Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6100. 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 28-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\endo-product .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.86953 -0.42364 -0.92033 C -2.40415 0.87309 -0.71103 C -1.03126 1.12791 -0.54341 C -0.11897 0.06044 -0.58391 C -0.59973 -1.24708 -0.79405 C -1.96178 -1.48866 -0.96071 H -3.93421 -0.60833 -1.04941 H -3.11438 1.69894 -0.67493 H 0.10108 -2.07988 -0.82391 H -2.32018 -2.50432 -1.12023 O -1.95849 0.42851 -1.91269 O -1.47179 -2.08331 -1.57273 S -0.86441 -0.51191 -1.66366 C -0.63515 2.55798 -0.29083 H -0.97006 2.88243 0.71865 H -1.05514 3.24449 -1.05677 C 1.35281 0.24652 -0.43941 H 1.81048 -0.61214 0.09094 H 1.82497 0.27734 -1.44301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3935 estimate D2E/DX2 ! ! R2 R(1,6) 1.4 estimate D2E/DX2 ! ! R3 R(1,7) 1.0883 estimate D2E/DX2 ! ! R4 R(2,3) 1.4064 estimate D2E/DX2 ! ! R5 R(2,8) 1.0898 estimate D2E/DX2 ! ! R6 R(2,11) 1.3566 estimate D2E/DX2 ! ! R7 R(3,4) 1.4048 estimate D2E/DX2 ! ! R8 R(3,14) 1.5053 estimate D2E/DX2 ! ! R9 R(4,5) 1.4089 estimate D2E/DX2 ! ! R10 R(4,17) 1.4905 estimate D2E/DX2 ! ! R11 R(5,6) 1.3933 estimate D2E/DX2 ! ! R12 R(5,9) 1.0888 estimate D2E/DX2 ! ! R13 R(5,13) 1.1691 estimate D2E/DX2 ! ! R14 R(6,10) 1.0888 estimate D2E/DX2 ! ! R15 R(11,13) 1.464 estimate D2E/DX2 ! ! R16 R(12,13) 1.6872 estimate D2E/DX2 ! ! R17 R(14,15) 1.112 estimate D2E/DX2 ! ! R18 R(14,16) 1.111 estimate D2E/DX2 ! ! R19 R(17,18) 1.1082 estimate D2E/DX2 ! ! R20 R(17,19) 1.1095 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.7157 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.1629 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.1212 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.8315 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.5037 estimate D2E/DX2 ! ! A6 A(1,2,11) 70.8347 estimate D2E/DX2 ! ! A7 A(3,2,8) 119.6646 estimate D2E/DX2 ! ! A8 A(3,2,11) 81.0397 estimate D2E/DX2 ! ! A9 A(8,2,11) 119.4572 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.5281 estimate D2E/DX2 ! ! A11 A(2,3,14) 116.6813 estimate D2E/DX2 ! ! A12 A(4,3,14) 123.7702 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.2033 estimate D2E/DX2 ! ! A14 A(3,4,17) 122.9293 estimate D2E/DX2 ! ! A15 A(5,4,17) 117.857 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.8196 estimate D2E/DX2 ! ! A17 A(4,5,9) 119.623 estimate D2E/DX2 ! ! A18 A(4,5,13) 66.7088 estimate D2E/DX2 ! ! A19 A(6,5,9) 119.5572 estimate D2E/DX2 ! ! A20 A(6,5,13) 78.3892 estimate D2E/DX2 ! ! A21 A(9,5,13) 127.3217 estimate D2E/DX2 ! ! A22 A(1,6,5) 119.9015 estimate D2E/DX2 ! ! A23 A(1,6,10) 120.0288 estimate D2E/DX2 ! ! A24 A(5,6,10) 120.0696 estimate D2E/DX2 ! ! A25 A(2,11,13) 107.7789 estimate D2E/DX2 ! ! A26 A(5,13,11) 134.399 estimate D2E/DX2 ! ! A27 A(5,13,12) 57.024 estimate D2E/DX2 ! ! A28 A(11,13,12) 109.7802 estimate D2E/DX2 ! ! A29 A(3,14,15) 110.5044 estimate D2E/DX2 ! ! A30 A(3,14,16) 111.8325 estimate D2E/DX2 ! ! A31 A(15,14,16) 109.373 estimate D2E/DX2 ! ! A32 A(4,17,18) 110.9454 estimate D2E/DX2 ! ! A33 A(4,17,19) 109.6319 estimate D2E/DX2 ! ! A34 A(18,17,19) 106.1801 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.1952 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.676 estimate D2E/DX2 ! ! D3 D(6,1,2,11) 66.65 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -179.9568 estimate D2E/DX2 ! ! D5 D(7,1,2,8) 0.172 estimate D2E/DX2 ! ! D6 D(7,1,2,11) -113.502 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.1109 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 179.7727 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -179.959 estimate D2E/DX2 ! ! D10 D(7,1,6,10) -0.0753 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -0.1821 estimate D2E/DX2 ! ! D12 D(1,2,3,14) -178.5985 estimate D2E/DX2 ! ! D13 D(8,2,3,4) 179.6888 estimate D2E/DX2 ! ! D14 D(8,2,3,14) 1.2725 estimate D2E/DX2 ! ! D15 D(11,2,3,4) -61.4209 estimate D2E/DX2 ! ! D16 D(11,2,3,14) 120.1627 estimate D2E/DX2 ! ! D17 D(1,2,11,13) -75.6865 estimate D2E/DX2 ! ! D18 D(3,2,11,13) 51.4771 estimate D2E/DX2 ! ! D19 D(8,2,11,13) 170.5795 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 0.0845 estimate D2E/DX2 ! ! D21 D(2,3,4,17) 178.8918 estimate D2E/DX2 ! ! D22 D(14,3,4,5) 178.3823 estimate D2E/DX2 ! ! D23 D(14,3,4,17) -2.8105 estimate D2E/DX2 ! ! D24 D(2,3,14,15) 69.709 estimate D2E/DX2 ! ! D25 D(2,3,14,16) -52.3871 estimate D2E/DX2 ! ! D26 D(4,3,14,15) -108.6333 estimate D2E/DX2 ! ! D27 D(4,3,14,16) 129.2705 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -0.0028 estimate D2E/DX2 ! ! D29 D(3,4,5,9) -179.8306 estimate D2E/DX2 ! ! D30 D(3,4,5,13) 59.202 estimate D2E/DX2 ! ! D31 D(17,4,5,6) -178.8705 estimate D2E/DX2 ! ! D32 D(17,4,5,9) 1.3017 estimate D2E/DX2 ! ! D33 D(17,4,5,13) -119.6656 estimate D2E/DX2 ! ! D34 D(3,4,17,18) 145.8715 estimate D2E/DX2 ! ! D35 D(3,4,17,19) -97.1711 estimate D2E/DX2 ! ! D36 D(5,4,17,18) -35.3061 estimate D2E/DX2 ! ! D37 D(5,4,17,19) 81.6513 estimate D2E/DX2 ! ! D38 D(4,5,6,1) 0.0156 estimate D2E/DX2 ! ! D39 D(4,5,6,10) -179.868 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 179.8435 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -0.0401 estimate D2E/DX2 ! ! D42 D(13,5,6,1) -53.6413 estimate D2E/DX2 ! ! D43 D(13,5,6,10) 126.4751 estimate D2E/DX2 ! ! D44 D(4,5,13,11) -86.583 estimate D2E/DX2 ! ! D45 D(4,5,13,12) -172.5267 estimate D2E/DX2 ! ! D46 D(6,5,13,11) 44.5566 estimate D2E/DX2 ! ! D47 D(6,5,13,12) -41.3871 estimate D2E/DX2 ! ! D48 D(9,5,13,11) 163.0211 estimate D2E/DX2 ! ! D49 D(9,5,13,12) 77.0775 estimate D2E/DX2 ! ! D50 D(2,11,13,5) 29.5146 estimate D2E/DX2 ! ! D51 D(2,11,13,12) 92.2958 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.869530 -0.423644 -0.920329 2 6 0 -2.404152 0.873089 -0.711027 3 6 0 -1.031264 1.127906 -0.543409 4 6 0 -0.118967 0.060445 -0.583905 5 6 0 -0.599727 -1.247082 -0.794047 6 6 0 -1.961779 -1.488661 -0.960705 7 1 0 -3.934207 -0.608334 -1.049407 8 1 0 -3.114384 1.698944 -0.674929 9 1 0 0.101082 -2.079882 -0.823906 10 1 0 -2.320180 -2.504323 -1.120231 11 8 0 -1.958485 0.428508 -1.912693 12 8 0 -1.471791 -2.083308 -1.572729 13 16 0 -0.864410 -0.511906 -1.663663 14 6 0 -0.635152 2.557975 -0.290832 15 1 0 -0.970056 2.882425 0.718649 16 1 0 -1.055139 3.244491 -1.056774 17 6 0 1.352808 0.246518 -0.439408 18 1 0 1.810484 -0.612139 0.090942 19 1 0 1.824971 0.277342 -1.443007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393521 0.000000 3 C 2.434872 1.406361 0.000000 4 C 2.813027 2.428708 1.404777 0.000000 5 C 2.417851 2.785312 2.426852 1.408870 0.000000 6 C 1.399966 2.415760 2.808277 2.436733 1.393313 7 H 1.088259 2.156428 3.420181 3.901283 3.404697 8 H 2.150711 1.089848 2.163971 3.415478 3.875146 9 H 3.402493 3.874142 3.413325 2.164953 1.088844 10 H 2.161243 3.403147 3.897065 3.422136 2.155692 11 O 1.594037 1.356567 1.795504 2.298907 2.430061 12 O 2.265786 3.217469 3.400802 2.720952 1.437398 13 S 2.140290 2.279591 1.992936 1.431484 1.169090 14 C 3.778725 2.478864 1.505257 2.567099 3.838351 15 H 4.150222 2.852724 2.162146 3.222510 4.413413 16 H 4.094612 2.750078 2.178083 3.352338 4.522240 17 C 4.302155 3.818523 2.543906 1.490511 2.483747 18 H 4.791736 4.540068 3.392004 2.151876 2.644896 19 H 4.775240 4.333151 3.113007 2.136351 2.936695 6 7 8 9 10 6 C 0.000000 7 H 2.161785 0.000000 8 H 3.401617 2.477070 0.000000 9 H 2.150268 4.301146 4.963964 0.000000 10 H 1.088792 2.490958 4.300757 2.475978 0.000000 11 O 2.140521 2.392442 2.117114 3.423346 3.059464 12 O 0.984005 2.917689 4.220141 1.742032 1.049653 13 S 1.628625 3.132133 3.305728 2.023836 2.526718 14 C 4.310909 4.635160 2.651802 4.726090 5.399452 15 H 4.786454 4.908931 2.817947 5.305780 5.849903 16 H 4.820162 4.809714 2.602885 5.453441 5.886698 17 C 3.777444 5.390305 4.703277 2.669605 4.639125 18 H 4.013007 5.856781 5.493814 2.431722 4.702093 19 H 4.206051 5.840160 5.196935 2.985227 5.002411 11 12 13 14 15 11 O 0.000000 12 O 2.581021 0.000000 13 S 1.464034 1.687152 0.000000 14 C 2.986013 4.887201 3.370667 0.000000 15 H 3.731308 5.491871 4.148260 1.111972 0.000000 16 H 3.078699 5.368915 3.809884 1.111018 1.813962 17 C 3.628822 3.832865 2.643873 3.052359 3.699297 18 H 4.393476 3.963012 3.200585 4.022003 4.509700 19 H 3.815495 4.056862 2.811472 3.546971 4.389920 16 17 18 19 16 H 0.000000 17 C 3.894508 0.000000 18 H 4.939903 1.108165 0.000000 19 H 4.153094 1.109549 1.773242 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.893723 -1.480663 -0.434213 2 6 0 0.491193 -1.542282 -0.292391 3 6 0 1.259487 -0.367776 -0.202328 4 6 0 0.621979 0.882686 -0.260006 5 6 0 -0.778405 0.934266 -0.405537 6 6 0 -1.530654 -0.235325 -0.492138 7 1 0 -1.477713 -2.396439 -0.502174 8 1 0 0.984010 -2.513543 -0.253011 9 1 0 -1.279292 1.899856 -0.453786 10 1 0 -2.612059 -0.181213 -0.606602 11 8 0 -0.049533 -1.022243 0.837852 12 8 0 -2.041157 0.414002 0.042677 13 16 0 -0.434125 0.361505 0.553728 14 6 0 2.749867 -0.542460 -0.083797 15 1 0 3.174428 -0.924022 -1.038072 16 1 0 3.020391 -1.234077 0.742545 17 6 0 1.358581 2.173620 -0.148062 18 1 0 0.887799 2.954270 -0.778125 19 1 0 1.304001 2.544624 0.896197 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2055584 1.5529088 1.0420251 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.688891158509 -2.798048079058 -0.820543716651 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.928219315821 -2.914489764011 -0.552539016764 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 2.380085541207 -0.694996797326 -0.382344878643 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 1.175370714529 1.668034965428 -0.491339782465 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 -1.470971716213 1.765506099888 -0.766354153061 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 -2.892516996934 -0.444700267372 -0.930006420568 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 -2.792472077558 -4.528612601055 -0.948972061150 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 1.859509794809 -4.749908367205 -0.478121547002 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 -2.417512198909 3.590207372393 -0.857530540282 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -4.936076480346 -0.342442236895 -1.146312086006 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 O11 Shell 11 SP 6 bf 29 - 32 -0.093604251751 -1.931759396680 1.583310128976 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 O12 Shell 12 SP 6 bf 33 - 36 -3.857228006462 0.782349662196 0.080647564975 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 S13 Shell 13 SPD 6 bf 37 - 45 -0.820377094511 0.683145892073 1.046393344167 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom C14 Shell 14 SP 6 bf 46 - 49 5.196496373362 -1.025100175411 -0.158354254610 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 5.998799083242 -1.746148524777 -1.961671430848 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 51 - 51 5.707711398121 -2.332068183723 1.403206937284 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 C17 Shell 17 SP 6 bf 52 - 55 2.567346306432 4.107545940704 -0.279797368378 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.677696851348 5.582761935161 -1.470442821538 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 2.464204928998 4.808642671759 1.693566038105 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 387.2131663209 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) = 2.00442393144 A.U. after 40 cycles NFock= 39 Conv=0.95D-08 -V/T= 1.0554 ********************************************************************** 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 -- -1.76753 -1.47850 -1.29475 -1.06261 -1.03458 Alpha occ. eigenvalues -- -0.99723 -0.90909 -0.85120 -0.82283 -0.75696 Alpha occ. eigenvalues -- -0.71129 -0.69129 -0.65392 -0.64715 -0.60364 Alpha occ. eigenvalues -- -0.56371 -0.55009 -0.51989 -0.49839 -0.47710 Alpha occ. eigenvalues -- -0.46621 -0.45351 -0.44475 -0.40803 -0.36642 Alpha occ. eigenvalues -- -0.33530 -0.29155 -0.27379 -0.22566 Alpha virt. eigenvalues -- -0.04820 -0.02088 0.00595 0.04073 0.05271 Alpha virt. eigenvalues -- 0.07025 0.08853 0.11039 0.11180 0.12387 Alpha virt. eigenvalues -- 0.12659 0.15243 0.15923 0.16347 0.17504 Alpha virt. eigenvalues -- 0.18382 0.19331 0.20198 0.21783 0.23135 Alpha virt. eigenvalues -- 0.23902 0.27042 0.29273 0.34957 0.35728 Alpha virt. eigenvalues -- 0.36805 0.38306 0.39529 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.76753 -1.47850 -1.29475 -1.06261 -1.03458 1 1 C 1S 0.11083 -0.14630 0.25333 -0.34541 -0.33169 2 1PX 0.00262 -0.10980 0.08435 0.04365 -0.01028 3 1PY 0.09876 -0.05012 0.04295 -0.07673 -0.00600 4 1PZ 0.03388 -0.04475 0.09072 -0.01550 0.08809 5 2 C 1S 0.06722 -0.21403 0.28036 0.04955 -0.30164 6 1PX -0.03877 0.06703 -0.11514 0.18654 0.00978 7 1PY 0.05463 -0.11439 0.06718 0.10939 0.00894 8 1PZ 0.01802 -0.06999 0.12467 0.07474 0.10600 9 3 C 1S 0.06745 -0.19588 0.06079 0.34727 -0.23333 10 1PX -0.06500 0.12969 -0.04240 -0.03889 0.01954 11 1PY 0.01525 -0.01163 -0.11663 0.04588 0.02303 12 1PZ 0.00885 -0.03262 0.02607 0.05603 0.05457 13 4 C 1S 0.14126 -0.25480 -0.22960 0.30939 -0.17980 14 1PX -0.10168 0.08661 0.12335 0.06440 -0.02109 15 1PY -0.05019 0.09207 -0.05145 -0.07428 0.04464 16 1PZ 0.02773 -0.05297 -0.03134 0.07079 0.03542 17 5 C 1S 0.34952 -0.13212 -0.32560 -0.08642 -0.00162 18 1PX -0.06580 -0.20094 -0.09448 0.13236 -0.11206 19 1PY -0.16019 0.03200 -0.04390 0.10187 0.02731 20 1PZ 0.10054 -0.05277 -0.09920 -0.01596 0.10580 21 6 C 1S 0.40910 0.14589 0.13981 -0.17757 -0.20706 22 1PX -0.00139 -0.27808 -0.10969 -0.30358 0.03713 23 1PY 0.19496 0.16522 -0.11497 0.17340 0.17000 24 1PZ 0.16791 0.08131 0.05766 0.00808 0.11827 25 7 H 1S 0.01845 -0.02105 0.07477 -0.12571 -0.14371 26 8 H 1S 0.00674 -0.04071 0.07499 0.01981 -0.13155 27 9 H 1S 0.09023 -0.00580 -0.12159 -0.01355 0.02455 28 10 H 1S 0.14614 0.17040 0.12332 0.12167 -0.14864 29 11 O 1S 0.10510 -0.31696 0.48807 0.13632 0.52814 30 1PX -0.03415 -0.02186 -0.00056 0.21375 -0.07472 31 1PY 0.06787 -0.08976 -0.03743 0.08284 0.18642 32 1PZ -0.07658 0.15954 -0.17506 0.03514 0.14792 33 12 O 1S 0.43643 0.44374 0.13663 0.26129 0.07746 34 1PX 0.22207 -0.01341 -0.10906 -0.25402 0.12677 35 1PY -0.11831 -0.12376 -0.18431 -0.04482 0.15536 36 1PZ -0.11069 -0.13086 -0.05395 -0.09666 0.14757 37 13 S 1S 0.39681 -0.32917 -0.18358 0.01388 0.16866 38 1PX -0.10693 -0.18070 0.00391 0.27815 -0.07915 39 1PY -0.02278 0.07663 -0.30897 0.04436 -0.12637 40 1PZ -0.19779 0.10563 0.13089 0.04438 0.14573 41 1D 0 0.00310 0.00368 -0.03077 -0.01699 -0.03248 42 1D+1 0.03063 0.02250 0.00238 -0.04365 0.02843 43 1D-1 -0.01290 0.01568 0.03744 -0.02036 -0.03975 44 1D+2 0.01005 0.02779 -0.02331 0.00988 -0.03337 45 1D-2 -0.00212 0.01244 -0.00849 -0.01248 -0.03982 46 14 C 1S 0.00006 -0.01780 0.01369 0.14505 -0.10753 47 1PX -0.00512 0.02588 -0.01154 -0.08381 0.05635 48 1PY 0.00117 -0.00264 -0.01153 0.00369 0.01030 49 1PZ 0.00063 -0.00247 0.00276 0.00108 0.01383 50 15 H 1S -0.00006 -0.00473 0.00517 0.05118 -0.04811 51 16 H 1S 0.00048 -0.00815 0.01055 0.05839 -0.04270 52 17 C 1S 0.01147 -0.03687 -0.07664 0.11959 -0.06303 53 1PX -0.01533 0.02575 0.04801 -0.03650 0.01969 54 1PY -0.01226 0.03224 0.03597 -0.06752 0.03574 55 1PZ 0.00173 -0.00444 -0.00340 0.01068 0.00533 56 18 H 1S 0.00632 -0.01240 -0.03390 0.03797 -0.02318 57 19 H 1S 0.00643 -0.01677 -0.03364 0.05238 -0.02149 6 7 8 9 10 O O O O O Eigenvalues -- -0.99723 -0.90909 -0.85120 -0.82283 -0.75696 1 1 C 1S -0.06440 -0.13652 0.15519 0.10217 -0.09796 2 1PX 0.25204 -0.08382 0.03896 -0.11429 0.07116 3 1PY -0.14119 0.13918 -0.11753 0.00001 0.15225 4 1PZ 0.02540 -0.05141 0.08563 0.04494 0.00796 5 2 C 1S 0.39846 -0.04213 0.08969 -0.12672 -0.00132 6 1PX 0.03564 0.23036 -0.05995 -0.02148 0.00450 7 1PY -0.03860 0.12842 -0.09564 -0.07616 0.13501 8 1PZ 0.07922 -0.09403 -0.05881 0.06293 0.00375 9 3 C 1S 0.09543 0.33541 0.00735 0.00530 0.12979 10 1PX 0.01979 0.12005 0.04707 0.31459 -0.10691 11 1PY -0.20551 -0.07127 0.03069 0.01643 0.09820 12 1PZ -0.00723 0.00274 -0.00971 0.00964 -0.02103 13 4 C 1S -0.16638 -0.16679 0.08143 0.05838 0.12062 14 1PX -0.00442 0.10868 0.06675 0.10385 0.31799 15 1PY 0.01978 -0.23204 0.07412 0.24302 0.07689 16 1PZ -0.04396 -0.00386 0.07847 -0.02118 -0.04671 17 5 C 1S 0.15657 -0.14175 -0.20566 0.10787 -0.14842 18 1PX -0.21268 -0.11644 0.13259 -0.06924 -0.15618 19 1PY 0.07808 -0.20833 0.06533 0.11214 -0.13934 20 1PZ 0.03062 0.01955 0.25049 -0.02902 -0.11920 21 6 C 1S -0.21064 0.07434 -0.20849 0.09923 0.08416 22 1PX 0.08548 0.15892 -0.03627 0.02684 0.17536 23 1PY 0.28167 -0.01934 -0.12870 -0.05826 0.10274 24 1PZ -0.00145 0.07340 0.40760 -0.06001 0.05715 25 7 H 1S -0.03548 -0.09882 0.10906 0.08147 -0.14718 26 8 H 1S 0.19700 -0.01794 0.07239 -0.01195 -0.07621 27 9 H 1S 0.13807 -0.13167 -0.10080 0.11939 -0.08173 28 10 H 1S -0.16738 -0.11163 -0.12723 0.01790 -0.15408 29 11 O 1S -0.00923 -0.20032 -0.16595 0.25071 -0.07417 30 1PX 0.16793 0.01194 -0.13562 -0.10916 0.04293 31 1PY -0.26321 0.23620 -0.01379 -0.10791 -0.00348 32 1PZ -0.14293 0.05924 -0.04125 0.11236 -0.08554 33 12 O 1S 0.12657 -0.08674 0.27702 -0.09594 -0.03120 34 1PX 0.17526 0.20480 0.00452 0.06934 0.29445 35 1PY 0.33895 -0.04856 -0.10779 0.03261 0.00270 36 1PZ 0.03861 0.10557 0.52651 -0.07991 -0.00844 37 13 S 1S -0.13623 0.06652 0.16002 -0.06068 -0.18369 38 1PX -0.13861 -0.06759 -0.09798 -0.07010 -0.03007 39 1PY 0.13976 -0.16884 0.04555 0.02807 -0.11425 40 1PZ -0.04411 0.03901 0.10141 0.02932 -0.00043 41 1D 0 0.00280 -0.00171 -0.04366 -0.00648 -0.01340 42 1D+1 0.02460 0.02616 -0.02453 0.02565 0.02726 43 1D-1 0.01013 0.02723 0.00235 -0.02071 0.05611 44 1D+2 0.02529 0.03039 0.01949 -0.02675 0.04813 45 1D-2 -0.03427 -0.01512 0.02828 0.01066 0.00786 46 14 C 1S 0.09675 0.36565 0.06197 0.50449 -0.23646 47 1PX -0.03283 -0.09413 -0.00526 -0.00282 -0.07230 48 1PY -0.04157 -0.04800 -0.00124 -0.06977 0.09515 49 1PZ -0.00409 -0.01752 -0.00519 -0.01764 -0.00127 50 15 H 1S 0.04718 0.16629 0.03144 0.25717 -0.14574 51 16 H 1S 0.05462 0.16590 0.02738 0.25503 -0.15896 52 17 C 1S -0.06489 -0.22962 0.15120 0.34497 0.45931 53 1PX 0.01842 0.09270 -0.02916 -0.06363 -0.03867 54 1PY 0.03520 0.01480 -0.02228 -0.00884 0.00269 55 1PZ -0.00677 -0.00463 0.02197 0.00932 0.01972 56 18 H 1S -0.01717 -0.12221 0.06027 0.17531 0.22514 57 19 H 1S -0.02777 -0.10869 0.08050 0.16985 0.23515 11 12 13 14 15 O O O O O Eigenvalues -- -0.71129 -0.69129 -0.65392 -0.64715 -0.60364 1 1 C 1S 0.29858 0.07046 0.08894 0.07581 0.02853 2 1PX 0.01193 -0.09139 -0.28184 -0.30048 0.02767 3 1PY -0.17943 -0.04716 -0.30722 0.16699 -0.08725 4 1PZ -0.04972 -0.18545 -0.05417 -0.00548 -0.03265 5 2 C 1S -0.13150 0.22423 -0.01350 -0.14579 -0.10838 6 1PX -0.23843 0.23600 0.13911 0.08469 -0.22149 7 1PY 0.07516 -0.07513 -0.22774 0.37293 0.07129 8 1PZ -0.16104 -0.18106 0.14106 0.21372 0.22313 9 3 C 1S 0.15676 -0.01532 0.11692 0.17554 -0.20572 10 1PX -0.00713 -0.05734 0.03693 -0.04138 -0.04532 11 1PY 0.26761 -0.26606 0.14217 -0.11226 0.02267 12 1PZ -0.02695 0.06024 0.09257 0.08363 0.24950 13 4 C 1S 0.09327 -0.20255 0.11677 -0.07701 -0.12161 14 1PX 0.21423 -0.00815 0.12454 0.01099 -0.01650 15 1PY -0.18482 0.13424 -0.10258 0.00688 0.00163 16 1PZ 0.02535 0.14200 0.08765 0.00485 0.32339 17 5 C 1S -0.04091 -0.00910 -0.04644 0.10159 -0.18024 18 1PX -0.25137 -0.17593 -0.05631 -0.13119 -0.07632 19 1PY 0.06031 0.11259 -0.09518 0.31744 -0.22324 20 1PZ -0.04092 0.11787 0.06718 0.09364 0.21514 21 6 C 1S -0.11107 0.04324 0.06309 0.07245 -0.01516 22 1PX 0.02818 -0.06870 -0.02377 -0.02774 -0.03579 23 1PY 0.09243 -0.08907 0.01449 -0.29930 0.06233 24 1PZ -0.13077 -0.12772 0.03038 0.03788 -0.07614 25 7 H 1S 0.23938 0.10480 0.30926 0.04926 0.04862 26 8 H 1S -0.16560 0.21809 0.16598 -0.25994 -0.16668 27 9 H 1S 0.09306 0.09637 -0.07329 0.23712 -0.19769 28 10 H 1S -0.01072 0.09027 -0.08235 0.03942 0.00034 29 11 O 1S -0.05195 -0.06556 0.17617 0.00370 -0.15282 30 1PX -0.19486 0.08427 0.23954 0.27191 0.31692 31 1PY 0.18945 0.43064 -0.20784 -0.10308 -0.01754 32 1PZ -0.00548 0.15035 0.32687 -0.12875 -0.26618 33 12 O 1S 0.20483 -0.04707 -0.10715 0.06364 -0.03210 34 1PX -0.10153 -0.05095 0.30586 -0.04516 0.05552 35 1PY 0.44725 0.09785 -0.09539 0.07598 0.04388 36 1PZ -0.08169 -0.08088 -0.02794 0.24009 -0.14810 37 13 S 1S 0.00411 0.23110 -0.00813 -0.07155 0.13673 38 1PX 0.07065 0.02158 0.04160 -0.09788 0.14218 39 1PY -0.08895 -0.05984 0.09562 0.14521 0.11643 40 1PZ 0.06664 0.19636 0.05119 -0.01166 0.00326 41 1D 0 -0.03148 -0.03444 0.01021 -0.04193 -0.01448 42 1D+1 -0.00747 0.03485 0.01912 -0.00134 0.01950 43 1D-1 0.00297 -0.03633 -0.00561 0.01242 0.04444 44 1D+2 -0.00637 -0.04829 0.08829 0.00913 0.04328 45 1D-2 -0.03812 -0.05627 0.01166 -0.03596 -0.01323 46 14 C 1S 0.02670 -0.12552 -0.11998 -0.07429 0.12515 47 1PX -0.04375 -0.02723 -0.12329 -0.10515 0.17661 48 1PY 0.07291 -0.02523 0.08518 0.03449 -0.06164 49 1PZ -0.02144 0.02963 0.03436 0.03470 0.13160 50 15 H 1S 0.00162 -0.07783 -0.12402 -0.09196 0.04687 51 16 H 1S -0.03267 -0.04084 -0.09171 -0.05424 0.18261 52 17 C 1S -0.05628 0.20845 -0.09175 -0.04197 0.06089 53 1PX 0.04299 -0.01990 0.02216 -0.00682 0.03257 54 1PY -0.07479 0.12867 -0.10866 0.01947 0.06845 55 1PZ 0.00097 0.06335 0.01988 -0.00328 0.14590 56 18 H 1S -0.06546 0.14126 -0.10715 -0.00357 -0.00842 57 19 H 1S -0.04082 0.16821 -0.05639 -0.01761 0.13451 16 17 18 19 20 O O O O O Eigenvalues -- -0.56371 -0.55009 -0.51989 -0.49839 -0.47710 1 1 C 1S -0.08169 0.05600 0.03629 -0.02902 0.09406 2 1PX 0.17757 0.01931 0.07636 -0.16771 0.32629 3 1PY 0.14598 -0.30312 0.26340 -0.02982 0.01538 4 1PZ 0.19119 -0.02594 -0.24028 0.23871 -0.25754 5 2 C 1S 0.05722 -0.01732 0.07494 -0.06191 0.03278 6 1PX -0.08090 -0.08904 -0.07293 0.14207 -0.24873 7 1PY -0.11775 0.19143 -0.18129 -0.18023 0.18970 8 1PZ 0.01679 -0.07346 -0.03844 0.17081 -0.24955 9 3 C 1S 0.05519 -0.02520 -0.19680 0.00843 0.10071 10 1PX 0.11980 -0.14606 -0.19074 0.08934 0.18717 11 1PY 0.12519 -0.07447 0.17434 0.01845 -0.10178 12 1PZ 0.06522 -0.00582 0.09637 0.23266 0.06128 13 4 C 1S 0.02814 0.00996 0.19363 0.00945 -0.03890 14 1PX 0.17870 -0.11314 0.11329 -0.05537 -0.05304 15 1PY 0.01726 0.04149 0.08327 -0.00348 0.10212 16 1PZ 0.23884 -0.10819 0.02852 -0.01902 -0.00313 17 5 C 1S -0.04993 0.05130 -0.02848 0.05019 0.02864 18 1PX -0.21406 0.07178 -0.09928 0.01656 0.10899 19 1PY 0.34107 0.29707 0.15612 0.00798 -0.03891 20 1PZ 0.18285 -0.21602 -0.19684 -0.25852 0.08475 21 6 C 1S 0.02611 -0.09158 0.13847 -0.02338 0.00187 22 1PX -0.18499 -0.11533 0.13151 0.11614 -0.01822 23 1PY -0.07102 0.17905 -0.11663 0.05940 0.03554 24 1PZ 0.05840 0.22913 0.01186 0.08078 -0.04332 25 7 H 1S -0.21057 0.20888 -0.16608 0.06363 -0.08296 26 8 H 1S 0.07448 -0.15765 0.14270 0.14458 -0.21525 27 9 H 1S 0.18037 0.15031 0.11670 0.05306 -0.05400 28 10 H 1S 0.04587 -0.15307 -0.05097 -0.02944 0.00598 29 11 O 1S -0.08660 -0.06487 0.01832 -0.11410 0.09202 30 1PX -0.24055 0.07875 0.29563 -0.15603 0.04116 31 1PY -0.02801 0.26338 0.11649 0.09656 -0.06349 32 1PZ -0.16697 -0.10819 0.13787 -0.21615 0.32322 33 12 O 1S -0.23669 -0.13651 0.13673 0.04596 -0.00165 34 1PX 0.17429 0.34857 0.04832 -0.11435 0.03486 35 1PY -0.17125 -0.32598 0.05240 0.06088 -0.10709 36 1PZ -0.22395 -0.11184 0.19878 0.00590 0.02443 37 13 S 1S 0.13346 -0.10646 -0.07674 -0.03286 -0.02600 38 1PX 0.03077 0.08874 0.08818 0.04425 -0.04722 39 1PY 0.09494 -0.09969 -0.02917 -0.16513 0.10417 40 1PZ 0.13969 0.05079 0.07587 -0.07372 0.06362 41 1D 0 -0.08545 -0.03931 -0.02881 -0.00443 0.03599 42 1D+1 0.00570 -0.00688 -0.00005 -0.01407 0.01475 43 1D-1 0.00827 -0.01721 0.02278 0.01916 -0.03701 44 1D+2 -0.01809 -0.01227 0.05014 -0.02009 0.00222 45 1D-2 0.01160 -0.01315 0.00473 0.02427 0.00642 46 14 C 1S -0.01760 0.03954 0.04928 -0.01405 0.01114 47 1PX -0.11612 0.12833 0.28507 -0.14778 -0.26992 48 1PY 0.08927 -0.07480 -0.09437 -0.04399 0.00636 49 1PZ 0.01972 0.00418 0.12671 0.50491 0.37505 50 15 H 1S -0.07019 0.06970 0.05613 -0.36317 -0.32556 51 16 H 1S -0.05744 0.07577 0.19774 0.27357 0.16489 52 17 C 1S -0.11098 -0.03201 -0.07442 0.00207 -0.02287 53 1PX 0.01720 -0.04833 -0.04874 -0.01452 -0.02100 54 1PY -0.17620 0.03485 -0.24419 0.03276 -0.02276 55 1PZ 0.07790 -0.08254 -0.04129 -0.02985 0.00660 56 18 H 1S -0.17082 0.05065 -0.12562 0.03712 -0.02396 57 19 H 1S -0.04765 -0.06173 -0.12546 -0.01280 -0.01339 21 22 23 24 25 O O O O O Eigenvalues -- -0.46621 -0.45351 -0.44475 -0.40803 -0.36642 1 1 C 1S 0.00989 -0.01123 0.08318 -0.13182 0.06016 2 1PX -0.06908 0.15703 -0.04647 0.03208 -0.08547 3 1PY -0.03942 -0.04145 0.06586 -0.22349 0.18049 4 1PZ -0.01754 -0.15724 0.02527 -0.06218 -0.14670 5 2 C 1S 0.00735 -0.05699 -0.01021 0.01269 -0.03077 6 1PX 0.05368 -0.22896 0.06095 0.00383 -0.01295 7 1PY 0.06855 -0.24015 0.07677 0.02070 -0.15242 8 1PZ 0.07229 0.13178 -0.04419 0.00560 -0.02776 9 3 C 1S -0.06750 -0.01234 -0.02948 -0.00555 -0.02046 10 1PX 0.17462 0.37194 0.14891 -0.08350 0.08892 11 1PY -0.17693 0.17682 -0.22234 0.06922 0.12936 12 1PZ 0.01333 0.16739 0.04864 -0.09812 -0.08235 13 4 C 1S 0.10476 -0.12716 0.03027 -0.03205 0.01588 14 1PX 0.14352 -0.03884 -0.19784 0.25559 -0.11231 15 1PY 0.49449 -0.05559 0.18592 0.03892 -0.10669 16 1PZ -0.10155 -0.04508 0.26325 -0.23563 -0.26280 17 5 C 1S -0.04748 0.12334 -0.02621 0.21492 -0.04598 18 1PX 0.10689 -0.01048 0.08391 -0.07042 0.30827 19 1PY -0.14531 0.01952 0.02917 -0.10610 0.13599 20 1PZ 0.14414 -0.17654 -0.31006 0.04242 0.33862 21 6 C 1S -0.01043 0.00810 0.02901 -0.05009 -0.00920 22 1PX 0.00796 0.07197 0.19203 -0.08122 -0.13036 23 1PY 0.04102 0.02748 0.08726 0.02706 -0.13530 24 1PZ -0.05569 0.00953 0.11605 -0.12531 0.07228 25 7 H 1S 0.06726 -0.04346 0.02947 0.07066 -0.05078 26 8 H 1S -0.02285 0.05106 -0.04684 -0.00068 0.11741 27 9 H 1S -0.15482 0.09495 -0.00646 0.06020 -0.08224 28 10 H 1S -0.00292 0.03261 -0.11882 0.14654 -0.12921 29 11 O 1S -0.03120 -0.05153 0.00180 0.02449 0.08300 30 1PX 0.07627 0.32612 -0.05141 0.03860 0.08261 31 1PY 0.19681 0.20161 -0.00408 0.10474 0.20930 32 1PZ -0.22512 -0.12945 0.04280 -0.13033 -0.15857 33 12 O 1S 0.02478 -0.00931 0.12734 -0.14041 0.11412 34 1PX 0.00503 -0.12119 -0.00462 -0.14738 0.24681 35 1PY 0.11004 -0.16302 0.05077 -0.20501 0.21501 36 1PZ -0.09649 0.16837 -0.01673 0.20958 -0.21882 37 13 S 1S 0.00919 0.04831 -0.07903 -0.00730 -0.27789 38 1PX -0.05610 0.01423 0.19264 -0.26573 0.00555 39 1PY -0.02944 -0.08624 -0.01349 -0.07438 -0.02119 40 1PZ -0.00402 -0.03434 0.01426 -0.11564 -0.14876 41 1D 0 -0.00756 0.00912 -0.00130 0.01733 -0.03518 42 1D+1 0.04327 0.02086 -0.01170 0.03365 -0.00255 43 1D-1 -0.02162 0.00654 0.02558 -0.02911 -0.08273 44 1D+2 -0.07394 -0.00336 0.01558 -0.04727 -0.09214 45 1D-2 -0.03113 -0.03578 0.09311 -0.08454 -0.08619 46 14 C 1S -0.01471 0.06985 -0.00771 -0.01002 0.01829 47 1PX -0.11692 -0.25770 -0.11860 0.08077 -0.07047 48 1PY 0.04127 0.26028 0.04919 -0.03062 0.01733 49 1PZ -0.06975 -0.19498 -0.15752 0.08548 0.04406 50 15 H 1S -0.01104 0.03169 0.05110 -0.03186 -0.05175 51 16 H 1S -0.09504 -0.25656 -0.15443 0.08598 0.02081 52 17 C 1S -0.03637 0.00693 -0.06191 0.05738 -0.02446 53 1PX -0.14828 0.04216 0.01072 0.16606 0.07158 54 1PY -0.41970 0.14423 -0.17308 -0.23916 0.09015 55 1PZ -0.26402 -0.06388 0.46541 0.36147 0.19632 56 18 H 1S -0.09003 0.10110 -0.33961 -0.31920 -0.08732 57 19 H 1S -0.31596 -0.00472 0.25314 0.24484 0.16956 26 27 28 29 30 O O O O V Eigenvalues -- -0.33530 -0.29155 -0.27379 -0.22566 -0.04820 1 1 C 1S 0.08396 0.09883 -0.00458 -0.01380 -0.07313 2 1PX 0.02572 0.04498 0.03275 -0.08048 -0.11418 3 1PY 0.03713 0.07447 -0.01995 0.03502 0.01184 4 1PZ 0.13303 0.29337 0.02654 -0.12349 -0.28436 5 2 C 1S 0.00027 0.06509 0.06175 0.02932 0.03964 6 1PX 0.00547 -0.08882 0.07274 0.07615 0.09731 7 1PY 0.01086 0.03972 0.05654 0.05347 0.06433 8 1PZ -0.03203 0.25605 -0.08955 -0.08758 -0.03979 9 3 C 1S 0.00815 0.05245 0.08435 -0.11916 -0.02979 10 1PX -0.05846 -0.06756 -0.17700 0.06352 0.02942 11 1PY 0.01581 0.02092 -0.00590 -0.09115 0.09018 12 1PZ 0.05046 0.11574 0.59215 -0.16253 -0.30251 13 4 C 1S -0.10411 -0.00324 -0.03018 -0.05609 -0.00071 14 1PX 0.17114 -0.02912 -0.04911 -0.00605 0.00468 15 1PY 0.01628 0.01142 0.06529 -0.04015 0.00722 16 1PZ -0.05398 -0.37194 0.06406 0.03648 -0.07413 17 5 C 1S 0.11253 -0.02886 0.09165 -0.04233 -0.09759 18 1PX -0.06052 0.25069 0.07569 0.05161 -0.02912 19 1PY 0.00464 0.05106 -0.04295 0.07087 0.03844 20 1PZ 0.25445 -0.13357 0.09652 -0.10859 -0.04109 21 6 C 1S -0.11321 0.03368 -0.00147 -0.01328 -0.02009 22 1PX 0.36167 -0.04335 -0.08407 -0.01470 0.16161 23 1PY 0.02016 0.03352 -0.01751 0.00271 0.07240 24 1PZ 0.51780 -0.02939 -0.09348 0.02703 0.08230 25 7 H 1S 0.00282 -0.04658 -0.00423 0.02432 0.06387 26 8 H 1S -0.01783 -0.03820 0.00816 0.00113 0.03850 27 9 H 1S 0.07327 -0.04134 -0.01815 -0.00360 -0.01091 28 10 H 1S -0.02858 0.02981 0.01249 -0.05897 -0.01500 29 11 O 1S -0.03121 -0.19236 0.00515 0.05429 0.06840 30 1PX 0.17003 0.13277 -0.21019 -0.01648 -0.00907 31 1PY 0.01605 -0.01102 0.02854 -0.08422 -0.11776 32 1PZ 0.23044 0.21744 0.09641 -0.09095 -0.20541 33 12 O 1S -0.06575 -0.00473 0.00489 0.03843 -0.00812 34 1PX -0.37300 0.04628 0.05553 0.03074 -0.09293 35 1PY -0.08455 0.16216 0.00214 0.00866 -0.04997 36 1PZ -0.35735 -0.13468 0.07744 -0.02923 -0.11419 37 13 S 1S -0.08682 0.25807 -0.23950 0.13655 0.16917 38 1PX 0.06340 -0.21385 -0.09185 0.11946 -0.08548 39 1PY -0.02002 -0.02602 -0.05446 0.09206 0.08840 40 1PZ -0.11996 0.48712 -0.14462 -0.03946 0.19167 41 1D 0 0.05473 0.11264 -0.01977 -0.00774 0.02195 42 1D+1 0.10325 -0.04070 -0.00215 -0.01825 -0.01784 43 1D-1 -0.01695 0.00065 -0.07433 0.04766 0.08209 44 1D+2 -0.06885 0.00832 -0.02019 0.00739 -0.01052 45 1D-2 -0.02995 -0.00087 -0.02387 0.03414 0.03295 46 14 C 1S -0.00054 0.03349 0.14670 0.09408 0.15842 47 1PX 0.07460 0.05704 0.25948 0.11063 0.19172 48 1PY 0.03607 0.11001 0.51022 0.30579 0.48158 49 1PZ 0.00213 0.00358 0.04646 0.10790 0.16532 50 15 H 1S 0.02015 0.02082 0.06826 -0.07405 -0.10640 51 16 H 1S -0.00132 -0.02470 -0.12948 -0.00858 0.00039 52 17 C 1S 0.02933 0.02431 -0.00702 0.23341 -0.15067 53 1PX 0.06923 0.11049 -0.03640 0.73920 -0.40363 54 1PY -0.03736 -0.02820 -0.00549 -0.11835 0.08675 55 1PZ -0.02278 0.06441 -0.00627 -0.22219 0.12247 56 18 H 1S -0.01552 -0.07881 0.00779 -0.05631 0.04135 57 19 H 1S -0.01199 0.08174 -0.02085 -0.07799 0.04854 31 32 33 34 35 V V V V V Eigenvalues -- -0.02088 0.00595 0.04073 0.05271 0.07025 1 1 C 1S 0.01555 0.07467 0.00646 0.07008 -0.22102 2 1PX 0.01896 -0.04957 0.11562 0.05585 0.17615 3 1PY -0.03208 0.09598 -0.06774 0.01666 -0.31407 4 1PZ 0.56690 0.20226 0.12637 -0.23390 -0.07991 5 2 C 1S 0.05878 -0.00343 -0.01875 0.04097 -0.00384 6 1PX -0.06254 0.02622 0.04167 -0.06110 0.00861 7 1PY 0.00658 0.01417 -0.00219 0.00891 -0.01350 8 1PZ -0.20115 -0.04209 0.21881 0.57809 0.06995 9 3 C 1S -0.08766 0.03776 -0.00210 0.01313 0.02478 10 1PX 0.08185 -0.02468 0.01990 -0.00793 -0.03657 11 1PY -0.02931 0.08255 -0.03549 -0.14337 0.00772 12 1PZ -0.34072 -0.05563 -0.22271 -0.19503 -0.05167 13 4 C 1S 0.03232 -0.00392 -0.02197 0.07170 0.19924 14 1PX -0.09399 -0.00141 0.03266 -0.13472 -0.29838 15 1PY 0.02971 -0.02982 -0.00028 0.00397 -0.02006 16 1PZ 0.01504 0.04516 0.14751 -0.09565 0.09663 17 5 C 1S 0.04186 0.17036 -0.21856 0.13560 -0.05423 18 1PX -0.18095 0.06291 0.18360 -0.24072 -0.04755 19 1PY -0.15356 -0.07635 0.38824 -0.18522 -0.01129 20 1PZ -0.03529 0.18297 0.23917 0.13259 0.07291 21 6 C 1S 0.02714 0.11020 0.14254 -0.07188 0.20808 22 1PX -0.21809 0.25725 0.30577 -0.12411 0.25021 23 1PY -0.15080 0.24533 0.23327 -0.09209 -0.19429 24 1PZ 0.00900 -0.21528 -0.35134 0.01089 0.25783 25 7 H 1S -0.04631 0.05779 0.05523 -0.06803 0.00168 26 8 H 1S -0.03560 0.07015 -0.03745 -0.00967 -0.04471 27 9 H 1S -0.01200 -0.00809 0.01698 0.08740 -0.01595 28 10 H 1S 0.06054 -0.02562 0.06972 -0.15169 0.47450 29 11 O 1S -0.00761 0.08530 -0.11000 -0.15898 0.01534 30 1PX 0.29317 -0.05059 0.05654 -0.25991 -0.03673 31 1PY 0.14728 0.20959 0.00404 0.06142 0.07768 32 1PZ 0.12370 -0.13788 0.18383 0.18066 -0.07284 33 12 O 1S -0.04655 0.06470 0.08771 0.04059 -0.10538 34 1PX 0.08444 -0.03955 0.01598 -0.00178 0.07822 35 1PY 0.10554 -0.22003 -0.10030 -0.08531 0.22657 36 1PZ 0.13031 0.16123 0.07331 0.04181 0.01074 37 13 S 1S -0.07557 -0.30052 0.00066 -0.11169 -0.22204 38 1PX 0.17930 0.17030 -0.04135 0.31306 -0.12622 39 1PY -0.00856 0.40149 -0.30315 -0.13206 -0.02741 40 1PZ -0.13657 0.43624 -0.24151 0.08065 0.20607 41 1D 0 -0.01517 0.03189 -0.08070 0.04837 -0.02408 42 1D+1 0.04045 0.07509 -0.02695 0.06522 -0.03807 43 1D-1 -0.02264 -0.04876 -0.03858 -0.10340 -0.02029 44 1D+2 0.03951 -0.07867 -0.00631 -0.02104 0.05081 45 1D-2 -0.03254 -0.06154 0.03736 -0.01171 0.06937 46 14 C 1S 0.11292 -0.01219 0.02007 0.03639 0.02275 47 1PX 0.06257 0.01170 0.06443 0.05266 -0.03172 48 1PY 0.27911 -0.01113 0.08954 0.10725 0.01442 49 1PZ 0.09736 0.00212 0.02967 0.02752 -0.00002 50 15 H 1S -0.09337 -0.00274 -0.04403 -0.04175 -0.00748 51 16 H 1S 0.01111 0.01677 0.01546 0.00039 0.00445 52 17 C 1S -0.02367 -0.02076 -0.00472 0.02569 0.04569 53 1PX -0.11291 0.09562 0.00014 -0.00491 0.11265 54 1PY -0.00209 0.06094 0.01063 -0.04310 -0.02478 55 1PZ 0.02890 -0.03007 0.00545 -0.00405 -0.03502 56 18 H 1S 0.00759 0.01373 0.00761 -0.01504 -0.00971 57 19 H 1S 0.00654 -0.01802 -0.01945 0.01300 -0.01426 36 37 38 39 40 V V V V V Eigenvalues -- 0.08853 0.11039 0.11180 0.12387 0.12659 1 1 C 1S 0.05287 0.16070 -0.16268 0.29544 -0.03919 2 1PX -0.09844 0.41964 0.07685 0.22152 -0.29344 3 1PY 0.10158 -0.09353 -0.22048 0.29529 0.13181 4 1PZ -0.05307 0.03165 -0.02930 -0.06298 -0.06489 5 2 C 1S 0.11344 -0.16257 0.04616 -0.12542 0.10174 6 1PX -0.08129 0.28891 0.01350 0.39166 -0.37162 7 1PY 0.09158 0.01327 -0.02463 0.08482 -0.00644 8 1PZ 0.17245 0.25452 -0.01078 -0.00105 0.13852 9 3 C 1S 0.03408 0.04829 0.00029 -0.13690 0.08160 10 1PX 0.01943 0.04210 0.08993 0.20954 -0.11628 11 1PY 0.13126 -0.01692 -0.06552 0.03916 -0.09973 12 1PZ -0.23240 -0.04082 0.00498 0.04549 -0.01983 13 4 C 1S -0.07527 -0.03604 -0.23352 0.04971 -0.10861 14 1PX 0.14069 0.13913 0.43562 0.06255 0.12011 15 1PY -0.02833 -0.01518 -0.00210 -0.07650 0.07047 16 1PZ 0.56795 -0.00532 -0.01129 -0.03967 -0.09257 17 5 C 1S 0.22021 -0.05497 0.11135 0.04713 -0.06155 18 1PX 0.29860 -0.01140 0.38416 0.03048 -0.00046 19 1PY -0.12188 0.04432 -0.04354 -0.05291 0.13930 20 1PZ -0.14015 -0.24901 -0.01514 0.04972 -0.11544 21 6 C 1S -0.07873 -0.00011 0.33187 -0.21689 -0.06074 22 1PX -0.18707 0.03170 -0.02701 -0.12226 0.01640 23 1PY 0.05277 -0.21985 -0.13070 0.27095 0.26274 24 1PZ 0.11741 0.00708 0.09369 0.11705 0.15329 25 7 H 1S -0.02277 0.02524 -0.02488 0.14913 -0.03490 26 8 H 1S 0.05870 0.01241 -0.10617 0.00126 0.11471 27 9 H 1S 0.04572 -0.18816 0.19777 0.05549 -0.24564 28 10 H 1S -0.04183 -0.03669 0.01137 0.41865 0.40314 29 11 O 1S -0.02154 0.07580 -0.02710 -0.01598 -0.00151 30 1PX 0.02883 -0.06328 -0.08792 0.05282 -0.13619 31 1PY 0.13996 0.26015 -0.09710 -0.10214 0.12445 32 1PZ 0.06282 0.07306 -0.03681 -0.04233 0.14008 33 12 O 1S -0.08019 0.08460 0.02501 -0.16329 -0.15839 34 1PX -0.03528 0.03744 0.07448 0.13427 0.09412 35 1PY 0.09189 -0.01493 0.20455 0.07311 0.10918 36 1PZ -0.05101 -0.08773 0.09524 0.14255 0.14868 37 13 S 1S -0.16985 0.04679 0.04982 -0.02505 0.03078 38 1PX -0.37445 -0.12281 0.39180 0.14029 0.13394 39 1PY -0.07309 0.46901 -0.02301 -0.15173 0.25887 40 1PZ 0.05819 -0.21669 0.05121 0.05347 -0.21615 41 1D 0 0.03012 -0.10243 0.08183 0.02845 -0.10196 42 1D+1 -0.05610 -0.00697 0.15515 0.02912 0.06587 43 1D-1 -0.11293 0.06503 0.01901 -0.01557 0.04571 44 1D+2 -0.01064 -0.09346 -0.04141 0.07691 -0.04009 45 1D-2 0.03349 -0.03277 -0.01733 0.00291 -0.03304 46 14 C 1S -0.01748 -0.04740 -0.05555 -0.05974 0.03224 47 1PX 0.05008 0.11960 0.12300 0.11113 -0.04404 48 1PY 0.01437 0.00906 -0.01633 -0.03210 0.02776 49 1PZ 0.00152 0.01116 0.00966 0.00301 0.00193 50 15 H 1S -0.03293 -0.01171 -0.00475 -0.00961 0.00385 51 16 H 1S 0.04358 0.00221 -0.00425 -0.01544 0.00132 52 17 C 1S 0.00853 -0.04822 -0.08439 -0.01646 -0.03529 53 1PX 0.01372 -0.01746 -0.06782 -0.01704 -0.01978 54 1PY 0.00515 0.06727 0.08510 0.01360 0.05497 55 1PZ -0.01006 0.01501 0.03600 0.00811 0.01156 56 18 H 1S 0.06397 0.01186 0.02879 0.01080 -0.01210 57 19 H 1S -0.08706 0.00327 -0.00356 0.01145 0.00928 41 42 43 44 45 V V V V V Eigenvalues -- 0.15243 0.15923 0.16347 0.17504 0.18382 1 1 C 1S -0.21473 0.05814 0.11469 -0.35173 0.12861 2 1PX 0.07460 0.19311 0.08859 0.19662 -0.01276 3 1PY 0.05444 0.08859 -0.04893 0.33952 -0.18444 4 1PZ 0.01113 -0.04428 -0.01460 0.04675 0.01099 5 2 C 1S 0.24626 -0.25845 -0.29358 -0.09618 -0.29735 6 1PX 0.06289 0.03867 0.05687 -0.17682 -0.13632 7 1PY 0.44477 -0.22155 -0.01992 -0.04206 0.39833 8 1PZ 0.05708 -0.00164 -0.03541 0.02221 -0.00677 9 3 C 1S -0.14936 0.16432 0.23646 -0.04587 -0.08754 10 1PX 0.14209 -0.23586 -0.38299 -0.16298 0.06011 11 1PY 0.49318 -0.10702 0.26564 -0.15603 -0.10772 12 1PZ 0.05314 -0.07014 -0.14026 -0.01645 0.04072 13 4 C 1S -0.01959 -0.03816 -0.30349 -0.05354 0.02813 14 1PX -0.10129 -0.10582 -0.09351 0.03788 -0.01156 