 25 7 H 1S 0.09758 0.02876 -0.01011 0.17640 -0.02080 26 8 H 1S 0.00603 0.08676 -0.07202 -0.05850 0.15378 27 9 H 1S 0.01995 0.09408 -0.05955 0.10090 0.12472 28 10 C 1S 0.23188 0.08728 -0.01228 0.44147 -0.02780 29 1PX 0.04993 -0.09981 -0.01381 -0.11242 0.00168 30 1PY 0.07261 0.02398 0.02892 0.01408 -0.02587 31 1PZ -0.02519 -0.00377 -0.00258 -0.01310 -0.01613 32 11 C 1S 0.16112 0.18109 0.35699 -0.09938 -0.26652 33 1PX 0.04584 -0.04945 0.10911 -0.02861 0.18794 34 1PY -0.07158 -0.04999 -0.06428 -0.03240 0.00294 35 1PZ -0.03868 -0.02531 -0.10942 0.04076 -0.06854 36 12 H 1S 0.01369 0.09940 -0.02194 -0.12623 -0.12387 37 13 H 1S 0.00538 0.08616 -0.06562 -0.13328 0.04946 38 14 H 1S 0.04342 0.06846 0.13034 -0.06312 -0.12687 39 15 H 1S 0.07073 0.06273 0.13005 -0.02906 -0.11224 40 16 H 1S 0.07886 0.03202 -0.02008 0.19530 0.00354 41 17 O 1S 0.32455 0.07907 0.59712 -0.20640 0.41890 42 1PX -0.00070 -0.07350 -0.13745 0.01270 0.07841 43 1PY -0.12129 0.02227 -0.00708 -0.02889 -0.08758 44 1PZ 0.09593 0.03306 0.14160 -0.03828 -0.01342 45 18 O 1S 0.47024 -0.24415 -0.33625 -0.18698 -0.13307 46 1PX -0.21758 0.08181 0.08828 0.02087 0.01675 47 1PY 0.00875 0.00106 0.02105 -0.02019 0.02143 48 1PZ -0.16652 0.07856 0.09288 0.04593 0.01482 49 19 S 1S 0.57419 -0.15243 -0.08846 0.02184 0.06608 50 1PX 0.05115 -0.11354 -0.18566 -0.14057 -0.07116 51 1PY 0.06731 0.00454 0.12776 -0.09948 0.12193 52 1PZ 0.23576 -0.07903 -0.09891 -0.00699 -0.05454 53 1D 0 -0.00364 -0.00592 -0.01744 -0.00589 -0.01521 54 1D+1 0.04777 -0.02847 -0.03678 -0.02839 -0.00842 55 1D-1 -0.00690 0.00252 0.00421 -0.00691 -0.00313 56 1D+2 0.02411 -0.01124 -0.02690 -0.00095 -0.02387 57 1D-2 -0.00738 0.00014 -0.01541 0.01637 -0.01550 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80694 -0.78787 -0.71640 1 1 C 1S 0.17635 0.28052 0.23754 -0.01769 -0.21940 2 1PX 0.10662 -0.14615 -0.04373 0.16227 0.08423 3 1PY -0.16706 0.07092 -0.06227 -0.24049 0.11831 4 1PZ 0.00229 -0.01265 -0.01120 0.00258 0.01725 5 2 C 1S 0.32380 -0.12600 -0.09551 0.30202 0.15645 6 1PX -0.07454 -0.14319 -0.21459 -0.09925 0.21974 7 1PY -0.00018 -0.05843 0.04708 -0.17915 0.00719 8 1PZ -0.00820 -0.01999 -0.03026 -0.02773 0.02225 9 3 C 1S 0.03803 -0.19601 -0.10112 -0.27454 0.12795 10 1PX -0.16202 0.19737 0.00125 -0.07481 -0.12843 11 1PY -0.00847 -0.07623 0.25826 -0.21598 -0.11419 12 1PZ -0.01756 0.03063 -0.00461 -0.03354 -0.04557 13 4 C 1S 0.05679 -0.17345 0.25408 -0.09597 -0.17864 14 1PX 0.13362 0.18470 0.06770 -0.15519 0.13891 15 1PY 0.02203 0.13587 -0.00428 0.31349 -0.07397 16 1PZ 0.01785 0.03739 0.02036 -0.00035 0.03979 17 5 C 1S -0.28704 -0.14614 -0.15196 0.30061 -0.08856 18 1PX 0.13719 -0.12515 0.20319 0.07316 -0.25780 19 1PY 0.02349 0.02718 -0.04599 0.17446 -0.01063 20 1PZ 0.01764 -0.01252 0.02570 0.01941 -0.02298 21 6 C 1S -0.28159 0.24810 -0.14402 -0.21358 0.20145 22 1PX -0.03766 -0.12614 -0.02552 0.12821 -0.07094 23 1PY -0.14867 -0.12473 -0.20585 0.14109 0.16128 24 1PZ -0.01414 -0.02344 -0.01593 0.02446 0.00484 25 7 H 1S -0.11919 0.16345 -0.08573 0.03907 -0.18521 26 8 H 1S 0.08698 0.16958 0.14882 0.00055 -0.18705 27 9 H 1S 0.14142 -0.02961 -0.08507 0.23684 0.07999 28 10 C 1S -0.28672 0.31364 -0.14193 0.07444 -0.24167 29 1PX -0.05840 0.08874 0.15001 0.15344 -0.05038 30 1PY -0.01342 -0.04470 0.14046 -0.10894 0.12971 31 1PZ 0.02108 0.02316 -0.06147 -0.02971 -0.11063 32 11 C 1S 0.31056 0.33310 -0.01350 0.07124 0.21297 33 1PX 0.00171 0.02236 -0.18108 -0.04605 0.06377 34 1PY 0.03845 0.07001 -0.11175 0.11505 0.06730 35 1PZ 0.00346 0.05454 0.10446 0.03118 0.19307 36 12 H 1S -0.12456 -0.03935 -0.11004 0.23384 -0.02778 37 13 H 1S -0.13970 0.15050 -0.09796 -0.13271 0.17185 38 14 H 1S 0.15127 0.17107 -0.06172 0.10109 0.10232 39 15 H 1S 0.13597 0.17825 0.01076 0.03740 0.21807 40 16 H 1S -0.12409 0.16187 -0.12585 0.10700 -0.16381 41 17 O 1S -0.08159 -0.24099 -0.18905 -0.03716 -0.21666 42 1PX -0.12559 -0.14567 0.12042 0.04654 0.07211 43 1PY 0.17250 0.12114 -0.27939 -0.04140 -0.12835 44 1PZ 0.09066 0.11306 -0.06066 -0.01225 0.11146 45 18 O 1S 0.31409 -0.07828 -0.33253 -0.20443 -0.23220 46 1PX 0.00810 -0.01852 -0.07706 -0.05530 -0.09311 47 1PY 0.00213 -0.04315 0.02072 -0.01353 0.04743 48 1PZ -0.02553 0.02752 -0.05330 -0.03204 -0.10494 49 19 S 1S -0.20951 0.00602 0.35367 0.19687 0.25817 50 1PX 0.19607 -0.07567 -0.12614 -0.06249 0.00120 51 1PY -0.01401 -0.17739 0.06909 -0.03581 0.08581 52 1PZ 0.04187 0.06666 -0.04775 -0.01064 -0.03125 53 1D 0 0.01994 0.00822 -0.01537 -0.00484 -0.00505 54 1D+1 0.03286 -0.02205 -0.01751 -0.01247 0.00230 55 1D-1 0.01440 -0.00147 -0.00643 -0.00707 0.01451 56 1D+2 0.02437 0.01441 -0.01969 -0.01308 -0.00417 57 1D-2 -0.00109 0.02689 -0.01248 0.00625 -0.01046 11 12 13 14 15 O O O O O Eigenvalues -- -0.65333 -0.62093 -0.60931 -0.58625 -0.56340 1 1 C 1S -0.04387 0.03942 -0.01461 0.16544 -0.07917 2 1PX 0.23811 0.04775 -0.18844 -0.20296 -0.16004 3 1PY 0.16293 0.14706 0.20910 -0.15623 -0.11256 4 1PZ 0.03352 0.05033 -0.02943 -0.03817 0.04215 5 2 C 1S -0.02848 -0.07722 -0.02626 -0.15240 0.04470 6 1PX -0.04226 0.01742 0.28550 0.02479 0.05352 7 1PY 0.25418 0.16373 0.03819 0.20119 -0.19298 8 1PZ -0.00357 0.07821 -0.00026 0.01500 0.10873 9 3 C 1S -0.06735 -0.02087 0.04977 0.24098 -0.01281 10 1PX -0.20586 -0.05652 -0.10250 0.10635 -0.13914 11 1PY 0.07927 -0.11061 -0.20070 -0.03971 0.13035 12 1PZ -0.06006 0.13030 -0.11329 0.00714 0.19611 13 4 C 1S -0.06882 -0.06148 0.07099 -0.17187 0.13834 14 1PX -0.17982 -0.16736 -0.08906 -0.11994 -0.11038 15 1PY -0.12335 0.05287 0.20607 -0.14746 -0.10527 16 1PZ -0.07951 0.15598 -0.08154 -0.02473 0.11182 17 5 C 1S -0.03856 -0.00070 -0.09829 0.15338 -0.04270 18 1PX 0.01331 0.08705 0.26102 -0.02154 0.09924 19 1PY -0.25876 -0.11429 -0.00216 0.28918 -0.06191 20 1PZ -0.03407 0.07933 -0.00704 0.01126 0.08539 21 6 C 1S -0.03646 -0.03900 0.04941 -0.17763 0.03591 22 1PX 0.26429 0.14703 -0.19837 0.03467 -0.24581 23 1PY -0.10018 -0.17450 -0.21495 -0.03008 0.10482 24 1PZ 0.01694 0.04377 -0.05868 -0.00102 0.03502 25 7 H 1S 0.02091 0.17280 -0.13901 -0.08836 0.25631 26 8 H 1S -0.20946 -0.06874 0.01242 0.26460 0.09127 27 9 H 1S -0.17751 -0.14505 -0.01202 -0.21932 0.15857 28 10 C 1S 0.01430 0.08397 -0.02399 -0.02309 -0.03710 29 1PX 0.26355 -0.07531 -0.06577 -0.20338 0.10578 30 1PY -0.06076 -0.14487 -0.19856 0.21123 -0.04782 31 1PZ -0.03803 0.21935 -0.19926 -0.06069 0.40028 32 11 C 1S 0.00241 0.08374 0.02757 -0.03046 -0.05797 33 1PX 0.21334 0.03261 -0.23620 0.20234 0.06794 34 1PY 0.12241 0.17640 0.25065 0.23504 0.01958 35 1PZ -0.13521 0.39211 -0.15906 -0.00556 0.00505 36 12 H 1S -0.18514 -0.07764 -0.06602 0.28374 -0.07220 37 13 H 1S -0.19988 -0.15688 0.09205 -0.12178 0.20461 38 14 H 1S 0.06514 0.08434 0.22604 0.12441 -0.02786 39 15 H 1S -0.02892 0.28760 -0.14919 0.02973 -0.00509 40 16 H 1S 0.05373 0.07320 0.15085 -0.14479 -0.07004 41 17 O 1S -0.02254 0.06255 0.10213 -0.01713 0.07738 42 1PX -0.17476 0.41791 0.04748 0.05492 0.09944 43 1PY 0.25447 -0.10492 0.08589 0.20166 0.24949 44 1PZ 0.13243 -0.03293 -0.27610 0.08777 0.04340 45 18 O 1S -0.18130 0.05442 -0.07045 -0.13498 -0.26632 46 1PX -0.12872 0.06872 0.00245 -0.09834 -0.23375 47 1PY -0.11578 0.13599 -0.02679 0.01368 -0.03232 48 1PZ -0.06977 0.04189 -0.16192 -0.14313 -0.24366 49 19 S 1S 0.12213 -0.09817 0.13228 0.07333 0.00084 50 1PX -0.00113 0.06205 0.11115 0.08898 0.24297 51 1PY -0.25236 0.25727 -0.04075 -0.02577 -0.03167 52 1PZ 0.08253 -0.03881 -0.14319 0.02337 0.09701 53 1D 0 0.01984 -0.01268 -0.00700 0.01015 0.03327 54 1D+1 -0.00777 -0.00248 0.02734 0.01125 0.03075 55 1D-1 -0.00403 0.00517 -0.01151 0.01541 0.00061 56 1D+2 0.02153 -0.04857 0.00950 0.02836 0.01465 57 1D-2 0.02824 -0.00988 0.00659 0.01970 0.00487 16 17 18 19 20 O O O O O Eigenvalues -- -0.54422 -0.53562 -0.52807 -0.51842 -0.49442 1 1 C 1S -0.01187 0.03086 0.00717 -0.05090 -0.01249 2 1PX -0.30098 0.03815 -0.06411 -0.10176 0.04978 3 1PY 0.02164 0.23861 0.16901 0.01345 -0.10778 4 1PZ -0.06574 0.05541 0.01177 -0.02275 -0.26714 5 2 C 1S -0.04398 0.05624 -0.02660 0.04626 -0.01039 6 1PX 0.22691 0.16612 0.04454 0.11074 -0.02500 7 1PY -0.16993 0.24923 -0.30880 -0.09428 0.08289 8 1PZ -0.03875 0.09611 0.00868 -0.00634 -0.24634 9 3 C 1S -0.02310 -0.00835 -0.02872 0.01260 -0.00472 10 1PX -0.06372 -0.19279 0.31434 -0.05754 -0.02928 11 1PY -0.06575 -0.23406 -0.17464 0.00756 0.07047 12 1PZ -0.10957 0.05084 0.07333 -0.02548 -0.21924 13 4 C 1S 0.05054 -0.05521 -0.03504 -0.02816 0.01567 14 1PX -0.24206 0.05201 -0.04643 -0.23507 -0.00476 15 1PY 0.00856 0.22832 0.16944 -0.02561 -0.03963 16 1PZ -0.02793 0.01944 -0.03912 -0.04936 -0.31843 17 5 C 1S 0.07376 0.00332 0.05150 -0.01203 -0.02367 18 1PX 0.20671 0.14214 0.02276 0.16189 0.02788 19 1PY -0.11131 0.31151 -0.26403 -0.06601 -0.04020 20 1PZ 0.01553 0.04135 -0.03682 0.00105 -0.30285 21 6 C 1S -0.02643 -0.02478 0.04897 0.00855 -0.00567 22 1PX -0.02796 -0.14391 0.31521 -0.13168 -0.03063 23 1PY -0.09401 -0.24058 -0.16677 -0.02455 0.14457 24 1PZ -0.02177 -0.01779 0.01841 -0.02886 -0.28189 25 7 H 1S -0.17859 0.15944 0.02324 0.06203 0.12812 26 8 H 1S 0.16439 -0.11503 -0.03373 0.02890 0.04099 27 9 H 1S 0.12278 -0.14270 0.20603 0.09538 -0.05851 28 10 C 1S -0.03306 -0.04092 0.00307 0.00331 0.03004 29 1PX 0.01334 0.05137 -0.29638 0.20686 0.00071 30 1PY -0.17295 0.05659 0.27197 0.37687 -0.14764 31 1PZ -0.26539 0.26237 0.12249 0.06001 0.15398 32 11 C 1S -0.03885 -0.02668 -0.00106 -0.02874 0.01766 33 1PX 0.31780 -0.02219 -0.03356 0.03409 -0.00215 34 1PY -0.22090 -0.25371 -0.00260 0.30777 0.12043 35 1PZ 0.15737 -0.13014 -0.16968 -0.00186 -0.15687 36 12 H 1S -0.06529 0.21069 -0.16878 -0.06331 -0.05286 37 13 H 1S -0.02126 0.01383 -0.23532 0.08906 0.08112 38 14 H 1S -0.24363 -0.15756 0.02574 0.19868 0.12737 39 15 H 1S 0.16618 -0.10292 -0.12302 -0.00522 -0.10306 40 16 H 1S 0.16387 -0.12543 -0.21394 -0.25617 0.07462 41 17 O 1S -0.08668 -0.09473 -0.07436 0.00062 -0.13146 42 1PX -0.00540 -0.20121 -0.11036 0.06637 0.07023 43 1PY -0.03336 -0.16141 -0.00512 -0.00469 -0.10281 44 1PZ 0.41537 0.19973 0.06924 -0.05489 0.19112 45 18 O 1S 0.01447 -0.04426 -0.09210 0.16035 -0.04444 46 1PX -0.00561 -0.13488 -0.10099 -0.02418 -0.10134 47 1PY 0.01891 0.03285 0.12569 -0.05703 0.39301 48 1PZ 0.06299 0.06940 -0.13751 0.48975 0.01290 49 19 S 1S -0.03567 -0.04594 0.00192 0.00255 -0.07238 50 1PX -0.04654 -0.04181 0.07933 -0.35374 0.03917 51 1PY -0.01390 0.06293 0.11229 -0.05368 0.29830 52 1PZ 0.07241 0.14119 0.04329 0.14695 0.09121 53 1D 0 -0.01227 0.02120 0.01137 0.03198 0.00999 54 1D+1 -0.01097 0.00460 0.02364 -0.06307 0.01073 55 1D-1 0.02786 0.01060 0.02418 -0.02160 0.04718 56 1D+2 -0.01562 -0.00415 0.03821 -0.04433 -0.01684 57 1D-2 0.00395 -0.02676 -0.00064 0.01605 0.02869 21 22 23 24 25 O O O O O Eigenvalues -- -0.47522 -0.46836 -0.45467 -0.44918 -0.40690 1 1 C 1S 0.00399 -0.01104 -0.01986 0.00390 -0.00698 2 1PX -0.28402 0.21109 0.11689 0.07151 -0.05241 3 1PY -0.24556 -0.05716 -0.07449 -0.27261 -0.01308 4 1PZ 0.16058 0.28835 -0.02699 -0.09354 -0.05167 5 2 C 1S -0.04599 0.00733 0.01904 -0.00071 0.03472 6 1PX 0.16307 -0.26754 -0.10388 -0.03821 0.10836 7 1PY 0.10538 0.03763 0.07484 0.28201 0.06049 8 1PZ 0.23519 0.17607 -0.01622 -0.05790 -0.05718 9 3 C 1S 0.02726 -0.01670 -0.01579 0.00348 -0.02674 10 1PX -0.23494 0.14570 0.06316 0.06397 -0.08798 11 1PY -0.08579 0.01249 -0.07056 -0.31110 -0.06703 12 1PZ 0.12123 0.12170 0.02590 -0.04541 -0.06557 13 4 C 1S -0.05184 0.04018 -0.02448 0.00669 -0.00344 14 1PX -0.00539 -0.13334 -0.23185 -0.06421 0.01587 15 1PY -0.02223 0.02952 0.06392 0.32038 0.07786 16 1PZ 0.06494 0.11114 -0.07084 0.02636 0.07216 17 5 C 1S 0.02102 -0.03557 0.00643 -0.00017 0.01214 18 1PX -0.18474 0.13849 0.21473 0.07365 -0.01321 19 1PY -0.20961 -0.01938 -0.07145 -0.26927 -0.02514 20 1PZ 0.10178 0.23518 -0.03870 -0.03171 0.06111 21 6 C 1S -0.03461 0.01993 -0.00274 0.00528 -0.00436 22 1PX 0.14575 -0.24479 -0.18724 -0.04963 0.01547 23 1PY 0.19209 0.03401 0.06966 0.28389 0.01843 24 1PZ 0.21793 0.24657 -0.07505 -0.05084 0.02120 25 7 H 1S 0.05260 -0.17282 0.10509 -0.05510 0.03111 26 8 H 1S 0.28418 -0.14934 -0.04993 0.10287 0.04788 27 9 H 1S -0.10274 -0.05531 -0.06463 -0.24092 -0.02299 28 10 C 1S -0.05411 0.05957 0.05629 0.01872 0.07617 29 1PX 0.06250 -0.13937 -0.06231 -0.17231 0.23189 30 1PY -0.15439 -0.01705 0.15793 0.11561 0.19934 31 1PZ 0.09424 -0.24997 0.13698 -0.05138 -0.04648 32 11 C 1S 0.07064 -0.04637 -0.00060 0.01236 -0.00420 33 1PX -0.06084 0.03659 0.17680 -0.09181 0.01810 34 1PY 0.06372 0.10372 0.02676 -0.15912 -0.16245 35 1PZ -0.19134 -0.16188 -0.02799 0.11850 0.11118 36 12 H 1S -0.13037 -0.04034 -0.07874 -0.24124 -0.01883 37 13 H 1S -0.08121 0.18775 0.16872 0.13982 -0.01065 38 14 H 1S 0.12775 0.07744 -0.00111 -0.14114 -0.16808 39 15 H 1S -0.11845 -0.14357 0.02848 0.07469 0.11495 40 16 H 1S 0.05425 0.09800 -0.12247 -0.07980 -0.08930 41 17 O 1S -0.11375 -0.07690 -0.07930 0.08785 0.04195 42 1PX -0.26903 0.04142 -0.12221 0.01043 -0.13629 43 1PY -0.28236 0.06675 -0.13230 0.05320 0.32756 44 1PZ 0.00494 0.22274 0.16904 -0.10946 -0.28761 45 18 O 1S 0.05572 -0.01093 0.08899 -0.05665 0.02103 46 1PX 0.08985 -0.09091 0.57407 -0.27648 0.18717 47 1PY 0.09272 0.35913 -0.13745 -0.18746 0.65550 48 1PZ 0.05944 0.06642 -0.28525 0.05077 -0.09791 49 19 S 1S 0.07810 -0.02133 0.15650 -0.08940 0.07189 50 1PX -0.06683 -0.04673 0.04700 0.00655 -0.04224 51 1PY 0.09669 0.13868 -0.04959 -0.07272 -0.05553 52 1PZ -0.08716 0.09813 -0.29920 0.13841 -0.05367 53 1D 0 -0.00820 0.00853 -0.09591 0.03849 0.00607 54 1D+1 -0.00344 -0.00210 -0.06211 0.04362 -0.04957 55 1D-1 0.00752 0.05637 -0.00394 -0.02344 0.05691 56 1D+2 -0.01160 0.00265 0.03176 0.00652 0.07664 57 1D-2 -0.03068 0.06789 -0.03863 -0.02599 0.18997 26 27 28 29 30 O O O O V Eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 -0.00416 1 1 C 1S 0.00549 0.00057 0.00282 0.00828 0.00110 2 1PX -0.06348 -0.02941 0.06319 0.01920 -0.06030 3 1PY -0.03047 -0.02169 0.03109 -0.00526 -0.03581 4 1PZ 0.03224 0.27790 -0.44726 0.04097 0.49865 5 2 C 1S 0.02651 -0.00312 -0.00769 -0.02084 0.00204 6 1PX 0.10074 -0.07765 -0.01388 -0.02179 0.03582 7 1PY 0.06544 -0.03571 -0.00322 -0.00144 0.01730 8 1PZ 0.02931 0.55719 0.00161 -0.15313 -0.26576 9 3 C 1S -0.00488 -0.00255 0.00394 0.00929 0.01875 10 1PX -0.06406 -0.02604 -0.05104 0.07286 0.05228 11 1PY -0.08085 -0.02732 -0.02665 -0.01151 0.01878 12 1PZ -0.04057 0.24929 0.46433 -0.13381 -0.24336 13 4 C 1S 0.07539 0.00856 0.01676 0.02138 0.00408 14 1PX 0.23464 0.03883 -0.03834 0.02681 -0.05771 15 1PY 0.16643 0.02747 -0.02351 0.01552 -0.01676 16 1PZ 0.01286 -0.26933 0.49433 -0.11609 0.49313 17 5 C 1S -0.02704 0.00493 -0.00632 0.01006 -0.01085 18 1PX -0.12906 0.07369 -0.01554 0.00674 0.02592 19 1PY -0.03341 0.03011 -0.00067 -0.00360 0.01940 20 1PZ -0.00506 -0.54702 0.04043 0.08592 -0.31215 21 6 C 1S 0.01868 -0.00059 0.00234 0.00117 0.00343 22 1PX 0.10099 0.03025 0.05721 -0.02659 0.02745 23 1PY 0.05131 0.02043 0.03187 -0.01355 0.01576 24 1PZ 0.05874 -0.27926 -0.43700 0.17132 -0.19131 25 7 H 1S 0.00734 -0.05422 -0.08838 0.09795 0.05350 26 8 H 1S 0.06440 -0.00237 -0.00406 -0.01364 0.00041 27 9 H 1S -0.03602 -0.00346 -0.00153 -0.00712 -0.00036 28 10 C 1S 0.02828 -0.01655 -0.04475 -0.11677 0.00787 29 1PX 0.14513 -0.02645 -0.07308 -0.24403 0.02748 30 1PY 0.10888 -0.01650 -0.06877 -0.16410 0.02804 31 1PZ -0.02903 -0.04850 -0.05622 0.22173 0.00785 32 11 C 1S 0.00511 0.00923 -0.01116 0.02932 -0.05541 33 1PX -0.20369 0.03475 -0.01289 0.10640 -0.10501 34 1PY -0.08211 -0.06320 0.01310 -0.09901 0.06860 35 1PZ -0.15358 0.05670 -0.09943 -0.04744 0.08985 36 12 H 1S -0.03721 -0.00074 -0.00078 0.00174 -0.00238 37 13 H 1S -0.05829 0.00358 -0.00162 0.00633 -0.00263 38 14 H 1S -0.00579 -0.06904 0.03043 -0.08343 0.05579 39 15 H 1S -0.21918 0.07709 -0.11178 0.02712 -0.07639 40 16 H 1S -0.05754 0.01681 0.04648 -0.00995 -0.03880 41 17 O 1S 0.01196 0.00288 -0.01971 -0.06241 0.10092 42 1PX 0.55830 0.04317 -0.05249 0.00871 -0.05968 43 1PY 0.28620 0.11623 0.06262 0.23432 -0.14612 44 1PZ 0.42379 -0.06538 0.08564 -0.00768 0.16564 45 18 O 1S 0.01616 0.01323 0.02085 0.03235 0.01356 46 1PX 0.26531 -0.01672 0.00144 -0.11699 -0.09590 47 1PY -0.07818 0.06261 0.05835 0.02027 0.11932 48 1PZ 0.02081 0.11164 0.16340 0.47893 0.01629 49 19 S 1S 0.05433 0.08612 0.14763 0.38281 -0.05222 50 1PX 0.00703 -0.00668 -0.02489 0.13121 0.11036 51 1PY -0.04997 -0.04853 -0.04359 -0.05127 -0.24308 52 1PZ 0.01633 -0.07357 -0.10139 -0.44693 -0.15087 53 1D 0 -0.04948 0.02956 0.03110 0.15056 0.00993 54 1D+1 -0.09956 -0.01556 -0.02519 -0.04593 0.01607 55 1D-1 0.01518 0.01417 0.02959 0.05707 0.04870 56 1D+2 -0.05090 -0.01389 -0.02634 -0.09261 -0.02007 57 1D-2 0.04840 0.03155 0.01573 0.00017 -0.01869 31 32 33 34 35 V V V V V Eigenvalues -- -0.00128 0.01080 0.03006 0.04475 0.08389 1 1 C 1S -0.00025 -0.00089 0.00841 0.00388 -0.00071 2 1PX 0.00060 -0.03499 0.00583 0.01278 -0.05285 3 1PY -0.00121 -0.01811 -0.00791 -0.00294 -0.02912 4 1PZ -0.00214 0.26908 0.03526 -0.03493 0.41845 5 2 C 1S -0.00869 0.00016 -0.04170 0.00722 0.00462 6 1PX 0.04954 0.01698 -0.05768 0.01405 0.05360 7 1PY 0.02528 0.01271 -0.03998 0.00455 0.02920 8 1PZ -0.46440 -0.12716 0.08200 0.00291 -0.39213 9 3 C 1S -0.00085 -0.03242 0.03609 0.04745 -0.00226 10 1PX -0.07542 -0.01001 0.03186 0.07045 -0.04201 11 1PY -0.03044 0.00337 -0.01213 -0.02201 -0.03254 12 1PZ 0.49022 -0.13367 -0.15905 0.04439 0.37967 13 4 C 1S 0.00449 0.01206 0.01155 -0.03491 -0.01608 14 1PX 0.00444 -0.01878 -0.00269 -0.02787 0.03675 15 1PY -0.00293 -0.01733 -0.01645 -0.01785 0.00249 16 1PZ -0.03385 0.26345 -0.04702 -0.00059 -0.34698 17 5 C 1S -0.00459 0.01121 -0.01372 0.01181 0.01519 18 1PX 0.05073 0.02139 -0.03458 0.02001 -0.03430 19 1PY 0.02846 0.00275 -0.00220 -0.00632 -0.03059 20 1PZ -0.46035 -0.08979 0.13974 -0.03531 0.38798 21 6 C 1S 0.00135 -0.00312 0.00344 -0.00247 -0.00572 22 1PX -0.05557 0.01612 0.01812 -0.00919 0.04427 23 1PY -0.03202 0.00943 0.00725 -0.00776 0.02308 24 1PZ 0.47224 -0.15835 -0.14024 0.05006 -0.41416 25 7 H 1S -0.08881 -0.00654 -0.02577 -0.05517 -0.07121 26 8 H 1S -0.00077 0.00021 -0.01248 0.00080 -0.00037 27 9 H 1S -0.00047 -0.00292 -0.00332 -0.00147 -0.00201 28 10 C 1S -0.05322 -0.02202 -0.19857 0.11102 0.02047 29 1PX -0.08969 -0.06129 -0.30075 0.21331 0.03632 30 1PY -0.06450 -0.06265 -0.24411 0.13776 0.03081 31 1PZ 0.02851 0.02463 0.19984 -0.13229 -0.01427 32 11 C 1S -0.01503 0.05199 -0.07243 0.01326 0.05565 33 1PX -0.02866 0.14384 -0.14859 -0.01457 0.07555 34 1PY 0.00961 -0.07138 0.06677 -0.01705 -0.05798 35 1PZ 0.02483 -0.12880 0.12422 -0.01449 -0.09438 36 12 H 1S 0.00321 0.00157 0.00250 -0.00039 0.00017 37 13 H 1S -0.00089 0.00228 -0.00272 0.00521 0.00390 38 14 H 1S -0.00381 -0.05282 0.00111 0.01442 0.00091 39 15 H 1S 0.01130 -0.00963 0.02498 0.02389 0.05115 40 16 H 1S 0.02801 0.05306 -0.02939 0.03090 0.02032 41 17 O 1S 0.01486 -0.17199 0.09656 0.02552 -0.02043 42 1PX -0.01051 -0.05812 -0.08226 -0.11012 0.10932 43 1PY 0.02392 0.31464 0.00243 -0.13151 -0.06752 44 1PZ -0.01785 -0.21793 0.00818 -0.06157 -0.07145 45 18 O 1S -0.01884 -0.03854 -0.10475 -0.16295 0.00212 46 1PX 0.09826 0.18890 0.31309 0.13977 -0.01966 47 1PY 0.02822 -0.25900 0.13454 -0.02985 0.03265 48 1PZ -0.00946 0.01477 0.07466 0.31246 -0.00344 49 19 S 1S 0.05991 0.14301 0.20096 0.01983 -0.03841 50 1PX -0.10162 -0.14294 -0.06856 0.71382 0.02851 51 1PY -0.07639 0.56890 -0.33027 0.11239 -0.08213 52 1PZ 0.17498 0.25012 0.53573 0.19115 -0.00552 53 1D 0 -0.03172 0.01482 -0.09656 -0.06910 -0.03123 54 1D+1 -0.01451 -0.05903 -0.10735 -0.33903 0.00481 55 1D-1 0.01513 -0.08396 0.08436 -0.06059 -0.01796 56 1D+2 -0.01424 0.06121 -0.11125 -0.14443 -0.04237 57 1D-2 -0.00350 0.03136 -0.06733 0.00419 -0.00787 36 37 38 39 40 V V V V V Eigenvalues -- 0.11188 0.12387 0.13384 0.15742 0.16469 1 1 C 1S 0.03558 0.06593 0.04384 0.07422 0.00757 2 1PX 0.08333 0.10456 0.12882 -0.03892 0.24927 3 1PY -0.04397 0.01208 -0.18327 0.17813 0.01602 4 1PZ -0.03853 0.03571 0.01179 0.00070 0.02845 5 2 C 1S 0.00520 0.05037 -0.10780 -0.03512 0.03844 6 1PX 0.08380 0.20612 0.02883 -0.04475 0.38982 7 1PY -0.01774 0.07109 -0.16133 0.12618 0.15424 8 1PZ 0.06503 0.00368 -0.02122 0.01586 0.07153 9 3 C 1S 0.04960 0.10390 0.21178 0.37258 -0.31329 10 1PX 0.23924 0.29218 0.29613 0.20187 0.10878 11 1PY -0.14191 0.08699 -0.33425 0.32331 0.23927 12 1PZ -0.06306 0.09592 0.04716 0.01748 0.00412 13 4 C 1S 0.05173 0.14646 -0.14022 -0.33348 -0.26592 14 1PX 0.20264 0.34609 -0.07730 -0.30796 0.03783 15 1PY -0.03464 0.29522 -0.31978 0.29195 -0.21616 16 1PZ 0.16651 -0.03601 -0.05842 0.02346 -0.00529 17 5 C 1S 0.07761 -0.02976 0.09668 0.03609 0.02115 18 1PX 0.17927 0.13893 0.07678 -0.05722 0.29968 19 1PY -0.03952 0.08271 -0.13255 0.13936 -0.05380 20 1PZ -0.06378 0.06874 0.01736 -0.01798 0.03394 21 6 C 1S 0.02548 0.07845 -0.00349 -0.08088 -0.03326 22 1PX 0.04198 0.13803 -0.02090 -0.05134 0.18288 23 1PY -0.00442 0.12655 -0.16972 0.16644 0.02993 24 1PZ 0.05978 -0.00345 -0.02365 0.01415 0.02324 25 7 H 1S -0.02818 -0.06831 -0.06619 -0.10693 -0.10925 26 8 H 1S 0.01265 0.07483 -0.06392 0.01549 0.24338 27 9 H 1S -0.05063 0.00715 -0.11476 0.20286 0.08215 28 10 C 1S -0.11717 -0.11500 -0.14774 -0.13142 0.00856 29 1PX 0.15891 0.22059 0.37384 0.18396 -0.13806 30 1PY -0.14648 -0.10121 -0.22733 -0.05067 0.17364 31 1PZ 0.06486 0.07496 0.07152 0.13734 0.11447 32 11 C 1S 0.09796 -0.31908 0.06863 0.19144 0.07319 33 1PX 0.49628 0.15220 -0.33332 -0.12233 -0.13609 34 1PY -0.12743 0.39592 -0.10805 -0.10606 -0.17757 35 1PZ -0.28028 0.21487 0.09021 -0.12951 0.06328 36 12 H 1S 0.00675 -0.07909 0.09133 -0.21376 0.07596 37 13 H 1S 0.05078 0.02407 0.08182 -0.05630 0.22266 38 14 H 1S 0.11560 -0.08282 0.01731 -0.12179 0.11682 39 15 H 1S -0.04338 0.01203 -0.00934 0.02697 -0.08300 40 16 H 1S -0.08302 0.03321 -0.11911 0.11655 0.22815 41 17 O 1S -0.10299 0.03711 0.03254 -0.01951 0.01447 42 1PX 0.28549 -0.20501 -0.07082 0.07506 0.02006 43 1PY -0.16307 0.04391 0.09334 0.00626 0.02753 44 1PZ -0.27794 0.12425 0.10421 -0.03601 0.00423 45 18 O 1S -0.00129 0.00245 0.01671 0.00712 -0.00062 46 1PX 0.00719 0.01062 -0.00232 0.00664 0.00616 47 1PY 0.10293 -0.03644 -0.04100 0.02102 -0.00037 48 1PZ -0.02465 0.00019 -0.02958 -0.02341 -0.00274 49 19 S 1S -0.05537 0.02863 0.01207 -0.00650 0.00643 50 1PX -0.01823 -0.02322 -0.07309 -0.04338 -0.00483 51 1PY -0.22411 0.11562 0.10457 -0.02646 -0.02340 52 1PZ 0.07740 -0.02796 -0.04716 0.00386 0.00831 53 1D 0 -0.10743 0.06634 0.08276 0.01151 0.04747 54 1D+1 0.07237 -0.01034 0.01769 0.04758 -0.02647 55 1D-1 -0.06447 0.00814 -0.00557 -0.02308 0.06018 56 1D+2 -0.17043 0.06436 0.03590 -0.07285 0.03238 57 1D-2 -0.10052 0.01604 0.08504 -0.04344 -0.02359 41 42 43 44 45 V V V V V Eigenvalues -- 0.16926 0.17405 0.17636 0.18299 0.19064 1 1 C 1S 0.10985 -0.20593 0.09625 0.13846 -0.16888 2 1PX -0.14800 -0.13149 0.33332 0.13444 -0.11398 3 1PY 0.46765 -0.16823 -0.12875 -0.02528 0.05090 4 1PZ 0.01824 -0.02656 0.03844 0.00942 -0.01440 5 2 C 1S -0.00572 -0.09859 -0.25342 -0.23104 0.16571 6 1PX -0.23419 -0.32634 0.21140 -0.03828 -0.09454 7 1PY 0.05700 -0.11381 -0.18803 -0.25460 0.10199 8 1PZ -0.03557 -0.05188 -0.00042 -0.00485 0.00519 9 3 C 1S -0.03326 0.30066 0.08059 0.08801 -0.09841 10 1PX -0.02589 -0.31125 -0.12668 -0.18237 0.07829 11 1PY -0.24068 0.06976 0.09592 -0.25000 -0.03657 12 1PZ 0.00320 -0.03314 0.02435 -0.09113 -0.02207 13 4 C 1S -0.00624 -0.35247 -0.01982 0.20127 -0.04809 14 1PX 0.07734 0.29488 -0.16903 -0.14398 0.10399 15 1PY -0.26377 0.10285 0.09219 -0.02103 -0.15250 16 1PZ -0.02163 0.03092 -0.00154 0.00935 0.07615 17 5 C 1S -0.04554 0.09850 -0.23959 -0.27173 0.01865 18 1PX 0.31209 0.41156 0.06397 0.00576 0.13412 19 1PY 0.15336 -0.04739 0.20738 0.21323 -0.09400 20 1PZ 0.05210 0.05131 0.01554 0.00434 -0.01290 21 6 C 1S -0.08187 0.19896 0.13662 0.12937 0.02883 22 1PX 0.13799 0.21863 0.26037 0.17150 0.03166 23 1PY 0.52208 -0.12923 0.02927 0.15718 -0.02530 24 1PZ 0.04895 0.01463 0.03289 0.03403 0.00980 25 7 H 1S 0.08396 0.04873 0.33644 -0.34288 -0.06225 26 8 H 1S 0.08560 -0.05131 0.12604 -0.01798 0.07512 27 9 H 1S 0.11008 -0.00192 0.00287 -0.07794 -0.02626 28 10 C 1S 0.02869 -0.03505 0.01051 0.00307 0.01219 29 1PX 0.02054 -0.02762 -0.07549 0.06345 0.01259 30 1PY -0.11278 0.08642 -0.14993 0.26145 0.03629 31 1PZ -0.09830 -0.01066 -0.30196 0.31677 0.04770 32 11 C 1S -0.00966 0.06067 0.04182 -0.05611 -0.07442 33 1PX -0.05991 0.02694 -0.07194 0.01768 -0.23781 34 1PY -0.07524 0.02810 0.04251 -0.01746 0.27008 35 1PZ 0.05673 0.08737 -0.16454 -0.08680 -0.45089 36 12 H 1S -0.09882 0.01725 -0.00292 0.00770 0.10444 37 13 H 1S -0.01343 0.10841 0.13288 -0.00826 0.01320 38 14 H 1S 0.09417 -0.04887 -0.14680 0.03098 -0.36183 39 15 H 1S -0.02963 -0.13838 0.15587 0.11169 0.54245 40 16 H 1S -0.18689 0.11661 -0.28432 0.35852 0.04310 41 17 O 1S 0.00999 0.00562 -0.01304 -0.00718 -0.01175 42 1PX -0.01958 -0.00401 0.02388 0.02316 0.03187 43 1PY 0.01453 -0.00153 -0.00933 -0.01658 -0.00175 44 1PZ 0.01979 -0.00593 -0.00599 -0.00361 0.04804 45 18 O 1S -0.00060 -0.00097 -0.00541 0.01048 0.00526 46 1PX -0.00176 -0.00131 -0.00892 -0.00362 -0.00852 47 1PY -0.01905 -0.00020 -0.00411 0.01668 0.02354 48 1PZ 0.00355 0.00227 0.02006 -0.02816 -0.00608 49 19 S 1S 0.00334 -0.00156 -0.00045 -0.01602 -0.00630 50 1PX 0.00283 0.00706 0.01761 -0.01498 -0.00814 51 1PY 0.02544 -0.00062 0.00446 -0.02139 -0.01333 52 1PZ -0.00282 0.00000 0.00950 -0.02567 -0.01929 53 1D 0 -0.00191 0.00262 -0.13797 0.12475 -0.04793 54 1D+1 -0.00810 -0.01364 0.04005 -0.03875 0.04593 55 1D-1 0.00138 0.00381 -0.02213 -0.00901 -0.00651 56 1D+2 0.02125 0.01587 -0.02381 -0.00676 -0.06864 57 1D-2 0.07386 0.00335 0.04639 -0.08025 -0.12087 46 47 48 49 50 V V V V V Eigenvalues -- 0.19571 0.19953 0.20469 0.20769 0.20974 1 1 C 1S 0.41286 0.14735 -0.05785 0.00009 0.02040 2 1PX 0.05808 -0.04192 0.06532 0.01568 -0.02232 3 1PY 0.05409 -0.05692 0.07760 0.00644 -0.05454 4 1PZ 0.01046 -0.00836 0.01426 0.00237 -0.01011 5 2 C 1S -0.24879 -0.07270 -0.31020 0.01379 -0.02053 6 1PX 0.13423 0.03553 -0.14308 0.02041 0.02268 7 1PY -0.10746 -0.01421 0.26345 -0.03412 -0.00644 8 1PZ 0.00895 0.00049 -0.00131 0.00015 0.01475 9 3 C 1S -0.01332 0.06626 0.10911 -0.03256 -0.02286 10 1PX -0.15942 -0.03405 -0.05153 -0.04983 -0.10878 11 1PY -0.07892 0.03629 -0.09758 0.03370 0.10132 12 1PZ -0.02515 0.00774 -0.01559 -0.00344 -0.05495 13 4 C 1S -0.02793 -0.08018 0.07297 0.00064 -0.04239 14 1PX 0.19942 0.10940 0.00895 0.01516 0.05800 15 1PY -0.08706 0.07856 0.13947 -0.01192 0.02648 16 1PZ 0.02299 0.03156 0.00823 0.00971 0.03311 17 5 C 1S 0.31433 0.15931 -0.20364 0.04723 0.12950 18 1PX -0.06090 -0.00294 -0.11415 -0.00921 -0.01216 19 1PY -0.09796 -0.00804 -0.33900 0.03977 0.10425 20 1PZ -0.01674 -0.00381 -0.03170 -0.00197 -0.00290 21 6 C 1S -0.39352 -0.08534 -0.20992 -0.03176 -0.06824 22 1PX -0.08793 -0.04142 0.06890 0.02003 0.08228 23 1PY 0.04957 -0.01300 -0.06391 -0.02518 -0.09099 24 1PZ -0.00468 -0.00458 0.00327 0.00174 0.00624 25 7 H 1S 0.06784 0.21479 -0.05409 -0.05383 -0.44017 26 8 H 1S -0.25260 -0.17782 0.12141 0.01429 -0.06246 27 9 H 1S 0.08084 0.03646 0.48489 -0.03539 0.02188 28 10 C 1S -0.04301 -0.17181 0.02560 0.14971 0.35542 29 1PX -0.04725 -0.01973 0.04712 -0.01201 -0.06632 30 1PY 0.12475 0.06859 -0.03879 -0.05534 -0.19963 31 1PZ -0.02358 -0.11192 0.02903 -0.05272 0.25688 32 11 C 1S 0.13895 -0.42102 -0.08309 0.12108 -0.06326 33 1PX -0.00369 -0.04574 0.06744 0.04198 0.00125 34 1PY 0.24130 -0.25305 -0.00114 0.10003 -0.01461 35 1PZ -0.01153 -0.17672 -0.00342 -0.03450 -0.07635 36 12 H 1S -0.15226 -0.13491 0.43392 -0.06416 -0.18783 37 13 H 1S 0.22488 0.04132 0.23170 0.04979 0.15321 38 14 H 1S -0.29515 0.44570 0.05301 -0.15103 0.04460 39 15 H 1S -0.06631 0.41026 0.03415 -0.05442 0.10640 40 16 H 1S 0.11729 0.12969 -0.05631 -0.15655 -0.29102 41 17 O 1S 0.00290 -0.00291 -0.00249 0.00302 0.00696 42 1PX 0.00013 0.00448 -0.00766 0.02674 0.01569 43 1PY -0.00327 -0.01200 -0.01827 -0.09983 -0.07887 44 1PZ 0.00152 0.02135 -0.00040 -0.05472 0.01375 45 18 O 1S -0.00128 -0.00037 0.00238 0.00711 0.01226 46 1PX -0.01183 0.01783 0.00375 0.08347 -0.06374 47 1PY 0.02458 -0.05187 -0.00895 -0.06296 -0.06208 48 1PZ 0.01676 -0.02743 -0.01380 -0.14983 0.02531 49 19 S 1S -0.00028 -0.01127 -0.00495 -0.04609 -0.00062 50 1PX 0.01092 -0.00904 -0.00339 -0.01166 0.00541 51 1PY -0.01087 0.00475 0.00321 -0.00140 -0.02747 52 1PZ -0.00736 0.01777 -0.00108 0.06587 -0.03772 53 1D 0 -0.09385 0.13747 0.06584 0.72300 -0.18963 54 1D+1 0.01670 -0.06139 -0.01513 -0.09350 -0.07492 55 1D-1 -0.04282 0.22033 -0.00693 0.36043 -0.07296 56 1D+2 0.01402 0.02696 -0.02243 -0.37754 0.11447 57 1D-2 -0.09338 0.13390 0.05505 0.10927 0.48535 51 52 53 54 55 V V V V V Eigenvalues -- 0.21366 0.21552 0.21825 0.22188 0.22961 1 1 C 1S 0.02141 -0.33413 -0.06530 -0.10176 0.00162 2 1PX 0.03521 0.28026 0.20760 -0.25788 0.01000 3 1PY 0.02551 0.26398 -0.18370 -0.20520 0.00862 4 1PZ 0.00546 0.05293 0.01330 -0.04580 0.00220 5 2 C 1S 0.00243 -0.00291 -0.32463 0.03601 -0.01484 6 1PX 0.01569 -0.17105 0.03202 -0.07294 -0.01083 7 1PY -0.00787 -0.12414 0.25633 0.31313 -0.01567 8 1PZ 0.00435 -0.03076 0.02049 0.01002 -0.00374 9 3 C 1S 0.00619 0.08107 -0.06636 -0.11821 0.03861 10 1PX 0.07206 -0.04367 -0.06882 0.17110 -0.00739 11 1PY -0.04808 -0.13248 -0.13020 -0.14784 0.00105 12 1PZ -0.00227 -0.01141 -0.01866 0.02130 0.00156 13 4 C 1S 0.01844 0.07558 0.00891 0.18188 -0.00658 14 1PX -0.01713 0.03308 0.10983 -0.13875 -0.01198 15 1PY -0.02581 -0.00049 -0.15030 -0.12480 0.01923 16 1PZ 0.00787 0.00145 0.00742 -0.02948 0.00504 17 5 C 1S -0.08200 0.23083 0.19433 -0.04270 -0.01129 18 1PX 0.03890 -0.19427 0.07954 -0.08214 -0.00357 19 1PY -0.10017 0.11920 0.14186 0.33633 -0.01003 20 1PZ -0.00454 -0.01656 0.01662 0.01064 -0.00221 21 6 C 1S 0.08414 -0.19172 0.30674 0.02166 -0.00363 22 1PX -0.11882 -0.02950 -0.28880 0.35350 -0.00282 23 1PY 0.09963 -0.21484 -0.03680 -0.20040 0.00542 24 1PZ -0.00686 -0.01726 -0.03751 0.02884 0.00045 25 7 H 1S 0.13739 0.06918 -0.02738 0.10839 -0.09284 26 8 H 1S 0.02553 0.55279 0.09137 -0.20625 0.00891 27 9 H 1S -0.02095 -0.09855 0.43137 0.23070 0.00302 28 10 C 1S -0.24215 -0.10796 0.04405 -0.14478 0.10751 29 1PX -0.02859 0.02545 -0.01242 0.03359 0.07865 30 1PY 0.10818 0.06110 0.00831 0.06391 -0.08933 31 1PZ 0.02933 -0.00603 0.00268 -0.03114 0.02331 32 11 C 1S 0.14954 -0.02990 0.00150 0.07930 0.05671 33 1PX 0.04918 0.03205 -0.02231 0.01105 0.04025 34 1PY 0.10951 0.01644 0.03618 0.02848 0.00122 35 1PZ -0.04124 0.00582 -0.01406 0.02806 -0.03344 36 12 H 1S 0.15517 -0.27956 -0.23324 -0.24756 0.01627 37 13 H 1S -0.19142 0.18001 -0.42200 0.32188 -0.00160 38 14 H 1S -0.17625 0.02437 -0.02595 -0.05279 -0.03658 39 15 H 1S -0.06888 0.00340 0.01825 -0.06937 -0.01915 40 16 H 1S 0.23649 0.11143 -0.03662 0.11229 -0.11486 41 17 O 1S 0.00755 0.00104 0.00265 -0.00048 -0.01233 42 1PX 0.04058 -0.00226 0.00058 -0.00037 0.06326 43 1PY -0.13016 -0.01139 0.00201 -0.00367 0.00422 44 1PZ -0.05422 -0.00249 0.00913 -0.01941 -0.07999 45 18 O 1S 0.00735 0.00011 0.00084 -0.00110 0.01033 46 1PX -0.04423 -0.00577 0.00051 -0.00180 -0.06811 47 1PY -0.12615 -0.00977 0.01081 -0.01876 -0.04170 48 1PZ 0.00007 0.00491 -0.00332 0.00313 0.03232 49 19 S 1S -0.02204 -0.00228 -0.00149 -0.00222 -0.01897 50 1PX -0.00619 -0.00229 0.00186 -0.00273 -0.00446 51 1PY -0.04266 -0.00370 -0.00128 0.00311 0.02605 52 1PZ 0.01411 -0.00022 -0.00363 0.00717 -0.01828 53 1D 0 -0.20827 -0.04077 0.03846 -0.07114 -0.17616 54 1D+1 -0.05600 -0.01055 -0.01842 0.02908 -0.25480 55 1D-1 0.32357 0.03135 -0.03001 0.11906 0.70832 56 1D+2 0.01592 0.03505 0.01377 -0.02807 0.43590 57 1D-2 0.68006 0.05377 -0.05353 0.04632 -0.36541 56 57 V V Eigenvalues -- 0.23363 0.26550 1 1 C 1S -0.01024 0.00131 2 1PX -0.02879 0.00221 3 1PY -0.00576 -0.00015 4 1PZ -0.00382 0.00026 5 2 C 1S 0.03215 -0.00463 6 1PX -0.00071 -0.00075 7 1PY 0.02591 -0.00378 8 1PZ 0.00159 -0.00047 9 3 C 1S -0.00464 0.00272 10 1PX 0.06093 -0.01002 11 1PY -0.00040 -0.00292 12 1PZ 0.00690 -0.00062 13 4 C 1S 0.01030 0.00173 14 1PX -0.02895 0.00115 15 1PY -0.01039 -0.00068 16 1PZ 0.00879 0.00349 17 5 C 1S -0.01927 0.00036 18 1PX -0.00349 0.00055 19 1PY 0.01268 0.00024 20 1PZ -0.00288 -0.00048 21 6 C 1S 0.00304 0.00018 22 1PX 0.02452 -0.00072 23 1PY -0.00483 0.00051 24 1PZ 0.00343 0.00003 25 7 H 1S 0.10817 -0.03090 26 8 H 1S -0.01356 0.00032 27 9 H 1S -0.00422 0.00131 28 10 C 1S -0.14080 0.05340 29 1PX -0.06643 0.04319 30 1PY -0.06396 0.02808 31 1PZ -0.03265 -0.00684 32 11 C 1S 0.09134 0.03087 33 1PX 0.03756 0.02295 34 1PY 0.04218 0.00676 35 1PZ -0.09933 -0.04044 36 12 H 1S 0.00574 0.00042 37 13 H 1S 0.01669 -0.00066 38 14 H 1S -0.08579 -0.01709 39 15 H 1S 0.01040 0.00409 40 16 H 1S 0.03014 -0.00834 41 17 O 1S 0.02031 0.01736 42 1PX 0.13616 0.06180 43 1PY -0.14998 -0.08946 44 1PZ -0.00851 0.00027 45 18 O 1S 0.00133 -0.13053 46 1PX 0.00077 0.24846 47 1PY 0.05392 -0.01440 48 1PZ -0.01342 0.23524 49 19 S 1S -0.02013 0.06338 50 1PX -0.02251 0.21174 51 1PY -0.14056 -0.03691 52 1PZ 0.04357 0.13116 53 1D 0 0.39310 0.22537 54 1D+1 -0.44115 0.73328 55 1D-1 -0.36793 0.09934 56 1D+2 0.60160 0.41460 57 1D-2 0.07876 0.07521 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10525 2 1PX -0.05809 1.02441 3 1PY -0.03925 0.04416 1.00302 4 1PZ -0.01035 0.00867 0.00728 0.97848 5 2 C 1S 0.29250 0.45571 -0.18892 0.04310 1.10881 6 1PX -0.44340 -0.50774 0.27882 -0.12988 0.00868 7 1PY 0.20624 0.27765 -0.01468 -0.01292 -0.06699 8 1PZ -0.04317 -0.13124 -0.01280 0.65782 -0.00488 9 3 C 1S -0.00344 -0.01933 -0.00160 -0.00334 0.29822 10 1PX -0.00059 0.00414 -0.00624 -0.00116 -0.37903 11 1PY 0.00209 0.02315 0.00590 0.00271 -0.28552 12 1PZ 0.00064 0.00355 -0.00025 0.00129 -0.07206 13 4 C 1S -0.02408 -0.01028 -0.01082 -0.00542 -0.00735 14 1PX 0.01440 -0.00615 0.01456 0.03711 0.00008 15 1PY 0.00809 0.01219 -0.01257 0.01602 0.01130 16 1PZ 0.00227 0.03954 0.02548 -0.32110 0.00087 17 5 C 1S 0.00143 -0.00840 -0.00638 0.00097 -0.02269 18 1PX -0.00058 0.00736 0.02022 0.00458 0.00147 19 1PY 0.01074 -0.00938 0.01789 0.00003 0.01613 20 1PZ 0.00083 -0.00142 0.00182 0.01113 0.00182 21 6 C 1S 0.28955 -0.05153 0.48810 0.02734 0.00149 22 1PX 0.06762 0.09883 0.09110 -0.06204 -0.00939 23 1PY -0.48667 0.09736 -0.63092 -0.07740 0.00569 24 1PZ -0.02445 -0.06152 -0.07744 0.64381 -0.00059 25 7 H 1S -0.00046 0.00013 0.00042 -0.00554 0.01362 26 8 H 1S 0.57074 -0.63308 -0.47433 -0.11179 -0.01937 27 9 H 1S -0.01543 -0.01521 0.00312 -0.00058 0.56936 28 10 C 1S 0.02448 0.03500 -0.01317 0.00918 -0.01984 29 1PX -0.03511 -0.05007 0.02029 0.00712 0.02906 30 1PY 0.01020 0.01733 -0.00589 0.00810 0.01415 31 1PZ -0.00814 -0.00949 0.00546 -0.01918 0.01003 32 11 C 1S 0.00427 0.00111 -0.00126 0.01000 0.01963 33 1PX -0.00635 -0.00314 -0.00204 0.01354 -0.03244 34 1PY -0.00717 -0.00138 -0.00101 -0.01454 -0.02315 35 1PZ -0.00159 -0.00261 -0.00040 0.00861 0.00048 36 12 H 1S 0.04413 -0.00558 0.06315 0.00525 0.00877 37 13 H 1S -0.01827 -0.00148 -0.01911 -0.00095 0.04390 38 14 H 1S -0.00139 0.00032 0.00229 -0.01642 -0.00674 39 15 H 1S -0.00177 -0.00560 -0.00375 0.03788 0.00019 40 16 H 1S 0.00452 0.00653 -0.00078 0.00153 -0.01498 41 17 O 1S -0.00055 -0.00032 0.00076 -0.00739 0.00473 42 1PX 0.00251 -0.00277 -0.00150 0.03454 0.00093 43 1PY 0.00202 0.00133 -0.00058 0.00494 0.00329 44 1PZ 0.00044 0.00398 0.00115 -0.02514 0.00117 45 18 O 1S 0.00075 0.00147 -0.00050 0.00104 -0.00201 46 1PX -0.00403 -0.00660 0.00210 -0.00162 0.01600 47 1PY -0.00226 -0.00297 0.00173 -0.00661 0.00667 48 1PZ 0.00030 0.00064 0.00044 -0.00671 -0.00380 49 19 S 1S -0.00093 -0.00072 0.00070 -0.01188 0.00858 50 1PX 0.00313 0.00430 -0.00060 -0.00183 -0.02098 51 1PY 0.00263 0.00464 -0.00182 0.00758 -0.01400 52 1PZ -0.00556 -0.01067 0.00214 0.00507 0.02616 53 1D 0 0.00110 0.00214 -0.00030 -0.00267 -0.00497 54 1D+1 0.00134 0.00234 -0.00106 0.00165 -0.00727 55 1D-1 0.00096 0.00193 -0.00016 -0.00498 -0.00224 56 1D+2 0.00096 0.00242 -0.00068 0.00050 0.00063 57 1D-2 -0.00077 -0.00178 0.00054 0.00246 0.00670 6 7 8 9 10 6 1PX 0.98438 7 1PY -0.01266 1.07204 8 1PZ -0.00857 0.00105 1.04234 9 3 C 1S 0.39970 0.29692 0.06998 1.07996 10 1PX -0.34545 -0.33768 -0.16109 -0.00871 0.91868 11 1PY -0.35226 -0.15437 -0.09486 0.00323 0.01759 12 1PZ -0.15692 -0.10013 0.62173 -0.00256 -0.00609 13 4 C 1S -0.01179 -0.01859 -0.00219 0.30293 -0.04968 14 1PX 0.00270 -0.01786 -0.00116 0.06851 0.10955 15 1PY 0.02123 0.02041 0.00260 -0.48698 0.08104 16 1PZ 0.00087 -0.00203 0.00930 -0.02098 -0.07291 17 5 C 1S 0.00554 -0.01583 -0.00144 -0.00651 -0.00030 18 1PX -0.02546 -0.00454 0.03371 -0.01455 -0.00108 19 1PY -0.00752 0.00755 0.01856 0.01562 0.01630 20 1PZ 0.03985 0.02278 -0.32287 0.00060 0.00066 21 6 C 1S 0.00345 -0.01099 -0.00054 -0.02486 0.01485 22 1PX 0.01244 0.00704 0.00426 -0.01454 -0.00076 23 1PY -0.02362 0.01735 -0.00044 0.00818 -0.01635 24 1PZ 0.00116 0.00293 -0.01284 0.00002 0.04677 25 7 H 1S 0.02279 0.01617 -0.06562 0.00953 0.00822 26 8 H 1S 0.01709 -0.01147 0.00215 0.04725 -0.04728 27 9 H 1S 0.09241 -0.79195 -0.04075 -0.01282 0.02420 28 10 C 1S -0.01920 0.00745 -0.00346 0.25088 0.40330 29 1PX 0.02819 0.02103 0.00423 -0.44276 -0.53405 30 1PY -0.00935 -0.00558 -0.00338 0.20478 0.29857 31 1PZ 0.01502 0.00285 -0.04554 -0.07360 -0.12009 32 11 C 1S 0.02398 0.02044 0.00202 -0.00740 0.00136 33 1PX -0.03937 -0.03206 -0.01482 0.01837 0.00899 34 1PY -0.02728 -0.02009 -0.00240 0.01456 -0.02083 35 1PZ 0.00076 0.00077 -0.00230 -0.00997 -0.00422 36 12 H 1S -0.00107 0.00412 0.00072 0.04582 -0.00421 37 13 H 1S -0.05676 0.02748 -0.00584 0.00704 -0.00751 38 14 H 1S -0.00840 -0.00743 0.00099 0.03618 -0.00973 39 15 H 1S -0.00014 0.00017 -0.00235 0.00091 0.00594 40 16 H 1S -0.01446 -0.01769 0.01956 0.00538 0.00579 41 17 O 1S 0.00584 0.00498 0.00557 -0.01118 -0.01073 42 1PX 0.00209 0.00062 -0.00308 0.01514 0.01528 43 1PY 0.00314 -0.00003 -0.00336 0.02100 0.02310 44 1PZ 0.00246 0.00400 -0.00121 -0.01425 -0.00818 45 18 O 1S -0.00316 -0.00131 -0.00013 0.00763 0.01233 46 1PX 0.01604 0.00862 0.02015 -0.01783 -0.02540 47 1PY 0.00728 0.00585 0.01191 -0.02142 -0.02550 48 1PZ -0.00152 -0.00163 -0.00989 -0.01057 -0.01695 49 19 S 1S 0.00990 0.00425 0.00800 0.00128 -0.00252 50 1PX -0.01543 -0.00937 -0.04045 -0.01446 -0.02326 51 1PY -0.01586 -0.01051 -0.02602 0.01574 0.02588 52 1PZ 0.02623 0.01336 0.04014 -0.01279 -0.02542 53 1D 0 -0.00418 -0.00305 -0.01320 0.00287 0.00309 54 1D+1 -0.00771 -0.00380 -0.00356 0.00878 0.01068 55 1D-1 -0.00214 -0.00075 -0.00121 0.00372 0.00656 56 1D+2 -0.00282 -0.00128 0.00236 0.01386 0.02832 57 1D-2 0.00598 0.00443 0.01013 -0.00657 -0.00508 11 12 13 14 15 11 1PY 0.94566 12 1PZ 0.00266 0.96000 13 4 C 1S 0.48531 0.02923 1.10263 14 1PX 0.10164 -0.05500 0.01783 0.97785 15 1PY -0.61693 -0.06003 0.01284 -0.00072 0.98107 16 1PZ -0.05850 0.63828 0.01250 -0.00234 0.00170 17 5 C 1S -0.00445 -0.00419 0.29935 -0.43781 0.19145 18 1PX -0.01527 -0.00646 0.45874 -0.50139 0.28087 19 1PY 0.01400 0.00253 -0.20106 0.27238 -0.01112 20 1PZ -0.00070 0.00611 0.04884 -0.11837 0.00078 21 6 C 1S -0.00489 0.00243 -0.00163 0.00341 -0.00067 22 1PX -0.01331 0.03995 -0.01700 0.01340 -0.02105 23 1PY -0.01924 0.01965 -0.00159 0.00993 0.00446 24 1PZ 0.01566 -0.32006 -0.00395 0.00378 -0.00158 25 7 H 1S -0.00696 0.04862 0.00175 0.00577 -0.00439 26 8 H 1S -0.03818 -0.00993 0.00695 -0.00606 -0.00279 27 9 H 1S 0.00383 0.00382 0.04459 0.00908 -0.06072 28 10 C 1S -0.16869 0.03268 -0.01127 -0.00322 0.02113 29 1PX 0.29114 -0.11496 0.02076 0.01468 -0.03068 30 1PY -0.03361 0.01493 -0.02027 0.00944 0.03369 31 1PZ 0.03711 0.15550 -0.00453 0.00187 -0.00415 32 11 C 1S -0.00962 -0.01640 0.24839 0.35248 0.25372 33 1PX 0.03390 -0.01719 -0.38342 -0.39361 -0.36968 34 1PY 0.01984 0.01954 -0.29494 -0.37107 -0.18671 35 1PZ -0.00752 -0.01286 -0.06126 -0.08493 -0.05200 36 12 H 1S 0.06071 0.00192 -0.01493 0.02636 -0.00228 37 13 H 1S 0.00288 -0.00138 0.04637 -0.05608 0.02593 38 14 H 1S 0.04933 0.02634 -0.01140 -0.02041 -0.00472 39 15 H 1S 0.00802 -0.05726 -0.01620 -0.02297 -0.02177 40 16 H 1S -0.01423 -0.01475 0.03846 0.00571 -0.05035 41 17 O 1S -0.00549 0.00990 0.01070 0.00652 0.01710 42 1PX 0.01086 -0.05035 0.06263 0.05693 0.04982 43 1PY -0.01071 0.00360 0.04149 0.03826 0.03883 44 1PZ -0.01893 0.03802 0.01220 0.00388 0.01346 45 18 O 1S -0.00122 -0.00449 -0.00279 -0.00362 -0.00411 46 1PX 0.01107 0.00082 -0.00271 -0.00046 0.00891 47 1PY 0.00481 0.00361 -0.00144 -0.00611 -0.00153 48 1PZ -0.00371 0.01683 0.00885 0.01162 0.00580 49 19 S 1S -0.01050 0.02859 -0.00263 0.00224 0.00449 50 1PX -0.00737 0.01719 0.02478 0.02442 0.00711 51 1PY 0.00588 -0.01030 -0.00053 0.01047 -0.00704 52 1PZ 0.01095 -0.01222 -0.00812 -0.00641 0.01497 53 1D 0 -0.00473 0.00900 0.00362 0.00347 -0.00097 54 1D+1 -0.00223 -0.00347 -0.00590 -0.00992 -0.01155 55 1D-1 -0.00805 0.01047 0.00331 0.00103 0.00283 56 1D+2 -0.00589 -0.00396 -0.01138 -0.01221 -0.00275 57 1D-2 0.00169 -0.00810 0.00829 0.00895 0.01168 16 17 18 19 20 16 1PZ 1.03890 17 5 C 1S -0.04596 1.10612 18 1PX -0.12772 -0.01199 0.96975 19 1PY -0.00130 0.07032 -0.00606 1.06337 20 1PZ 0.63913 0.00028 -0.00663 0.00486 0.98584 21 6 C 1S 0.00068 0.29190 -0.38422 -0.29916 -0.06235 22 1PX 0.00255 0.39787 -0.35826 -0.34639 -0.14212 23 1PY 0.00278 0.28622 -0.34985 -0.15945 -0.09446 24 1PZ -0.01825 0.06781 -0.14542 -0.09257 0.65129 25 7 H 1S -0.07101 0.00250 0.00360 -0.00130 -0.00211 26 8 H 1S -0.00096 0.04408 -0.04875 -0.03958 -0.00704 27 9 H 1S -0.00111 0.00955 0.00135 -0.00492 -0.00089 28 10 C 1S -0.00092 0.01990 0.02876 -0.01476 -0.00225 29 1PX 0.00200 -0.03542 -0.05024 0.02424 -0.00861 30 1PY 0.00609 0.01721 0.02311 -0.00967 -0.00187 31 1PZ -0.05109 -0.00253 -0.00371 0.00295 -0.00467 32 11 C 1S 0.03399 -0.02419 -0.02045 -0.00969 -0.01743 33 1PX -0.09333 0.01781 0.01422 -0.00602 -0.01961 34 1PY -0.04513 -0.00181 0.01877 -0.00863 0.02242 35 1PZ 0.14236 0.01501 0.01660 -0.00053 -0.00830 36 12 H 1S 0.00328 0.57006 -0.09490 0.79208 0.03317 37 13 H 1S -0.00598 -0.01889 0.01147 0.01450 0.00090 38 14 H 1S -0.01449 -0.01300 -0.01393 0.00986 0.02227 39 15 H 1S 0.02148 0.02431 0.03568 -0.00762 -0.05498 40 16 H 1S 0.02067 -0.00518 -0.00741 0.00370 0.00111 41 17 O 1S 0.02986 0.00782 0.00897 -0.00204 0.01404 42 1PX 0.02368 -0.02745 -0.02512 0.01499 -0.05509 43 1PY 0.01623 -0.00282 -0.00186 0.00224 -0.00764 44 1PZ 0.01002 0.01992 0.02112 -0.00664 0.03810 45 18 O 1S -0.00199 0.00073 0.00121 -0.00049 0.00011 46 1PX 0.01835 -0.00085 -0.00126 -0.00066 0.00122 47 1PY 0.01650 0.00349 0.00227 -0.00009 0.00979 48 1PZ -0.01122 0.00001 -0.00109 0.00066 0.00357 49 19 S 1S -0.00166 0.00536 0.00581 -0.00379 0.01008 50 1PX -0.02825 -0.00426 -0.00713 0.00519 -0.00238 51 1PY -0.04800 -0.00562 -0.00532 -0.00109 -0.00787 52 1PZ 0.04477 -0.00337 -0.00302 -0.00045 -0.00522 53 1D 0 -0.01111 0.00157 0.00127 0.00018 0.00193 54 1D+1 -0.00559 0.00042 0.00138 -0.00041 -0.00102 55 1D-1 0.00361 0.00309 0.00331 -0.00079 0.00568 56 1D+2 0.00403 0.00411 0.00525 -0.00238 0.00333 57 1D-2 0.01438 -0.00077 -0.00137 0.00084 -0.00160 21 22 23 24 25 21 6 C 1S 1.10530 22 1PX -0.06590 1.05163 23 1PY 0.02613 -0.03369 0.99162 24 1PZ -0.00532 0.00172 -0.00623 1.01818 25 7 H 1S -0.00118 -0.00688 -0.00288 0.04619 0.79085 26 8 H 1S -0.01884 -0.00504 0.02089 0.00007 0.00220 27 9 H 1S 0.04391 0.00969 -0.06286 -0.00388 0.00245 28 10 C 1S 0.00447 0.00235 0.00137 0.00144 0.50181 29 1PX -0.00736 -0.00145 0.00172 -0.00126 0.17472 30 1PY 0.00572 0.00306 -0.00084 0.00015 -0.02301 31 1PZ -0.00189 -0.00570 -0.00353 0.03354 0.80538 32 11 C 1S 0.02551 0.03259 0.02122 0.01035 0.00635 33 1PX -0.03084 -0.03715 -0.02827 0.00191 0.00889 34 1PY -0.01887 -0.02609 -0.01690 -0.00664 -0.01050 35 1PZ -0.00741 -0.00779 -0.00510 -0.01727 -0.00424 36 12 H 1S -0.01689 -0.01610 -0.00936 -0.00401 0.00070 37 13 H 1S 0.57123 -0.72896 0.31740 -0.06645 0.00089 38 14 H 1S 0.00249 0.00340 0.00040 0.00021 -0.00154 39 15 H 1S -0.00476 -0.00622 -0.00400 -0.00332 0.01777 40 16 H 1S -0.00058 0.00103 -0.00033 -0.01544 0.05016 41 17 O 1S -0.00043 -0.00029 0.00076 -0.00770 -0.00334 42 1PX 0.00905 0.01173 0.00799 0.00284 -0.00115 43 1PY 0.00434 0.00469 0.00336 0.00274 -0.00169 44 1PZ -0.00242 -0.00461 -0.00160 -0.00040 -0.02342 45 18 O 1S -0.00018 -0.00048 -0.00040 -0.00010 -0.00887 46 1PX -0.00026 0.00202 0.00189 -0.01239 0.02927 47 1PY -0.00195 -0.00106 0.00008 -0.00948 -0.00576 48 1PZ 0.00053 -0.00030 -0.00027 0.00928 0.02538 49 19 S 1S -0.00047 -0.00053 -0.00003 -0.00060 0.02606 50 1PX 0.00166 -0.00085 -0.00120 0.02571 0.02443 51 1PY 0.00222 0.00035 -0.00111 0.02094 0.00616 52 1PZ 0.00015 0.00474 0.00385 -0.02808 0.02625 53 1D 0 0.00000 -0.00137 -0.00109 0.00870 0.02400 54 1D+1 -0.00065 -0.00141 -0.00102 0.00124 -0.03361 55 1D-1 -0.00019 -0.00068 -0.00028 -0.00048 -0.01473 56 1D+2 -0.00055 -0.00106 -0.00086 -0.00283 -0.01589 57 1D-2 0.00065 0.00189 0.00158 -0.00597 -0.01041 26 27 28 29 30 26 8 H 1S 0.85412 27 9 H 1S -0.01344 0.84641 28 10 C 1S -0.00763 -0.01358 1.13563 29 1PX 0.01332 0.01482 0.06568 1.09588 30 1PY -0.00454 -0.00924 0.00958 0.04427 1.17207 31 1PZ 0.00298 0.00420 -0.00946 -0.00408 0.02102 32 11 C 1S 0.00578 -0.00696 -0.02815 -0.01519 -0.02484 33 1PX -0.00862 0.01153 -0.01599 -0.05256 -0.01250 34 1PY -0.00464 0.00860 0.01967 0.00657 0.00931 35 1PZ -0.00054 -0.00024 0.02235 0.03543 0.02724 36 12 H 1S -0.01330 0.00970 -0.00846 0.01266 -0.00844 37 13 H 1S -0.01261 -0.01220 0.00549 -0.00943 0.00273 38 14 H 1S -0.00032 0.00748 0.00662 -0.00100 -0.00245 39 15 H 1S -0.00014 0.00074 0.00413 0.00261 0.01034 40 16 H 1S -0.00364 0.02113 0.50758 0.02818 -0.76868 41 17 O 1S 0.00115 -0.00136 0.01856 0.03206 0.00346 42 1PX 0.00095 0.00027 0.02213 0.02376 0.00251 43 1PY 0.00031 -0.00078 0.03383 0.05003 0.07154 44 1PZ -0.00006 -0.00322 -0.01648 -0.02390 -0.03039 45 18 O 1S -0.00074 -0.00014 0.00163 -0.00898 0.00091 46 1PX 0.00400 0.00212 0.11023 0.14957 0.12775 47 1PY 0.00190 0.00027 0.06192 0.06282 0.02635 48 1PZ -0.00044 -0.00102 -0.07489 -0.07063 -0.06825 49 19 S 1S 0.00156 0.00000 0.07636 0.14097 0.11720 50 1PX -0.00338 -0.00310 -0.28280 -0.31846 -0.31649 51 1PY -0.00345 0.00077 -0.17594 -0.25019 -0.09277 52 1PZ 0.00628 0.00340 0.22578 0.33487 0.26432 53 1D 0 -0.00129 -0.00061 -0.05930 -0.07518 -0.05009 54 1D+1 -0.00156 -0.00053 -0.04614 -0.07664 -0.06914 55 1D-1 -0.00054 -0.00116 -0.02588 -0.04450 -0.02110 56 1D+2 -0.00096 -0.00006 0.03963 0.02502 0.08143 57 1D-2 0.00133 -0.00004 0.07591 0.10210 0.06488 31 32 33 34 35 31 1PZ 1.20835 32 11 C 1S 0.01843 1.09791 33 1PX 0.02462 -0.04002 0.88605 34 1PY -0.02076 0.06971 0.00391 1.04870 35 1PZ -0.03416 0.08559 0.13533 -0.09011 0.98809 36 12 H 1S 0.00241 -0.01442 0.01260 0.01333 0.00346 37 13 H 1S -0.00116 -0.00833 0.00925 0.00781 0.00359 38 14 H 1S -0.00202 0.52439 -0.15910 0.77558 -0.22954 39 15 H 1S 0.00603 0.53387 0.33154 -0.06267 0.74791 40 16 H 1S -0.30902 0.00675 -0.00393 0.00134 0.00306 41 17 O 1S -0.02328 0.07886 0.20733 -0.09934 -0.18935 42 1PX -0.01678 -0.27542 -0.29210 0.21767 0.40097 43 1PY -0.02695 0.07626 0.14588 0.06618 -0.11939 44 1PZ -0.00605 0.25442 0.45253 -0.20533 -0.30489 45 18 O 1S -0.02189 -0.00185 -0.00536 0.00165 0.00573 46 1PX -0.05640 0.01402 0.01026 0.00334 -0.01211 47 1PY -0.05158 0.00850 0.04573 -0.03654 -0.04030 48 1PZ 0.06578 0.00881 0.02901 -0.01095 -0.02530 49 19 S 1S -0.07845 0.05014 0.07579 -0.02434 -0.07923 50 1PX 0.27558 -0.01107 0.01217 -0.01423 -0.00275 51 1PY 0.17755 0.02410 -0.04473 0.05320 0.01302 52 1PZ -0.12727 -0.02339 -0.04502 0.02074 0.02330 53 1D 0 0.08061 0.00761 0.02338 -0.01562 -0.01348 54 1D+1 -0.00336 -0.00644 -0.01739 0.01167 0.01773 55 1D-1 0.00254 0.01526 0.04274 -0.02752 -0.03333 56 1D+2 -0.04427 0.00339 0.01195 -0.00839 -0.00699 57 1D-2 -0.08079 -0.00810 0.00342 -0.00372 -0.00065 36 37 38 39 40 36 12 H 1S 0.85109 37 13 H 1S -0.01304 0.84914 38 14 H 1S 0.02139 -0.00246 0.84541 39 15 H 1S 0.00440 0.00478 0.00381 0.86159 40 16 H 1S 0.00677 0.00009 0.00793 -0.00162 0.81136 41 17 O 1S 0.00016 0.00119 -0.01202 0.02425 0.01500 42 1PX -0.00488 -0.00623 -0.00030 -0.03257 0.00923 43 1PY -0.00385 -0.00138 -0.00191 -0.00186 -0.04606 44 1PZ 0.00145 0.00376 -0.00308 -0.08060 0.02318 45 18 O 1S 0.00017 0.00040 0.00220 0.00794 0.00816 46 1PX -0.00118 -0.00073 0.01449 -0.02497 -0.03024 47 1PY 0.00096 0.00061 -0.03629 0.01252 0.02981 48 1PZ 0.00017 -0.00034 -0.00869 -0.00564 -0.00655 49 19 S 1S -0.00088 0.00087 0.01590 -0.00660 -0.00982 50 1PX 0.00172 -0.00125 -0.04320 -0.00527 0.00135 51 1PY -0.00043 -0.00096 0.09176 -0.00948 -0.05312 52 1PZ -0.00258 -0.00143 0.02632 -0.02620 -0.02243 53 1D 0 0.00049 0.00033 -0.01945 0.01234 -0.01537 54 1D+1 0.00078 0.00069 0.00641 0.01457 0.02610 55 1D-1 0.00004 0.00071 -0.01630 -0.00683 0.00077 56 1D+2 -0.00061 0.00111 -0.00878 0.01210 -0.02512 57 1D-2 -0.00103 -0.00055 -0.02120 0.00066 0.01077 41 42 43 44 45 41 17 O 1S 1.86897 42 1PX 0.09434 1.59190 43 1PY 0.10907 0.19951 1.50867 44 1PZ -0.18404 0.24430 0.01463 1.58924 45 18 O 1S 0.01654 -0.04123 -0.03419 -0.04184 1.88506 46 1PX 0.00441 0.07759 -0.07715 0.12415 0.19937 47 1PY -0.10878 -0.08415 0.19463 -0.10118 -0.00173 48 1PZ -0.03915 0.07755 0.08549 0.01778 0.18235 49 19 S 1S 0.00006 0.10887 -0.14292 0.02442 0.08124 50 1PX -0.09597 0.11339 0.35702 -0.00385 0.25961 51 1PY 0.24760 0.26553 -0.57247 0.15435 0.00322 52 1PZ 0.01163 0.05537 -0.07962 0.24827 0.24153 53 1D 0 -0.03657 -0.05051 0.13900 -0.06747 0.00817 54 1D+1 0.02239 -0.07730 -0.06949 -0.09110 0.06315 55 1D-1 -0.04556 -0.00353 0.07566 0.07740 -0.00423 56 1D+2 -0.02411 -0.14660 0.04107 -0.07270 0.03435 57 1D-2 -0.03631 0.02775 0.24473 -0.03872 -0.00567 46 47 48 49 50 46 1PX 1.49445 47 1PY 0.03492 1.70009 48 1PZ -0.21688 -0.00016 1.62400 49 19 S 1S -0.23667 0.03812 -0.09096 1.83799 50 1PX -0.16234 -0.03234 -0.55052 0.03652 0.77488 51 1PY -0.05812 0.52760 -0.02620 -0.09391 0.01814 52 1PZ -0.63126 0.01031 -0.23601 -0.32989 -0.11620 53 1D 0 -0.22977 0.04129 0.22417 0.06601 0.04459 54 1D+1 -0.20408 -0.03628 -0.13667 -0.04727 0.11656 55 1D-1 0.00008 0.18394 0.04367 0.03779 0.03020 56 1D+2 0.01577 0.06641 -0.23057 -0.04198 0.05312 57 1D-2 0.03672 0.31420 0.00576 0.02112 -0.02365 51 52 53 54 55 51 1PY 0.76268 52 1PZ 0.05067 1.04887 53 1D 0 -0.03622 -0.03768 0.08569 54 1D+1 0.04583 0.11993 0.01050 0.07034 55 1D-1 0.04751 -0.04783 0.01966 -0.01271 0.03364 56 1D+2 -0.04937 0.08563 -0.02471 0.02614 -0.00404 57 1D-2 -0.04474 0.02234 0.01153 -0.03014 0.03492 56 57 56 1D+2 0.06081 57 1D-2 0.02427 0.10477 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10525 2 1PX 0.00000 1.02441 3 1PY 0.00000 0.00000 1.00302 4 1PZ 0.00000 0.00000 0.00000 0.97848 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10881 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 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 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98438 7 1PY 0.00000 1.07204 8 1PZ 0.00000 0.00000 1.04234 9 3 C 1S 0.00000 0.00000 0.00000 1.07996 10 1PX 0.00000 0.00000 0.00000 0.00000 0.91868 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 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 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.94566 12 1PZ 0.00000 0.96000 13 4 C 1S 0.00000 0.00000 1.10263 14 1PX 0.00000 0.00000 0.00000 0.97785 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98107 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 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 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.03890 17 5 C 1S 0.00000 1.10612 18 1PX 0.00000 0.00000 0.96975 19 1PY 0.00000 0.00000 0.00000 1.06337 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.98584 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 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 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10530 22 1PX 0.00000 1.05163 23 1PY 0.00000 0.00000 0.99162 24 1PZ 0.00000 0.00000 0.00000 1.01818 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.79085 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 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 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85412 27 9 H 1S 0.00000 0.84641 28 10 C 1S 0.00000 0.00000 1.13563 29 1PX 0.00000 0.00000 0.00000 1.09588 30 1PY 0.00000 0.00000 0.00000 0.00000 1.17207 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 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 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.20835 32 11 C 1S 0.00000 1.09791 33 1PX 0.00000 0.00000 0.88605 34 1PY 0.00000 0.00000 0.00000 1.04870 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.98809 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 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 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85109 37 13 H 1S 0.00000 0.84914 38 14 H 1S 0.00000 0.00000 0.84541 39 15 H 1S 0.00000 0.00000 0.00000 0.86159 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.81136 41 17 O 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 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 O 1S 1.86897 42 1PX 0.00000 1.59190 43 1PY 0.00000 0.00000 1.50867 44 1PZ 0.00000 0.00000 0.00000 1.58924 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.88506 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 1.49445 47 1PY 0.00000 1.70009 48 1PZ 0.00000 0.00000 1.62400 49 19 S 1S 0.00000 0.00000 0.00000 1.83799 50 1PX 0.00000 0.00000 0.00000 0.00000 0.77488 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 0.76268 52 1PZ 0.00000 1.04887 53 1D 0 0.00000 0.00000 0.08569 54 1D+1 0.00000 0.00000 0.00000 0.07034 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.03364 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1D+2 0.06081 57 1D-2 0.00000 0.10477 Gross orbital populations: 1 1 1 C 1S 1.10525 2 1PX 1.02441 3 1PY 1.00302 4 1PZ 0.97848 5 2 C 1S 1.10881 6 1PX 0.98438 7 1PY 1.07204 8 1PZ 1.04234 9 3 C 1S 1.07996 10 1PX 0.91868 11 1PY 0.94566 12 1PZ 0.96000 13 4 C 1S 1.10263 14 1PX 0.97785 15 1PY 0.98107 16 1PZ 1.03890 17 5 C 1S 1.10612 18 1PX 0.96975 19 1PY 1.06337 20 1PZ 0.98584 21 6 C 1S 1.10530 22 1PX 1.05163 23 1PY 0.99162 24 1PZ 1.01818 25 7 H 1S 0.79085 26 8 H 1S 0.85412 27 9 H 1S 0.84641 28 10 C 1S 1.13563 29 1PX 1.09588 30 1PY 1.17207 31 1PZ 1.20835 32 11 C 1S 1.09791 33 1PX 0.88605 34 1PY 1.04870 35 1PZ 0.98809 36 12 H 1S 0.85109 37 13 H 1S 0.84914 38 14 H 1S 0.84541 39 15 H 1S 0.86159 40 16 H 1S 0.81136 41 17 O 1S 1.86897 42 1PX 1.59190 43 1PY 1.50867 44 1PZ 1.58924 45 18 O 1S 1.88506 46 1PX 1.49445 47 1PY 1.70009 48 1PZ 1.62400 49 19 S 1S 1.83799 50 1PX 0.77488 51 1PY 0.76268 52 1PZ 1.04887 53 1D 0 0.08569 54 1D+1 0.07034 55 1D-1 0.03364 56 1D+2 0.06081 57 1D-2 0.10477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111165 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207571 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904296 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100448 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125089 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166729 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 O 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.790846 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854124 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846410 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611929 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020751 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851092 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 O 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849141 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845413 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861592 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.811363 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.558772 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.703600 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 O 0.000000 19 S 4.779672 Mulliken charges: 1 1 C -0.111165 2 C -0.207571 3 C 0.095704 4 C -0.100448 5 C -0.125089 6 C -0.166729 7 H 0.209154 8 H 0.145876 9 H 0.153590 10 C -0.611929 11 C -0.020751 12 H 0.148908 13 H 0.150859 14 H 0.154587 15 H 0.138408 16 H 0.188637 17 O -0.558772 18 O -0.703600 19 S 1.220328 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034712 2 C -0.053981 3 C 0.095704 4 C -0.100448 5 C 0.023819 6 C -0.015870 10 C -0.214137 11 C 0.272244 17 O -0.558772 18 O -0.703600 19 S 1.220328 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9710 Y= -0.9225 Z= -0.8334 Tot= 4.1610 N-N= 3.411014076305D+02 E-N=-6.104202331828D+02 KE=-3.436854430369D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160764 -0.937693 2 O -1.111256 -1.081564 3 O -1.070997 -0.934221 4 O -1.003812 -0.991755 5 O -0.982883 -0.937140 6 O -0.916735 -0.877254 7 O -0.870011 -0.845267 8 O -0.806939 -0.725395 9 O -0.787875 -0.763326 10 O -0.716398 -0.688446 11 O -0.653326 -0.584970 12 O -0.620930 -0.557313 13 O -0.609315 -0.553368 14 O -0.586250 -0.580612 15 O -0.563402 -0.506739 16 O -0.544225 -0.499023 17 O -0.535620 -0.487195 18 O -0.528073 -0.496034 19 O -0.518416 -0.443233 20 O -0.494421 -0.437672 21 O -0.475219 -0.434418 22 O -0.468360 -0.425742 23 O -0.454667 -0.354934 24 O -0.449176 -0.417584 25 O -0.406902 -0.288814 26 O -0.399295 -0.284460 27 O -0.365654 -0.389272 28 O -0.358149 -0.384337 29 O -0.326919 -0.276492 30 V -0.004159 -0.254708 31 V -0.001277 -0.276140 32 V 0.010797 -0.144342 33 V 0.030057 -0.154861 34 V 0.044750 -0.118399 35 V 0.083889 -0.235323 36 V 0.111884 -0.148610 37 V 0.123870 -0.198456 38 V 0.133841 -0.196888 39 V 0.157425 -0.230061 40 V 0.164691 -0.216538 41 V 0.169259 -0.171511 42 V 0.174054 -0.205549 43 V 0.176357 -0.223964 44 V 0.182993 -0.226142 45 V 0.190643 -0.240623 46 V 0.195708 -0.245621 47 V 0.199527 -0.257240 48 V 0.204694 -0.250312 49 V 0.207690 -0.124600 50 V 0.209738 -0.209614 51 V 0.213658 -0.151456 52 V 0.215525 -0.228912 53 V 0.218250 -0.228645 54 V 0.221876 -0.191962 55 V 0.229608 -0.122922 56 V 0.233627 -0.106217 57 V 0.265498 -0.030358 Total kinetic energy from orbitals=-3.436854430369D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RPM6|ZDO|C8H8O2S1|SJP115|19-Mar-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,-2.8889296255,-1.0993749832,-0.2 531643001|C,-1.6070924686,-1.5567301156,0.0555971566|C,-0.5673735403,- 0.6426876008,0.2980028677|C,-0.8281887181,0.7384274136,0.2057579336|C, -2.1168836947,1.189382544,-0.1075921744|C,-3.1474710519,0.2739472006,- 0.3289188059|H,0.8916314131,-1.0934299732,1.7919688203|H,-3.6909313626 ,-1.8138345289,-0.4343664117|H,-1.4156015231,-2.6263955744,0.116488298 5|C,0.7786775679,-1.1316646643,0.6854700179|C,0.2999073643,1.711859849 1,0.3971805068|H,-2.3161380086,2.2579734298,-0.1811073218|H,-4.1492517 489,0.6277538017,-0.5654417434|H,0.0784823482,2.7237699042,0.001687268 |H,0.6108315456,1.7990425005,1.4560756629|H,0.9324188799,-2.1949460051 ,0.4231214314|O,1.4139534133,1.2949354881,-0.401530513|O,3.1047181225, -0.0151032313,1.0256622745|S,2.1553600878,-0.1765504547,-0.078323968|| Version=EM64W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=8.482e-009|RMSF= 7.144e-006|Dipole=-1.4918563,-0.4965563,-0.4558784|PG=C01 [X(C8H8O2S1) ]||@ CHARLIE BROWN.."I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T..." LUCY.."OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT...." CHARLIE BROWN.."I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******" LUCY.."I'LL BET YOU TEN-TO-ONE YOU'RE WRONG......." SCHULZ Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 19 16:55:00 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Exo_Product_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.8889296255,-1.0993749832,-0.2531643001 C,0,-1.6070924686,-1.5567301156,0.0555971566 C,0,-0.5673735403,-0.6426876008,0.2980028677 C,0,-0.8281887181,0.7384274136,0.2057579336 C,0,-2.1168836947,1.189382544,-0.1075921744 C,0,-3.1474710519,0.2739472006,-0.3289188059 H,0,0.8916314131,-1.0934299732,1.7919688203 H,0,-3.6909313626,-1.8138345289,-0.4343664117 H,0,-1.4156015231,-2.6263955744,0.1164882985 C,0,0.7786775679,-1.1316646643,0.6854700179 C,0,0.2999073643,1.7118598491,0.3971805068 H,0,-2.3161380086,2.2579734298,-0.1811073218 H,0,-4.1492517489,0.6277538017,-0.5654417434 H,0,0.0784823482,2.7237699042,0.001687268 H,0,0.6108315456,1.7990425005,1.4560756629 H,0,0.9324188799,-2.1949460051,0.4231214314 O,0,1.4139534133,1.2949354881,-0.401530513 O,0,3.1047181225,-0.0151032313,1.0256622745 S,0,2.1553600878,-0.1765504547,-0.078323968 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4054 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4085 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1129 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.1059 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.1088 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.107 calculate D2E/DX2 analytically ! ! R17 R(11,17) 1.4328 calculate D2E/DX2 analytically ! ! R18 R(17,19) 1.6791 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2152 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8761 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9087 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2994 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7401 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9586 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3023 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.125 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.5486 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0429 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.2068 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7124 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2303 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9398 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.8297 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0512 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0479 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 109.9027 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 112.3992 calculate D2E/DX2 analytically ! ! A21 A(7,10,16) 104.7606 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 113.3252 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 112.5703 calculate D2E/DX2 analytically ! ! A24 A(4,11,17) 108.9226 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 108.9895 calculate D2E/DX2 analytically ! ! A26 A(14,11,17) 102.8266 calculate D2E/DX2 analytically ! ! A27 A(15,11,17) 109.7397 calculate D2E/DX2 analytically ! ! A28 A(11,17,19) 119.408 calculate D2E/DX2 analytically ! ! A29 A(17,19,18) 109.5493 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.252 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.7504 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.6624 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.1639 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6179 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7194 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.4678 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.1949 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.9695 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 177.2549 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.5332 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -2.2425 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.826 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -176.9496 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -177.3907 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 4.8338 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -96.9251 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) 19.3255 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 81.2769 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,16) -162.4726 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.0344 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -179.838 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 177.776 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -2.0965 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) 161.9271 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) -73.8113 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,17) 48.1367 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) -15.8331 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) 108.4284 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,17) -129.6235 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.7598 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.5776 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.1129 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.5498 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,19) -63.2439 calculate D2E/DX2 analytically ! ! D36 D(14,11,17,19) 176.2696 calculate D2E/DX2 analytically ! ! D37 D(15,11,17,19) 60.4042 calculate D2E/DX2 analytically ! ! D38 D(11,17,19,18) -82.1171 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 -2.888930 -1.099375 -0.253164 2 6 0 -1.607092 -1.556730 0.055597 3 6 0 -0.567374 -0.642688 0.298003 4 6 0 -0.828189 0.738427 0.205758 5 6 0 -2.116884 1.189383 -0.107592 6 6 0 -3.147471 0.273947 -0.328919 7 1 0 0.891631 -1.093430 1.791969 8 1 0 -3.690931 -1.813835 -0.434366 9 1 0 -1.415602 -2.626396 0.116488 10 6 0 0.778678 -1.131665 0.685470 11 6 0 0.299907 1.711860 0.397181 12 1 0 -2.316138 2.257973 -0.181107 13 1 0 -4.149252 0.627754 -0.565442 14 1 0 0.078482 2.723770 0.001687 15 1 0 0.610832 1.799043 1.456076 16 1 0 0.932419 -2.194946 0.423121 17 8 0 1.413953 1.294935 -0.401531 18 8 0 3.104718 -0.015103 1.025662 19 16 0 2.155360 -0.176550 -0.078324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395569 0.000000 3 C 2.429397 1.405436 0.000000 4 C 2.799068 2.428371 1.408550 0.000000 5 C 2.419847 2.797794 2.433510 1.400815 0.000000 6 C 1.399499 2.423221 2.808942 2.425014 1.396108 7 H 4.298284 3.077865 2.136305 2.971455 4.227378 8 H 1.089263 2.156050 3.415342 3.888328 3.406423 9 H 2.153864 1.088375 2.165072 3.416878 3.886151 10 C 3.785950 2.503861 1.483605 2.511849 3.794797 11 C 4.300543 3.799606 2.511156 1.502270 2.523620 12 H 3.406622 3.887253 3.420754 2.161638 1.089492 13 H 2.160764 3.408846 3.897359 3.411225 2.157678 14 H 4.846331 4.600734 3.440635 2.192095 2.680656 15 H 4.854962 4.259312 2.948109 2.181508 3.202682 16 H 4.032412 2.644147 2.162068 3.428070 4.586238 17 O 4.926412 4.179435 2.858214 2.388661 3.544623 18 O 6.223733 5.051613 3.795735 4.087519 5.477242 19 S 5.130988 4.009848 2.787864 3.133600 4.485387 6 7 8 9 10 6 C 0.000000 7 H 4.762587 0.000000 8 H 2.159931 5.145428 0.000000 9 H 3.407308 3.237367 2.478068 0.000000 10 C 4.291780 1.112906 4.657982 2.715294 0.000000 11 C 3.805158 3.188295 5.389692 4.673566 2.897924 12 H 2.156229 5.041301 4.305092 4.975599 4.671026 13 H 1.088433 5.824977 2.487688 4.304342 5.380039 14 H 4.064198 4.293872 5.915106 5.556054 3.977714 15 H 4.431361 2.925418 5.927210 5.048309 3.034971 16 H 4.827681 1.757482 4.717616 2.406943 1.105907 17 O 4.674856 3.284593 5.977071 4.863287 2.733776 18 O 6.403773 2.578326 7.179691 5.298937 2.602481 19 S 5.327829 2.436324 6.081660 4.334912 1.841434 11 12 13 14 15 11 C 0.000000 12 H 2.734292 0.000000 13 H 4.679417 2.483070 0.000000 14 H 1.108786 2.446342 4.752752 0.000000 15 H 1.107038 3.384987 5.302532 1.803819 0.000000 16 H 3.957761 5.544971 5.896462 5.010048 4.137917 17 O 1.432782 3.858706 5.605466 1.996906 2.085624 18 O 3.353260 6.000738 7.454191 4.208094 3.113816 19 S 2.689777 5.092324 6.374349 3.568148 2.939884 16 17 18 19 16 H 0.000000 17 O 3.618176 0.000000 18 O 3.135866 2.571335 0.000000 19 S 2.412665 1.679112 1.464968 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998099 -0.931100 -0.162164 2 6 0 -1.725033 -1.489804 -0.040655 3 6 0 -0.605352 -0.665252 0.163497 4 6 0 -0.779370 0.731220 0.223470 5 6 0 -2.060165 1.284401 0.097622 6 6 0 -3.168644 0.455923 -0.086813 7 1 0 0.969820 -1.340700 1.438802 8 1 0 -3.861810 -1.577022 -0.314749 9 1 0 -1.601802 -2.569745 -0.096370 10 6 0 0.737611 -1.266629 0.352914 11 6 0 0.426627 1.614494 0.372503 12 1 0 -2.192512 2.364930 0.141618 13 1 0 -4.163310 0.888503 -0.177364 14 1 0 0.234206 2.670683 0.095293 15 1 0 0.853511 1.582053 1.393410 16 1 0 0.789494 -2.307210 -0.017935 17 8 0 1.418367 1.211325 -0.579742 18 8 0 3.157549 -0.325191 0.527566 19 16 0 2.087476 -0.325005 -0.472972 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255355 0.6885719 0.5673107 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.665586748676 -1.759524401121 -0.306445826747 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 -3.259839223521 -2.815322331770 -0.076826675738 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 -1.143949193128 -1.257144171894 0.308964693386 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.472796205393 1.381804903323 0.422297232856 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.893147978467 2.427166981980 0.184479467859 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.987868724889 0.861569405289 -0.164052815580 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.832693363924 -2.533555411533 2.718942607258 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -7.297763124913 -2.980140546693 -0.594788517968 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.026967136162 -4.856113506861 -0.182112396964 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.393883313184 -2.393581661508 0.666911564298 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.806208697723 3.050951404587 0.703928296217 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -4.143246279503 4.469070160171 0.267618478063 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.867516448194 1.679026981738 -0.335169322662 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 0.442584590973 5.046858795635 0.180077746908 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 H15 Shell 15 S 6 bf 39 - 39 1.612902856003 2.989646218839 2.633162917770 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 1.491927202244 -4.359994968643 -0.033892913572 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 O17 Shell 17 SP 6 bf 41 - 44 2.680326027553 2.289073078649 -1.095553706469 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 O18 Shell 18 SP 6 bf 45 - 48 5.966902068113 -0.614522198442 0.996956175440 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 S19 Shell 19 SPD 6 bf 49 - 57 3.944758536831 -0.614170346101 -0.893787123120 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 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 