15 1PY 0.24139 0.05113 0.42659 -0.09906 -0.12832 16 1PZ -0.05897 0.00567 0.06757 0.01144 -0.04811 17 5 C 1S -0.01707 -0.04710 0.09193 -0.09616 -0.21630 18 1PX -0.10233 -0.03570 0.05819 0.09295 0.07146 19 1PY 0.06845 0.06783 -0.03786 -0.13982 -0.12292 20 1PZ 0.01691 0.05902 -0.03810 -0.01397 0.05254 21 6 C 1S 0.19957 0.43179 -0.17739 -0.11409 0.09205 22 1PX -0.07863 -0.28004 0.04692 0.04108 -0.01817 23 1PY 0.00683 0.30779 -0.12449 -0.14154 0.07507 24 1PZ 0.04926 0.17877 -0.05119 -0.03770 0.01572 25 7 H 1S 0.28048 0.12790 -0.09633 0.60871 -0.23039 26 8 H 1S 0.18501 -0.01022 0.20275 0.10982 0.59710 27 9 H 1S -0.12833 -0.08215 -0.00572 0.27071 0.32993 28 10 H 1S -0.13854 -0.26328 0.13586 0.04463 -0.02549 29 11 O 1S -0.05442 0.02894 -0.01837 -0.01420 0.00591 30 1PX -0.06097 0.04167 0.04151 -0.01157 0.00570 31 1PY -0.00050 -0.02323 -0.14126 0.02779 0.02651 32 1PZ 0.11003 -0.05743 -0.05046 0.04643 0.02600 33 12 O 1S -0.05830 -0.27488 0.10629 0.08169 -0.05216 34 1PX -0.09217 -0.25933 0.13770 0.08225 -0.03256 35 1PY 0.06813 0.17685 -0.03443 -0.03118 0.02373 36 1PZ 0.04918 0.15077 -0.02879 -0.06094 0.02069 37 13 S 1S 0.02097 -0.01738 0.06056 -0.01356 -0.00997 38 1PX 0.07671 -0.03732 0.14357 -0.01489 -0.03488 39 1PY -0.01538 0.00811 -0.11911 0.06706 0.06829 40 1PZ -0.06386 0.00750 0.03191 -0.02055 -0.04389 41 1D 0 -0.02276 -0.02246 0.04052 0.03180 0.01103 42 1D+1 0.04994 -0.00351 0.07916 -0.03000 -0.04821 43 1D-1 -0.00603 0.03650 0.01020 0.05369 0.07460 44 1D+2 -0.04000 -0.01440 -0.00727 0.01022 0.03340 45 1D-2 0.03290 0.01008 -0.02240 -0.00576 0.02204 46 14 C 1S -0.03505 0.04725 0.05282 0.08508 0.00718 47 1PX -0.05818 -0.06641 -0.18759 -0.14220 0.00521 48 1PY -0.06585 0.05779 0.06793 0.04658 0.00440 49 1PZ -0.03093 0.00417 -0.02753 0.00238 0.00807 50 15 H 1S 0.01995 0.00476 0.02788 0.00723 -0.00625 51 16 H 1S 0.04028 0.01330 0.09078 -0.01100 -0.03127 52 17 C 1S -0.06838 0.04095 -0.00577 0.04280 0.02807 53 1PX 0.09332 -0.00309 0.05585 -0.05431 -0.03746 54 1PY 0.15825 -0.05048 0.06877 -0.10790 -0.08915 55 1PZ 0.00866 -0.01454 0.00275 -0.00384 -0.00680 56 18 H 1S -0.03609 -0.01687 -0.05109 0.01781 0.01420 57 19 H 1S -0.00218 -0.00506 -0.04413 0.00085 0.01849 46 47 48 49 50 V V V V V Eigenvalues -- 0.19331 0.20198 0.21783 0.23135 0.23902 1 1 C 1S -0.13686 0.01035 -0.02022 0.00441 -0.00745 2 1PX 0.04350 -0.06243 0.03838 -0.00156 -0.00045 3 1PY 0.06348 0.06174 0.01525 0.00011 0.00290 4 1PZ 0.01367 -0.00008 0.00211 0.00164 0.00172 5 2 C 1S -0.21795 0.07812 -0.15252 0.01359 -0.01674 6 1PX -0.22461 -0.04540 -0.07760 0.00593 -0.02675 7 1PY 0.02376 -0.16508 0.01733 -0.00490 0.00215 8 1PZ -0.07965 0.01378 -0.03141 0.01817 -0.00403 9 3 C 1S 0.39726 0.33980 -0.11892 0.04443 -0.00495 10 1PX 0.31865 0.15353 -0.08800 0.02732 0.09157 11 1PY -0.12068 0.08003 -0.27966 0.05977 -0.09448 12 1PZ -0.00373 -0.01015 -0.00341 -0.09014 0.00521 13 4 C 1S -0.04329 0.09225 0.45857 -0.06001 0.06125 14 1PX -0.08330 -0.10756 0.32173 -0.04556 0.02602 15 1PY 0.00591 0.34307 0.20346 0.00833 -0.02979 16 1PZ 0.02727 -0.04362 0.02729 0.01558 -0.00655 17 5 C 1S 0.19830 -0.33343 0.11850 -0.00991 0.00622 18 1PX -0.07792 0.01895 -0.05810 0.00675 -0.01135 19 1PY 0.13485 -0.25216 0.02646 -0.00568 0.00424 20 1PZ -0.00830 0.02485 0.01487 -0.00306 0.00510 21 6 C 1S -0.02147 -0.03511 -0.02136 -0.00117 -0.00057 22 1PX 0.01851 -0.01832 -0.00818 -0.00124 0.00110 23 1PY -0.09882 0.08822 -0.04356 0.00321 -0.00261 24 1PZ -0.01723 0.00062 -0.01205 -0.00001 -0.00143 25 7 H 1S 0.14618 0.00793 0.03336 -0.00281 0.00538 26 8 H 1S 0.25366 -0.15272 0.12864 -0.01055 0.00569 27 9 H 1S -0.29572 0.45586 -0.10455 0.01077 -0.00807 28 10 H 1S -0.01615 0.01275 -0.03375 0.00485 -0.00294 29 11 O 1S -0.01968 0.03800 -0.01717 0.00070 -0.00074 30 1PX 0.05206 0.00757 0.04177 0.00591 0.00437 31 1PY -0.08318 0.07435 -0.03195 0.00702 0.00423 32 1PZ -0.04795 0.01191 -0.02934 0.00407 -0.00561 33 12 O 1S 0.04819 -0.04831 0.01109 -0.00010 -0.00040 34 1PX 0.00717 -0.01021 -0.02142 0.00442 -0.00351 35 1PY -0.00961 -0.01034 -0.01101 0.00158 -0.00150 36 1PZ -0.02425 0.00426 -0.02517 0.00342 -0.00199 37 13 S 1S 0.01288 0.01517 -0.01143 0.00163 -0.00237 38 1PX 0.02835 -0.06886 -0.05848 0.00723 -0.00745 39 1PY -0.12734 0.09691 -0.11329 0.00314 -0.00902 40 1PZ 0.07692 -0.09657 0.06585 -0.00636 0.00451 41 1D 0 0.03002 -0.06018 -0.01634 0.00277 -0.00228 42 1D+1 0.02632 -0.02098 -0.00309 0.00704 -0.00422 43 1D-1 -0.05738 0.07485 -0.06977 0.00324 -0.01175 44 1D+2 0.00654 -0.01787 0.04731 -0.01330 0.00573 45 1D-2 -0.00547 0.07110 0.05576 0.00106 0.01459 46 14 C 1S -0.21000 -0.14472 0.10104 -0.05801 -0.52243 47 1PX 0.48167 0.28769 -0.07754 -0.04808 -0.17944 48 1PY -0.09012 -0.05667 0.02021 -0.11346 0.35703 49 1PZ 0.01409 -0.00353 0.07494 0.65483 0.00390 50 15 H 1S -0.05936 -0.02614 0.02033 0.55354 0.48774 51 16 H 1S -0.02415 0.02072 -0.10968 -0.47041 0.55050 52 17 C 1S 0.04957 -0.10354 -0.25145 0.02651 -0.02699 53 1PX -0.01305 0.15049 0.20341 -0.01315 0.00754 54 1PY -0.06218 0.24513 0.52584 -0.04518 0.02287 55 1PZ -0.01881 0.01562 0.07537 -0.00104 0.00638 56 18 H 1S -0.00636 -0.06693 -0.03630 0.00427 0.01459 57 19 H 1S -0.00117 -0.01493 -0.03686 -0.00849 0.00756 51 52 53 54 55 V V V V V Eigenvalues -- 0.27042 0.29273 0.34957 0.35728 0.36805 1 1 C 1S 0.00002 0.00056 0.00825 -0.00583 0.01185 2 1PX -0.00181 0.00077 -0.00017 0.00984 -0.00031 3 1PY -0.00076 0.00262 0.00514 0.01081 -0.00036 4 1PZ -0.00106 -0.00051 -0.00012 0.00086 0.00991 5 2 C 1S 0.00038 -0.00860 -0.01050 -0.00001 0.02839 6 1PX -0.00031 -0.00448 -0.00462 0.00398 -0.00124 7 1PY -0.00125 -0.00790 0.00130 0.00690 -0.01763 8 1PZ -0.00275 -0.00198 -0.01155 0.00045 0.03539 9 3 C 1S 0.00632 0.02357 0.00235 0.00771 0.02337 10 1PX 0.00595 -0.02344 -0.03682 0.00440 -0.00424 11 1PY 0.00062 0.00836 0.00287 0.01393 0.01739 12 1PZ 0.01298 -0.00587 0.01535 -0.01658 -0.00177 13 4 C 1S 0.00947 0.02540 -0.03738 -0.11594 -0.07607 14 1PX -0.03077 0.00308 -0.00763 0.03923 0.04514 15 1PY 0.00807 0.10155 -0.09648 0.05048 0.06231 16 1PZ -0.07611 0.00637 -0.07718 -0.08946 -0.03840 17 5 C 1S -0.02081 -0.00190 0.03237 -0.00656 0.03489 18 1PX -0.02293 -0.00904 0.02896 0.04806 -0.01337 19 1PY 0.00325 -0.00885 -0.02408 -0.05595 0.11250 20 1PZ 0.00544 0.00197 0.00361 -0.03512 0.10053 21 6 C 1S 0.00357 -0.00679 -0.05489 0.04357 -0.01442 22 1PX 0.00076 -0.00474 -0.03348 0.06226 -0.02444 23 1PY 0.00448 -0.00045 -0.01600 -0.00119 -0.01103 24 1PZ 0.00133 -0.00391 -0.05309 0.02784 -0.02641 25 7 H 1S -0.00097 0.00075 -0.00044 0.01026 -0.00349 26 8 H 1S -0.00111 0.00153 0.00665 0.00293 -0.01159 27 9 H 1S -0.00561 -0.01302 0.00765 0.03030 -0.04357 28 10 H 1S 0.00138 -0.00016 -0.01605 -0.02870 -0.01527 29 11 O 1S 0.00019 -0.00285 0.00800 0.00485 0.07866 30 1PX -0.00300 0.00803 0.04999 -0.03674 -0.06243 31 1PY -0.00434 -0.00551 0.02498 -0.00972 0.20792 32 1PZ 0.00078 -0.00063 -0.02690 -0.03507 -0.03706 33 12 O 1S -0.00277 -0.00063 0.01146 -0.00810 0.00143 34 1PX 0.00015 -0.00126 -0.02335 -0.07095 -0.01802 35 1PY -0.00164 0.00126 0.00981 -0.00559 -0.00093 36 1PZ 0.00464 0.00031 -0.01681 -0.05184 -0.01199 37 13 S 1S 0.01249 -0.00082 0.00825 0.04173 -0.04114 38 1PX 0.01484 -0.00708 -0.04654 0.05227 0.00731 39 1PY 0.00948 -0.01804 0.01528 0.06738 0.06831 40 1PZ -0.00168 -0.00489 0.03164 0.01612 -0.09366 41 1D 0 0.01125 -0.02701 -0.35829 -0.44396 0.56821 42 1D+1 0.00574 0.03512 0.50822 -0.20358 -0.07530 43 1D-1 0.01497 -0.01019 -0.13029 -0.53445 0.18517 44 1D+2 -0.01689 -0.01829 -0.00257 0.61976 0.62724 45 1D-2 -0.01614 0.04100 0.74390 -0.17195 0.35817 46 14 C 1S -0.00375 0.00663 0.01153 -0.00198 -0.00281 47 1PX 0.00626 0.00352 -0.01134 0.00232 0.00496 48 1PY -0.00627 -0.01144 -0.00023 -0.00032 -0.00226 49 1PZ -0.00888 0.00071 -0.00407 0.00455 0.00117 50 15 H 1S -0.00600 -0.00681 -0.00355 0.00174 0.00042 51 16 H 1S 0.00319 -0.00932 -0.00177 -0.00083 0.00030 52 17 C 1S 0.08234 -0.53415 0.05433 0.00071 -0.01444 53 1PX 0.12958 0.21665 -0.03020 -0.00850 0.00059 54 1PY -0.08525 -0.34151 -0.02430 -0.01946 -0.00110 55 1PZ 0.64523 -0.02516 0.00698 0.01593 0.00811 56 18 H 1S 0.43080 0.59465 -0.02053 0.01012 0.00835 57 19 H 1S -0.59779 0.42327 -0.02431 -0.00235 0.00293 56 57 V V Eigenvalues -- 0.38306 0.39529 1 1 C 1S -0.00069 -0.00041 2 1PX -0.00390 -0.00031 3 1PY -0.00029 0.01057 4 1PZ -0.00228 -0.00299 5 2 C 1S 0.01967 -0.01016 6 1PX -0.00244 0.00501 7 1PY 0.00426 0.00237 8 1PZ 0.02317 -0.00995 9 3 C 1S -0.01086 0.00056 10 1PX 0.02613 -0.01111 11 1PY -0.01151 -0.00887 12 1PZ -0.01598 0.00222 13 4 C 1S 0.07767 0.10387 14 1PX -0.07651 -0.07570 15 1PY -0.00269 -0.03475 16 1PZ 0.03956 0.06781 17 5 C 1S 0.09099 -0.24117 18 1PX 0.10778 -0.01624 19 1PY 0.00815 0.07084 20 1PZ 0.03105 -0.12171 21 6 C 1S -0.03417 0.00756 22 1PX -0.02804 0.00424 23 1PY -0.01982 0.00557 24 1PZ -0.02982 0.00150 25 7 H 1S -0.00178 0.00383 26 8 H 1S -0.00435 0.00345 27 9 H 1S -0.01190 0.03632 28 10 H 1S -0.03666 0.00079 29 11 O 1S -0.00209 0.00622 30 1PX -0.05621 -0.02562 31 1PY 0.01512 -0.02709 32 1PZ 0.04592 -0.05860 33 12 O 1S 0.00503 -0.00570 34 1PX -0.05593 -0.00888 35 1PY -0.00920 -0.00146 36 1PZ -0.04330 0.00671 37 13 S 1S -0.04752 0.05476 38 1PX -0.07559 -0.10893 39 1PY -0.07481 0.05818 40 1PZ 0.05704 -0.06810 41 1D 0 -0.31530 0.40598 42 1D+1 0.44837 0.63750 43 1D-1 0.60218 -0.45070 44 1D+2 0.37286 0.05547 45 1D-2 -0.35895 -0.30303 46 14 C 1S -0.00458 0.00351 47 1PX 0.00452 -0.00363 48 1PY 0.00321 0.00203 49 1PZ 0.00351 -0.00090 50 15 H 1S 0.00204 -0.00067 51 16 H 1S 0.00073 0.00037 52 17 C 1S -0.00230 0.00125 53 1PX 0.01479 0.00867 54 1PY 0.00530 0.00403 55 1PZ -0.00252 -0.00821 56 18 H 1S -0.00051 -0.00433 57 19 H 1S -0.00029 0.00285 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13733 2 1PX -0.04896 1.02570 3 1PY -0.04106 0.04572 1.08603 4 1PZ -0.02862 -0.08548 0.01285 0.92405 5 2 C 1S 0.27834 0.46051 -0.01963 -0.01231 1.07058 6 1PX -0.46015 -0.57943 0.04309 0.08266 0.08333 7 1PY 0.02780 0.01475 0.09274 0.00794 -0.07237 8 1PZ -0.11227 -0.24091 0.00514 0.46539 -0.09593 9 3 C 1S 0.01877 0.01486 -0.01566 0.09180 0.28740 10 1PX -0.00051 0.00583 0.00485 -0.09463 -0.25799 11 1PY -0.00198 0.04660 0.00119 0.00582 -0.38381 12 1PZ 0.03352 0.03658 -0.01889 0.16451 0.00412 13 4 C 1S 0.01166 -0.03330 0.03375 0.00281 -0.01600 14 1PX -0.04258 0.02872 -0.05816 0.03196 0.00526 15 1PY 0.01907 0.01685 0.00063 -0.00010 0.03144 16 1PZ -0.02024 -0.00840 -0.00683 -0.09691 -0.02996 17 5 C 1S -0.05353 0.03228 -0.09142 -0.02562 -0.01324 18 1PX 0.05146 0.00063 0.06362 0.04873 0.01901 19 1PY 0.06833 -0.02921 0.10365 0.04703 0.02834 20 1PZ 0.01062 0.00012 0.02738 -0.05131 0.01187 21 6 C 1S 0.28767 -0.21881 0.44291 -0.10924 0.00134 22 1PX 0.21895 0.02043 0.26267 0.07771 -0.01169 23 1PY -0.36771 0.30309 -0.42522 0.09803 0.00250 24 1PZ 0.09764 -0.02322 0.05492 0.32820 -0.02559 25 7 H 1S 0.56372 -0.42602 -0.66712 -0.02494 -0.00664 26 8 H 1S -0.02218 -0.01187 -0.00724 0.01619 0.55223 27 9 H 1S 0.01620 0.00074 0.01398 0.02058 0.00636 28 10 H 1S 0.00601 -0.01672 0.01241 0.00494 0.01984 29 11 O 1S -0.03645 0.01831 0.00690 -0.03847 0.04124 30 1PX -0.07087 -0.03653 -0.02464 -0.46146 0.12877 31 1PY -0.07075 -0.06119 0.00851 -0.29381 -0.14375 32 1PZ -0.00159 -0.03861 -0.03572 -0.17397 -0.15648 33 12 O 1S 0.07844 -0.04092 0.10089 -0.07939 0.00587 34 1PX -0.00539 -0.05643 0.01401 -0.12138 0.01549 35 1PY 0.14810 -0.11253 0.16922 0.02446 -0.01311 36 1PZ -0.10079 0.00191 -0.07346 -0.21459 -0.00551 37 13 S 1S 0.01997 0.04950 -0.00798 0.20016 0.05030 38 1PX 0.00200 -0.03049 0.01118 -0.15844 -0.01683 39 1PY -0.07035 -0.00477 -0.04659 -0.12394 -0.03353 40 1PZ 0.07064 0.08550 0.00000 0.22585 0.05409 41 1D 0 0.01311 0.02802 -0.01230 0.04691 0.00709 42 1D+1 0.00041 0.00470 -0.00657 -0.02744 -0.00947 43 1D-1 0.01714 -0.00308 0.04154 0.03540 0.01225 44 1D+2 -0.01440 -0.00641 -0.02112 -0.02641 0.00176 45 1D-2 0.02820 -0.00920 0.04128 0.06676 -0.00974 46 14 C 1S 0.03052 0.04036 0.00838 -0.01712 -0.01575 47 1PX -0.02574 -0.02826 0.00179 0.04087 0.02426 48 1PY 0.02977 0.04524 0.01883 -0.00299 0.01551 49 1PZ 0.00785 0.01528 0.00621 -0.01426 -0.00486 50 15 H 1S -0.00155 -0.00324 -0.00541 0.03138 0.01408 51 16 H 1S -0.00242 -0.00039 -0.00026 -0.01428 -0.01018 52 17 C 1S -0.01241 -0.02923 0.00184 -0.03760 0.03454 53 1PX -0.02771 -0.09139 0.02934 -0.12534 0.03294 54 1PY 0.00599 0.01474 0.00250 0.01560 -0.04422 55 1PZ 0.01197 0.02352 -0.00252 0.04317 -0.01318 56 18 H 1S -0.00207 0.00994 -0.00618 0.00375 -0.01393 57 19 H 1S 0.00684 0.00666 0.00148 0.02633 -0.00262 6 7 8 9 10 6 1PX 0.96146 7 1PY -0.01871 1.08524 8 1PZ -0.01565 -0.07036 0.88089 9 3 C 1S 0.26906 0.40115 -0.03239 1.10917 10 1PX -0.12001 -0.31214 0.04786 0.00958 1.04985 11 1PY -0.37672 -0.40501 0.09710 0.00770 -0.03512 12 1PZ -0.03158 -0.03951 0.26015 0.09668 -0.09459 13 4 C 1S -0.00050 -0.02725 -0.01042 0.27686 -0.18374 14 1PX -0.00904 -0.01123 0.01555 0.24291 -0.04029 15 1PY 0.03219 0.04682 0.00854 -0.39689 0.23718 16 1PZ 0.04792 -0.00607 -0.11422 -0.08160 0.05660 17 5 C 1S 0.01619 0.00015 -0.01112 0.01935 -0.00709 18 1PX -0.02480 0.00577 0.03779 -0.02780 0.03652 19 1PY -0.02742 0.00114 -0.02233 0.00400 0.01210 20 1PZ -0.00412 0.00181 -0.07822 0.03914 -0.02379 21 6 C 1S 0.00940 -0.01344 0.03102 -0.01389 0.01149 22 1PX -0.01708 -0.00435 -0.02097 -0.03954 0.03968 23 1PY -0.03473 0.01911 -0.00487 -0.01066 0.01619 24 1PZ 0.02343 -0.01622 0.00456 -0.00308 0.00354 25 7 H 1S -0.00457 0.00107 0.00712 0.02838 -0.02139 26 8 H 1S 0.35312 -0.71768 0.01862 -0.01895 0.01710 27 9 H 1S -0.00486 -0.00281 -0.01603 0.04177 -0.02645 28 10 H 1S -0.01543 0.00351 0.04149 0.02426 -0.02137 29 11 O 1S -0.06912 0.06625 0.20326 -0.04611 0.01906 30 1PX -0.06516 0.05033 0.48095 0.01751 -0.05149 31 1PY 0.08441 -0.00740 -0.27746 -0.00551 -0.02613 32 1PZ 0.17218 -0.11767 -0.38517 0.08424 -0.04458 33 12 O 1S -0.01020 0.00017 -0.03738 -0.01219 0.01173 34 1PX -0.00174 0.00517 -0.00528 0.01967 -0.01814 35 1PY 0.04058 -0.00645 0.07177 0.01154 -0.01682 36 1PZ 0.02247 0.00683 -0.00880 0.01648 -0.01692 37 13 S 1S -0.06159 0.00651 0.15450 -0.01443 -0.00122 38 1PX 0.02206 -0.01002 -0.07960 0.03221 -0.03090 39 1PY -0.01138 0.01388 0.00160 -0.07718 0.08416 40 1PZ -0.09831 0.00649 0.16451 -0.01184 0.02582 41 1D 0 -0.01562 0.00225 0.03688 0.00300 0.00121 42 1D+1 0.00495 -0.01103 -0.01487 -0.02699 0.03662 43 1D-1 -0.01909 0.02346 0.05804 -0.01100 0.00062 44 1D+2 -0.00196 -0.00144 0.03771 0.04032 -0.04351 45 1D-2 0.01081 -0.01067 -0.01560 -0.03198 0.03536 46 14 C 1S -0.00904 0.00685 0.00261 0.25938 0.41622 47 1PX -0.00622 0.02100 -0.04339 -0.46893 -0.69590 48 1PY -0.01792 0.00489 -0.02725 0.12374 0.07739 49 1PZ -0.00682 0.00040 -0.01435 -0.01955 -0.07197 50 15 H 1S 0.00816 0.01087 0.01385 -0.00450 -0.01974 51 16 H 1S -0.00178 -0.00375 -0.00652 -0.02214 -0.01712 52 17 C 1S 0.04504 0.04258 -0.02724 -0.03840 0.01559 53 1PX 0.06413 0.04109 -0.06888 -0.11980 0.07553 54 1PY -0.04799 -0.05156 0.01642 0.02617 -0.02095 55 1PZ -0.02630 -0.01836 0.02307 0.03531 -0.02109 56 18 H 1S -0.01144 -0.01544 0.00077 0.03386 -0.01652 57 19 H 1S -0.01511 -0.00772 0.01948 0.02887 -0.01807 11 12 13 14 15 11 1PY 0.91077 12 1PZ 0.04710 1.20445 13 4 C 1S 0.40202 -0.08464 1.02809 14 1PX 0.32404 -0.09553 0.08850 0.92584 15 1PY -0.43058 0.14051 0.06230 0.07457 1.05869 16 1PZ -0.12897 0.30738 0.02429 -0.09522 0.02833 17 5 C 1S 0.00293 0.06092 0.11831 -0.24320 0.05869 18 1PX -0.05109 0.00512 0.37267 -0.54059 0.09294 19 1PY 0.01658 -0.04155 0.05383 -0.09295 0.05956 20 1PZ 0.05126 0.03430 -0.12470 0.18661 0.01323 21 6 C 1S 0.00397 0.03187 0.03191 -0.01896 0.01991 22 1PX -0.03907 0.00566 -0.04133 0.06036 0.04360 23 1PY -0.04225 0.00764 0.01719 -0.03554 0.03534 24 1PZ -0.00439 -0.03979 -0.04613 0.05367 -0.00722 25 7 H 1S -0.05836 -0.01035 0.00071 -0.00105 0.00724 26 8 H 1S -0.00078 0.00377 0.04262 0.01591 -0.04266 27 9 H 1S 0.04650 0.00443 0.00223 -0.00478 -0.00494 28 10 H 1S 0.01466 0.02413 -0.03946 0.07004 0.00585 29 11 O 1S -0.03187 -0.06145 0.01108 -0.01517 0.01613 30 1PX -0.01482 0.12807 -0.05225 0.05715 -0.00931 31 1PY 0.03206 0.14582 -0.05843 0.01828 0.06816 32 1PZ 0.04254 0.10164 0.01782 -0.00051 -0.02259 33 12 O 1S -0.00197 -0.00400 0.08663 -0.09703 -0.00322 34 1PX 0.02861 0.00333 0.08673 -0.08747 -0.01509 35 1PY 0.01158 0.00397 0.03679 -0.04671 -0.01548 36 1PZ 0.02420 0.05058 0.03347 -0.00422 -0.01099 37 13 S 1S -0.02229 -0.10870 0.16203 -0.16408 -0.10537 38 1PX 0.05358 0.01446 0.32857 -0.17400 -0.14696 39 1PY -0.04673 -0.10263 0.13871 -0.13359 0.08761 40 1PZ -0.06794 0.03093 -0.14908 0.12881 0.11361 41 1D 0 -0.01438 -0.01888 -0.01263 -0.03821 -0.00930 42 1D+1 -0.02282 0.01595 -0.08755 0.09153 0.06558 43 1D-1 -0.00655 -0.06165 -0.01740 0.05200 -0.03923 44 1D+2 0.04514 0.01539 0.05635 0.00947 -0.09117 45 1D-2 -0.03902 -0.02339 0.07185 -0.07459 0.02799 46 14 C 1S -0.01976 0.21033 -0.02404 0.00543 -0.00750 47 1PX 0.07491 0.16757 -0.00335 -0.01015 0.00534 48 1PY 0.10744 0.58473 -0.05631 0.02434 0.00380 49 1PZ 0.00369 0.30665 -0.00886 0.01107 -0.00742 50 15 H 1S 0.00312 -0.07886 0.01406 -0.00678 -0.00066 51 16 H 1S -0.01682 -0.02684 0.03382 0.02431 -0.03506 52 17 C 1S 0.00213 -0.09404 0.21957 0.27949 0.34469 53 1PX -0.02920 -0.28560 -0.27621 0.05572 -0.32549 54 1PY -0.01506 0.04845 -0.41954 -0.39876 -0.48613 55 1PZ 0.01318 0.06551 -0.04614 -0.06767 -0.06248 56 18 H 1S 0.01907 0.03951 0.00218 -0.04777 0.00439 57 19 H 1S 0.02714 -0.00945 -0.01752 -0.00970 -0.01821 16 17 18 19 20 16 1PZ 1.15500 17 5 C 1S -0.23570 1.03965 18 1PX -0.42760 -0.03276 1.15213 19 1PY -0.01255 0.08878 -0.05498 1.18718 20 1PZ 0.08861 0.00547 0.03362 -0.09060 1.49906 21 6 C 1S 0.01260 0.13760 -0.16504 -0.21678 -0.19583 22 1PX 0.03922 0.21858 -0.15193 -0.33002 -0.21150 23 1PY -0.01296 0.21161 -0.14715 -0.25626 -0.27602 24 1PZ 0.00565 -0.05443 0.08056 0.22282 0.25733 25 7 H 1S 0.00752 0.03797 -0.02556 -0.04811 -0.03250 26 8 H 1S -0.01327 -0.00172 0.00058 0.01282 0.00994 27 9 H 1S -0.00442 0.51572 -0.36283 0.64299 -0.18218 28 10 H 1S -0.02511 0.12077 -0.10239 -0.07398 0.02573 29 11 O 1S 0.03431 0.04554 -0.01769 0.02404 0.07897 30 1PX -0.13466 0.02775 0.01806 -0.00084 0.02839 31 1PY -0.13495 -0.00112 0.04568 0.09010 0.03494 32 1PZ -0.05804 0.05893 0.05043 -0.04308 -0.00807 33 12 O 1S 0.01482 -0.08185 -0.05002 -0.03181 -0.01435 34 1PX -0.00654 -0.04165 -0.05828 0.06278 0.06500 35 1PY -0.08020 0.00855 -0.10408 0.03253 0.13537 36 1PZ 0.05161 -0.02031 0.00219 -0.02590 -0.16405 37 13 S 1S 0.27293 0.25050 0.01793 -0.17154 0.20077 38 1PX 0.54004 -0.26228 0.11897 0.13610 -0.23648 39 1PY 0.22992 0.16042 0.04291 0.19051 0.32241 40 1PZ -0.08958 -0.47698 -0.03177 0.28932 -0.22329 41 1D 0 -0.14437 0.06945 0.10369 -0.13089 -0.06230 42 1D+1 0.00145 0.06133 -0.11510 -0.06175 0.10782 43 1D-1 0.08044 -0.10126 -0.10026 -0.04245 -0.14795 44 1D+2 0.11592 -0.06702 -0.07795 -0.06100 -0.12901 45 1D-2 0.13084 -0.06764 0.03927 -0.01851 -0.17016 46 14 C 1S 0.01282 0.03447 0.06677 0.00955 -0.00549 47 1PX -0.00419 0.00619 -0.01505 -0.00501 0.01836 48 1PY 0.02854 0.07907 0.12914 0.01841 0.00627 49 1PZ -0.00890 0.02163 0.03520 0.00696 0.00420 50 15 H 1S 0.01651 -0.00496 -0.02302 -0.00883 0.00526 51 16 H 1S -0.03704 -0.01208 -0.01818 0.00329 0.00180 52 17 C 1S -0.02067 -0.02286 0.01347 -0.01124 -0.03498 53 1PX -0.09729 -0.04953 0.03005 0.04916 -0.11269 54 1PY -0.00642 -0.00981 -0.00911 0.00696 0.02830 55 1PZ 0.14260 0.04724 0.02748 -0.01066 0.02380 56 18 H 1S -0.01360 -0.02507 -0.04771 -0.00063 0.01513 57 19 H 1S 0.02904 0.03525 0.05363 -0.00219 -0.00085 21 22 23 24 25 21 6 C 1S 0.92617 22 1PX -0.02017 1.08140 23 1PY -0.15956 0.00364 0.88861 24 1PZ -0.14567 0.35554 0.08926 1.30527 25 7 H 1S -0.02872 -0.03572 -0.01405 0.01491 0.81378 26 8 H 1S 0.03760 -0.00584 -0.05804 -0.00065 -0.01025 27 9 H 1S 0.01795 0.02669 -0.00454 0.06806 -0.00152 28 10 H 1S 0.32132 -0.38324 -0.08711 -0.29407 -0.00334 29 11 O 1S -0.01660 -0.05119 -0.02489 -0.04756 0.01598 30 1PX 0.03345 0.11563 0.00732 0.07671 -0.00200 31 1PY -0.04330 -0.01185 0.01939 0.04239 0.02425 32 1PZ 0.04646 0.15468 0.03614 0.09796 -0.00647 33 12 O 1S 0.22156 -0.29345 0.35203 0.37161 0.00259 34 1PX 0.31017 -0.12221 0.21960 0.02125 0.01890 35 1PY -0.31780 0.27989 0.07451 -0.46053 0.00386 36 1PZ -0.23826 0.09612 -0.34081 -0.02319 0.00182 37 13 S 1S 0.10627 0.05773 0.06078 -0.00904 0.00497 38 1PX -0.14700 0.06362 0.02046 0.06406 0.02418 39 1PY -0.08855 -0.16865 -0.03127 -0.08781 -0.03247 40 1PZ -0.07701 -0.23774 -0.03378 -0.07327 -0.04632 41 1D 0 0.01709 0.08768 0.05468 -0.01769 -0.00271 42 1D+1 0.02781 0.10246 0.03402 0.08194 0.00689 43 1D-1 0.04643 0.07105 0.00700 0.01253 -0.01314 44 1D+2 0.05802 0.01428 0.04314 -0.02736 0.00351 45 1D-2 0.04917 0.05129 0.01105 0.04288 -0.01087 46 14 C 1S 0.00060 -0.01744 0.00334 -0.01949 -0.00711 47 1PX -0.00981 -0.03037 -0.01403 -0.00372 -0.00327 48 1PY -0.00343 -0.05590 -0.00411 -0.04276 -0.01686 49 1PZ -0.00559 -0.02053 -0.00340 -0.01081 -0.00637 50 15 H 1S 0.00386 0.00493 -0.00078 0.00115 0.00198 51 16 H 1S -0.00441 -0.00093 -0.00413 0.00788 -0.00028 52 17 C 1S 0.00785 0.03240 0.02099 0.00800 0.01723 53 1PX -0.04266 -0.00485 0.00510 0.07004 0.02665 54 1PY -0.02301 -0.04791 -0.03126 0.00580 -0.01734 55 1PZ 0.01045 -0.00639 -0.00036 -0.01772 -0.00941 56 18 H 1S 0.00005 -0.00422 -0.00927 -0.00429 -0.00475 57 19 H 1S 0.00492 -0.00768 0.00222 -0.00825 -0.00398 26 27 28 29 30 26 8 H 1S 0.82438 27 9 H 1S 0.00970 0.67035 28 10 H 1S 0.00053 0.06385 0.57510 29 11 O 1S 0.01946 0.02727 -0.01441 1.86070 30 1PX 0.00053 0.00738 -0.03200 -0.04290 1.56372 31 1PY 0.02411 0.05056 -0.02224 -0.08702 0.06951 32 1PZ -0.02082 0.00099 0.01073 0.16049 0.04744 33 12 O 1S 0.01069 -0.03703 0.17630 0.02629 0.03393 34 1PX 0.01653 -0.05563 -0.50123 0.03954 -0.03032 35 1PY 0.03640 0.02280 -0.27593 0.00462 -0.05576 36 1PZ 0.00187 0.01870 -0.17315 0.03429 -0.02332 37 13 S 1S 0.00539 0.03800 0.13774 -0.00475 -0.02915 38 1PX 0.02429 -0.05127 -0.11266 0.12846 0.16437 39 1PY -0.07701 0.09937 0.01600 -0.30261 0.19320 40 1PZ -0.04449 -0.04126 0.01457 -0.07585 0.09204 41 1D 0 -0.01766 -0.05290 0.03095 -0.06807 0.06941 42 1D+1 0.00092 0.01874 -0.00216 0.02501 0.06702 43 1D-1 -0.01690 -0.02261 -0.01213 -0.08396 0.03936 44 1D+2 -0.01004 -0.02963 -0.03167 -0.08488 0.08624 45 1D-2 -0.00637 -0.03632 -0.02465 -0.05268 -0.10978 46 14 C 1S -0.00801 -0.00243 -0.00789 0.00251 -0.03788 47 1PX 0.00421 0.00234 0.00399 -0.02106 -0.03713 48 1PY -0.01799 -0.00311 -0.01377 -0.01327 -0.11132 49 1PZ -0.00333 -0.00003 -0.00480 -0.00950 -0.05584 50 15 H 1S 0.00983 0.00259 0.00726 -0.00587 0.03176 51 16 H 1S 0.01265 0.00393 0.00094 0.00359 0.00189 52 17 C 1S 0.00254 -0.00583 -0.00687 0.02226 0.00541 53 1PX 0.00808 -0.01027 -0.04935 0.03912 0.04598 54 1PY -0.00059 0.01872 -0.00729 -0.02112 0.00238 55 1PZ 0.00054 0.00309 0.01075 -0.00997 -0.00949 56 18 H 1S 0.00037 0.02267 0.00327 -0.00656 -0.01065 57 19 H 1S 0.00334 0.00857 0.00440 -0.00658 0.00870 31 32 33 34 35 31 1PY 1.41522 32 1PZ -0.16654 1.57340 33 12 O 1S 0.01422 -0.01358 1.60495 34 1PX 0.00032 -0.07979 -0.11749 1.65784 35 1PY 0.03324 -0.02241 0.29524 -0.02165 1.52464 36 1PZ -0.06829 -0.07499 0.18126 -0.01925 -0.10529 37 13 S 1S 0.29516 0.03304 -0.05589 0.01260 -0.00158 38 1PX 0.12677 -0.08747 -0.07203 -0.20291 -0.00300 39 1PY -0.55148 0.14340 -0.00039 0.05010 0.10733 40 1PZ 0.11004 0.43434 -0.02547 0.09723 0.12341 41 1D 0 -0.08812 0.15292 -0.03375 -0.09647 0.01131 42 1D+1 0.04664 0.03335 -0.02949 -0.00387 -0.02839 43 1D-1 -0.10143 -0.08636 0.00894 -0.00647 -0.02340 44 1D+2 -0.17262 0.08103 0.04824 0.11910 -0.03315 45 1D-2 -0.16280 0.05832 0.01956 0.00917 -0.06797 46 14 C 1S 0.01071 0.00267 0.01256 0.01684 0.00289 47 1PX -0.01456 0.05763 -0.00731 0.00924 0.00765 48 1PY 0.00742 0.06332 0.01924 0.03941 0.01193 49 1PZ -0.00863 0.02635 0.00534 0.01249 0.00336 50 15 H 1S 0.01298 0.00784 -0.00504 -0.00380 0.00038 51 16 H 1S -0.01246 -0.00587 -0.00236 -0.00117 -0.00039 52 17 C 1S -0.01626 -0.04727 0.00471 -0.01321 -0.00545 53 1PX -0.11133 -0.09687 0.00645 -0.02677 0.00392 54 1PY -0.01420 0.04015 -0.00146 0.01419 0.00933 55 1PZ 0.04116 0.02846 -0.00152 0.00879 0.00108 56 18 H 1S -0.01101 0.01405 -0.00143 0.00334 -0.00424 57 19 H 1S 0.02543 0.01551 0.00081 0.00706 0.00873 36 37 38 39 40 36 1PZ 1.67704 37 13 S 1S 0.15261 1.52869 38 1PX -0.34342 -0.00531 0.81654 39 1PY -0.01888 0.08110 0.02911 0.64786 40 1PZ -0.01041 0.34095 -0.10805 -0.06450 0.99875 41 1D 0 -0.06270 0.04099 -0.06737 0.01509 0.03692 42 1D+1 -0.07926 -0.02010 -0.05005 -0.02019 -0.05781 43 1D-1 0.03157 0.02647 0.04982 -0.00089 0.04154 44 1D+2 0.11628 0.02991 0.03426 0.07464 0.05277 45 1D-2 0.02152 0.02582 0.08792 0.04505 0.03246 46 14 C 1S 0.00860 -0.01859 -0.00250 -0.00245 -0.02684 47 1PX 0.00900 -0.05237 -0.02457 -0.01384 -0.03497 48 1PY 0.02349 -0.09033 -0.03850 -0.01284 -0.07564 49 1PZ 0.00482 -0.03052 -0.01581 -0.00551 -0.03063 50 15 H 1S 0.00430 -0.00301 0.00489 -0.01068 0.01249 51 16 H 1S -0.00531 0.01638 0.00553 0.00115 -0.00039 52 17 C 1S -0.01097 0.07530 0.02588 0.04544 0.00805 53 1PX -0.07734 0.22564 0.05181 0.06894 -0.00279 54 1PY -0.00635 -0.04082 -0.00669 -0.05502 -0.03307 55 1PZ 0.02170 -0.09628 -0.03692 -0.01816 0.01098 56 18 H 1S 0.00898 0.00689 0.03478 -0.01114 -0.02440 57 19 H 1S 0.00469 -0.03771 -0.03844 -0.01223 0.01895 41 42 43 44 45 41 1D 0 0.07501 42 1D+1 0.00334 0.05241 43 1D-1 0.00088 -0.00769 0.06257 44 1D+2 0.00682 -0.02021 0.04591 0.08969 45 1D-2 0.00924 -0.02605 0.03816 0.04490 0.07933 46 14 C 1S -0.00003 -0.00020 -0.01710 -0.01136 -0.00066 47 1PX -0.00217 -0.01146 -0.00556 0.01374 -0.01280 48 1PY -0.00148 -0.00506 -0.04229 -0.01544 -0.01272 49 1PZ -0.00025 -0.00440 -0.01062 -0.00304 -0.00520 50 15 H 1S -0.00081 0.00022 -0.00069 0.00651 -0.00188 51 16 H 1S 0.00077 -0.00355 0.00867 0.00468 -0.00164 52 17 C 1S -0.00194 0.01573 0.02619 -0.00864 0.01359 53 1PX 0.02849 -0.01470 0.07288 0.00390 0.00656 54 1PY 0.01598 -0.02731 -0.00735 0.01878 -0.02279 55 1PZ 0.00124 -0.00180 -0.02961 -0.00752 -0.00743 56 18 H 1S -0.00757 -0.00331 0.00588 0.01588 -0.00022 57 19 H 1S 0.01279 -0.00407 -0.01416 -0.00839 -0.01052 46 47 48 49 50 46 14 C 1S 1.16837 47 1PX 0.11797 0.97254 48 1PY 0.04239 0.04739 1.00242 49 1PZ -0.00538 -0.03643 -0.08089 1.04947 50 15 H 1S 0.58996 0.39108 -0.06795 -0.66889 0.84911 51 16 H 1S 0.52937 0.18036 -0.51654 0.63372 -0.01439 52 17 C 1S 0.04261 0.07103 0.15491 0.05452 -0.03140 53 1PX 0.15436 0.16729 0.46441 0.15672 -0.10246 54 1PY -0.01774 -0.05353 -0.08580 -0.03172 0.01468 55 1PZ -0.04356 -0.05043 -0.13176 -0.04421 0.02845 56 18 H 1S -0.00642 -0.02317 -0.03666 -0.01512 0.01034 57 19 H 1S -0.01460 -0.01927 -0.04666 -0.01436 0.00891 51 52 53 54 55 51 16 H 1S 0.89712 52 17 C 1S 0.00347 1.16079 53 1PX -0.00454 0.22137 1.30216 54 1PY -0.00518 0.07591 -0.09929 0.90265 55 1PZ 0.00287 -0.03790 -0.06892 -0.03158 1.11219 56 18 H 1S -0.00117 0.54892 -0.28335 0.55523 -0.53003 57 19 H 1S 0.00629 0.54807 0.04610 0.23481 0.78336 56 57 56 18 H 1S 0.88349 57 19 H 1S 0.00849 0.89510 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13733 2 1PX 0.00000 1.02570 3 1PY 0.00000 0.00000 1.08603 4 1PZ 0.00000 0.00000 0.00000 0.92405 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.07058 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.96146 7 1PY 0.00000 1.08524 8 1PZ 0.00000 0.00000 0.88089 9 3 C 1S 0.00000 0.00000 0.00000 1.10917 10 1PX 0.00000 0.00000 0.00000 0.00000 1.04985 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.91077 12 1PZ 0.00000 1.20445 13 4 C 1S 0.00000 0.00000 1.02809 14 1PX 0.00000 0.00000 0.00000 0.92584 15 1PY 0.00000 0.00000 0.00000 0.00000 1.05869 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.15500 17 5 C 1S 0.00000 1.03965 18 1PX 0.00000 0.00000 1.15213 19 1PY 0.00000 0.00000 0.00000 1.18718 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.49906 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 0.92617 22 1PX 0.00000 1.08140 23 1PY 0.00000 0.00000 0.88861 24 1PZ 0.00000 0.00000 0.00000 1.30527 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.81378 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.82438 27 9 H 1S 0.00000 0.67035 28 10 H 1S 0.00000 0.00000 0.57510 29 11 O 1S 0.00000 0.00000 0.00000 1.86070 30 1PX 0.00000 0.00000 0.00000 0.00000 1.56372 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.41522 32 1PZ 0.00000 1.57340 33 12 O 1S 0.00000 0.00000 1.60495 34 1PX 0.00000 0.00000 0.00000 1.65784 35 1PY 0.00000 0.00000 0.00000 0.00000 1.52464 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 1.67704 37 13 S 1S 0.00000 1.52869 38 1PX 0.00000 0.00000 0.81654 39 1PY 0.00000 0.00000 0.00000 0.64786 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.99875 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1D 0 0.07501 42 1D+1 0.00000 0.05241 43 1D-1 0.00000 0.00000 0.06257 44 1D+2 0.00000 0.00000 0.00000 0.08969 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.07933 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.16837 47 1PX 0.00000 0.97254 48 1PY 0.00000 0.00000 1.00242 49 1PZ 0.00000 0.00000 0.00000 1.04947 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.84911 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.89712 52 17 C 1S 0.00000 1.16079 53 1PX 0.00000 0.00000 1.30216 54 1PY 0.00000 0.00000 0.00000 0.90265 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.11219 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.88349 57 19 H 1S 0.00000 0.89510 Gross orbital populations: 1 1 1 C 1S 1.13733 2 1PX 1.02570 3 1PY 1.08603 4 1PZ 0.92405 5 2 C 1S 1.07058 6 1PX 0.96146 7 1PY 1.08524 8 1PZ 0.88089 9 3 C 1S 1.10917 10 1PX 1.04985 11 1PY 0.91077 12 1PZ 1.20445 13 4 C 1S 1.02809 14 1PX 0.92584 15 1PY 1.05869 16 1PZ 1.15500 17 5 C 1S 1.03965 18 1PX 1.15213 19 1PY 1.18718 20 1PZ 1.49906 21 6 C 1S 0.92617 22 1PX 1.08140 23 1PY 0.88861 24 1PZ 1.30527 25 7 H 1S 0.81378 26 8 H 1S 0.82438 27 9 H 1S 0.67035 28 10 H 1S 0.57510 29 11 O 1S 1.86070 30 1PX 1.56372 31 1PY 1.41522 32 1PZ 1.57340 33 12 O 1S 1.60495 34 1PX 1.65784 35 1PY 1.52464 36 1PZ 1.67704 37 13 S 1S 1.52869 38 1PX 0.81654 39 1PY 0.64786 40 1PZ 0.99875 41 1D 0 0.07501 42 1D+1 0.05241 43 1D-1 0.06257 44 1D+2 0.08969 45 1D-2 0.07933 46 14 C 1S 1.16837 47 1PX 0.97254 48 1PY 1.00242 49 1PZ 1.04947 50 15 H 1S 0.84911 51 16 H 1S 0.89712 52 17 C 1S 1.16079 53 1PX 1.30216 54 1PY 0.90265 55 1PZ 1.11219 56 18 H 1S 0.88349 57 19 H 1S 0.89510 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.173107 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.998176 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.274241 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167631 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.878026 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.201441 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.813780 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.824376 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.670352 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.575102 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.413037 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.464470 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.350854 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.192789 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.849108 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.897125 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.477791 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.883489 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.895103 Mulliken charges: 1 1 C -0.173107 2 C 0.001824 3 C -0.274241 4 C -0.167631 5 C -0.878026 6 C -0.201441 7 H 0.186220 8 H 0.175624 9 H 0.329648 10 H 0.424898 11 O -0.413037 12 O -0.464470 13 S 1.649146 14 C -0.192789 15 H 0.150892 16 H 0.102875 17 C -0.477791 18 H 0.116511 19 H 0.104897 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013113 2 C 0.177448 3 C -0.274241 4 C -0.167631 5 C -0.548378 6 C -0.201441 11 O -0.413037 12 O -0.039572 13 S 1.649146 14 C 0.060978 17 C -0.256384 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2556 Y= -4.4986 Z= 1.7322 Tot= 7.1315 N-N= 3.872131663209D+02 E-N=-6.938993344577D+02 KE=-3.620421107293D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.767528 -1.525131 2 O -1.478505 -1.258779 3 O -1.294747 -1.130833 4 O -1.062614 -0.957548 5 O -1.034582 -0.907959 6 O -0.997226 -0.868845 7 O -0.909095 -0.865943 8 O -0.851202 -0.711337 9 O -0.822825 -0.839082 10 O -0.756959 -0.749348 11 O -0.711291 -0.599609 12 O -0.691293 -0.620527 13 O -0.653916 -0.556519 14 O -0.647151 -0.554641 15 O -0.603641 -0.549721 16 O -0.563709 -0.484084 17 O -0.550088 -0.407379 18 O -0.519892 -0.474021 19 O -0.498391 -0.488808 20 O -0.477100 -0.451649 21 O -0.466209 -0.456587 22 O -0.453511 -0.397870 23 O -0.444751 -0.464520 24 O -0.408031 -0.386993 25 O -0.366423 -0.290254 26 O -0.335295 -0.194385 27 O -0.291545 -0.258998 28 O -0.273794 -0.311231 29 O -0.225657 -0.339507 30 V -0.048200 -0.303379 31 V -0.020885 -0.238797 32 V 0.005951 -0.148843 33 V 0.040726 -0.188274 34 V 0.052708 -0.178596 35 V 0.070254 -0.210750 36 V 0.088527 -0.195947 37 V 0.110394 -0.128602 38 V 0.111797 -0.161389 39 V 0.123873 -0.184242 40 V 0.126588 -0.152141 41 V 0.152431 -0.202945 42 V 0.159228 -0.087252 43 V 0.163474 -0.190661 44 V 0.175045 -0.240878 45 V 0.183823 -0.260281 46 V 0.193305 -0.224523 47 V 0.201983 -0.225089 48 V 0.217834 -0.211166 49 V 0.231353 -0.244903 50 V 0.239021 -0.262376 51 V 0.270417 -0.250387 52 V 0.292733 -0.263269 53 V 0.349565 -0.143541 54 V 0.357279 -0.133009 55 V 0.368047 -0.089895 56 V 0.383062 -0.121086 57 V 0.395293 -0.104408 Total kinetic energy from orbitals=-3.620421107293D+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 -0.193105440 -0.034641050 0.048418625 2 6 -0.096638715 0.144028320 0.134554576 3 6 0.080723661 0.233487756 0.187522202 4 6 0.312648951 0.235255293 0.243693766 5 6 0.450928504 -0.442469819 0.780434760 6 6 -0.695577693 0.421700396 0.780529481 7 1 -0.004089607 -0.000518363 -0.003634761 8 1 -0.007347010 0.007534880 0.005201841 9 1 0.051497055 -0.044161424 0.047755507 10 1 -0.160454792 -0.215856921 0.036123880 11 8 -0.132342462 0.075904937 -0.328807128 12 8 0.279389995 -0.879810925 -0.873975681 13 16 0.142595970 0.552700706 -1.056538213 14 6 -0.068674888 -0.053094144 -0.006099643 15 1 0.044965920 -0.001197647 -0.006843335 16 1 0.011126591 -0.006754235 0.008354993 17 6 -0.017392132 -0.038976446 -0.024844472 18 1 -0.000629987 0.026914005 0.007670756 19 1 0.002376079 0.019954682 0.020482846 ------------------------------------------------------------------- Cartesian Forces: Max 1.056538213 RMS 0.323382312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.172828899 RMS 0.262091938 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00696 0.00891 0.01732 0.01768 0.02132 Eigenvalues --- 0.02154 0.02205 0.02449 0.03614 0.04295 Eigenvalues --- 0.04326 0.04923 0.05573 0.06704 0.09601 Eigenvalues --- 0.10739 0.11780 0.13239 0.15463 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18404 0.20032 0.20911 0.22877 0.24986 Eigenvalues --- 0.24994 0.31832 0.32392 0.32493 0.32648 Eigenvalues --- 0.32795 0.33394 0.34714 0.34830 0.34947 Eigenvalues --- 0.34953 0.35015 0.36835 0.37482 0.39876 Eigenvalues --- 0.42666 0.44540 0.46370 0.49228 0.73975 Eigenvalues --- 4.47667 RFO step: Lambda=-2.38623293D+00 EMin= 6.96412165D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.483 Iteration 1 RMS(Cart)= 0.07889312 RMS(Int)= 0.00633695 Iteration 2 RMS(Cart)= 0.00744807 RMS(Int)= 0.00137248 Iteration 3 RMS(Cart)= 0.00009755 RMS(Int)= 0.00137069 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00137069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63337 0.10209 0.00000 0.01045 0.00898 2.64236 R2 2.64555 0.07548 0.00000 0.00184 0.00050 2.64605 R3 2.05651 0.00452 0.00000 0.00080 0.00080 2.05731 R4 2.65764 0.22001 0.00000 0.03151 0.03190 2.68954 R5 2.05951 0.01067 0.00000 0.00189 0.00189 2.06140 R6 2.56354 0.45978 0.00000 0.07501 0.07568 2.63922 R7 2.65464 0.19754 0.00000 0.02080 0.02084 2.67549 R8 2.84452 -0.06208 0.00000 -0.01109 -0.01109 2.83343 R9 2.66238 0.45717 0.00000 0.07149 0.07114 2.73352 R10 2.81666 -0.01414 0.00000 -0.00251 -0.00251 2.81415 R11 2.63298 0.76798 0.00000 0.12598 0.12610 2.75908 R12 2.05762 0.06561 0.00000 0.01159 0.01159 2.06920 R13 2.20926 1.17283 0.00000 0.08299 0.08396 2.29322 R14 2.05752 0.24888 0.00000 0.04395 0.04395 2.10147 R15 2.76662 0.21168 0.00000 0.05298 0.05400 2.82062 R16 3.18825 0.67176 0.00000 0.11754 0.11754 3.30580 R17 2.10132 -0.02010 0.00000 -0.00358 -0.00358 2.09774 R18 2.09952 -0.01414 0.00000 -0.00252 -0.00252 2.09700 R19 2.09413 -0.01744 0.00000 -0.00310 -0.00310 2.09102 R20 2.09674 -0.01696 0.00000 -0.00302 -0.00302 2.09372 A1 2.08943 0.02824 0.00000 -0.00093 -0.00196 2.08747 A2 2.09724 -0.01416 0.00000 0.00045 0.00096 2.09820 A3 2.09651 -0.01417 0.00000 0.00048 0.00099 2.09750 A4 2.10891 0.09224 0.00000 0.02440 0.02459 2.13350 A5 2.08573 -0.07841 0.00000 -0.01553 -0.01573 2.07000 A6 1.23630 0.31162 0.00000 0.05070 0.05117 1.28746 A7 2.08854 -0.01411 0.00000 -0.00891 -0.00912 2.07942 A8 1.41441 -0.05384 0.00000 -0.01573 -0.01649 1.39792 A9 2.08492 -0.11196 0.00000 -0.00660 -0.00641 2.07851 A10 2.08616 0.03071 0.00000 0.00198 0.00198 2.08814 A11 2.03647 0.01415 0.00000 0.00428 0.00426 2.04073 A12 2.16020 -0.04520 0.00000 -0.00624 -0.00623 2.15397 A13 2.08049 0.01919 0.00000 -0.00079 -0.00155 2.07894 A14 2.14552 -0.04477 0.00000 -0.00605 -0.00567 2.13986 A15 2.05699 0.02606 0.00000 0.00689 0.00726 2.06426 A16 2.10870 -0.20163 0.00000 -0.02741 -0.02752 2.08117 A17 2.08781 -0.06452 0.00000 -0.01816 -0.01848 2.06933 A18 1.16429 -0.03955 0.00000 -0.00181 -0.00102 1.16327 A19 2.08667 0.26547 0.00000 0.04542 0.04452 2.13119 A20 1.36815 0.19508 0.00000 0.04301 0.04440 1.41255 A21 2.22218 -0.12558 0.00000 -0.02620 -0.02771 2.19447 A22 2.09268 0.03151 0.00000 0.00280 0.00337 2.09604 A23 2.09490 -0.09338 0.00000 -0.01613 -0.01644 2.07846 A24 2.09561 0.06196 0.00000 0.01335 0.01303 2.10864 A25 1.88110 0.10814 0.00000 0.01651 0.01774 1.89883 A26 2.34570 -0.39129 0.00000 -0.05225 -0.05363 2.29208 A27 0.99526 0.77639 0.00000 0.14677 0.14996 1.14522 A28 1.91603 -0.13984 0.00000 -0.01621 -0.00603 1.90999 A29 1.92867 0.03917 0.00000 0.00752 0.00751 1.93617 A30 1.95185 0.00909 0.00000 0.00181 0.00180 1.95364 A31 1.90892 0.00354 0.00000 0.00083 0.00081 1.90973 A32 1.93636 0.02318 0.00000 0.00447 0.00446 1.94082 A33 1.91344 0.02931 0.00000 0.00564 0.00562 1.91906 A34 1.85319 0.00287 0.00000 0.00070 0.00067 1.85387 D1 0.00341 -0.07872 0.00000 -0.01422 -0.01431 -0.01090 D2 -3.13594 0.06676 0.00000 0.00798 0.00810 -3.12784 D3 1.16326 0.04088 0.00000 -0.01002 -0.00995 1.15331 D4 -3.14084 -0.11649 0.00000 -0.01778 -0.01801 3.12434 D5 0.00300 0.02899 0.00000 0.00442 0.00441 0.00741 D6 -1.98098 0.00311 0.00000 -0.01359 -0.01364 -1.99462 D7 -0.00194 -0.10553 0.00000 -0.02341 -0.02373 -0.02567 D8 3.13763 -0.06000 0.00000 -0.01179 -0.01202 3.12560 D9 -3.14088 -0.06777 0.00000 -0.01985 -0.02004 3.12227 D10 -0.00132 -0.02224 0.00000 -0.00823 -0.00833 -0.00965 D11 -0.00318 0.13001 0.00000 0.02446 0.02489 0.02171 D12 -3.11713 0.14410 0.00000 0.02388 0.02431 -3.09283 D13 3.13616 -0.01578 0.00000 0.00221 0.00235 3.13851 D14 0.02221 -0.00169 0.00000 0.00163 0.00177 0.02398 D15 -1.07200 -0.17773 0.00000 -0.01550 -0.01518 -1.08718 D16 2.09723 -0.16364 0.00000 -0.01608 -0.01576 2.08147 D17 -1.32098 0.00100 0.00000 -0.00041 -0.00016 -1.32114 D18 0.89844 -0.00632 0.00000 0.01312 0.01345 0.91190 D19 2.97717 -0.06771 0.00000 -0.00686 -0.00683 2.97034 D20 0.00148 0.00185 0.00000 0.00268 0.00318 0.00465 D21 3.12225 0.02997 0.00000 0.00579 0.00613 3.12838 D22 3.11336 -0.01219 0.00000 0.00349 0.00399 3.11734 D23 -0.04905 0.01593 0.00000 0.00660 0.00694 -0.04212 D24 1.21665 0.02812 0.00000 0.00734 0.00735 1.22400 D25 -0.91433 -0.01043 0.00000 -0.00031 -0.00032 -0.91465 D26 -1.89601 0.04149 0.00000 0.00658 0.00659 -1.88942 D27 2.25620 0.00295 0.00000 -0.00107 -0.00108 2.25512 D28 -0.00005 -0.18652 0.00000 -0.04047 -0.03989 -0.03993 D29 -3.13864 0.07911 0.00000 0.01523 0.01454 -3.12410 D30 1.03327 0.23062 0.00000 0.04347 0.04378 1.07705 D31 -3.12188 -0.21237 0.00000 -0.04326 -0.04256 3.11875 D32 0.02272 0.05326 0.00000 0.01243 0.01186 0.03458 D33 -2.08856 0.20476 0.00000 0.04068 0.04111 -2.04745 D34 2.54594 -0.03152 0.00000 -0.00498 -0.00492 2.54102 D35 -1.69596 0.00369 0.00000 0.00198 0.00207 -1.69389 D36 -0.61621 -0.00381 0.00000 -0.00201 -0.00209 -0.61830 D37 1.42508 0.03139 0.00000 0.00496 0.00490 1.42998 D38 0.00027 0.23939 0.00000 0.05105 0.05076 0.05103 D39 -3.13929 0.19402 0.00000 0.03945 0.03888 -3.10040 D40 3.13886 -0.02663 0.00000 -0.00472 -0.00578 3.13308 D41 -0.00070 -0.07200 0.00000 -0.01631 -0.01766 -0.01836 D42 -0.93622 -0.02091 0.00000 -0.00388 -0.00200 -0.93822 D43 2.20741 -0.06627 0.00000 -0.01547 -0.01388 2.19353 D44 -1.51116 0.21980 0.00000 0.03703 0.03602 -1.47513 D45 -3.01116 -0.63969 0.00000 -0.12591 -0.12276 -3.13392 D46 0.77766 -0.15662 0.00000 -0.02884 -0.02883 0.74883 D47 -0.72234 -1.01611 0.00000 -0.19178 -0.18762 -0.90996 D48 2.84526 0.30548 0.00000 0.05666 0.05465 2.89991 D49 1.34526 -0.55401 0.00000 -0.10628 -0.10414 1.24112 D50 0.51513 -0.19311 0.00000 -0.03363 -0.03263 0.48250 D51 1.61087 0.80697 0.00000 0.16265 0.16622 1.77708 Item Value Threshold Converged? Maximum Force 1.172829 0.000450 NO RMS Force 0.262092 0.000300 NO Maximum Displacement 0.661889 0.001800 NO RMS Displacement 0.081321 0.001200 NO Predicted change in Energy=-1.112680D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.911662 -0.420541 -0.874455 2 6 0 -2.414893 0.875278 -0.703440 3 6 0 -1.026510 1.140334 -0.536847 4 6 0 -0.100539 0.069780 -0.568409 5 6 0 -0.587737 -1.276285 -0.776142 6 6 0 -2.024805 -1.503864 -0.897640 7 1 0 -3.982034 -0.587117 -0.983005 8 1 0 -3.121452 1.705880 -0.674820 9 1 0 0.134429 -2.099333 -0.782339 10 1 0 -2.430520 -2.532157 -1.018729 11 8 0 -1.936035 0.433427 -1.938755 12 8 0 -1.409949 -2.164393 -1.922985 13 16 0 -0.821428 -0.531461 -1.705255 14 6 0 -0.631470 2.566943 -0.298317 15 1 0 -0.954772 2.905013 0.708386 16 1 0 -1.050522 3.247398 -1.068237 17 6 0 1.366949 0.273425 -0.417838 18 1 0 1.834786 -0.571219 0.122620 19 1 0 1.848286 0.307257 -1.415197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398275 0.000000 3 C 2.470649 1.423241 0.000000 4 C 2.869929 2.454240 1.415806 0.000000 5 C 2.478425 2.823651 2.467758 1.446515 0.000000 6 C 1.400230 2.418719 2.849307 2.507499 1.460040 7 H 1.088681 2.161640 3.452284 3.958460 3.469726 8 H 2.146050 1.090846 2.174318 3.437159 3.914497 9 H 3.479296 3.918364 3.450144 2.192265 1.094975 10 H 2.170538 3.422026 3.961143 3.521602 2.243193 11 O 1.677451 1.396617 1.814470 2.319296 2.468338 12 O 2.528948 3.425902 3.604113 2.922492 1.667339 13 S 2.252024 2.349825 2.049911 1.474310 1.213518 14 C 3.802141 2.491276 1.499389 2.567229 3.873065 15 H 4.170625 2.871416 2.160982 3.224666 4.452167 16 H 4.117666 2.760714 2.173170 3.354035 4.556665 17 C 4.358509 3.840068 2.548400 1.489182 2.520075 18 H 4.852385 4.564483 3.398725 2.152646 2.678341 19 H 4.845534 4.359351 3.119290 2.138075 2.974929 6 7 8 9 10 6 C 0.000000 7 H 2.162975 0.000000 8 H 3.399227 2.468484 0.000000 9 H 2.242804 4.390027 5.009188 0.000000 10 H 1.112049 2.488303 4.307739 2.611931 0.000000 11 O 2.201113 2.478120 2.149856 3.469725 3.144146 12 O 1.365898 3.160219 4.412049 1.921044 1.412265 13 S 1.745258 3.242557 3.370104 2.055154 2.657684 14 C 4.344197 4.652223 2.661428 4.753421 5.454943 15 H 4.812743 4.921391 2.836491 5.334051 5.892672 16 H 4.853125 4.827477 2.611476 5.483920 5.942231 17 C 3.859140 5.447161 4.718443 2.698508 4.759531 18 H 4.099659 5.920985 5.512294 2.458719 4.831232 19 H 4.306838 5.914332 5.215611 3.021505 5.150499 11 12 13 14 15 11 O 0.000000 12 O 2.650601 0.000000 13 S 1.492609 1.749352 0.000000 14 C 2.990789 5.062719 3.408176 0.000000 15 H 3.752196 5.729763 4.201523 1.110075 0.000000 16 H 3.075772 5.490653 3.839017 1.109684 1.811845 17 C 3.639848 3.989936 2.663508 3.044370 3.685651 18 H 4.413352 4.153434 3.224622 4.013436 4.495436 19 H 3.822449 4.121044 2.813353 3.535928 4.372079 16 17 18 19 16 H 0.000000 17 C 3.887376 0.000000 18 H 4.932036 1.106522 0.000000 19 H 4.143416 1.107951 1.771097 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.847666 -1.553532 -0.499752 2 6 0 0.531952 -1.564545 -0.272368 3 6 0 1.296077 -0.367263 -0.181567 4 6 0 0.649188 0.886764 -0.297571 5 6 0 -0.782451 0.924035 -0.501104 6 6 0 -1.517138 -0.330865 -0.632179 7 1 0 -1.397355 -2.489874 -0.579333 8 1 0 1.039116 -2.526342 -0.184755 9 1 0 -1.271132 1.898255 -0.606252 10 1 0 -2.611781 -0.332350 -0.828160 11 8 0 -0.046600 -0.995939 0.864515 12 8 0 -2.185116 0.451392 0.266463 13 16 0 -0.458912 0.402762 0.545902 14 6 0 2.776632 -0.518874 0.000462 15 1 0 3.251555 -0.911953 -0.922687 16 1 0 3.023427 -1.183548 0.854101 17 6 0 1.381176 2.179672 -0.196355 18 1 0 0.939546 2.942941 -0.864768 19 1 0 1.296334 2.582693 0.832203 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1034887 1.4633917 1.0020943 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 378.7844484708 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\jr3915\Desktop\TS lab\Alternative pathway\endo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.010271 0.004892 -0.005366 Ang= 1.44 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) = 1.25378667189 A.U. after 28 cycles NFock= 27 Conv=0.96D-08 -V/T= 1.0354 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 -0.143158658 -0.039176211 0.058207253 2 6 -0.081314705 0.093444963 0.086203638 3 6 0.074108204 0.201666944 0.160089422 4 6 0.246772088 0.188811564 0.198758803 5 6 0.219440991 -0.419670791 0.634880348 6 6 -0.179606813 -0.157815735 0.164499107 7 1 -0.001819629 -0.001735087 0.000525897 8 1 -0.005219642 0.006904276 0.003586420 9 1 0.026069555 -0.035617756 0.037799968 10 1 -0.061487472 -0.055900293 0.063800247 11 8 -0.073284987 0.057376911 -0.280488410 12 8 -0.050738919 -0.126592120 -0.267560646 13 16 0.066806121 0.347834629 -0.858591583 14 6 -0.069725470 -0.053760453 -0.007851313 15 1 0.045228320 -0.001350154 -0.006433754 16 1 0.009185809 -0.006086518 0.008448307 17 6 -0.023040413 -0.046776084 -0.024227070 18 1 -0.000746906 0.025264756 0.007391001 19 1 0.002532525 0.023177159 0.020962365 ------------------------------------------------------------------- Cartesian Forces: Max 0.858591583 RMS 0.189055403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.954808565 RMS 0.137516101 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.51D-01 DEPred=-1.11D+00 R= 6.75D-01 TightC=F SS= 1.41D+00 RLast= 4.49D-01 DXNew= 5.0454D-01 1.3468D+00 Trust test= 6.75D-01 RLast= 4.49D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.605 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13011039 RMS(Int)= 0.02902786 Iteration 2 RMS(Cart)= 0.05439047 RMS(Int)= 0.00794054 Iteration 3 RMS(Cart)= 0.00396281 RMS(Int)= 0.00692314 Iteration 4 RMS(Cart)= 0.00002695 RMS(Int)= 0.00692313 Iteration 5 RMS(Cart)= 0.00000038 RMS(Int)= 0.00692313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64236 0.17172 0.01797 0.00000 0.01089 2.65324 R2 2.64605 0.13496 0.00100 0.00000 -0.00464 2.64141 R3 2.05731 0.00200 0.00160 0.00000 0.00160 2.05891 R4 2.68954 0.19387 0.06380 0.00000 0.06527 2.75480 R5 2.06140 0.00873 0.00377 0.00000 0.00377 2.06517 R6 2.63922 0.31762 0.15137 0.00000 0.15700 2.79623 R7 2.67549 0.15395 0.04168 0.00000 0.04122 2.71670 R8 2.83343 -0.06319 -0.02218 0.00000 -0.02218 2.81126 R9 2.73352 0.34095 0.14227 0.00000 0.14034 2.87385 R10 2.81415 -0.02030 -0.00502 0.00000 -0.00502 2.80912 R11 2.75908 0.29523 0.25219 0.00000 0.25335 3.01243 R12 2.06920 0.04375 0.02317 0.00000 0.02317 2.09238 R13 2.29322 0.95481 0.16791 0.00000 0.16976 2.46298 R14 2.10147 0.06718 0.08790 0.00000 0.08790 2.18937 R15 2.82062 0.05624 0.10799 0.00000 0.11231 2.93293 R16 3.30580 0.16854 0.23508 0.00000 0.23508 3.54088 R17 2.09774 -0.01942 -0.00717 0.00000 -0.00717 2.09057 R18 2.09700 -0.01306 -0.00504 0.00000 -0.00504 2.09196 R19 2.09102 -0.01599 -0.00621 0.00000 -0.00621 2.08481 R20 2.09372 -0.01706 -0.00604 0.00000 -0.00604 2.08768 A1 2.08747 0.02721 -0.00392 0.00000 -0.00971 2.07777 A2 2.09820 -0.01232 0.00192 0.00000 0.00478 2.10298 A3 2.09750 -0.01506 0.00197 0.00000 0.00485 2.10235 A4 2.13350 0.03975 0.04919 0.00000 0.04957 2.18307 A5 2.07000 -0.03079 -0.03146 0.00000 -0.03161 2.03839 A6 1.28746 0.14751 0.10233 0.00000 0.10380 1.39127 A7 2.07942 -0.01121 -0.01824 0.00000 -0.01979 2.05963 A8 1.39792 0.04831 -0.03298 0.00000 -0.03627 1.36165 A9 2.07851 -0.10819 -0.01282 0.00000 -0.01202 2.06650 A10 2.08814 0.00057 0.00397 0.00000 0.00439 2.09253 A11 2.04073 0.02532 0.00852 0.00000 0.00825 2.04898 A12 2.15397 -0.02614 -0.01246 0.00000 -0.01259 2.14137 A13 2.07894 -0.03608 -0.00310 0.00000 -0.00630 2.07264 A14 2.13986 -0.01125 -0.01133 0.00000 -0.00974 2.13011 A15 2.06426 0.04764 0.01453 0.00000 0.01609 2.08035 A16 2.08117 0.00634 -0.05505 0.00000 -0.05608 2.02510 A17 2.06933 -0.01018 -0.03696 0.00000 -0.03870 2.03063 A18 1.16327 0.03790 -0.00203 0.00000 0.00181 1.16509 A19 2.13119 -0.00281 0.08904 0.00000 0.08391 2.21509 A20 1.41255 0.11129 0.08880 0.00000 0.09242 1.50497 A21 2.19447 -0.05894 -0.05542 0.00000 -0.06106 2.13341 A22 2.09604 -0.04272 0.00674 0.00000 0.00915 2.10520 A23 2.07846 -0.01439 -0.03289 0.00000 -0.03429 2.04416 A24 2.10864 0.05722 0.02607 0.00000 0.02466 2.13331 A25 1.89883 0.03180 0.03547 0.00000 0.03846 1.93729 A26 2.29208 -0.25136 -0.10725 0.00000 -0.10665 2.18543 A27 1.14522 0.41375 0.29992 0.00000 0.31378 1.45899 A28 1.90999 -0.20296 -0.01207 0.00000 0.03748 1.94748 A29 1.93617 0.03886 0.01502 0.00000 0.01493 1.95110 A30 1.95364 0.00812 0.00360 0.00000 0.00351 1.95715 A31 1.90973 0.00304 0.00162 0.00000 0.00146 1.91119 A32 1.94082 0.02223 0.00892 0.00000 0.00884 1.94966 A33 1.91906 0.03183 0.01125 0.00000 0.01116 1.93022 A34 1.85387 0.00300 0.00135 0.00000 0.00118 1.85504 D1 -0.01090 -0.06260 -0.02862 0.00000 -0.02974 -0.04065 D2 -3.12784 0.04506 0.01620 0.00000 0.01671 -3.11113 D3 1.15331 0.09760 -0.01989 0.00000 -0.01872 1.13460 D4 3.12434 -0.09344 -0.03601 0.00000 -0.03752 3.08682 D5 0.00741 0.01422 0.00881 0.00000 0.00893 0.01634 D6 -1.99462 0.06676 -0.02728 0.00000 -0.02650 -2.02112 D7 -0.02567 -0.03019 -0.04746 0.00000 -0.04861 -0.07427 D8 3.12560 -0.04249 -0.02405 0.00000 -0.02427 3.10133 D9 3.12227 0.00063 -0.04008 0.00000 -0.04083 3.08144 D10 -0.00965 -0.01167 -0.01667 0.00000 -0.01649 -0.02614 D11 0.02171 0.08186 0.04977 0.00000 0.05273 0.07444 D12 -3.09283 0.09254 0.04861 0.00000 0.05109 -3.04173 D13 3.13851 -0.02662 0.00470 0.00000 0.00562 -3.13906 D14 0.02398 -0.01595 0.00354 0.00000 0.00398 0.02796 D15 -1.08718 -0.12602 -0.03036 0.00000 -0.02787 -1.11505 D16 2.08147 -0.11535 -0.03152 0.00000 -0.02951 2.05196 D17 -1.32114 0.01736 -0.00031 0.00000 0.00310 -1.31804 D18 0.91190 -0.02814 0.02690 0.00000 0.02971 0.94161 D19 2.97034 -0.02560 -0.01366 0.00000 -0.01237 2.95797 D20 0.00465 -0.00617 0.00636 0.00000 0.00883 0.01349 D21 3.12838 0.01459 0.01226 0.00000 0.01307 3.14145 D22 3.11734 -0.01670 0.00797 0.00000 0.01092 3.12826 D23 -0.04212 0.00406 0.01387 0.00000 0.01515 -0.02697 D24 1.22400 0.03014 0.01469 0.00000 0.01499 1.23899 D25 -0.91465 -0.00760 -0.00064 0.00000 -0.00046 -0.91511 D26 -1.88942 0.04076 0.01318 0.00000 0.01300 -1.87641 D27 2.25512 0.00302 -0.00215 0.00000 -0.00245 2.25267 D28 -0.03993 -0.08262 -0.07977 0.00000 -0.07546 -0.11539 D29 -3.12410 0.04520 0.02907 0.00000 0.02361 -3.10049 D30 1.07705 0.09682 0.08756 0.00000 0.08471 1.16176 D31 3.11875 -0.10191 -0.08512 0.00000 -0.07931 3.03944 D32 0.03458 0.02591 0.02373 0.00000 0.01976 0.05434 D33 -2.04745 0.07753 0.08221 0.00000 0.08086 -1.96660 D34 2.54102 -0.02663 -0.00984 0.00000 -0.00910 2.53192 D35 -1.69389 0.01051 0.00413 0.00000 0.00501 -1.68888 D36 -0.61830 -0.00685 -0.00418 0.00000 -0.00506 -0.62336 D37 1.42998 0.03028 0.00979 0.00000 0.00904 1.43902 D38 0.05103 0.10185 0.10152 0.00000 0.09937 0.15040 D39 -3.10040 0.11396 0.07777 0.00000 0.07343 -3.02697 D40 3.13308 -0.03093 -0.01156 0.00000 -0.01667 3.11641 D41 -0.01836 -0.01883 -0.03532 0.00000 -0.04261 -0.06097 D42 -0.93822 -0.02917 -0.00401 0.00000 0.00981 -0.92842 D43 2.19353 -0.01706 -0.02776 0.00000 -0.01613 2.17739 D44 -1.47513 0.09734 0.07205 0.00000 0.06534 -1.40979 D45 -3.13392 -0.06531 -0.24553 0.00000 -0.22979 2.91947 D46 0.74883 0.01081 -0.05766 0.00000 -0.05617 0.69265 D47 -0.90996 -0.15184 -0.37524 0.00000 -0.35131 -1.26127 D48 2.89991 0.07480 0.10930 0.00000 0.09783 2.99774 D49 1.24112 -0.08785 -0.20827 0.00000 -0.19730 1.04382 D50 0.48250 -0.10610 -0.06525 0.00000 -0.05955 0.42295 D51 1.77708 0.25226 0.33244 0.00000 0.34940 2.12649 Item Value Threshold Converged? Maximum Force 0.954809 0.000450 NO RMS Force 0.137516 0.000300 NO Maximum Displacement 1.361272 0.001800 NO RMS Displacement 0.173417 0.001200 NO Predicted change in Energy=-5.297982D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.009078 -0.409224 -0.770395 2 6 0 -2.445526 0.873871 -0.684395 3 6 0 -1.023961 1.155740 -0.526854 4 6 0 -0.073829 0.076937 -0.540267 5 6 0 -0.581706 -1.342790 -0.738250 6 6 0 -2.165465 -1.523574 -0.752613 7 1 0 -4.089254 -0.535311 -0.836631 8 1 0 -3.140399 1.717256 -0.671958 9 1 0 0.179088 -2.146424 -0.701608 10 1 0 -2.667986 -2.567012 -0.783985 11 8 0 -1.898534 0.431753 -1.986255 12 8 0 -1.107083 -2.214198 -2.643339 13 16 0 -0.744738 -0.587129 -1.787594 14 6 0 -0.625836 2.574610 -0.323348 15 1 0 -0.920879 2.944533 0.676635 16 1 0 -1.044033 3.241014 -1.102131 17 6 0 1.386028 0.309629 -0.383987 18 1 0 1.871758 -0.507257 0.176276 19 1 0 1.881552 0.345942 -1.370709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404037 0.000000 3 C 2.539510 1.457778 0.000000 4 C 2.984125 2.506157 1.437618 0.000000 5 C 2.600907 2.896604 2.546160 1.520777 0.000000 6 C 1.397775 2.414712 2.921083 2.642285 1.594109 7 H 1.089526 2.170441 3.514490 4.072631 3.600639 8 H 2.132803 1.092841 2.194463 3.480207 3.989385 9 H 3.631391 4.001385 3.518828 2.243509 1.107238 10 H 2.184623 3.449504 4.077722 3.712077 2.419375 11 O 1.849017 1.479699 1.849023 2.355063 2.537825 12 O 3.222335 3.894235 3.980314 3.277168 2.159800 13 S 2.488691 2.498850 2.169106 1.564265 1.303352 14 C 3.844861 2.516772 1.487653 2.567125 3.939558 15 H 4.207393 2.909397 2.158424 3.228227 4.527480 16 H 4.158809 2.782455 2.163265 3.356839 4.621409 17 C 4.470237 3.884511 2.558195 1.486523 2.593833 18 H 4.972761 4.613806 3.412497 2.154072 2.748446 19 H 4.984869 4.412861 3.132071 2.141381 3.052779 6 7 8 9 10 6 C 0.000000 7 H 2.164414 0.000000 8 H 3.385259 2.449796 0.000000 9 H 2.426412 4.564281 5.093908 0.000000 10 H 1.158565 2.480036 4.311690 2.879152 0.000000 11 O 2.327322 2.656333 2.218586 3.551595 3.321159 12 O 2.274199 3.869910 4.845312 2.330054 2.453181 13 S 1.991628 3.477472 3.506284 2.112870 2.937014 14 C 4.398845 4.682984 2.679480 4.804076 5.551471 15 H 4.853424 4.943470 2.872487 5.387701 5.963465 16 H 4.907248 4.858446 2.627098 5.539038 6.039173 17 C 4.013680 5.558555 4.748988 2.754956 4.986992 18 H 4.265549 6.046523 5.548845 2.514494 5.076807 19 H 4.500610 6.059074 5.252500 3.091597 5.433953 11 12 13 14 15 11 O 0.000000 12 O 2.838875 0.000000 13 S 1.552041 1.873752 0.000000 14 C 2.996140 5.342905 3.486366 0.000000 15 H 3.789572 6.137541 4.309998 1.106282 0.000000 16 H 3.066561 5.669095 3.900528 1.107018 1.807507 17 C 3.656572 4.205945 2.704524 3.030085 3.659161 18 H 4.446726 4.442676 3.272493 3.998187 4.468113 19 H 3.830837 4.135921 2.818122 3.514387 4.335656 16 17 18 19 16 H 0.000000 17 C 3.874784 0.000000 18 H 4.917896 1.103236 0.000000 19 H 4.124636 1.104754 1.766693 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631481 -1.784206 -0.582511 2 6 0 0.697502 -1.590652 -0.173045 3 6 0 1.374577 -0.301331 -0.107194 4 6 0 0.646661 0.905513 -0.390762 5 6 0 -0.830412 0.804397 -0.738318 6 6 0 -1.407822 -0.670778 -0.916197 7 1 0 -1.047839 -2.788635 -0.652041 8 1 0 1.279667 -2.488046 0.050715 9 1 0 -1.342380 1.753664 -0.988836 10 1 0 -2.486329 -0.871389 -1.288823 11 8 0 -0.020364 -0.922907 0.935240 12 8 0 -2.425663 0.566217 0.698060 13 16 0 -0.566434 0.460227 0.490742 14 6 0 2.824434 -0.305711 0.225981 15 1 0 3.435461 -0.706409 -0.604649 16 1 0 3.038268 -0.875785 1.150523 17 6 0 1.289024 2.245027 -0.337639 18 1 0 0.879898 2.924466 -1.104521 19 1 0 1.099511 2.728466 0.637478 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8321510 1.3121856 0.9366531 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 364.8245713986 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\jr3915\Desktop\TS lab\Alternative pathway\endo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998580 0.036380 0.016645 -0.035183 Ang= 6.11 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) = 0.808971853987 A.U. after 26 cycles NFock= 25 Conv=0.81D-08 -V/T= 1.0235 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 -0.040965869 -0.112913712 0.080502492 2 6 -0.016360978 0.051283562 -0.011535834 3 6 0.058200354 0.152447028 0.132521583 4 6 0.180519909 0.131668843 0.149695713 5 6 0.000845165 -0.272892119 0.393917592 6 6 -0.073297575 -0.058534961 0.061649875 7 1 -0.000652344 -0.001336032 -0.002321379 8 1 -0.002148523 0.007872213 -0.003295850 9 1 -0.002393883 -0.027264713 0.024947227 10 1 0.026462450 0.022635554 -0.000456205 11 8 -0.053258885 0.072461302 -0.174193919 12 8 0.011975932 0.107042063 0.004522024 13 16 -0.018538187 0.010244021 -0.645377202 14 6 -0.077867583 -0.060670522 -0.012524274 15 1 0.047281044 -0.001584305 -0.005382601 16 1 0.005180861 -0.004497328 0.008500754 17 6 -0.048141122 -0.064689250 -0.027593812 18 1 -0.000728662 0.020169754 0.005867494 19 1 0.003887894 0.028558603 0.020556323 ------------------------------------------------------------------- Cartesian Forces: Max 0.645377202 RMS 0.123801714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.570293624 RMS 0.074946510 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.742 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.20247. Iteration 1 RMS(Cart)= 0.14732893 RMS(Int)= 0.04061204 Iteration 2 RMS(Cart)= 0.07727377 RMS(Int)= 0.01037063 Iteration 3 RMS(Cart)= 0.00934056 RMS(Int)= 0.00663379 Iteration 4 RMS(Cart)= 0.00010456 RMS(Int)= 0.00663337 Iteration 5 RMS(Cart)= 0.00000082 RMS(Int)= 0.00663337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65324 0.12343 0.01309 0.00000 0.00581 2.65905 R2 2.64141 -0.00144 -0.00558 0.00000 -0.01026 2.63115 R3 2.05891 0.00094 0.00192 0.00000 0.00192 2.06082 R4 2.75480 0.11313 0.07848 0.00000 0.07808 2.83288 R5 2.06517 0.00740 0.00453 0.00000 0.00453 2.06970 R6 2.79623 0.18143 0.18879 0.00000 0.19639 2.99261 R7 2.71670 0.08206 0.04956 0.00000 0.04608 2.76279 R8 2.81126 -0.07175 -0.02667 0.00000 -0.02667 2.78459 R9 2.87385 0.20125 0.16875 0.00000 0.16571 3.03957 R10 2.80912 -0.04680 -0.00604 0.00000 -0.00604 2.80308 R11 3.01243 0.04101 0.30465 0.00000 0.30654 3.31897 R12 2.09238 0.01897 0.02787 0.00000 0.02787 2.12024 R13 2.46298 0.57029 0.20413 0.00000 0.20531 2.66829 R14 2.18937 -0.03185 0.10570 0.00000 0.10570 2.29507 R15 2.93293 0.04223 0.13505 0.00000 0.14141 3.07434 R16 3.54088 -0.09733 0.28268 0.00000 0.28268 3.82356 R17 2.09057 -0.01800 -0.00862 0.00000 -0.00862 2.08195 R18 2.09196 -0.01064 -0.00606 0.00000 -0.00606 2.08590 R19 2.08481 -0.01228 -0.00747 0.00000 -0.00747 2.07735 R20 2.08768 -0.01568 -0.00726 0.00000 -0.00726 2.08042 A1 2.07777 0.00896 -0.01167 0.00000 -0.02033 2.05744 A2 2.10298 -0.00304 0.00575 0.00000 0.01003 2.11302 A3 2.10235 -0.00603 0.00583 0.00000 0.01011 2.11246 A4 2.18307 0.00744 0.05960 0.00000 0.05913 2.24220 A5 2.03839 -0.00239 -0.03801 0.00000 -0.03660 2.00179 A6 1.39127 0.02694 0.12482 0.00000 0.12364 1.51491 A7 2.05963 -0.00930 -0.02380 0.00000 -0.02713 2.03251 A8 1.36165 0.09471 -0.04362 0.00000 -0.04682 1.31483 A9 2.06650 -0.07464 -0.01445 0.00000 -0.01349 2.05301 A10 2.09253 -0.01497 0.00528 0.00000 0.00588 2.09842 A11 2.04898 0.02130 0.00992 0.00000 0.00952 2.05851 A12 2.14137 -0.00635 -0.01514 0.00000 -0.01534 2.12604 A13 2.07264 -0.03537 -0.00757 0.00000 -0.01015 2.06249 A14 2.13011 0.00706 -0.01172 0.00000 -0.01044 2.11967 A15 2.08035 0.02837 0.01935 0.00000 0.02061 2.10096 A16 2.02510 0.01930 -0.06743 0.00000 -0.06832 1.95677 A17 2.03063 -0.00318 -0.04654 0.00000 -0.05085 1.97978 A18 1.16509 0.08272 0.00218 0.00000 0.00982 1.17491 A19 2.21509 -0.02627 0.10089 0.00000 0.09325 2.30834 A20 1.50497 0.01998 0.11113 0.00000 0.11110 1.61608 A21 2.13341 -0.02581 -0.07342 0.00000 -0.08184 2.05157 A22 2.10520 0.00635 0.01100 0.00000 0.01144 2.11663 A23 2.04416 0.01231 -0.04124 0.00000 -0.04183 2.00233 A24 2.13331 -0.01845 0.02965 0.00000 0.02902 2.16233 A25 1.93729 0.00307 0.04624 0.00000 0.05035 1.98764 A26 2.18543 -0.14302 -0.12824 0.00000 -0.12364 2.06179 A27 1.45899 0.12509 0.37731 0.00000 0.38233 1.84133 A28 1.94748 -0.02697 0.04507 0.00000 0.07549 2.02297 A29 1.95110 0.03969 0.01795 0.00000 0.01779 1.96889 A30 1.95715 0.00634 0.00422 0.00000 0.00406 1.96121 A31 1.91119 0.00213 0.00176 0.00000 0.00148 1.91267 A32 1.94966 0.01828 0.01062 0.00000 0.01047 1.96013 A33 1.93022 0.03685 0.01342 0.00000 0.01326 1.94349 A34 1.85504 0.00240 0.00142 0.00000 0.00112 1.85617 D1 -0.04065 -0.05659 -0.03576 0.00000 -0.03744 -0.07809 D2 -3.11113 0.01594 0.02009 0.00000 0.02116 -3.08997 D3 1.13460 0.08700 -0.02251 0.00000 -0.01910 1.11550 D4 3.08682 -0.06583 -0.04512 0.00000 -0.04775 3.03907 D5 0.01634 0.00670 0.01074 0.00000 0.01085 0.02719 D6 -2.02112 0.07776 -0.03186 0.00000 -0.02941 -2.05053 D7 -0.07427 0.00128 -0.05845 0.00000 -0.05954 -0.13382 D8 3.10133 -0.00508 -0.02918 0.00000 -0.02997 3.07136 D9 3.08144 0.01049 -0.04909 0.00000 -0.04924 3.03221 D10 -0.02614 0.00413 -0.01983 0.00000 -0.01966 -0.04580 D11 0.07444 0.05438 0.06341 0.00000 0.06783 0.14227 D12 -3.04173 0.05528 0.06144 0.00000 0.06482 -2.97691 D13 -3.13906 -0.01869 0.00675 0.00000 0.00808 -3.13097 D14 0.02796 -0.01779 0.00479 0.00000 0.00508 0.03304 D15 -1.11505 -0.05721 -0.03352 0.00000 -0.02792 -1.14298 D16 2.05196 -0.05631 -0.03548 0.00000 -0.03093 2.02103 D17 -1.31804 0.00817 0.00372 0.00000 0.01197 -1.30607 D18 0.94161 -0.03388 0.03573 0.00000 0.04219 0.98380 D19 2.95797 0.00098 -0.01487 0.00000 -0.01060 2.94738 D20 0.01349 -0.00012 0.01062 0.00000 0.01466 0.02814 D21 3.14145 0.00550 0.01571 0.00000 0.01659 -3.12515 D22 3.12826 -0.00066 0.01313 0.00000 0.01817 -3.13676 D23 -0.02697 0.00495 0.01822 0.00000 0.02011 -0.00686 D24 1.23899 0.03754 0.01802 0.00000 0.01863 1.25762 D25 -0.91511 0.00020 -0.00055 0.00000 -0.00015 -0.91526 D26 -1.87641 0.03859 0.01564 0.00000 0.01523 -1.86118 D27 2.25267 0.00124 -0.00294 0.00000 -0.00355 2.24913 D28 -0.11539 -0.04692 -0.09073 0.00000 -0.08213 -0.19752 D29 -3.10049 0.01938 0.02839 0.00000 0.01800 -3.08249 D30 1.16176 0.01974 0.10186 0.00000 0.09436 1.25612 D31 3.03944 -0.05222 -0.09537 0.00000 -0.08380 2.95564 D32 0.05434 0.01408 0.02376 0.00000 0.01633 0.07067 D33 -1.96660 0.01444 0.09723 0.00000 0.09269 -1.87390 D34 2.53192 -0.01612 -0.01094 0.00000 -0.00950 2.52242 D35 -1.68888 0.02262 0.00603 0.00000 0.00770 -1.68118 D36 -0.62336 -0.01096 -0.00609 0.00000 -0.00776 -0.63112 D37 1.43902 0.02778 0.01088 0.00000 0.00944 1.44846 D38 0.15040 0.04908 0.11949 0.00000 0.11513 0.26554 D39 -3.02697 0.05641 0.08830 0.00000 0.08133 -2.94564 D40 3.11641 -0.02225 -0.02004 0.00000 -0.02938 3.08703 D41 -0.06097 -0.01492 -0.05124 0.00000 -0.06318 -0.12414 D42 -0.92842 -0.05238 0.01179 0.00000 0.03278 -0.89564 D43 2.17739 -0.04504 -0.01940 0.00000 -0.00102 2.17637 D44 -1.40979 0.05182 0.07857 0.00000 0.07345 -1.33634 D45 2.91947 0.01896 -0.27632 0.00000 -0.26748 2.65200 D46 0.69265 0.03580 -0.06755 0.00000 -0.05811 0.63455 D47 -1.26127 0.00295 -0.42244 0.00000 -0.39903 -1.66030 D48 2.99774 0.00566 0.11764 0.00000 0.10687 3.10460 D49 1.04382 -0.02719 -0.23725 0.00000 -0.23406 0.80976 D50 0.42295 -0.04717 -0.07161 0.00000 -0.06724 0.35571 D51 2.12649 0.02671 0.42015 0.00000 0.43928 2.56577 Item Value Threshold Converged? Maximum Force 0.570294 0.000450 NO RMS Force 0.074947 0.000300 NO Maximum Displacement 1.417566 0.001800 NO RMS Displacement 0.216163 0.001200 NO Predicted change in Energy=-1.165054D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.141017 -0.389949 -0.636586 2 6 0 -2.494108 0.859409 -0.660455 3 6 0 -1.030608 1.154524 -0.524958 4 6 0 -0.057196 0.063704 -0.519119 5 6 0 -0.600018 -1.439469 -0.700749 6 6 0 -2.348435 -1.532296 -0.562550 7 1 0 -4.229156 -0.460632 -0.652044 8 1 0 -3.167391 1.723230 -0.667804 9 1 0 0.205243 -2.216976 -0.624037 10 1 0 -2.965980 -2.573795 -0.468079 11 8 0 -1.864399 0.407336 -2.041381 12 8 0 -0.517465 -2.036969 -3.393483 13 16 0 -0.670042 -0.687386 -1.893732 14 6 0 -0.621313 2.561682 -0.370991 15 1 0 -0.874250 2.974197 0.618778 16 1 0 -1.040365 3.209807 -1.160122 17 6 0 1.395173 0.323340 -0.365910 18 1 0 1.900366 -0.461496 0.214814 19 1 0 1.901083 0.360108 -1.342999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407109 0.000000 3 C 2.617573 1.499095 0.000000 4 C 3.119224 2.567424 1.462003 0.000000 5 C 2.749961 2.978932 2.635357 1.608469 0.000000 6 C 1.392344 2.398136 2.992838 2.792647 1.756325 7 H 1.090541 2.180130 3.585469 4.206881 3.759140 8 H 2.113574 1.095240 2.215778 3.528377 4.073714 9 H 3.812564 4.092917 3.592235 2.298126 1.121984 10 H 2.197320 3.470815 4.201102 3.926835 2.634123 11 O 2.058850 1.583622 1.884950 2.387749 2.608953 12 O 4.146828 4.445848 4.321733 3.589797 2.759464 13 S 2.788297 2.690866 2.322968 1.682046 1.411999 14 C 3.889932 2.547329 1.473540 2.565163 4.014772 15 H 4.246369 2.955116 2.154946 3.230071 4.614845 16 H 4.200604 2.808453 2.151213 3.357897 4.692621 17 C 4.599898 3.937084 2.569158 1.483326 2.683356 18 H 5.113271 4.671433 3.427738 2.155583 2.836654 19 H 5.146298 4.475810 3.145648 2.145109 3.147455 6 7 8 9 10 6 C 0.000000 7 H 2.166468 0.000000 8 H 3.358603 2.428342 0.000000 9 H 2.644587 4.769636 5.186694 0.000000 10 H 1.214499 2.468788 4.306376 3.195043 0.000000 11 O 2.486644 2.876751 2.305662 3.630330 3.546251 12 O 3.409007 4.876164 5.347011 2.867847 3.852453 13 S 2.302807 3.776307 3.681130 2.172072 3.295809 14 C 4.447504 4.714859 2.696963 4.856212 5.646238 15 H 4.886433 4.966733 2.911822 5.445931 6.028002 16 H 4.955368 4.888625 2.641311 5.593649 6.134897 17 C 4.182900 5.685908 4.782030 2.817049 5.236743 18 H 4.450080 6.190515 5.588756 2.580469 5.348782 19 H 4.716853 6.223413 5.291825 3.167672 5.749920 11 12 13 14 15 11 O 0.000000 12 O 3.101135 0.000000 13 S 1.626869 2.023341 0.000000 14 C 2.996109 5.503983 3.588531 0.000000 15 H 3.826959 6.429411 4.445402 1.101721 0.000000 16 H 3.051147 5.726255 3.982894 1.103811 1.802108 17 C 3.665933 4.288991 2.760602 3.012709 3.625869 18 H 4.474230 4.620371 3.332265 3.980155 4.434598 19 H 3.829990 3.974902 2.830413 3.486289 4.287715 16 17 18 19 16 H 0.000000 17 C 3.859315 0.000000 18 H 4.900695 1.099285 0.000000 19 H 4.099555 1.100910 1.761197 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032640 -2.132117 -0.482385 2 6 0 1.126468 -1.449589 0.081222 3 6 0 1.446526 0.013511 0.016510 4 6 0 0.480088 0.954150 -0.547979 5 6 0 -0.934223 0.378203 -1.053135 6 6 0 -0.947282 -1.376762 -1.120988 7 1 0 -0.033997 -3.219827 -0.440838 8 1 0 1.890245 -2.096940 0.525219 9 1 0 -1.589740 1.156449 -1.525870 10 1 0 -1.824305 -2.027457 -1.652434 11 8 0 0.083531 -0.767416 1.058351 12 8 0 -2.712977 0.572905 1.047524 13 16 0 -0.821215 0.386906 0.354308 14 6 0 2.763334 0.454739 0.509111 15 1 0 3.588673 0.166404 -0.161312 16 1 0 2.972613 0.092622 1.530616 17 6 0 0.776965 2.404278 -0.644168 18 1 0 0.349644 2.858523 -1.549422 19 1 0 0.354784 2.957343 0.208993 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5026791 1.1838925 0.8737354 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 352.1523351486 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\jr3915\Desktop\TS lab\Alternative pathway\endo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989496 0.078534 0.030527 -0.117468 Ang= 16.62 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) = 0.639605061360 A.U. after 24 cycles NFock= 23 Conv=0.59D-08 -V/T= 1.0189 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 0.015307672 -0.098266077 0.056229275 2 6 0.028950581 0.028457252 -0.051072834 3 6 0.040701691 0.091379448 0.092085053 4 6 0.115286104 0.076123699 0.089425548 5 6 -0.086084066 -0.130528362 0.219693706 6 6 -0.013916985 -0.028821124 0.024746413 7 1 0.000158224 -0.001167223 -0.001158903 8 1 0.001619854 0.007306955 -0.007620142 9 1 -0.017877768 -0.014570110 0.024255134 10 1 0.045417069 0.039769723 -0.005916467 11 8 -0.046868383 0.032516154 -0.082177290 12 8 -0.015471890 0.106215617 0.110422808 13 16 0.018705140 -0.019822486 -0.459025881 14 6 -0.075633511 -0.059555888 -0.010395104 15 1 0.044858007 -0.002156868 -0.006132267 16 1 0.003785018 -0.003108414 0.008172069 17 6 -0.061781050 -0.071432258 -0.024970868 18 1 -0.000454141 0.017615246 0.005812516 19 1 0.003298436 0.030044715 0.017627236 ------------------------------------------------------------------- Cartesian Forces: Max 0.459025881 RMS 0.084805818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.321763611 RMS 0.045975992 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00696 0.00891 0.01740 0.01765 0.02136 Eigenvalues --- 0.02158 0.02216 0.02401 0.03955 0.04245 Eigenvalues --- 0.04478 0.04617 0.05139 0.05650 0.08125 Eigenvalues --- 0.11191 0.12094 0.14091 0.15485 0.15974 Eigenvalues --- 0.15996 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.18546 0.20340 0.21519 0.24450 0.24991 Eigenvalues --- 0.25099 0.31225 0.32082 0.32405 0.32496 Eigenvalues --- 0.32650 0.32797 0.33620 0.34831 0.34998 Eigenvalues --- 0.35015 0.35221 0.37821 0.39523 0.41071 Eigenvalues --- 0.41999 0.45252 0.46501 0.58466 0.74387 Eigenvalues --- 2.71157 RFO step: Lambda=-2.19605989D-01 EMin= 6.96477582D-03 Quartic linear search produced a step of 0.39192. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.930 Iteration 1 RMS(Cart)= 0.10511083 RMS(Int)= 0.00705123 Iteration 2 RMS(Cart)= 0.00773226 RMS(Int)= 0.00276954 Iteration 3 RMS(Cart)= 0.00003489 RMS(Int)= 0.00276942 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00276942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65905 0.07204 0.00228 0.06675 0.06725 2.72631 R2 2.63115 -0.04556 -0.00402 -0.10303 -0.10828 2.52287 R3 2.06082 -0.00007 0.00075 -0.00070 0.00005 2.06087 R4 2.83288 0.03826 0.03060 0.01161 0.03945 2.87233 R5 2.06970 0.00482 0.00178 0.00633 0.00810 2.07781 R6 2.99261 0.07786 0.07697 0.03746 0.11552 3.10814 R7 2.76279 0.01881 0.01806 -0.02470 -0.00964 2.75315 R8 2.78459 -0.07027 -0.01045 -0.12215 -0.13260 2.65199 R9 3.03957 0.08336 0.06495 0.04008 0.10507 3.14464 R10 2.80308 -0.06203 -0.00237 -0.11577 -0.11814 2.68494 R11 3.31897 -0.06547 0.12014 -0.14510 -0.02439 3.29458 R12 2.12024 -0.00108 0.01092 -0.01428 -0.00336 2.11688 R13 2.66829 0.32176 0.08047 0.04246 0.12504 2.79333 R14 2.29507 -0.05766 0.04143 -0.10560 -0.06417 2.23090 R15 3.07434 0.01346 0.05542 0.02318 0.08264 3.15698 R16 3.82356 -0.15386 0.11079 -0.26120 -0.15042 3.67314 R17 2.08195 -0.01662 -0.00338 -0.02797 -0.03134 2.05061 R18 2.08590 -0.00910 -0.00237 -0.01481 -0.01718 2.06872 R19 2.07735 -0.00971 -0.00293 -0.01510 -0.01802 2.05933 R20 2.08042 -0.01313 -0.00285 -0.02093 -0.02378 2.05664 A1 2.05744 0.01185 -0.00797 0.01459 0.00293 2.06037 A2 2.11302 -0.00465 0.00393 -0.00453 0.00122 2.11423 A3 2.11246 -0.00730 0.00396 -0.00982 -0.00401 2.10845 A4 2.24220 -0.01309 0.02317 -0.01618 0.00281 2.24501 A5 2.00179 0.01091 -0.01434 0.01949 0.00444 2.00623 A6 1.51491 -0.00819 0.04846 -0.04193 0.00621 1.52112 A7 2.03251 -0.00253 -0.01063 -0.01335 -0.02513 2.00737 A8 1.31483 0.07715 -0.01835 0.15400 0.13510 1.44992 A9 2.05301 -0.04747 -0.00529 -0.05347 -0.05789 1.99512 A10 2.09842 -0.01591 0.00231 -0.02579 -0.02520 2.07322 A11 2.05851 0.01887 0.00373 0.03283 0.03720 2.09570 A12 2.12604 -0.00290 -0.00601 -0.00643 -0.01181 2.11423 A13 2.06249 -0.01837 -0.00398 -0.03838 -0.04124 2.02125 A14 2.11967 0.00480 -0.00409 0.01475 0.01009 2.12976 A15 2.10096 0.01360 0.00808 0.02361 0.03113 2.13209 A16 1.95677 0.01899 -0.02678 0.04795 0.01284 1.96961 A17 1.97978 -0.00109 -0.01993 -0.01024 -0.03715 1.94263 A18 1.17491 0.06006 0.00385 0.15139 0.15794 1.33285 A19 2.30834 -0.02948 0.03655 -0.07557 -0.04363 2.26472 A20 1.61608 0.00424 0.04354 0.01589 0.05958 1.67565 A21 2.05157 0.00071 -0.03208 0.01979 -0.01358 2.03798 A22 2.11663 0.00689 0.00448 -0.01408 -0.01154 2.10509 A23 2.00233 0.01823 -0.01639 0.06304 0.04742 2.04976 A24 2.16233 -0.02487 0.01137 -0.04934 -0.03717 2.12516 A25 1.98764 -0.00703 0.01973 -0.05175 -0.02716 1.96048 A26 2.06179 -0.07447 -0.04846 -0.03683 -0.08668 1.97510 A27 1.84133 0.03899 0.14984 -0.00034 0.14387 1.98520 A28 2.02297 0.02030 0.02959 0.04130 0.06351 2.08648 A29 1.96889 0.03710 0.00697 0.09969 0.10251 2.07140 A30 1.96121 0.00593 0.00159 0.02447 0.02172 1.98292 A31 1.91267 0.00087 0.00058 0.01781 0.01237 1.92504 A32 1.96013 0.01686 0.00410 0.05133 0.05020 2.01033 A33 1.94349 0.03504 0.00520 0.09582 0.09589 2.03937 A34 1.85617 0.00247 0.00044 0.02611 0.01876 1.87493 D1 -0.07809 -0.03978 -0.01467 -0.10737 -0.12342 -0.20151 D2 -3.08997 0.00564 0.00829 -0.00984 -0.00249 -3.09245 D3 1.11550 0.06065 -0.00748 0.06692 0.05827 1.17377 D4 3.03907 -0.04454 -0.01871 -0.09654 -0.11597 2.92310 D5 0.02719 0.00089 0.00425 0.00099 0.00496 0.03215 D6 -2.05053 0.05589 -0.01153 0.07775 0.06572 -1.98481 D7 -0.13382 0.00185 -0.02334 -0.00490 -0.02886 -0.16267 D8 3.07136 -0.00131 -0.01175 0.00301 -0.00831 3.06305 D9 3.03221 0.00657 -0.01930 -0.01580 -0.03636 2.99585 D10 -0.04580 0.00341 -0.00771 -0.00789 -0.01581 -0.06161 D11 0.14227 0.03537 0.02658 0.10215 0.12765 0.26991 D12 -2.97691 0.03273 0.02541 0.07226 0.09606 -2.88085 D13 -3.13097 -0.00991 0.00317 0.00522 0.00851 -3.12246 D14 0.03304 -0.01254 0.00199 -0.02467 -0.02308 0.00996 D15 -1.14298 -0.02982 -0.01094 0.01222 0.00390 -1.13908 D16 2.02103 -0.03245 -0.01212 -0.01767 -0.02769 1.99335 D17 -1.30607 0.00450 0.00469 0.00563 0.01091 -1.29516 D18 0.98380 -0.02976 0.01653 -0.04189 -0.01925 0.96454 D19 2.94738 0.00588 -0.00415 0.01712 0.01318 2.96056 D20 0.02814 -0.00043 0.00574 0.01315 0.01908 0.04722 D21 -3.12515 0.00203 0.00650 0.01092 0.01739 -3.10776 D22 -3.13676 0.00258 0.00712 0.04473 0.05165 -3.08510 D23 -0.00686 0.00505 0.00788 0.04250 0.04996 0.04310 D24 1.25762 0.03772 0.00730 0.15387 0.16344 1.42106 D25 -0.91526 0.00260 -0.00006 0.03199 0.03037 -0.88489 D26 -1.86118 0.03521 0.00597 0.12373 0.13126 -1.72992 D27 2.24913 0.00010 -0.00139 0.00185 -0.00181 2.24731 D28 -0.19752 -0.03015 -0.03219 -0.10628 -0.13698 -0.33450 D29 -3.08249 0.01269 0.00706 0.03012 0.03568 -3.04681 D30 1.25612 -0.00653 0.03698 -0.04067 -0.00516 1.25096 D31 2.95564 -0.03253 -0.03284 -0.10402 -0.13514 2.82050 D32 0.07067 0.01032 0.00640 0.03238 0.03753 0.10820 D33 -1.87390 -0.00891 0.03633 -0.03841 -0.00332 -1.87722 D34 2.52242 -0.01356 -0.00372 -0.03553 -0.04173 2.48069 D35 -1.68118 0.02510 0.00302 0.09840 0.10417 -1.57701 D36 -0.63112 -0.01126 -0.00304 -0.03822 -0.04402 -0.67514 D37 1.44846 0.02740 0.00370 0.09571 0.10188 1.55034 D38 0.26554 0.03138 0.04512 0.10841 0.15380 0.41934 D39 -2.94564 0.03659 0.03187 0.10408 0.13556 -2.81008 D40 3.08703 -0.01402 -0.01151 -0.04261 -0.05483 3.03221 D41 -0.12414 -0.00880 -0.02476 -0.04694 -0.07307 -0.19722 D42 -0.89564 -0.03328 0.01285 -0.05677 -0.04134 -0.93697 D43 2.17637 -0.02807 -0.00040 -0.06109 -0.05958 2.11679 D44 -1.33634 0.01525 0.02879 0.02147 0.04448 -1.29186 D45 2.65200 0.01196 -0.10483 -0.00551 -0.11689 2.53511 D46 0.63455 0.02648 -0.02277 0.04759 0.03015 0.66470 D47 -1.66030 0.02319 -0.15639 0.02060 -0.13122 -1.79152 D48 3.10460 -0.00880 0.04188 -0.02525 0.01502 3.11963 D49 0.80976 -0.01209 -0.09173 -0.05223 -0.14635 0.66341 D50 0.35571 -0.01099 -0.02635 -0.00535 -0.03072 0.32499 D51 2.56577 -0.00579 0.17216 -0.00037 0.17199 2.73775 Item Value Threshold Converged? Maximum Force 0.321764 0.000450 NO RMS Force 0.045976 0.000300 NO Maximum Displacement 0.383125 0.001800 NO RMS Displacement 0.103806 0.001200 NO Predicted change in Energy=-1.617680D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.140101 -0.431995 -0.582808 2 6 0 -2.483910 0.847002 -0.705115 3 6 0 -1.013106 1.180806 -0.516351 4 6 0 -0.043009 0.093920 -0.503888 5 6 0 -0.657672 -1.428917 -0.772745 6 6 0 -2.376481 -1.523698 -0.496668 7 1 0 -4.227465 -0.506619 -0.545286 8 1 0 -3.158952 1.714725 -0.723480 9 1 0 0.131972 -2.213994 -0.650354 10 1 0 -2.920784 -2.555446 -0.315270 11 8 0 -1.976238 0.352480 -2.189344 12 8 0 -0.445933 -1.987710 -3.586953 13 16 0 -0.749287 -0.777509 -2.096473 14 6 0 -0.608353 2.516443 -0.369030 15 1 0 -0.696717 2.982817 0.606779 16 1 0 -1.000836 3.181689 -1.144799 17 6 0 1.343050 0.323497 -0.292153 18 1 0 1.851436 -0.430213 0.308694 19 1 0 1.952507 0.501088 -1.176165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442698 0.000000 3 C 2.670141 1.519973 0.000000 4 C 3.142418 2.562346 1.456903 0.000000 5 C 2.681861 2.918822 2.646266 1.664069 0.000000 6 C 1.335047 2.382270 3.028783 2.839337 1.743418 7 H 1.090568 2.213102 3.630475 4.227533 3.694021 8 H 2.151407 1.099529 2.220951 3.519138 4.017625 9 H 3.726465 4.026851 3.585224 2.319167 1.120207 10 H 2.151446 3.452461 4.199910 3.916160 2.569052 11 O 2.133292 1.644755 2.100631 2.577787 2.630350 12 O 4.324774 4.527022 4.448570 3.741767 2.876952 13 S 2.850711 2.753875 2.530095 1.947959 1.478168 14 C 3.892138 2.533318 1.403373 2.491269 3.966268 15 H 4.364194 3.078446 2.146804 3.163328 4.622554 16 H 4.236862 2.800641 2.097290 3.295833 4.638304 17 C 4.555644 3.884612 2.517283 1.420808 2.702741 18 H 5.070524 4.631879 3.388463 2.126952 2.909045 19 H 5.211274 4.474744 3.113235 2.144720 3.271193 6 7 8 9 10 6 C 0.000000 7 H 2.112571 0.000000 8 H 3.339325 2.471406 0.000000 9 H 2.606236 4.683040 5.125462 0.000000 10 H 1.180540 2.440904 4.296245 3.090015 0.000000 11 O 2.558396 2.917019 2.324496 3.660577 3.586133 12 O 3.673171 5.073988 5.409989 3.001465 4.141391 13 S 2.400820 3.818021 3.728650 2.220668 3.324025 14 C 4.411951 4.718892 2.697024 4.796276 5.574431 15 H 4.934358 5.096039 3.072499 5.410541 6.038958 16 H 4.945012 4.937020 2.643285 5.535442 6.106474 17 C 4.157988 5.637713 4.731763 2.834409 5.144815 18 H 4.440676 6.139068 5.547083 2.656728 5.261181 19 H 4.827175 6.293293 5.273031 3.310965 5.816571 11 12 13 14 15 11 O 0.000000 12 O 3.125961 0.000000 13 S 1.670601 1.943744 0.000000 14 C 3.141240 5.537943 3.722102 0.000000 15 H 4.046499 6.508182 4.631457 1.085135 0.000000 16 H 3.169685 5.744103 4.079731 1.094720 1.788872 17 C 3.823329 4.404299 2.974165 2.936477 3.469973 18 H 4.637228 4.783280 3.559382 3.897775 4.269743 19 H 4.060007 4.214088 3.127534 3.357251 4.044287 16 17 18 19 16 H 0.000000 17 C 3.793424 0.000000 18 H 4.826378 1.089748 0.000000 19 H 3.988589 1.088326 1.755660 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045570 -2.130332 -0.539226 2 6 0 1.086212 -1.446244 0.189104 3 6 0 1.513025 0.009321 0.091735 4 6 0 0.625940 0.957889 -0.568466 5 6 0 -0.826911 0.343274 -1.098181 6 6 0 -0.812868 -1.393618 -1.248232 7 1 0 -0.030375 -3.218171 -0.525968 8 1 0 1.792945 -2.103756 0.715575 9 1 0 -1.405167 1.107802 -1.677820 10 1 0 -1.609114 -1.967127 -1.904549 11 8 0 -0.101847 -0.826954 1.143155 12 8 0 -2.780355 0.775230 0.969263 13 16 0 -0.975420 0.370333 0.372259 14 6 0 2.736570 0.421721 0.641569 15 1 0 3.644872 0.261353 0.069917 16 1 0 2.880071 0.104434 1.679426 17 6 0 0.973881 2.325483 -0.733756 18 1 0 0.666414 2.771157 -1.679478 19 1 0 0.676177 3.007807 0.060132 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4463120 1.1131158 0.8523491 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 348.1917618337 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\jr3915\Desktop\TS lab\Alternative pathway\endo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999375 0.008617 0.031265 0.014050 Ang= 4.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.457059765359 A.U. after 21 cycles NFock= 20 Conv=0.59D-08 -V/T= 1.0136 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 0.006237747 -0.022118707 0.045073104 2 6 0.039103900 0.005838473 -0.083551665 3 6 0.018730372 0.013083501 0.049019659 4 6 0.042009415 0.023694521 0.052690881 5 6 -0.071873841 -0.054714100 0.181239486 6 6 0.041076864 -0.059778692 0.020867124 7 1 -0.001228481 0.003754677 -0.001054385 8 1 0.002696627 0.001523155 -0.008102371 9 1 -0.018591948 -0.007540072 0.019951602 10 1 0.035669167 0.030411227 -0.009253826 11 8 -0.037540603 0.017432750 -0.021864207 12 8 -0.035904434 0.091194249 0.119549895 13 16 0.042614725 0.000691273 -0.354067295 14 6 -0.057228877 -0.021640573 -0.002516168 15 1 0.042259675 -0.001353279 -0.003117885 16 1 -0.003108927 0.003037543 0.004561941 17 6 -0.047261815 -0.060331456 -0.027219427 18 1 0.001022412 0.005604286 0.003283524 19 1 0.001318022 0.031211223 0.014510012 ------------------------------------------------------------------- Cartesian Forces: Max 0.354067295 RMS 0.064306038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.228918976 RMS 0.032990334 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.83D-01 DEPred=-1.62D-01 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 7.54D-01 DXNew= 8.4853D-01 2.2622D+00 Trust test= 1.13D+00 RLast= 7.54D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.997 exceeds DXMaxT= 0.849 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.16391945 RMS(Int)= 0.04048692 Iteration 2 RMS(Cart)= 0.05214384 RMS(Int)= 0.01382607 Iteration 3 RMS(Cart)= 0.00287318 RMS(Int)= 0.01366778 Iteration 4 RMS(Cart)= 0.00003783 RMS(Int)= 0.01366776 Iteration 5 RMS(Cart)= 0.00000079 RMS(Int)= 0.01366776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72631 0.03076 0.13451 0.00000 0.12922 2.85552 R2 2.52287 0.00419 -0.21655 0.00000 -0.21860 2.30427 R3 2.06087 0.00093 0.00010 0.00000 0.00010 2.06097 R4 2.87233 0.00117 0.07891 0.00000 0.06627 2.93861 R5 2.07781 -0.00032 0.01621 0.00000 0.01621 2.09402 R6 3.10814 0.02015 0.23105 0.00000 0.22858 3.33672 R7 2.75315 -0.00666 -0.01928 0.00000 -0.02760 2.72555 R8 2.65199 -0.02432 -0.26520 0.00000 -0.26520 2.38679 R9 3.14464 0.00249 0.21014 0.00000 0.21615 3.36078 R10 2.68494 -0.04903 -0.23628 0.00000 -0.23628 2.44865 R11 3.29458 -0.08180 -0.04878 0.00000 -0.04456 3.25002 R12 2.11688 -0.00564 -0.00672 0.00000 -0.00672 2.11017 R13 2.79333 0.22892 0.25009 0.00000 0.25696 3.05029 R14 2.23090 -0.04445 -0.12835 0.00000 -0.12835 2.10255 R15 3.15698 -0.00225 0.16528 0.00000 0.17519 3.33217 R16 3.67314 -0.15405 -0.30083 0.00000 -0.30083 3.37231 R17 2.05061 -0.00683 -0.06269 0.00000 -0.06269 1.98792 R18 2.06872 -0.00027 -0.03436 0.00000 -0.03436 2.03436 R19 2.05933 -0.00159 -0.03604 0.00000 -0.03604 2.02328 R20 2.05664 -0.00595 -0.04756 0.00000 -0.04756 2.00908 A1 2.06037 0.00810 0.00586 0.00000 -0.00740 2.05297 A2 2.11423 -0.00796 0.00243 0.00000 0.00900 2.12323 A3 2.10845 -0.00011 -0.00802 0.00000 -0.00147 2.10698 A4 2.24501 -0.02271 0.00563 0.00000 -0.01893 2.22608 A5 2.00623 0.00941 0.00888 0.00000 0.00317 2.00940 A6 1.52112 0.00761 0.01242 0.00000 0.01308 1.53420 A7 2.00737 0.00696 -0.05027 0.00000 -0.05286 1.95451 A8 1.44992 0.04001 0.27019 0.00000 0.27145 1.72138 A9 1.99512 -0.03414 -0.11578 0.00000 -0.11166 1.88346 A10 2.07322 -0.00632 -0.05040 0.00000 -0.06155 2.01166 A11 2.09570 0.00928 0.07439 0.00000 0.07796 2.17367 A12 2.11423 -0.00299 -0.02362 0.00000 -0.01871 2.09552 A13 2.02125 -0.00016 -0.08249 0.00000 -0.07456 1.94669 A14 2.12976 0.00231 0.02018 0.00000 0.01614 2.14590 A15 2.13209 -0.00213 0.06226 0.00000 0.05840 2.19049 A16 1.96961 0.01335 0.02567 0.00000 -0.02613 1.94348 A17 1.94263 0.00290 -0.07430 0.00000 -0.11070 1.83193 A18 1.33285 0.01711 0.31588 0.00000 0.31900 1.65185 A19 2.26472 -0.02783 -0.08725 0.00000 -0.10573 2.15899 A20 1.67565 0.00978 0.11915 0.00000 0.11749 1.79314 A21 2.03798 0.00892 -0.02717 0.00000 -0.01764 2.02034 A22 2.10509 -0.00389 -0.02309 0.00000 -0.03124 2.07385 A23 2.04976 0.02088 0.09485 0.00000 0.09800 2.14776 A24 2.12516 -0.01705 -0.07434 0.00000 -0.07081 2.05435 A25 1.96048 0.00071 -0.05432 0.00000 -0.03744 1.92304 A26 1.97510 -0.04492 -0.17337 0.00000 -0.17622 1.79888 A27 1.98520 0.01246 0.28774 0.00000 0.26140 2.24659 A28 2.08648 0.01634 0.12702 0.00000 0.09052 2.17699 A29 2.07140 0.03015 0.20502 0.00000 0.17823 2.24963 A30 1.98292 0.00350 0.04343 0.00000 0.01540 1.99832 A31 1.92504 -0.00323 0.02474 0.00000 -0.00645 1.91859 A32 2.01033 0.00731 0.10040 0.00000 0.06597 2.07631 A33 2.03937 0.02609 0.19177 0.00000 0.15824 2.19761 A34 1.87493 0.00049 0.03752 0.00000 -0.00183 1.87310 D1 -0.20151 -0.02884 -0.24684 0.00000 -0.25068 -0.45219 D2 -3.09245 0.00132 -0.00498 0.00000 -0.01074 -3.10320 D3 1.17377 0.03408 0.11654 0.00000 0.10673 1.28050 D4 2.92310 -0.02737 -0.23194 0.00000 -0.23189 2.69121 D5 0.03215 0.00278 0.00993 0.00000 0.00805 0.04020 D6 -1.98481 0.03554 0.13145 0.00000 0.12552 -1.85929 D7 -0.16267 0.00539 -0.05771 0.00000 -0.06131 -0.22398 D8 3.06305 0.00698 -0.01661 0.00000 -0.01345 3.04961 D9 2.99585 0.00401 -0.07272 0.00000 -0.08002 2.91582 D10 -0.06161 0.00560 -0.03162 0.00000 -0.03216 -0.09378 D11 0.26991 0.02479 0.25529 0.00000 0.24352 0.51344 D12 -2.88085 0.02198 0.19212 0.00000 0.17899 -2.70186 D13 -3.12246 -0.00509 0.01702 0.00000 0.01631 -3.10615 D14 0.00996 -0.00790 -0.04615 0.00000 -0.04822 -0.03826 D15 -1.13908 -0.02409 0.00780 0.00000 0.01172 -1.12736 D16 1.99335 -0.02690 -0.05537 0.00000 -0.05281 1.94053 D17 -1.29516 0.00552 0.02182 0.00000 0.01471 -1.28045 D18 0.96454 -0.02575 -0.03851 0.00000 -0.01660 0.94794 D19 2.96056 -0.00288 0.02636 0.00000 0.02158 2.98214 D20 0.04722 -0.00564 0.03816 0.00000 0.03296 0.08018 D21 -3.10776 -0.00408 0.03477 0.00000 0.03194 -3.07582 D22 -3.08510 -0.00287 0.10331 0.00000 0.09383 -2.99127 D23 0.04310 -0.00130 0.09992 0.00000 0.09281 0.13591 D24 1.42106 0.03733 0.32687 0.00000 0.33472 1.75578 D25 -0.88489 0.00575 0.06074 0.00000 0.05616 -0.82873 D26 -1.72992 0.03444 0.26251 0.00000 0.26709 -1.46284 D27 2.24731 0.00286 -0.00362 0.00000 -0.01147 2.23585 D28 -0.33450 -0.02088 -0.27396 0.00000 -0.26911 -0.60361 D29 -3.04681 0.00878 0.07137 0.00000 0.06695 -2.97985 D30 1.25096 -0.00602 -0.01032 0.00000 -0.01111 1.23985 D31 2.82050 -0.02248 -0.27027 0.00000 -0.26767 2.55283 D32 0.10820 0.00718 0.07505 0.00000 0.06840 0.17659 D33 -1.87722 -0.00762 -0.00663 0.00000 -0.00967 -1.88689 D34 2.48069 -0.00571 -0.08346 0.00000 -0.09297 2.38772 D35 -1.57701 0.02792 0.20834 0.00000 0.21551 -1.36150 D36 -0.67514 -0.00403 -0.08803 0.00000 -0.09520 -0.77034 D37 1.55034 0.02960 0.20377 0.00000 0.21328 1.76363 D38 0.41934 0.01822 0.30761 0.00000 0.30617 0.72551 D39 -2.81008 0.01845 0.27112 0.00000 0.26909 -2.54100 D40 3.03221 -0.00544 -0.10966 0.00000 -0.09995 2.93226 D41 -0.19722 -0.00522 -0.14614 0.00000 -0.13703 -0.33425 D42 -0.93697 -0.00456 -0.08267 0.00000 -0.08677 -1.02374 D43 2.11679 -0.00433 -0.11916 0.00000 -0.12385 1.99293 D44 -1.29186 0.00022 0.08897 0.00000 0.05889 -1.23297 D45 2.53511 0.01313 -0.23377 0.00000 -0.26613 2.26898 D46 0.66470 0.01207 0.06031 0.00000 0.07691 0.74161 D47 -1.79152 0.02499 -0.26243 0.00000 -0.24810 -2.03962 D48 3.11963 -0.00993 0.03004 0.00000 0.02688 -3.13668 D49 0.66341 0.00299 -0.29270 0.00000 -0.29813 0.36528 D50 0.32499 0.00342 -0.06144 0.00000 -0.05690 0.26809 D51 2.73775 -0.01406 0.34397 0.00000 0.33058 3.06833 Item Value Threshold Converged? Maximum Force 0.228919 0.000450 NO RMS Force 0.032990 0.000300 NO Maximum Displacement 0.736033 0.001800 NO RMS Displacement 0.198322 0.001200 NO Predicted change in Energy=-8.184514D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.097910 -0.503101 -0.484931 2 6 0 -2.433714 0.817090 -0.800044 3 6 0 -0.969346 1.238899 -0.490426 4 6 0 -0.011042 0.161326 -0.463639 5 6 0 -0.754749 -1.385506 -0.929574 6 6 0 -2.383339 -1.486195 -0.386077 7 1 0 -4.177295 -0.583118 -0.350846 8 1 0 -3.116326 1.688933 -0.842836 9 1 0 0.021365 -2.157019 -0.707473 10 1 0 -2.763749 -2.484090 -0.073955 11 8 0 -2.197520 0.230786 -2.448743 12 8 0 -0.440552 -1.911840 -3.932571 13 16 0 -0.922488 -0.986692 -2.484654 14 6 0 -0.583179 2.432814 -0.346531 15 1 0 -0.394455 2.963440 0.541974 16 1 0 -0.926357 3.108194 -1.111399 17 6 0 1.234684 0.333578 -0.151355 18 1 0 1.708839 -0.373113 0.498344 19 1 0 1.987252 0.733979 -0.786673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511078 0.000000 3 C 2.750523 1.555043 0.000000 4 C 3.157638 2.532299 1.442300 0.000000 5 C 2.542981 2.772568 2.669533 1.778451 0.000000 6 C 1.219369 2.340733 3.071873 2.889315 1.719835 7 H 1.090620 2.280885 3.691905 4.233744 3.562664 8 H 2.221136 1.108107 2.221766 3.481403 3.877724 9 H 3.537633 3.857630 3.544133 2.331358 1.116653 10 H 2.050581 3.396162 4.153791 3.837640 2.444393 11 O 2.281633 1.765714 2.521845 2.954006 2.646103 12 O 4.575185 4.607871 4.696290 4.063987 3.064920 13 S 2.994197 2.894019 2.988711 2.496634 1.614144 14 C 3.868155 2.498143 1.263037 2.345359 3.866386 15 H 4.514434 3.250602 2.090548 3.001684 4.605279 16 H 4.260229 2.760113 1.970208 3.153002 4.500650 17 C 4.425232 3.756558 2.406725 1.295772 2.742028 18 H 4.908010 4.501460 3.278556 2.041819 3.022111 19 H 5.242164 4.421767 3.013997 2.103677 3.468602 6 7 8 9 10 6 C 0.000000 7 H 2.008748 0.000000 8 H 3.290492 2.555372 0.000000 9 H 2.517121 4.498121 4.965357 0.000000 10 H 1.112621 2.385052 4.257888 2.874923 0.000000 11 O 2.690194 2.997186 2.355702 3.695549 3.651135 12 O 4.066105 5.343922 5.447182 3.267221 4.540224 13 S 2.605305 3.912771 3.829812 2.327852 3.382885 14 C 4.312861 4.691858 2.686357 4.643524 5.385641 15 H 4.961471 5.261662 3.309177 5.287072 5.972312 16 H 4.874146 4.977230 2.623431 5.365054 5.977118 17 C 4.056693 5.492690 4.609384 2.825683 4.892107 18 H 4.332098 5.950781 5.415996 2.735669 4.978734 19 H 4.918507 6.318728 5.192456 3.496978 5.782382 11 12 13 14 15 11 O 0.000000 12 O 3.143172 0.000000 13 S 1.763307 1.784552 0.000000 14 C 3.445913 5.635249 4.047186 0.000000 15 H 4.434279 6.617555 5.004282 1.051962 0.000000 16 H 3.418160 5.778906 4.319020 1.076537 1.742847 17 C 4.131414 4.705944 3.441044 2.783794 3.170327 18 H 4.930482 5.159513 4.024753 3.720267 3.944405 19 H 4.530782 4.774020 3.782913 3.112374 3.522545 16 17 18 19 16 H 0.000000 17 C 3.645583 0.000000 18 H 4.653497 1.070675 0.000000 19 H 3.772461 1.063159 1.718847 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085425 -2.091689 -0.637793 2 6 0 0.954733 -1.412482 0.394842 3 6 0 1.642872 -0.022106 0.287712 4 6 0 0.958512 0.941243 -0.539233 5 6 0 -0.595666 0.308725 -1.128587 6 6 0 -0.509378 -1.382075 -1.431214 7 1 0 -0.013521 -3.177064 -0.678083 8 1 0 1.505549 -2.097043 1.070031 9 1 0 -0.944089 1.055958 -1.881686 10 1 0 -1.104576 -1.786757 -2.279681 11 8 0 -0.525454 -0.912744 1.217675 12 8 0 -2.896659 1.093861 0.737621 13 16 0 -1.319117 0.375873 0.312792 14 6 0 2.681262 0.313914 0.923401 15 1 0 3.677543 0.352580 0.587910 16 1 0 2.656683 0.080154 1.973965 17 6 0 1.434757 2.120082 -0.789343 18 1 0 1.376496 2.501640 -1.788024 19 1 0 1.413587 2.953962 -0.130174 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4079046 0.9752644 0.7976840 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 342.6842583006 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\jr3915\Desktop\TS lab\Alternative pathway\endo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997044 0.010368 0.069201 0.031728 Ang= 8.81 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) = 0.353232686025 A.U. after 24 cycles NFock= 23 Conv=0.48D-08 -V/T= 1.0105 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 -0.083605042 0.180169428 0.006816972 2 6 0.013794235 -0.020146495 -0.101490404 3 6 -0.067547195 -0.167385985 -0.026924177 4 6 -0.100880677 -0.055332659 -0.006935582 5 6 -0.038141887 0.009005245 0.127435863 6 6 0.188402937 -0.187018670 0.006016447 7 1 -0.006451981 0.013350765 -0.000170680 8 1 0.004256601 -0.007922955 -0.007505173 9 1 -0.019208666 0.001210552 0.010748948 10 1 0.017239359 0.003623028 -0.006631081 11 8 0.001595523 0.005890635 0.057494243 12 8 -0.059019830 0.055323267 0.127084697 13 16 0.052178419 0.028218624 -0.213527979 14 6 0.000104794 0.133053258 0.011480933 15 1 0.039835717 0.003974931 0.007806459 16 1 -0.015608984 0.021173346 -0.003073735 17 6 0.057792187 -0.035185073 0.000920657 18 1 0.010562404 -0.015307323 0.001579829 19 1 0.004702088 0.033306082 0.008873764 ------------------------------------------------------------------- Cartesian Forces: Max 0.213527979 RMS 0.071076295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.190592106 RMS 0.035838379 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 ITU= 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00689 0.00882 0.01620 0.01725 0.01745 Eigenvalues --- 0.01971 0.02136 0.02164 0.02244 0.02508 Eigenvalues --- 0.04602 0.05370 0.05593 0.05904 0.06786 Eigenvalues --- 0.10064 0.10964 0.12740 0.14609 0.15318 Eigenvalues --- 0.15889 0.15998 0.16000 0.16000 0.16024 Eigenvalues --- 0.16060 0.19344 0.21330 0.24039 0.24934 Eigenvalues --- 0.25082 0.30162 0.32304 0.32474 0.32588 Eigenvalues --- 0.32740 0.32879 0.34825 0.34951 0.35021 Eigenvalues --- 0.35070 0.36119 0.37381 0.40855 0.41370 Eigenvalues --- 0.44585 0.46752 0.49309 0.62934 0.75484 Eigenvalues --- 2.09990 RFO step: Lambda=-1.74593356D-01 EMin= 6.88937004D-03 Quartic linear search produced a step of -0.18297. Iteration 1 RMS(Cart)= 0.07468353 RMS(Int)= 0.00828400 Iteration 2 RMS(Cart)= 0.00817562 RMS(Int)= 0.00135994 Iteration 3 RMS(Cart)= 0.00002134 RMS(Int)= 0.00135988 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00135988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85552 -0.03461 -0.02364 0.01272 -0.01100 2.84453 R2 2.30427 0.19059 0.04000 0.19161 0.23130 2.53557 R3 2.06097 0.00539 -0.00002 0.00719 0.00717 2.06815 R4 2.93861 -0.03391 -0.01213 -0.02048 -0.03172 2.90688 R5 2.09402 -0.00857 -0.00297 -0.00893 -0.01189 2.08213 R6 3.33672 -0.05153 -0.04182 -0.04079 -0.08307 3.25365 R7 2.72555 0.02452 0.00505 0.01933 0.02507 2.75062 R8 2.38679 0.15883 0.04852 0.16781 0.21634 2.60313 R9 3.36078 -0.06885 -0.03955 -0.04281 -0.08268 3.27811 R10 2.44865 0.07069 0.04323 0.04141 0.08464 2.53330 R11 3.25002 -0.09829 0.00815 -0.16068 -0.15269 3.09733 R12 2.11017 -0.01205 0.00123 -0.01522 -0.01399 2.09618 R13 3.05029 0.08967 -0.04701 0.02046 -0.02619 3.02410 R14 2.10255 -0.01100 0.02348 -0.05968 -0.03620 2.06635 R15 3.33217 -0.01410 -0.03205 -0.00911 -0.04162 3.29055 R16 3.37231 -0.14773 0.05504 -0.31660 -0.26156 3.11075 R17 1.98792 0.01575 0.01147 0.01085 0.02232 2.01024 R18 2.03436 0.02044 0.00629 0.02316 0.02945 2.06381 R19 2.02328 0.01574 0.00659 0.01585 0.02245 2.04573 R20 2.00908 0.01057 0.00870 0.00538 0.01408 2.02316 A1 2.05297 -0.00733 0.00135 -0.00932 -0.00769 2.04528 A2 2.12323 -0.01051 -0.00165 -0.02573 -0.02778 2.09545 A3 2.10698 0.01782 0.00027 0.03499 0.03487 2.14185 A4 2.22608 -0.01862 0.00346 -0.04176 -0.03511 2.19098 A5 2.00940 0.00034 -0.00058 0.00331 0.00337 2.01277 A6 1.53420 0.01921 -0.00239 0.03225 0.02951 1.56371 A7 1.95451 0.01397 0.00967 0.00674 0.01632 1.97083 A8 1.72138 -0.00548 -0.04967 0.06454 0.01489 1.73627 A9 1.88346 -0.00849 0.02043 -0.03953 -0.01923 1.86423 A10 2.01166 0.00988 0.01126 -0.00866 0.00371 2.01537 A11 2.17367 -0.01591 -0.01426 -0.00273 -0.01736 2.15630 A12 2.09552 0.00574 0.00342 0.00983 0.01275 2.10826 A13 1.94669 0.01099 0.01364 -0.00984 0.00353 1.95022 A14 2.14590 0.01288 -0.00295 0.03177 0.02890 2.17481 A15 2.19049 -0.02392 -0.01068 -0.02210 -0.03268 2.15781 A16 1.94348 0.01622 0.00478 0.02742 0.03884 1.98232 A17 1.83193 0.00904 0.02025 -0.00174 0.02341 1.85534 A18 1.65185 -0.02602 -0.05837 0.03396 -0.02507 1.62678 A19 2.15899 -0.02862 0.01935 -0.10326 -0.08138 2.07761 A20 1.79314 0.00861 -0.02150 0.04710 0.02671 1.81984 A21 2.02034 0.02188 0.00323 0.03290 0.03417 2.05451 A22 2.07385 -0.02143 0.00572 -0.05136 -0.04490 2.02895 A23 2.14776 0.02477 -0.01793 0.07852 0.06027 2.20802 A24 2.05435 -0.00386 0.01296 -0.02976 -0.01708 2.03727 A25 1.92304 0.01546 0.00685 -0.02647 -0.02129 1.90175 A26 1.79888 0.00127 0.03224 0.01057 0.04304 1.84192 A27 2.24659 -0.02319 -0.04783 -0.02765 -0.07558 2.17101 A28 2.17699 0.01428 -0.01656 -0.00891 -0.02506 2.15193 A29 2.24963 0.01058 -0.03261 0.06253 0.03178 2.28141 A30 1.99832 0.00687 -0.00282 0.01783 0.01695 2.01527 A31 1.91859 -0.00832 0.00118 -0.01833 -0.01508 1.90352 A32 2.07631 0.00052 -0.01207 0.01256 0.00325 2.07956 A33 2.19761 0.01065 -0.02895 0.05698 0.03072 2.22833 A34 1.87310 -0.00173 0.00034 -0.00272 0.00066 1.87375 D1 -0.45219 -0.01172 0.04587 -0.10219 -0.05498 -0.50718 D2 -3.10320 -0.00556 0.00197 -0.02730 -0.02472 -3.12792 D3 1.28050 -0.00544 -0.01953 0.00064 -0.01822 1.26228 D4 2.69121 -0.00207 0.04243 -0.06339 -0.02039 2.67082 D5 0.04020 0.00409 -0.00147 0.01150 0.00987 0.05008 D6 -1.85929 0.00420 -0.02297 0.03944 0.01638 -1.84291 D7 -0.22398 0.01150 0.01122 0.02096 0.03327 -0.19071 D8 3.04961 0.01663 0.00246 0.04718 0.05006 3.09967 D9 2.91582 0.00192 0.01464 -0.01753 -0.00239 2.91344 D10 -0.09378 0.00704 0.00588 0.00870 0.01440 -0.07937 D11 0.51344 0.01206 -0.04456 0.08609 0.04231 0.55575 D12 -2.70186 0.00784 -0.03275 0.06207 0.02994 -2.67192 D13 -3.10615 0.00325 -0.00298 0.01285 0.01010 -3.09605 D14 -0.03826 -0.00098 0.00882 -0.01117 -0.00227 -0.04053 D15 -1.12736 -0.00437 -0.00214 0.00306 0.00165 -1.12571 D16 1.94053 -0.00860 0.00966 -0.02095 -0.01073 1.92981 D17 -1.28045 -0.00450 -0.00269 0.00308 0.00108 -1.27938 D18 0.94794 -0.02062 0.00304 -0.02941 -0.02786 0.92008 D19 2.98214 -0.01043 -0.00395 -0.00686 -0.00996 2.97218 D20 0.08018 -0.00783 -0.00603 -0.00618 -0.01238 0.06780 D21 -3.07582 -0.01168 -0.00584 -0.01904 -0.02566 -3.10148 D22 -2.99127 -0.00280 -0.01717 0.01720 0.00098 -2.99029 D23 0.13591 -0.00665 -0.01698 0.00434 -0.01229 0.12362 D24 1.75578 0.03209 -0.06124 0.19237 0.13077 1.88654 D25 -0.82873 0.01465 -0.01028 0.06328 0.05333 -0.77539 D26 -1.46284 0.02778 -0.04887 0.16651 0.11731 -1.34552 D27 2.23585 0.01034 0.00210 0.03742 0.03988 2.27573 D28 -0.60361 -0.01857 0.04924 -0.10247 -0.05485 -0.65847 D29 -2.97985 -0.00086 -0.01225 0.01507 0.00358 -2.97627 D30 1.23985 -0.01719 0.00203 -0.03122 -0.02931 1.21054 D31 2.55283 -0.01498 0.04897 -0.08976 -0.04234 2.51049 D32 0.17659 0.00273 -0.01251 0.02779 0.01609 0.19269 D33 -1.88689 -0.01360 0.00177 -0.01850 -0.01679 -1.90368 D34 2.38772 0.01049 0.01701 0.02345 0.04118 2.42890 D35 -1.36150 0.02890 -0.03943 0.15756 0.11773 -1.24377 D36 -0.77034 0.00645 0.01742 0.00895 0.02676 -0.74358 D37 1.76363 0.02486 -0.03902 0.14306 0.10331 1.86694 D38 0.72551 0.00148 -0.05602 0.07533 0.02014 0.74565 D39 -2.54100 -0.00109 -0.04923 0.05891 0.01126 -2.52974 D40 2.93226 0.00563 0.01829 0.00225 0.01851 2.95077 D41 -0.33425 0.00306 0.02507 -0.01417 0.00963 -0.32462 D42 -1.02374 0.02185 0.01588 0.00860 0.02371 -1.00003 D43 1.99293 0.01928 0.02266 -0.00782 0.01483 2.00777 D44 -1.23297 -0.00008 -0.01077 -0.01272 -0.02026 -1.25323 D45 2.26898 0.01707 0.04869 0.06112 0.11277 2.38176 D46 0.74161 0.01111 -0.01407 0.03408 0.01784 0.75945 D47 -2.03962 0.02826 0.04539 0.10792 0.15087 -1.88875 D48 -3.13668 -0.00189 -0.00492 -0.03734 -0.04176 3.10475 D49 0.36528 0.01525 0.05455 0.03649 0.09127 0.45655 D50 0.26809 0.01051 0.01041 0.01796 0.02809 0.29618 D51 3.06833 -0.01578 -0.06048 -0.05733 -0.11713 2.95120 Item Value Threshold Converged? Maximum Force 0.190592 0.000450 NO RMS Force 0.035838 0.000300 NO Maximum Displacement 0.335800 0.001800 NO RMS Displacement 0.079571 0.001200 NO Predicted change in Energy=-1.324191D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.099785 -0.497121 -0.501467 2 6 0 -2.450188 0.814270 -0.853715 3 6 0 -1.006676 1.218195 -0.508243 4 6 0 -0.044037 0.127169 -0.467539 5 6 0 -0.762426 -1.381272 -0.934128 6 6 0 -2.299647 -1.569167 -0.397396 7 1 0 -4.185393 -0.554762 -0.375441 8 1 0 -3.133322 1.676361 -0.917905 9 1 0 -0.012905 -2.166696 -0.706614 10 1 0 -2.601701 -2.581468 -0.115119 11 8 0 -2.209288 0.248920 -2.462064 12 8 0 -0.581581 -1.888413 -3.754873 13 16 0 -0.929856 -0.932229 -2.460968 14 6 0 -0.599692 2.524206 -0.346211 15 1 0 -0.329225 3.063087 0.530186 16 1 0 -0.965096 3.226692 -1.098357 17 6 0 1.249516 0.264825 -0.143686 18 1 0 1.718656 -0.482891 0.483013 19 1 0 2.022767 0.728660 -0.720879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505258 0.000000 3 C 2.706190 1.538257 0.000000 4 C 3.119053 2.531956 1.455564 0.000000 5 C 2.536172 2.770453 2.645424 1.734700 0.000000 6 C 1.341765 2.431391 3.074646 2.823164 1.639035 7 H 1.094417 2.261400 3.642150 4.198136 3.565383 8 H 2.213272 1.101814 2.213677 3.485184 3.869178 9 H 3.515451 3.853329 3.533330 2.306500 1.109250 10 H 2.177580 3.478436 4.139577 3.742000 2.343966 11 O 2.278926 1.721755 2.490621 2.946399 2.661865 12 O 4.343006 4.383253 4.513572 3.893339 2.871672 13 S 2.955936 2.818675 2.905746 2.425028 1.600285 14 C 3.924664 2.570171 1.377517 2.463586 3.952833 15 H 4.627677 3.386864 2.222813 3.113904 4.699384 16 H 4.333585 2.843436 2.093806 3.294438 4.615342 17 C 4.430011 3.807078 2.476332 1.340563 2.717048 18 H 4.918006 4.566041 3.362100 2.093516 2.995187 19 H 5.271738 4.475745 3.076098 2.167406 3.500655 6 7 8 9 10 6 C 0.000000 7 H 2.141387 0.000000 8 H 3.391076 2.525674 0.000000 9 H 2.383663 4.485272 4.954870 0.000000 10 H 1.093467 2.585225 4.365340 2.687707 0.000000 11 O 2.752537 2.984106 2.296923 3.706873 3.697734 12 O 3.785013 5.117290 5.221819 3.113313 4.220074 13 S 2.557410 3.884640 3.747140 2.332909 3.319346 14 C 4.432626 4.726325 2.732207 4.741178 5.489021 15 H 5.118667 5.364608 3.447164 5.383341 6.118952 16 H 5.027190 5.019194 2.671571 5.490789 6.113915 17 C 4.003056 5.501243 4.669168 2.796943 4.788953 18 H 4.254630 5.966566 5.492416 2.692343 4.840173 19 H 4.905906 6.348838 5.246161 3.539385 5.719230 11 12 13 14 15 11 O 0.000000 12 O 2.981439 0.000000 13 S 1.741282 1.646139 0.000000 14 C 3.499223 5.575887 4.065483 0.000000 15 H 4.517492 6.553073 5.026959 1.063775 0.000000 16 H 3.503547 5.776544 4.376594 1.092122 1.755920 17 C 4.163948 4.585850 3.398882 2.926669 3.282803 18 H 4.963645 5.022575 3.985416 3.886513 4.095119 19 H 4.601322 4.778788 3.808470 3.200258 3.542115 16 17 18 19 16 H 0.000000 17 C 3.819498 0.000000 18 H 4.843993 1.082554 0.000000 19 H 3.912797 1.070612 1.734847 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084047 -2.019064 -0.780886 2 6 0 0.834866 -1.485089 0.285074 3 6 0 1.606030 -0.155845 0.216870 4 6 0 0.947388 0.912905 -0.519765 5 6 0 -0.631546 0.441325 -1.061764 6 6 0 -0.717559 -1.120813 -1.550393 7 1 0 -0.239333 -3.097794 -0.880777 8 1 0 1.349270 -2.249066 0.889825 9 1 0 -0.976183 1.240387 -1.749632 10 1 0 -1.386355 -1.338046 -2.387766 11 8 0 -0.535607 -0.971667 1.192071 12 8 0 -2.699836 1.047784 0.835835 13 16 0 -1.233838 0.424618 0.420760 14 6 0 2.789885 0.072473 0.883138 15 1 0 3.785278 0.161537 0.518613 16 1 0 2.818945 -0.270029 1.919757 17 6 0 1.472573 2.128152 -0.730635 18 1 0 1.350340 2.594467 -1.699930 19 1 0 1.617461 2.911455 -0.015335 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4205801 0.9929629 0.8260937 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 343.5303681874 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\jr3915\Desktop\TS lab\Alternative pathway\endo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998587 -0.040397 -0.020564 0.027717 Ang= -6.09 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) = 0.220205393438 A.U. after 20 cycles NFock= 19 Conv=0.51D-08 -V/T= 1.0065 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 0.023198302 0.012253742 0.020376103 2 6 0.017945970 -0.027322217 -0.087783547 3 6 -0.002743055 -0.012103963 -0.004880973 4 6 -0.044092984 -0.028599838 0.007668052 5 6 -0.035470747 0.002496470 0.144684615 6 6 0.060033535 -0.001587473 -0.012546361 7 1 0.005320629 0.004966634 0.000386567 8 1 0.002417191 -0.004758246 -0.005921399 9 1 -0.011033634 -0.000993698 0.007240064 10 1 0.005880874 0.007707764 -0.003544145 11 8 -0.003615707 0.007245915 0.058508487 12 8 -0.045273087 0.049265456 0.100093943 13 16 0.046663107 0.027732801 -0.215962129 14 6 -0.042526805 -0.012749720 -0.008953579 15 1 0.030709683 -0.009113534 -0.000860160 16 1 -0.010846826 0.004157946 0.005008182 17 6 0.003371182 -0.036598897 -0.011314864 18 1 0.003730903 -0.009476108 -0.004185585 19 1 -0.003668530 0.027476966 0.011986730 ------------------------------------------------------------------- Cartesian Forces: Max 0.215962129 RMS 0.044437640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.116871300 RMS 0.022017059 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.33D-01 DEPred=-1.32D-01 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.33D-01 DXNew= 1.4270D+00 1.8994D+00 Trust test= 1.00D+00 RLast= 6.33D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00697 0.00878 0.01351 0.01693 0.01727 Eigenvalues --- 0.01771 0.02135 0.02168 0.02255 0.02580 Eigenvalues --- 0.04667 0.05353 0.05781 0.05977 0.06664 Eigenvalues --- 0.10130 0.10838 0.12762 0.14536 0.15181 Eigenvalues --- 0.15843 0.15974 0.15996 0.15999 0.16022 Eigenvalues --- 0.16171 0.18562 0.21010 0.22483 0.24784 Eigenvalues --- 0.24959 0.26087 0.32084 0.32471 0.32574 Eigenvalues --- 0.32757 0.33088 0.34579 0.34859 0.34967 Eigenvalues --- 0.35022 0.36091 0.37516 0.39491 0.41666 Eigenvalues --- 0.42002 0.45216 0.46963 0.70611 0.96412 Eigenvalues --- 2.02768 RFO step: Lambda=-1.67981993D-01 EMin= 6.97455288D-03 Quartic linear search produced a step of 0.93958. Iteration 1 RMS(Cart)= 0.10514502 RMS(Int)= 0.04099306 Iteration 2 RMS(Cart)= 0.02960412 RMS(Int)= 0.01677279 Iteration 3 RMS(Cart)= 0.01578077 RMS(Int)= 0.00431793 Iteration 4 RMS(Cart)= 0.00002943 RMS(Int)= 0.00431784 Iteration 5 RMS(Cart)= 0.00000036 RMS(Int)= 0.00431784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84453 -0.02597 -0.01033 -0.02562 -0.03779 2.80673 R2 2.53557 -0.00805 0.21732 -0.10876 0.10786 2.64343 R3 2.06815 -0.00549 0.00674 -0.01952 -0.01277 2.05537 R4 2.90688 -0.03449 -0.02980 -0.04556 -0.07806 2.82882 R5 2.08213 -0.00488 -0.01117 -0.00865 -0.01982 2.06230 R6 3.25365 -0.05083 -0.07805 -0.08944 -0.17178 3.08187 R7 2.75062 -0.00930 0.02355 -0.01843 0.00413 2.75475 R8 2.60313 -0.02405 0.20327 -0.17016 0.03311 2.63624 R9 3.27811 -0.06603 -0.07768 -0.09346 -0.16915 3.10896 R10 2.53330 0.00055 0.07953 -0.02745 0.05208 2.58538 R11 3.09733 -0.07225 -0.14347 -0.12795 -0.26967 2.82765 R12 2.09618 -0.00527 -0.01314 -0.00083 -0.01397 2.08220 R13 3.02410 0.10798 -0.02461 0.02036 0.00037 3.02447 R14 2.06635 -0.00968 -0.03401 -0.02455 -0.05856 2.00780 R15 3.29055 -0.02108 -0.03911 -0.02093 -0.05833 3.23222 R16 3.11075 -0.11687 -0.24576 -0.27427 -0.52003 2.59072 R17 2.01024 0.00248 0.02098 -0.00208 0.01890 2.02914 R18 2.06381 0.00285 0.02767 -0.00359 0.02408 2.08790 R19 2.04573 0.00574 0.02109 0.00784 0.02894 2.07467 R20 2.02316 0.00279 0.01323 0.00129 0.01453 2.03769 A1 2.04528 0.00614 -0.00722 0.00759 -0.00584 2.03944 A2 2.09545 -0.00790 -0.02611 -0.01610 -0.04034 2.05511 A3 2.14185 0.00157 0.03276 0.00725 0.04149 2.18334 A4 2.19098 -0.02563 -0.03298 -0.06390 -0.09873 2.09225 A5 2.01277 0.00683 0.00316 0.01252 0.01483 2.02760 A6 1.56371 0.01758 0.02773 0.05829 0.08787 1.65158 A7 1.97083 0.01253 0.01533 0.01718 0.03008 2.00091 A8 1.73627 0.00565 0.01399 0.03375 0.05138 1.78765 A9 1.86423 -0.01496 -0.01807 -0.03351 -0.05154 1.81270 A10 2.01537 0.00428 0.00348 0.00078 0.00131 2.01668 A11 2.15630 -0.00838 -0.01631 -0.01435 -0.02959 2.12671 A12 2.10826 0.00413 0.01198 0.01331 0.02691 2.13517 A13 1.95022 0.00151 0.00331 -0.02834 -0.02342 1.92680 A14 2.17481 0.00966 0.02716 0.03900 0.06508 2.23989 A15 2.15781 -0.01113 -0.03071 -0.01081 -0.04224 2.11557 A16 1.98232 0.00203 0.03649 -0.00496 0.02664 2.00897 A17 1.85534 0.00594 0.02199 0.01244 0.03274 1.88808 A18 1.62678 -0.01103 -0.02355 0.01753 -0.00421 1.62257 A19 2.07761 -0.01362 -0.07646 -0.07036 -0.14587 1.93174 A20 1.81984 0.00717 0.02509 0.05880 0.08712 1.90697 A21 2.05451 0.01055 0.03211 0.00619 0.03653 2.09105 A22 2.02895 0.00210 -0.04219 0.00476 -0.03887 1.99008 A23 2.20802 0.00109 0.05663 -0.00297 0.05433 2.26235 A24 2.03727 -0.00330 -0.01605 -0.00355 -0.01901 2.01826 A25 1.90175 0.01318 -0.02000 -0.01243 -0.03037 1.87138 A26 1.84192 -0.02327 0.04044 -0.02851 0.00702 1.84894 A27 2.17101 -0.00960 -0.07101 -0.03011 -0.11808 2.05293 A28 2.15193 0.01705 -0.02355 -0.01898 -0.07111 2.08083 A29 2.28141 -0.00111 0.02986 -0.01030 0.01545 2.29686 A30 2.01527 0.00261 0.01592 0.01217 0.02391 2.03918 A31 1.90352 0.00257 -0.01417 0.02449 0.00600 1.90952 A32 2.07956 -0.00037 0.00306 0.00357 0.00197 2.08152 A33 2.22833 0.00354 0.02887 0.01374 0.03800 2.26633 A34 1.87375 0.00263 0.00062 0.01972 0.01547 1.88922 D1 -0.50718 -0.01181 -0.05166 -0.09407 -0.14016 -0.64733 D2 -3.12792 -0.00249 -0.02323 -0.02528 -0.04843 3.10684 D3 1.26228 0.00446 -0.01712 -0.01869 -0.03888 1.22340 D4 2.67082 -0.00643 -0.01916 -0.05639 -0.07183 2.59898 D5 0.05008 0.00288 0.00928 0.01240 0.01990 0.06997 D6 -1.84291 0.00983 0.01539 0.01899 0.02944 -1.81347 D7 -0.19071 0.00986 0.03126 0.03115 0.06425 -0.12645 D8 3.09967 0.01108 0.04704 0.04594 0.09435 -3.08917 D9 2.91344 0.00413 -0.00224 -0.00814 -0.01161 2.90183 D10 -0.07937 0.00535 0.01353 0.00664 0.01848 -0.06089 D11 0.55575 0.00684 0.03976 0.06572 0.10080 0.65654 D12 -2.67192 0.00755 0.02813 0.06298 0.08590 -2.58602 D13 -3.09605 -0.00340 0.00949 -0.00213 0.00725 -3.08881 D14 -0.04053 -0.00269 -0.00214 -0.00488 -0.00765 -0.04818 D15 -1.12571 -0.01301 0.00155 -0.01641 -0.01227 -1.13798 D16 1.92981 -0.01230 -0.01008 -0.01915 -0.02716 1.90264 D17 -1.27938 0.00499 0.00101 0.02503 0.02350 -1.25588 D18 0.92008 -0.01698 -0.02618 -0.02462 -0.04704 0.87304 D19 2.97218 -0.00595 -0.00936 -0.00286 -0.01150 2.96068 D20 0.06780 -0.00538 -0.01164 -0.00049 -0.01598 0.05182 D21 -3.10148 -0.00452 -0.02411 -0.00698 -0.03474 -3.13622 D22 -2.99029 -0.00540 0.00092 0.00363 0.00203 -2.98827 D23 0.12362 -0.00454 -0.01155 -0.00286 -0.01674 0.10688 D24 1.88654 0.02352 0.12287 0.18002 0.30395 2.19050 D25 -0.77539 0.01156 0.05011 0.10054 0.15073 -0.62466 D26 -1.34552 0.02423 0.11023 0.17644 0.28658 -1.05894 D27 2.27573 0.01226 0.03747 0.09696 0.13336 2.40909 D28 -0.65847 -0.00799 -0.05154 -0.07078 -0.12508 -0.78355 D29 -2.97627 0.00369 0.00336 0.01775 0.02229 -2.95399 D30 1.21054 -0.00489 -0.02754 0.00173 -0.02369 1.18686 D31 2.51049 -0.00923 -0.03978 -0.06530 -0.10985 2.40064 D32 0.19269 0.00245 0.01512 0.02324 0.03752 0.23021 D33 -1.90368 -0.00613 -0.01578 0.00721 -0.00845 -1.91214 D34 2.42890 0.00818 0.03869 0.08408 0.12171 2.55061 D35 -1.24377 0.02298 0.11062 0.17987 0.29065 -0.95312 D36 -0.74358 0.00940 0.02514 0.07671 0.10169 -0.64189 D37 1.86694 0.02420 0.09707 0.17250 0.27062 2.13756 D38 0.74565 0.00448 0.01893 0.06298 0.08238 0.82803 D39 -2.52974 0.00372 0.01058 0.04965 0.06357 -2.46617 D40 2.95077 0.00243 0.01740 0.00959 0.02460 2.97537 D41 -0.32462 0.00166 0.00905 -0.00374 0.00579 -0.31883 D42 -1.00003 0.01290 0.02228 0.01593 0.03107 -0.96896 D43 2.00777 0.01214 0.01394 0.00260 0.01226 2.02003 D44 -1.25323 -0.00738 -0.01904 -0.03765 -0.05415 -1.30738 D45 2.38176 0.01829 0.10596 0.11642 0.21588 2.59764 D46 0.75945 -0.00734 0.01676 -0.02673 -0.00883 0.75062 D47 -1.88875 0.01833 0.14176 0.12734 0.26120 -1.62755 D48 3.10475 -0.01053 -0.03924 -0.06381 -0.10007 3.00467 D49 0.45655 0.01514 0.08576 0.09026 0.16995 0.62650 D50 0.29618 0.00813 0.02639 0.02061 0.04442 0.34059 D51 2.95120 -0.02651 -0.11006 -0.13526 -0.24710 2.70410 Item Value Threshold Converged? Maximum Force 0.116871 0.000450 NO RMS Force 0.022017 0.000300 NO Maximum Displacement 0.562718 0.001800 NO RMS Displacement 0.129618 0.001200 NO Predicted change in Energy=-1.167134D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.015494 -0.479991 -0.498799 2 6 0 -2.432415 0.802036 -0.970412 3 6 0 -1.048065 1.189795 -0.553192 4 6 0 -0.085997 0.097425 -0.474552 5 6 0 -0.780511 -1.314096 -0.956115 6 6 0 -2.146085 -1.571483 -0.401173 7 1 0 -4.092595 -0.523554 -0.354047 8 1 0 -3.127029 1.637283 -1.074622 9 1 0 -0.095342 -2.138673 -0.701754 10 1 0 -2.350731 -2.578831 -0.132406 11 8 0 -2.206485 0.288433 -2.501704 12 8 0 -0.829194 -1.781569 -3.457096 13 16 0 -0.911022 -0.828086 -2.475424 14 6 0 -0.678997 2.523382 -0.375809 15 1 0 -0.238997 3.036396 0.458584 16 1 0 -1.127758 3.261039 -1.065159 17 6 0 1.234058 0.153124 -0.119420 18 1 0 1.680368 -0.691577 0.421503 19 1 0 2.032414 0.757313 -0.519812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485258 0.000000 3 C 2.581070 1.496948 0.000000 4 C 2.985959 2.499605 1.457749 0.000000 5 C 2.428995 2.684586 2.550177 1.645189 0.000000 6 C 1.398842 2.457562 2.975469 2.652282 1.496329 7 H 1.087658 2.212079 3.499198 4.056226 3.457939 8 H 2.197013 1.091324 2.189572 3.461087 3.772377 9 H 3.364477 3.765880 3.465322 2.247631 1.101855 10 H 2.231879 3.484134 4.009557 3.522561 2.177991 11 O 2.292728 1.630855 2.439486 2.939778 2.643926 12 O 3.901990 3.927967 4.160477 3.602573 2.544761 13 S 2.908095 2.690165 2.790269 2.353874 1.600480 14 C 3.807176 2.528054 1.395037 2.499332 3.882434 15 H 4.581538 3.441725 2.255707 3.087345 4.606668 16 H 4.228430 2.785284 2.135068 3.382682 4.589590 17 C 4.313172 3.819463 2.543803 1.368125 2.628932 18 H 4.789868 4.591653 3.454553 2.132014 2.888128 19 H 5.197378 4.487732 3.110869 2.219271 3.520461 6 7 8 9 10 6 C 0.000000 7 H 2.211172 0.000000 8 H 3.422276 2.474018 0.000000 9 H 2.148859 4.325222 4.856748 0.000000 10 H 1.062481 2.703217 4.389309 2.367419 0.000000 11 O 2.806273 2.971392 2.168724 3.686135 3.722309 12 O 3.334217 4.675607 4.758652 2.873669 3.742228 13 S 2.525972 3.836064 3.598746 2.351357 3.260001 14 C 4.349817 4.575691 2.695621 4.709740 5.374618 15 H 5.060505 5.308844 3.556538 5.305503 6.028222 16 H 4.983086 4.859948 2.575608 5.509523 6.039022 17 C 3.805131 5.374586 4.704702 2.712702 4.507157 18 H 4.011579 5.827247 5.547346 2.551262 4.485343 19 H 4.785104 6.259700 5.263271 3.598220 5.521947 11 12 13 14 15 11 O 0.000000 12 O 2.663570 0.000000 13 S 1.710417 1.370951 0.000000 14 C 3.442041 5.296177 3.961635 0.000000 15 H 4.492840 6.236478 4.898391 1.073776 0.000000 16 H 3.473284 5.589132 4.330908 1.104867 1.778245 17 C 4.186994 4.374943 3.333901 3.056736 3.288956 18 H 4.961167 4.746526 3.889231 4.066727 4.193223 19 H 4.702766 4.823107 3.873206 3.239056 3.363151 16 17 18 19 16 H 0.000000 17 C 4.016433 0.000000 18 H 5.071382 1.097866 0.000000 19 H 4.068506 1.078300 1.763318 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.214987 -1.755221 -1.090308 2 6 0 0.651848 -1.515739 0.091740 3 6 0 1.519802 -0.297283 0.145347 4 6 0 0.935713 0.915728 -0.413647 5 6 0 -0.608890 0.634473 -0.905322 6 6 0 -0.809093 -0.632393 -1.676016 7 1 0 -0.417344 -2.786851 -1.369218 8 1 0 1.082587 -2.402249 0.560304 9 1 0 -0.946786 1.504101 -1.491543 10 1 0 -1.489711 -0.572819 -2.489696 11 8 0 -0.581324 -1.111862 1.079597 12 8 0 -2.430145 0.793487 0.864862 13 16 0 -1.136577 0.430646 0.591855 14 6 0 2.751690 -0.299153 0.800005 15 1 0 3.737693 -0.037886 0.464547 16 1 0 2.825690 -0.903581 1.721917 17 6 0 1.493036 2.161851 -0.504940 18 1 0 1.249020 2.797058 -1.366496 19 1 0 1.921122 2.785321 0.263668 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4916241 1.0637652 0.9053725 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 350.6126382703 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\jr3915\Desktop\TS lab\Alternative pathway\endo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995869 -0.085453 -0.013240 0.027690 Ang= -10.42 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) = 0.116579918652 A.U. after 17 cycles NFock= 16 Conv=0.80D-08 -V/T= 1.0034 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 0.032443558 -0.040763388 0.020176752 2 6 0.003160566 -0.024547674 -0.075174272 3 6 0.030639925 0.042099251 0.004867327 4 6 0.008214211 -0.020899302 0.022627831 5 6 0.011132330 -0.002732235 0.154768296 6 6 -0.024911735 0.055298195 -0.008445341 7 1 0.005256450 -0.001713685 0.003408382 8 1 -0.002870150 0.001919993 -0.002353544 9 1 0.005274273 -0.005209375 -0.000530326 10 1 -0.009136942 -0.004255081 0.004846633 11 8 -0.008663351 0.014746144 0.054927141 12 8 -0.011015567 -0.066789438 -0.058146036 13 16 0.022400566 0.111163770 -0.101623763 14 6 -0.039620552 -0.031018558 -0.009814442 15 1 0.021247924 -0.012573873 -0.008082463 16 1 -0.006270402 -0.003734017 0.010956942 17 6 -0.024575230 -0.027443536 -0.016389371 18 1 -0.001505951 -0.000961972 -0.010399461 19 1 -0.011199923 0.017414782 0.014379716 ------------------------------------------------------------------- Cartesian Forces: Max 0.154768296 RMS 0.037817380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.137392838 RMS 0.020774315 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.04D-01 DEPred=-1.17D-01 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 1.12D+00 DXNew= 2.4000D+00 3.3617D+00 Trust test= 8.88D-01 RLast= 1.12D+00 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00696 0.00885 0.01000 0.01277 0.01722 Eigenvalues --- 0.01761 0.02140 0.02180 0.02283 0.02678 Eigenvalues --- 0.04939 0.05463 0.06159 0.06585 0.07205 Eigenvalues --- 0.10040 0.10417 0.12163 0.14098 0.15119 Eigenvalues --- 0.15675 0.15949 0.15970 0.15995 0.16013 Eigenvalues --- 0.16034 0.18523 0.19961 0.22677 0.24698 Eigenvalues --- 0.24855 0.31445 0.32461 0.32553 0.32621 Eigenvalues --- 0.32819 0.33047 0.34392 0.34845 0.35008 Eigenvalues --- 0.35239 0.36622 0.37726 0.41324 0.41432 Eigenvalues --- 0.41838 0.45216 0.47723 0.70774 0.95908 Eigenvalues --- 1.92431 RFO step: Lambda=-6.97773977D-02 EMin= 6.96379425D-03 Quartic linear search produced a step of 0.00324. Iteration 1 RMS(Cart)= 0.06928289 RMS(Int)= 0.01289740 Iteration 2 RMS(Cart)= 0.01388885 RMS(Int)= 0.00077581 Iteration 3 RMS(Cart)= 0.00042086 RMS(Int)= 0.00065787 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00065787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80673 -0.00078 -0.00012 -0.01569 -0.01594 2.79079 R2 2.64343 -0.05789 0.00035 -0.03967 -0.03942 2.60401 R3 2.05537 -0.00468 -0.00004 -0.00676 -0.00680 2.04857 R4 2.82882 0.00157 -0.00025 -0.00034 -0.00109 2.82773 R5 2.06230 0.00352 -0.00006 0.00440 0.00433 2.06664 R6 3.08187 -0.03499 -0.00056 -0.06069 -0.06139 3.02048 R7 2.75475 -0.00364 0.00001 0.00090 0.00055 2.75530 R8 2.63624 -0.05264 0.00011 -0.04484 -0.04473 2.59151 R9 3.10896 -0.03891 -0.00055 -0.06959 -0.06988 3.03908 R10 2.58538 -0.03964 0.00017 -0.05282 -0.05266 2.53273 R11 2.82765 0.00102 -0.00088 0.01156 0.01069 2.83834 R12 2.08220 0.00706 -0.00005 0.01130 0.01126 2.09346 R13 3.02447 0.13739 0.00000 0.05882 0.05925 3.08372 R14 2.00780 0.00702 -0.00019 0.02092 0.02073 2.02853 R15 3.23222 -0.00114 -0.00019 0.02066 0.02087 3.25309 R16 2.59072 0.08743 -0.00169 0.14485 0.14316 2.73388 R17 2.02914 -0.00358 0.00006 -0.00232 -0.00226 2.02688 R18 2.08790 -0.00678 0.00008 -0.00660 -0.00652 2.08138 R19 2.07467 -0.00500 0.00009 -0.00508 -0.00498 2.06968 R20 2.03769 -0.00387 0.00005 -0.00477 -0.00472 2.03297 A1 2.03944 0.00658 -0.00002 -0.00612 -0.00716 2.03228 A2 2.05511 -0.00082 -0.00013 0.00271 0.00284 2.05795 A3 2.18334 -0.00592 0.00013 0.00073 0.00123 2.18457 A4 2.09225 -0.01913 -0.00032 -0.05016 -0.05115 2.04109 A5 2.02760 0.00264 0.00005 0.00229 0.00190 2.02949 A6 1.65158 0.01642 0.00029 0.05021 0.05092 1.70250 A7 2.00091 0.00888 0.00010 0.01672 0.01638 2.01729 A8 1.78765 0.00718 0.00017 0.00689 0.00773 1.79538 A9 1.81270 -0.01213 -0.00017 -0.00721 -0.00745 1.80525 A10 2.01668 -0.00089 0.00000 0.00155 0.00039 2.01707 A11 2.12671 -0.00145 -0.00010 -0.00869 -0.00818 2.11853 A12 2.13517 0.00254 0.00009 0.00724 0.00789 2.14306 A13 1.92680 0.00150 -0.00008 -0.00095 -0.00144 1.92536 A14 2.23989 -0.00058 0.00021 0.00959 0.01003 2.24992 A15 2.11557 -0.00084 -0.00014 -0.00872 -0.00867 2.10690 A16 2.00897 -0.00784 0.00009 -0.04211 -0.04298 1.96599 A17 1.88808 0.00209 0.00011 0.00610 0.00533 1.89341 A18 1.62257 0.00311 -0.00001 0.02213 0.02335 1.64592 A19 1.93174 0.00146 -0.00047 -0.01756 -0.01822 1.91352 A20 1.90697 -0.00031 0.00028 0.04596 0.04657 1.95354 A21 2.09105 0.00078 0.00012 -0.01437 -0.01437 2.07667 A22 1.99008 0.00972 -0.00013 0.01406 0.01314 2.00322 A23 2.26235 -0.01452 0.00018 -0.02944 -0.02898 2.23337 A24 2.01826 0.00499 -0.00006 0.01568 0.01611 2.03438 A25 1.87138 0.02655 -0.00010 0.04006 0.04012 1.91150 A26 1.84894 -0.04241 0.00002 -0.05864 -0.05903 1.78992 A27 2.05293 0.01102 -0.00038 -0.00295 -0.00511 2.04782 A28 2.08083 0.01200 -0.00023 -0.00319 -0.00540 2.07542 A29 2.29686 -0.00820 0.00005 -0.01599 -0.01735 2.27952 A30 2.03918 0.00377 0.00008 0.02342 0.02208 2.06127 A31 1.90952 0.00577 0.00002 0.01802 0.01660 1.92612 A32 2.08152 0.00132 0.00001 0.01219 0.01012 2.09164 A33 2.26633 -0.00490 0.00012 -0.00295 -0.00491 2.26143 A34 1.88922 0.00572 0.00005 0.02479 0.02272 1.91194 D1 -0.64733 -0.00905 -0.00045 -0.07317 -0.07278 -0.72012 D2 3.10684 0.00042 -0.00016 -0.02715 -0.02744 3.07940 D3 1.22340 0.00471 -0.00013 -0.04673 -0.04768 1.17572 D4 2.59898 -0.00698 -0.00023 -0.04683 -0.04597 2.55301 D5 0.06997 0.00249 0.00006 -0.00081 -0.00063 0.06934 D6 -1.81347 0.00678 0.00010 -0.02040 -0.02087 -1.83434 D7 -0.12645 0.00713 0.00021 0.02946 0.03018 -0.09627 D8 -3.08917 0.00484 0.00031 0.02504 0.02597 -3.06320 D9 2.90183 0.00531 -0.00004 0.00105 0.00124 2.90306 D10 -0.06089 0.00302 0.00006 -0.00337 -0.00297 -0.06386 D11 0.65654 0.00600 0.00033 0.05368 0.05369 0.71024 D12 -2.58602 0.00830 0.00028 0.05531 0.05533 -2.53068 D13 -3.08881 -0.00521 0.00002 0.00401 0.00409 -3.08471 D14 -0.04818 -0.00291 -0.00002 0.00563 0.00573 -0.04245 D15 -1.13798 -0.01158 -0.00004 0.00656 0.00690 -1.13108 D16 1.90264 -0.00928 -0.00009 0.00818 0.00854 1.91119 D17 -1.25588 -0.00104 0.00008 -0.00250 -0.00234 -1.25822 D18 0.87304 -0.01437 -0.00015 -0.03800 -0.03785 0.83519 D19 2.96068 -0.00642 -0.00004 -0.01958 -0.01957 2.94111 D20 0.05182 -0.00202 -0.00005 0.01192 0.01207 0.06389 D21 -3.13622 -0.00005 -0.00011 0.00970 0.00989 -3.12633 D22 -2.98827 -0.00407 0.00001 0.01130 0.01143 -2.97683 D23 0.10688 -0.00211 -0.00005 0.00909 0.00925 0.11613 D24 2.19050 0.01706 0.00099 0.26212 0.26323 2.45373 D25 -0.62466 0.01002 0.00049 0.14999 0.15038 -0.47428 D26 -1.05894 0.01930 0.00093 0.26344 0.26447 -0.79447 D27 2.40909 0.01225 0.00043 0.15131 0.15162 2.56071 D28 -0.78355 -0.00074 -0.00041 -0.04970 -0.04950 -0.83305 D29 -2.95399 0.00131 0.00007 -0.00117 -0.00066 -2.95464 D30 1.18686 -0.00143 -0.00008 0.00342 0.00337 1.19023 D31 2.40064 -0.00254 -0.00036 -0.04821 -0.04809 2.35256 D32 0.23021 -0.00049 0.00012 0.00032 0.00076 0.23096 D33 -1.91214 -0.00323 -0.00003 0.00490 0.00478 -1.90735 D34 2.55061 0.00782 0.00039 0.11671 0.11688 2.66750 D35 -0.95312 0.01726 0.00094 0.25151 0.25257 -0.70055 D36 -0.64189 0.01003 0.00033 0.11453 0.11474 -0.52715 D37 2.13756 0.01947 0.00088 0.24933 0.25043 2.38799 D38 0.82803 0.00505 0.00027 0.03929 0.03944 0.86747 D39 -2.46617 0.00478 0.00021 0.03815 0.03826 -2.42791 D40 2.97537 0.00311 0.00008 0.00155 0.00223 2.97761 D41 -0.31883 0.00284 0.00002 0.00040 0.00106 -0.31777 D42 -0.96896 0.00515 0.00010 0.00661 0.00716 -0.96180 D43 2.02003 0.00488 0.00004 0.00546 0.00598 2.02601 D44 -1.30738 -0.00093 -0.00018 -0.01069 -0.01088 -1.31826 D45 2.59764 0.01547 0.00070 0.05875 0.05869 2.65632 D46 0.75062 -0.00822 -0.00003 -0.03590 -0.03524 0.71538 D47 -1.62755 0.00819 0.00085 0.03355 0.03433 -1.59323 D48 3.00467 -0.00566 -0.00032 -0.02792 -0.02770 2.97697 D49 0.62650 0.01074 0.00055 0.04153 0.04187 0.66837 D50 0.34059 -0.00171 0.00014 0.01476 0.01479 0.35538 D51 2.70410 -0.01954 -0.00080 -0.05652 -0.05662 2.64748 Item Value Threshold Converged? Maximum Force 0.137393 0.000450 NO RMS Force 0.020774 0.000300 NO Maximum Displacement 0.375145 0.001800 NO RMS Displacement 0.077686 0.001200 NO Predicted change in Energy=-5.009092D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.986365 -0.455160 -0.461463 2 6 0 -2.432349 0.797837 -1.012881 3 6 0 -1.055134 1.182255 -0.571713 4 6 0 -0.096135 0.088028 -0.477522 5 6 0 -0.765500 -1.285725 -0.978619 6 6 0 -2.119929 -1.523122 -0.374359 7 1 0 -4.053875 -0.500677 -0.278344 8 1 0 -3.136579 1.625254 -1.137152 9 1 0 -0.088753 -2.122503 -0.715824 10 1 0 -2.339499 -2.528321 -0.068318 11 8 0 -2.196626 0.283184 -2.507654 12 8 0 -0.833982 -1.843542 -3.549194 13 16 0 -0.867916 -0.810946 -2.536493 14 6 0 -0.703658 2.495426 -0.390897 15 1 0 -0.095293 2.958014 0.361650 16 1 0 -1.238258 3.260788 -0.975314 17 6 0 1.189140 0.125279 -0.099392 18 1 0 1.652927 -0.762631 0.343376 19 1 0 1.947904 0.854925 -0.321293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476821 0.000000 3 C 2.534352 1.496371 0.000000 4 C 2.940875 2.499667 1.458042 0.000000 5 C 2.426835 2.668481 2.518012 1.608211 0.000000 6 C 1.377984 2.427379 2.914069 2.588859 1.501987 7 H 1.084058 2.203414 3.451199 4.006240 3.452549 8 H 2.192542 1.093618 2.201904 3.470227 3.757784 9 H 3.352743 3.756205 3.446170 2.223351 1.107811 10 H 2.207033 3.458923 3.958708 3.470650 2.202309 11 O 2.314247 1.598368 2.420579 2.927727 2.616781 12 O 4.011787 3.995565 4.250853 3.702775 2.631293 13 S 2.986664 2.712384 2.805043 2.375534 1.631832 14 C 3.731178 2.501408 1.371367 2.484382 3.827054 15 H 4.548140 3.466631 2.223912 2.990156 4.500535 16 H 4.138622 2.737406 2.125259 3.408614 4.571027 17 C 4.231175 3.794993 2.525282 1.340261 2.566045 18 H 4.718616 4.578644 3.457393 2.111092 2.805368 19 H 5.107150 4.434881 3.031187 2.188751 3.518099 6 7 8 9 10 6 C 0.000000 7 H 2.189694 0.000000 8 H 3.395246 2.469528 0.000000 9 H 2.145118 4.306263 4.848963 0.000000 10 H 1.073451 2.663557 4.362330 2.376933 0.000000 11 O 2.796349 3.005601 2.136103 3.666213 3.724961 12 O 3.440334 4.782202 4.811698 2.942986 3.853829 13 S 2.597990 3.917377 3.611102 2.375313 3.347659 14 C 4.260847 4.495915 2.689460 4.670006 5.293209 15 H 4.972066 5.295519 3.643086 5.193520 5.943165 16 H 4.901457 4.749957 2.510933 5.510764 5.962311 17 C 3.707124 5.283280 4.694540 2.658105 4.415184 18 H 3.915091 5.746543 5.552776 2.450430 4.384817 19 H 4.712238 6.153118 5.206822 3.628871 5.467373 11 12 13 14 15 11 O 0.000000 12 O 2.732136 0.000000 13 S 1.721460 1.446709 0.000000 14 C 3.406409 5.368283 3.944954 0.000000 15 H 4.450081 6.236610 4.816767 1.072578 0.000000 16 H 3.483197 5.730836 4.376466 1.101417 1.784801 17 C 4.157892 4.457623 3.323771 3.047171 3.144314 18 H 4.903179 4.743963 3.827614 4.087491 4.110937 19 H 4.720613 5.043803 3.951086 3.118794 3.010656 16 17 18 19 16 H 0.000000 17 C 4.060901 0.000000 18 H 5.126968 1.095229 0.000000 19 H 4.045683 1.075800 1.773494 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034932 -1.747453 -1.121584 2 6 0 0.695747 -1.491267 0.135984 3 6 0 1.517137 -0.242158 0.200576 4 6 0 0.910742 0.941377 -0.397266 5 6 0 -0.577129 0.608456 -0.908879 6 6 0 -0.642649 -0.659981 -1.710588 7 1 0 -0.156616 -2.777451 -1.436989 8 1 0 1.125777 -2.365444 0.632863 9 1 0 -0.934874 1.456994 -1.524710 10 1 0 -1.270270 -0.645596 -2.581324 11 8 0 -0.569452 -1.132700 1.044543 12 8 0 -2.589134 0.688855 0.784956 13 16 0 -1.182169 0.411590 0.593801 14 6 0 2.703668 -0.202377 0.887023 15 1 0 3.632439 0.278129 0.648440 16 1 0 2.836450 -0.893784 1.734044 17 6 0 1.409323 2.181037 -0.501956 18 1 0 1.082540 2.832666 -1.319342 19 1 0 1.976491 2.754005 0.210346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4962219 1.0496489 0.9030528 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 350.5191436939 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\jr3915\Desktop\TS lab\Alternative pathway\endo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999587 0.000859 0.019278 -0.021280 Ang= 3.29 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) = 0.598013320859E-01 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 1.0017 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 0.019146872 -0.035050967 0.015329120 2 6 0.006119015 -0.019902249 -0.069515505 3 6 0.023988375 0.040405391 0.002869311 4 6 -0.009176223 -0.023072534 0.014046162 5 6 0.007166030 -0.007082309 0.130331742 6 6 -0.017583154 0.033477914 -0.011401119 7 1 0.002349140 -0.001345148 0.004734932 8 1 -0.001905435 0.002219169 -0.002290140 9 1 0.003600709 -0.004458681 -0.002708537 10 1 -0.004893531 -0.000489894 0.003764292 11 8 -0.008069972 0.012877649 0.044312609 12 8 -0.015587934 -0.011369181 0.001559257 13 16 0.019762755 0.050363702 -0.123761292 14 6 -0.030211560 -0.017980035 -0.005140361 15 1 0.015750127 -0.009325945 -0.008626399 16 1 -0.003639368 -0.002749520 0.010257278 17 6 0.000933813 -0.018619190 -0.007243293 18 1 0.001223371 0.000003485 -0.009276900 19 1 -0.008973028 0.012098340 0.012758841 ------------------------------------------------------------------- Cartesian Forces: Max 0.130331742 RMS 0.030315423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.108522314 RMS 0.014348331 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -5.68D-02 DEPred=-5.01D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.62D-01 DXNew= 4.0363D+00 1.9868D+00 Trust test= 1.13D+00 RLast= 6.62D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00751 0.00850 0.00947 0.01158 0.01716 Eigenvalues --- 0.01763 0.02138 0.02176 0.02286 0.02690 Eigenvalues --- 0.04686 0.05260 0.05788 0.06525 0.07484 Eigenvalues --- 0.09845 0.10142 0.11769 0.13826 0.15087 Eigenvalues --- 0.15553 0.15732 0.15935 0.15993 0.16002 Eigenvalues --- 0.16039 0.18347 0.19434 0.22208 0.24667 Eigenvalues --- 0.24856 0.30412 0.32432 0.32474 0.32673 Eigenvalues --- 0.32759 0.33049 0.34627 0.34797 0.34997 Eigenvalues --- 0.35223 0.36510 0.38200 0.39863 0.41269 Eigenvalues --- 0.44020 0.46002 0.56022 0.59953 0.89194 Eigenvalues --- 1.45676 RFO step: Lambda=-5.84935267D-02 EMin= 7.51043791D-03 Quartic linear search produced a step of 1.67251. Iteration 1 RMS(Cart)= 0.11672675 RMS(Int)= 0.08195099 Iteration 2 RMS(Cart)= 0.05815193 RMS(Int)= 0.03773860 Iteration 3 RMS(Cart)= 0.04305633 RMS(Int)= 0.00618798 Iteration 4 RMS(Cart)= 0.00378007 RMS(Int)= 0.00498227 Iteration 5 RMS(Cart)= 0.00001834 RMS(Int)= 0.00498225 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00498225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79079 0.00943 -0.02667 0.04453 0.01800 2.80879 R2 2.60401 -0.03987 -0.06592 -0.01320 -0.07824 2.52577 R3 2.04857 -0.00146 -0.01138 0.00480 -0.00657 2.04200 R4 2.82773 0.00753 -0.00182 0.03449 0.02934 2.85707 R5 2.06664 0.00317 0.00725 0.00789 0.01514 2.08177 R6 3.02048 -0.03184 -0.10268 -0.08866 -0.19436 2.82611 R7 2.75530 0.00602 0.00093 0.04459 0.04357 2.79887 R8 2.59151 -0.03388 -0.07481 -0.01199 -0.08681 2.50470 R9 3.03908 -0.02527 -0.11687 -0.03834 -0.15293 2.88615 R10 2.53273 -0.00778 -0.08807 0.05984 -0.02822 2.50450 R11 2.83834 -0.00191 0.01788 -0.03605 -0.01756 2.82078 R12 2.09346 0.00492 0.01883 0.01012 0.02894 2.12240 R13 3.08372 0.10852 0.09909 0.05208 0.15470 3.23842 R14 2.02853 0.00253 0.03467 -0.01190 0.02277 2.05130 R15 3.25309 -0.00167 0.03490 0.00712 0.04237 3.29546 R16 2.73388 0.00666 0.23944 -0.20106 0.03838 2.77227 R17 2.02688 -0.00114 -0.00378 0.00422 0.00043 2.02731 R18 2.08138 -0.00559 -0.01090 -0.00964 -0.02054 2.06083 R19 2.06968 -0.00324 -0.00833 -0.00346 -0.01179 2.05789 R20 2.03297 -0.00075 -0.00790 0.00491 -0.00299 2.02998 A1 2.03228 0.00364 -0.01197 -0.01609 -0.03541 1.99687 A2 2.05795 0.00044 0.00475 0.01513 0.02204 2.07999 A3 2.18457 -0.00427 0.00206 0.00019 0.00544 2.19001 A4 2.04109 -0.01384 -0.08555 -0.03831 -0.13074 1.91035 A5 2.02949 0.00239 0.00317 0.00555 0.00535 2.03484 A6 1.70250 0.01038 0.08516 0.02018 0.11044 1.81294 A7 2.01729 0.00488 0.02739 -0.00538 0.01816 2.03545 A8 1.79538 0.00937 0.01293 0.05550 0.07294 1.86832 A9 1.80525 -0.00996 -0.01245 -0.01701 -0.03123 1.77402 A10 2.01707 -0.00397 0.00065 -0.02278 -0.03093 1.98613 A11 2.11853 0.00057 -0.01368 0.00719 -0.00209 2.11645 A12 2.14306 0.00354 0.01320 0.01652 0.03411 2.17717 A13 1.92536 0.00102 -0.00241 -0.00451 -0.00962 1.91573 A14 2.24992 -0.00320 0.01678 -0.00996 0.00837 2.25829 A15 2.10690 0.00222 -0.01450 0.01414 0.00083 2.10773 A16 1.96599 -0.00224 -0.07188 -0.00494 -0.08648 1.87951 A17 1.89341 0.00137 0.00891 0.01299 0.01745 1.91086 A18 1.64592 0.00231 0.03905 0.04183 0.08959 1.73551 A19 1.91352 0.00078 -0.03047 -0.01672 -0.04559 1.86793 A20 1.95354 -0.00506 0.07789 -0.00691 0.07402 2.02755 A21 2.07667 0.00295 -0.02404 -0.01732 -0.04494 2.03174 A22 2.00322 0.00750 0.02198 0.00997 0.02566 2.02888 A23 2.23337 -0.01020 -0.04847 -0.01367 -0.05944 2.17394 A24 2.03438 0.00293 0.02695 0.00709 0.03741 2.07179 A25 1.91150 0.01955 0.06710 0.00579 0.07435 1.98585 A26 1.78992 -0.02806 -0.09872 -0.01433 -0.11611 1.67381 A27 2.04782 0.00113 -0.00855 -0.05396 -0.07888 1.96894 A28 2.07542 0.00706 -0.00903 -0.03227 -0.06458 2.01085 A29 2.27952 -0.00957 -0.02901 -0.04893 -0.08572 2.19380 A30 2.06127 0.00556 0.03694 0.04141 0.07057 2.13184 A31 1.92612 0.00464 0.02776 0.01144 0.03142 1.95754 A32 2.09164 0.00424 0.01692 0.03653 0.04231 2.13395 A33 2.26143 -0.00722 -0.00820 -0.04197 -0.06132 2.20011 A34 1.91194 0.00391 0.03800 0.00998 0.03684 1.94878 D1 -0.72012 -0.00810 -0.12173 -0.07577 -0.18954 -0.90966 D2 3.07940 -0.00035 -0.04590 -0.01785 -0.06367 3.01573 D3 1.17572 0.00454 -0.07975 -0.01135 -0.09487 1.08084 D4 2.55301 -0.00626 -0.07689 -0.06975 -0.13855 2.41446 D5 0.06934 0.00149 -0.00106 -0.01183 -0.01267 0.05667 D6 -1.83434 0.00637 -0.03491 -0.00534 -0.04388 -1.87822 D7 -0.09627 0.00722 0.05048 0.04274 0.09494 -0.00133 D8 -3.06320 0.00506 0.04344 0.01766 0.06297 -3.00023 D9 2.90306 0.00569 0.00207 0.03736 0.04131 2.94438 D10 -0.06386 0.00353 -0.00497 0.01228 0.00934 -0.05452 D11 0.71024 0.00429 0.08980 0.04376 0.12840 0.83864 D12 -2.53068 0.00589 0.09255 0.05471 0.14285 -2.38783 D13 -3.08471 -0.00428 0.00684 -0.00955 -0.00234 -3.08705 D14 -0.04245 -0.00268 0.00959 0.00141 0.01210 -0.03034 D15 -1.13108 -0.00830 0.01154 0.00156 0.01528 -1.11580 D16 1.91119 -0.00671 0.01429 0.01251 0.02973 1.94091 D17 -1.25822 -0.00165 -0.00392 -0.00279 -0.00680 -1.26502 D18 0.83519 -0.01019 -0.06330 -0.02093 -0.07984 0.75535 D19 2.94111 -0.00497 -0.03273 -0.01088 -0.04246 2.89865 D20 0.06389 -0.00301 0.02018 0.00292 0.02355 0.08744 D21 -3.12633 -0.00185 0.01654 -0.00450 0.01416 -3.11217 D22 -2.97683 -0.00443 0.01912 -0.00758 0.01099 -2.96585 D23 0.11613 -0.00328 0.01547 -0.01499 0.00160 0.11773 D24 2.45373 0.01361 0.44026 0.13953 0.57951 3.03323 D25 -0.47428 0.00865 0.25151 0.11120 0.36246 -0.11182 D26 -0.79447 0.01487 0.44232 0.14899 0.59157 -0.20290 D27 2.56071 0.00991 0.25358 0.12066 0.37452 2.93523 D28 -0.83305 -0.00051 -0.08279 -0.04774 -0.12578 -0.95883 D29 -2.95464 -0.00100 -0.00110 -0.03245 -0.02925 -2.98390 D30 1.19023 -0.00567 0.00564 -0.03596 -0.02873 1.16150 D31 2.35256 -0.00139 -0.08042 -0.04031 -0.11762 2.23494 D32 0.23096 -0.00188 0.00126 -0.02501 -0.02109 0.20987 D33 -1.90735 -0.00655 0.00800 -0.02853 -0.02056 -1.92791 D34 2.66750 0.00759 0.19549 0.12342 0.31818 2.98568 D35 -0.70055 0.01394 0.42243 0.15370 0.57515 -0.12540 D36 -0.52715 0.00880 0.19191 0.11479 0.30768 -0.21947 D37 2.38799 0.01515 0.41885 0.14508 0.56465 2.95264 D38 0.86747 0.00356 0.06596 0.02884 0.09265 0.96012 D39 -2.42791 0.00400 0.06399 0.04867 0.11251 -2.31540 D40 2.97761 0.00437 0.00374 0.03037 0.03558 3.01319 D41 -0.31777 0.00481 0.00177 0.05020 0.05544 -0.26233 D42 -0.96180 0.00469 0.01197 -0.01524 -0.00483 -0.96663 D43 2.02601 0.00513 0.01000 0.00459 0.01502 2.04103 D44 -1.31826 -0.00116 -0.01820 -0.00368 -0.02021 -1.33847 D45 2.65632 0.01362 0.09815 0.09484 0.18465 2.84097 D46 0.71538 -0.00398 -0.05894 0.00923 -0.04423 0.67115 D47 -1.59323 0.01081 0.05741 0.10776 0.16062 -1.43260 D48 2.97697 -0.00523 -0.04633 -0.04019 -0.08113 2.89584 D49 0.66837 0.00955 0.07002 0.05833 0.12372 0.79209 D50 0.35538 -0.00036 0.02473 0.00604 0.02779 0.38317 D51 2.64748 -0.01941 -0.09470 -0.10726 -0.19345 2.45404 Item Value Threshold Converged? Maximum Force 0.108522 0.000450 NO RMS Force 0.014348 0.000300 NO Maximum Displacement 1.053858 0.001800 NO RMS Displacement 0.180950 0.001200 NO Predicted change in Energy=-7.426320D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.903459 -0.410321 -0.405015 2 6 0 -2.415091 0.776492 -1.154816 3 6 0 -1.061180 1.186897 -0.621593 4 6 0 -0.107733 0.062091 -0.482286 5 6 0 -0.729917 -1.214830 -1.043497 6 6 0 -2.035540 -1.425345 -0.351281 7 1 0 -3.942558 -0.457480 -0.112265 8 1 0 -3.143464 1.584782 -1.327220 9 1 0 -0.077398 -2.092769 -0.788830 10 1 0 -2.264468 -2.411097 0.041403 11 8 0 -2.201953 0.261196 -2.542479 12 8 0 -0.998654 -1.940168 -3.581207 13 16 0 -0.813587 -0.782297 -2.699597 14 6 0 -0.762827 2.460727 -0.409200 15 1 0 0.134538 2.824911 0.052342 16 1 0 -1.432501 3.270134 -0.701925 17 6 0 1.135411 0.065277 -0.022860 18 1 0 1.689051 -0.853970 0.162533 19 1 0 1.711449 0.934137 0.236384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486348 0.000000 3 C 2.447856 1.511898 0.000000 4 C 2.836411 2.507303 1.481100 0.000000 5 C 2.403991 2.611046 2.460899 1.527284 0.000000 6 C 1.336579 2.374408 2.801117 2.438457 1.492692 7 H 1.080580 2.223230 3.356445 3.887512 3.429552 8 H 2.210995 1.101628 2.234307 3.499738 3.707227 9 H 3.311278 3.719061 3.428119 2.176766 1.123127 10 H 2.147255 3.407983 3.851366 3.323013 2.227758 11 O 2.347722 1.495515 2.418282 2.944452 2.567584 12 O 4.007107 3.908184 4.306014 3.795536 2.652981 13 S 3.125866 2.716797 2.873522 2.475417 1.713695 14 C 3.581234 2.474383 1.325432 2.487558 3.730031 15 H 4.461539 3.486240 2.137060 2.824482 4.274067 16 H 3.974622 2.718243 2.117595 3.477756 4.552493 17 C 4.084691 3.793839 2.538016 1.325326 2.481899 18 H 4.648664 4.608448 3.513369 2.117401 2.726927 19 H 4.849364 4.357594 2.913329 2.141582 3.495200 6 7 8 9 10 6 C 0.000000 7 H 2.151885 0.000000 8 H 3.352733 2.507090 0.000000 9 H 2.114527 4.251043 4.818195 0.000000 10 H 1.085502 2.579966 4.314257 2.360909 0.000000 11 O 2.770102 3.074434 2.028590 3.623558 3.717729 12 O 3.431122 4.785237 4.701695 2.944380 3.866181 13 S 2.724200 4.073113 3.593718 2.431119 3.503016 14 C 4.089586 4.326059 2.697679 4.620417 5.117874 15 H 4.789241 5.236783 3.766485 4.993602 5.759439 16 H 4.747013 4.532459 2.481693 5.532141 5.789740 17 C 3.519197 5.105589 4.724301 2.591288 4.206630 18 H 3.803032 5.652232 5.614274 2.357976 4.250838 19 H 4.466815 5.833177 5.141827 3.662403 5.199666 11 12 13 14 15 11 O 0.000000 12 O 2.715306 0.000000 13 S 1.743882 1.467021 0.000000 14 C 3.385247 5.430020 3.970604 0.000000 15 H 4.331850 6.098589 4.635090 1.072808 0.000000 16 H 3.610180 5.968729 4.560257 1.090546 1.795203 17 C 4.186271 4.608456 3.417878 3.080706 2.936492 18 H 4.868325 4.734888 3.802646 4.162427 3.995349 19 H 4.846612 5.493659 4.235793 2.978137 2.468916 16 17 18 19 16 H 0.000000 17 C 4.162500 0.000000 18 H 5.244006 1.088991 0.000000 19 H 4.027621 1.074219 1.789772 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.160707 -1.557997 -1.310001 2 6 0 0.615486 -1.482528 0.103049 3 6 0 1.498391 -0.268582 0.283740 4 6 0 0.930828 0.973766 -0.289060 5 6 0 -0.479226 0.704802 -0.810599 6 6 0 -0.397760 -0.434722 -1.771317 7 1 0 0.142859 -2.517283 -1.807097 8 1 0 0.968190 -2.421632 0.558316 9 1 0 -0.841360 1.597036 -1.388693 10 1 0 -0.897513 -0.344544 -2.730708 11 8 0 -0.642103 -1.228274 0.871416 12 8 0 -2.732587 0.478372 0.571211 13 16 0 -1.272152 0.385880 0.674766 14 6 0 2.620468 -0.332551 0.986321 15 1 0 3.344484 0.453247 1.082444 16 1 0 2.904442 -1.224253 1.546247 17 6 0 1.448505 2.193041 -0.332252 18 1 0 0.993557 2.997742 -0.907908 19 1 0 2.352890 2.513442 0.150841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5329924 1.0289021 0.9011017 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 351.6183865591 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\jr3915\Desktop\TS lab\Alternative pathway\endo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998208 -0.048812 0.034341 -0.004267 Ang= -6.86 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) = -0.907738334934E-02 A.U. after 16 cycles NFock= 15 Conv=0.74D-08 -V/T= 0.9997 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 -0.014036652 -0.005438410 0.000857725 2 6 0.002572496 -0.009345813 -0.033168197 3 6 0.010095679 0.002428519 -0.004463456 4 6 -0.009843039 -0.000280420 -0.001445535 5 6 0.016104869 -0.021692461 0.074202864 6 6 -0.008982175 -0.013443154 -0.007910707 7 1 0.000322919 0.001619398 0.005822983 8 1 -0.000355174 0.002143701 0.001304642 9 1 0.001407424 -0.000998229 -0.007524619 10 1 0.002200050 0.000927744 0.002618204 11 8 0.002123490 0.007816450 0.013392705 12 8 -0.007298258 0.007079893 0.010063436 13 16 -0.005898409 0.011712251 -0.064811502 14 6 -0.003404991 0.015388837 0.001023496 15 1 0.005268371 -0.000348313 -0.000834044 16 1 0.000188921 -0.001223429 0.004531543 17 6 0.010267381 -0.002567973 0.007197652 18 1 0.001200412 0.002570626 -0.004481757 19 1 -0.001933315 0.003650781 0.003624568 ------------------------------------------------------------------- Cartesian Forces: Max 0.074202864 RMS 0.015485023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053519402 RMS 0.007281465 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -6.89D-02 DEPred=-7.43D-02 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 1.53D+00 DXNew= 4.0363D+00 4.5937D+00 Trust test= 9.27D-01 RLast= 1.53D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00706 0.00786 0.00915 0.01448 0.01703 Eigenvalues --- 0.01760 0.02145 0.02167 0.02309 0.02829 Eigenvalues --- 0.04704 0.05703 0.06142 0.07174 0.08627 Eigenvalues --- 0.09337 0.09565 0.10991 0.13127 0.14632 Eigenvalues --- 0.15502 0.15547 0.15931 0.15982 0.16000 Eigenvalues --- 0.16017 0.17071 0.19004 0.21321 0.24801 Eigenvalues --- 0.24925 0.29858 0.32297 0.32506 0.32700 Eigenvalues --- 0.32713 0.33029 0.34512 0.34761 0.34990 Eigenvalues --- 0.35151 0.36071 0.37982 0.38838 0.41091 Eigenvalues --- 0.42722 0.45612 0.56421 0.59107 0.91662 Eigenvalues --- 1.34246 RFO step: Lambda=-1.30611386D-02 EMin= 7.05712271D-03 Quartic linear search produced a step of 0.24882. Iteration 1 RMS(Cart)= 0.07515803 RMS(Int)= 0.00535598 Iteration 2 RMS(Cart)= 0.00588868 RMS(Int)= 0.00120081 Iteration 3 RMS(Cart)= 0.00004204 RMS(Int)= 0.00120027 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00120027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80879 0.01553 0.00448 0.03296 0.03738 2.84617 R2 2.52577 0.00843 -0.01947 0.00869 -0.01048 2.51529 R3 2.04200 0.00120 -0.00164 0.00145 -0.00019 2.04181 R4 2.85707 0.01399 0.00730 0.02595 0.03303 2.89011 R5 2.08177 0.00160 0.00377 0.00450 0.00827 2.09004 R6 2.82611 -0.01217 -0.04836 -0.03161 -0.08070 2.74541 R7 2.79887 0.00554 0.01084 -0.00078 0.00997 2.80884 R8 2.50470 0.01450 -0.02160 0.02875 0.00715 2.51186 R9 2.88615 0.00895 -0.03805 0.02997 -0.00787 2.87828 R10 2.50450 0.01115 -0.00702 0.00935 0.00232 2.50683 R11 2.82078 0.00787 -0.00437 0.02234 0.01828 2.83906 R12 2.12240 -0.00011 0.00720 -0.00165 0.00555 2.12795 R13 3.23842 0.05352 0.03849 0.02874 0.06790 3.30631 R14 2.05130 -0.00036 0.00567 -0.00385 0.00181 2.05312 R15 3.29546 -0.00467 0.01054 0.00143 0.01156 3.30702 R16 2.77227 -0.01071 0.00955 -0.01333 -0.00378 2.76849 R17 2.02731 0.00393 0.00011 0.01017 0.01028 2.03759 R18 2.06083 -0.00224 -0.00511 -0.00857 -0.01369 2.04715 R19 2.05789 -0.00232 -0.00293 -0.00924 -0.01217 2.04572 R20 2.02998 0.00279 -0.00074 0.00653 0.00578 2.03576 A1 1.99687 -0.00053 -0.00881 -0.00067 -0.01113 1.98574 A2 2.07999 0.00042 0.00548 0.00868 0.01403 2.09402 A3 2.19001 0.00046 0.00135 0.00406 0.00542 2.19543 A4 1.91035 -0.00003 -0.03253 0.01343 -0.02125 1.88910 A5 2.03484 -0.00090 0.00133 -0.00632 -0.00648 2.02836 A6 1.81294 0.00246 0.02748 0.00268 0.03120 1.84414 A7 2.03545 -0.00175 0.00452 -0.02722 -0.02409 2.01136 A8 1.86832 0.00436 0.01815 0.01406 0.03341 1.90173 A9 1.77402 -0.00312 -0.00777 0.00909 0.00107 1.77509 A10 1.98613 -0.00120 -0.00770 -0.00637 -0.01566 1.97047 A11 2.11645 0.00239 -0.00052 0.01657 0.01629 2.13274 A12 2.17717 -0.00113 0.00849 -0.00656 0.00217 2.17934 A13 1.91573 0.00126 -0.00239 0.01114 0.00806 1.92379 A14 2.25829 -0.00983 0.00208 -0.04311 -0.04076 2.21753 A15 2.10773 0.00859 0.00021 0.03302 0.03350 2.14123 A16 1.87951 0.00519 -0.02152 0.01915 -0.00465 1.87486 A17 1.91086 0.00368 0.00434 0.03638 0.04042 1.95128 A18 1.73551 -0.00304 0.02229 0.00058 0.02459 1.76011 A19 1.86793 0.00187 -0.01134 0.03072 0.01849 1.88641 A20 2.02755 -0.01026 0.01842 -0.05532 -0.03610 1.99146 A21 2.03174 0.00345 -0.01118 -0.02416 -0.03700 1.99473 A22 2.02888 -0.00121 0.00639 0.00089 0.00566 2.03455 A23 2.17394 0.00125 -0.01479 0.01207 -0.00318 2.17075 A24 2.07179 0.00034 0.00931 -0.00469 0.00421 2.07600 A25 1.98585 0.00770 0.01850 -0.01724 0.00131 1.98716 A26 1.67381 -0.00348 -0.02889 0.03305 0.00294 1.67675 A27 1.96894 -0.00273 -0.01963 -0.01684 -0.04065 1.92829 A28 2.01085 -0.00044 -0.01607 -0.01974 -0.04132 1.96953 A29 2.19380 -0.00326 -0.02133 -0.01020 -0.03345 2.16035 A30 2.13184 0.00259 0.01756 0.00861 0.02424 2.15608 A31 1.95754 0.00067 0.00782 0.00189 0.00778 1.96532 A32 2.13395 0.00317 0.01053 0.01451 0.02294 2.15689 A33 2.20011 -0.00433 -0.01526 -0.01807 -0.03543 2.16468 A34 1.94878 0.00118 0.00917 0.00576 0.01282 1.96160 D1 -0.90966 -0.00153 -0.04716 -0.00544 -0.05072 -0.96038 D2 3.01573 0.00205 -0.01584 0.02750 0.01181 3.02754 D3 1.08084 0.00467 -0.02361 0.01772 -0.00625 1.07459 D4 2.41446 -0.00351 -0.03447 -0.07258 -0.10544 2.30902 D5 0.05667 0.00006 -0.00315 -0.03964 -0.04291 0.01375 D6 -1.87822 0.00268 -0.01092 -0.04942 -0.06098 -1.93919 D7 -0.00133 0.00402 0.02362 0.02381 0.04770 0.04637 D8 -3.00023 0.00084 0.01567 -0.04404 -0.02811 -3.02834 D9 2.94438 0.00613 0.01028 0.09637 0.10705 3.05143 D10 -0.05452 0.00296 0.00232 0.02852 0.03124 -0.02328 D11 0.83864 0.00113 0.03195 -0.00827 0.02216 0.86081 D12 -2.38783 0.00179 0.03554 0.03617 0.07033 -2.31751 D13 -3.08705 -0.00202 -0.00058 -0.03078 -0.03089 -3.11794 D14 -0.03034 -0.00136 0.00301 0.01366 0.01727 -0.01307 D15 -1.11580 -0.00391 0.00380 -0.02483 -0.02076 -1.13656 D16 1.94091 -0.00326 0.00740 0.01961 0.02740 1.96831 D17 -1.26502 -0.00331 -0.00169 0.01593 0.01386 -1.25116 D18 0.75535 -0.00037 -0.01987 0.03825 0.01988 0.77523 D19 2.89865 -0.00199 -0.01056 0.01808 0.00795 2.90660 D20 0.08744 -0.00363 0.00586 -0.00358 0.00225 0.08968 D21 -3.11217 -0.00290 0.00352 0.01928 0.02269 -3.08949 D22 -2.96585 -0.00451 0.00273 -0.05112 -0.04819 -3.01404 D23 0.11773 -0.00378 0.00040 -0.02826 -0.02775 0.08998 D24 3.03323 0.00214 0.14419 -0.04452 0.09941 3.13264 D25 -0.11182 0.00313 0.09019 0.07485 0.16468 0.05286 D26 -0.20290 0.00290 0.14719 0.00517 0.15272 -0.05018 D27 2.93523 0.00389 0.09319 0.12455 0.21800 -3.12996 D28 -0.95883 0.00236 -0.03130 0.01947 -0.01076 -0.96959 D29 -2.98390 -0.00465 -0.00728 -0.04664 -0.05247 -3.03637 D30 1.16150 -0.00855 -0.00715 -0.03473 -0.04141 1.12009 D31 2.23494 0.00239 -0.02926 0.00179 -0.02731 2.20764 D32 0.20987 -0.00462 -0.00525 -0.06432 -0.06902 0.14086 D33 -1.92791 -0.00852 -0.00512 -0.05241 -0.05796 -1.98587 D34 2.98568 0.00380 0.07917 0.11438 0.19344 -3.10407 D35 -0.12540 0.00294 0.14311 0.01613 0.15913 0.03373 D36 -0.21947 0.00430 0.07655 0.13843 0.21509 -0.00438 D37 2.95264 0.00345 0.14049 0.04017 0.18078 3.13343 D38 0.96012 -0.00429 0.02305 -0.03902 -0.01682 0.94330 D39 -2.31540 -0.00122 0.02799 0.02608 0.05403 -2.26137 D40 3.01319 0.00364 0.00885 0.02928 0.03832 3.05151 D41 -0.26233 0.00671 0.01379 0.09438 0.10917 -0.15316 D42 -0.96663 0.00147 -0.00120 -0.02311 -0.02533 -0.99196 D43 2.04103 0.00454 0.00374 0.04199 0.04552 2.08655 D44 -1.33847 0.00439 -0.00503 0.03717 0.03299 -1.30548 D45 2.84097 0.00782 0.04594 0.04784 0.09186 2.93283 D46 0.67115 0.00442 -0.01101 0.03738 0.02727 0.69842 D47 -1.43260 0.00785 0.03997 0.04804 0.08614 -1.34646 D48 2.89584 0.00039 -0.02019 0.00382 -0.01405 2.88178 D49 0.79209 0.00382 0.03078 0.01448 0.04482 0.83691 D50 0.38317 -0.00196 0.00691 -0.03586 -0.02964 0.35353 D51 2.45404 -0.00737 -0.04813 -0.04332 -0.08892 2.36512 Item Value Threshold Converged? Maximum Force 0.053519 0.000450 NO RMS Force 0.007281 0.000300 NO Maximum Displacement 0.348611 0.001800 NO RMS Displacement 0.076662 0.001200 NO Predicted change in Energy=-1.161435D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.892059 -0.410295 -0.428888 2 6 0 -2.392833 0.761292 -1.232990 3 6 0 -1.038348 1.188702 -0.665810 4 6 0 -0.098621 0.050204 -0.492483 5 6 0 -0.710106 -1.227285 -1.052846 6 6 0 -2.035140 -1.427294 -0.373592 7 1 0 -3.908571 -0.419916 -0.062762 8 1 0 -3.114669 1.582495 -1.399795 9 1 0 -0.068074 -2.127215 -0.838507 10 1 0 -2.257209 -2.393031 0.071874 11 8 0 -2.201975 0.257994 -2.582405 12 8 0 -1.137657 -2.009573 -3.544146 13 16 0 -0.831594 -0.817481 -2.749456 14 6 0 -0.747851 2.459843 -0.407687 15 1 0 0.194933 2.788614 -0.000646 16 1 0 -1.453646 3.272201 -0.532089 17 6 0 1.121899 0.092868 0.025457 18 1 0 1.773517 -0.768842 0.094498 19 1 0 1.578123 0.985083 0.420861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506128 0.000000 3 C 2.459505 1.529379 0.000000 4 C 2.831854 2.513445 1.486374 0.000000 5 C 2.411994 2.611218 2.468710 1.523121 0.000000 6 C 1.331036 2.378323 2.814679 2.438697 1.502366 7 H 1.080481 2.249922 3.345070 3.862822 3.444168 8 H 2.227875 1.106004 2.237166 3.502524 3.714452 9 H 3.330239 3.728752 3.459271 2.204953 1.126064 10 H 2.141270 3.416258 3.854686 3.308685 2.239974 11 O 2.358063 1.452810 2.427670 2.972381 2.602167 12 O 3.916689 3.820289 4.303910 3.825562 2.646007 13 S 3.129913 2.688803 2.899844 2.526669 1.749625 14 C 3.582704 2.504429 1.329217 2.497009 3.743337 15 H 4.466086 3.510731 2.126769 2.797672 4.248960 16 H 3.954802 2.770920 2.128691 3.495559 4.590143 17 C 4.070806 3.792601 2.519002 1.326556 2.502356 18 H 4.708512 4.632710 3.509506 2.126095 2.773977 19 H 4.759378 4.307411 2.840464 2.125951 3.507474 6 7 8 9 10 6 C 0.000000 7 H 2.149691 0.000000 8 H 3.358170 2.535269 0.000000 9 H 2.139015 4.273882 4.833087 0.000000 10 H 1.086463 2.576491 4.325026 2.385742 0.000000 11 O 2.783323 3.117793 1.996467 3.644713 3.751823 12 O 3.346183 4.724935 4.627069 2.911757 3.804739 13 S 2.732238 4.104165 3.576856 2.439282 3.531945 14 C 4.094889 4.289771 2.712166 4.657124 5.104755 15 H 4.783952 5.209345 3.790225 4.993651 5.733036 16 H 4.737986 4.458549 2.523295 5.582777 5.753724 17 C 3.526617 5.057308 4.711564 2.662938 4.195262 18 H 3.893396 5.694963 5.626371 2.471261 4.345716 19 H 4.416603 5.684341 5.068923 3.739301 5.122813 11 12 13 14 15 11 O 0.000000 12 O 2.683203 0.000000 13 S 1.749998 1.465022 0.000000 14 C 3.419359 5.474030 4.028865 0.000000 15 H 4.337590 6.111856 4.649047 1.078246 0.000000 16 H 3.721457 6.088471 4.693524 1.083304 1.798361 17 C 4.228043 4.718889 3.513548 3.047319 2.850788 18 H 4.901503 4.822248 3.857078 4.127214 3.893131 19 H 4.882356 5.662571 4.371143 2.876033 2.311624 16 17 18 19 16 H 0.000000 17 C 4.129461 0.000000 18 H 5.209340 1.082551 0.000000 19 H 3.915436 1.077280 1.794699 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090303 -1.476878 -1.373698 2 6 0 0.512124 -1.486865 0.072120 3 6 0 1.485263 -0.328239 0.294798 4 6 0 0.981070 0.962170 -0.243665 5 6 0 -0.440440 0.795834 -0.764759 6 6 0 -0.421920 -0.315812 -1.775207 7 1 0 0.106031 -2.392569 -1.947023 8 1 0 0.838798 -2.462026 0.479047 9 1 0 -0.809691 1.727997 -1.277348 10 1 0 -0.872125 -0.148189 -2.749691 11 8 0 -0.698864 -1.239617 0.835688 12 8 0 -2.738035 0.473146 0.507357 13 16 0 -1.289331 0.403249 0.713905 14 6 0 2.633978 -0.483212 0.945377 15 1 0 3.341945 0.313238 1.109894 16 1 0 2.985673 -1.436920 1.319941 17 6 0 1.615656 2.127060 -0.252811 18 1 0 1.180257 3.043151 -0.631123 19 1 0 2.617390 2.270750 0.116532 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5574291 1.0099334 0.8900291 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 351.1342112122 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\jr3915\Desktop\TS lab\Alternative pathway\endo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999502 -0.024460 0.001606 0.019887 Ang= -3.62 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) = -0.218391762741E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 0.9994 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 -0.012004755 0.006351759 -0.003546500 2 6 -0.000102393 -0.003237587 -0.008855202 3 6 0.001328600 -0.000259022 -0.002977582 4 6 -0.009116622 0.000281632 -0.006517805 5 6 0.011951499 -0.016004656 0.052864910 6 6 0.002025807 -0.015219905 -0.004175651 7 1 0.000712858 0.002012179 0.002360776 8 1 -0.000532724 0.001168317 0.002727310 9 1 -0.000288880 0.003874923 -0.005094539 10 1 0.002808133 0.000696495 0.000590292 11 8 0.008579325 0.001261630 0.002112832 12 8 -0.003949597 0.006506513 0.006003154 13 16 -0.009887858 0.005561411 -0.043571721 14 6 -0.002419379 0.004900625 0.005513925 15 1 0.002283645 0.000670651 -0.000395675 16 1 0.000600908 -0.000158936 -0.001747593 17 6 0.008103180 -0.000593108 0.003027730 18 1 -0.000506186 0.000165578 0.000712345 19 1 0.000414437 0.002021501 0.000968993 ------------------------------------------------------------------- Cartesian Forces: Max 0.052864910 RMS 0.010504557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037147468 RMS 0.004715032 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.28D-02 DEPred=-1.16D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 6.26D-01 DXNew= 5.0454D+00 1.8791D+00 Trust test= 1.10D+00 RLast= 6.26D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00738 0.00787 0.00982 0.01666 0.01737 Eigenvalues --- 0.01906 0.02097 0.02138 0.02335 0.02859 Eigenvalues --- 0.03925 0.05926 0.06215 0.07053 0.08668 Eigenvalues --- 0.09191 0.09661 0.11201 0.12830 0.13835 Eigenvalues --- 0.15723 0.15787 0.15937 0.15987 0.16004 Eigenvalues --- 0.16034 0.16868 0.19065 0.21182 0.24564 Eigenvalues --- 0.24940 0.29540 0.32223 0.32506 0.32682 Eigenvalues --- 0.32703 0.33060 0.34524 0.34757 0.35019 Eigenvalues --- 0.35414 0.36427 0.37521 0.38579 0.40993 Eigenvalues --- 0.42078 0.45134 0.54188 0.56967 0.88266 Eigenvalues --- 1.20519 RFO step: Lambda=-6.70695319D-03 EMin= 7.37721277D-03 Quartic linear search produced a step of 0.51068. Iteration 1 RMS(Cart)= 0.06249267 RMS(Int)= 0.00391074 Iteration 2 RMS(Cart)= 0.00382247 RMS(Int)= 0.00205014 Iteration 3 RMS(Cart)= 0.00000924 RMS(Int)= 0.00205012 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00205012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84617 0.00392 0.01909 0.00498 0.02381 2.86998 R2 2.51529 0.01399 -0.00535 0.02126 0.01594 2.53123 R3 2.04181 0.00011 -0.00010 -0.00347 -0.00357 2.03824 R4 2.89011 0.00344 0.01687 0.00221 0.01948 2.90959 R5 2.09004 0.00080 0.00422 0.00447 0.00869 2.09874 R6 2.74541 -0.00092 -0.04121 -0.04334 -0.08451 2.66090 R7 2.80884 0.00362 0.00509 0.00423 0.00954 2.81838 R8 2.51186 0.00593 0.00365 -0.01051 -0.00686 2.50500 R9 2.87828 0.00259 -0.00402 -0.02054 -0.02481 2.85347 R10 2.50683 0.00926 0.00119 0.01585 0.01704 2.52387 R11 2.83906 0.00078 0.00934 0.00068 0.01028 2.84934 R12 2.12795 -0.00423 0.00283 -0.01381 -0.01097 2.11698 R13 3.30631 0.03715 0.03467 0.03896 0.07354 3.37985 R14 2.05312 -0.00095 0.00093 0.00143 0.00236 2.05548 R15 3.30702 -0.00695 0.00590 -0.00456 0.00107 3.30809 R16 2.76849 -0.00773 -0.00193 -0.00099 -0.00292 2.76557 R17 2.03759 0.00205 0.00525 0.00709 0.01234 2.04993 R18 2.04715 -0.00031 -0.00699 -0.00458 -0.01157 2.03558 R19 2.04572 -0.00039 -0.00621 -0.00325 -0.00947 2.03626 R20 2.03576 0.00221 0.00295 0.00760 0.01056 2.04632 A1 1.98574 0.00008 -0.00569 0.00253 -0.00372 1.98202 A2 2.09402 -0.00110 0.00717 -0.00502 0.00043 2.09446 A3 2.19543 0.00124 0.00277 0.00909 0.01019 2.20562 A4 1.88910 0.00034 -0.01085 -0.01020 -0.02160 1.86750 A5 2.02836 -0.00114 -0.00331 -0.01058 -0.01579 2.01257 A6 1.84414 0.00135 0.01593 0.01611 0.03175 1.87589 A7 2.01136 -0.00070 -0.01230 -0.01355 -0.02722 1.98414 A8 1.90173 0.00092 0.01706 -0.00061 0.01684 1.91857 A9 1.77509 -0.00046 0.00055 0.02494 0.02603 1.80112 A10 1.97047 0.00091 -0.00800 0.00174 -0.00601 1.96445 A11 2.13274 -0.00073 0.00832 -0.00487 0.00272 2.13546 A12 2.17934 -0.00018 0.00111 0.00356 0.00393 2.18327 A13 1.92379 0.00110 0.00412 0.01280 0.01654 1.94033 A14 2.21753 -0.00310 -0.02081 -0.01447 -0.03554 2.18200 A15 2.14123 0.00201 0.01711 0.00278 0.01962 2.16085 A16 1.87486 0.00352 -0.00237 0.00561 0.00286 1.87773 A17 1.95128 0.00214 0.02064 0.02899 0.04975 2.00103 A18 1.76011 -0.00255 0.01256 0.00115 0.01338 1.77348 A19 1.88641 0.00110 0.00944 0.02247 0.02867 1.91509 A20 1.99146 -0.00636 -0.01843 -0.03391 -0.05217 1.93929 A21 1.99473 0.00224 -0.01890 -0.02270 -0.04213 1.95260 A22 2.03455 -0.00211 0.00289 0.00122 0.00407 2.03862 A23 2.17075 0.00320 -0.00163 0.00998 0.00647 2.17722 A24 2.07600 -0.00099 0.00215 -0.00897 -0.00871 2.06729 A25 1.98716 0.00541 0.00067 0.00908 0.00867 1.99583 A26 1.67675 -0.00170 0.00150 0.01426 0.01425 1.69099 A27 1.92829 -0.00017 -0.02076 -0.02036 -0.04161 1.88668 A28 1.96953 -0.00029 -0.02110 -0.03059 -0.05201 1.91752 A29 2.16035 0.00007 -0.01708 -0.00425 -0.03241 2.12794 A30 2.15608 -0.00021 0.01238 0.00693 0.00825 2.16433 A31 1.96532 0.00026 0.00397 0.01254 0.00519 1.97052 A32 2.15689 0.00039 0.01172 0.00248 0.01224 2.16913 A33 2.16468 -0.00070 -0.01809 -0.01037 -0.03042 2.13426 A34 1.96160 0.00031 0.00655 0.00829 0.01286 1.97447 D1 -0.96038 0.00075 -0.02590 -0.00091 -0.02659 -0.98698 D2 3.02754 0.00241 0.00603 0.03724 0.04279 3.07033 D3 1.07459 0.00267 -0.00319 0.00170 -0.00158 1.07302 D4 2.30902 -0.00114 -0.05385 -0.05415 -0.10748 2.20154 D5 0.01375 0.00052 -0.02191 -0.01600 -0.03809 -0.02434 D6 -1.93919 0.00077 -0.03114 -0.05154 -0.08246 -2.02166 D7 0.04637 0.00166 0.02436 0.00876 0.03350 0.07987 D8 -3.02834 -0.00010 -0.01435 -0.03044 -0.04487 -3.07321 D9 3.05143 0.00348 0.05467 0.06438 0.11957 -3.11219 D10 -0.02328 0.00171 0.01595 0.02517 0.04119 0.01791 D11 0.86081 0.00048 0.01132 0.01283 0.02378 0.88458 D12 -2.31751 0.00048 0.03591 0.02521 0.06045 -2.25706 D13 -3.11794 -0.00141 -0.01577 -0.02332 -0.03820 3.12704 D14 -0.01307 -0.00140 0.00882 -0.01094 -0.00153 -0.01460 D15 -1.13656 -0.00177 -0.01060 -0.00045 -0.01075 -1.14731 D16 1.96831 -0.00176 0.01399 0.01193 0.02592 1.99423 D17 -1.25116 -0.00140 0.00708 0.03730 0.04399 -1.20717 D18 0.77523 0.00014 0.01015 0.03353 0.04422 0.81945 D19 2.90660 -0.00049 0.00406 0.03099 0.03500 2.94160 D20 0.08968 -0.00261 0.00115 -0.02300 -0.02175 0.06793 D21 -3.08949 -0.00209 0.01159 0.01049 0.02104 -3.06845 D22 -3.01404 -0.00260 -0.02461 -0.03555 -0.05958 -3.07361 D23 0.08998 -0.00208 -0.01417 -0.00206 -0.01678 0.07320 D24 3.13264 0.00105 0.05077 0.10768 0.15740 -2.99315 D25 0.05286 -0.00156 0.08410 -0.22055 -0.13551 -0.08265 D26 -0.05018 0.00108 0.07799 0.12151 0.19857 0.14839 D27 -3.12996 -0.00153 0.11133 -0.20672 -0.09434 3.05888 D28 -0.96959 0.00201 -0.00549 0.02236 0.01703 -0.95256 D29 -3.03637 -0.00276 -0.02680 -0.02518 -0.05153 -3.08790 D30 1.12009 -0.00492 -0.02115 -0.01289 -0.03408 1.08601 D31 2.20764 0.00165 -0.01394 -0.00894 -0.02374 2.18389 D32 0.14086 -0.00313 -0.03525 -0.05648 -0.09230 0.04856 D33 -1.98587 -0.00528 -0.02960 -0.04419 -0.07485 -2.06072 D34 -3.10407 -0.00095 0.09878 -0.13365 -0.03439 -3.13846 D35 0.03373 -0.00002 0.08126 0.00625 0.08781 0.12154 D36 -0.00438 -0.00041 0.10984 -0.09619 0.01336 0.00898 D37 3.13343 0.00052 0.09232 0.04372 0.13556 -3.01420 D38 0.94330 -0.00335 -0.00859 -0.01718 -0.02607 0.91723 D39 -2.26137 -0.00151 0.02759 0.02054 0.04775 -2.21363 D40 3.05151 0.00182 0.01957 0.03313 0.05335 3.10486 D41 -0.15316 0.00366 0.05575 0.07085 0.12717 -0.02600 D42 -0.99196 0.00084 -0.01294 -0.00475 -0.01784 -1.00980 D43 2.08655 0.00268 0.02325 0.03296 0.05598 2.14253 D44 -1.30548 0.00399 0.01685 0.04254 0.05969 -1.24579 D45 2.93283 0.00516 0.04691 0.07612 0.12270 3.05553 D46 0.69842 0.00398 0.01393 0.03562 0.04904 0.74745 D47 -1.34646 0.00515 0.04399 0.06920 0.11205 -1.23440 D48 2.88178 0.00195 -0.00718 0.01802 0.01277 2.89455 D49 0.83691 0.00312 0.02289 0.05161 0.07578 0.91269 D50 0.35353 -0.00250 -0.01513 -0.04883 -0.06424 0.28929 D51 2.36512 -0.00366 -0.04541 -0.07417 -0.11918 2.24594 Item Value Threshold Converged? Maximum Force 0.037147 0.000450 NO RMS Force 0.004715 0.000300 NO Maximum Displacement 0.341455 0.001800 NO RMS Displacement 0.062375 0.001200 NO Predicted change in Energy=-5.730905D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.876682 -0.423805 -0.458012 2 6 0 -2.378669 0.751296 -1.281209 3 6 0 -1.028567 1.182401 -0.679530 4 6 0 -0.086216 0.038795 -0.510763 5 6 0 -0.672524 -1.237429 -1.065359 6 6 0 -2.013064 -1.446445 -0.407527 7 1 0 -3.861631 -0.396115 -0.019295 8 1 0 -3.100560 1.586670 -1.401475 9 1 0 -0.034248 -2.146557 -0.920215 10 1 0 -2.208693 -2.399642 0.078540 11 8 0 -2.192416 0.294989 -2.600228 12 8 0 -1.318347 -2.022715 -3.501162 13 16 0 -0.861188 -0.824925 -2.795421 14 6 0 -0.764855 2.441033 -0.357836 15 1 0 0.228553 2.761545 -0.062622 16 1 0 -1.430118 3.265143 -0.554281 17 6 0 1.118852 0.116472 0.059794 18 1 0 1.791635 -0.717565 0.173107 19 1 0 1.468858 1.015219 0.552084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518728 0.000000 3 C 2.458556 1.539690 0.000000 4 C 2.829043 2.521227 1.491423 0.000000 5 C 2.426761 2.629173 2.476128 1.509994 0.000000 6 C 1.339469 2.393127 2.820293 2.435024 1.507806 7 H 1.078593 2.260123 3.309663 3.832028 3.460124 8 H 2.232096 1.110603 2.231096 3.503648 3.739501 9 H 3.355732 3.744887 3.482609 2.223986 1.120258 10 H 2.153608 3.436018 3.846869 3.286055 2.240326 11 O 2.360927 1.408090 2.414773 2.977848 2.648433 12 O 3.774346 3.707777 4.279994 3.835421 2.639488 13 S 3.112330 2.660838 2.921364 2.562471 1.788538 14 C 3.560497 2.512414 1.325588 2.500937 3.747025 15 H 4.466013 3.510507 2.110597 2.777279 4.220096 16 H 3.963603 2.783451 2.124792 3.495324 4.594377 17 C 4.065011 3.799203 2.508828 1.335574 2.511582 18 H 4.719936 4.654463 3.505767 2.136839 2.806445 19 H 4.687729 4.270139 2.789616 2.121628 3.503721 6 7 8 9 10 6 C 0.000000 7 H 2.161276 0.000000 8 H 3.371997 2.533986 0.000000 9 H 2.160722 4.304017 4.854983 0.000000 10 H 1.087711 2.599210 4.344715 2.406195 0.000000 11 O 2.805832 3.150415 1.982467 3.666235 3.799618 12 O 3.222622 4.608418 4.540113 2.885401 3.707972 13 S 2.723076 4.110159 3.574025 2.438635 3.543325 14 C 4.083256 4.213554 2.697153 4.679320 5.070229 15 H 4.780271 5.167426 3.775692 4.989388 5.709461 16 H 4.749782 4.427558 2.515031 5.600791 5.752949 17 C 3.531288 5.007415 4.701088 2.722381 4.171778 18 H 3.917160 5.665665 5.632262 2.563439 4.340617 19 H 4.370862 5.543686 5.002252 3.797871 5.040824 11 12 13 14 15 11 O 0.000000 12 O 2.635797 0.000000 13 S 1.750564 1.463477 0.000000 14 C 3.416396 5.487431 4.076466 0.000000 15 H 4.287707 6.091436 4.638802 1.084776 0.000000 16 H 3.686301 6.054588 4.698409 1.077183 1.801813 17 C 4.251127 4.816271 3.599867 3.020985 2.793569 18 H 4.958761 4.987550 3.982606 4.098083 3.821387 19 H 4.884745 5.781553 4.474487 2.801852 2.228424 16 17 18 19 16 H 0.000000 17 C 4.097373 0.000000 18 H 5.174046 1.077541 0.000000 19 H 3.832788 1.082867 1.802872 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003762 -1.346877 -1.459453 2 6 0 0.416166 -1.487403 -0.004561 3 6 0 1.469201 -0.398701 0.272005 4 6 0 1.021823 0.954596 -0.167069 5 6 0 -0.395572 0.918556 -0.686464 6 6 0 -0.457226 -0.128175 -1.769991 7 1 0 0.056498 -2.198186 -2.119646 8 1 0 0.736215 -2.505741 0.302023 9 1 0 -0.772865 1.895978 -1.083044 10 1 0 -0.857543 0.154303 -2.741108 11 8 0 -0.728297 -1.259285 0.783400 12 8 0 -2.726693 0.426679 0.449682 13 16 0 -1.298232 0.395817 0.766401 14 6 0 2.636154 -0.668501 0.839995 15 1 0 3.315793 0.116097 1.155012 16 1 0 2.912681 -1.638952 1.216932 17 6 0 1.767812 2.061379 -0.119217 18 1 0 1.431305 3.034349 -0.437314 19 1 0 2.816833 2.040688 0.148602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5863604 1.0007943 0.8855072 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 351.2477394038 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\jr3915\Desktop\TS lab\Alternative pathway\endo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999093 -0.037999 -0.000578 0.019212 Ang= -4.88 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) = -0.255941525091E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-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 0.000211121 0.001535994 -0.003189860 2 6 -0.004140795 0.003493337 0.018433194 3 6 -0.003905214 -0.010556600 -0.001324673 4 6 0.001213742 0.004517828 0.000254543 5 6 0.002701388 -0.010710197 0.028505829 6 6 0.000436899 -0.004797979 0.000415187 7 1 0.000015950 0.000205765 -0.000730078 8 1 -0.000737898 -0.000069116 0.002080668 9 1 0.000295921 0.005033992 -0.001151056 10 1 0.001494684 0.001506762 -0.001537495 11 8 0.012787946 -0.005744867 -0.016546405 12 8 -0.000381536 0.005138359 0.001848863 13 16 -0.012556145 -0.000031915 -0.027029854 14 6 0.010457722 0.008776075 -0.012269931 15 1 -0.002342812 0.001066547 0.006781376 16 1 -0.003357226 0.001159374 0.004234655 17 6 -0.005599157 -0.000466884 0.005869596 18 1 0.000695172 -0.000570282 -0.001273688 19 1 0.002710237 0.000513807 -0.003370872 ------------------------------------------------------------------- Cartesian Forces: Max 0.028505829 RMS 0.007751887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025323586 RMS 0.003756456 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -3.75D-03 DEPred=-5.73D-03 R= 6.55D-01 TightC=F SS= 1.41D+00 RLast= 5.61D-01 DXNew= 5.0454D+00 1.6840D+00 Trust test= 6.55D-01 RLast= 5.61D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00786 0.00917 0.01264 0.01676 0.01804 Eigenvalues --- 0.01909 0.02133 0.02313 0.02510 0.02913 Eigenvalues --- 0.03633 0.06155 0.06331 0.07119 0.08444 Eigenvalues --- 0.09175 0.09876 0.11400 0.12601 0.13447 Eigenvalues --- 0.15835 0.15920 0.15981 0.15992 0.16035 Eigenvalues --- 0.16063 0.16777 0.19235 0.21100 0.24612 Eigenvalues --- 0.24960 0.30650 0.32123 0.32524 0.32642 Eigenvalues --- 0.32721 0.33165 0.34299 0.34790 0.34948 Eigenvalues --- 0.35367 0.36616 0.37154 0.38844 0.40823 Eigenvalues --- 0.42448 0.45169 0.50922 0.56826 0.83893 Eigenvalues --- 1.11087 RFO step: Lambda=-7.73311076D-03 EMin= 7.86119033D-03 Quartic linear search produced a step of -0.20176. Iteration 1 RMS(Cart)= 0.05659302 RMS(Int)= 0.00570307 Iteration 2 RMS(Cart)= 0.00527661 RMS(Int)= 0.00277244 Iteration 3 RMS(Cart)= 0.00005425 RMS(Int)= 0.00277200 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00277200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86998 -0.00118 -0.00480 0.01825 0.01343 2.88341 R2 2.53123 0.00222 -0.00322 0.01936 0.01607 2.54730 R3 2.03824 -0.00031 0.00072 -0.00402 -0.00330 2.03494 R4 2.90959 -0.00006 -0.00393 0.01384 0.01002 2.91961 R5 2.09874 0.00020 -0.00175 0.00780 0.00605 2.10478 R6 2.66090 0.01717 0.01705 -0.02523 -0.00805 2.65285 R7 2.81838 -0.00022 -0.00193 0.00548 0.00348 2.82186 R8 2.50500 0.01109 0.00138 0.01282 0.01421 2.51921 R9 2.85347 0.00324 0.00501 -0.00395 0.00089 2.85437 R10 2.52387 -0.00149 -0.00344 0.00016 -0.00328 2.52059 R11 2.84934 -0.00214 -0.00207 0.00216 0.00004 2.84938 R12 2.11698 -0.00407 0.00221 -0.02267 -0.02046 2.09652 R13 3.37985 0.02532 -0.01484 0.08490 0.07005 3.44990 R14 2.05548 -0.00228 -0.00048 -0.00867 -0.00914 2.04633 R15 3.30809 -0.00852 -0.00022 0.00571 0.00563 3.31371 R16 2.76557 -0.00498 0.00059 -0.02209 -0.02150 2.74407 R17 2.04993 0.00002 -0.00249 0.00684 0.00435 2.05428 R18 2.03558 0.00219 0.00233 -0.00398 -0.00164 2.03394 R19 2.03626 0.00074 0.00191 -0.00638 -0.00447 2.03179 R20 2.04632 -0.00023 -0.00213 0.00613 0.00400 2.05032 A1 1.98202 0.00141 0.00075 0.00401 0.00455 1.98657 A2 2.09446 -0.00116 -0.00009 -0.01043 -0.01060 2.08386 A3 2.20562 -0.00020 -0.00206 0.00926 0.00713 2.21275 A4 1.86750 0.00101 0.00436 -0.01130 -0.00678 1.86072 A5 2.01257 -0.00041 0.00319 -0.01890 -0.01593 1.99664 A6 1.87589 -0.00037 -0.00640 0.02318 0.01650 1.89239 A7 1.98414 -0.00043 0.00549 -0.02439 -0.01919 1.96495 A8 1.91857 -0.00021 -0.00340 0.01018 0.00672 1.92529 A9 1.80112 0.00035 -0.00525 0.02698 0.02203 1.82315 A10 1.96445 0.00005 0.00121 -0.00519 -0.00401 1.96044 A11 2.13546 -0.00081 -0.00055 0.00000 -0.00067 2.13479 A12 2.18327 0.00076 -0.00079 0.00519 0.00429 2.18757 A13 1.94033 0.00036 -0.00334 0.01350 0.00991 1.95024 A14 2.18200 0.00140 0.00717 -0.02048 -0.01317 2.16882 A15 2.16085 -0.00175 -0.00396 0.00686 0.00304 2.16389 A16 1.87773 0.00100 -0.00058 0.00183 0.00157 1.87929 A17 2.00103 -0.00041 -0.01004 0.02863 0.01868 2.01971 A18 1.77348 0.00041 -0.00270 0.02397 0.02106 1.79454 A19 1.91509 0.00094 -0.00578 0.02336 0.01721 1.93230 A20 1.93929 -0.00201 0.01053 -0.04249 -0.03214 1.90715 A21 1.95260 -0.00006 0.00850 -0.03713 -0.02846 1.92415 A22 2.03862 -0.00095 -0.00082 -0.00363 -0.00448 2.03414 A23 2.17722 0.00178 -0.00130 0.02095 0.01973 2.19695 A24 2.06729 -0.00083 0.00176 -0.01776 -0.01591 2.05138 A25 1.99583 0.00183 -0.00175 0.00611 0.00363 1.99946 A26 1.69099 -0.00174 -0.00287 0.00842 0.00480 1.69580 A27 1.88668 0.00318 0.00839 0.00657 0.01513 1.90181 A28 1.91752 0.00033 0.01049 -0.02427 -0.01345 1.90407 A29 2.12794 0.00396 0.00654 0.02452 0.01489 2.14284 A30 2.16433 -0.00073 -0.00166 0.01816 0.00034 2.16467 A31 1.97052 -0.00134 -0.00105 0.01436 -0.00299 1.96753 A32 2.16913 -0.00140 -0.00247 0.00308 -0.00136 2.16777 A33 2.13426 0.00231 0.00614 -0.00019 0.00397 2.13823 A34 1.97447 -0.00049 -0.00260 0.00717 0.00260 1.97706 D1 -0.98698 0.00128 0.00537 -0.00753 -0.00234 -0.98932 D2 3.07033 0.00132 -0.00863 0.04860 0.03968 3.11001 D3 1.07302 0.00137 0.00032 0.01039 0.01048 1.08350 D4 2.20154 0.00030 0.02169 -0.06905 -0.04722 2.15432 D5 -0.02434 0.00034 0.00769 -0.01291 -0.00520 -0.02954 D6 -2.02166 0.00038 0.01664 -0.05113 -0.03439 -2.05605 D7 0.07987 -0.00084 -0.00676 0.00796 0.00135 0.08122 D8 -3.07321 -0.00110 0.00905 -0.03804 -0.02904 -3.10225 D9 -3.11219 0.00019 -0.02412 0.07349 0.04960 -3.06259 D10 0.01791 -0.00007 -0.00831 0.02748 0.01920 0.03711 D11 0.88458 -0.00134 -0.00480 0.01082 0.00613 0.89071 D12 -2.25706 -0.00055 -0.01220 0.04677 0.03455 -2.22251 D13 3.12704 -0.00138 0.00771 -0.04122 -0.03328 3.09375 D14 -0.01460 -0.00060 0.00031 -0.00526 -0.00487 -0.01947 D15 -1.14731 -0.00135 0.00217 -0.01566 -0.01317 -1.16048 D16 1.99423 -0.00057 -0.00523 0.02030 0.01525 2.00948 D17 -1.20717 0.00107 -0.00887 0.05778 0.04904 -1.15814 D18 0.81945 0.00195 -0.00892 0.06267 0.05395 0.87340 D19 2.94160 0.00153 -0.00706 0.05446 0.04748 2.98909 D20 0.06793 -0.00057 0.00439 -0.01664 -0.01221 0.05572 D21 -3.06845 -0.00047 -0.00424 0.00925 0.00503 -3.06342 D22 -3.07361 -0.00138 0.01202 -0.05377 -0.04165 -3.11527 D23 0.07320 -0.00128 0.00339 -0.02787 -0.02441 0.04879 D24 -2.99315 -0.00646 -0.03176 -0.15992 -0.19074 3.09929 D25 -0.08265 0.00395 0.02734 0.16079 0.18726 0.10460 D26 0.14839 -0.00558 -0.04006 -0.11933 -0.15852 -0.01013 D27 3.05888 0.00483 0.01903 0.20138 0.21948 -3.00482 D28 -0.95256 0.00096 -0.00344 0.00924 0.00568 -0.94688 D29 -3.08790 -0.00071 0.01040 -0.04123 -0.03086 -3.11876 D30 1.08601 -0.00071 0.00688 -0.02660 -0.02007 1.06594 D31 2.18389 0.00087 0.00479 -0.01638 -0.01156 2.17233 D32 0.04856 -0.00080 0.01862 -0.06685 -0.04811 0.00045 D33 -2.06072 -0.00079 0.01510 -0.05223 -0.03731 -2.09804 D34 -3.13846 0.00106 0.00694 0.04546 0.05244 -3.08602 D35 0.12154 -0.00365 -0.01772 -0.06647 -0.08412 0.03743 D36 0.00898 0.00117 -0.00270 0.07452 0.07175 0.08073 D37 -3.01420 -0.00354 -0.02735 -0.03741 -0.06481 -3.07901 D38 0.91723 -0.00101 0.00526 -0.01046 -0.00509 0.91214 D39 -2.21363 -0.00079 -0.00963 0.03227 0.02244 -2.19118 D40 3.10486 -0.00026 -0.01076 0.04132 0.03093 3.13579 D41 -0.02600 -0.00003 -0.02566 0.08406 0.05847 0.03247 D42 -1.00980 -0.00106 0.00360 -0.01913 -0.01511 -1.02491 D43 2.14253 -0.00083 -0.01129 0.02360 0.01242 2.15495 D44 -1.24579 0.00210 -0.01204 0.06880 0.05685 -1.18894 D45 3.05553 0.00158 -0.02476 0.08994 0.06530 3.12083 D46 0.74745 0.00265 -0.00989 0.06631 0.05623 0.80369 D47 -1.23440 0.00214 -0.02261 0.08745 0.06468 -1.16972 D48 2.89455 0.00236 -0.00258 0.03880 0.03654 2.93109 D49 0.91269 0.00185 -0.01529 0.05995 0.04499 0.95768 D50 0.28929 -0.00304 0.01296 -0.08273 -0.06950 0.21979 D51 2.24594 -0.00023 0.02404 -0.07854 -0.05458 2.19136 Item Value Threshold Converged? Maximum Force 0.025324 0.000450 NO RMS Force 0.003756 0.000300 NO Maximum Displacement 0.286866 0.001800 NO RMS Displacement 0.057371 0.001200 NO Predicted change in Energy=-5.111023D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868425 -0.409698 -0.492021 2 6 0 -2.354004 0.750497 -1.339070 3 6 0 -1.006837 1.185717 -0.720424 4 6 0 -0.075376 0.035405 -0.522944 5 6 0 -0.658819 -1.253948 -1.050836 6 6 0 -2.008226 -1.443909 -0.405421 7 1 0 -3.841530 -0.340505 -0.036089 8 1 0 -3.070215 1.597106 -1.443243 9 1 0 -0.029233 -2.157606 -0.917189 10 1 0 -2.187630 -2.376724 0.114467 11 8 0 -2.161630 0.290624 -2.651412 12 8 0 -1.422575 -2.079415 -3.479793 13 16 0 -0.885177 -0.898776 -2.827196 14 6 0 -0.753562 2.449930 -0.381620 15 1 0 0.176597 2.757966 0.089181 16 1 0 -1.481800 3.241489 -0.421041 17 6 0 1.115300 0.126701 0.071267 18 1 0 1.806073 -0.691340 0.169496 19 1 0 1.487188 1.054852 0.492478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525835 0.000000 3 C 2.462320 1.544991 0.000000 4 C 2.828461 2.523800 1.493264 0.000000 5 C 2.430513 2.640934 2.486414 1.510466 0.000000 6 C 1.347974 2.409705 2.831419 2.436819 1.507828 7 H 1.076846 2.258491 3.291375 3.816052 3.463199 8 H 2.229978 1.113803 2.224688 3.500703 3.754641 9 H 3.361095 3.746946 3.488873 2.228644 1.109431 10 H 2.168064 3.452530 3.844775 3.268987 2.226167 11 O 2.377600 1.403828 2.421457 2.991316 2.684397 12 O 3.715537 3.668604 4.295118 3.876902 2.676668 13 S 3.102501 2.663095 2.966210 2.614967 1.825607 14 C 3.558413 2.523132 1.333106 2.511940 3.765042 15 H 4.432161 3.531823 2.127897 2.801880 4.253589 16 H 3.906268 2.794379 2.131060 3.502483 4.613339 17 C 4.058951 3.796610 2.500352 1.333841 2.512530 18 H 4.729467 4.654128 3.496822 2.132482 2.807388 19 H 4.699522 4.266375 2.776405 2.124138 3.509662 6 7 8 9 10 6 C 0.000000 7 H 2.171384 0.000000 8 H 3.384178 2.515819 0.000000 9 H 2.165106 4.314140 4.860264 0.000000 10 H 1.082873 2.627592 4.358525 2.402292 0.000000 11 O 2.841938 3.171798 1.998023 3.680826 3.842592 12 O 3.193528 4.553488 4.514317 2.917954 3.686788 13 S 2.724593 4.103897 3.594322 2.442421 3.540353 14 C 4.091055 4.176298 2.687235 4.694771 5.059570 15 H 4.761705 5.075585 3.773289 5.021752 5.652898 16 H 4.714904 4.306645 2.504387 5.613051 5.687643 17 C 3.528521 4.979957 4.687683 2.739536 4.144677 18 H 3.930110 5.662223 5.622819 2.588275 4.335114 19 H 4.389527 5.533683 4.981062 3.821856 5.042112 11 12 13 14 15 11 O 0.000000 12 O 2.617156 0.000000 13 S 1.753541 1.452098 0.000000 14 C 3.434707 5.528220 4.148735 0.000000 15 H 4.366456 6.220546 4.796289 1.087077 0.000000 16 H 3.760894 6.137710 4.825696 1.076313 1.801223 17 C 4.263581 4.890581 3.668052 3.015817 2.793751 18 H 4.966331 5.066382 4.033116 4.089381 3.815672 19 H 4.876676 5.836891 4.523828 2.780514 2.186526 16 17 18 19 16 H 0.000000 17 C 4.085242 0.000000 18 H 5.160037 1.075177 0.000000 19 H 3.798788 1.084981 1.804215 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011856 -1.282166 -1.485566 2 6 0 0.389099 -1.477317 -0.026346 3 6 0 1.470983 -0.417732 0.279927 4 6 0 1.047930 0.957140 -0.120811 5 6 0 -0.364943 0.974452 -0.654663 6 6 0 -0.445637 -0.037825 -1.769262 7 1 0 0.068633 -2.108838 -2.170935 8 1 0 0.719046 -2.510793 0.225884 9 1 0 -0.739442 1.962171 -0.993775 10 1 0 -0.809420 0.303702 -2.730321 11 8 0 -0.742382 -1.264743 0.776957 12 8 0 -2.748701 0.373979 0.404429 13 16 0 -1.343061 0.382686 0.768691 14 6 0 2.651419 -0.737302 0.810604 15 1 0 3.432352 -0.003570 0.993683 16 1 0 2.981857 -1.747496 0.980215 17 6 0 1.829066 2.035578 -0.043810 18 1 0 1.508310 3.032753 -0.286223 19 1 0 2.859955 1.986236 0.290881 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6059113 0.9831161 0.8714298 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 350.5509225877 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\jr3915\Desktop\TS lab\Alternative pathway\endo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999808 -0.018853 0.002895 0.004580 Ang= -2.25 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) = -0.284876998379E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9992 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 0.010185657 -0.003447576 -0.003350838 2 6 -0.002981263 0.004254972 0.022880267 3 6 -0.002413265 -0.004060061 -0.002738203 4 6 -0.002414721 0.004408994 -0.003601014 5 6 -0.004056244 -0.003142142 0.013630406 6 6 -0.002791424 0.006763732 -0.000395625 7 1 -0.000715355 -0.001317839 -0.001701628 8 1 0.000105543 -0.001883850 -0.000198134 9 1 0.002656790 0.002795071 0.000886698 10 1 -0.001251114 0.000272191 -0.000904010 11 8 0.013382424 -0.008126854 -0.014650932 12 8 -0.002243775 -0.002577180 -0.000520573 13 16 -0.008509587 0.009109258 -0.010609298 14 6 0.000364124 -0.004872478 0.010305893 15 1 -0.000807275 0.000504929 -0.003300654 16 1 -0.000198486 0.002444124 -0.005247705 17 6 0.000656451 0.002488025 -0.001525214 18 1 0.000282967 -0.002131348 0.001954196 19 1 0.000748551 -0.001481969 -0.000913631 ------------------------------------------------------------------- Cartesian Forces: Max 0.022880267 RMS 0.005885115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014162487 RMS 0.002794643 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -2.89D-03 DEPred=-5.11D-03 R= 5.66D-01 TightC=F SS= 1.41D+00 RLast= 4.85D-01 DXNew= 5.0454D+00 1.4549D+00 Trust test= 5.66D-01 RLast= 4.85D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00784 0.00887 0.01644 0.01716 0.01871 Eigenvalues --- 0.02013 0.02132 0.02261 0.02858 0.03085 Eigenvalues --- 0.04632 0.06095 0.06360 0.06424 0.08264 Eigenvalues --- 0.09293 0.09738 0.11180 0.12291 0.13545 Eigenvalues --- 0.15725 0.15867 0.15984 0.15998 0.16016 Eigenvalues --- 0.16052 0.16735 0.19166 0.21136 0.24654 Eigenvalues --- 0.24937 0.29804 0.32129 0.32504 0.32628 Eigenvalues --- 0.32713 0.33778 0.33869 0.34789 0.34935 Eigenvalues --- 0.35395 0.36220 0.37271 0.38669 0.40507 Eigenvalues --- 0.42344 0.45209 0.50148 0.56434 0.82313 Eigenvalues --- 1.03477 RFO step: Lambda=-3.04359158D-03 EMin= 7.83539921D-03 Quartic linear search produced a step of -0.22659. Iteration 1 RMS(Cart)= 0.03170481 RMS(Int)= 0.00119002 Iteration 2 RMS(Cart)= 0.00115931 RMS(Int)= 0.00016680 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00016679 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88341 -0.00499 -0.00304 -0.00519 -0.00822 2.87519 R2 2.54730 -0.00907 -0.00364 -0.01373 -0.01740 2.52990 R3 2.03494 -0.00016 0.00075 -0.00030 0.00044 2.03539 R4 2.91961 -0.00476 -0.00227 -0.00469 -0.00696 2.91264 R5 2.10478 -0.00148 -0.00137 -0.00213 -0.00350 2.10128 R6 2.65285 0.01416 0.00182 0.04643 0.04817 2.70102 R7 2.82186 -0.00373 -0.00079 -0.00581 -0.00652 2.81534 R8 2.51921 -0.00150 -0.00322 0.02010 0.01688 2.53608 R9 2.85437 -0.00152 -0.00020 0.01512 0.01499 2.86935 R10 2.52059 0.00121 0.00074 0.00158 0.00232 2.52292 R11 2.84938 -0.00290 -0.00001 -0.00209 -0.00213 2.84726 R12 2.09652 -0.00066 0.00464 -0.00982 -0.00518 2.09134 R13 3.44990 0.01176 -0.01587 0.01715 0.00133 3.45123 R14 2.04633 -0.00046 0.00207 -0.00611 -0.00404 2.04229 R15 3.31371 -0.01152 -0.00127 -0.00744 -0.00879 3.30492 R16 2.74407 0.00316 0.00487 -0.00703 -0.00215 2.74191 R17 2.05428 -0.00198 -0.00099 -0.00457 -0.00556 2.04872 R18 2.03394 0.00212 0.00037 0.00785 0.00822 2.04216 R19 2.03179 0.00198 0.00101 0.00456 0.00557 2.03736 R20 2.05032 -0.00137 -0.00091 -0.00340 -0.00431 2.04601 A1 1.98657 0.00215 -0.00103 0.01196 0.01086 1.99743 A2 2.08386 -0.00063 0.00240 -0.00670 -0.00418 2.07968 A3 2.21275 -0.00152 -0.00162 -0.00526 -0.00676 2.20599 A4 1.86072 0.00124 0.00154 0.01839 0.01974 1.88045 A5 1.99664 0.00025 0.00361 -0.00529 -0.00177 1.99487 A6 1.89239 -0.00094 -0.00374 -0.00748 -0.01102 1.88137 A7 1.96495 0.00053 0.00435 0.00329 0.00772 1.97267 A8 1.92529 -0.00090 -0.00152 -0.01434 -0.01587 1.90942 A9 1.82315 -0.00037 -0.00499 0.00339 -0.00167 1.82148 A10 1.96044 0.00012 0.00091 -0.00044 0.00029 1.96073 A11 2.13479 -0.00071 0.00015 -0.00204 -0.00181 2.13299 A12 2.18757 0.00059 -0.00097 0.00269 0.00180 2.18937 A13 1.95024 -0.00069 -0.00225 0.00253 0.00019 1.95043 A14 2.16882 0.00339 0.00298 0.00733 0.01037 2.17920 A15 2.16389 -0.00271 -0.00069 -0.00995 -0.01057 2.15332 A16 1.87929 0.00090 -0.00036 0.01308 0.01258 1.89188 A17 2.01971 -0.00165 -0.00423 -0.01134 -0.01556 2.00415 A18 1.79454 0.00012 -0.00477 0.00212 -0.00260 1.79194 A19 1.93230 0.00146 -0.00390 0.01394 0.01030 1.94260 A20 1.90715 -0.00067 0.00728 -0.01422 -0.00685 1.90029 A21 1.92415 -0.00026 0.00645 -0.00513 0.00121 1.92536 A22 2.03414 -0.00030 0.00102 -0.00359 -0.00286 2.03128 A23 2.19695 -0.00093 -0.00447 0.00419 -0.00030 2.19666 A24 2.05138 0.00125 0.00361 0.00024 0.00383 2.05521 A25 1.99946 0.00030 -0.00082 -0.00288 -0.00379 1.99567 A26 1.69580 -0.00120 -0.00109 0.00550 0.00444 1.70024 A27 1.90181 0.00006 -0.00343 0.02020 0.01657 1.91838 A28 1.90407 0.00030 0.00305 0.01176 0.01465 1.91873 A29 2.14284 0.00136 -0.00338 0.02147 0.01886 2.16170 A30 2.16467 -0.00059 -0.00008 -0.00600 -0.00531 2.15936 A31 1.96753 0.00000 0.00068 -0.00693 -0.00548 1.96205 A32 2.16777 -0.00094 0.00031 -0.00898 -0.00901 2.15876 A33 2.13823 0.00157 -0.00090 0.01450 0.01326 2.15150 A34 1.97706 -0.00061 -0.00059 -0.00710 -0.00803 1.96903 D1 -0.98932 0.00163 0.00053 0.03081 0.03155 -0.95777 D2 3.11001 -0.00018 -0.00899 0.01611 0.00730 3.11731 D3 1.08350 0.00075 -0.00238 0.02001 0.01768 1.10118 D4 2.15432 0.00154 0.01070 0.03217 0.04296 2.19728 D5 -0.02954 -0.00027 0.00118 0.01747 0.01871 -0.01083 D6 -2.05605 0.00067 0.00779 0.02138 0.02909 -2.02695 D7 0.08122 -0.00131 -0.00031 -0.02995 -0.03025 0.05097 D8 -3.10225 -0.00072 0.00658 -0.00505 0.00151 -3.10074 D9 -3.06259 -0.00122 -0.01124 -0.03144 -0.04263 -3.10522 D10 0.03711 -0.00062 -0.00435 -0.00654 -0.01087 0.02625 D11 0.89071 -0.00160 -0.00139 -0.00970 -0.01115 0.87956 D12 -2.22251 -0.00182 -0.00783 -0.01738 -0.02522 -2.24773 D13 3.09375 -0.00001 0.00754 -0.00073 0.00688 3.10063 D14 -0.01947 -0.00022 0.00110 -0.00841 -0.00719 -0.02666 D15 -1.16048 -0.00072 0.00298 -0.00374 -0.00073 -1.16121 D16 2.00948 -0.00094 -0.00346 -0.01142 -0.01480 1.99468 D17 -1.15814 0.00125 -0.01111 0.03707 0.02596 -1.13217 D18 0.87340 0.00170 -0.01223 0.04689 0.03462 0.90802 D19 2.98909 0.00164 -0.01076 0.04525 0.03455 3.02364 D20 0.05572 -0.00072 0.00277 -0.01771 -0.01488 0.04084 D21 -3.06342 0.00002 -0.00114 -0.01324 -0.01428 -3.07770 D22 -3.11527 -0.00052 0.00944 -0.00985 -0.00034 -3.11561 D23 0.04879 0.00022 0.00553 -0.00538 0.00026 0.04904 D24 3.09929 0.00247 0.04322 0.01385 0.05707 -3.12682 D25 0.10460 -0.00442 -0.04243 -0.06219 -0.10463 -0.00003 D26 -0.01013 0.00224 0.03592 0.00521 0.04114 0.03101 D27 -3.00482 -0.00465 -0.04973 -0.07084 -0.12057 -3.12539 D28 -0.94688 0.00190 -0.00129 0.02318 0.02191 -0.92496 D29 -3.11876 0.00043 0.00699 0.00239 0.00948 -3.10928 D30 1.06594 0.00157 0.00455 0.01343 0.01806 1.08400 D31 2.17233 0.00125 0.00262 0.01899 0.02164 2.19398 D32 0.00045 -0.00022 0.01090 -0.00181 0.00921 0.00966 D33 -2.09804 0.00092 0.00845 0.00924 0.01779 -2.08025 D34 -3.08602 -0.00218 -0.01188 0.01288 0.00096 -3.08506 D35 0.03743 -0.00106 0.01906 -0.10160 -0.08254 -0.04512 D36 0.08073 -0.00139 -0.01626 0.01770 0.00145 0.08218 D37 -3.07901 -0.00027 0.01469 -0.09678 -0.08206 3.12212 D38 0.91214 -0.00043 0.00115 0.00065 0.00169 0.91382 D39 -2.19118 -0.00092 -0.00508 -0.02221 -0.02732 -2.21850 D40 3.13579 -0.00087 -0.00701 0.00526 -0.00181 3.13398 D41 0.03247 -0.00136 -0.01325 -0.01760 -0.03081 0.00166 D42 -1.02491 -0.00070 0.00342 -0.00155 0.00177 -1.02314 D43 2.15495 -0.00119 -0.00281 -0.02441 -0.02723 2.12772 D44 -1.18894 -0.00020 -0.01288 0.02759 0.01485 -1.17409 D45 3.12083 -0.00003 -0.01480 0.00665 -0.00813 3.11270 D46 0.80369 0.00061 -0.01274 0.03768 0.02507 0.82876 D47 -1.16972 0.00078 -0.01466 0.01674 0.00210 -1.16762 D48 2.93109 0.00182 -0.00828 0.04246 0.03418 2.96527 D49 0.95768 0.00199 -0.01019 0.02152 0.01121 0.96888 D50 0.21979 -0.00173 0.01575 -0.04954 -0.03374 0.18605 D51 2.19136 -0.00209 0.01237 -0.02172 -0.00920 2.18216 Item Value Threshold Converged? Maximum Force 0.014162 0.000450 NO RMS Force 0.002795 0.000300 NO Maximum Displacement 0.114044 0.001800 NO RMS Displacement 0.031503 0.001200 NO Predicted change in Energy=-1.867799D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.878798 -0.428337 -0.503275 2 6 0 -2.356438 0.753220 -1.307003 3 6 0 -1.014021 1.186885 -0.686138 4 6 0 -0.078261 0.042037 -0.503854 5 6 0 -0.666559 -1.254912 -1.030499 6 6 0 -2.021833 -1.451920 -0.402349 7 1 0 -3.871855 -0.383017 -0.088685 8 1 0 -3.079196 1.591956 -1.409857 9 1 0 -0.025522 -2.146246 -0.891371 10 1 0 -2.214843 -2.392665 0.093366 11 8 0 -2.137676 0.307307 -2.647248 12 8 0 -1.412869 -2.073690 -3.483773 13 16 0 -0.885184 -0.902518 -2.809102 14 6 0 -0.761616 2.460158 -0.345356 15 1 0 0.176872 2.796762 0.080426 16 1 0 -1.467519 3.267722 -0.477171 17 6 0 1.122274 0.122430 0.074648 18 1 0 1.805627 -0.707871 0.151974 19 1 0 1.547538 1.051064 0.433858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521485 0.000000 3 C 2.473818 1.541305 0.000000 4 C 2.839764 2.518118 1.489816 0.000000 5 