341.1014076305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Exo_Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677969233E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-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=2.67D-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=5.68D-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=1.71D-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 -- -1.16076 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80694 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65333 -0.62093 -0.60931 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53562 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47522 -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 0.01080 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17636 0.18299 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20469 0.20769 Alpha virt. eigenvalues -- 0.20974 0.21366 0.21552 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22961 0.23363 0.26550 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16076 -1.11126 -1.07100 -1.00381 -0.98288 1 1 C 1S 0.02879 0.30697 -0.21952 -0.15102 0.36053 2 1PX 0.01698 0.09890 -0.04656 0.06040 0.04431 3 1PY 0.00711 0.06950 -0.03945 -0.11449 -0.02417 4 1PZ 0.00254 0.01732 -0.00893 0.00023 0.00382 5 2 C 1S 0.05807 0.32382 -0.18360 0.18942 0.29217 6 1PX 0.02542 -0.00043 0.03877 0.16877 -0.10616 7 1PY 0.02355 0.12510 -0.04904 -0.00472 0.00592 8 1PZ 0.00425 0.00907 -0.00016 0.02320 -0.01414 9 3 C 1S 0.15796 0.36639 -0.05446 0.40560 -0.04524 10 1PX 0.04853 -0.09682 0.08979 0.10181 -0.07738 11 1PY 0.02177 0.06031 0.05205 -0.11165 -0.16549 12 1PZ 0.00246 -0.00852 0.00769 0.01288 -0.02783 13 4 C 1S 0.13609 0.38618 0.06607 -0.01067 -0.39829 14 1PX 0.04638 -0.06548 0.14800 0.11089 -0.00914 15 1PY -0.02672 -0.06332 0.06624 -0.16874 -0.10194 16 1PZ -0.00315 -0.01560 0.00184 0.01144 -0.01946 17 5 C 1S 0.04607 0.33292 -0.10998 -0.30106 -0.25341 18 1PX 0.02293 0.03503 0.06221 0.06711 -0.15213 19 1PY -0.01833 -0.11934 0.06335 0.03182 -0.03079 20 1PZ 0.00045 -0.00341 0.00727 0.01174 -0.02352 21 6 C 1S 0.02684 0.30640 -0.20259 -0.33284 0.12034 22 1PX 0.01672 0.11472 -0.04469 -0.04997 -0.05324 23 1PY -0.00480 -0.04468 0.04223 -0.01896 -0.15163 24 1PZ 0.00145 0.01056 -0.00320 -0.00641 -0.01720 25 7 H 1S 0.09758 0.02876 -0.01011 0.17640 -0.02080 26 8 H 1S 0.00603 0.08676 -0.07202 -0.05850 0.15378 27 9 H 1S 0.01995 0.09408 -0.05955 0.10090 0.12472 28 10 C 1S 0.23188 0.08728 -0.01228 0.44147 -0.02780 29 1PX 0.04993 -0.09981 -0.01381 -0.11242 0.00168 30 1PY 0.07261 0.02398 0.02892 0.01408 -0.02587 31 1PZ -0.02519 -0.00377 -0.00258 -0.01310 -0.01613 32 11 C 1S 0.16112 0.18109 0.35699 -0.09938 -0.26652 33 1PX 0.04584 -0.04945 0.10911 -0.02861 0.18794 34 1PY -0.07158 -0.04999 -0.06428 -0.03240 0.00294 35 1PZ -0.03868 -0.02531 -0.10942 0.04076 -0.06854 36 12 H 1S 0.01369 0.09940 -0.02194 -0.12623 -0.12387 37 13 H 1S 0.00538 0.08616 -0.06562 -0.13328 0.04946 38 14 H 1S 0.04342 0.06846 0.13034 -0.06312 -0.12687 39 15 H 1S 0.07073 0.06273 0.13005 -0.02906 -0.11224 40 16 H 1S 0.07886 0.03202 -0.02008 0.19530 0.00354 41 17 O 1S 0.32455 0.07907 0.59712 -0.20640 0.41890 42 1PX -0.00070 -0.07350 -0.13745 0.01270 0.07841 43 1PY -0.12129 0.02227 -0.00708 -0.02889 -0.08758 44 1PZ 0.09593 0.03306 0.14160 -0.03828 -0.01342 45 18 O 1S 0.47024 -0.24415 -0.33625 -0.18698 -0.13307 46 1PX -0.21758 0.08181 0.08828 0.02087 0.01675 47 1PY 0.00875 0.00106 0.02105 -0.02019 0.02143 48 1PZ -0.16652 0.07856 0.09288 0.04593 0.01482 49 19 S 1S 0.57419 -0.15243 -0.08846 0.02184 0.06608 50 1PX 0.05115 -0.11354 -0.18566 -0.14057 -0.07116 51 1PY 0.06731 0.00454 0.12776 -0.09948 0.12193 52 1PZ 0.23576 -0.07903 -0.09891 -0.00699 -0.05454 53 1D 0 -0.00364 -0.00592 -0.01744 -0.00589 -0.01521 54 1D+1 0.04777 -0.02847 -0.03678 -0.02839 -0.00842 55 1D-1 -0.00690 0.00252 0.00421 -0.00691 -0.00313 56 1D+2 0.02411 -0.01124 -0.02690 -0.00095 -0.02387 57 1D-2 -0.00738 0.00014 -0.01541 0.01637 -0.01550 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80694 -0.78787 -0.71640 1 1 C 1S 0.17635 0.28052 0.23754 -0.01769 -0.21940 2 1PX 0.10662 -0.14615 -0.04373 0.16227 0.08423 3 1PY -0.16706 0.07092 -0.06227 -0.24049 0.11831 4 1PZ 0.00229 -0.01265 -0.01120 0.00258 0.01725 5 2 C 1S 0.32380 -0.12600 -0.09551 0.30202 0.15645 6 1PX -0.07454 -0.14319 -0.21459 -0.09925 0.21974 7 1PY -0.00018 -0.05843 0.04708 -0.17915 0.00719 8 1PZ -0.00820 -0.01999 -0.03026 -0.02773 0.02225 9 3 C 1S 0.03803 -0.19601 -0.10112 -0.27454 0.12795 10 1PX -0.16202 0.19737 0.00125 -0.07481 -0.12843 11 1PY -0.00847 -0.07623 0.25826 -0.21598 -0.11419 12 1PZ -0.01756 0.03063 -0.00461 -0.03354 -0.04557 13 4 C 1S 0.05679 -0.17345 0.25408 -0.09597 -0.17864 14 1PX 0.13362 0.18470 0.06770 -0.15519 0.13891 15 1PY 0.02203 0.13587 -0.00428 0.31349 -0.07397 16 1PZ 0.01785 0.03739 0.02036 -0.00035 0.03979 17 5 C 1S -0.28704 -0.14614 -0.15196 0.30061 -0.08856 18 1PX 0.13719 -0.12515 0.20319 0.07316 -0.25780 19 1PY 0.02349 0.02718 -0.04599 0.17446 -0.01063 20 1PZ 0.01764 -0.01252 0.02570 0.01941 -0.02298 21 6 C 1S -0.28159 0.24810 -0.14402 -0.21358 0.20145 22 1PX -0.03766 -0.12614 -0.02552 0.12821 -0.07094 23 1PY -0.14867 -0.12473 -0.20585 0.14109 0.16128 24 1PZ -0.01414 -0.02344 -0.01593 0.02446 0.00484 25 7 H 1S -0.11919 0.16345 -0.08573 0.03907 -0.18521 26 8 H 1S 0.08698 0.16958 0.14882 0.00055 -0.18705 27 9 H 1S 0.14142 -0.02961 -0.08507 0.23684 0.07999 28 10 C 1S -0.28672 0.31364 -0.14193 0.07444 -0.24167 29 1PX -0.05840 0.08874 0.15001 0.15344 -0.05038 30 1PY -0.01342 -0.04470 0.14046 -0.10894 0.12971 31 1PZ 0.02108 0.02316 -0.06147 -0.02971 -0.11063 32 11 C 1S 0.31056 0.33310 -0.01350 0.07124 0.21297 33 1PX 0.00171 0.02236 -0.18108 -0.04605 0.06377 34 1PY 0.03845 0.07001 -0.11175 0.11505 0.06730 35 1PZ 0.00346 0.05454 0.10446 0.03118 0.19307 36 12 H 1S -0.12456 -0.03935 -0.11004 0.23384 -0.02778 37 13 H 1S -0.13970 0.15050 -0.09796 -0.13271 0.17185 38 14 H 1S 0.15127 0.17107 -0.06172 0.10109 0.10232 39 15 H 1S 0.13597 0.17825 0.01076 0.03740 0.21807 40 16 H 1S -0.12409 0.16187 -0.12585 0.10700 -0.16381 41 17 O 1S -0.08159 -0.24099 -0.18905 -0.03716 -0.21666 42 1PX -0.12559 -0.14567 0.12042 0.04654 0.07211 43 1PY 0.17250 0.12114 -0.27939 -0.04140 -0.12835 44 1PZ 0.09066 0.11306 -0.06066 -0.01225 0.11146 45 18 O 1S 0.31409 -0.07828 -0.33253 -0.20443 -0.23220 46 1PX 0.00810 -0.01852 -0.07706 -0.05530 -0.09311 47 1PY 0.00213 -0.04315 0.02072 -0.01353 0.04743 48 1PZ -0.02553 0.02752 -0.05330 -0.03204 -0.10494 49 19 S 1S -0.20951 0.00602 0.35367 0.19687 0.25817 50 1PX 0.19607 -0.07567 -0.12614 -0.06249 0.00120 51 1PY -0.01401 -0.17739 0.06909 -0.03581 0.08581 52 1PZ 0.04187 0.06666 -0.04775 -0.01064 -0.03125 53 1D 0 0.01994 0.00822 -0.01537 -0.00484 -0.00505 54 1D+1 0.03286 -0.02205 -0.01751 -0.01247 0.00230 55 1D-1 0.01440 -0.00147 -0.00643 -0.00707 0.01451 56 1D+2 0.02437 0.01441 -0.01969 -0.01308 -0.00417 57 1D-2 -0.00109 0.02689 -0.01248 0.00625 -0.01046 11 12 13 14 15 O O O O O Eigenvalues -- -0.65333 -0.62093 -0.60931 -0.58625 -0.56340 1 1 C 1S -0.04387 0.03942 -0.01461 0.16544 -0.07917 2 1PX 0.23811 0.04775 -0.18844 -0.20296 -0.16004 3 1PY 0.16293 0.14706 0.20910 -0.15623 -0.11256 4 1PZ 0.03352 0.05033 -0.02943 -0.03817 0.04215 5 2 C 1S -0.02848 -0.07722 -0.02626 -0.15240 0.04470 6 1PX -0.04226 0.01742 0.28550 0.02479 0.05352 7 1PY 0.25418 0.16373 0.03819 0.20119 -0.19298 8 1PZ -0.00357 0.07821 -0.00026 0.01500 0.10873 9 3 C 1S -0.06735 -0.02087 0.04977 0.24098 -0.01281 10 1PX -0.20586 -0.05652 -0.10250 0.10635 -0.13914 11 1PY 0.07927 -0.11061 -0.20070 -0.03971 0.13035 12 1PZ -0.06006 0.13030 -0.11329 0.00714 0.19611 13 4 C 1S -0.06882 -0.06148 0.07099 -0.17187 0.13834 14 1PX -0.17982 -0.16736 -0.08906 -0.11994 -0.11038 15 1PY -0.12335 0.05287 0.20607 -0.14746 -0.10527 16 1PZ -0.07951 0.15598 -0.08154 -0.02473 0.11182 17 5 C 1S -0.03856 -0.00070 -0.09829 0.15338 -0.04270 18 1PX 0.01331 0.08705 0.26102 -0.02154 0.09924 19 1PY -0.25876 -0.11429 -0.00216 0.28918 -0.06191 20 1PZ -0.03407 0.07933 -0.00704 0.01126 0.08539 21 6 C 1S -0.03646 -0.03900 0.04941 -0.17763 0.03591 22 1PX 0.26429 0.14703 -0.19837 0.03467 -0.24581 23 1PY -0.10018 -0.17450 -0.21495 -0.03008 0.10482 24 1PZ 0.01694 0.04377 -0.05868 -0.00102 0.03502 25 7 H 1S 0.02091 0.17280 -0.13901 -0.08836 0.25631 26 8 H 1S -0.20946 -0.06874 0.01242 0.26460 0.09127 27 9 H 1S -0.17751 -0.14505 -0.01202 -0.21932 0.15857 28 10 C 1S 0.01430 0.08397 -0.02399 -0.02309 -0.03710 29 1PX 0.26355 -0.07531 -0.06577 -0.20338 0.10578 30 1PY -0.06076 -0.14487 -0.19856 0.21123 -0.04782 31 1PZ -0.03803 0.21935 -0.19926 -0.06069 0.40028 32 11 C 1S 0.00241 0.08374 0.02757 -0.03046 -0.05797 33 1PX 0.21334 0.03261 -0.23620 0.20234 0.06794 34 1PY 0.12241 0.17640 0.25065 0.23504 0.01958 35 1PZ -0.13521 0.39211 -0.15906 -0.00556 0.00505 36 12 H 1S -0.18514 -0.07764 -0.06602 0.28374 -0.07220 37 13 H 1S -0.19988 -0.15688 0.09205 -0.12178 0.20461 38 14 H 1S 0.06514 0.08434 0.22604 0.12441 -0.02786 39 15 H 1S -0.02892 0.28760 -0.14919 0.02973 -0.00509 40 16 H 1S 0.05373 0.07320 0.15085 -0.14479 -0.07004 41 17 O 1S -0.02254 0.06255 0.10213 -0.01713 0.07738 42 1PX -0.17476 0.41791 0.04748 0.05492 0.09944 43 1PY 0.25447 -0.10492 0.08589 0.20166 0.24949 44 1PZ 0.13243 -0.03293 -0.27610 0.08777 0.04340 45 18 O 1S -0.18130 0.05442 -0.07045 -0.13498 -0.26632 46 1PX -0.12872 0.06872 0.00245 -0.09834 -0.23375 47 1PY -0.11578 0.13599 -0.02679 0.01368 -0.03232 48 1PZ -0.06977 0.04189 -0.16192 -0.14313 -0.24366 49 19 S 1S 0.12213 -0.09817 0.13228 0.07333 0.00084 50 1PX -0.00113 0.06205 0.11115 0.08898 0.24297 51 1PY -0.25236 0.25727 -0.04075 -0.02577 -0.03167 52 1PZ 0.08253 -0.03881 -0.14319 0.02337 0.09701 53 1D 0 0.01984 -0.01268 -0.00700 0.01015 0.03327 54 1D+1 -0.00777 -0.00248 0.02734 0.01125 0.03075 55 1D-1 -0.00403 0.00517 -0.01151 0.01541 0.00061 56 1D+2 0.02153 -0.04857 0.00950 0.02836 0.01465 57 1D-2 0.02824 -0.00988 0.00659 0.01970 0.00487 16 17 18 19 20 O O O O O Eigenvalues -- -0.54422 -0.53562 -0.52807 -0.51842 -0.49442 1 1 C 1S -0.01187 0.03086 0.00717 -0.05090 -0.01249 2 1PX -0.30098 0.03815 -0.06411 -0.10176 0.04978 3 1PY 0.02164 0.23861 0.16901 0.01345 -0.10778 4 1PZ -0.06574 0.05541 0.01177 -0.02275 -0.26714 5 2 C 1S -0.04398 0.05624 -0.02660 0.04626 -0.01039 6 1PX 0.22691 0.16612 0.04454 0.11074 -0.02500 7 1PY -0.16993 0.24923 -0.30880 -0.09428 0.08289 8 1PZ -0.03875 0.09611 0.00868 -0.00634 -0.24634 9 3 C 1S -0.02310 -0.00835 -0.02872 0.01260 -0.00472 10 1PX -0.06372 -0.19279 0.31434 -0.05754 -0.02928 11 1PY -0.06575 -0.23406 -0.17464 0.00756 0.07047 12 1PZ -0.10957 0.05084 0.07333 -0.02548 -0.21924 13 4 C 1S 0.05054 -0.05521 -0.03504 -0.02816 0.01567 14 1PX -0.24206 0.05201 -0.04643 -0.23507 -0.00476 15 1PY 0.00856 0.22832 0.16944 -0.02561 -0.03963 16 1PZ -0.02793 0.01944 -0.03912 -0.04936 -0.31843 17 5 C 1S 0.07376 0.00332 0.05150 -0.01203 -0.02367 18 1PX 0.20671 0.14214 0.02276 0.16189 0.02788 19 1PY -0.11131 0.31151 -0.26403 -0.06601 -0.04020 20 1PZ 0.01553 0.04135 -0.03682 0.00105 -0.30285 21 6 C 1S -0.02643 -0.02478 0.04897 0.00855 -0.00567 22 1PX -0.02796 -0.14391 0.31521 -0.13168 -0.03063 23 1PY -0.09401 -0.24058 -0.16677 -0.02455 0.14457 24 1PZ -0.02177 -0.01779 0.01841 -0.02886 -0.28189 25 7 H 1S -0.17859 0.15944 0.02324 0.06203 0.12812 26 8 H 1S 0.16439 -0.11503 -0.03373 0.02890 0.04099 27 9 H 1S 0.12278 -0.14270 0.20603 0.09538 -0.05851 28 10 C 1S -0.03306 -0.04092 0.00307 0.00331 0.03004 29 1PX 0.01334 0.05137 -0.29638 0.20686 0.00071 30 1PY -0.17295 0.05659 0.27197 0.37687 -0.14764 31 1PZ -0.26539 0.26237 0.12249 0.06001 0.15398 32 11 C 1S -0.03885 -0.02668 -0.00106 -0.02874 0.01766 33 1PX 0.31780 -0.02219 -0.03356 0.03409 -0.00215 34 1PY -0.22090 -0.25371 -0.00260 0.30777 0.12043 35 1PZ 0.15737 -0.13014 -0.16968 -0.00186 -0.15687 36 12 H 1S -0.06529 0.21069 -0.16878 -0.06331 -0.05286 37 13 H 1S -0.02126 0.01383 -0.23532 0.08906 0.08112 38 14 H 1S -0.24363 -0.15756 0.02574 0.19868 0.12737 39 15 H 1S 0.16618 -0.10292 -0.12302 -0.00522 -0.10306 40 16 H 1S 0.16387 -0.12543 -0.21394 -0.25617 0.07462 41 17 O 1S -0.08668 -0.09473 -0.07436 0.00062 -0.13146 42 1PX -0.00540 -0.20121 -0.11036 0.06637 0.07023 43 1PY -0.03336 -0.16141 -0.00512 -0.00469 -0.10281 44 1PZ 0.41537 0.19973 0.06924 -0.05489 0.19112 45 18 O 1S 0.01447 -0.04426 -0.09210 0.16035 -0.04444 46 1PX -0.00561 -0.13488 -0.10099 -0.02418 -0.10134 47 1PY 0.01891 0.03285 0.12569 -0.05703 0.39301 48 1PZ 0.06299 0.06940 -0.13751 0.48975 0.01290 49 19 S 1S -0.03567 -0.04594 0.00192 0.00255 -0.07238 50 1PX -0.04654 -0.04181 0.07933 -0.35374 0.03917 51 1PY -0.01390 0.06293 0.11229 -0.05368 0.29830 52 1PZ 0.07241 0.14119 0.04329 0.14695 0.09121 53 1D 0 -0.01227 0.02120 0.01137 0.03198 0.00999 54 1D+1 -0.01097 0.00460 0.02364 -0.06307 0.01073 55 1D-1 0.02786 0.01060 0.02418 -0.02160 0.04718 56 1D+2 -0.01562 -0.00415 0.03821 -0.04433 -0.01684 57 1D-2 0.00395 -0.02676 -0.00064 0.01605 0.02869 21 22 23 24 25 O O O O O Eigenvalues -- -0.47522 -0.46836 -0.45467 -0.44918 -0.40690 1 1 C 1S 0.00399 -0.01104 -0.01986 0.00390 -0.00698 2 1PX -0.28402 0.21109 0.11689 0.07151 -0.05241 3 1PY -0.24556 -0.05716 -0.07449 -0.27261 -0.01308 4 1PZ 0.16058 0.28835 -0.02699 -0.09354 -0.05167 5 2 C 1S -0.04599 0.00733 0.01904 -0.00071 0.03472 6 1PX 0.16307 -0.26754 -0.10388 -0.03821 0.10836 7 1PY 0.10538 0.03763 0.07484 0.28201 0.06049 8 1PZ 0.23519 0.17607 -0.01622 -0.05790 -0.05718 9 3 C 1S 0.02726 -0.01670 -0.01579 0.00348 -0.02674 10 1PX -0.23494 0.14570 0.06316 0.06397 -0.08798 11 1PY -0.08579 0.01249 -0.07056 -0.31110 -0.06703 12 1PZ 0.12123 0.12170 0.02590 -0.04541 -0.06557 13 4 C 1S -0.05184 0.04018 -0.02448 0.00669 -0.00344 14 1PX -0.00539 -0.13334 -0.23185 -0.06421 0.01587 15 1PY -0.02223 0.02952 0.06392 0.32038 0.07786 16 1PZ 0.06494 0.11114 -0.07084 0.02636 0.07216 17 5 C 1S 0.02102 -0.03557 0.00643 -0.00017 0.01214 18 1PX -0.18474 0.13849 0.21473 0.07365 -0.01321 19 1PY -0.20961 -0.01938 -0.07145 -0.26927 -0.02514 20 1PZ 0.10178 0.23518 -0.03870 -0.03171 0.06111 21 6 C 1S -0.03461 0.01993 -0.00274 0.00528 -0.00436 22 1PX 0.14575 -0.24479 -0.18724 -0.04963 0.01547 23 1PY 0.19209 0.03401 0.06966 0.28389 0.01843 24 1PZ 0.21793 0.24657 -0.07505 -0.05084 0.02120 25 7 H 1S 0.05260 -0.17282 0.10509 -0.05510 0.03111 26 8 H 1S 0.28418 -0.14934 -0.04993 0.10287 0.04788 27 9 H 1S -0.10274 -0.05531 -0.06463 -0.24092 -0.02299 28 10 C 1S -0.05411 0.05957 0.05629 0.01872 0.07617 29 1PX 0.06250 -0.13937 -0.06231 -0.17231 0.23189 30 1PY -0.15439 -0.01705 0.15793 0.11561 0.19934 31 1PZ 0.09424 -0.24997 0.13698 -0.05138 -0.04648 32 11 C 1S 0.07064 -0.04637 -0.00060 0.01236 -0.00420 33 1PX -0.06084 0.03659 0.17680 -0.09181 0.01810 34 1PY 0.06372 0.10372 0.02676 -0.15912 -0.16245 35 1PZ -0.19134 -0.16188 -0.02799 0.11850 0.11118 36 12 H 1S -0.13037 -0.04034 -0.07874 -0.24124 -0.01883 37 13 H 1S -0.08121 0.18775 0.16872 0.13982 -0.01065 38 14 H 1S 0.12775 0.07744 -0.00111 -0.14114 -0.16808 39 15 H 1S -0.11845 -0.14357 0.02848 0.07469 0.11495 40 16 H 1S 0.05425 0.09800 -0.12247 -0.07980 -0.08930 41 17 O 1S -0.11375 -0.07690 -0.07930 0.08785 0.04195 42 1PX -0.26903 0.04142 -0.12221 0.01043 -0.13629 43 1PY -0.28236 0.06675 -0.13230 0.05320 0.32756 44 1PZ 0.00494 0.22274 0.16904 -0.10946 -0.28761 45 18 O 1S 0.05572 -0.01093 0.08899 -0.05665 0.02103 46 1PX 0.08985 -0.09091 0.57407 -0.27648 0.18717 47 1PY 0.09272 0.35913 -0.13745 -0.18746 0.65550 48 1PZ 0.05944 0.06642 -0.28525 0.05077 -0.09791 49 19 S 1S 0.07810 -0.02133 0.15650 -0.08940 0.07189 50 1PX -0.06683 -0.04673 0.04700 0.00655 -0.04224 51 1PY 0.09669 0.13868 -0.04959 -0.07272 -0.05553 52 1PZ -0.08716 0.09813 -0.29920 0.13841 -0.05367 53 1D 0 -0.00820 0.00853 -0.09591 0.03849 0.00607 54 1D+1 -0.00344 -0.00210 -0.06211 0.04362 -0.04957 55 1D-1 0.00752 0.05637 -0.00394 -0.02344 0.05691 56 1D+2 -0.01160 0.00265 0.03176 0.00652 0.07664 57 1D-2 -0.03068 0.06789 -0.03863 -0.02599 0.18997 26 27 28 29 30 O O O O V Eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 -0.00416 1 1 C 1S 0.00549 0.00057 0.00282 0.00828 0.00110 2 1PX -0.06348 -0.02941 0.06319 0.01920 -0.06030 3 1PY -0.03047 -0.02169 0.03109 -0.00526 -0.03581 4 1PZ 0.03224 0.27790 -0.44726 0.04097 0.49865 5 2 C 1S 0.02651 -0.00312 -0.00769 -0.02084 0.00204 6 1PX 0.10074 -0.07765 -0.01388 -0.02179 0.03582 7 1PY 0.06544 -0.03571 -0.00322 -0.00144 0.01730 8 1PZ 0.02931 0.55719 0.00161 -0.15313 -0.26576 9 3 C 1S -0.00488 -0.00255 0.00394 0.00929 0.01875 10 1PX -0.06406 -0.02604 -0.05104 0.07286 0.05228 11 1PY -0.08085 -0.02732 -0.02665 -0.01151 0.01878 12 1PZ -0.04057 0.24929 0.46433 -0.13381 -0.24336 13 4 C 1S 0.07539 0.00856 0.01676 0.02138 0.00408 14 1PX 0.23464 0.03883 -0.03834 0.02681 -0.05771 15 1PY 0.16643 0.02747 -0.02351 0.01552 -0.01676 16 1PZ 0.01286 -0.26933 0.49433 -0.11609 0.49313 17 5 C 1S -0.02704 0.00493 -0.00632 0.01006 -0.01085 18 1PX -0.12906 0.07369 -0.01554 0.00674 0.02592 19 1PY -0.03341 0.03011 -0.00067 -0.00360 0.01940 20 1PZ -0.00506 -0.54702 0.04043 0.08592 -0.31215 21 6 C 1S 0.01868 -0.00059 0.00234 0.00117 0.00343 22 1PX 0.10099 0.03025 0.05721 -0.02659 0.02745 23 1PY 0.05131 0.02043 0.03187 -0.01355 0.01576 24 1PZ 0.05874 -0.27926 -0.43700 0.17132 -0.19131 25 7 H 1S 0.00734 -0.05422 -0.08838 0.09795 0.05350 26 8 H 1S 0.06440 -0.00237 -0.00406 -0.01364 0.00041 27 9 H 1S -0.03602 -0.00346 -0.00153 -0.00712 -0.00036 28 10 C 1S 0.02828 -0.01655 -0.04475 -0.11677 0.00787 29 1PX 0.14513 -0.02645 -0.07308 -0.24403 0.02748 30 1PY 0.10888 -0.01650 -0.06877 -0.16410 0.02804 31 1PZ -0.02903 -0.04850 -0.05622 0.22173 0.00785 32 11 C 1S 0.00511 0.00923 -0.01116 0.02932 -0.05541 33 1PX -0.20369 0.03475 -0.01289 0.10640 -0.10501 34 1PY -0.08211 -0.06320 0.01310 -0.09901 0.06860 35 1PZ -0.15358 0.05670 -0.09943 -0.04744 0.08985 36 12 H 1S -0.03721 -0.00074 -0.00078 0.00174 -0.00238 37 13 H 1S -0.05829 0.00358 -0.00162 0.00633 -0.00263 38 14 H 1S -0.00579 -0.06904 0.03043 -0.08343 0.05579 39 15 H 1S -0.21918 0.07709 -0.11178 0.02712 -0.07639 40 16 H 1S -0.05754 0.01681 0.04648 -0.00995 -0.03880 41 17 O 1S 0.01196 0.00288 -0.01971 -0.06241 0.10092 42 1PX 0.55830 0.04317 -0.05249 0.00871 -0.05968 43 1PY 0.28620 0.11623 0.06262 0.23432 -0.14612 44 1PZ 0.42379 -0.06538 0.08564 -0.00768 0.16564 45 18 O 1S 0.01616 0.01323 0.02085 0.03235 0.01356 46 1PX 0.26531 -0.01672 0.00144 -0.11699 -0.09590 47 1PY -0.07818 0.06261 0.05835 0.02027 0.11932 48 1PZ 0.02081 0.11164 0.16340 0.47893 0.01629 49 19 S 1S 0.05433 0.08612 0.14763 0.38281 -0.05222 50 1PX 0.00703 -0.00668 -0.02489 0.13121 0.11036 51 1PY -0.04997 -0.04853 -0.04359 -0.05127 -0.24308 52 1PZ 0.01633 -0.07357 -0.10139 -0.44693 -0.15087 53 1D 0 -0.04948 0.02956 0.03110 0.15056 0.00993 54 1D+1 -0.09956 -0.01556 -0.02519 -0.04593 0.01607 55 1D-1 0.01518 0.01417 0.02959 0.05707 0.04870 56 1D+2 -0.05090 -0.01389 -0.02634 -0.09261 -0.02007 57 1D-2 0.04840 0.03155 0.01573 0.00017 -0.01869 31 32 33 34 35 V V V V V Eigenvalues -- -0.00128 0.01080 0.03006 0.04475 0.08389 1 1 C 1S -0.00025 -0.00089 0.00841 0.00388 -0.00071 2 1PX 0.00060 -0.03499 0.00583 0.01278 -0.05285 3 1PY -0.00121 -0.01811 -0.00791 -0.00294 -0.02912 4 1PZ -0.00214 0.26908 0.03526 -0.03493 0.41845 5 2 C 1S -0.00869 0.00016 -0.04170 0.00722 0.00462 6 1PX 0.04954 0.01698 -0.05768 0.01405 0.05360 7 1PY 0.02528 0.01271 -0.03998 0.00455 0.02920 8 1PZ -0.46440 -0.12716 0.08200 0.00291 -0.39213 9 3 C 1S -0.00085 -0.03242 0.03609 0.04745 -0.00226 10 1PX -0.07542 -0.01001 0.03186 0.07045 -0.04201 11 1PY -0.03044 0.00337 -0.01213 -0.02201 -0.03254 12 1PZ 0.49022 -0.13367 -0.15905 0.04439 0.37967 13 4 C 1S 0.00449 0.01206 0.01155 -0.03491 -0.01608 14 1PX 0.00444 -0.01878 -0.00269 -0.02787 0.03675 15 1PY -0.00293 -0.01733 -0.01645 -0.01785 0.00249 16 1PZ -0.03385 0.26345 -0.04702 -0.00059 -0.34698 17 5 C 1S -0.00459 0.01121 -0.01372 0.01181 0.01519 18 1PX 0.05073 0.02139 -0.03458 0.02001 -0.03430 19 1PY 0.02846 0.00275 -0.00220 -0.00632 -0.03059 20 1PZ -0.46035 -0.08979 0.13974 -0.03531 0.38798 21 6 C 1S 0.00135 -0.00312 0.00344 -0.00247 -0.00572 22 1PX -0.05557 0.01612 0.01812 -0.00919 0.04427 23 1PY -0.03202 0.00943 0.00725 -0.00776 0.02308 24 1PZ 0.47224 -0.15835 -0.14024 0.05006 -0.41416 25 7 H 1S -0.08881 -0.00654 -0.02577 -0.05517 -0.07121 26 8 H 1S -0.00077 0.00021 -0.01248 0.00080 -0.00037 27 9 H 1S -0.00047 -0.00292 -0.00332 -0.00147 -0.00201 28 10 C 1S -0.05322 -0.02202 -0.19857 0.11102 0.02047 29 1PX -0.08969 -0.06129 -0.30075 0.21331 0.03632 30 1PY -0.06450 -0.06265 -0.24411 0.13776 0.03081 31 1PZ 0.02851 0.02463 0.19984 -0.13229 -0.01427 32 11 C 1S -0.01503 0.05199 -0.07243 0.01326 0.05565 33 1PX -0.02866 0.14384 -0.14859 -0.01457 0.07555 34 1PY 0.00961 -0.07138 0.06677 -0.01705 -0.05798 35 1PZ 0.02483 -0.12880 0.12422 -0.01449 -0.09438 36 12 H 1S 0.00321 0.00157 0.00250 -0.00039 0.00017 37 13 H 1S -0.00089 0.00228 -0.00272 0.00521 0.00390 38 14 H 1S -0.00381 -0.05282 0.00111 0.01442 0.00091 39 15 H 1S 0.01130 -0.00963 0.02498 0.02389 0.05115 40 16 H 1S 0.02801 0.05306 -0.02939 0.03090 0.02032 41 17 O 1S 0.01486 -0.17199 0.09656 0.02552 -0.02043 42 1PX -0.01051 -0.05812 -0.08226 -0.11012 0.10932 43 1PY 0.02392 0.31464 0.00243 -0.13151 -0.06752 44 1PZ -0.01785 -0.21793 0.00818 -0.06157 -0.07145 45 18 O 1S -0.01884 -0.03854 -0.10475 -0.16295 0.00212 46 1PX 0.09826 0.18890 0.31310 0.13977 -0.01966 47 1PY 0.02822 -0.25900 0.13454 -0.02985 0.03265 48 1PZ -0.00946 0.01477 0.07466 0.31246 -0.00344 49 19 S 1S 0.05991 0.14301 0.20096 0.01983 -0.03841 50 1PX -0.10162 -0.14294 -0.06856 0.71382 0.02851 51 1PY -0.07639 0.56890 -0.33027 0.11239 -0.08213 52 1PZ 0.17498 0.25012 0.53573 0.19115 -0.00552 53 1D 0 -0.03172 0.01482 -0.09656 -0.06910 -0.03123 54 1D+1 -0.01451 -0.05903 -0.10735 -0.33903 0.00481 55 1D-1 0.01513 -0.08396 0.08436 -0.06059 -0.01796 56 1D+2 -0.01424 0.06121 -0.11125 -0.14443 -0.04237 57 1D-2 -0.00350 0.03136 -0.06733 0.00419 -0.00787 36 37 38 39 40 V V V V V Eigenvalues -- 0.11188 0.12387 0.13384 0.15742 0.16469 1 1 C 1S 0.03558 0.06593 0.04384 0.07422 0.00757 2 1PX 0.08333 0.10456 0.12882 -0.03892 0.24927 3 1PY -0.04397 0.01208 -0.18327 0.17813 0.01602 4 1PZ -0.03853 0.03571 0.01179 0.00070 0.02845 5 2 C 1S 0.00520 0.05037 -0.10780 -0.03512 0.03844 6 1PX 0.08380 0.20612 0.02883 -0.04475 0.38982 7 1PY -0.01774 0.07109 -0.16133 0.12618 0.15424 8 1PZ 0.06503 0.00368 -0.02122 0.01586 0.07153 9 3 C 1S 0.04960 0.10390 0.21178 0.37258 -0.31329 10 1PX 0.23924 0.29218 0.29613 0.20187 0.10878 11 1PY -0.14191 0.08699 -0.33425 0.32331 0.23927 12 1PZ -0.06306 0.09592 0.04716 0.01748 0.00412 13 4 C 1S 0.05173 0.14646 -0.14022 -0.33348 -0.26592 14 1PX 0.20264 0.34609 -0.07730 -0.30796 0.03783 15 1PY -0.03464 0.29522 -0.31978 0.29195 -0.21616 16 1PZ 0.16651 -0.03601 -0.05842 0.02346 -0.00529 17 5 C 1S 0.07761 -0.02976 0.09668 0.03609 0.02115 18 1PX 0.17927 0.13893 0.07678 -0.05722 0.29968 19 1PY -0.03952 0.08271 -0.13255 0.13936 -0.05380 20 1PZ -0.06378 0.06874 0.01736 -0.01798 0.03394 21 6 C 1S 0.02548 0.07845 -0.00349 -0.08088 -0.03326 22 1PX 0.04198 0.13803 -0.02090 -0.05134 0.18288 23 1PY -0.00442 0.12655 -0.16972 0.16644 0.02993 24 1PZ 0.05978 -0.00345 -0.02365 0.01415 0.02324 25 7 H 1S -0.02818 -0.06831 -0.06619 -0.10693 -0.10925 26 8 H 1S 0.01265 0.07483 -0.06392 0.01549 0.24338 27 9 H 1S -0.05063 0.00715 -0.11476 0.20286 0.08215 28 10 C 1S -0.11717 -0.11500 -0.14774 -0.13142 0.00856 29 1PX 0.15891 0.22059 0.37384 0.18396 -0.13806 30 1PY -0.14648 -0.10121 -0.22733 -0.05067 0.17364 31 1PZ 0.06486 0.07496 0.07152 