C 2.419751 2.639079 2.490318 1.518396 0.000000 6 C 1.338767 2.406865 2.838928 2.453504 1.506703 7 H 1.077080 2.252070 3.314930 3.839843 3.452700 8 H 2.223429 1.111952 2.225488 3.496956 3.750918 9 H 3.353060 3.743370 3.482673 2.222955 1.106689 10 H 2.157637 3.446400 3.855227 3.293847 2.225925 11 O 2.384755 1.429318 2.425327 2.984242 2.686744 12 O 3.706684 3.690538 4.314764 3.890681 2.691827 13 S 3.084831 2.676258 2.981473 2.618679 1.826310 14 C 3.584802 2.526235 1.342038 2.517818 3.778916 15 H 4.480969 3.538175 2.144190 2.827540 4.285042 16 H 3.956418 2.793120 2.139909 3.512235 4.626221 17 C 4.079941 3.795825 2.505118 1.335070 2.513631 18 H 4.738283 4.646093 3.498992 2.131080 2.794494 19 H 4.760178 4.284896 2.799004 2.130882 3.516260 6 7 8 9 10 6 C 0.000000 7 H 2.159519 0.000000 8 H 3.376132 2.504860 0.000000 9 H 2.169444 4.306687 4.854678 0.000000 10 H 1.080735 2.611037 4.345571 2.413204 0.000000 11 O 2.854448 3.167044 2.016908 3.682964 3.847957 12 O 3.201970 4.520135 4.529320 2.941181 3.679787 13 S 2.717770 4.073175 3.604716 2.442043 3.523189 14 C 4.110444 4.221743 2.694089 4.696693 5.084707 15 H 4.808187 5.150901 3.778157 5.041693 5.714072 16 H 4.752671 4.388581 2.505114 5.618003 5.737942 17 C 3.548452 5.022298 4.692080 2.719838 4.178804 18 H 3.938316 5.691858 5.620499 2.551587 4.359604 19 H 4.438984 5.630227 5.009842 3.801781 5.111821 11 12 13 14 15 11 O 0.000000 12 O 2.625694 0.000000 13 S 1.748888 1.450957 0.000000 14 C 3.439043 5.552439 4.170481 0.000000 15 H 4.358293 6.241161 4.812692 1.084136 0.000000 16 H 3.731273 6.129709 4.813306 1.080663 1.799094 17 C 4.250902 4.890016 3.660112 3.031570 2.836524 18 H 4.941242 5.044089 4.005786 4.107856 3.865283 19 H 4.860781 5.820303 4.500156 2.815122 2.247466 16 17 18 19 16 H 0.000000 17 C 4.111495 0.000000 18 H 5.187933 1.078123 0.000000 19 H 3.851508 1.082701 1.799978 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045066 -1.299885 -1.470771 2 6 0 0.408833 -1.476768 -0.029381 3 6 0 1.487443 -0.413711 0.257201 4 6 0 1.052850 0.955135 -0.138957 5 6 0 -0.368407 0.961677 -0.673289 6 6 0 -0.468541 -0.065796 -1.770751 7 1 0 -0.014139 -2.144761 -2.138101 8 1 0 0.737069 -2.508611 0.223597 9 1 0 -0.732513 1.949904 -1.013283 10 1 0 -0.863046 0.253701 -2.724835 11 8 0 -0.720783 -1.246836 0.815634 12 8 0 -2.751493 0.372635 0.431184 13 16 0 -1.339176 0.388241 0.763439 14 6 0 2.678888 -0.728647 0.788559 15 1 0 3.451187 -0.001702 1.013183 16 1 0 2.970805 -1.735023 1.052803 17 6 0 1.815286 2.048683 -0.066455 18 1 0 1.465587 3.038781 -0.310928 19 1 0 2.822370 2.045342 0.331052 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6015423 0.9790202 0.8683910 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 350.1646781134 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\jr3915\Desktop\TS lab\Alternative pathway\endo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.005451 -0.004307 -0.001525 Ang= 0.82 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) = -0.302940237772E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9991 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 0.002346991 0.005321544 -0.002870991 2 6 -0.000982685 -0.000002132 0.008824135 3 6 -0.000178397 0.006876776 0.001001679 4 6 -0.003787853 0.000295341 -0.001120879 5 6 -0.002426638 0.000309131 0.015671180 6 6 0.005182149 -0.001180281 -0.001996473 7 1 -0.001240864 -0.000484639 -0.000829039 8 1 0.000644533 -0.001758965 -0.001009001 9 1 0.002437136 0.001297297 0.001002207 10 1 -0.000864012 -0.001072072 0.000136348 11 8 0.010652173 -0.004274758 -0.000456773 12 8 -0.003200672 -0.003159764 0.000734579 13 16 -0.006123083 0.012136438 -0.011862476 14 6 -0.000769728 -0.011088422 -0.003534486 15 1 -0.001383254 -0.001670097 0.000001620 16 1 -0.000564810 -0.000688941 -0.000656948 17 6 0.002154913 0.001703701 -0.007824190 18 1 -0.000705978 -0.001507644 0.002949932 19 1 -0.001189921 -0.001052513 0.001839577 ------------------------------------------------------------------- Cartesian Forces: Max 0.015671180 RMS 0.004574119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014333493 RMS 0.002527689 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 DE= -1.81D-03 DEPred=-1.87D-03 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 2.65D-01 DXNew= 5.0454D+00 7.9445D-01 Trust test= 9.67D-01 RLast= 2.65D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00792 0.01088 0.01576 0.01692 0.01780 Eigenvalues --- 0.01978 0.02037 0.02132 0.02619 0.02966 Eigenvalues --- 0.04521 0.05577 0.06244 0.06936 0.08243 Eigenvalues --- 0.09225 0.09797 0.11586 0.12609 0.13346 Eigenvalues --- 0.15798 0.15901 0.15983 0.15999 0.16043 Eigenvalues --- 0.16160 0.16888 0.19261 0.21255 0.24202 Eigenvalues --- 0.24934 0.30567 0.32229 0.32576 0.32680 Eigenvalues --- 0.32816 0.33511 0.34349 0.34731 0.34942 Eigenvalues --- 0.35473 0.37016 0.38092 0.39959 0.41786 Eigenvalues --- 0.44836 0.49157 0.50074 0.57354 0.80029 Eigenvalues --- 0.93344 RFO step: Lambda=-3.86911344D-03 EMin= 7.91891293D-03 Quartic linear search produced a step of 0.01998. Iteration 1 RMS(Cart)= 0.04382074 RMS(Int)= 0.00236783 Iteration 2 RMS(Cart)= 0.00227898 RMS(Int)= 0.00091423 Iteration 3 RMS(Cart)= 0.00000824 RMS(Int)= 0.00091420 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00091420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87519 -0.00486 -0.00016 -0.01434 -0.01460 2.86059 R2 2.52990 0.00161 -0.00035 -0.00423 -0.00465 2.52525 R3 2.03539 0.00080 0.00001 0.00123 0.00124 2.03663 R4 2.91264 -0.00563 -0.00014 -0.01475 -0.01489 2.89775 R5 2.10128 -0.00165 -0.00007 -0.00575 -0.00582 2.09546 R6 2.70102 0.00091 0.00096 0.03286 0.03380 2.73482 R7 2.81534 -0.00310 -0.00013 -0.00966 -0.00982 2.80553 R8 2.53608 -0.01433 0.00034 -0.00237 -0.00203 2.53405 R9 2.86935 -0.00562 0.00030 -0.00835 -0.00807 2.86128 R10 2.52292 -0.00113 0.00005 0.00637 0.00642 2.52934 R11 2.84726 -0.00418 -0.00004 -0.01071 -0.01072 2.83654 R12 2.09134 0.00049 -0.00010 -0.01175 -0.01186 2.07948 R13 3.45123 0.01086 0.00003 0.03951 0.03963 3.49086 R14 2.04229 0.00115 -0.00008 -0.00094 -0.00102 2.04127 R15 3.30492 -0.01007 -0.00018 -0.02465 -0.02477 3.28015 R16 2.74191 0.00337 -0.00004 0.00512 0.00507 2.74699 R17 2.04872 -0.00172 -0.00011 -0.00674 -0.00685 2.04187 R18 2.04216 -0.00007 0.00016 0.00959 0.00976 2.05191 R19 2.03736 0.00093 0.00011 0.00802 0.00813 2.04549 R20 2.04601 -0.00076 -0.00009 -0.00399 -0.00408 2.04193 A1 1.99743 0.00026 0.00022 0.01459 0.01420 2.01163 A2 2.07968 -0.00016 -0.00008 -0.00944 -0.00923 2.07045 A3 2.20599 -0.00010 -0.00014 -0.00520 -0.00504 2.20095 A4 1.88045 0.00058 0.00039 0.02305 0.02332 1.90378 A5 1.99487 -0.00020 -0.00004 -0.00800 -0.00814 1.98673 A6 1.88137 0.00057 -0.00022 0.00147 0.00101 1.88238 A7 1.97267 0.00117 0.00015 0.01066 0.01076 1.98343 A8 1.90942 -0.00157 -0.00032 -0.03184 -0.03219 1.87723 A9 1.82148 -0.00073 -0.00003 0.00114 0.00150 1.82298 A10 1.96073 0.00122 0.00001 0.00100 0.00043 1.96116 A11 2.13299 -0.00089 -0.00004 -0.00690 -0.00667 2.12631 A12 2.18937 -0.00032 0.00004 0.00602 0.00633 2.19570 A13 1.95043 -0.00018 0.00000 0.00758 0.00697 1.95740 A14 2.17920 0.00187 0.00021 0.01060 0.01107 2.19026 A15 2.15332 -0.00169 -0.00021 -0.01845 -0.01838 2.13493 A16 1.89188 0.00160 0.00025 0.02501 0.02522 1.91710 A17 2.00415 -0.00075 -0.00031 -0.01048 -0.01114 1.99301 A18 1.79194 -0.00161 -0.00005 -0.00128 -0.00159 1.79035 A19 1.94260 0.00025 0.00021 0.02372 0.02365 1.96626 A20 1.90029 -0.00093 -0.00014 -0.03060 -0.03075 1.86954 A21 1.92536 0.00129 0.00002 -0.01013 -0.00968 1.91568 A22 2.03128 -0.00115 -0.00006 -0.00694 -0.00763 2.02365 A23 2.19666 0.00007 -0.00001 0.00106 0.00112 2.19778 A24 2.05521 0.00108 0.00008 0.00616 0.00632 2.06153 A25 1.99567 0.00257 -0.00008 0.00555 0.00349 1.99916 A26 1.70024 -0.00150 0.00009 0.00651 0.00508 1.70532 A27 1.91838 -0.00209 0.00033 -0.00654 -0.00604 1.91233 A28 1.91873 0.00057 0.00029 -0.00542 -0.00458 1.91414 A29 2.16170 -0.00073 0.00038 0.01160 0.01066 2.17235 A30 2.15936 -0.00072 -0.00011 -0.00867 -0.01009 2.14927 A31 1.96205 0.00146 -0.00011 -0.00179 -0.00322 1.95882 A32 2.15876 0.00012 -0.00018 -0.00237 -0.00734 2.15142 A33 2.15150 0.00022 0.00027 0.01670 0.01218 2.16367 A34 1.96903 0.00002 -0.00016 0.00079 -0.00417 1.96486 D1 -0.95777 0.00157 0.00063 0.04724 0.04791 -0.90986 D2 3.11731 -0.00030 0.00015 0.02063 0.02075 3.13806 D3 1.10118 0.00033 0.00035 0.02283 0.02287 1.12405 D4 2.19728 0.00172 0.00086 0.05137 0.05244 2.24973 D5 -0.01083 -0.00015 0.00037 0.02475 0.02528 0.01446 D6 -2.02695 0.00048 0.00058 0.02695 0.02741 -1.99955 D7 0.05097 -0.00007 -0.00060 -0.03800 -0.03831 0.01266 D8 -3.10074 0.00006 0.00003 -0.00476 -0.00440 -3.10514 D9 -3.10522 -0.00023 -0.00085 -0.04249 -0.04326 3.13471 D10 0.02625 -0.00009 -0.00022 -0.00926 -0.00934 0.01691 D11 0.87956 -0.00048 -0.00022 -0.00928 -0.00967 0.86989 D12 -2.24773 -0.00065 -0.00050 -0.01817 -0.01886 -2.26659 D13 3.10063 0.00057 0.00014 0.00592 0.00637 3.10700 D14 -0.02666 0.00040 -0.00014 -0.00297 -0.00282 -0.02948 D15 -1.16121 -0.00064 -0.00001 -0.00676 -0.00609 -1.16730 D16 1.99468 -0.00081 -0.00030 -0.01565 -0.01528 1.97941 D17 -1.13217 -0.00010 0.00052 0.07214 0.07293 -1.05925 D18 0.90802 0.00006 0.00069 0.08322 0.08386 0.99189 D19 3.02364 0.00023 0.00069 0.08009 0.08109 3.10473 D20 0.04084 -0.00060 -0.00030 -0.03363 -0.03370 0.00714 D21 -3.07770 -0.00043 -0.00029 -0.02047 -0.02053 -3.09822 D22 -3.11561 -0.00042 -0.00001 -0.02453 -0.02420 -3.13981 D23 0.04904 -0.00025 0.00001 -0.01137 -0.01103 0.03801 D24 -3.12682 -0.00055 0.00114 -0.11175 -0.11053 3.04583 D25 -0.00003 -0.00014 -0.00209 -0.00789 -0.00999 -0.01002 D26 0.03101 -0.00076 0.00082 -0.12178 -0.12094 -0.08993 D27 -3.12539 -0.00035 -0.00241 -0.01792 -0.02040 3.13740 D28 -0.92496 0.00081 0.00044 0.04141 0.04180 -0.88316 D29 -3.10928 -0.00025 0.00019 -0.00232 -0.00209 -3.11137 D30 1.08400 -0.00036 0.00036 0.01637 0.01637 1.10037 D31 2.19398 0.00069 0.00043 0.02892 0.02955 2.22353 D32 0.00966 -0.00036 0.00018 -0.01480 -0.01434 -0.00468 D33 -2.08025 -0.00047 0.00036 0.00389 0.00412 -2.07612 D34 -3.08506 -0.00284 0.00002 -0.17139 -0.17111 3.02702 D35 -0.04512 0.00189 -0.00165 0.02515 0.02343 -0.02169 D36 0.08218 -0.00268 0.00003 -0.15714 -0.15704 -0.07486 D37 3.12212 0.00205 -0.00164 0.03940 0.03750 -3.12357 D38 0.91382 -0.00089 0.00003 -0.00617 -0.00645 0.90737 D39 -2.21850 -0.00101 -0.00055 -0.03658 -0.03757 -2.25607 D40 3.13398 -0.00049 -0.00004 0.01581 0.01638 -3.13282 D41 0.00166 -0.00062 -0.00062 -0.01460 -0.01473 -0.01308 D42 -1.02314 0.00065 0.00004 -0.00212 -0.00149 -1.02463 D43 2.12772 0.00053 -0.00054 -0.03253 -0.03260 2.09512 D44 -1.17409 0.00033 0.00030 0.05541 0.05584 -1.11825 D45 3.11270 0.00102 -0.00016 0.06046 0.06047 -3.11001 D46 0.82876 0.00099 0.00050 0.07071 0.07117 0.89993 D47 -1.16762 0.00168 0.00004 0.07575 0.07579 -1.09183 D48 2.96527 0.00151 0.00068 0.07367 0.07463 3.03990 D49 0.96888 0.00220 0.00022 0.07871 0.07926 1.04814 D50 0.18605 -0.00093 -0.00067 -0.09485 -0.09519 0.09086 D51 2.18216 -0.00376 -0.00018 -0.10078 -0.10098 2.08118 Item Value Threshold Converged? Maximum Force 0.014333 0.000450 NO RMS Force 0.002528 0.000300 NO Maximum Displacement 0.210826 0.001800 NO RMS Displacement 0.043616 0.001200 NO Predicted change in Energy=-2.288150D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868858 -0.437826 -0.531404 2 6 0 -2.343536 0.758826 -1.295296 3 6 0 -1.004993 1.193804 -0.686619 4 6 0 -0.062359 0.058296 -0.524874 5 6 0 -0.653573 -1.248152 -1.010917 6 6 0 -2.009267 -1.452471 -0.399818 7 1 0 -3.881385 -0.411453 -0.163154 8 1 0 -3.076785 1.584851 -1.393394 9 1 0 0.006529 -2.118626 -0.878807 10 1 0 -2.213092 -2.397259 0.082523 11 8 0 -2.088242 0.339024 -2.656542 12 8 0 -1.524433 -2.091593 -3.430533 13 16 0 -0.911660 -0.927662 -2.811786 14 6 0 -0.762783 2.468686 -0.348698 15 1 0 0.128631 2.807933 0.159035 16 1 0 -1.484373 3.267665 -0.489972 17 6 0 1.157204 0.132515 0.021616 18 1 0 1.774719 -0.735059 0.215609 19 1 0 1.598374 1.046866 0.391621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513761 0.000000 3 C 2.481996 1.533425 0.000000 4 C 2.850020 2.507600 1.484621 0.000000 5 C 2.407083 2.639092 2.488336 1.514127 0.000000 6 C 1.336307 2.409035 2.844924 2.467490 1.501031 7 H 1.077736 2.239706 3.335341 3.864772 3.440572 8 H 2.208502 1.108871 2.223683 3.488761 3.747552 9 H 3.348676 3.738449 3.468762 2.206583 1.100415 10 H 2.155531 3.446197 3.866112 3.320291 2.224446 11 O 2.393548 1.447204 2.405136 2.954153 2.699164 12 O 3.598246 3.654457 4.311928 3.899043 2.706350 13 S 3.044783 2.682210 3.004274 2.631234 1.847282 14 C 3.593987 2.513652 1.340962 2.516269 3.776949 15 H 4.471756 3.524986 2.146077 2.839843 4.293304 16 H 3.955904 2.771458 2.137609 3.510468 4.621062 17 C 4.103693 3.792322 2.510584 1.338467 2.500256 18 H 4.712662 4.634064 3.501618 2.133678 2.768435 19 H 4.797129 4.297361 2.821650 2.138988 3.507918 6 7 8 9 10 6 C 0.000000 7 H 2.155123 0.000000 8 H 3.369289 2.479133 0.000000 9 H 2.176379 4.306097 4.846376 0.000000 10 H 1.080196 2.605184 4.333762 2.434853 0.000000 11 O 2.882446 3.161576 2.030971 3.686252 3.873669 12 O 3.135088 4.365073 4.480622 2.975883 3.592944 13 S 2.701436 4.012604 3.607259 2.449056 3.497209 14 C 4.114827 4.249154 2.688337 4.681484 5.095760 15 H 4.799371 5.152522 3.765721 5.036171 5.708200 16 H 4.750086 4.403225 2.486726 5.602331 5.740222 17 C 3.565995 5.071235 4.694485 2.683738 4.214541 18 H 3.900253 5.678001 5.613195 2.497699 4.322413 19 H 4.459611 5.697563 5.033171 3.764081 5.146340 11 12 13 14 15 11 O 0.000000 12 O 2.612440 0.000000 13 S 1.735782 1.453642 0.000000 14 C 3.408584 5.556434 4.198112 0.000000 15 H 4.351725 6.294678 4.884941 1.080509 0.000000 16 H 3.692644 6.113113 4.829035 1.085826 1.798428 17 C 4.212849 4.904606 3.665015 3.046503 2.869619 18 H 4.932076 5.100876 4.052018 4.125693 3.907122 19 H 4.835647 5.848992 4.523367 2.853893 2.305558 16 17 18 19 16 H 0.000000 17 C 4.131443 0.000000 18 H 5.209733 1.082424 0.000000 19 H 3.900318 1.080543 1.799260 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117642 -1.255580 -1.474652 2 6 0 0.401343 -1.469351 -0.068796 3 6 0 1.495134 -0.435384 0.224328 4 6 0 1.070094 0.947066 -0.110742 5 6 0 -0.343791 0.994650 -0.650414 6 6 0 -0.500578 -0.006923 -1.757374 7 1 0 -0.163741 -2.100503 -2.142105 8 1 0 0.708947 -2.513791 0.141250 9 1 0 -0.682954 2.001151 -0.938228 10 1 0 -0.924926 0.329557 -2.692004 11 8 0 -0.689872 -1.222715 0.849255 12 8 0 -2.744717 0.328407 0.405996 13 16 0 -1.341120 0.384770 0.779912 14 6 0 2.688768 -0.790291 0.721781 15 1 0 3.517736 -0.112173 0.864845 16 1 0 2.953053 -1.817254 0.955273 17 6 0 1.832512 2.041949 -0.003769 18 1 0 1.522278 3.018046 -0.353955 19 1 0 2.849198 2.036302 0.362145 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6170367 0.9785741 0.8676205 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 350.3827532543 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\jr3915\Desktop\TS lab\Alternative pathway\endo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 -0.011183 -0.005662 0.004467 Ang= -1.52 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) = -0.318207097970E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9991 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 -0.001785470 0.006949479 -0.000225187 2 6 0.000319961 -0.001899509 -0.003161280 3 6 0.002048334 0.008664025 -0.000278245 4 6 0.001732744 -0.000990391 0.002612755 5 6 -0.002464421 0.001905650 0.007327907 6 6 0.006970487 -0.003592020 -0.002311978 7 1 -0.001463731 -0.000436620 0.000001618 8 1 0.000537999 -0.000401294 -0.001980743 9 1 0.002622916 -0.001672444 0.001556868 10 1 -0.000756818 -0.001418086 0.000627452 11 8 0.006491901 -0.003061332 0.006321598 12 8 -0.001499416 -0.001622046 0.002011597 13 16 -0.005289220 0.009406139 -0.009454379 14 6 -0.005926315 -0.008823918 0.002870737 15 1 0.001833407 -0.000962698 -0.003228849 16 1 0.001384015 -0.001751590 -0.001047317 17 6 -0.005309369 -0.001850498 0.003154253 18 1 0.000809543 0.001185734 -0.003217473 19 1 -0.000256547 0.000371419 -0.001579335 ------------------------------------------------------------------- Cartesian Forces: Max 0.009454379 RMS 0.003775135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011813079 RMS 0.002151122 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 15 DE= -1.53D-03 DEPred=-2.29D-03 R= 6.67D-01 TightC=F SS= 1.41D+00 RLast= 4.26D-01 DXNew= 5.0454D+00 1.2766D+00 Trust test= 6.67D-01 RLast= 4.26D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00784 0.00853 0.01633 0.01709 0.01931 Eigenvalues --- 0.02034 0.02133 0.02545 0.02909 0.03188 Eigenvalues --- 0.04099 0.05391 0.06110 0.07258 0.08285 Eigenvalues --- 0.09243 0.09756 0.11753 0.12846 0.13329 Eigenvalues --- 0.15821 0.15948 0.15976 0.15999 0.16039 Eigenvalues --- 0.16186 0.17015 0.19299 0.21405 0.24153 Eigenvalues --- 0.24976 0.30529 0.32227 0.32574 0.32681 Eigenvalues --- 0.32798 0.33960 0.34434 0.34652 0.35136 Eigenvalues --- 0.35445 0.37048 0.37937 0.40120 0.41600 Eigenvalues --- 0.44700 0.49365 0.52540 0.59444 0.78123 Eigenvalues --- 0.88254 RFO step: Lambda=-2.94041220D-03 EMin= 7.84236414D-03 Quartic linear search produced a step of -0.17209. Iteration 1 RMS(Cart)= 0.04333247 RMS(Int)= 0.00206737 Iteration 2 RMS(Cart)= 0.00210916 RMS(Int)= 0.00080308 Iteration 3 RMS(Cart)= 0.00000459 RMS(Int)= 0.00080307 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86059 -0.00200 0.00251 -0.01586 -0.01338 2.84721 R2 2.52525 0.00551 0.00080 0.00874 0.00960 2.53485 R3 2.03663 0.00137 -0.00021 0.00366 0.00345 2.04007 R4 2.89775 -0.00217 0.00256 -0.01676 -0.01422 2.88353 R5 2.09546 -0.00048 0.00100 -0.00596 -0.00496 2.09050 R6 2.73482 -0.00511 -0.00582 0.01248 0.00670 2.74152 R7 2.80553 -0.00153 0.00169 -0.00996 -0.00847 2.79705 R8 2.53405 -0.01181 0.00035 -0.02426 -0.02391 2.51015 R9 2.86128 -0.00304 0.00139 -0.02077 -0.01950 2.84178 R10 2.52934 -0.00502 -0.00110 -0.00590 -0.00700 2.52233 R11 2.83654 -0.00299 0.00184 -0.01717 -0.01524 2.82130 R12 2.07948 0.00308 0.00204 -0.00404 -0.00200 2.07748 R13 3.49086 0.00669 -0.00682 0.04448 0.03770 3.52856 R14 2.04127 0.00166 0.00018 0.00294 0.00311 2.04439 R15 3.28015 -0.00721 0.00426 -0.03175 -0.02734 3.25281 R16 2.74699 0.00107 -0.00087 0.00822 0.00735 2.75434 R17 2.04187 -0.00031 0.00118 -0.00613 -0.00495 2.03692 R18 2.05191 -0.00207 -0.00168 0.00461 0.00293 2.05484 R19 2.04549 -0.00107 -0.00140 0.00514 0.00375 2.04923 R20 2.04193 -0.00033 0.00070 -0.00432 -0.00362 2.03831 A1 2.01163 -0.00101 -0.00244 0.00879 0.00607 2.01770 A2 2.07045 0.00073 0.00159 -0.00555 -0.00390 2.06655 A3 2.20095 0.00026 0.00087 -0.00355 -0.00263 2.19833 A4 1.90378 -0.00013 -0.00401 0.01500 0.01112 1.91489 A5 1.98673 0.00022 0.00140 -0.00126 0.00012 1.98685 A6 1.88238 0.00048 -0.00017 0.00661 0.00602 1.88839 A7 1.98343 0.00075 -0.00185 0.01479 0.01263 1.99606 A8 1.87723 -0.00062 0.00554 -0.03145 -0.02580 1.85143 A9 1.82298 -0.00078 -0.00026 -0.00755 -0.00752 1.81547 A10 1.96116 0.00090 -0.00007 0.00072 0.00052 1.96168 A11 2.12631 0.00064 0.00115 -0.00406 -0.00293 2.12339 A12 2.19570 -0.00154 -0.00109 0.00344 0.00233 2.19803 A13 1.95740 0.00002 -0.00120 0.00716 0.00578 1.96318 A14 2.19026 -0.00077 -0.00190 0.00851 0.00665 2.19691 A15 2.13493 0.00079 0.00316 -0.01524 -0.01203 2.12290 A16 1.91710 0.00080 -0.00434 0.02130 0.01710 1.93420 A17 1.99301 -0.00028 0.00192 -0.01083 -0.00907 1.98394 A18 1.79035 -0.00104 0.00027 0.00329 0.00339 1.79375 A19 1.96626 -0.00031 -0.00407 0.01893 0.01477 1.98102 A20 1.86954 -0.00091 0.00529 -0.03023 -0.02502 1.84452 A21 1.91568 0.00166 0.00167 -0.00625 -0.00430 1.91138 A22 2.02365 -0.00070 0.00131 -0.00788 -0.00674 2.01691 A23 2.19778 -0.00006 -0.00019 -0.00129 -0.00149 2.19628 A24 2.06153 0.00076 -0.00109 0.00856 0.00747 2.06899 A25 1.99916 0.00342 -0.00060 0.01202 0.01054 2.00970 A26 1.70532 -0.00122 -0.00087 -0.00205 -0.00380 1.70152 A27 1.91233 -0.00294 0.00104 -0.02665 -0.02559 1.88674 A28 1.91414 0.00107 0.00079 -0.01052 -0.00991 1.90423 A29 2.17235 -0.00150 -0.00183 0.00428 0.00042 2.17277 A30 2.14927 0.00020 0.00174 -0.00340 -0.00370 2.14557 A31 1.95882 0.00154 0.00055 0.00661 0.00513 1.96396 A32 2.15142 0.00076 0.00126 0.00025 -0.00262 2.14879 A33 2.16367 -0.00107 -0.00210 0.00800 0.00177 2.16544 A34 1.96486 0.00059 0.00072 0.00332 -0.00012 1.96473 D1 -0.90986 0.00016 -0.00825 0.03650 0.02816 -0.88170 D2 3.13806 -0.00092 -0.00357 0.00510 0.00144 3.13949 D3 1.12405 -0.00039 -0.00394 0.01086 0.00677 1.13082 D4 2.24973 0.00083 -0.00903 0.05438 0.04537 2.29510 D5 0.01446 -0.00025 -0.00435 0.02297 0.01865 0.03311 D6 -1.99955 0.00029 -0.00472 0.02873 0.02399 -1.97556 D7 0.01266 0.00056 0.00659 -0.02730 -0.02056 -0.00790 D8 -3.10514 0.00064 0.00076 0.00371 0.00460 -3.10053 D9 3.13471 -0.00017 0.00744 -0.04672 -0.03927 3.09544 D10 0.01691 -0.00009 0.00161 -0.01572 -0.01411 0.00280 D11 0.86989 0.00053 0.00166 -0.00419 -0.00259 0.86730 D12 -2.26659 -0.00017 0.00325 -0.02387 -0.02076 -2.28735 D13 3.10700 0.00131 -0.00110 0.01815 0.01727 3.12428 D14 -0.02948 0.00061 0.00048 -0.00153 -0.00089 -0.03037 D15 -1.16730 0.00037 0.00105 -0.00275 -0.00132 -1.16862 D16 1.97941 -0.00032 0.00263 -0.02243 -0.01949 1.95992 D17 -1.05925 -0.00056 -0.01255 0.07494 0.06268 -0.99657 D18 0.99189 -0.00079 -0.01443 0.07942 0.06520 1.05709 D19 3.10473 -0.00064 -0.01395 0.07714 0.06358 -3.11487 D20 0.00714 -0.00018 0.00580 -0.02942 -0.02351 -0.01637 D21 -3.09822 -0.00125 0.00353 -0.04232 -0.03896 -3.13718 D22 -3.13981 0.00056 0.00416 -0.00883 -0.00443 3.13895 D23 0.03801 -0.00052 0.00190 -0.02174 -0.01988 0.01813 D24 3.04583 0.00332 0.01902 0.05316 0.07220 3.11803 D25 -0.01002 -0.00055 0.00172 -0.06400 -0.06219 -0.07221 D26 -0.08993 0.00252 0.02081 0.03074 0.05146 -0.03847 D27 3.13740 -0.00135 0.00351 -0.08642 -0.08293 3.05447 D28 -0.88316 -0.00048 -0.00719 0.03288 0.02557 -0.85759 D29 -3.11137 -0.00051 0.00036 -0.00217 -0.00191 -3.11328 D30 1.10037 -0.00170 -0.00282 0.00870 0.00563 1.10600 D31 2.22353 0.00052 -0.00509 0.04586 0.04070 2.26423 D32 -0.00468 0.00049 0.00247 0.01081 0.01322 0.00854 D33 -2.07612 -0.00070 -0.00071 0.02168 0.02076 -2.05537 D34 3.02702 0.00343 0.02945 0.05269 0.08202 3.10904 D35 -0.02169 -0.00058 -0.00403 -0.11300 -0.11682 -0.13851 D36 -0.07486 0.00227 0.02703 0.03805 0.06486 -0.01001 D37 -3.12357 -0.00173 -0.00645 -0.12764 -0.13398 3.02563 D38 0.90737 -0.00031 0.00111 -0.00639 -0.00534 0.90204 D39 -2.25607 -0.00039 0.00647 -0.03498 -0.02867 -2.28473 D40 -3.13282 -0.00028 -0.00282 0.01156 0.00892 -3.12391 D41 -0.01308 -0.00035 0.00254 -0.01703 -0.01441 -0.02749 D42 -1.02463 0.00099 0.00026 -0.00494 -0.00435 -1.02898 D43 2.09512 0.00091 0.00561 -0.03353 -0.02768 2.06743 D44 -1.11825 0.00065 -0.00961 0.05930 0.04949 -1.06876 D45 -3.11001 0.00092 -0.01041 0.08004 0.06953 -3.04049 D46 0.89993 0.00071 -0.01225 0.07265 0.06019 0.96012 D47 -1.09183 0.00098 -0.01304 0.09339 0.08022 -1.01161 D48 3.03990 0.00076 -0.01284 0.07314 0.06025 3.10015 D49 1.04814 0.00103 -0.01364 0.09388 0.08028 1.12842 D50 0.09086 -0.00020 0.01638 -0.09575 -0.07931 0.01155 D51 2.08118 -0.00367 0.01738 -0.12938 -0.11207 1.96911 Item Value Threshold Converged? Maximum Force 0.011813 0.000450 NO RMS Force 0.002151 0.000300 NO Maximum Displacement 0.173950 0.001800 NO RMS Displacement 0.043411 0.001200 NO Predicted change in Energy=-1.779347D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.875428 -0.446664 -0.562766 2 6 0 -2.335250 0.762529 -1.281194 3 6 0 -1.015594 1.191505 -0.646490 4 6 0 -0.071988 0.062040 -0.489257 5 6 0 -0.648508 -1.240363 -0.971752 6 6 0 -2.011457 -1.460317 -0.403470 7 1 0 -3.910235 -0.441533 -0.255204 8 1 0 -3.072158 1.579256 -1.398256 9 1 0 0.025972 -2.098129 -0.837960 10 1 0 -2.232937 -2.415440 0.053771 11 8 0 -2.019170 0.376468 -2.643446 12 8 0 -1.596163 -2.080983 -3.358704 13 16 0 -0.906056 -0.927786 -2.794533 14 6 0 -0.783672 2.454310 -0.305980 15 1 0 0.121755 2.803570 0.163132 16 1 0 -1.482325 3.260846 -0.515188 17 6 0 1.152410 0.133255 0.037396 18 1 0 1.796682 -0.730645 0.157919 19 1 0 1.644241 1.056446 0.300573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506678 0.000000 3 C 2.479836 1.525897 0.000000 4 C 2.850168 2.498040 1.480136 0.000000 5 C 2.399250 2.636746 2.480832 1.503806 0.000000 6 C 1.341385 2.411697 2.843054 2.467077 1.492967 7 H 1.079559 2.232263 3.346471 3.878209 3.433720 8 H 2.200249 1.106246 2.223726 3.482706 3.742491 9 H 3.349804 3.735664 3.455895 2.190324 1.099357 10 H 2.160785 3.448490 3.870703 3.332040 2.223268 11 O 2.395820 1.450751 2.378925 2.920773 2.699522 12 O 3.482066 3.598312 4.289794 3.892221 2.702263 13 S 3.015077 2.681408 3.019516 2.643808 1.867234 14 C 3.585670 2.494106 1.328312 2.502606 3.756612 15 H 4.480408 3.505539 2.132558 2.824736 4.270207 16 H 3.960887 2.748788 2.125382 3.496009 4.600498 17 C 4.113390 3.781328 2.507555 1.334760 2.479620 18 H 4.735889 4.623146 3.500090 2.130520 2.741337 19 H 4.840672 4.292404 2.826640 2.134975 3.485806 6 7 8 9 10 6 C 0.000000 7 H 2.159922 0.000000 8 H 3.369524 2.468305 0.000000 9 H 2.178692 4.310179 4.841023 0.000000 10 H 1.081843 2.608659 4.332467 2.449192 0.000000 11 O 2.896779 3.154197 2.026323 3.683207 3.887857 12 O 3.048130 4.204097 4.406730 2.997627 3.487453 13 S 2.687504 3.963549 3.595393 2.463038 3.476573 14 C 4.103811 4.261911 2.682528 4.654377 5.093550 15 H 4.801287 5.192557 3.760047 5.003800 5.726657 16 H 4.752035 4.435082 2.476917 5.576535 5.753899 17 C 3.569858 5.103565 4.690308 2.648431 4.237534 18 H 3.917844 5.729150 5.609183 2.448918 4.368891 19 H 4.493762 5.779710 5.040216 3.723761 5.210318 11 12 13 14 15 11 O 0.000000 12 O 2.594146 0.000000 13 S 1.721316 1.457532 0.000000 14 C 3.362682 5.527038 4.200767 0.000000 15 H 4.283837 6.262062 4.871057 1.077890 0.000000 16 H 3.624544 6.052575 4.803346 1.087375 1.800636 17 C 4.159926 4.898060 3.658266 3.041976 2.865073 18 H 4.861489 5.069659 4.007572 4.125211 3.911021 19 H 4.748705 5.808097 4.474469 2.866478 2.321486 16 17 18 19 16 H 0.000000 17 C 4.126621 0.000000 18 H 5.209315 1.084406 0.000000 19 H 3.911555 1.078629 1.799245 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189421 -1.246383 -1.453665 2 6 0 0.387234 -1.464913 -0.078968 3 6 0 1.500829 -0.454053 0.178774 4 6 0 1.086770 0.932594 -0.131980 5 6 0 -0.323589 1.009604 -0.648110 6 6 0 -0.544279 0.015208 -1.739633 7 1 0 -0.312302 -2.101612 -2.100914 8 1 0 0.667641 -2.515126 0.126472 9 1 0 -0.642025 2.028206 -0.911995 10 1 0 -1.005681 0.350526 -2.658901 11 8 0 -0.647714 -1.180157 0.896981 12 8 0 -2.718580 0.293667 0.378379 13 16 0 -1.328002 0.398191 0.802370 14 6 0 2.686965 -0.827359 0.645823 15 1 0 3.511341 -0.156302 0.824522 16 1 0 2.913934 -1.851541 0.932041 17 6 0 1.847889 2.022220 -0.009512 18 1 0 1.507381 3.016044 -0.278409 19 1 0 2.823707 2.029152 0.450023 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6335835 0.9865351 0.8747106 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 351.2586747874 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\jr3915\Desktop\TS lab\Alternative pathway\endo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.001845 -0.007065 0.003871 Ang= -0.95 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) = -0.326272059230E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9991 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 -0.001740107 0.000374692 0.001990508 2 6 -0.001167875 -0.002422639 -0.006104960 3 6 -0.000420658 -0.002558883 -0.000818890 4 6 0.000406003 -0.001099998 0.004740581 5 6 -0.001594002 -0.001652821 0.000674860 6 6 -0.000012470 -0.000549754 -0.001877426 7 1 -0.000426323 -0.000545826 0.000760604 8 1 -0.000138788 0.001185610 -0.001494908 9 1 0.001854820 -0.002970866 0.001377459 10 1 -0.000604429 -0.000438891 0.000580381 11 8 0.004035428 -0.002636680 0.003980021 12 8 0.001143157 0.000069929 0.001430682 13 16 -0.006186446 0.004174804 -0.005245754 14 6 -0.000047556 0.008924062 -0.001789564 15 1 0.001688199 -0.000206272 0.000700504 16 1 0.000336203 -0.001700158 0.002804866 17 6 0.005845498 0.000038229 -0.006872932 18 1 -0.001206085 0.001392711 0.001055495 19 1 -0.001764568 0.000622750 0.004108474 ------------------------------------------------------------------- Cartesian Forces: Max 0.008924062 RMS 0.002782337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007456552 RMS 0.001585501 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -8.06D-04 DEPred=-1.78D-03 R= 4.53D-01 Trust test= 4.53D-01 RLast= 3.77D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00790 0.01206 0.01634 0.01708 0.01854 Eigenvalues --- 0.02044 0.02134 0.02512 0.02814 0.04071 Eigenvalues --- 0.04614 0.05338 0.06034 0.06825 0.08299 Eigenvalues --- 0.09385 0.09771 0.11738 0.13040 0.13398 Eigenvalues --- 0.15806 0.15860 0.15963 0.15999 0.16029 Eigenvalues --- 0.16138 0.16774 0.19306 0.21478 0.24470 Eigenvalues --- 0.24985 0.30536 0.32288 0.32576 0.32684 Eigenvalues --- 0.32784 0.33778 0.34476 0.34646 0.34929 Eigenvalues --- 0.35392 0.37053 0.38108 0.40004 0.42037 Eigenvalues --- 0.45049 0.49304 0.51548 0.59587 0.75770 Eigenvalues --- 0.88794 RFO step: Lambda=-1.13163827D-03 EMin= 7.89942943D-03 Quartic linear search produced a step of -0.32517. Iteration 1 RMS(Cart)= 0.02295367 RMS(Int)= 0.00077764 Iteration 2 RMS(Cart)= 0.00076048 RMS(Int)= 0.00017082 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00017082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84721 0.00215 0.00435 0.00273 0.00710 2.85431 R2 2.53485 0.00113 -0.00312 0.00394 0.00082 2.53567 R3 2.04007 0.00062 -0.00112 0.00190 0.00078 2.04085 R4 2.88353 0.00343 0.00463 0.00438 0.00900 2.89253 R5 2.09050 0.00113 0.00161 0.00240 0.00401 2.09451 R6 2.74152 -0.00281 -0.00218 -0.00898 -0.01118 2.73034 R7 2.79705 0.00199 0.00276 0.00237 0.00520 2.80225 R8 2.51015 0.00746 0.00777 0.00313 0.01090 2.52105 R9 2.84178 0.00415 0.00634 0.00317 0.00957 2.85135 R10 2.52233 0.00207 0.00228 -0.00189 0.00038 2.52272 R11 2.82130 0.00127 0.00495 -0.00039 0.00455 2.82585 R12 2.07748 0.00362 0.00065 0.00655 0.00720 2.08469 R13 3.52856 0.00346 -0.01226 0.01889 0.00662 3.53518 R14 2.04439 0.00076 -0.00101 0.00165 0.00063 2.04502 R15 3.25281 -0.00403 0.00889 -0.01038 -0.00157 3.25125 R16 2.75434 -0.00115 -0.00239 -0.00532 -0.00771 2.74662 R17 2.03692 0.00166 0.00161 0.00328 0.00489 2.04180 R18 2.05484 -0.00202 -0.00095 -0.00627 -0.00722 2.04762 R19 2.04923 -0.00171 -0.00122 -0.00499 -0.00620 2.04303 R20 2.03831 0.00073 0.00118 0.00127 0.00244 2.04076 A1 2.01770 -0.00072 -0.00198 -0.00167 -0.00355 2.01415 A2 2.06655 0.00112 0.00127 0.00422 0.00547 2.07201 A3 2.19833 -0.00042 0.00085 -0.00276 -0.00193 2.19639 A4 1.91489 0.00038 -0.00362 -0.00272 -0.00641 1.90848 A5 1.98685 0.00046 -0.00004 0.00605 0.00603 1.99287 A6 1.88839 -0.00047 -0.00196 0.00342 0.00162 1.89002 A7 1.99606 -0.00067 -0.00411 -0.00033 -0.00431 1.99175 A8 1.85143 0.00035 0.00839 -0.00232 0.00606 1.85749 A9 1.81547 -0.00009 0.00244 -0.00448 -0.00216 1.81330 A10 1.96168 -0.00046 -0.00017 -0.00153 -0.00165 1.96003 A11 2.12339 0.00195 0.00095 0.00651 0.00746 2.13085 A12 2.19803 -0.00150 -0.00076 -0.00509 -0.00584 2.19219 A13 1.96318 -0.00064 -0.00188 0.00269 0.00089 1.96407 A14 2.19691 -0.00263 -0.00216 -0.01101 -0.01321 2.18370 A15 2.12290 0.00328 0.00391 0.00857 0.01244 2.13534 A16 1.93420 0.00029 -0.00556 0.00136 -0.00425 1.92995 A17 1.98394 -0.00023 0.00295 0.00112 0.00412 1.98806 A18 1.79375 0.00010 -0.00110 0.00642 0.00537 1.79911 A19 1.98102 -0.00011 -0.00480 0.00411 -0.00063 1.98039 A20 1.84452 -0.00135 0.00814 -0.01517 -0.00699 1.83753 A21 1.91138 0.00128 0.00140 0.00100 0.00224 1.91362 A22 2.01691 0.00048 0.00219 0.00310 0.00534 2.02225 A23 2.19628 -0.00080 0.00049 -0.00324 -0.00278 2.19351 A24 2.06899 0.00033 -0.00243 0.00037 -0.00208 2.06692 A25 2.00970 0.00249 -0.00343 0.01042 0.00738 2.01708 A26 1.70152 -0.00036 0.00124 -0.00380 -0.00219 1.69933 A27 1.88674 -0.00142 0.00832 -0.01481 -0.00649 1.88025 A28 1.90423 0.00103 0.00322 0.00074 0.00399 1.90822 A29 2.17277 -0.00127 -0.00014 -0.00742 -0.00687 2.16590 A30 2.14557 0.00099 0.00120 0.00326 0.00515 2.15072 A31 1.96396 0.00036 -0.00167 0.00323 0.00225 1.96621 A32 2.14879 0.00095 0.00085 0.00470 0.00611 2.15491 A33 2.16544 -0.00075 -0.00058 -0.00508 -0.00509 2.16035 A34 1.96473 0.00017 0.00004 0.00251 0.00311 1.96785 D1 -0.88170 -0.00105 -0.00916 -0.00566 -0.01477 -0.89647 D2 3.13949 -0.00084 -0.00047 -0.00787 -0.00828 3.13122 D3 1.13082 -0.00069 -0.00220 -0.00799 -0.01011 1.12072 D4 2.29510 -0.00048 -0.01475 0.00056 -0.01420 2.28090 D5 0.03311 -0.00027 -0.00607 -0.00164 -0.00770 0.02540 D6 -1.97556 -0.00012 -0.00780 -0.00176 -0.00953 -1.98510 D7 -0.00790 0.00049 0.00668 0.00482 0.01145 0.00356 D8 -3.10053 0.00043 -0.00150 -0.00082 -0.00238 -3.10291 D9 3.09544 -0.00009 0.01277 -0.00178 0.01100 3.10644 D10 0.00280 -0.00015 0.00459 -0.00742 -0.00283 -0.00003 D11 0.86730 0.00062 0.00084 0.00902 0.00988 0.87717 D12 -2.28735 0.00036 0.00675 0.00086 0.00765 -2.27970 D13 3.12428 0.00103 -0.00562 0.01470 0.00900 3.13328 D14 -0.03037 0.00076 0.00029 0.00654 0.00678 -0.02359 D15 -1.16862 0.00080 0.00043 0.00764 0.00791 -1.16071 D16 1.95992 0.00053 0.00634 -0.00052 0.00569 1.96560 D17 -0.99657 0.00005 -0.02038 0.02439 0.00392 -0.99265 D18 1.05709 0.00044 -0.02120 0.02171 0.00043 1.05752 D19 -3.11487 -0.00020 -0.02068 0.01808 -0.00273 -3.11760 D20 -0.01637 -0.00008 0.00764 -0.01130 -0.00371 -0.02008 D21 -3.13718 -0.00052 0.01267 -0.02493 -0.01215 3.13385 D22 3.13895 0.00017 0.00144 -0.00283 -0.00151 3.13744 D23 0.01813 -0.00027 0.00646 -0.01645 -0.00995 0.00819 D24 3.11803 0.00016 -0.02348 0.06925 0.04576 -3.11939 D25 -0.07221 0.00237 0.02022 0.04369 0.06388 -0.00833 D26 -0.03847 -0.00013 -0.01673 0.05998 0.04328 0.00481 D27 3.05447 0.00208 0.02697 0.03441 0.06139 3.11587 D28 -0.85759 -0.00006 -0.00832 0.01093 0.00263 -0.85496 D29 -3.11328 0.00004 0.00062 0.00310 0.00374 -3.10954 D30 1.10600 -0.00144 -0.00183 -0.00263 -0.00437 1.10163 D31 2.26423 0.00029 -0.01324 0.02363 0.01045 2.27468 D32 0.00854 0.00039 -0.00430 0.01580 0.01156 0.02010 D33 -2.05537 -0.00110 -0.00675 0.01008 0.00345 -2.05192 D34 3.10904 -0.00081 -0.02667 0.03817 0.01147 3.12051 D35 -0.13851 0.00395 0.03799 0.06495 0.10291 -0.03560 D36 -0.01001 -0.00124 -0.02109 0.02348 0.00242 -0.00759 D37 3.02563 0.00352 0.04357 0.05026 0.09385 3.11949 D38 0.90204 0.00009 0.00173 -0.00744 -0.00567 0.89636 D39 -2.28473 0.00012 0.00932 -0.00235 0.00706 -2.27767 D40 -3.12391 -0.00007 -0.00290 -0.00122 -0.00422 -3.12813 D41 -0.02749 -0.00004 0.00469 0.00386 0.00851 -0.01898 D42 -1.02898 0.00055 0.00142 -0.00771 -0.00646 -1.03544 D43 2.06743 0.00057 0.00900 -0.00262 0.00628 2.07371 D44 -1.06876 0.00033 -0.01609 0.02281 0.00679 -1.06197 D45 -3.04049 -0.00025 -0.02261 0.02773 0.00515 -3.03533 D46 0.96012 0.00016 -0.01957 0.02111 0.00160 0.96172 D47 -1.01161 -0.00042 -0.02609 0.02603 -0.00004 -1.01165 D48 3.10015 -0.00007 -0.01959 0.01749 -0.00210 3.09805 D49 1.12842 -0.00065 -0.02611 0.02241 -0.00373 1.12469 D50 0.01155 -0.00030 0.02579 -0.02969 -0.00395 0.00760 D51 1.96911 -0.00171 0.03644 -0.04733 -0.01088 1.95823 Item Value Threshold Converged? Maximum Force 0.007457 0.000450 NO RMS Force 0.001586 0.000300 NO Maximum Displacement 0.116442 0.001800 NO RMS Displacement 0.022853 0.001200 NO Predicted change in Energy=-8.325136D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.876922 -0.444955 -0.563884 2 6 0 -2.334573 0.760795 -1.294256 3 6 0 -1.013344 1.190760 -0.652067 4 6 0 -0.069221 0.058115 -0.494889 5 6 0 -0.647787 -1.248435 -0.979534 6 6 0 -2.014296 -1.461276 -0.410771 7 1 0 -3.908596 -0.437564 -0.244624 8 1 0 -3.066679 1.583637 -1.418478 9 1 0 0.024166 -2.112715 -0.843591 10 1 0 -2.236219 -2.412884 0.054311 11 8 0 -2.021524 0.367480 -2.648820 12 8 0 -1.610776 -2.095589 -3.350875 13 16 0 -0.915931 -0.941431 -2.805323 14 6 0 -0.772657 2.456321 -0.305371 15 1 0 0.154399 2.798912 0.131236 16 1 0 -1.483534 3.259516 -0.459065 17 6 0 1.156493 0.146781 0.026543 18 1 0 1.816412 -0.701216 0.145857 19 1 0 1.600712 1.072114 0.362192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510437 0.000000 3 C 2.481182 1.530661 0.000000 4 C 2.853248 2.502912 1.482888 0.000000 5 C 2.405699 2.642216 2.488079 1.508871 0.000000 6 C 1.341818 2.412617 2.844895 2.469603 1.495373 7 H 1.079969 2.239495 3.346630 3.879321 3.439547 8 H 2.209417 1.108367 2.226640 3.487834 3.750245 9 H 3.357971 3.744838 3.467861 2.200641 1.103169 10 H 2.159956 3.449717 3.870484 3.332167 2.224387 11 O 2.395562 1.444833 2.383536 2.923459 2.699046 12 O 3.477792 3.593396 4.294250 3.895059 2.695974 13 S 3.019275 2.682059 3.031870 2.655958 1.870737 14 C 3.593350 2.508442 1.334081 2.506418 3.767665 15 H 4.493860 3.518655 2.136197 2.820285 4.272977 16 H 3.959245 2.768649 2.130277 3.500076 4.614215 17 C 4.119125 3.782733 2.501718 1.334964 2.492838 18 H 4.753607 4.630559 3.496251 2.131373 2.763734 19 H 4.817501 4.281028 2.806436 2.133414 3.498703 6 7 8 9 10 6 C 0.000000 7 H 2.159621 0.000000 8 H 3.375570 2.484353 0.000000 9 H 2.183354 4.316423 4.852508 0.000000 10 H 1.082178 2.605398 4.339464 2.450647 0.000000 