0.13734 0.11447 32 11 C 1S 0.09796 -0.31908 0.06863 0.19144 0.07319 33 1PX 0.49628 0.15220 -0.33332 -0.12233 -0.13609 34 1PY -0.12743 0.39592 -0.10805 -0.10606 -0.17757 35 1PZ -0.28028 0.21487 0.09021 -0.12951 0.06328 36 12 H 1S 0.00675 -0.07909 0.09133 -0.21376 0.07596 37 13 H 1S 0.05078 0.02407 0.08182 -0.05630 0.22266 38 14 H 1S 0.11560 -0.08282 0.01731 -0.12179 0.11682 39 15 H 1S -0.04338 0.01203 -0.00934 0.02697 -0.08300 40 16 H 1S -0.08302 0.03321 -0.11911 0.11655 0.22815 41 17 O 1S -0.10299 0.03711 0.03254 -0.01951 0.01447 42 1PX 0.28549 -0.20501 -0.07082 0.07506 0.02006 43 1PY -0.16307 0.04391 0.09334 0.00626 0.02753 44 1PZ -0.27794 0.12425 0.10421 -0.03601 0.00423 45 18 O 1S -0.00129 0.00245 0.01671 0.00712 -0.00062 46 1PX 0.00719 0.01062 -0.00232 0.00664 0.00616 47 1PY 0.10293 -0.03644 -0.04100 0.02102 -0.00037 48 1PZ -0.02465 0.00019 -0.02958 -0.02341 -0.00274 49 19 S 1S -0.05537 0.02863 0.01207 -0.00650 0.00643 50 1PX -0.01823 -0.02322 -0.07309 -0.04338 -0.00483 51 1PY -0.22411 0.11562 0.10457 -0.02646 -0.02340 52 1PZ 0.07740 -0.02796 -0.04716 0.00386 0.00831 53 1D 0 -0.10743 0.06634 0.08276 0.01151 0.04747 54 1D+1 0.07237 -0.01034 0.01769 0.04758 -0.02647 55 1D-1 -0.06447 0.00814 -0.00557 -0.02308 0.06018 56 1D+2 -0.17043 0.06436 0.03590 -0.07285 0.03238 57 1D-2 -0.10052 0.01604 0.08504 -0.04344 -0.02359 41 42 43 44 45 V V V V V Eigenvalues -- 0.16926 0.17405 0.17636 0.18299 0.19064 1 1 C 1S 0.10985 -0.20593 0.09625 0.13846 -0.16888 2 1PX -0.14800 -0.13149 0.33332 0.13444 -0.11398 3 1PY 0.46765 -0.16823 -0.12875 -0.02528 0.05090 4 1PZ 0.01824 -0.02656 0.03844 0.00942 -0.01440 5 2 C 1S -0.00572 -0.09859 -0.25342 -0.23104 0.16571 6 1PX -0.23419 -0.32634 0.21140 -0.03828 -0.09454 7 1PY 0.05700 -0.11381 -0.18803 -0.25460 0.10199 8 1PZ -0.03557 -0.05188 -0.00042 -0.00485 0.00519 9 3 C 1S -0.03326 0.30066 0.08059 0.08801 -0.09841 10 1PX -0.02589 -0.31125 -0.12668 -0.18237 0.07829 11 1PY -0.24068 0.06976 0.09592 -0.25000 -0.03657 12 1PZ 0.00320 -0.03314 0.02435 -0.09113 -0.02207 13 4 C 1S -0.00624 -0.35247 -0.01982 0.20127 -0.04809 14 1PX 0.07734 0.29488 -0.16903 -0.14398 0.10399 15 1PY -0.26377 0.10285 0.09219 -0.02103 -0.15250 16 1PZ -0.02163 0.03092 -0.00154 0.00935 0.07615 17 5 C 1S -0.04554 0.09850 -0.23959 -0.27173 0.01865 18 1PX 0.31209 0.41156 0.06397 0.00576 0.13412 19 1PY 0.15336 -0.04739 0.20738 0.21323 -0.09400 20 1PZ 0.05210 0.05131 0.01554 0.00434 -0.01290 21 6 C 1S -0.08187 0.19896 0.13662 0.12937 0.02883 22 1PX 0.13799 0.21863 0.26037 0.17150 0.03166 23 1PY 0.52208 -0.12923 0.02927 0.15718 -0.02530 24 1PZ 0.04895 0.01463 0.03289 0.03403 0.00980 25 7 H 1S 0.08396 0.04873 0.33644 -0.34288 -0.06225 26 8 H 1S 0.08560 -0.05131 0.12604 -0.01798 0.07512 27 9 H 1S 0.11008 -0.00192 0.00287 -0.07794 -0.02626 28 10 C 1S 0.02869 -0.03505 0.01051 0.00307 0.01219 29 1PX 0.02054 -0.02762 -0.07549 0.06345 0.01259 30 1PY -0.11278 0.08642 -0.14993 0.26145 0.03629 31 1PZ -0.09830 -0.01066 -0.30196 0.31677 0.04770 32 11 C 1S -0.00966 0.06067 0.04182 -0.05611 -0.07442 33 1PX -0.05991 0.02694 -0.07194 0.01768 -0.23781 34 1PY -0.07524 0.02810 0.04251 -0.01746 0.27008 35 1PZ 0.05673 0.08737 -0.16454 -0.08680 -0.45089 36 12 H 1S -0.09882 0.01725 -0.00292 0.00770 0.10444 37 13 H 1S -0.01343 0.10841 0.13288 -0.00826 0.01320 38 14 H 1S 0.09417 -0.04887 -0.14680 0.03098 -0.36183 39 15 H 1S -0.02963 -0.13838 0.15587 0.11169 0.54245 40 16 H 1S -0.18689 0.11661 -0.28432 0.35852 0.04310 41 17 O 1S 0.00999 0.00562 -0.01304 -0.00718 -0.01175 42 1PX -0.01958 -0.00401 0.02388 0.02316 0.03187 43 1PY 0.01453 -0.00153 -0.00933 -0.01658 -0.00175 44 1PZ 0.01979 -0.00593 -0.00599 -0.00361 0.04804 45 18 O 1S -0.00060 -0.00097 -0.00541 0.01048 0.00526 46 1PX -0.00176 -0.00131 -0.00892 -0.00362 -0.00852 47 1PY -0.01905 -0.00020 -0.00411 0.01668 0.02354 48 1PZ 0.00355 0.00227 0.02006 -0.02816 -0.00608 49 19 S 1S 0.00334 -0.00156 -0.00045 -0.01602 -0.00630 50 1PX 0.00283 0.00706 0.01761 -0.01498 -0.00814 51 1PY 0.02544 -0.00062 0.00446 -0.02139 -0.01333 52 1PZ -0.00282 0.00000 0.00950 -0.02567 -0.01929 53 1D 0 -0.00191 0.00262 -0.13797 0.12475 -0.04793 54 1D+1 -0.00810 -0.01364 0.04005 -0.03875 0.04593 55 1D-1 0.00138 0.00381 -0.02213 -0.00901 -0.00651 56 1D+2 0.02125 0.01587 -0.02381 -0.00676 -0.06864 57 1D-2 0.07386 0.00335 0.04639 -0.08025 -0.12087 46 47 48 49 50 V V V V V Eigenvalues -- 0.19571 0.19953 0.20469 0.20769 0.20974 1 1 C 1S 0.41286 0.14735 -0.05785 0.00009 0.02040 2 1PX 0.05807 -0.04192 0.06532 0.01568 -0.02232 3 1PY 0.05409 -0.05692 0.07760 0.00644 -0.05454 4 1PZ 0.01046 -0.00836 0.01426 0.00237 -0.01011 5 2 C 1S -0.24879 -0.07270 -0.31020 0.01379 -0.02053 6 1PX 0.13423 0.03553 -0.14308 0.02041 0.02268 7 1PY -0.10746 -0.01421 0.26345 -0.03412 -0.00644 8 1PZ 0.00895 0.00049 -0.00131 0.00015 0.01475 9 3 C 1S -0.01332 0.06626 0.10911 -0.03256 -0.02286 10 1PX -0.15942 -0.03405 -0.05153 -0.04983 -0.10878 11 1PY -0.07892 0.03629 -0.09758 0.03370 0.10132 12 1PZ -0.02515 0.00774 -0.01559 -0.00344 -0.05495 13 4 C 1S -0.02793 -0.08018 0.07297 0.00064 -0.04239 14 1PX 0.19942 0.10940 0.00895 0.01516 0.05800 15 1PY -0.08706 0.07856 0.13947 -0.01192 0.02648 16 1PZ 0.02299 0.03156 0.00823 0.00971 0.03311 17 5 C 1S 0.31433 0.15931 -0.20364 0.04723 0.12950 18 1PX -0.06090 -0.00294 -0.11415 -0.00921 -0.01216 19 1PY -0.09796 -0.00804 -0.33900 0.03977 0.10425 20 1PZ -0.01674 -0.00381 -0.03170 -0.00197 -0.00290 21 6 C 1S -0.39352 -0.08534 -0.20992 -0.03176 -0.06824 22 1PX -0.08793 -0.04142 0.06890 0.02003 0.08228 23 1PY 0.04957 -0.01300 -0.06391 -0.02518 -0.09099 24 1PZ -0.00468 -0.00458 0.00327 0.00174 0.00624 25 7 H 1S 0.06784 0.21479 -0.05409 -0.05383 -0.44017 26 8 H 1S -0.25260 -0.17782 0.12141 0.01429 -0.06246 27 9 H 1S 0.08084 0.03646 0.48489 -0.03539 0.02188 28 10 C 1S -0.04301 -0.17181 0.02560 0.14971 0.35542 29 1PX -0.04725 -0.01973 0.04712 -0.01201 -0.06632 30 1PY 0.12475 0.06859 -0.03879 -0.05534 -0.19963 31 1PZ -0.02358 -0.11192 0.02902 -0.05272 0.25688 32 11 C 1S 0.13895 -0.42102 -0.08309 0.12108 -0.06326 33 1PX -0.00369 -0.04574 0.06744 0.04198 0.00125 34 1PY 0.24130 -0.25305 -0.00114 0.10003 -0.01461 35 1PZ -0.01153 -0.17672 -0.00342 -0.03450 -0.07635 36 12 H 1S -0.15226 -0.13491 0.43392 -0.06416 -0.18783 37 13 H 1S 0.22488 0.04132 0.23170 0.04979 0.15321 38 14 H 1S -0.29515 0.44570 0.05301 -0.15103 0.04460 39 15 H 1S -0.06631 0.41026 0.03415 -0.05442 0.10640 40 16 H 1S 0.11729 0.12968 -0.05631 -0.15655 -0.29102 41 17 O 1S 0.00290 -0.00291 -0.00249 0.00302 0.00696 42 1PX 0.00013 0.00448 -0.00766 0.02674 0.01569 43 1PY -0.00327 -0.01200 -0.01827 -0.09983 -0.07887 44 1PZ 0.00152 0.02135 -0.00040 -0.05472 0.01375 45 18 O 1S -0.00128 -0.00037 0.00238 0.00711 0.01226 46 1PX -0.01183 0.01783 0.00375 0.08347 -0.06374 47 1PY 0.02458 -0.05187 -0.00895 -0.06296 -0.06208 48 1PZ 0.01676 -0.02743 -0.01380 -0.14983 0.02531 49 19 S 1S -0.00028 -0.01127 -0.00495 -0.04609 -0.00062 50 1PX 0.01092 -0.00904 -0.00339 -0.01166 0.00541 51 1PY -0.01087 0.00475 0.00321 -0.00140 -0.02747 52 1PZ -0.00736 0.01777 -0.00108 0.06587 -0.03772 53 1D 0 -0.09385 0.13747 0.06584 0.72300 -0.18963 54 1D+1 0.01670 -0.06139 -0.01513 -0.09350 -0.07492 55 1D-1 -0.04282 0.22033 -0.00693 0.36043 -0.07296 56 1D+2 0.01402 0.02696 -0.02243 -0.37754 0.11447 57 1D-2 -0.09338 0.13390 0.05505 0.10927 0.48535 51 52 53 54 55 V V V V V Eigenvalues -- 0.21366 0.21552 0.21825 0.22188 0.22961 1 1 C 1S 0.02141 -0.33413 -0.06530 -0.10176 0.00162 2 1PX 0.03521 0.28026 0.20760 -0.25788 0.01000 3 1PY 0.02551 0.26398 -0.18370 -0.20520 0.00862 4 1PZ 0.00546 0.05293 0.01330 -0.04580 0.00220 5 2 C 1S 0.00243 -0.00291 -0.32463 0.03601 -0.01484 6 1PX 0.01569 -0.17105 0.03202 -0.07294 -0.01083 7 1PY -0.00787 -0.12414 0.25633 0.31313 -0.01567 8 1PZ 0.00435 -0.03076 0.02049 0.01002 -0.00374 9 3 C 1S 0.00619 0.08107 -0.06636 -0.11821 0.03861 10 1PX 0.07206 -0.04367 -0.06882 0.17110 -0.00739 11 1PY -0.04808 -0.13248 -0.13020 -0.14784 0.00105 12 1PZ -0.00227 -0.01141 -0.01866 0.02130 0.00156 13 4 C 1S 0.01844 0.07558 0.00891 0.18188 -0.00658 14 1PX -0.01713 0.03308 0.10983 -0.13875 -0.01198 15 1PY -0.02581 -0.00049 -0.15030 -0.12480 0.01923 16 1PZ 0.00787 0.00145 0.00742 -0.02948 0.00504 17 5 C 1S -0.08200 0.23083 0.19433 -0.04270 -0.01129 18 1PX 0.03890 -0.19427 0.07954 -0.08214 -0.00357 19 1PY -0.10017 0.11920 0.14186 0.33633 -0.01003 20 1PZ -0.00454 -0.01656 0.01662 0.01064 -0.00221 21 6 C 1S 0.08414 -0.19172 0.30674 0.02166 -0.00363 22 1PX -0.11882 -0.02950 -0.28880 0.35350 -0.00282 23 1PY 0.09963 -0.21484 -0.03680 -0.20040 0.00542 24 1PZ -0.00686 -0.01726 -0.03751 0.02884 0.00045 25 7 H 1S 0.13739 0.06918 -0.02738 0.10839 -0.09284 26 8 H 1S 0.02552 0.55279 0.09137 -0.20625 0.00891 27 9 H 1S -0.02095 -0.09855 0.43137 0.23070 0.00302 28 10 C 1S -0.24215 -0.10796 0.04405 -0.14478 0.10751 29 1PX -0.02859 0.02545 -0.01242 0.03359 0.07865 30 1PY 0.10818 0.06110 0.00831 0.06391 -0.08933 31 1PZ 0.02933 -0.00603 0.00268 -0.03114 0.02331 32 11 C 1S 0.14954 -0.02990 0.00150 0.07930 0.05671 33 1PX 0.04918 0.03205 -0.02231 0.01105 0.04025 34 1PY 0.10951 0.01644 0.03618 0.02848 0.00122 35 1PZ -0.04124 0.00582 -0.01406 0.02806 -0.03344 36 12 H 1S 0.15517 -0.27956 -0.23324 -0.24756 0.01627 37 13 H 1S -0.19142 0.18001 -0.42200 0.32188 -0.00160 38 14 H 1S -0.17625 0.02437 -0.02595 -0.05279 -0.03658 39 15 H 1S -0.06888 0.00340 0.01825 -0.06937 -0.01915 40 16 H 1S 0.23649 0.11143 -0.03662 0.11229 -0.11486 41 17 O 1S 0.00755 0.00104 0.00265 -0.00048 -0.01233 42 1PX 0.04058 -0.00226 0.00058 -0.00037 0.06326 43 1PY -0.13016 -0.01139 0.00201 -0.00367 0.00422 44 1PZ -0.05422 -0.00249 0.00913 -0.01941 -0.07999 45 18 O 1S 0.00735 0.00011 0.00084 -0.00110 0.01033 46 1PX -0.04423 -0.00577 0.00051 -0.00180 -0.06811 47 1PY -0.12615 -0.00977 0.01081 -0.01876 -0.04170 48 1PZ 0.00007 0.00491 -0.00332 0.00313 0.03232 49 19 S 1S -0.02204 -0.00228 -0.00149 -0.00222 -0.01897 50 1PX -0.00619 -0.00229 0.00186 -0.00273 -0.00446 51 1PY -0.04266 -0.00370 -0.00128 0.00311 0.02605 52 1PZ 0.01411 -0.00022 -0.00363 0.00717 -0.01828 53 1D 0 -0.20827 -0.04077 0.03846 -0.07114 -0.17616 54 1D+1 -0.05600 -0.01055 -0.01842 0.02908 -0.25480 55 1D-1 0.32357 0.03135 -0.03001 0.11906 0.70832 56 1D+2 0.01592 0.03505 0.01377 -0.02807 0.43590 57 1D-2 0.68006 0.05377 -0.05353 0.04632 -0.36541 56 57 V V Eigenvalues -- 0.23363 0.26550 1 1 C 1S -0.01024 0.00131 2 1PX -0.02879 0.00221 3 1PY -0.00576 -0.00015 4 1PZ -0.00382 0.00026 5 2 C 1S 0.03215 -0.00463 6 1PX -0.00071 -0.00075 7 1PY 0.02591 -0.00378 8 1PZ 0.00159 -0.00047 9 3 C 1S -0.00464 0.00272 10 1PX 0.06093 -0.01002 11 1PY -0.00040 -0.00292 12 1PZ 0.00690 -0.00062 13 4 C 1S 0.01030 0.00173 14 1PX -0.02895 0.00115 15 1PY -0.01039 -0.00068 16 1PZ 0.00879 0.00349 17 5 C 1S -0.01927 0.00036 18 1PX -0.00349 0.00055 19 1PY 0.01268 0.00024 20 1PZ -0.00288 -0.00048 21 6 C 1S 0.00304 0.00018 22 1PX 0.02452 -0.00072 23 1PY -0.00483 0.00051 24 1PZ 0.00343 0.00003 25 7 H 1S 0.10817 -0.03090 26 8 H 1S -0.01356 0.00032 27 9 H 1S -0.00422 0.00131 28 10 C 1S -0.14080 0.05340 29 1PX -0.06643 0.04319 30 1PY -0.06396 0.02808 31 1PZ -0.03265 -0.00684 32 11 C 1S 0.09134 0.03087 33 1PX 0.03756 0.02295 34 1PY 0.04218 0.00676 35 1PZ -0.09933 -0.04044 36 12 H 1S 0.00574 0.00042 37 13 H 1S 0.01669 -0.00066 38 14 H 1S -0.08579 -0.01709 39 15 H 1S 0.01040 0.00409 40 16 H 1S 0.03014 -0.00834 41 17 O 1S 0.02031 0.01736 42 1PX 0.13616 0.06180 43 1PY -0.14998 -0.08946 44 1PZ -0.00851 0.00027 45 18 O 1S 0.00133 -0.13053 46 1PX 0.00077 0.24846 47 1PY 0.05392 -0.01440 48 1PZ -0.01342 0.23524 49 19 S 1S -0.02013 0.06338 50 1PX -0.02251 0.21174 51 1PY -0.14056 -0.03691 52 1PZ 0.04357 0.13116 53 1D 0 0.39310 0.22537 54 1D+1 -0.44115 0.73328 55 1D-1 -0.36793 0.09934 56 1D+2 0.60160 0.41460 57 1D-2 0.07876 0.07521 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10525 2 1PX -0.05809 1.02441 3 1PY -0.03925 0.04416 1.00302 4 1PZ -0.01035 0.00867 0.00728 0.97848 5 2 C 1S 0.29250 0.45571 -0.18892 0.04310 1.10881 6 1PX -0.44340 -0.50774 0.27882 -0.12988 0.00868 7 1PY 0.20624 0.27765 -0.01468 -0.01292 -0.06699 8 1PZ -0.04317 -0.13124 -0.01280 0.65782 -0.00488 9 3 C 1S -0.00344 -0.01933 -0.00160 -0.00334 0.29822 10 1PX -0.00059 0.00414 -0.00624 -0.00116 -0.37903 11 1PY 0.00209 0.02315 0.00590 0.00271 -0.28552 12 1PZ 0.00064 0.00355 -0.00025 0.00129 -0.07206 13 4 C 1S -0.02408 -0.01028 -0.01082 -0.00542 -0.00735 14 1PX 0.01440 -0.00615 0.01456 0.03711 0.00008 15 1PY 0.00809 0.01219 -0.01257 0.01602 0.01130 16 1PZ 0.00227 0.03954 0.02548 -0.32110 0.00087 17 5 C 1S 0.00143 -0.00840 -0.00638 0.00097 -0.02269 18 1PX -0.00058 0.00736 0.02022 0.00458 0.00147 19 1PY 0.01074 -0.00938 0.01789 0.00003 0.01613 20 1PZ 0.00083 -0.00142 0.00182 0.01113 0.00182 21 6 C 1S 0.28955 -0.05153 0.48810 0.02734 0.00149 22 1PX 0.06762 0.09883 0.09110 -0.06204 -0.00939 23 1PY -0.48667 0.09736 -0.63092 -0.07740 0.00569 24 1PZ -0.02445 -0.06152 -0.07744 0.64381 -0.00059 25 7 H 1S -0.00046 0.00013 0.00042 -0.00554 0.01362 26 8 H 1S 0.57074 -0.63308 -0.47433 -0.11179 -0.01937 27 9 H 1S -0.01543 -0.01521 0.00312 -0.00058 0.56936 28 10 C 1S 0.02448 0.03500 -0.01317 0.00918 -0.01984 29 1PX -0.03511 -0.05007 0.02029 0.00712 0.02906 30 1PY 0.01020 0.01733 -0.00589 0.00810 0.01415 31 1PZ -0.00814 -0.00949 0.00546 -0.01918 0.01003 32 11 C 1S 0.00427 0.00111 -0.00126 0.01000 0.01963 33 1PX -0.00635 -0.00314 -0.00204 0.01354 -0.03244 34 1PY -0.00717 -0.00138 -0.00101 -0.01454 -0.02315 35 1PZ -0.00159 -0.00261 -0.00040 0.00861 0.00048 36 12 H 1S 0.04413 -0.00558 0.06315 0.00525 0.00877 37 13 H 1S -0.01827 -0.00148 -0.01911 -0.00095 0.04390 38 14 H 1S -0.00139 0.00032 0.00229 -0.01642 -0.00674 39 15 H 1S -0.00177 -0.00560 -0.00375 0.03788 0.00019 40 16 H 1S 0.00452 0.00653 -0.00078 0.00153 -0.01498 41 17 O 1S -0.00055 -0.00032 0.00076 -0.00739 0.00473 42 1PX 0.00251 -0.00277 -0.00150 0.03454 0.00093 43 1PY 0.00202 0.00133 -0.00058 0.00494 0.00329 44 1PZ 0.00044 0.00398 0.00115 -0.02514 0.00117 45 18 O 1S 0.00075 0.00147 -0.00050 0.00104 -0.00201 46 1PX -0.00403 -0.00660 0.00210 -0.00162 0.01600 47 1PY -0.00226 -0.00297 0.00173 -0.00661 0.00667 48 1PZ 0.00030 0.00064 0.00044 -0.00671 -0.00380 49 19 S 1S -0.00093 -0.00072 0.00070 -0.01188 0.00858 50 1PX 0.00313 0.00430 -0.00060 -0.00183 -0.02098 51 1PY 0.00263 0.00464 -0.00182 0.00758 -0.01400 52 1PZ -0.00556 -0.01067 0.00214 0.00507 0.02616 53 1D 0 0.00110 0.00214 -0.00030 -0.00267 -0.00497 54 1D+1 0.00134 0.00234 -0.00106 0.00165 -0.00727 55 1D-1 0.00096 0.00193 -0.00016 -0.00498 -0.00224 56 1D+2 0.00096 0.00242 -0.00068 0.00050 0.00063 57 1D-2 -0.00077 -0.00178 0.00054 0.00246 0.00670 6 7 8 9 10 6 1PX 0.98438 7 1PY -0.01266 1.07204 8 1PZ -0.00857 0.00105 1.04234 9 3 C 1S 0.39970 0.29692 0.06998 1.07996 10 1PX -0.34545 -0.33768 -0.16109 -0.00871 0.91868 11 1PY -0.35226 -0.15437 -0.09486 0.00323 0.01759 12 1PZ -0.15692 -0.10013 0.62173 -0.00256 -0.00609 13 4 C 1S -0.01179 -0.01859 -0.00219 0.30293 -0.04968 14 1PX 0.00270 -0.01786 -0.00116 0.06851 0.10955 15 1PY 0.02123 0.02041 0.00260 -0.48698 0.08104 16 1PZ 0.00087 -0.00203 0.00930 -0.02098 -0.07291 17 5 C 1S 0.00554 -0.01583 -0.00144 -0.00651 -0.00030 18 1PX -0.02546 -0.00454 0.03371 -0.01455 -0.00108 19 1PY -0.00752 0.00755 0.01856 0.01562 0.01630 20 1PZ 0.03985 0.02278 -0.32287 0.00060 0.00066 21 6 C 1S 0.00345 -0.01099 -0.00054 -0.02486 0.01485 22 1PX 0.01244 0.00704 0.00426 -0.01454 -0.00076 23 1PY -0.02362 0.01735 -0.00044 0.00818 -0.01635 24 1PZ 0.00116 0.00293 -0.01284 0.00002 0.04677 25 7 H 1S 0.02279 0.01617 -0.06562 0.00953 0.00822 26 8 H 1S 0.01709 -0.01147 0.00215 0.04725 -0.04728 27 9 H 1S 0.09241 -0.79195 -0.04075 -0.01282 0.02420 28 10 C 1S -0.01920 0.00745 -0.00346 0.25088 0.40330 29 1PX 0.02819 0.02103 0.00423 -0.44276 -0.53405 30 1PY -0.00935 -0.00558 -0.00338 0.20478 0.29857 31 1PZ 0.01502 0.00285 -0.04554 -0.07360 -0.12009 32 11 C 1S 0.02398 0.02044 0.00202 -0.00740 0.00136 33 1PX -0.03937 -0.03206 -0.01482 0.01837 0.00899 34 1PY -0.02728 -0.02009 -0.00240 0.01456 -0.02083 35 1PZ 0.00076 0.00077 -0.00230 -0.00997 -0.00422 36 12 H 1S -0.00107 0.00412 0.00072 0.04582 -0.00421 37 13 H 1S -0.05676 0.02748 -0.00584 0.00704 -0.00751 38 14 H 1S -0.00840 -0.00743 0.00099 0.03618 -0.00973 39 15 H 1S -0.00014 0.00017 -0.00235 0.00091 0.00594 40 16 H 1S -0.01446 -0.01769 0.01956 0.00538 0.00579 41 17 O 1S 0.00584 0.00498 0.00557 -0.01118 -0.01073 42 1PX 0.00209 0.00062 -0.00308 0.01514 0.01528 43 1PY 0.00314 -0.00003 -0.00336 0.02100 0.02310 44 1PZ 0.00246 0.00400 -0.00121 -0.01425 -0.00818 45 18 O 1S -0.00316 -0.00131 -0.00013 0.00763 0.01233 46 1PX 0.01604 0.00862 0.02015 -0.01783 -0.02540 47 1PY 0.00728 0.00585 0.01191 -0.02142 -0.02550 48 1PZ -0.00152 -0.00163 -0.00989 -0.01057 -0.01695 49 19 S 1S 0.00990 0.00425 0.00800 0.00128 -0.00252 50 1PX -0.01543 -0.00937 -0.04045 -0.01446 -0.02326 51 1PY -0.01586 -0.01051 -0.02602 0.01574 0.02588 52 1PZ 0.02623 0.01336 0.04014 -0.01279 -0.02542 53 1D 0 -0.00418 -0.00305 -0.01320 0.00287 0.00309 54 1D+1 -0.00771 -0.00380 -0.00356 0.00878 0.01068 55 1D-1 -0.00214 -0.00075 -0.00121 0.00372 0.00656 56 1D+2 -0.00282 -0.00128 0.00236 0.01386 0.02832 57 1D-2 0.00598 0.00443 0.01013 -0.00657 -0.00508 11 12 13 14 15 11 1PY 0.94566 12 1PZ 0.00266 0.96000 13 4 C 1S 0.48531 0.02923 1.10263 14 1PX 0.10164 -0.05500 0.01783 0.97785 15 1PY -0.61693 -0.06003 0.01284 -0.00072 0.98107 16 1PZ -0.05850 0.63828 0.01250 -0.00234 0.00170 17 5 C 1S -0.00445 -0.00419 0.29935 -0.43781 0.19145 18 1PX -0.01527 -0.00646 0.45874 -0.50139 0.28087 19 1PY 0.01400 0.00253 -0.20106 0.27238 -0.01112 20 1PZ -0.00070 0.00611 0.04884 -0.11837 0.00078 21 6 C 1S -0.00489 0.00243 -0.00163 0.00341 -0.00067 22 1PX -0.01331 0.03995 -0.01700 0.01340 -0.02105 23 1PY -0.01924 0.01965 -0.00159 0.00993 0.00446 24 1PZ 0.01566 -0.32006 -0.00395 0.00378 -0.00158 25 7 H 1S -0.00696 0.04862 0.00175 0.00577 -0.00439 26 8 H 1S -0.03818 -0.00993 0.00695 -0.00606 -0.00279 27 9 H 1S 0.00383 0.00382 0.04459 0.00908 -0.06072 28 10 C 1S -0.16869 0.03268 -0.01127 -0.00322 0.02113 29 1PX 0.29114 -0.11496 0.02076 0.01468 -0.03068 30 1PY -0.03361 0.01493 -0.02027 0.00944 0.03369 31 1PZ 0.03711 0.15550 -0.00453 0.00187 -0.00415 32 11 C 1S -0.00962 -0.01640 0.24839 0.35248 0.25372 33 1PX 0.03390 -0.01719 -0.38342 -0.39361 -0.36968 34 1PY 0.01984 0.01954 -0.29494 -0.37107 -0.18671 35 1PZ -0.00752 -0.01286 -0.06126 -0.08493 -0.05200 36 12 H 1S 0.06071 0.00192 -0.01493 0.02636 -0.00228 37 13 H 1S 0.00288 -0.00138 0.04637 -0.05608 0.02593 38 14 H 1S 0.04933 0.02634 -0.01140 -0.02041 -0.00472 39 15 H 1S 0.00802 -0.05726 -0.01620 -0.02297 -0.02177 40 16 H 1S -0.01423 -0.01475 0.03846 0.00571 -0.05035 41 17 O 1S -0.00549 0.00990 0.01070 0.00652 0.01710 42 1PX 0.01086 -0.05035 0.06263 0.05693 0.04982 43 1PY -0.01071 0.00360 0.04149 0.03826 0.03883 44 1PZ -0.01893 0.03802 0.01220 0.00388 0.01346 45 18 O 1S -0.00122 -0.00449 -0.00279 -0.00362 -0.00411 46 1PX 0.01107 0.00082 -0.00271 -0.00046 0.00891 47 1PY 0.00481 0.00361 -0.00144 -0.00611 -0.00153 48 1PZ -0.00371 0.01683 0.00885 0.01162 0.00580 49 19 S 1S -0.01050 0.02859 -0.00263 0.00224 0.00449 50 1PX -0.00737 0.01719 0.02478 0.02442 0.00711 51 1PY 0.00588 -0.01030 -0.00053 0.01047 -0.00704 52 1PZ 0.01095 -0.01222 -0.00812 -0.00641 0.01497 53 1D 0 -0.00473 0.00900 0.00362 0.00347 -0.00097 54 1D+1 -0.00223 -0.00347 -0.00590 -0.00992 -0.01155 55 1D-1 -0.00805 0.01047 0.00331 0.00103 0.00283 56 1D+2 -0.00589 -0.00396 -0.01138 -0.01221 -0.00275 57 1D-2 0.00169 -0.00810 0.00829 0.00895 0.01168 16 17 18 19 20 16 1PZ 1.03890 17 5 C 1S -0.04596 1.10612 18 1PX -0.12772 -0.01199 0.96975 19 1PY -0.00130 0.07032 -0.00606 1.06337 20 1PZ 0.63913 0.00028 -0.00663 0.00486 0.98584 21 6 C 1S 0.00068 0.29190 -0.38422 -0.29916 -0.06235 22 1PX 0.00255 0.39787 -0.35826 -0.34639 -0.14212 23 1PY 0.00278 0.28622 -0.34985 -0.15945 -0.09446 24 1PZ -0.01825 0.06781 -0.14542 -0.09257 0.65129 25 7 H 1S -0.07101 0.00250 0.00360 -0.00130 -0.00211 26 8 H 1S -0.00096 0.04408 -0.04875 -0.03958 -0.00704 27 9 H 1S -0.00111 0.00955 0.00135 -0.00492 -0.00089 28 10 C 1S -0.00092 0.01990 0.02876 -0.01476 -0.00225 29 1PX 0.00200 -0.03542 -0.05024 0.02424 -0.00861 30 1PY 0.00609 0.01721 0.02311 -0.00967 -0.00187 31 1PZ -0.05109 -0.00253 -0.00371 0.00295 -0.00467 32 11 C 1S 0.03399 -0.02419 -0.02045 -0.00969 -0.01743 33 1PX -0.09333 0.01781 0.01422 -0.00602 -0.01961 34 1PY -0.04513 -0.00181 0.01877 -0.00863 0.02242 35 1PZ 0.14236 0.01501 0.01660 -0.00053 -0.00830 36 12 H 1S 0.00328 0.57006 -0.09490 0.79208 0.03317 37 13 H 1S -0.00598 -0.01889 0.01147 0.01450 0.00090 38 14 H 1S -0.01449 -0.01300 -0.01393 0.00986 0.02227 39 15 H 1S 0.02148 0.02431 0.03568 -0.00762 -0.05498 40 16 H 1S 0.02067 -0.00518 -0.00741 0.00370 0.00111 41 17 O 1S 0.02986 0.00782 0.00897 -0.00204 0.01404 42 1PX 0.02368 -0.02745 -0.02512 0.01499 -0.05509 43 1PY 0.01623 -0.00282 -0.00186 0.00224 -0.00764 44 1PZ 0.01002 0.01992 0.02112 -0.00664 0.03810 45 18 O 1S -0.00199 0.00073 0.00121 -0.00049 0.00011 46 1PX 0.01835 -0.00085 -0.00126 -0.00066 0.00122 47 1PY 0.01650 0.00349 0.00227 -0.00009 0.00979 48 1PZ -0.01122 0.00001 -0.00109 0.00066 0.00357 49 19 S 1S -0.00166 0.00536 0.00581 -0.00379 0.01008 50 1PX -0.02825 -0.00426 -0.00713 0.00519 -0.00238 51 1PY -0.04800 -0.00562 -0.00532 -0.00109 -0.00787 52 1PZ 0.04477 -0.00337 -0.00302 -0.00045 -0.00522 53 1D 0 -0.01111 0.00157 0.00127 0.00018 0.00193 54 1D+1 -0.00559 0.00042 0.00138 -0.00041 -0.00102 55 1D-1 0.00361 0.00309 0.00331 -0.00079 0.00568 56 1D+2 0.00403 0.00411 0.00525 -0.00238 0.00333 57 1D-2 0.01438 -0.00077 -0.00137 0.00084 -0.00160 21 22 23 24 25 21 6 C 1S 1.10530 22 1PX -0.06590 1.05163 23 1PY 0.02613 -0.03369 0.99162 24 1PZ -0.00532 0.00172 -0.00623 1.01818 25 7 H 1S -0.00118 -0.00688 -0.00288 0.04619 0.79085 26 8 H 1S -0.01884 -0.00504 0.02089 0.00007 0.00220 27 9 H 1S 0.04391 0.00969 -0.06286 -0.00388 0.00245 28 10 C 1S 0.00447 0.00235 0.00137 0.00144 0.50181 29 1PX -0.00736 -0.00145 0.00172 -0.00126 0.17472 30 1PY 0.00572 0.00306 -0.00084 0.00015 -0.02301 31 1PZ -0.00189 -0.00570 -0.00353 0.03354 0.80538 32 11 C 1S 0.02551 0.03259 0.02122 0.01035 0.00635 33 1PX -0.03084 -0.03715 -0.02827 0.00191 0.00889 34 1PY -0.01887 -0.02609 -0.01690 -0.00664 -0.01050 35 1PZ -0.00741 -0.00779 -0.00510 -0.01727 -0.00424 36 12 H 1S -0.01689 -0.01610 -0.00936 -0.00401 0.00070 37 13 H 1S 0.57123 -0.72896 0.31740 -0.06645 0.00089 38 14 H 1S 0.00249 0.00340 0.00040 0.00021 -0.00154 39 15 H 1S -0.00476 -0.00622 -0.00400 -0.00332 0.01777 40 16 H 1S -0.00058 0.00103 -0.00033 -0.01544 0.05016 41 17 O 1S -0.00043 -0.00029 0.00076 -0.00770 -0.00334 42 1PX 0.00905 0.01173 0.00799 0.00284 -0.00115 43 1PY 0.00434 0.00469 0.00336 0.00274 -0.00169 44 1PZ -0.00242 -0.00461 -0.00160 -0.00040 -0.02342 45 18 O 1S -0.00018 -0.00048 -0.00040 -0.00010 -0.00887 46 1PX -0.00026 0.00202 0.00189 -0.01239 0.02927 47 1PY -0.00195 -0.00106 0.00008 -0.00948 -0.00576 48 1PZ 0.00053 -0.00030 -0.00027 0.00928 0.02538 49 19 S 1S -0.00047 -0.00053 -0.00003 -0.00060 0.02606 50 1PX 0.00166 -0.00085 -0.00120 0.02571 0.02443 51 1PY 0.00222 0.00035 -0.00111 0.02094 0.00616 52 1PZ 0.00015 0.00474 0.00385 -0.02808 0.02625 53 1D 0 0.00000 -0.00137 -0.00109 0.00870 0.02400 54 1D+1 -0.00065 -0.00141 -0.00102 0.00124 -0.03361 55 1D-1 -0.00019 -0.00068 -0.00028 -0.00048 -0.01473 56 1D+2 -0.00055 -0.00106 -0.00086 -0.00283 -0.01589 57 1D-2 0.00065 0.00189 0.00158 -0.00597 -0.01041 26 27 28 29 30 26 8 H 1S 0.85412 27 9 H 1S -0.01344 0.84641 28 10 C 1S -0.00763 -0.01358 1.13563 29 1PX 0.01332 0.01482 0.06568 1.09588 30 1PY -0.00454 -0.00924 0.00958 0.04427 1.17207 31 1PZ 0.00298 0.00420 -0.00946 -0.00408 0.02102 32 11 C 1S 0.00578 -0.00696 -0.02815 -0.01519 -0.02484 33 1PX -0.00862 0.01153 -0.01599 -0.05256 -0.01250 34 1PY -0.00464 0.00860 0.01967 0.00657 0.00931 35 1PZ -0.00054 -0.00024 0.02235 0.03543 0.02724 36 12 H 1S -0.01330 0.00970 -0.00846 0.01266 -0.00844 37 13 H 1S -0.01261 -0.01220 0.00549 -0.00943 0.00273 38 14 H 1S -0.00032 0.00748 0.00662 -0.00100 -0.00245 39 15 H 1S -0.00014 0.00074 0.00413 0.00261 0.01034 40 16 H 1S -0.00364 0.02113 0.50758 0.02818 -0.76868 41 17 O 1S 0.00115 -0.00136 0.01856 0.03206 0.00346 42 1PX 0.00095 0.00027 0.02213 0.02376 0.00251 43 1PY 0.00031 -0.00078 0.03383 0.05003 0.07154 44 1PZ -0.00006 -0.00322 -0.01648 -0.02390 -0.03039 45 18 O 1S -0.00074 -0.00014 0.00163 -0.00898 0.00091 46 1PX 0.00400 0.00212 0.11023 0.14957 0.12775 47 1PY 0.00190 0.00027 0.06192 0.06282 0.02635 48 1PZ -0.00044 -0.00102 -0.07489 -0.07063 -0.06825 49 19 S 1S 0.00156 0.00000 0.07636 0.14097 0.11720 50 1PX -0.00338 -0.00310 -0.28280 -0.31846 -0.31649 51 1PY -0.00345 0.00077 -0.17594 -0.25019 -0.09277 52 1PZ 0.00628 0.00340 0.22578 0.33487 0.26432 53 1D 0 -0.00129 -0.00061 -0.05930 -0.07518 -0.05009 54 1D+1 -0.00156 -0.00053 -0.04614 -0.07664 -0.06914 55 1D-1 -0.00054 -0.00116 -0.02588 -0.04450 -0.02110 56 1D+2 -0.00096 -0.00006 0.03963 0.02502 0.08143 57 1D-2 0.00133 -0.00004 0.07591 0.10210 0.06488 31 32 33 34 35 31 1PZ 1.20835 32 11 C 1S 0.01843 1.09791 33 1PX 0.02462 -0.04002 0.88605 34 1PY -0.02076 0.06971 0.00391 1.04870 35 1PZ -0.03416 0.08559 0.13533 -0.09011 0.98809 36 12 H 1S 0.00241 -0.01442 0.01260 0.01333 0.00346 37 13 H 1S -0.00116 -0.00833 0.00925 0.00781 0.00359 38 14 H 1S -0.00202 0.52439 -0.15910 0.77558 -0.22954 39 15 H 1S 0.00603 0.53387 0.33154 -0.06267 0.74791 40 16 H 1S -0.30902 0.00675 -0.00393 0.00134 0.00306 41 17 O 1S -0.02328 0.07886 0.20733 -0.09934 -0.18935 42 1PX -0.01678 -0.27542 -0.29210 0.21767 0.40097 43 1PY -0.02695 0.07626 0.14588 0.06618 -0.11939 44 1PZ -0.00605 0.25442 0.45253 -0.20533 -0.30489 45 18 O 1S -0.02189 -0.00185 -0.00536 0.00165 0.00573 46 1PX -0.05640 0.01402 0.01026 0.00334 -0.01211 47 1PY -0.05158 0.00850 0.04573 -0.03654 -0.04030 48 1PZ 0.06578 0.00881 0.02901 -0.01095 -0.02530 49 19 S 1S -0.07845 0.05014 0.07579 -0.02434 -0.07923 50 1PX 0.27558 -0.01107 0.01217 -0.01423 -0.00275 51 1PY 0.17755 0.02410 -0.04473 0.05320 0.01302 52 1PZ -0.12727 -0.02339 -0.04502 0.02074 0.02330 53 1D 0 0.08061 0.00761 0.02338 -0.01562 -0.01348 54 1D+1 -0.00336 -0.00644 -0.01739 0.01167 0.01773 55 1D-1 0.00254 0.01526 0.04274 -0.02752 -0.03333 56 1D+2 -0.04427 0.00339 0.01195 -0.00839 -0.00699 57 1D-2 -0.08079 -0.00810 0.00342 -0.00372 -0.00065 36 37 38 39 40 36 12 H 1S 0.85109 37 13 H 1S -0.01304 0.84914 38 14 H 1S 0.02139 -0.00246 0.84541 39 15 H 1S 0.00440 0.00478 0.00381 0.86159 40 16 H 1S 0.00677 0.00009 0.00793 -0.00162 0.81136 41 17 O 1S 0.00016 0.00119 -0.01202 0.02425 0.01500 42 1PX -0.00488 -0.00623 -0.00030 -0.03257 0.00923 43 1PY -0.00385 -0.00138 -0.00191 -0.00186 -0.04606 44 1PZ 0.00145 0.00376 -0.00308 -0.08060 0.02318 45 18 O 1S 0.00017 0.00040 0.00220 0.00794 0.00816 46 1PX -0.00118 -0.00073 0.01449 -0.02497 -0.03024 47 1PY 0.00096 0.00061 -0.03629 0.01252 0.02981 48 1PZ 0.00017 -0.00034 -0.00869 -0.00564 -0.00655 49 19 S 1S -0.00088 0.00087 0.01590 -0.00660 -0.00982 50 1PX 0.00172 -0.00125 -0.04320 -0.00527 0.00135 51 1PY -0.00043 -0.00096 0.09176 -0.00948 -0.05312 52 1PZ -0.00258 -0.00143 0.02632 -0.02620 -0.02243 53 1D 0 0.00049 0.00033 -0.01945 0.01234 -0.01537 54 1D+1 0.00078 0.00069 0.00641 0.01457 0.02610 55 1D-1 0.00004 0.00071 -0.01630 -0.00683 0.00077 56 1D+2 -0.00061 0.00111 -0.00878 0.01210 -0.02512 57 1D-2 -0.00103 -0.00055 -0.02120 0.00066 0.01077 41 42 43 44 45 41 17 O 1S 1.86897 42 1PX 0.09434 1.59190 43 1PY 0.10907 0.19951 1.50867 44 1PZ -0.18404 0.24430 0.01463 1.58924 45 18 O 1S 0.01654 -0.04123 -0.03419 -0.04184 1.88506 46 1PX 0.00441 0.07759 -0.07715 0.12415 0.19937 47 1PY -0.10878 -0.08415 0.19463 -0.10118 -0.00173 48 1PZ -0.03915 0.07755 0.08549 0.01778 0.18235 49 19 S 1S 0.00006 0.10887 -0.14292 0.02442 0.08124 50 1PX -0.09597 0.11339 0.35702 -0.00385 0.25961 51 1PY 0.24760 0.26553 -0.57247 0.15435 0.00322 52 1PZ 0.01163 0.05537 -0.07962 0.24827 0.24153 53 1D 0 -0.03657 -0.05051 0.13900 -0.06747 0.00817 54 1D+1 0.02239 -0.07730 -0.06949 -0.09110 0.06315 55 1D-1 -0.04556 -0.00353 0.07566 0.07740 -0.00423 56 1D+2 -0.02411 -0.14660 0.04107 -0.07270 0.03435 57 1D-2 -0.03631 0.02775 0.24473 -0.03872 -0.00567 46 47 48 49 50 46 1PX 1.49445 47 1PY 0.03492 1.70009 48 1PZ -0.21688 -0.00016 1.62400 49 19 S 1S -0.23667 0.03812 -0.09096 1.83799 50 1PX -0.16234 -0.03234 -0.55052 0.03652 0.77488 51 1PY -0.05812 0.52760 -0.02620 -0.09391 0.01814 52 1PZ -0.63126 0.01031 -0.23601 -0.32989 -0.11620 53 1D 0 -0.22977 0.04129 0.22417 0.06601 0.04459 54 1D+1 -0.20408 -0.03628 -0.13667 -0.04727 0.11656 55 1D-1 0.00008 0.18394 0.04367 0.03779 0.03020 56 1D+2 0.01577 0.06641 -0.23057 -0.04198 0.05312 57 1D-2 0.03672 0.31420 0.00576 0.02112 -0.02365 51 52 53 54 55 51 1PY 0.76268 52 1PZ 0.05067 1.04887 53 1D 0 -0.03622 -0.03768 0.08569 54 1D+1 0.04583 0.11993 0.01050 0.07034 55 1D-1 0.04751 -0.04783 0.01966 -0.01271 0.03364 56 1D+2 -0.04937 0.08563 -0.02471 0.02614 -0.00404 57 1D-2 -0.04474 0.02234 0.01153 -0.03014 0.03492 56 57 56 1D+2 0.06081 57 1D-2 0.02427 0.10477 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10525 2 1PX 0.00000 1.02441 3 1PY 0.00000 0.00000 1.00302 4 1PZ 0.00000 0.00000 0.00000 0.97848 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10881 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 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 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98438 7 1PY 0.00000 1.07204 8 1PZ 0.00000 0.00000 1.04234 9 3 C 1S 0.00000 0.00000 0.00000 1.07996 10 1PX 0.00000 0.00000 0.00000 0.00000 0.91868 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 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 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.94566 12 1PZ 0.00000 0.96000 13 4 C 1S 0.00000 0.00000 1.10263 14 1PX 0.00000 0.00000 0.00000 0.97785 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98107 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 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 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.03890 17 5 C 1S 0.00000 1.10612 18 1PX 0.00000 0.00000 0.96975 19 1PY 0.00000 0.00000 0.00000 1.06337 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.98584 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 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 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10530 22 1PX 0.00000 1.05163 23 1PY 0.00000 0.00000 0.99162 24 1PZ 0.00000 0.00000 0.00000 1.01818 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.79085 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 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 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85412 27 9 H 1S 0.00000 0.84641 28 10 C 1S 0.00000 0.00000 1.13563 29 1PX 0.00000 0.00000 0.00000 1.09588 30 1PY 0.00000 0.00000 0.00000 0.00000 1.17207 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 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 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.20835 32 11 C 1S 0.00000 1.09791 33 1PX 0.00000 0.00000 0.88605 34 1PY 0.00000 0.00000 0.00000 1.04870 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.98809 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 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 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85109 37 13 H 1S 0.00000 0.84914 38 14 H 1S 0.00000 0.00000 0.84541 39 15 H 1S 0.00000 0.00000 0.00000 0.86159 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.81136 41 17 O 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 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 O 1S 1.86897 42 1PX 0.00000 1.59190 43 1PY 0.00000 0.00000 1.50867 44 1PZ 0.00000 0.00000 0.00000 1.58924 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.88506 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 1.49445 47 1PY 0.00000 1.70009 48 1PZ 0.00000 0.00000 1.62400 49 19 S 1S 0.00000 0.00000 0.00000 1.83799 50 1PX 0.00000 0.00000 0.00000 0.00000 0.77488 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 0.76268 52 1PZ 0.00000 1.04887 53 1D 0 0.00000 0.00000 0.08569 54 1D+1 0.00000 0.00000 0.00000 0.07034 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.03364 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1D+2 0.06081 57 1D-2 0.00000 0.10477 Gross orbital populations: 1 1 1 C 1S 1.10525 2 1PX 1.02441 3 1PY 1.00302 4 1PZ 0.97848 5 2 C 1S 1.10881 6 1PX 0.98438 7 1PY 1.07204 8 1PZ 1.04234 9 3 C 1S 1.07996 10 1PX 0.91868 11 1PY 0.94566 12 1PZ 0.96000 13 4 C 1S 1.10263 14 1PX 0.97785 15 1PY 0.98107 16 1PZ 1.03890 17 5 C 1S 1.10612 18 1PX 0.96975 19 1PY 1.06337 20 1PZ 0.98584 21 6 C 1S 1.10530 22 1PX 1.05163 23 1PY 0.99162 24 1PZ 1.01818 25 7 H 1S 0.79085 26 8 H 1S 0.85412 27 9 H 1S 0.84641 28 10 C 1S 1.13563 29 1PX 1.09588 30 1PY 1.17207 31 1PZ 1.20835 32 11 C 1S 1.09791 33 1PX 0.88605 34 1PY 1.04870 35 1PZ 0.98809 36 12 H 1S 0.85109 37 13 H 1S 0.84914 38 14 H 1S 0.84541 39 15 H 1S 0.86159 40 16 H 1S 0.81136 41 17 O 1S 1.86897 42 1PX 1.59190 43 1PY 1.50867 44 1PZ 1.58924 45 18 O 1S 1.88506 46 1PX 1.49445 47 1PY 1.70009 48 1PZ 1.62400 49 19 S 1S 1.83799 50 1PX 0.77488 51 1PY 0.76268 52 1PZ 1.04887 53 1D 0 0.08569 54 1D+1 0.07034 55 1D-1 0.03364 56 1D+2 0.06081 57 1D-2 0.10477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111165 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207571 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904296 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100448 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125089 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166729 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 O 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.790846 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854124 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846410 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611929 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020751 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851092 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 O 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849141 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845413 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861592 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.811363 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.558772 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.703600 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 O 0.000000 19 S 4.779672 Mulliken charges: 1 1 C -0.111165 2 C -0.207571 3 C 0.095704 4 C -0.100448 5 C -0.125089 6 C -0.166729 7 H 0.209154 8 H 0.145876 9 H 0.153590 10 C -0.611929 11 C -0.020751 12 H 0.148908 13 H 0.150859 14 H 0.154587 15 H 0.138408 16 H 0.188637 17 O -0.558772 18 O -0.703600 19 S 1.220328 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034712 2 C -0.053981 3 C 0.095704 4 C -0.100448 5 C 0.023819 6 C -0.015870 10 C -0.214138 11 C 0.272244 17 O -0.558772 18 O -0.703600 19 S 1.220328 APT charges: 1 1 C -0.104371 2 C -0.271620 3 C 0.210356 4 C -0.146036 5 C -0.105654 6 C -0.263745 7 H 0.207814 8 H 0.181977 9 H 0.180917 10 C -0.821013 11 C 0.101579 12 H 0.173438 13 H 0.194149 14 H 0.129602 15 H 0.108384 16 H 0.214067 17 O -0.760355 18 O -0.817151 19 S 1.587639 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077605 2 C -0.090703 3 C 0.210356 4 C -0.146036 5 C 0.067784 6 C -0.069596 10 C -0.399133 11 C 0.339566 17 O -0.760355 18 O -0.817151 19 S 1.587639 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9710 Y= -0.9225 Z= -0.8334 Tot= 4.1610 N-N= 3.411014076305D+02 E-N=-6.104202331961D+02 KE=-3.436854430404D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160764 -0.937693 2 O -1.111256 -1.081564 3 O -1.070997 -0.934221 4 O -1.003812 -0.991755 5 O -0.982883 -0.937140 6 O -0.916735 -0.877254 7 O -0.870011 -0.845267 8 O -0.806939 -0.725395 9 O -0.787875 -0.763326 10 O -0.716398 -0.688446 11 O -0.653326 -0.584970 12 O -0.620930 -0.557313 13 O -0.609315 -0.553368 14 O -0.586250 -0.580612 15 O -0.563402 -0.506739 16 O -0.544225 -0.499023 17 O -0.535620 -0.487194 18 O -0.528073 -0.496034 19 O -0.518416 -0.443233 20 O -0.494421 -0.437672 21 O -0.475219 -0.434418 22 O -0.468360 -0.425742 23 O -0.454667 -0.354934 24 O -0.449176 -0.417584 25 O -0.406902 -0.288814 26 O -0.399295 -0.284460 27 O -0.365654 -0.389272 28 O -0.358149 -0.384337 29 O -0.326919 -0.276492 30 V -0.004159 -0.254708 31 V -0.001277 -0.276140 32 V 0.010797 -0.144342 33 V 0.030057 -0.154861 34 V 0.044750 -0.118399 35 V 0.083889 -0.235323 36 V 0.111884 -0.148610 37 V 0.123870 -0.198456 38 V 0.133841 -0.196888 39 V 0.157425 -0.230061 40 V 0.164691 -0.216538 41 V 0.169259 -0.171511 42 V 0.174054 -0.205549 43 V 0.176357 -0.223964 44 V 0.182993 -0.226142 45 V 0.190643 -0.240623 46 V 0.195708 -0.245621 47 V 0.199527 -0.257240 48 V 0.204694 -0.250312 49 V 0.207690 -0.124600 50 V 0.209738 -0.209614 51 V 0.213658 -0.151456 52 V 0.215525 -0.228912 53 V 0.218250 -0.228645 54 V 0.221876 -0.191962 55 V 0.229608 -0.122922 56 V 0.233627 -0.106217 57 V 0.265498 -0.030358 Total kinetic energy from orbitals=-3.436854430404D+01 Exact polarizability: 142.009 -3.481 102.856 8.203 -0.305 38.572 Approx polarizability: 106.382 -5.823 95.495 10.282 -0.282 30.852 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 --- -2.0566 -1.0966 -0.5006 0.0961 0.4611 0.8746 Low frequencies --- 46.0209 115.6650 147.1254 Diagonal vibrational polarizability: 36.9084725 35.4360344 54.3612954 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 -- 46.0209 115.6650 147.1254 Red. masses -- 5.4243 4.9205 3.6133 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5107 3.4693 5.3420 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.11 -0.06 -0.05 0.21 0.00 0.04 0.03 2 6 -0.03 0.01 -0.05 -0.04 -0.02 0.16 -0.04 -0.02 0.16 3 6 0.00 -0.02 -0.13 -0.02 0.00 -0.06 0.00 -0.06 0.09 4 6 0.02 -0.02 -0.06 -0.02 0.00 -0.14 0.04 -0.05 0.08 5 6 0.01 0.00 0.10 -0.02 -0.01 -0.20 0.09 0.01 -0.10 6 6 -0.02 0.02 0.19 -0.04 -0.03 -0.03 0.07 0.06 -0.17 7 1 -0.06 -0.34 -0.25 0.00 -0.20 -0.19 0.10 -0.26 -0.12 8 1 -0.06 0.04 0.17 -0.08 -0.07 0.42 -0.03 0.07 0.05 9 1 -0.05 0.01 -0.11 -0.05 -0.03 0.31 -0.10 -0.03 0.28 10 6 -0.01 -0.09 -0.25 -0.01 -0.01 -0.18 0.01 -0.09 -0.09 11 6 0.02 -0.01 -0.14 -0.06 0.03 0.01 0.07 -0.10 0.16 12 1 0.03 0.00 0.16 -0.02 0.00 -0.36 0.15 0.02 -0.19 13 1 -0.02 0.04 0.32 -0.04 -0.04 -0.06 0.11 0.11 -0.36 14 1 0.01 -0.02 -0.20 -0.06 0.03 0.00 0.09 -0.04 0.39 15 1 0.05 0.05 -0.15 -0.23 0.03 0.08 0.17 -0.32 0.11 16 1 -0.05 -0.01 -0.49 -0.02 0.05 -0.36 -0.03 -0.03 -0.27 17 8 0.01 -0.05 -0.15 0.13 0.12 0.19 -0.08 -0.01 -0.04 18 8 -0.14 0.12 0.29 0.03 -0.20 0.00 -0.09 0.17 0.02 19 16 0.09 0.01 0.04 0.04 0.08 -0.01 -0.02 0.02 -0.05 4 5 6 A A A Frequencies -- 236.6812 270.8026 296.5546 Red. masses -- 3.8986 4.8860 5.1588 Frc consts -- 0.1287 0.2111 0.2673 IR Inten -- 13.4531 3.2010 19.9492 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.12 0.09 -0.06 0.08 0.01 0.02 -0.05 2 6 0.07 0.00 0.13 0.12 -0.03 -0.10 -0.02 -0.04 0.01 3 6 0.04 0.05 0.15 0.05 0.03 -0.05 0.02 -0.09 0.02 4 6 0.02 0.04 0.14 0.08 0.03 -0.06 0.11 -0.08 -0.03 5 6 -0.01 -0.01 0.13 0.08 0.00 -0.10 0.11 -0.05 0.05 6 6 0.05 -0.04 -0.11 0.09 -0.06 0.09 0.08 0.02 0.03 7 1 0.14 -0.24 -0.12 0.04 0.37 0.13 -0.03 -0.29 0.00 8 1 0.13 -0.05 -0.31 0.08 -0.07 0.20 -0.01 0.07 -0.13 9 1 0.10 0.00 0.24 0.17 -0.02 -0.20 -0.07 -0.05 0.03 10 6 0.02 -0.02 -0.08 0.01 0.06 0.10 -0.03 -0.17 0.01 11 6 -0.02 0.13 -0.09 0.09 0.00 0.07 -0.03 0.12 -0.13 12 1 -0.07 -0.03 0.23 0.05 0.00 -0.21 0.15 -0.04 0.10 13 1 0.05 -0.06 -0.29 0.06 -0.09 0.22 0.10 0.07 0.06 14 1 -0.11 0.06 -0.31 0.12 0.06 0.29 -0.19 0.02 -0.46 15 1 0.05 0.37 -0.12 0.13 -0.21 0.06 -0.17 0.49 -0.05 16 1 -0.05 0.04 -0.27 0.07 -0.04 0.41 -0.04 -0.13 -0.10 17 8 -0.04 0.02 -0.07 0.04 0.10 -0.04 0.21 0.13 0.16 18 8 -0.11 -0.21 0.07 -0.29 -0.10 0.12 -0.07 0.19 -0.08 19 16 -0.02 0.05 -0.03 -0.12 0.01 -0.08 -0.15 -0.06 0.01 7 8 9 A A A Frequencies -- 341.1091 351.3938 431.1471 Red. masses -- 3.8804 4.5243 3.4636 Frc consts -- 0.2660 0.3291 0.3793 IR Inten -- 7.6090 13.0959 39.4044 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 0.07 -0.01 -0.07 -0.08 -0.01 0.06 0.07 2 6 0.16 0.08 -0.07 0.00 0.02 0.15 0.00 0.03 -0.08 3 6 0.06 0.18 0.01 -0.04 0.11 -0.04 0.04 -0.05 0.07 4 6 -0.03 0.16 0.05 -0.06 0.11 -0.06 -0.05 -0.07 0.14 5 6 -0.07 0.05 -0.10 -0.14 0.00 0.15 -0.01 0.01 -0.05 6 6 0.00 -0.07 0.01 -0.07 -0.07 -0.07 -0.04 0.07 -0.03 7 1 -0.06 -0.42 -0.12 -0.03 0.30 -0.03 0.23 0.31 0.00 8 1 0.15 -0.15 0.19 0.04 -0.11 -0.19 -0.02 0.05 0.17 9 1 0.29 0.10 -0.20 0.05 0.01 0.42 -0.03 0.04 -0.30 10 6 -0.03 -0.08 -0.09 -0.03 0.12 -0.05 0.10 0.02 0.00 11 6 0.01 0.11 0.07 0.08 -0.06 0.02 -0.13 0.03 -0.01 12 1 -0.16 0.05 -0.26 -0.26 -0.03 0.40 0.08 0.03 -0.21 13 1 -0.04 -0.17 0.02 -0.08 -0.12 -0.16 -0.02 0.07 -0.12 14 1 0.13 0.10 -0.01 0.23 -0.01 0.12 -0.20 -0.08 -0.41 15 1 0.01 0.12 0.07 -0.01 -0.23 0.06 -0.18 0.41 0.01 16 1 -0.23 0.00 -0.37 -0.11 0.05 0.15 0.09 -0.06 0.27 17 8 -0.08 -0.11 0.07 0.19 0.00 0.09 -0.03 -0.10 0.15 18 8 0.02 0.07 -0.05 -0.08 0.11 0.05 -0.08 0.03 0.06 19 16 -0.05 -0.11 0.03 0.06 -0.11 -0.11 0.09 -0.03 -0.13 10 11 12 A A A Frequencies -- 445.6420 468.5993 558.3200 Red. masses -- 3.0394 3.5936 4.0360 Frc consts -- 0.3556 0.4649 0.7412 IR Inten -- 9.9409 0.2456 5.8598 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.13 -0.14 -0.10 0.14 -0.03 -0.09 -0.10 2 6 -0.04 0.03 -0.02 -0.08 -0.01 -0.14 -0.09 -0.15 0.06 3 6 -0.06 0.01 0.26 -0.10 0.02 0.02 -0.15 0.01 -0.09 4 6 -0.02 0.02 0.06 0.05 0.03 0.22 0.08 0.04 0.07 5 6 -0.03 -0.03 -0.15 0.01 -0.08 0.04 0.13 0.05 -0.07 6 6 -0.08 -0.04 0.16 0.01 -0.07 -0.14 0.19 -0.07 0.11 7 1 0.17 -0.21 -0.05 -0.11 0.06 0.00 -0.20 0.34 -0.05 8 1 0.00 -0.02 -0.42 -0.19 -0.10 0.43 -0.11 0.07 -0.28 9 1 0.01 0.04 -0.21 0.02 0.02 -0.43 -0.04 -0.15 0.26 10 6 -0.02 0.00 0.01 -0.09 0.06 -0.01 -0.12 0.15 -0.10 11 6 0.06 -0.04 -0.02 0.13 0.03 -0.01 0.03 0.11 0.06 12 1 -0.01 -0.01 -0.49 -0.05 -0.08 -0.04 0.08 0.04 -0.24 13 1 -0.11 -0.05 0.42 0.08 0.02 -0.45 0.18 -0.02 0.30 14 1 0.07 -0.02 0.05 0.03 0.00 -0.08 0.02 0.04 -0.22 15 1 0.08 -0.11 -0.03 0.27 0.15 -0.07 0.05 0.36 0.05 16 1 -0.11 0.07 -0.21 -0.07 0.07 -0.02 -0.07 0.09 0.07 17 8 0.10 0.04 -0.03 0.11 0.07 -0.08 -0.08 -0.13 0.07 18 8 0.00 0.01 0.01 0.03 0.01 -0.01 0.02 0.02 0.00 19 16 0.04 0.01 -0.03 0.01 0.00 0.02 0.02 0.01 -0.01 13 14 15 A A A Frequencies -- 578.4827 643.5074 692.1992 Red. masses -- 5.4950 7.7046 4.5213 Frc consts -- 1.0834 1.8798 1.2764 IR Inten -- 5.6384 72.1750 23.6758 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.02 -0.08 0.05 0.03 -0.03 0.09 0.08 -0.03 2 6 -0.08 0.25 0.06 0.00 -0.06 0.05 0.06 0.02 0.08 3 6 0.14 0.02 -0.13 0.00 -0.02 -0.10 0.08 -0.01 -0.21 4 6 0.18 0.03 -0.01 -0.05 -0.04 0.16 -0.06 -0.06 0.28 5 6 0.05 -0.28 -0.05 0.00 0.03 -0.05 -0.05 -0.04 -0.06 6 6 -0.17 -0.06 0.01 0.00 0.03 0.05 -0.14 0.04 0.05 7 1 0.04 0.10 0.06 -0.12 0.20 -0.01 -0.14 0.22 -0.03 8 1 -0.11 -0.15 -0.10 0.04 0.07 -0.17 0.16 -0.01 -0.18 9 1 -0.11 0.22 0.33 -0.05 -0.07 0.15 -0.03 0.00 0.30 10 6 0.09 -0.11 0.04 0.02 0.01 -0.08 0.08 0.10 -0.11 11 6 0.09 0.19 0.11 -0.13 0.11 0.06 0.06 -0.14 -0.04 12 1 0.01 -0.27 0.00 0.06 0.05 -0.32 0.07 0.00 -0.50 13 1 -0.09 0.15 0.20 -0.01 -0.01 0.08 -0.16 -0.02 0.03 14 1 0.09 0.17 0.03 -0.46 0.12 0.31 -0.07 -0.20 -0.21 15 1 0.15 0.26 0.07 0.01 0.09 0.00 0.21 0.08 -0.10 16 1 0.11 -0.16 0.24 -0.03 -0.09 0.17 0.25 0.04 0.05 17 8 -0.09 -0.02 0.01 -0.13 0.44 -0.12 0.12 -0.06 -0.03 18 8 -0.01 -0.01 0.01 0.07 -0.02 0.05 -0.01 0.00 -0.03 19 16 0.02 0.00 -0.02 0.09 -0.25 0.01 -0.10 0.03 0.07 16 17 18 A A A Frequencies -- 742.8530 798.3990 831.0114 Red. masses -- 4.8023 1.2224 5.2342 Frc consts -- 1.5614 0.4591 2.1297 IR Inten -- 26.7700 49.9662 8.1594 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.03 -0.02 -0.01 0.06 -0.22 -0.17 -0.06 2 6 -0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 0.27 -0.01 3 6 0.01 -0.03 0.14 0.01 0.00 -0.02 0.10 0.08 -0.06 4 6 0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 -0.02 0.08 5 6 0.08 -0.12 0.03 0.00 0.00 0.05 0.06 0.15 0.03 6 6 -0.01 0.01 -0.01 0.01 -0.01 0.06 0.27 -0.12 0.04 7 1 0.25 0.05 -0.16 -0.04 0.15 0.00 0.09 -0.19 0.03 8 1 -0.02 0.01 -0.08 0.06 0.03 -0.54 -0.23 -0.13 0.05 9 1 0.01 0.06 -0.35 0.06 0.04 -0.40 0.12 0.25 0.28 10 6 0.20 0.37 -0.16 -0.01 -0.05 -0.03 0.11 0.00 0.05 11 6 -0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.14 -0.19 -0.09 12 1 0.14 -0.11 0.14 0.03 0.02 -0.34 -0.02 0.14 -0.22 13 1 0.07 0.15 -0.11 0.08 0.04 -0.55 0.31 0.02 0.02 14 1 -0.02 0.02 0.08 0.07 0.05 0.08 -0.21 -0.18 -0.04 15 1 -0.13 -0.08 0.04 -0.05 -0.10 0.01 -0.20 -0.20 -0.05 16 1 0.20 0.39 -0.39 0.01 -0.11 0.18 0.07 0.05 -0.12 17 8 -0.06 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 18 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 19 16 -0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 -0.01 0.00 19 20 21 A A A Frequencies -- 862.7622 881.2968 902.3555 Red. masses -- 1.7941 2.9504 1.4699 Frc consts -- 0.7868 1.3501 0.7052 IR Inten -- 82.8407 5.0231 11.7164 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.02 -0.09 -0.02 -0.02 0.03 0.02 -0.06 2 6 0.01 -0.01 -0.03 -0.06 -0.14 -0.06 0.03 0.01 -0.09 3 6 0.00 0.03 -0.08 0.01 -0.10 -0.04 -0.02 0.00 0.07 4 6 0.02 -0.03 -0.01 -0.06 0.07 0.00 0.02 0.00 -0.02 5 6 0.02 -0.07 0.03 -0.08 0.16 0.04 0.02 -0.05 0.10 6 6 -0.03 0.02 0.05 -0.02 -0.01 0.03 -0.01 0.00 0.04 7 1 -0.21 -0.51 0.11 0.24 -0.27 0.02 0.08 0.19 -0.05 8 1 0.05 0.03 -0.15 -0.18 0.09 0.04 -0.01 -0.03 0.41 9 1 -0.01 -0.02 0.19 -0.23 -0.17 0.21 -0.06 -0.03 0.54 10 6 -0.05 0.09 0.17 0.22 -0.02 0.06 -0.04 -0.01 -0.06 11 6 -0.01 -0.02 0.02 0.08 0.15 0.02 -0.03 0.02 -0.04 12 1 0.11 -0.04 -0.25 -0.18 0.15 -0.27 0.11 -0.01 -0.53 13 1 0.03 0.07 -0.35 -0.03 -0.07 -0.20 0.04 0.05 -0.24 14 1 -0.08 -0.05 -0.07 0.30 0.19 0.10 0.09 0.07 0.13 15 1 -0.03 0.07 0.03 0.10 0.00 0.01 -0.09 -0.18 0.00 16 1 -0.07 0.29 -0.49 0.42 0.06 -0.17 -0.11 -0.07 0.13 17 8 -0.01 0.00 0.01 0.02 -0.02 -0.01 -0.01 -0.01 0.01 18 8 -0.04 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 19 16 0.03 -0.01 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.01 22 23 24 A A A Frequencies -- 949.1370 971.6127 984.8552 Red. masses -- 1.5610 1.7185 1.7034 Frc consts -- 0.8285 0.9558 0.9735 IR Inten -- 8.7950 6.7469 0.6994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.05 0.01 -0.01 -0.09 0.02 0.02 -0.14 2 6 0.00 0.02 -0.11 -0.02 0.00 0.08 -0.01 -0.01 0.08 3 6 0.00 0.01 0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 4 6 0.01 -0.01 -0.04 0.01 -0.01 -0.11 -0.01 0.00 0.05 5 6 -0.02 0.04 -0.08 -0.05 0.04 0.09 0.02 0.00 -0.10 6 6 -0.01 0.00 0.09 -0.01 0.01 0.00 -0.01 -0.01 0.15 7 1 0.17 0.11 -0.05 0.01 0.00 0.00 -0.07 -0.03 0.02 8 1 0.03 0.00 -0.24 -0.05 -0.05 0.43 -0.07 -0.03 0.55 9 1 -0.03 -0.02 0.47 0.07 0.03 -0.35 0.02 0.02 -0.28 10 6 0.01 -0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 0.01 11 6 0.05 -0.06 0.07 0.08 -0.08 0.10 -0.03 0.02 -0.03 12 1 -0.08 0.01 0.38 0.01 0.06 -0.40 -0.04 -0.03 0.40 13 1 0.03 -0.02 -0.46 -0.04 -0.07 -0.03 0.08 0.06 -0.57 14 1 -0.20 -0.16 -0.23 -0.24 -0.21 -0.34 0.07 0.06 0.10 15 1 0.13 0.33 0.02 0.13 0.46 0.05 -0.03 -0.14 -0.02 16 1 -0.08 -0.05 0.08 0.01 -0.01 0.02 0.04 0.01 -0.02 17 8 -0.01 0.02 -0.02 -0.02 0.03 -0.02 0.01 -0.01 0.01 18 8 0.02 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 19 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1048.2105 1068.0051 1084.6814 Red. masses -- 1.8468 6.4652 2.4137 Frc consts -- 1.1956 4.3449 1.6732 IR Inten -- 79.2765 150.8491 78.7236 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.01 -0.03 0.11 0.01 -0.02 0.03 0.00 2 6 -0.08 -0.04 0.01 0.11 0.03 0.02 0.03 -0.05 0.01 3 6 0.05 0.08 -0.06 -0.08 -0.10 -0.02 -0.02 0.00 -0.06 4 6 0.04 -0.06 0.01 -0.07 0.11 0.02 -0.02 0.06 0.04 5 6 -0.06 -0.02 0.00 0.12 -0.01 0.01 0.04 -0.01 -0.01 6 6 0.02 0.07 0.01 -0.03 -0.11 -0.01 -0.03 -0.03 -0.01 7 1 0.65 -0.06 -0.12 -0.10 -0.11 0.03 0.59 -0.06 -0.11 8 1 -0.13 0.15 0.00 0.19 -0.19 0.00 0.00 0.00 -0.01 9 1 0.09 -0.02 -0.08 -0.21 0.00 -0.04 -0.11 -0.05 -0.07 10 6 0.01 0.02 0.03 -0.04 -0.01 0.03 0.03 0.01 0.03 11 6 -0.06 0.04 0.02 0.03 -0.07 -0.01 0.16 -0.10 -0.14 12 1 0.15 0.01 -0.02 -0.24 -0.06 0.00 -0.08 -0.03 0.01 13 1 -0.03 -0.05 0.00 0.11 0.21 0.03 0.03 0.11 0.02 14 1 -0.10 0.04 0.15 0.36 -0.05 -0.34 0.33 -0.05 -0.23 15 1 0.09 -0.09 -0.04 -0.29 0.03 0.12 -0.21 -0.01 0.04 16 1 -0.60 -0.03 0.04 0.20 0.03 -0.10 -0.52 -0.04 0.06 17 8 0.04 -0.03 -0.02 -0.04 0.04 0.01 -0.13 0.08 0.09 18 8 0.09 0.00 0.07 0.33 0.00 0.29 -0.05 0.00 -0.05 19 16 -0.05 0.01 -0.03 -0.15 0.00 -0.15 0.03 0.00 0.03 28 29 30 A A A Frequencies -- 1104.0212 1131.4138 1150.4789 Red. masses -- 2.5041 1.3011 1.4231 Frc consts -- 1.7983 0.9813 1.1098 IR Inten -- 7.1045 20.5937 8.4019 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 0.01 0.01 0.03 0.00 0.08 0.06 0.01 2 6 0.08 0.03 0.03 0.01 0.01 0.00 -0.06 0.04 -0.01 3 6 -0.02 -0.11 -0.05 -0.01 -0.01 0.00 0.02 0.03 0.01 4 6 -0.07 0.07 -0.02 0.01 0.02 -0.02 0.03 0.01 0.01 5 6 0.09 0.00 0.02 0.01 0.00 0.00 -0.05 -0.08 -0.01 6 6 0.02 -0.12 -0.01 0.01 -0.02 0.00 0.09 -0.03 0.01 7 1 0.50 0.01 -0.11 -0.04 -0.03 0.01 -0.12 -0.02 0.03 8 1 0.15 -0.12 0.00 0.03 -0.01 0.00 -0.27 0.51 0.00 9 1 -0.43 -0.02 -0.11 -0.13 0.00 -0.02 -0.40 0.00 -0.04 10 6 -0.04 0.03 0.02 0.00 0.00 0.01 0.01 0.00 -0.01 11 6 -0.12 0.04 0.12 0.03 -0.01 -0.09 0.01 -0.02 0.00 12 1 -0.39 -0.06 -0.07 -0.18 -0.02 -0.03 -0.46 -0.13 -0.06 13 1 0.12 0.14 0.02 -0.01 -0.05 -0.01 -0.08 -0.41 -0.03 14 1 -0.21 -0.02 0.04 -0.48 0.01 0.34 0.07 -0.02 -0.08 15 1 0.09 0.10 0.01 0.68 -0.01 -0.34 -0.15 -0.03 0.07 16 1 -0.33 0.01 -0.03 0.00 0.01 -0.01 0.03 -0.01 0.03 17 8 0.10 -0.04 -0.09 -0.04 -0.01 0.09 -0.01 0.01 0.00 18 8 -0.05 0.00 -0.05 0.02 0.00 0.02 0.00 0.00 0.00 19 16 0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1156.8476 1199.9589 1236.7635 Red. masses -- 1.4209 1.1320 1.2291 Frc consts -- 1.1204 0.9603 1.1077 IR Inten -- 9.1020 54.8929 25.9092 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.01 0.01 0.00 0.03 -0.05 0.00 2 6 0.03 -0.09 0.00 -0.01 0.01 0.01 -0.04 -0.01 -0.01 3 6 -0.02 0.07 0.01 -0.02 0.00 -0.02 0.06 0.02 0.02 4 6 0.00 0.09 0.00 0.01 0.01 0.00 0.01 -0.04 0.00 5 6 0.01 -0.07 0.00 0.00 -0.01 0.00 -0.07 0.00 -0.01 6 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.03 0.04 0.01 7 1 -0.02 -0.08 0.01 0.37 0.57 -0.02 -0.26 0.33 0.09 8 1 -0.29 0.37 -0.01 -0.04 0.08 0.00 0.20 -0.28 0.01 9 1 0.40 -0.04 0.05 0.20 0.03 0.00 -0.37 -0.05 -0.04 10 6 0.05 -0.03 0.00 -0.06 -0.06 0.04 0.03 -0.02 0.01 11 6 -0.04 -0.05 0.01 0.00 -0.01 -0.01 0.03 0.01 -0.01 12 1 -0.32 -0.10 -0.05 -0.05 -0.01 -0.01 -0.30 -0.02 -0.04 13 1 0.23 0.59 0.07 -0.03 -0.08 -0.01 0.22 0.50 0.06 14 1 -0.15 -0.07 -0.03 0.01 0.01 0.03 0.03 0.01 0.02 15 1 0.03 0.00 -0.02 0.00 0.02 -0.01 -0.06 0.00 0.03 16 1 0.14 -0.06 0.10 0.34 0.19 -0.56 -0.26 0.07 -0.26 17 8 0.01 0.00 -0.01 -0.01 0.00 0.01 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 16 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1245.9316 1265.1724 1268.6079 Red. masses -- 1.2917 1.2160 1.1292 Frc consts -- 1.1814 1.1468 1.0707 IR Inten -- 29.8203 18.3210 26.2349 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 0.04 -0.02 0.00 0.02 -0.01 0.00 2 6 -0.08 -0.01 -0.01 -0.02 0.02 0.00 -0.01 0.02 0.00 3 6 -0.06 0.05 -0.02 0.01 0.02 0.00 0.01 -0.01 0.00 4 6 0.08 0.02 0.02 -0.03 -0.02 -0.02 -0.01 -0.02 -0.01 5 6 -0.01 -0.01 0.00 -0.04 -0.03 0.00 -0.03 -0.01 0.00 6 6 0.01 0.05 0.00 0.04 0.00 0.01 0.02 0.00 0.00 7 1 0.31 -0.26 -0.09 0.18 -0.11 -0.06 0.10 -0.13 -0.04 8 1 0.34 -0.42 0.01 0.05 -0.03 0.00 0.02 0.00 0.00 9 1 -0.07 -0.01 -0.01 -0.17 0.00 -0.03 0.01 0.02 0.00 10 6 -0.02 0.00 0.00 -0.05 0.01 -0.01 -0.04 0.02 -0.01 11 6 0.01 -0.01 -0.02 -0.05 0.01 0.04 -0.04 -0.06 -0.03 12 1 -0.29 -0.04 -0.04 0.13 -0.01 0.00 -0.04 -0.02 0.00 13 1 0.00 0.01 0.00 0.12 0.20 0.02 0.07 0.12 0.02 14 1 -0.27 -0.05 0.05 0.40 -0.03 -0.47 0.45 0.17 0.48 15 1 -0.27 -0.11 0.10 0.50 -0.27 -0.21 0.06 0.67 -0.03 16 1 0.45 -0.04 0.21 0.28 -0.01 0.09 0.14 -0.01 0.10 17 8 0.00 -0.01 0.00 -0.02 0.03 0.02 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1272.8776 1294.1388 1354.1136 Red. masses -- 1.8484 1.5699 4.1434 Frc consts -- 1.7645 1.5491 4.4763 IR Inten -- 24.3747 39.5779 5.3384 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.02 0.03 0.00 -0.12 -0.15 -0.02 2 6 0.00 0.06 0.00 -0.05 -0.03 -0.01 0.14 -0.09 0.01 3 6 0.04 -0.12 0.00 -0.05 0.00 0.00 0.25 -0.04 0.04 4 6 -0.05 -0.16 -0.01 0.09 0.03 0.00 0.20 0.03 0.02 5 6 -0.02 0.04 0.00 0.06 0.01 0.01 0.08 0.15 0.02 6 6 0.02 0.01 0.00 -0.01 0.05 0.00 -0.16 0.09 -0.01 7 1 0.05 -0.14 -0.04 -0.19 0.09 0.07 0.05 -0.03 -0.05 8 1 -0.01 0.04 0.00 0.21 -0.28 0.01 -0.34 0.17 -0.03 9 1 0.65 0.12 0.09 0.34 0.01 0.04 -0.44 -0.15 -0.07 10 6 -0.09 0.06 -0.01 0.10 -0.02 0.01 -0.20 0.07 -0.02 11 6 0.09 0.09 0.00 -0.12 -0.05 0.02 -0.09 -0.06 -0.02 12 1 -0.63 -0.05 -0.08 -0.39 -0.04 -0.05 -0.47 0.08 -0.05 13 1 0.05 0.08 0.01 -0.17 -0.33 -0.04 -0.23 -0.09 -0.03 14 1 0.03 0.03 -0.08 0.40 0.02 -0.16 0.07 -0.03 -0.07 15 1 -0.01 -0.15 0.03 0.27 0.01 -0.13 -0.01 -0.09 -0.03 16 1 -0.07 0.00 0.10 -0.30 -0.01 -0.08 0.16 0.05 0.03 17 8 -0.01 0.00 0.01 0.00 0.02 0.00 -0.02 0.01 0.01 18 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 1490.1830 1532.3331 1638.7849 Red. masses -- 4.9344 5.0438 10.4084 Frc consts -- 6.4560 6.9778 16.4694 IR Inten -- 14.7278 38.8902 4.0026 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.13 0.02 0.01 0.19 0.01 -0.06 0.33 0.01 2 6 -0.04 0.18 0.01 -0.21 -0.07 -0.03 -0.13 -0.19 -0.03 3 6 -0.23 -0.11 -0.04 0.25 -0.20 0.03 0.13 0.47 0.05 4 6 0.26 -0.04 0.03 0.16 0.23 0.03 0.04 -0.38 -0.02 5 6 -0.03 0.18 0.01 -0.21 0.02 -0.02 0.15 0.21 0.03 6 6 -0.19 -0.17 -0.03 0.06 -0.18 -0.01 -0.16 -0.45 -0.05 7 1 0.01 -0.04 0.00 -0.08 0.01 0.02 0.03 0.04 -0.01 8 1 -0.23 0.47 0.00 0.20 -0.13 0.02 0.11 -0.02 0.01 9 1 -0.04 0.15 0.00 0.49 0.01 0.06 0.03 -0.08 0.00 10 6 0.08 0.00 0.01 -0.09 0.06 -0.01 -0.01 -0.03 -0.01 11 6 -0.07 -0.02 -0.01 -0.04 -0.06 -0.02 0.00 0.03 0.00 12 1 0.04 0.16 0.01 0.46 0.10 0.06 -0.10 0.09 0.00 13 1 0.13 0.52 0.05 0.16 0.15 0.03 0.06 0.12 0.02 14 1 0.07 0.01 -0.04 -0.15 -0.05 -0.03 0.17 0.03 0.02 15 1 -0.02 -0.08 0.00 -0.08 -0.06 0.03 0.04 0.00 -0.02 16 1 -0.12 -0.01 0.00 -0.13 0.03 -0.03 0.23 0.01 0.04 17 8 -0.01 0.00 0.00 -0.01 0.00 0.01 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 16 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 -- 1649.9376 2653.0168 2655.3213 Red. masses -- 10.9561 1.0843 1.0856 Frc consts -- 17.5728 4.4964 4.5099 IR Inten -- 16.8065 65.6859 89.8024 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 0.02 0.03 0.16 -0.08 0.71 0.07 -0.04 0.33 8 1 -0.01 0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 0.06 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.03 0.01 -0.01 -0.01 -0.04 -0.07 0.00 -0.02 -0.03 11 6 0.03 0.00 0.01 0.01 -0.02 0.03 -0.03 0.04 -0.06 12 1 -0.13 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 -0.08 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.12 -0.02 0.01 -0.04 0.23 -0.04 0.09 -0.52 0.10 15 1 0.02 0.07 -0.02 -0.13 -0.01 -0.32 0.28 0.01 0.68 16 1 0.00 0.00 -0.02 -0.04 0.51 0.15 -0.02 0.24 0.07 17 8 0.01 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 16 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 -- 2719.9297 2734.2752 2747.4283 Red. masses -- 1.0458 1.0503 1.0696 Frc consts -- 4.5586 4.6263 4.7569 IR Inten -- 60.4874 89.7940 13.9486 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 7 1 -0.01 0.00 -0.04 -0.12 0.03 -0.57 -0.01 0.00 -0.03 8 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.34 -0.08 9 1 0.00 0.00 0.00 0.01 -0.12 -0.01 -0.04 0.34 0.02 10 6 0.00 0.00 0.00 0.01 -0.06 0.02 0.00 0.00 0.00 11 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.06 0.00 0.00 0.01 0.00 -0.07 0.52 0.02 13 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.48 -0.21 0.04 14 1 -0.15 0.76 -0.19 0.01 -0.05 0.01 -0.01 0.03 -0.01 15 1 0.23 -0.03 0.54 -0.02 0.00 -0.04 0.01 0.00 0.02 16 1 0.00 0.06 0.02 -0.04 0.74 0.27 0.00 0.05 0.02 17 8 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 16 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 -- 2752.1010 2757.7763 2766.7528 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8023 4.8670 IR Inten -- 64.6747 213.2924 135.9349 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 2 6 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 7 1 0.01 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.04 8 1 0.48 0.36 0.08 0.15 0.11 0.03 0.41 0.31 0.07 9 1 0.04 -0.32 -0.02 -0.08 0.71 0.04 -0.06 0.48 0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.09 0.70 0.03 -0.04 0.31 0.01 0.04 -0.35 -0.01 13 1 0.15 -0.07 0.01 -0.53 0.23 -0.05 0.54 -0.24 0.05 14 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 15 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 16 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 0.06 0.02 17 8 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 16 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 16 and mass 31.97207 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.058862620.991753181.22208 X 0.99998 0.00026 0.00616 Y -0.00031 0.99996 0.00942 Z -0.00616 -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): 2.42554 0.68857 0.56731 Zero-point vibrational energy 356048.1 (Joules/Mol) 85.09754 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.21 166.42 211.68 340.53 389.62 (Kelvin) 426.68 490.78 505.58 620.32 641.18 674.21 803.30 832.31 925.86 995.92 1068.80 1148.72 1195.64 1241.32 1267.99 1298.29 1365.59 1397.93 1416.99 1508.14 1536.62 1560.61 1588.44 1627.85 1655.28 1664.44 1726.47 1779.42 1792.62 1820.30 1825.24 1831.38 1861.97 1948.26 2144.04 2204.68 2357.84 2373.89 3817.09 3820.41 3913.37 3934.01 3952.93 3959.65 3967.82 3980.74 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= 0.100420 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= 0.021452 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.814 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 24.342 Vibration 1 0.595 1.979 4.981 Vibration 2 0.608 1.936 3.172 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.674 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 1.371 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 0.645634D-46 -46.190014 -106.356437 Total V=0 0.153760D+17 16.186843 37.271582 Vib (Bot) 0.845848D-60 -60.072708 -138.322521 Vib (Bot) 1 0.449360D+01 0.652595 1.502655 Vib (Bot) 2 0.176855D+01 0.247617 0.570159 Vib (Bot) 3 0.137934D+01 0.139671 0.321604 Vib (Bot) 4 0.829705D+00 -0.081076 -0.186685 Vib (Bot) 5 0.713370D+00 -0.146685 -0.337756 Vib (Bot) 6 0.642526D+00 -0.192109 -0.442348 Vib (Bot) 7 0.543975D+00 -0.264421 -0.608852 Vib (Bot) 8 0.524575D+00 -0.280192 -0.645166 Vib (Bot) 9 0.403766D+00 -0.393870 -0.906919 Vib (Bot) 10 0.386167D+00 -0.413225 -0.951485 Vib (Bot) 11 0.360379D+00 -0.443241 -1.020600 Vib (Bot) 12 0.278831D+00 -0.554660 -1.277151 Vib (Bot) 13 0.263817D+00 -0.578697 -1.332499 Vib (V=0) 0.201441D+03 2.304149 5.305498 Vib (V=0) 1 0.502133D+01 0.700819 1.613696 Vib (V=0) 2 0.233787D+01 0.368820 0.849240 Vib (V=0) 3 0.196716D+01 0.293841 0.676593 Vib (V=0) 4 0.146872D+01 0.166938 0.384389 Vib (V=0) 5 0.137115D+01 0.137084 0.315647 Vib (V=0) 6 0.131415D+01 0.118645 0.273190 Vib (V=0) 7 0.123886D+01 0.093021 0.214189 Vib (V=0) 8 0.122469D+01 0.088027 0.202690 Vib (V=0) 9 0.114267D+01 0.057922 0.133369 Vib (V=0) 10 0.113176D+01 0.053756 0.123777 Vib (V=0) 11 0.111634D+01 0.047796 0.110054 Vib (V=0) 12 0.107249D+01 0.030394 0.069984 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 0.891620D+06 5.950180 13.700795 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001473 -0.000006230 -0.000000837 2 6 0.000002217 -0.000010172 0.000001484 3 6 -0.000003142 0.000001351 -0.000003287 4 6 0.000016937 0.000003961 0.000011390 5 6 -0.000009961 -0.000004766 -0.000003410 6 6 -0.000000310 0.000008818 0.000001305 7 1 0.000002166 -0.000001675 0.000009404 8 1 0.000000281 -0.000000177 -0.000000863 9 1 -0.000000432 0.000002559 -0.000002062 10 6 -0.000010416 -0.000003680 -0.000015670 11 6 -0.000000896 0.000016542 -0.000013742 12 1 -0.000002312 0.000003096 0.000000779 13 1 -0.000001910 0.000001108 -0.000001127 14 1 0.000002054 -0.000012773 0.000003529 15 1 0.000002965 0.000001741 0.000002092 16 1 0.000000259 -0.000003141 0.000009873 17 8 -0.000014230 0.000011356 0.000002970 18 8 -0.000002817 -0.000003688 -0.000000111 19 16 0.000021020 -0.000004231 -0.000001717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021020 RMS 0.000007143 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036053 RMS 0.000008477 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 --- 0.00335 0.00631 0.00836 0.01164 0.01235 Eigenvalues --- 0.01850 0.02210 0.02344 0.02734 0.02787 Eigenvalues --- 0.03009 0.04318 0.05049 0.05492 0.08252 Eigenvalues --- 0.08367 0.09070 0.09924 0.10926 0.11041 Eigenvalues --- 0.11087 0.11638 0.14545 0.15185 0.15337 Eigenvalues --- 0.15766 0.16439 0.16997 0.21076 0.22100 Eigenvalues --- 0.24423 0.25169 0.25522 0.25754 0.26420 Eigenvalues --- 0.26492 0.27163 0.27712 0.28118 0.34238 Eigenvalues --- 0.38040 0.39568 0.46396 0.47890 0.52699 Eigenvalues --- 0.53156 0.53618 0.67719 0.75328 1.06042 Eigenvalues --- 7.47398 Angle between quadratic step and forces= 80.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027884 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63724 0.00000 0.00000 0.00000 0.00000 2.63724 R2 2.64467 0.00001 0.00000 0.00002 0.00002 2.64469 R3 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65589 0.00001 0.00000 0.00001 0.00001 2.65590 R5 2.05673 0.00000 0.00000 -0.00001 -0.00001 2.05672 R6 2.66177 0.00001 0.00000 0.00000 0.00000 2.66178 R7 2.80361 0.00000 0.00000 -0.00002 -0.00002 2.80359 R8 2.64716 0.00001 0.00000 0.00003 0.00003 2.64719 R9 2.83888 0.00001 0.00000 0.00000 0.00000 2.83888 R10 2.63826 0.00000 0.00000 -0.00001 -0.00001 2.63825 R11 2.05884 0.00000 0.00000 0.00001 0.00001 2.05886 R12 2.05684 0.00000 0.00000 0.00001 0.00001 2.05685 R13 2.10309 0.00001 0.00000 0.00005 0.00005 2.10314 R14 2.08986 0.00000 0.00000 -0.00002 -0.00002 2.08984 R15 2.09530 -0.00001 0.00000 -0.00005 -0.00005 2.09525 R16 2.09200 0.00000 0.00000 0.00001 0.00001 2.09201 R17 2.70757 0.00000 0.00000 -0.00001 -0.00001 2.70755 R18 3.17306 0.00001 0.00000 0.00007 0.00007 3.17314 R19 2.76839 0.00000 0.00000 -0.00001 -0.00001 2.76838 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09223 0.00000 0.00000 0.00001 0.00001 2.09224 A3 2.09280 0.00000 0.00000 0.00000 0.00000 2.09280 A4 2.09962 0.00000 0.00000 -0.00002 -0.00002 2.09960 A5 2.08986 0.00000 0.00000 0.00001 0.00001 2.08987 A6 2.09367 0.00000 0.00000 0.00001 0.00001 2.09368 A7 2.08222 0.00000 0.00000 0.00004 0.00004 2.08226 A8 2.09658 -0.00001 0.00000 0.00002 0.00002 2.09660 A9 2.10397 0.00001 0.00000 -0.00006 -0.00006 2.10391 A10 2.09514 -0.00001 0.00000 -0.00004 -0.00004 2.09510 A11 2.08055 0.00003 0.00000 0.00002 0.00002 2.08057 A12 2.10683 -0.00002 0.00000 0.00001 0.00001 2.10684 A13 2.09841 0.00001 0.00000 0.00002 0.00002 2.09843 A14 2.09335 0.00000 0.00000 0.00000 0.00000 2.09334 A15 2.09142 -0.00001 0.00000 -0.00001 -0.00001 2.09141 A16 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09529 0.00000 0.00000 0.00000 0.00000 2.09528 A18 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A19 1.91816 0.00000 0.00000 0.00000 0.00000 1.91816 A20 1.96174 0.00000 0.00000 0.00011 0.00011 1.96184 A21 1.82842 -0.00001 0.00000 -0.00012 -0.00012 1.82830 A22 1.97790 -0.00001 0.00000 -0.00002 -0.00002 1.97787 A23 1.96472 0.00000 0.00000 0.00004 0.00004 1.96476 A24 1.90106 0.00003 0.00000 -0.00001 -0.00001 1.90105 A25 1.90223 0.00000 0.00000 0.00001 0.00001 1.90223 A26 1.79466 -0.00001 0.00000 0.00000 0.00000 1.79466 A27 1.91532 -0.00001 0.00000 -0.00002 -0.00002 1.91530 A28 2.08406 0.00004 0.00000 0.00007 0.00007 2.08414 A29 1.91200 0.00001 0.00000 0.00005 0.00005 1.91205 D1 0.00440 0.00000 0.00000 -0.00004 -0.00004 0.00436 D2 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D3 -3.13570 0.00000 0.00000 -0.00004 -0.00004 -3.13574 D4 -0.00286 0.00000 0.00000 0.00000 0.00000 -0.00286 D5 0.01078 0.00000 0.00000 0.00009 0.00009 0.01087 D6 -3.13670 0.00000 0.00000 0.00005 0.00005 -3.13665 D7 -3.13230 0.00000 0.00000 0.00009 0.00009 -3.13221 D8 0.00340 0.00000 0.00000 0.00005 0.00005 0.00345 D9 -0.01692 0.00000 0.00000 -0.00008 -0.00008 -0.01700 D10 3.09368 0.00000 0.00000 -0.00012 -0.00012 3.09356 D11 3.13344 0.00000 0.00000 -0.00012 -0.00012 3.13333 D12 -0.03914 0.00000 0.00000 -0.00016 -0.00016 -0.03930 D13 0.01442 0.00000 0.00000 0.00014 0.00014 0.01456 D14 -3.08835 0.00000 0.00000 0.00030 0.00030 -3.08805 D15 -3.09605 0.00000 0.00000 0.00018 0.00018 -3.09587 D16 0.08437 0.00000 0.00000 0.00034 0.00034 0.08471 D17 -1.69166 0.00000 0.00000 -0.00052 -0.00052 -1.69218 D18 0.33729 -0.00001 0.00000 -0.00060 -0.00060 0.33669 D19 1.41855 0.00000 0.00000 -0.00055 -0.00055 1.41800 D20 -2.83568 -0.00001 0.00000 -0.00064 -0.00064 -2.83632 D21 0.00060 0.00000 0.00000 -0.00009 -0.00009 0.00051 D22 -3.13877 0.00000 0.00000 -0.00010 -0.00010 -3.13886 D23 3.10278 0.00000 0.00000 -0.00025 -0.00025 3.10252 D24 -0.03659 0.00000 0.00000 -0.00026 -0.00026 -0.03685 D25 2.82616 0.00000 0.00000 -0.00019 -0.00019 2.82597 D26 -1.28825 0.00000 0.00000 -0.00017 -0.00017 -1.28842 D27 0.84014 0.00001 0.00000 -0.00017 -0.00017 0.83997 D28 -0.27634 0.00000 0.00000 -0.00003 -0.00003 -0.27637 D29 1.89243 0.00000 0.00000 -0.00001 -0.00001 1.89243 D30 -2.26236 0.00001 0.00000 -0.00001 -0.00001 -2.26237 D31 -0.01326 0.00000 0.00000 -0.00002 -0.00002 -0.01328 D32 3.13422 0.00000 0.00000 0.00002 0.00002 3.13424 D33 3.12611 0.00000 0.00000 -0.00002 -0.00002 3.12609 D34 -0.00960 0.00000 0.00000 0.00002 0.00002 -0.00957 D35 -1.10381 -0.00001 0.00000 0.00012 0.00012 -1.10369 D36 3.07648 0.00000 0.00000 0.00015 0.00015 3.07664 D37 1.05425 0.00000 0.00000 0.00015 0.00015 1.05441 D38 -1.43321 0.00001 0.00000 -0.00015 -0.00015 -1.43336 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001397 0.001800 YES RMS Displacement 0.000279 0.001200 YES Predicted change in Energy=-9.407865D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4085 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1129 -DE/DX = 0.0 ! ! R14 R(10,16) 1.1059 -DE/DX = 0.0 ! ! R15 R(11,14) 1.1088 -DE/DX = 0.0 ! ! R16 R(11,15) 1.107 -DE/DX = 0.0 ! ! R17 R(11,17) 1.4328 -DE/DX = 0.0 ! ! R18 R(17,19) 1.6791 -DE/DX = 0.0 ! ! R19 R(18,19) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2152 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8761 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9087 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2994 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7401 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9586 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3023 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.125 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5486 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0429 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2068 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7124 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2303 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9398 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8297 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0512 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0479 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.9027 -DE/DX = 0.0 ! ! A20 A(3,10,16) 112.3992 -DE/DX = 0.0 ! ! A21 A(7,10,16) 104.7606 -DE/DX = 0.0 ! ! A22 A(4,11,14) 113.3252 -DE/DX = 0.0 ! ! A23 A(4,11,15) 112.5703 -DE/DX = 0.0 ! ! A24 A(4,11,17) 108.9226 -DE/DX = 0.0 ! ! A25 A(14,11,15) 108.9895 -DE/DX = 0.0 ! ! A26 A(14,11,17) 102.8266 -DE/DX = 0.0 ! ! A27 A(15,11,17) 109.7397 -DE/DX = 0.0 ! ! A28 A(11,17,19) 119.408 -DE/DX = 0.0 ! ! A29 A(17,19,18) 109.5493 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.252 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.7504 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.6624 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1639 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6179 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7194 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4678 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.1949 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9695 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.2549 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5332 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.2425 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.826 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -176.9496 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -177.3907 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8338 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -96.9251 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 19.3255 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 81.2769 -DE/DX = 0.0 ! ! D20 D(4,3,10,16) -162.4726 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0344 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -179.838 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 177.776 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -2.0965 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) 161.9271 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -73.8113 -DE/DX = 0.0 ! ! D27 D(3,4,11,17) 48.1367 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) -15.8331 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 108.4284 -DE/DX = 0.0 ! ! D30 D(5,4,11,17) -129.6235 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.7598 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.5776 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.1129 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.5498 -DE/DX = 0.0 ! ! D35 D(4,11,17,19) -63.2439 -DE/DX = 0.0 ! ! D36 D(14,11,17,19) 176.2696 -DE/DX = 0.0 ! ! D37 D(15,11,17,19) 60.4042 -DE/DX = 0.0 ! ! D38 D(11,17,19,18) -82.1171 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RPM6|ZDO|C8H8O2S1|SJP115|19-Mar-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-2.8889296255,-1.0993749832,-0.2531643001|C, -1.6070924686,-1.5567301156,0.0555971566|C,-0.5673735403,-0.6426876008 ,0.2980028677|C,-0.8281887181,0.7384274136,0.2057579336|C,-2.116883694 7,1.189382544,-0.1075921744|C,-3.1474710519,0.2739472006,-0.3289188059 |H,0.8916314131,-1.0934299732,1.7919688203|H,-3.6909313626,-1.81383452 89,-0.4343664117|H,-1.4156015231,-2.6263955744,0.1164882985|C,0.778677 5679,-1.1316646643,0.6854700179|C,0.2999073643,1.7118598491,0.39718050 68|H,-2.3161380086,2.2579734298,-0.1811073218|H,-4.1492517489,0.627753 8017,-0.5654417434|H,0.0784823482,2.7237699042,0.001687268|H,0.6108315 456,1.7990425005,1.4560756629|H,0.9324188799,-2.1949460051,0.423121431 4|O,1.4139534133,1.2949354881,-0.401530513|O,3.1047181225,-0.015103231 3,1.0256622745|S,2.1553600878,-0.1765504547,-0.078323968||Version=EM64 W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=1.221e-009|RMSF=7.143e-006|Z eroPoint=0.1356116|Thermal=0.1450006|Dipole=-1.4918563,-0.4965563,-0.4 558784|DipoleDeriv=-0.1639081,-0.1307958,-0.0179083,-0.0476092,-0.0408 968,-0.0008044,-0.0195009,-0.0354288,-0.1083084,-0.3079326,0.1203909,0 .0086119,-0.0189969,-0.2736401,-0.0026348,-0.0263777,0.0295495,-0.2332 87,0.5082893,-0.1104569,0.0729855,-0.3385094,-0.0374089,-0.0444665,0.1 855739,-0.0115404,0.1601889,-0.2320491,0.0235117,0.0090421,0.2051642,- 0.0789467,0.0438979,-0.0377672,-0.0349814,-0.1271131,-0.0208162,0.0728 808,0.0348211,0.0071275,-0.1862675,0.0117102,0.0372496,0.0254949,-0.10 98775,-0.3290076,-0.0067095,-0.0288583,-0.0219911,-0.2663499,-0.017018 ,-0.0344056,0.0047286,-0.1958788,0.1207137,-0.0258953,0.0201247,-0.051 3566,0.1895841,0.0045836,-0.0250679,-0.0694312,0.3131432,0.2206288,0.1 080992,0.0145957,0.1287173,0.1745976,0.0269245,0.0188549,0.0238391,0.1 507032,0.0905678,-0.0233381,-0.017399,0.0047837,0.2937633,-0.0068704,- 0.0160322,-0.0070162,0.1584197,-0.9868074,-0.1220576,-0.0880522,0.0789 784,-0.6701143,-0.0161839,0.0516286,0.1954425,-0.8061184,0.5773624,0.0 493943,-0.1556765,0.1239954,-0.2411441,0.1136493,-0.3535,0.2015547,-0. 0314806,0.0991109,-0.0516483,-0.0103929,-0.0701809,0.2750199,-0.013066 5,-0.0073339,-0.0129063,0.1461829,0.3106459,-0.0619503,0.0320478,-0.08 20605,0.105526,-0.0164114,0.0364584,-0.0156667,0.1662752,0.0197455,0.0 689006,0.018392,0.000518,0.2361382,-0.0271206,0.0618138,-0.0957966,0.1 329238,0.0286098,-0.0110442,0.0304814,0.0048501,0.1276136,0.0158212,0. 0466609,0.0697967,0.1689289,0.1368579,-0.0446746,0.0050829,0.0121074,0 .3007744,-0.0076654,0.0425578,0.0007962,0.2045681,-1.0416421,0.3100433 ,-0.0931037,0.1746413,-0.685569,0.1226341,0.2538429,-0.2023737,-0.5538 524,-1.0721916,0.1309137,0.1051211,-0.1326087,-0.5839638,-0.0278011,-0 .7993686,0.0867925,-0.7952979,2.0417977,-0.295454,0.0600382,0.0224977, 1.3612235,-0.1591661,0.5847328,-0.152755,1.3598962|Polar=139.1505907,0 .5683698,102.1093828,19.5786024,-5.34746,42.17637|HyperPolar=-233.4202 584,58.5426019,43.5666968,-73.6128973,-153.4188623,-55.2475521,7.37367 91,-77.3788814,13.669903,-28.5981039|PG=C01 [X(C8H8O2S1)]|NImag=0||0.6 1037819,-0.02204756,0.63579351,0.11054820,-0.01046360,0.16851228,-0.29 027555,0.00482142,-0.05284517,0.63240287,0.13317651,-0.12058686,0.0325 7380,-0.00345190,0.60581019,-0.05465529,0.00166831,-0.07707956,0.11851 906,-0.00581057,0.16822339,-0.08271615,0.02053141,-0.02139636,-0.19862 475,-0.16304142,-0.02968007,0.65407600,-0.08490214,0.09291655,-0.02194 095,-0.04392035,-0.18808634,-0.01091746,-0.00527493,0.66264288,-0.0204 5207,0.00384476,-0.00030505,-0.03131248,-0.03799997,-0.07149166,0.1298 9346,-0.01516680,0.19730729,-0.05206370,0.05363340,-0.01240941,0.07473 337,-0.00626069,0.01692108,-0.09438402,-0.01979432,-0.00817549,0.66994 295,0.04961646,-0.06787555,0.01291807,-0.10590356,-0.06837536,-0.02294 945,0.09372661,-0.29098773,0.02653374,0.00545163,0.65845806,-0.0130564 7,0.01408315,-0.00636702,0.01866344,0.00005490,0.00964697,-0.00947522, -0.00000665,-0.06749999,0.10613141,-0.01538976,0.18672806,0.07682263,- 0.11259185,0.01858533,-0.10685712,-0.01862415,-0.02464298,0.01763653,0 .14207881,0.00080484,-0.27438806,0.01151857,-0.04933009,0.63022058,-0. 00578363,-0.07416541,-0.00008933,-0.02067572,-0.01216242,-0.00488905,0 .03965156,-0.00758343,0.01043660,0.13113506,-0.11745014,0.03221151,0.0 1959008,0.61585329,0.01710228,-0.02515088,0.01060069,-0.02444527,-0.00 461716,-0.00857722,0.00268716,0.03384825,0.00489755,-0.05114277,0.0045 0966,-0.07556381,0.11201739,-0.00721289,0.16758607,-0.10236592,0.10542 108,-0.01012121,0.01752707,0.04157202,0.00211704,-0.01815064,-0.032919 72,-0.00268869,-0.08192675,0.01620924,-0.02057728,-0.22046005,-0.17601 238,-0.03283384,0.59696797,-0.02473664,-0.30840849,-0.00391262,0.14735 201,-0.01045332,0.03537203,-0.03546813,-0.10381544,-0.00759828,-0.0891 8432,0.09031273,-0.02323895,-0.04698975,-0.19408780,-0.00742915,0.0164 5903,0.64926707,-0.00766909,0.02631802,-0.06764261,-0.00021961,0.00981 886,0.00627493,-0.00272520,-0.00549098,-0.00383164,-0.01882972,0.00161 813,0.00092923,-0.03539636,-0.03828909,-0.07215584,0.10476884,-0.00275 344,0.16479703,-0.00036988,0.00019661,0.00064797,-0.00088025,0.0003185 3,0.00013263,-0.01362268,0.00436413,-0.02810096,-0.00098685,0.00011252 ,-0.00046379,0.00014049,-0.00003110,0.00082605,-0.00013526,-0.00028084 ,0.00001957,0.04736246,-0.00011449,0.00020220,-0.00024041,0.00054620,- 0.00026311,0.00029415,0.00485746,0.00367631,0.00922735,0.00034315,-0.0 0088857,-0.00004494,0.00018089,0.00003769,-0.00012312,-0.00011702,-0.0 0029427,-0.00002844,0.00027343,0.03550442,-0.00002594,0.00002971,0.000 18718,0.00015925,0.00015197,-0.00031451,-0.01933036,0.00505383,-0.0170 4899,0.00052131,-0.00009872,-0.00002996,-0.00026924,-0.00012811,0.0000 8296,0.00021795,0.00006217,0.00000918,0.02349710,0.00300360,0.25588937 ,-0.13470507,-0.08939101,-0.02083849,-0.03776058,-0.01356233,-0.010067 73,-0.00215042,0.00154924,-0.00186383,0.00043328,0.00007897,0.00011279 ,0.00002760,0.00067508,-0.00130195,0.00351587,-0.00515484,-0.00045341, -0.00002112,0.00004648,-0.00003920,0.17088423,-0.08930316,-0.11382849, -0.02029777,0.00080511,0.00605917,0.00016972,0.00059016,-0.00033488,0. 00021831,0.00030056,0.00025374,0.00012561,0.00086998,-0.00297257,0.000 25681,-0.01949778,-0.03682035,-0.00413385,-0.00002838,0.00003281,-0.00 006499,0.10546081,0.14782209,-0.02075781,-0.02041551,-0.04675128,-0.01 038568,-0.00320491,0.00315416,-0.00191091,0.00064830,0.00519326,0.0001 2541,-0.00015901,0.00029128,-0.00125792,0.00026356,0.00497549,-0.00031 039,-0.00067629,0.00570285,-0.00009426,0.00001229,0.00001902,0.0335573 2,0.02352366,0.03130512,-0.01456179,0.03042392,-0.00521302,-0.03987885 ,0.03174483,-0.00010098,0.00071201,-0.02397427,-0.00093310,-0.00160172 ,-0.00103343,-0.00161766,0.00022906,-0.00013882,0.00001381,-0.00257019 ,0.00052751,-0.00191719,0.00001333,-0.00023031,-0.00003413,-0.00061442 ,0.00065652,0.00016206,0.06033780,0.01683578,-0.01859267,0.00434738,0. 03174247,-0.21337386,0.00996309,-0.01045129,-0.03288678,-0.00221604,-0 .00149648,-0.00133440,-0.00029994,-0.00033076,0.00058158,-0.00003909,0 .00100372,0.00029129,0.00028548,0.00000386,0.00014594,-0.00012457,0.00 034353,0.00075508,0.00005976,-0.03741244,0.26556596,-0.00484499,0.0074 2665,0.00428788,-0.00038847,0.00986860,-0.04147266,-0.00089212,-0.0049 4391,0.00576897,-0.00158435,-0.00038011,0.00481084,-0.00014163,-0.0000 2349,0.00004848,-0.00184104,0.00037947,0.00503694,-0.00035920,-0.00008 432,0.00005578,0.00016565,0.00013615,-0.00127404,0.00936711,-0.0121694 8,0.02552495,0.00125881,-0.00465527,-0.00102202,-0.04866706,-0.0043927 4,-0.01627580,-0.21593998,0.05879215,-0.04346083,-0.01440232,0.0236502 7,-0.00493424,-0.00026897,0.00093993,-0.00230786,-0.00009347,0.0026645 0,-0.00012172,-0.03190143,0.00145803,-0.01884995,-0.00027747,0.0005499 9,0.00020711,-0.00102647,0.00010608,0.00018668,0.44605338,-0.00121882, -0.00149468,-0.00016522,-0.01339618,0.00758245,-0.00367517,0.06636151, -0.07841602,0.01607689,0.03110583,-0.02171134,0.00950123,-0.00098441,- 0.00301473,0.00016242,0.00064733,0.00099159,0.00010967,0.00008405,-0.0 3128167,-0.00825738,-0.00041525,0.00004684,-0.00006844,-0.00024990,-0. 00098965,-0.00012232,-0.06358871,0.39570041,-0.00051959,-0.00072828,0. 00502011,-0.01419106,-0.00213773,0.00274775,-0.04642592,0.01581770,-0. 07215841,-0.00579841,0.00773391,0.00400144,-0.00076069,-0.00040474,0.0 0466478,-0.00054387,0.00054481,0.00001026,-0.01646890,-0.00703203,-0.2 0751444,0.00007546,0.00008439,-0.00045251,-0.00001301,0.00023273,-0.00 196839,0.05771958,0.01040140,0.36240262,0.00223203,-0.00163354,0.00045 230,-0.00227320,0.00074472,-0.00197621,0.00672833,-0.01694046,0.003291 39,-0.13814752,-0.08176266,-0.01987655,-0.04446876,-0.01456466,-0.0112 8684,-0.00068818,0.00463445,-0.00046062,0.00104146,0.00053713,-0.00055 580,-0.00039586,-0.00030184,0.00005774,0.00026423,-0.00011430,0.000100 47,-0.00752691,-0.00139375,-0.00020224,0.43122553,0.00050367,-0.000264 34,0.00011147,0.00077306,-0.00291453,0.00011080,-0.02153139,-0.0400520 2,-0.00268240,-0.08785958,-0.13594692,-0.01762397,-0.00678168,0.005159 60,-0.00153071,0.00121224,0.00076002,0.00097504,0.00024215,0.00034031, 0.00018255,-0.00006127,-0.00004143,-0.00004399,-0.00042335,-0.00030289 ,-0.00008938,-0.00320065,-0.00261063,-0.00005062,0.02047392,0.46432780 ,-0.00059008,0.00019297,-0.00005489,-0.00004257,0.00023377,0.00513779, -0.00240573,-0.00015761,0.00379336,-0.02353830,-0.01848680,-0.06362741 ,-0.00981912,-0.00403038,0.00350823,-0.00194332,0.00002486,0.00483031, -0.00049394,0.00022645,0.00012744,0.00034250,0.00010918,-0.00078587,-0 .00000341,0.00014908,-0.00031259,0.00383038,0.00085139,-0.00295915,0.0 0589878,0.00208300,0.40764206,-0.00165860,-0.00144114,-0.00165655,0.00 015779,-0.00003138,0.00003115,-0.00232654,0.00016581,-0.00187042,-0.01 476122,0.03033096,-0.00566000,-0.04071626,0.03357662,-0.00045575,0.000 67933,-0.02329915,-0.00063734,0.00001322,-0.00001425,0.00001112,0.0001 3716,-0.00034608,0.00011019,-0.00004979,0.00004888,0.00018147,-0.00025 669,0.00054694,0.00014738,-0.00166140,0.00075145,0.00016123,0.06101235 ,-0.00164880,-0.00114971,-0.00023358,-0.00026139,0.00065672,-0.0000712 7,0.00120808,-0.00035329,0.00042721,0.01628628,-0.01697068,0.00422861, 0.03325953,-0.21174845,0.01219374,-0.00923658,-0.03419899,-0.00128359, 0.00005001,-0.00001235,0.00005762,-0.00002955,-0.00033793,-0.00001058, 0.00004617,-0.00023372,-0.00000905,-0.00046862,-0.00007473,-0.00004586 ,0.00072625,0.00038384,-0.00009417,-0.03901791,0.26360384,-0.00180948, 0.00001000,0.00509437,0.00033125,0.00004382,0.00015956,-0.00190477,-0. 00004630,0.00492241,-0.00571546,0.00776068,0.00429373,0.00026669,0.012 24725,-0.04217874,-0.00120270,-0.00479571,0.00562752,-0.00006699,0.000 04221,0.00002806,0.00011980,-0.00006516,-0.00034921,0.00019378,-0.0000 0056,-0.00079881,0.00013974,0.00007514,-0.00041605,-0.00041744,0.00019 146,-0.00136118,0.00970869,-0.01508527,0.02603293,-0.01021974,0.015565 49,-0.00380739,0.00056155,0.00040445,-0.00106190,0.00002082,0.00021899 ,-0.00019707,-0.00094342,-0.00205220,-0.00141998,-0.03630934,-0.003941 42,-0.00952153,-0.19155119,0.05558048,-0.03552742,0.00002307,0.0000303 0,-0.00008599,0.00074071,0.00014177,0.00043985,-0.00005105,0.00014440, 0.00004693,0.00048025,-0.00017982,0.00044528,-0.00040096,0.00012553,0. 00004359,-0.00008974,-0.00064755,0.00027587,0.23799891,0.02962685,-0.0 2250639,0.00721092,0.00011837,-0.00314926,0.00011872,-0.00000283,0.000 04386,0.00005141,-0.00139242,-0.00142067,-0.00014952,-0.01800125,0.004 25138,-0.00423683,0.05552569,-0.05376976,0.01299824,0.00000099,-0.0000 1357,0.00003139,0.00044168,-0.00065899,0.00009914,0.00045332,-0.000136 85,0.00010818,-0.00016850,0.00009527,-0.00010427,-0.00018940,0.0001259 4,-0.00016767,-0.00094287,0.00020582,-0.00023597,-0.06535391,0.0769580 7,-0.00401954,0.00394981,0.00451582,-0.00109385,0.00017585,0.00492337, -0.00013615,0.00012355,0.00021757,-0.00149059,-0.00038343,0.00512006,- 0.00928180,-0.00088011,0.00325121,-0.03545852,0.01298471,-0.04976926,- 0.00013717,0.00003125,-0.00002648,0.00044794,0.00003080,-0.00107743,0. 00006143,0.00002684,-0.00026910,0.00044796,-0.00007161,-0.00077419,-0. 00002636,0.00002377,-0.00031576,0.00029540,-0.00016868,-0.00120553,0.0 5044216,-0.01580533,0.03529587,0.00015799,-0.00014288,0.00005287,0.000 02324,-0.00067434,-0.00022049,-0.00197547,-0.00087179,-0.00060122,0.00 070301,-0.02144663,0.00529101,-0.00142767,-0.00160164,-0.00006698,0.00 004318,0.00029091,-0.00006729,-0.00005430,0.00005596,0.00000906,0.0000 0503,0.00001509,0.00002367,-0.00010742,-0.00002822,-0.00002135,0.00083 274,-0.00037037,-0.00037506,-0.03759566,0.02910656,-0.01224346,-0.0007 2738,-0.00001094,-0.00007912,0.00001653,-0.00001963,0.00000877,0.05950 702,0.00021835,0.00001854,0.00004585,0.00005109,-0.00033692,-0.0002052 9,-0.00135304,-0.00061790,-0.00001520,-0.00973656,-0.02979126,0.006683 09,-0.00085180,-0.00056268,-0.00003904,0.00025458,0.00002851,-0.000139 44,-0.00000092,-0.00009145,0.00007555,-0.00008637,-0.00007022,0.000016 80,-0.00003880,-0.00005795,0.00000521,-0.00013518,0.00058841,-0.000105 07,0.02898976,-0.17561769,0.05818529,-0.00043888,0.00036961,0.00000048 ,-0.00004134,0.00007430,0.00000287,-0.04169980,0.22953785,-0.00000667, 0.00002682,0.00000654,-0.00000518,-0.00007313,-0.00010553,-0.00056571, -0.00013374,0.00028267,0.00027881,-0.00058272,0.00422382,0.00023259,-0 .00024928,0.00011569,-0.00005122,0.00002838,-0.00009540,0.00002697,-0. 00006227,-0.00002029,-0.00000405,0.00000223,0.00001453,0.00000143,-0.0 0002235,0.00000414,-0.00072474,0.00034033,0.00035261,-0.01389338,0.063 37455,-0.05883245,-0.00009067,-0.00007496,0.00025888,0.00000111,-0.000 01864,0.00003425,0.01169029,-0.06635546,0.06260485,-0.00027752,0.00020 119,-0.00005685,0.00019110,0.00014787,0.00068602,-0.00072922,-0.000067 06,-0.00051002,-0.01379336,-0.01117663,-0.02121287,-0.00035982,-0.0006 4409,-0.00000648,-0.00032776,-0.00026721,0.00054178,-0.00002133,-0.000 00234,0.00005038,0.00005497,0.00002550,-0.00009567,0.00000843,-0.00000 144,-0.00003826,0.00059387,-0.00001338,-0.00018594,-0.04609080,-0.0031 2456,-0.05635482,0.00001781,-0.00014236,-0.00023019,-0.00000625,-0.000 01891,-0.00003679,0.00168125,0.00253932,-0.00719428,0.06443638,0.00006 770,0.00004138,0.00002301,0.00002753,-0.00010077,0.00040212,-0.0009125 7,-0.00059153,-0.00034557,-0.01410083,-0.00423501,-0.01750018,-0.00061 480,-0.00109187,-0.00013344,-0.00039827,0.00012769,0.00038408,-0.00000 715,-0.00036727,0.00004509,-0.00000874,-0.00002499,-0.00006795,-0.0000 0743,0.00000322,-0.00004455,-0.00013055,0.00049419,0.00020414,-0.00207 237,-0.03438720,-0.00727953,0.00009838,0.00004068,-0.00007381,-0.00003 799,-0.00003979,-0.00003095,0.00642225,-0.00149456,0.01847260,0.005657 52,0.04262654,0.00029963,-0.00003394,0.00005559,-0.00032984,-0.0000120 3,-0.00011439,0.00056457,0.00011706,0.00034395,-0.01312542,-0.00828980 ,-0.00823201,-0.00001575,-0.00027145,-0.00028070,-0.00002558,0.0001914 4,0.00005089,0.00006981,0.00012685,0.00020695,-0.00008136,-0.00007056, -0.00001451,0.00002380,-0.00003406,0.00003262,-0.00035457,-0.00017781, -0.00089592,-0.04929154,-0.01116628,-0.18751286,-0.00005716,0.00009148 ,0.00000184,-0.00004418,0.00002413,0.00001108,-0.00642184,0.00666817,- 0.01312864,0.05426788,0.02242862,0.24020848,0.00020244,-0.00003638,-0. 00007280,-0.00242932,0.00067274,-0.00039032,-0.01212766,0.02882282,0.0 0288127,-0.00231599,0.00081292,-0.00088416,-0.00006444,0.00044209,-0.0 0030728,0.00006426,0.00001656,0.00001975,0.00434590,-0.00024533,-0.000 57537,-0.00000123,-0.00004342,0.00000179,-0.00092414,-0.00042117,-0.00 016058,-0.03690920,0.01925214,0.00458094,-0.00019320,0.00046560,-0.000 23540,-0.00009604,0.00006078,-0.00001005,-0.00004706,0.00000640,0.0000 1560,-0.00016190,0.00004018,0.00012475,0.00000908,0.00002192,-0.000019 71,0.05315949,-0.00010670,-0.00025641,0.00015096,0.00018708,-0.0000329 8,-0.00005710,0.01836307,-0.01745394,0.00011674,0.00052189,0.00008318, -0.00003267,-0.00001368,-0.00014568,0.00006982,-0.00015201,0.00003904, -0.00002997,0.00093734,-0.00552088,-0.01004678,0.00000896,0.00009200,- 0.00000941,-0.00011236,0.00047901,-0.00008555,0.02559260,-0.20092626,- 0.04312878,-0.00000478,0.00022419,-0.00029404,0.00002060,-0.00002079,- 0.00000388,0.00008682,-0.00003290,-0.00000433,-0.00007845,-0.00004077, 0.00011545,-0.00000009,-0.00003454,-0.00005963,-0.03155915,0.24685983, -0.00006734,-0.00000387,-0.00011187,-0.00008579,0.00039937,-0.00015266 ,-0.00315470,0.00572403,0.00484454,-0.00103328,-0.00016224,0.00009129, -0.00004824,0.00022977,-0.00006363,0.00011857,-0.00006702,0.00000991,0 .00138509,-0.02059592,-0.01216748,-0.00002065,-0.00000750,0.00004279,- 0.00013574,-0.00012584,0.00037751,0.00579019,-0.04340028,-0.04185230,0 .00047683,-0.00029207,0.00011638,-0.00003743,0.00002761,-0.00000183,-0 .00005889,0.00001797,0.00001202,0.00007693,-0.00000935,-0.00004067,-0. 00000932,0.00000990,0.00009535,-0.00648984,0.04879110,0.04512363,-0.00 181781,0.00109738,-0.00033619,0.00295672,-0.00005851,0.00042211,-0.005 76435,0.00228778,-0.00281643,-0.05568535,-0.00899443,0.01907241,0.0001 3417,-0.00221249,0.00119220,-0.00100574,-0.00205250,-0.00147016,-0.001 01457,-0.00005265,0.00066923,0.00041477,0.00033455,0.00018977,-0.00025 787,0.00032413,-0.00003731,0.01552372,-0.00654776,-0.00153511,-0.14157 227,0.03931221,0.09881189,0.00027860,-0.00054838,0.00029939,0.00013666 ,-0.00022425,-0.00001562,-0.01793409,0.02074893,0.00735235,-0.00687265 ,0.00504419,0.01336852,-0.00153665,-0.00133228,0.00032869,0.27997724,0 .00141069,-0.00127712,0.00028955,-0.00273401,0.00001682,-0.00141205,0. 00583499,-0.00363523,0.00330781,-0.00483853,0.00956117,0.00652922,-0.0 0275655,-0.00010372,-0.00170700,0.00038250,0.00225698,-0.00016481,0.00 040683,-0.00012256,-0.00153242,-0.00010704,-0.00002312,0.00007593,0.00 020495,0.00007357,0.00005111,-0.00586316,-0.01937992,0.00799489,0.0261 8808,-0.05160280,-0.02057093,-0.00025532,-0.00025302,-0.00001512,0.000 13361,-0.00003627,0.00014460,0.02897078,-0.02091980,-0.01362545,0.0084 1265,-0.00028484,-0.00878051,-0.00157982,0.00015496,0.00162243,-0.1102 8772,0.20028311,0.00037353,-0.00022344,0.00007118,-0.00062202,0.000211 27,-0.00004683,0.00101104,-0.00129177,0.00089876,0.01814524,0.00578455 ,0.00124293,-0.00062872,0.00070323,-0.00051760,0.00038899,0.00037642,0 .00025299,0.00003049,-0.00085140,0.00001549,-0.00011398,-0.00010370,-0 .00006782,0.00009362,-0.00012943,-0.00011397,-0.00721051,0.01248279,0. 00564980,0.08822195,-0.02252268,-0.11653829,-0.00004862,0.00013659,-0. 00019280,-0.00006547,0.00008704,-0.00005454,0.00007134,-0.00404127,0.0 0612242,0.02776214,-0.01356262,-0.03054017,0.00218839,0.00092340,-0.00 157719,-0.12376281,-0.00899858,0.17733683,-0.00023253,-0.00012938,-0.0 0021451,-0.00108133,0.00001094,-0.00040057,0.00049605,-0.00269538,0.00 219964,-0.00049109,0.00033362,-0.00009335,0.00015165,0.00003164,-0.000 04714,-0.00051474,-0.00004353,-0.00015706,0.00110550,0.00161991,-0.001 81466,0.00016510,0.00023224,0.00007474,0.00000354,0.00040404,0.0001251 7,-0.02625896,-0.01543558,-0.01768289,0.00071877,0.00122184,-0.0031199 8,0.00005483,-0.00023883,0.00005422,0.00032248,-0.00012618,0.00011870, -0.00042876,-0.00043194,0.00052719,0.00051678,-0.00090699,-0.00031312, -0.00199731,0.00064810,0.00185258,-0.01004752,0.00742124,-0.01177627,0 .23381323,0.00006560,-0.00017644,-0.00002079,-0.00069765,0.00025099,-0 .00018840,-0.00003704,-0.00121055,0.00078065,0.00033884,0.00028232,0.0 0019509,-0.00008904,0.00018276,-0.00015396,-0.00001062,0.00022412,-0.0 0002086,0.00118022,-0.00034166,-0.00032893,0.00000178,0.00002727,0.000 00660,0.00008362,-0.00000324,0.00003029,-0.01523754,-0.00117705,-0.006 13005,-0.00139539,0.00228071,0.00043793,-0.00002551,-0.00011144,0.0000 0088,0.00007166,-0.00002528,0.00003430,-0.00090335,0.00007770,0.000470 21,-0.00080474,0.00018881,-0.00045313,0.00041644,-0.00011078,0.0006454 8,0.01201153,-0.00728615,0.01449945,0.03608024,0.02773593,-0.00000924, -0.00011616,-0.00008495,-0.00082223,-0.00036435,-0.00026122,0.00325225 ,-0.00143380,0.00129734,-0.00065130,0.00074033,0.00045678,0.00002705,- 0.00010530,0.00008622,-0.00051456,0.00009110,-0.00012274,-0.00266382,- 0.00139284,-0.00314463,0.00017520,0.00019336,0.00003243,0.00003067,0.0 0038308,-0.00005782,-0.00913778,-0.00244146,0.01408078,0.00216995,0.00 242358,-0.00450253,0.00009066,-0.00021869,-0.00003877,0.00032560,-0.00 012653,0.00004807,-0.00132598,-0.00021415,0.00098991,-0.00057482,-0.00 010132,-0.00138895,-0.00024770,0.00218115,-0.00053820,-0.01446549,0.01 004028,0.00287695,0.22014692,0.03158579,0.26148947,0.00021332,0.000176 24,-0.00029724,0.00017239,0.00130578,0.00064247,-0.03115544,-0.0069197 3,0.00391352,0.00007946,0.00052872,-0.00067019,-0.00004316,-0.00043683 ,-0.00011579,0.00099250,-0.00004816,0.00030176,-0.00503743,-0.00917325 ,0.01644566,-0.00045229,-0.00046149,-0.00013689,0.00007506,-0.00070086 ,0.00013593,-0.08121215,-0.01420218,0.04173221,-0.02119669,0.02879398, 0.00170338,-0.00000745,0.00061349,0.00004699,-0.00068226,0.00026664,-0 .00014159,-0.00255708,0.00197258,0.00230022,0.00096871,0.00185848,0.00 148558,0.00102327,-0.01300727,0.00111248,-0.05591395,0.04905919,0.0059 4198,-0.19629461,-0.03104964,-0.19580319,0.39102464,-0.00165738,0.0016 0644,-0.00030568,0.00461280,-0.00054065,0.00207503,-0.01305138,0.00674 894,-0.00499723,-0.00444971,-0.00196683,0.00067553,0.00112690,-0.00097 757,0.00133103,-0.00034096,-0.00244752,-0.00017240,-0.00782245,-0.0007 4219,0.01188865,0.00020979,0.00002453,-0.00004994,-0.00051965,0.000016 65,-0.00005362,-0.01591050,-0.04442313,0.01685361,0.03807811,-0.029861 68,-0.01141060,0.00027262,0.00020458,-0.00005022,-0.00024916,0.0000354 2,-0.00018397,0.00298656,-0.00109389,-0.00163241,-0.00072156,-0.000869 17,-0.00029876,-0.01714567,-0.02335642,0.00719609,0.05115171,-0.107424 59,0.01651809,-0.02799446,-0.02080865,-0.04112255,-0.00857904,0.225878 20,0.00015845,-0.00041232,0.00004634,-0.00088082,0.00068846,-0.0006514 2,0.00259255,0.00019473,0.00256988,0.00136967,-0.00071536,-0.00051798, -0.00033980,0.00048154,-0.00047598,0.00049990,0.00041364,0.00008548,0. 02221327,0.01749157,-0.01635475,-0.00021204,-0.00010675,0.00004138,0.0 0002044,-0.00028602,0.00031921,0.03608111,0.00837948,-0.06994254,-0.00 268283,-0.01347348,0.01164533,-0.00022303,0.00013276,0.00012271,-0.000 23062,0.00009756,0.00006354,0.00419890,-0.00055901,-0.00278748,0.00319 839,-0.00282954,0.00110157,-0.00041916,0.00140351,0.00579234,0.0027320 2,0.02675121,-0.04481880,-0.18947568,-0.04138984,-0.27121443,0.1213980 6,0.00373685,0.38497442||0.00000147,0.00000623,0.00000084,-0.00000222, 0.00001017,-0.00000148,0.00000314,-0.00000135,0.00000329,-0.00001694,- 0.00000396,-0.00001139,0.00000996,0.00000477,0.00000341,0.00000031,-0. 00000882,-0.00000130,-0.00000217,0.00000168,-0.00000940,-0.00000028,0. 00000018,0.00000086,0.00000043,-0.00000256,0.00000206,0.00001042,0.000 00368,0.00001567,0.00000090,-0.00001654,0.00001374,0.00000231,-0.00000 310,-0.00000078,0.00000191,-0.00000111,0.00000113,-0.00000205,0.000012 77,-0.00000353,-0.00000296,-0.00000174,-0.00000209,-0.00000026,0.00000 314,-0.00000987,0.00001423,-0.00001136,-0.00000297,0.00000282,0.000003 69,0.00000011,-0.00002102,0.00000423,0.00000172|||@ CHARLIE BROWN.."I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T..." LUCY.."OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT...." CHARLIE BROWN.."I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******" LUCY.."I'LL BET YOU TEN-TO-ONE YOU'RE WRONG......." SCHULZ Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 19 16:55:04 2018.