11 O 2.890201 3.160585 2.021171 3.687149 3.883740 12 O 3.034698 4.204500 4.403466 2.993292 3.476657 13 S 2.685242 3.970781 3.595139 2.470643 3.476470 14 C 4.111003 4.267596 2.695018 4.669122 5.097111 15 H 4.811051 5.208069 3.775427 5.009125 5.734439 16 H 4.750781 4.426659 2.497077 5.593022 5.745103 17 C 3.582038 5.105890 4.689117 2.672942 4.250076 18 H 3.944851 5.744363 5.613579 2.486661 4.400228 19 H 4.481497 5.744548 5.021651 3.752672 5.192499 11 12 13 14 15 11 O 0.000000 12 O 2.593897 0.000000 13 S 1.720487 1.453450 0.000000 14 C 3.378561 5.540525 4.220782 0.000000 15 H 4.286632 6.260757 4.874336 1.080476 0.000000 16 H 3.667197 6.087356 4.845106 1.083554 1.800954 17 C 4.160056 4.908457 3.674045 3.027501 2.837068 18 H 4.866424 5.090877 4.029003 4.108153 3.874712 19 H 4.762698 5.842504 4.518960 2.827463 2.264287 16 17 18 19 16 H 0.000000 17 C 4.110314 0.000000 18 H 5.190662 1.081123 0.000000 19 H 3.869336 1.079922 1.799451 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191694 -1.251741 -1.449034 2 6 0 0.379811 -1.466142 -0.067429 3 6 0 1.503172 -0.456073 0.179034 4 6 0 1.090003 0.932934 -0.135463 5 6 0 -0.326849 1.012706 -0.648160 6 6 0 -0.550009 0.009474 -1.734377 7 1 0 -0.309417 -2.105312 -2.100103 8 1 0 0.659191 -2.516365 0.150417 9 1 0 -0.647272 2.032799 -0.919678 10 1 0 -1.006316 0.342512 -2.657404 11 8 0 -0.652200 -1.173725 0.900554 12 8 0 -2.720046 0.298643 0.367220 13 16 0 -1.337212 0.401480 0.802780 14 6 0 2.698402 -0.824622 0.643113 15 1 0 3.507008 -0.137685 0.847324 16 1 0 2.951940 -1.850613 0.882176 17 6 0 1.864343 2.012561 -0.005348 18 1 0 1.541330 3.012206 -0.260689 19 1 0 2.873832 1.984844 0.377268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6390903 0.9813569 0.8705846 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 351.0248131762 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\jr3915\Desktop\TS lab\Alternative pathway\endo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001300 -0.000091 0.001037 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) = -0.335939130744E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000272692 0.001237764 0.000538247 2 6 -0.000804513 -0.001470507 -0.000551343 3 6 -0.000453103 0.001894669 -0.000062340 4 6 -0.000800064 -0.001568670 0.000794728 5 6 -0.000603739 0.000912184 0.000755703 6 6 0.001365045 0.000296485 -0.000985985 7 1 -0.000027803 -0.000190484 0.000295596 8 1 0.000271547 0.000107211 -0.000871964 9 1 0.000677086 -0.000618096 0.001143349 10 1 -0.000545454 -0.000439505 0.000232606 11 8 0.004644039 -0.002582694 0.001849539 12 8 -0.000596178 -0.002717767 -0.000435128 13 16 -0.003774373 0.006344328 -0.001681961 14 6 -0.000731051 0.000160609 -0.002140689 15 1 0.000197760 -0.000674049 0.000767317 16 1 0.000092462 -0.000804604 0.000816916 17 6 0.002077508 -0.000499904 -0.001461379 18 1 -0.000209414 0.000343490 0.000149616 19 1 -0.000507064 0.000269542 0.000847172 ------------------------------------------------------------------- Cartesian Forces: Max 0.006344328 RMS 0.001529195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004377884 RMS 0.000729357 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 16 17 DE= -9.67D-04 DEPred=-8.33D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 5.0454D+00 5.6640D-01 Trust test= 1.16D+00 RLast= 1.89D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00802 0.01073 0.01650 0.01698 0.01953 Eigenvalues --- 0.02016 0.02140 0.02568 0.02675 0.04144 Eigenvalues --- 0.04397 0.05334 0.05989 0.06428 0.08285 Eigenvalues --- 0.09359 0.09808 0.11532 0.12994 0.13439 Eigenvalues --- 0.14941 0.15817 0.15970 0.16001 0.16005 Eigenvalues --- 0.16115 0.16566 0.19326 0.21454 0.24302 Eigenvalues --- 0.24932 0.30091 0.32244 0.32574 0.32684 Eigenvalues --- 0.32787 0.33758 0.34536 0.34641 0.35353 Eigenvalues --- 0.35586 0.37409 0.38135 0.40257 0.42090 Eigenvalues --- 0.45479 0.49757 0.50948 0.60178 0.72190 Eigenvalues --- 0.89403 RFO step: Lambda=-4.00253749D-04 EMin= 8.02146641D-03 Quartic linear search produced a step of 0.22868. Iteration 1 RMS(Cart)= 0.01879071 RMS(Int)= 0.00025633 Iteration 2 RMS(Cart)= 0.00028352 RMS(Int)= 0.00007914 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00007914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85431 -0.00057 0.00162 -0.00380 -0.00216 2.85215 R2 2.53567 0.00026 0.00019 0.00007 0.00031 2.53598 R3 2.04085 0.00011 0.00018 0.00067 0.00085 2.04169 R4 2.89253 -0.00053 0.00206 -0.00256 -0.00053 2.89200 R5 2.09451 0.00000 0.00092 -0.00017 0.00075 2.09526 R6 2.73034 -0.00118 -0.00256 -0.00361 -0.00616 2.72418 R7 2.80225 0.00049 0.00119 0.00221 0.00332 2.80557 R8 2.52105 -0.00147 0.00249 -0.00399 -0.00150 2.51955 R9 2.85135 -0.00090 0.00219 -0.00700 -0.00484 2.84651 R10 2.52272 0.00108 0.00009 0.00449 0.00458 2.52729 R11 2.82585 -0.00056 0.00104 -0.00353 -0.00247 2.82338 R12 2.08469 0.00104 0.00165 0.00302 0.00467 2.08935 R13 3.53518 0.00193 0.00151 0.01503 0.01655 3.55173 R14 2.04502 0.00060 0.00014 0.00262 0.00277 2.04779 R15 3.25125 -0.00438 -0.00036 -0.01412 -0.01445 3.23680 R16 2.74662 0.00261 -0.00176 0.00933 0.00756 2.75419 R17 2.04180 0.00027 0.00112 0.00096 0.00207 2.04388 R18 2.04762 -0.00077 -0.00165 -0.00256 -0.00421 2.04341 R19 2.04303 -0.00038 -0.00142 -0.00115 -0.00257 2.04045 R20 2.04076 0.00029 0.00056 0.00079 0.00135 2.04211 A1 2.01415 -0.00049 -0.00081 -0.00143 -0.00231 2.01184 A2 2.07201 0.00053 0.00125 0.00341 0.00469 2.07670 A3 2.19639 -0.00006 -0.00044 -0.00221 -0.00263 2.19377 A4 1.90848 0.00014 -0.00147 -0.00254 -0.00398 1.90450 A5 1.99287 0.00018 0.00138 0.00514 0.00657 1.99944 A6 1.89002 0.00015 0.00037 0.00765 0.00786 1.89787 A7 1.99175 -0.00016 -0.00098 0.00244 0.00140 1.99315 A8 1.85749 -0.00029 0.00139 -0.00757 -0.00609 1.85140 A9 1.81330 -0.00005 -0.00049 -0.00578 -0.00625 1.80705 A10 1.96003 -0.00007 -0.00038 -0.00162 -0.00204 1.95799 A11 2.13085 0.00028 0.00171 0.00162 0.00335 2.13420 A12 2.19219 -0.00022 -0.00134 -0.00002 -0.00133 2.19086 A13 1.96407 -0.00039 0.00020 0.00107 0.00122 1.96529 A14 2.18370 -0.00011 -0.00302 -0.00123 -0.00425 2.17945 A15 2.13534 0.00050 0.00285 0.00025 0.00310 2.13844 A16 1.92995 0.00024 -0.00097 0.00184 0.00092 1.93086 A17 1.98806 -0.00047 0.00094 -0.00495 -0.00407 1.98399 A18 1.79911 0.00000 0.00123 0.00555 0.00671 1.80582 A19 1.98039 -0.00009 -0.00014 0.00156 0.00146 1.98185 A20 1.83753 -0.00044 -0.00160 -0.00890 -0.01051 1.82702 A21 1.91362 0.00079 0.00051 0.00503 0.00559 1.91921 A22 2.02225 0.00009 0.00122 0.00166 0.00282 2.02507 A23 2.19351 -0.00047 -0.00063 -0.00570 -0.00631 2.18719 A24 2.06692 0.00039 -0.00047 0.00395 0.00350 2.07042 A25 2.01708 0.00151 0.00169 0.01042 0.01190 2.02898 A26 1.69933 -0.00040 -0.00050 -0.00603 -0.00673 1.69260 A27 1.88025 -0.00069 -0.00148 -0.01305 -0.01448 1.86578 A28 1.90822 0.00093 0.00091 0.00529 0.00606 1.91428 A29 2.16590 -0.00081 -0.00157 -0.00681 -0.00848 2.15742 A30 2.15072 0.00028 0.00118 0.00279 0.00387 2.15459 A31 1.96621 0.00056 0.00051 0.00455 0.00496 1.97117 A32 2.15491 0.00039 0.00140 0.00285 0.00396 2.15886 A33 2.16035 -0.00053 -0.00116 -0.00456 -0.00601 2.15434 A34 1.96785 0.00015 0.00071 0.00170 0.00212 1.96997 D1 -0.89647 -0.00037 -0.00338 -0.00337 -0.00676 -0.90323 D2 3.13122 -0.00043 -0.00189 -0.00873 -0.01061 3.12061 D3 1.12072 -0.00056 -0.00231 -0.00952 -0.01184 1.10888 D4 2.28090 -0.00007 -0.00325 0.00308 -0.00015 2.28075 D5 0.02540 -0.00012 -0.00176 -0.00228 -0.00400 0.02141 D6 -1.98510 -0.00026 -0.00218 -0.00307 -0.00523 -1.99033 D7 0.00356 0.00020 0.00262 0.00062 0.00328 0.00683 D8 -3.10291 0.00029 -0.00054 0.00359 0.00308 -3.09983 D9 3.10644 -0.00011 0.00252 -0.00622 -0.00367 3.10277 D10 -0.00003 -0.00003 -0.00065 -0.00325 -0.00387 -0.00390 D11 0.87717 0.00041 0.00226 0.01054 0.01280 0.88998 D12 -2.27970 0.00035 0.00175 0.00952 0.01125 -2.26845 D13 3.13328 0.00065 0.00206 0.01738 0.01949 -3.13041 D14 -0.02359 0.00059 0.00155 0.01636 0.01793 -0.00566 D15 -1.16071 0.00033 0.00181 0.00694 0.00888 -1.15183 D16 1.96560 0.00026 0.00130 0.00592 0.00732 1.97292 D17 -0.99265 0.00025 0.00090 0.02909 0.03012 -0.96253 D18 1.05752 0.00034 0.00010 0.02600 0.02620 1.08372 D19 -3.11760 0.00000 -0.00062 0.02245 0.02199 -3.09562 D20 -0.02008 -0.00001 -0.00085 -0.01287 -0.01370 -0.03378 D21 3.13385 -0.00028 -0.00278 -0.02185 -0.02461 3.10925 D22 3.13744 0.00006 -0.00035 -0.01183 -0.01214 3.12530 D23 0.00819 -0.00022 -0.00227 -0.02080 -0.02304 -0.01486 D24 -3.11939 -0.00059 0.01046 -0.02884 -0.01836 -3.13775 D25 -0.00833 0.00075 0.01461 -0.00602 0.00860 0.00026 D26 0.00481 -0.00067 0.00990 -0.03001 -0.02013 -0.01532 D27 3.11587 0.00068 0.01404 -0.00719 0.00683 3.12270 D28 -0.85496 -0.00019 0.00060 0.01011 0.01066 -0.84430 D29 -3.10954 0.00012 0.00085 0.01052 0.01129 -3.09825 D30 1.10163 -0.00059 -0.00100 0.00346 0.00237 1.10400 D31 2.27468 0.00007 0.00239 0.01879 0.02121 2.29590 D32 0.02010 0.00039 0.00264 0.01920 0.02184 0.04194 D33 -2.05192 -0.00033 0.00079 0.01214 0.01292 -2.03899 D34 3.12051 0.00001 0.00262 0.02449 0.02713 -3.13554 D35 -0.03560 0.00093 0.02353 0.02356 0.04711 0.01151 D36 -0.00759 -0.00028 0.00055 0.01467 0.01521 0.00762 D37 3.11949 0.00064 0.02146 0.01374 0.03519 -3.12851 D38 0.89636 0.00025 -0.00130 -0.00251 -0.00382 0.89255 D39 -2.27767 0.00016 0.00161 -0.00545 -0.00384 -2.28151 D40 -3.12813 -0.00026 -0.00097 -0.00642 -0.00741 -3.13554 D41 -0.01898 -0.00036 0.00195 -0.00936 -0.00743 -0.02641 D42 -1.03544 0.00037 -0.00148 -0.00521 -0.00664 -1.04207 D43 2.07371 0.00028 0.00144 -0.00816 -0.00666 2.06705 D44 -1.06197 0.00011 0.00155 0.02060 0.02205 -1.03993 D45 -3.03533 -0.00054 0.00118 0.02090 0.02203 -3.01330 D46 0.96172 0.00021 0.00037 0.02147 0.02170 0.98342 D47 -1.01165 -0.00045 -0.00001 0.02176 0.02168 -0.98996 D48 3.09805 0.00027 -0.00048 0.02080 0.02022 3.11827 D49 1.12469 -0.00039 -0.00085 0.02110 0.02021 1.14490 D50 0.00760 -0.00048 -0.00090 -0.03351 -0.03442 -0.02682 D51 1.95823 -0.00115 -0.00249 -0.04893 -0.05151 1.90672 Item Value Threshold Converged? Maximum Force 0.004378 0.000450 NO RMS Force 0.000729 0.000300 NO Maximum Displacement 0.068041 0.001800 NO RMS Displacement 0.018765 0.001200 NO Predicted change in Energy=-2.382957D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.876465 -0.440051 -0.571769 2 6 0 -2.329564 0.760725 -1.304574 3 6 0 -1.014512 1.190921 -0.650638 4 6 0 -0.068214 0.057438 -0.496042 5 6 0 -0.645746 -1.248443 -0.975725 6 6 0 -2.014569 -1.456534 -0.414241 7 1 0 -3.910461 -0.436022 -0.258496 8 1 0 -3.057522 1.584919 -1.446493 9 1 0 0.028135 -2.112565 -0.828703 10 1 0 -2.245268 -2.406856 0.052607 11 8 0 -1.996359 0.369199 -2.651353 12 8 0 -1.646654 -2.114659 -3.320347 13 16 0 -0.923299 -0.956212 -2.811501 14 6 0 -0.776232 2.453291 -0.293847 15 1 0 0.145930 2.781535 0.166235 16 1 0 -1.484971 3.257210 -0.437625 17 6 0 1.165450 0.154972 0.011071 18 1 0 1.840385 -0.682042 0.109852 19 1 0 1.590056 1.081537 0.370181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509295 0.000000 3 C 2.476522 1.530380 0.000000 4 C 2.852982 2.502407 1.484643 0.000000 5 C 2.406821 2.641996 2.488407 1.506309 0.000000 6 C 1.341983 2.410011 2.839897 2.467205 1.494069 7 H 1.080418 2.241812 3.344734 3.881082 3.439885 8 H 2.213239 1.108765 2.227669 3.488913 3.750497 9 H 3.361550 3.747131 3.468694 2.197467 1.105638 10 H 2.157910 3.447118 3.866952 3.333666 2.226625 11 O 2.398780 1.441573 2.375314 2.908661 2.692333 12 O 3.445493 3.577365 4.295790 3.896945 2.692471 13 S 3.016235 2.682588 3.047594 2.668334 1.879497 14 C 3.586036 2.509818 1.333287 2.506449 3.766275 15 H 4.478631 3.517814 2.131655 2.811613 4.262810 16 H 3.952720 2.774414 2.129848 3.499879 4.614625 17 C 4.126843 3.783250 2.502655 1.337386 2.494749 18 H 4.771985 4.633643 3.498109 2.134639 2.771305 19 H 4.811685 4.274476 2.799609 2.132834 3.498440 6 7 8 9 10 6 C 0.000000 7 H 2.158729 0.000000 8 H 3.376941 2.494603 0.000000 9 H 2.185130 4.318387 4.855340 0.000000 10 H 1.083643 2.598815 4.340660 2.455947 0.000000 11 O 2.887612 3.168270 2.013884 3.685076 3.883277 12 O 3.002322 4.161439 4.380497 3.002201 3.438100 13 S 2.681053 3.963782 3.588244 2.484727 3.472043 14 C 4.103012 4.262954 2.699434 4.666917 5.089119 15 H 4.792278 5.194937 3.780857 4.995597 5.714030 16 H 4.743459 4.422110 2.507447 5.592576 5.735854 17 C 3.590315 5.117306 4.690707 2.672158 4.265875 18 H 3.966759 5.767880 5.617011 2.492295 4.435180 19 H 4.477772 5.740550 5.015344 3.752227 5.194175 11 12 13 14 15 11 O 0.000000 12 O 2.596035 0.000000 13 S 1.712839 1.457452 0.000000 14 C 3.374905 5.548288 4.240863 0.000000 15 H 4.283406 6.272346 4.897030 1.081573 0.000000 16 H 3.674604 6.098623 4.868643 1.081327 1.802983 17 C 4.139014 4.915028 3.683003 3.024132 2.821760 18 H 4.842517 5.096871 4.030809 4.103653 3.856257 19 H 4.743361 5.857641 4.537893 2.814598 2.239886 16 17 18 19 16 H 0.000000 17 C 4.104868 0.000000 18 H 5.184151 1.079762 0.000000 19 H 3.852518 1.080636 1.800179 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201259 -1.258600 -1.433656 2 6 0 0.374037 -1.464351 -0.053558 3 6 0 1.506499 -0.460069 0.172293 4 6 0 1.093034 0.930934 -0.141273 5 6 0 -0.322650 1.013550 -0.649190 6 6 0 -0.556059 0.002589 -1.724235 7 1 0 -0.331420 -2.114801 -2.079630 8 1 0 0.643636 -2.513819 0.181585 9 1 0 -0.634777 2.036524 -0.929435 10 1 0 -1.017676 0.326075 -2.649734 11 8 0 -0.639262 -1.149531 0.922273 12 8 0 -2.720563 0.287401 0.336772 13 16 0 -1.345799 0.406447 0.805835 14 6 0 2.706804 -0.829220 0.620231 15 1 0 3.520869 -0.137815 0.790696 16 1 0 2.966854 -1.852393 0.854238 17 6 0 1.870383 2.009991 0.000026 18 1 0 1.547907 3.014699 -0.229010 19 1 0 2.891254 1.966464 0.351740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6492066 0.9799543 0.8689485 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 351.1363876704 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\jr3915\Desktop\TS lab\Alternative pathway\endo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002080 -0.000843 0.000440 Ang= 0.26 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) = -0.338498864238E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000792225 0.000824835 -0.000246154 2 6 -0.000689157 0.000215724 0.001214241 3 6 -0.000056996 0.000392753 0.000405786 4 6 0.001999865 0.000236304 0.000880493 5 6 0.000549792 -0.000232072 -0.001118104 6 6 0.000604394 -0.000625760 0.000149514 7 1 0.000239417 0.000181108 0.000275260 8 1 0.000043657 -0.000011962 -0.000180777 9 1 -0.000378876 0.000254315 0.000342673 10 1 -0.000016992 -0.000070154 -0.000076409 11 8 0.003597753 -0.002762427 -0.001576820 12 8 0.001238339 0.000042489 0.000047738 13 16 -0.004329593 0.002012079 0.000645802 14 6 -0.000073184 -0.000219352 0.000197343 15 1 0.000051532 -0.000024675 -0.000041377 16 1 -0.000211348 -0.000039009 0.000158534 17 6 -0.001574572 -0.000160127 -0.001143357 18 1 -0.000240153 -0.000077768 0.000308054 19 1 0.000038347 0.000063698 -0.000242439 ------------------------------------------------------------------- Cartesian Forces: Max 0.004329593 RMS 0.001055092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003164120 RMS 0.000474876 Search for a local minimum. Step number 18 out of a maximum of 114 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 15 16 17 18 DE= -2.56D-04 DEPred=-2.38D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 5.0454D+00 4.2788D-01 Trust test= 1.07D+00 RLast= 1.43D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00746 0.00993 0.01636 0.01651 0.01881 Eigenvalues --- 0.02013 0.02147 0.02582 0.02734 0.04226 Eigenvalues --- 0.04326 0.05170 0.05988 0.06821 0.08427 Eigenvalues --- 0.09328 0.09923 0.11880 0.13231 0.13413 Eigenvalues --- 0.14342 0.15850 0.15966 0.15999 0.16052 Eigenvalues --- 0.16110 0.16489 0.19342 0.21465 0.24614 Eigenvalues --- 0.25037 0.30796 0.32342 0.32570 0.32696 Eigenvalues --- 0.32818 0.33567 0.34630 0.34844 0.35356 Eigenvalues --- 0.37234 0.37578 0.38140 0.40449 0.42681 Eigenvalues --- 0.45618 0.50080 0.50906 0.60091 0.69686 Eigenvalues --- 0.89158 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-4.83025384D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10098 -0.10098 Iteration 1 RMS(Cart)= 0.01545320 RMS(Int)= 0.00013356 Iteration 2 RMS(Cart)= 0.00015824 RMS(Int)= 0.00003316 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85215 -0.00026 -0.00022 -0.00234 -0.00255 2.84960 R2 2.53598 0.00075 0.00003 0.00424 0.00429 2.54027 R3 2.04169 -0.00015 0.00009 0.00058 0.00067 2.04236 R4 2.89200 -0.00002 -0.00005 -0.00136 -0.00141 2.89059 R5 2.09526 -0.00001 0.00008 -0.00043 -0.00035 2.09491 R6 2.72418 0.00160 -0.00062 0.00719 0.00658 2.73075 R7 2.80557 -0.00012 0.00033 0.00012 0.00042 2.80599 R8 2.51955 -0.00023 -0.00015 -0.00144 -0.00159 2.51795 R9 2.84651 0.00008 -0.00049 0.00202 0.00151 2.84802 R10 2.52729 -0.00206 0.00046 -0.00525 -0.00479 2.52251 R11 2.82338 -0.00009 -0.00025 -0.00158 -0.00182 2.82156 R12 2.08935 -0.00038 0.00047 0.00039 0.00086 2.09021 R13 3.55173 -0.00025 0.00167 0.00519 0.00686 3.55860 R14 2.04779 0.00003 0.00028 0.00068 0.00096 2.04875 R15 3.23680 -0.00316 -0.00146 -0.01196 -0.01340 3.22340 R16 2.75419 -0.00067 0.00076 -0.00272 -0.00196 2.75223 R17 2.04388 0.00002 0.00021 0.00016 0.00037 2.04425 R18 2.04341 0.00009 -0.00043 -0.00070 -0.00113 2.04228 R19 2.04045 -0.00006 -0.00026 -0.00070 -0.00096 2.03950 R20 2.04211 -0.00001 0.00014 -0.00005 0.00008 2.04219 A1 2.01184 -0.00023 -0.00023 -0.00023 -0.00050 2.01134 A2 2.07670 0.00009 0.00047 0.00117 0.00166 2.07836 A3 2.19377 0.00014 -0.00027 -0.00088 -0.00113 2.19263 A4 1.90450 0.00020 -0.00040 0.00007 -0.00032 1.90418 A5 1.99944 -0.00008 0.00066 0.00327 0.00395 2.00339 A6 1.89787 -0.00013 0.00079 0.00108 0.00178 1.89966 A7 1.99315 -0.00016 0.00014 0.00150 0.00161 1.99475 A8 1.85140 -0.00013 -0.00062 -0.00430 -0.00489 1.84651 A9 1.80705 0.00029 -0.00063 -0.00239 -0.00299 1.80406 A10 1.95799 -0.00017 -0.00021 -0.00067 -0.00092 1.95707 A11 2.13420 -0.00001 0.00034 0.00124 0.00160 2.13581 A12 2.19086 0.00018 -0.00013 -0.00058 -0.00069 2.19017 A13 1.96529 -0.00002 0.00012 0.00108 0.00113 1.96642 A14 2.17945 0.00015 -0.00043 -0.00083 -0.00123 2.17822 A15 2.13844 -0.00013 0.00031 -0.00024 0.00010 2.13854 A16 1.93086 0.00013 0.00009 0.00352 0.00362 1.93449 A17 1.98399 -0.00017 -0.00041 -0.00400 -0.00442 1.97957 A18 1.80582 0.00006 0.00068 0.00112 0.00175 1.80757 A19 1.98185 -0.00010 0.00015 0.00166 0.00182 1.98367 A20 1.82702 -0.00014 -0.00106 -0.00727 -0.00832 1.81869 A21 1.91921 0.00025 0.00056 0.00471 0.00532 1.92453 A22 2.02507 -0.00023 0.00028 0.00010 0.00035 2.02542 A23 2.18719 0.00014 -0.00064 -0.00131 -0.00194 2.18525 A24 2.07042 0.00010 0.00035 0.00113 0.00150 2.07191 A25 2.02898 0.00015 0.00120 0.00452 0.00556 2.03454 A26 1.69260 0.00053 -0.00068 -0.00078 -0.00160 1.69101 A27 1.86578 0.00002 -0.00146 -0.00313 -0.00456 1.86122 A28 1.91428 0.00076 0.00061 0.01123 0.01184 1.92612 A29 2.15742 0.00001 -0.00086 -0.00128 -0.00215 2.15527 A30 2.15459 -0.00010 0.00039 -0.00086 -0.00048 2.15411 A31 1.97117 0.00010 0.00050 0.00215 0.00264 1.97381 A32 2.15886 -0.00009 0.00040 0.00010 0.00047 2.15933 A33 2.15434 -0.00001 -0.00061 -0.00066 -0.00131 2.15303 A34 1.96997 0.00010 0.00021 0.00050 0.00068 1.97064 D1 -0.90323 -0.00021 -0.00068 0.00047 -0.00022 -0.90345 D2 3.12061 -0.00010 -0.00107 -0.00434 -0.00542 3.11519 D3 1.10888 -0.00033 -0.00120 -0.00402 -0.00522 1.10365 D4 2.28075 -0.00023 -0.00001 -0.00080 -0.00081 2.27994 D5 0.02141 -0.00011 -0.00040 -0.00562 -0.00602 0.01539 D6 -1.99033 -0.00034 -0.00053 -0.00529 -0.00582 -1.99615 D7 0.00683 -0.00007 0.00033 -0.00288 -0.00252 0.00432 D8 -3.09983 0.00003 0.00031 0.00007 0.00040 -3.09943 D9 3.10277 -0.00005 -0.00037 -0.00144 -0.00180 3.10097 D10 -0.00390 0.00004 -0.00039 0.00150 0.00112 -0.00278 D11 0.88998 0.00041 0.00129 0.00987 0.01116 0.90114 D12 -2.26845 0.00031 0.00114 0.00954 0.01067 -2.25778 D13 -3.13041 0.00034 0.00197 0.01564 0.01763 -3.11278 D14 -0.00566 0.00024 0.00181 0.01532 0.01714 0.01149 D15 -1.15183 0.00053 0.00090 0.01088 0.01184 -1.13999 D16 1.97292 0.00043 0.00074 0.01056 0.01135 1.98428 D17 -0.96253 0.00017 0.00304 0.01920 0.02229 -0.94024 D18 1.08372 0.00027 0.00265 0.01754 0.02021 1.10393 D19 -3.09562 0.00017 0.00222 0.01616 0.01844 -3.07718 D20 -0.03378 -0.00017 -0.00138 -0.01570 -0.01707 -0.05085 D21 3.10925 -0.00025 -0.00249 -0.01999 -0.02247 3.08678 D22 3.12530 -0.00006 -0.00123 -0.01539 -0.01659 3.10871 D23 -0.01486 -0.00014 -0.00233 -0.01967 -0.02199 -0.03684 D24 -3.13775 0.00010 -0.00185 0.02911 0.02726 -3.11049 D25 0.00026 0.00026 0.00087 0.02969 0.03056 0.03083 D26 -0.01532 -0.00001 -0.00203 0.02875 0.02671 0.01139 D27 3.12270 0.00014 0.00069 0.02932 0.03001 -3.13048 D28 -0.84430 -0.00009 0.00108 0.01360 0.01466 -0.82964 D29 -3.09825 0.00008 0.00114 0.01161 0.01272 -3.08553 D30 1.10400 -0.00017 0.00024 0.00728 0.00748 1.11148 D31 2.29590 -0.00001 0.00214 0.01776 0.01992 2.31582 D32 0.04194 0.00016 0.00221 0.01578 0.01798 0.05992 D33 -2.03899 -0.00009 0.00131 0.01145 0.01274 -2.02625 D34 -3.13554 -0.00028 0.00274 -0.02166 -0.01891 3.12873 D35 0.01151 -0.00017 0.00476 -0.00754 -0.00277 0.00874 D36 0.00762 -0.00037 0.00154 -0.02635 -0.02483 -0.01720 D37 -3.12851 -0.00025 0.00355 -0.01223 -0.00869 -3.13720 D38 0.89255 0.00014 -0.00039 -0.00387 -0.00427 0.88828 D39 -2.28151 0.00005 -0.00039 -0.00666 -0.00706 -2.28858 D40 -3.13554 -0.00007 -0.00075 -0.00492 -0.00567 -3.14121 D41 -0.02641 -0.00016 -0.00075 -0.00771 -0.00846 -0.03487 D42 -1.04207 0.00008 -0.00067 -0.00300 -0.00361 -1.04568 D43 2.06705 0.00000 -0.00067 -0.00579 -0.00641 2.06065 D44 -1.03993 0.00030 0.00223 0.01448 0.01667 -1.02325 D45 -3.01330 -0.00073 0.00222 0.00350 0.00573 -3.00757 D46 0.98342 0.00041 0.00219 0.01597 0.01811 1.00153 D47 -0.98996 -0.00062 0.00219 0.00499 0.00717 -0.98279 D48 3.11827 0.00034 0.00204 0.01616 0.01817 3.13645 D49 1.14490 -0.00069 0.00204 0.00519 0.00723 1.15213 D50 -0.02682 -0.00037 -0.00348 -0.02295 -0.02642 -0.05324 D51 1.90672 0.00008 -0.00520 -0.02372 -0.02895 1.87777 Item Value Threshold Converged? Maximum Force 0.003164 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.086607 0.001800 NO RMS Displacement 0.015446 0.001200 NO Predicted change in Energy=-9.113737D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.878514 -0.435643 -0.581316 2 6 0 -2.324839 0.762831 -1.310013 3 6 0 -1.015322 1.191520 -0.645807 4 6 0 -0.066630 0.058977 -0.496963 5 6 0 -0.645669 -1.249692 -0.969691 6 6 0 -2.017216 -1.454431 -0.416244 7 1 0 -3.914946 -0.431509 -0.274948 8 1 0 -3.048932 1.587805 -1.465111 9 1 0 0.029557 -2.111554 -0.812508 10 1 0 -2.254450 -2.404217 0.049601 11 8 0 -1.973259 0.369620 -2.655359 12 8 0 -1.658126 -2.128702 -3.302140 13 16 0 -0.927320 -0.968874 -2.810339 14 6 0 -0.781307 2.450218 -0.276586 15 1 0 0.148222 2.778605 0.168793 16 1 0 -1.501213 3.247988 -0.391794 17 6 0 1.170509 0.160918 -0.006120 18 1 0 1.841917 -0.676735 0.104975 19 1 0 1.597658 1.091241 0.340161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507944 0.000000 3 C 2.474531 1.529633 0.000000 4 C 2.856301 2.501193 1.484865 0.000000 5 C 2.408135 2.643044 2.490193 1.507107 0.000000 6 C 1.344251 2.410333 2.838582 2.470163 1.493105 7 H 1.080773 2.241930 3.343588 3.885795 3.440969 8 H 2.214606 1.108579 2.227974 3.488373 3.751334 9 H 3.364373 3.748704 3.468409 2.195455 1.106093 10 H 2.159351 3.447274 3.866311 3.339553 2.227120 11 O 2.401997 1.445053 2.373070 2.896620 2.688149 12 O 3.429093 3.574078 4.300369 3.897154 2.690362 13 S 3.009991 2.683811 3.059452 2.673757 1.883129 14 C 3.580410 2.509530 1.332444 2.505466 3.766713 15 H 4.478302 3.516567 2.129846 2.808161 4.260703 16 H 3.937260 2.774435 2.128303 3.498411 4.614656 17 C 4.132956 3.778875 2.499840 1.334853 2.493350 18 H 4.776149 4.629946 3.495407 2.132172 2.769706 19 H 4.818362 4.268127 2.794611 2.129836 3.496883 6 7 8 9 10 6 C 0.000000 7 H 2.160489 0.000000 8 H 3.379313 2.498819 0.000000 9 H 2.185890 4.320952 4.856773 0.000000 10 H 1.084152 2.598876 4.343017 2.458775 0.000000 11 O 2.888378 3.174636 2.014382 3.682879 3.884592 12 O 2.985294 4.139758 4.372807 3.007796 3.415506 13 S 2.674945 3.955109 3.584339 2.492521 3.464209 14 C 4.097958 4.257235 2.701569 4.664169 5.083512 15 H 4.790614 5.197218 3.782782 4.989056 5.713903 16 H 4.730708 4.402097 2.510707 5.589718 5.719233 17 C 3.597103 5.126899 4.687040 2.667613 4.279413 18 H 3.971069 5.774596 5.613708 2.486992 4.446064 19 H 4.485522 5.752037 5.009628 3.747730 5.209740 11 12 13 14 15 11 O 0.000000 12 O 2.599855 0.000000 13 S 1.705748 1.456415 0.000000 14 C 3.377603 5.557814 4.258100 0.000000 15 H 4.275479 6.276298 4.906691 1.081768 0.000000 16 H 3.692093 6.115842 4.894961 1.080729 1.804221 17 C 4.116467 4.909917 3.679805 3.020535 2.815662 18 H 4.823886 5.095776 4.031510 4.099357 3.848643 19 H 4.716495 5.851027 4.532686 2.808321 2.231015 16 17 18 19 16 H 0.000000 17 C 4.100835 0.000000 18 H 5.179454 1.079256 0.000000 19 H 3.845818 1.080679 1.800198 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205488 -1.275853 -1.413283 2 6 0 0.378557 -1.462852 -0.035669 3 6 0 1.512685 -0.456842 0.167985 4 6 0 1.092181 0.931745 -0.147968 5 6 0 -0.323777 1.007876 -0.658496 6 6 0 -0.561929 -0.016203 -1.718642 7 1 0 -0.340741 -2.139916 -2.048240 8 1 0 0.645467 -2.508501 0.217954 9 1 0 -0.631350 2.029286 -0.951003 10 1 0 -1.030178 0.293470 -2.646128 11 8 0 -0.626428 -1.126934 0.946849 12 8 0 -2.721319 0.279958 0.321285 13 16 0 -1.352352 0.409741 0.801107 14 6 0 2.719366 -0.820073 0.600875 15 1 0 3.525522 -0.120743 0.777715 16 1 0 2.992798 -1.844190 0.811572 17 6 0 1.861331 2.012789 -0.001041 18 1 0 1.541359 3.013704 -0.247169 19 1 0 2.879174 1.973326 0.359938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6569263 0.9793030 0.8678416 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 351.2170028596 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\jr3915\Desktop\TS lab\Alternative pathway\endo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004331 -0.000833 -0.001367 Ang= 0.53 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) = -0.339311208256E-01 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000481376 -0.001197726 0.000014107 2 6 -0.000611443 0.000012297 0.000534509 3 6 -0.000037727 -0.000605272 -0.000352544 4 6 -0.001054992 -0.000391597 -0.001544472 5 6 0.000688538 0.000137444 -0.000912264 6 6 -0.001186377 0.001058422 0.000277019 7 1 0.000500459 0.000179968 0.000203746 8 1 -0.000017051 -0.000097946 0.000001405 9 1 -0.000794930 0.000362916 -0.000127580 10 1 0.000078806 0.000200811 -0.000167471 11 8 0.002059092 -0.001800831 -0.000521988 12 8 0.000597602 -0.000525114 -0.000343691 13 16 -0.002042078 0.001700203 0.001494854 14 6 0.000164004 0.000504264 0.000677649 15 1 -0.000261054 0.000085787 0.000494353 16 1 -0.000017903 0.000432039 -0.000439474 17 6 0.000806202 -0.000016185 0.001160270 18 1 0.000320057 -0.000162391 -0.000204176 19 1 0.000327421 0.000122911 -0.000244252 ------------------------------------------------------------------- Cartesian Forces: Max 0.002059092 RMS 0.000762951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001992812 RMS 0.000402897 Search for a local minimum. Step number 19 out of a maximum of 114 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 15 16 17 18 19 DE= -8.12D-05 DEPred=-9.11D-05 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 5.0454D+00 3.4601D-01 Trust test= 8.91D-01 RLast= 1.15D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00653 0.01138 0.01559 0.01686 0.01881 Eigenvalues --- 0.02037 0.02152 0.02496 0.02846 0.04279 Eigenvalues --- 0.04603 0.05055 0.05989 0.06745 0.08556 Eigenvalues --- 0.08961 0.09802 0.11856 0.13267 0.13457 Eigenvalues --- 0.14194 0.15867 0.15965 0.15998 0.16043 Eigenvalues --- 0.16122 0.16462 0.19349 0.21472 0.24599 Eigenvalues --- 0.25116 0.30719 0.32370 0.32585 0.32691 Eigenvalues --- 0.32789 0.33630 0.34665 0.34958 0.35350 Eigenvalues --- 0.36949 0.38093 0.38986 0.42181 0.43854 Eigenvalues --- 0.45587 0.48966 0.51290 0.63524 0.67566 Eigenvalues --- 0.89066 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-3.06649617D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87119 0.27639 -0.14758 Iteration 1 RMS(Cart)= 0.00932379 RMS(Int)= 0.00004594 Iteration 2 RMS(Cart)= 0.00005155 RMS(Int)= 0.00002040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84960 -0.00005 0.00001 -0.00130 -0.00129 2.84832 R2 2.54027 -0.00148 -0.00051 0.00025 -0.00024 2.54003 R3 2.04236 -0.00042 0.00004 -0.00047 -0.00043 2.04194 R4 2.89059 0.00001 0.00010 -0.00041 -0.00031 2.89028 R5 2.09491 -0.00006 0.00016 -0.00037 -0.00021 2.09470 R6 2.73075 0.00056 -0.00176 0.00355 0.00180 2.73255 R7 2.80599 0.00004 0.00044 0.00029 0.00070 2.80669 R8 2.51795 0.00115 -0.00002 0.00083 0.00081 2.51876 R9 2.84802 -0.00036 -0.00091 0.00057 -0.00035 2.84767 R10 2.52251 0.00160 0.00129 -0.00025 0.00104 2.52355 R11 2.82156 0.00020 -0.00013 -0.00024 -0.00036 2.82120 R12 2.09021 -0.00079 0.00058 -0.00083 -0.00026 2.08996 R13 3.55860 -0.00096 0.00156 -0.00105 0.00051 3.55911 R14 2.04875 -0.00027 0.00028 -0.00008 0.00021 2.04896 R15 3.22340 -0.00199 -0.00041 -0.00601 -0.00641 3.21699 R16 2.75223 0.00023 0.00137 -0.00059 0.00078 2.75300 R17 2.04425 0.00001 0.00026 0.00000 0.00025 2.04450 R18 2.04228 0.00038 -0.00048 0.00040 -0.00007 2.04221 R19 2.03950 0.00030 -0.00026 0.00030 0.00004 2.03954 R20 2.04219 0.00016 0.00019 0.00019 0.00038 2.04257 A1 2.01134 0.00004 -0.00028 -0.00041 -0.00071 2.01063 A2 2.07836 -0.00005 0.00048 0.00051 0.00099 2.07936 A3 2.19263 0.00001 -0.00024 0.00007 -0.00016 2.19247 A4 1.90418 0.00010 -0.00055 -0.00133 -0.00188 1.90230 A5 2.00339 -0.00008 0.00046 0.00089 0.00137 2.00476 A6 1.89966 -0.00005 0.00093 0.00089 0.00176 1.90142 A7 1.99475 -0.00013 0.00000 0.00095 0.00094 1.99569 A8 1.84651 -0.00009 -0.00027 -0.00080 -0.00104 1.84547 A9 1.80406 0.00025 -0.00054 -0.00065 -0.00118 1.80288 A10 1.95707 -0.00039 -0.00018 -0.00082 -0.00103 1.95604 A11 2.13581 -0.00008 0.00029 0.00026 0.00056 2.13637 A12 2.19017 0.00047 -0.00011 0.00062 0.00052 2.19069 A13 1.96642 -0.00008 0.00003 -0.00007 -0.00007 1.96635 A14 2.17822 0.00035 -0.00047 0.00075 0.00029 2.17850 A15 2.13854 -0.00027 0.00044 -0.00067 -0.00022 2.13833 A16 1.93449 0.00006 -0.00033 0.00120 0.00088 1.93537 A17 1.97957 -0.00007 -0.00003 -0.00110 -0.00115 1.97842 A18 1.80757 0.00009 0.00076 -0.00070 0.00003 1.80760 A19 1.98367 -0.00006 -0.00002 -0.00104 -0.00105 1.98262 A20 1.81869 0.00007 -0.00048 -0.00024 -0.00073 1.81797 A21 1.92453 -0.00008 0.00014 0.00206 0.00223 1.92675 A22 2.02542 0.00000 0.00037 0.00007 0.00042 2.02584 A23 2.18525 0.00004 -0.00068 -0.00035 -0.00102 2.18423 A24 2.07191 -0.00004 0.00032 0.00023 0.00056 2.07247 A25 2.03454 0.00006 0.00104 0.00223 0.00319 2.03773 A26 1.69101 0.00020 -0.00079 -0.00073 -0.00159 1.68941 A27 1.86122 0.00016 -0.00155 0.00019 -0.00133 1.85989 A28 1.92612 0.00039 -0.00063 0.00793 0.00728 1.93340 A29 2.15527 0.00022 -0.00098 0.00035 -0.00064 2.15463 A30 2.15411 -0.00002 0.00063 -0.00056 0.00006 2.15417 A31 1.97381 -0.00020 0.00039 0.00020 0.00058 1.97438 A32 2.15933 -0.00004 0.00052 -0.00017 0.00033 2.15966 A33 2.15303 0.00019 -0.00072 0.00068 -0.00005 2.15298 A34 1.97064 -0.00014 0.00023 -0.00044 -0.00023 1.97041 D1 -0.90345 -0.00022 -0.00097 -0.00150 -0.00247 -0.90592 D2 3.11519 -0.00006 -0.00087 -0.00237 -0.00324 3.11195 D3 1.10365 -0.00030 -0.00107 -0.00269 -0.00376 1.09989 D4 2.27994 -0.00024 0.00008 -0.00570 -0.00562 2.27433 D5 0.01539 -0.00008 0.00019 -0.00658 -0.00638 0.00901 D6 -1.99615 -0.00032 -0.00002 -0.00689 -0.00691 -2.00305 D7 0.00432 -0.00008 0.00081 -0.00167 -0.00085 0.00347 D8 -3.09943 0.00007 0.00040 -0.00006 0.00035 -3.09908 D9 3.10097 -0.00006 -0.00031 0.00286 0.00256 3.10353 D10 -0.00278 0.00009 -0.00072 0.00447 0.00376 0.00098 D11 0.90114 0.00021 0.00045 0.00805 0.00851 0.90964 D12 -2.25778 0.00028 0.00029 0.01207 0.01235 -2.24544 D13 -3.11278 0.00007 0.00061 0.00890 0.00952 -3.10327 D14 0.01149 0.00015 0.00044 0.01291 0.01336 0.02484 D15 -1.13999 0.00026 -0.00022 0.00810 0.00792 -1.13206 D16 1.98428 0.00034 -0.00038 0.01211 0.01176 1.99604 D17 -0.94024 0.00025 0.00157 0.00645 0.00807 -0.93217 D18 1.10393 0.00029 0.00126 0.00491 0.00620 1.11013 D19 -3.07718 0.00023 0.00087 0.00533 0.00624 -3.07093 D20 -0.05085 -0.00012 0.00018 -0.01014 -0.00995 -0.06080 D21 3.08678 -0.00007 -0.00074 -0.00914 -0.00987 3.07691 D22 3.10871 -0.00019 0.00035 -0.01430 -0.01394 3.09478 D23 -0.03684 -0.00014 -0.00057 -0.01330 -0.01386 -0.05070 D24 -3.11049 -0.00049 -0.00622 -0.01083 -0.01704 -3.12754 D25 0.03083 -0.00044 -0.00267 -0.01274 -0.01541 0.01542 D26 0.01139 -0.00041 -0.00641 -0.00627 -0.01269 -0.00130 D27 -3.13048 -0.00037 -0.00286 -0.00819 -0.01105 -3.14153 D28 -0.82964 0.00003 -0.00031 0.00724 0.00692 -0.82272 D29 -3.08553 0.00010 0.00003 0.00857 0.00857 -3.07696 D30 1.11148 0.00018 -0.00061 0.00710 0.00646 1.11794 D31 2.31582 -0.00003 0.00057 0.00626 0.00684 2.32265 D32 0.05992 0.00005 0.00091 0.00759 0.00849 0.06841 D33 -2.02625 0.00013 0.00027 0.00612 0.00638 -2.01987 D34 3.12873 0.00020 0.00644 0.00390 0.01034 3.13907 D35 0.00874 -0.00034 0.00731 -0.00036 0.00695 0.01569 D36 -0.01720 0.00027 0.00544 0.00500 0.01043 -0.00677 D37 -3.13720 -0.00028 0.00631 0.00074 0.00704 -3.13015 D38 0.88828 0.00024 -0.00001 -0.00050 -0.00052 0.88776 D39 -2.28858 0.00011 0.00034 -0.00201 -0.00168 -2.29025 D40 -3.14121 0.00016 -0.00036 -0.00186 -0.00223 3.13975 D41 -0.03487 0.00002 -0.00001 -0.00337 -0.00338 -0.03826 D42 -1.04568 0.00007 -0.00051 -0.00007 -0.00056 -1.04624 D43 2.06065 -0.00006 -0.00016 -0.00158 -0.00171 2.05894 D44 -1.02325 -0.00013 0.00111 0.00302 0.00409 -1.01916 D45 -3.00757 -0.00066 0.00251 -0.00529 -0.00279 -3.01036 D46 1.00153 0.00001 0.00087 0.00396 0.00479 1.00632 D47 -0.98279 -0.00052 0.00228 -0.00435 -0.00209 -0.98488 D48 3.13645 -0.00006 0.00064 0.00368 0.00429 3.14074 D49 1.15213 -0.00059 0.00205 -0.00463 -0.00259 1.14954 D50 -0.05324 -0.00015 -0.00168 -0.00689 -0.00857 -0.06181 D51 1.87777 0.00022 -0.00387 -0.00487 -0.00878 1.86899 Item Value Threshold Converged? Maximum Force 0.001993 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.053427 0.001800 NO RMS Displacement 0.009324 0.001200 NO Predicted change in Energy=-4.535615D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.879226 -0.431591 -0.583874 2 6 0 -2.322684 0.763355 -1.314769 3 6 0 -1.015855 1.191913 -0.645583 4 6 0 -0.065816 0.059582 -0.500077 5 6 0 -0.647037 -1.249767 -0.967631 6 6 0 -2.019219 -1.450658 -0.414861 7 1 0 -3.915057 -0.424695 -0.276325 8 1 0 -3.044949 1.588406 -1.477018 9 1 0 0.026529 -2.111634 -0.804431 10 1 0 -2.259169 -2.398828 0.053136 11 8 0 -1.963702 0.366593 -2.658140 12 8 0 -1.657488 -2.139188 -3.296119 13 16 0 -0.927869 -0.975826 -2.809718 14 6 0 -0.786452 2.448824 -0.265983 15 1 0 0.136040 2.773030 0.197065 16 1 0 -1.503646 3.247927 -0.388298 17 6 0 1.174455 0.162274 -0.015837 18 1 0 1.849962 -0.673483 0.084370 19 1 0 1.601304 1.092132 0.332683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507263 0.000000 3 C 2.472190 1.529468 0.000000 4 C 2.857193 2.500495 1.485234 0.000000 5 C 2.408184 2.642150 2.490289 1.506924 0.000000 6 C 1.344127 2.409103 2.836045 2.470601 1.492914 7 H 1.080546 2.241759 3.339932 3.886033 3.440727 8 H 2.214849 1.108468 2.228388 3.488116 3.750290 9 H 3.363719 3.747641 3.467740 2.194388 1.105958 10 H 2.158767 3.445954 3.863606 3.340751 2.227392 11 O 2.403718 1.446006 2.372751 2.890236 2.684035 12 O 3.429986 3.576728 4.305027 3.896904 2.689598 13 S 3.009713 2.684237 3.064362 2.673883 1.883400 14 C 3.574570 2.510133 1.332872 2.506510 3.767137 15 H 4.468925 3.517067 2.129988 2.808835 4.260589 16 H 3.933105 2.775296 2.128692 3.499342 4.615046 17 C 4.136142 3.778690 2.500839 1.335404 2.493512 18 H 4.782289 4.629586 3.496490 2.132878 2.770166 19 H 4.820473 4.268474 2.795798 2.130478 3.497191 6 7 8 9 10 6 C 0.000000 7 H 2.160092 0.000000 8 H 3.378788 2.500265 0.000000 9 H 2.184889 4.319810 4.855579 0.000000 10 H 1.084262 2.597635 4.342447 2.458112 0.000000 11 O 2.887522 3.179146 2.014192 3.679520 3.884053 12 O 2.984387 4.141890 4.373686 3.007521 3.412761 13 S 2.674294 3.955391 3.582374 2.494416 3.463124 14 C 4.092412 4.247987 2.703283 4.663544 5.076461 15 H 4.781122 5.182753 3.784783 4.987477 5.701390 16 H 4.726861 4.394951 2.512954 5.589230 5.714150 17 C 3.600044 5.129865 4.687459 2.666509 4.284129 18 H 3.977913 5.781647 5.613754 2.486595 4.456764 19 H 4.486958 5.753425 5.010886 3.746607 5.212312 11 12 13 14 15 11 O 0.000000 12 O 2.603790 0.000000 13 S 1.702356 1.456825 0.000000 14 C 3.382901 5.566891 4.268350 0.000000 15 H 4.283929 6.288796 4.922049 1.081903 0.000000 16 H 3.696744 6.123731 4.902538 1.080691 1.804646 17 C 4.107497 4.906819 3.677065 3.022588 2.817743 18 H 4.811149 5.087062 4.022873 4.101490 3.850802 19 H 4.709638 5.850586 4.532974 2.810763 2.234012 16 17 18 19 16 H 0.000000 17 C 4.102707 0.000000 18 H 5.181462 1.079278 0.000000 19 H 3.848114 1.080881 1.800246 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199566 -1.289172 -1.401082 2 6 0 0.382754 -1.461970 -0.021630 3 6 0 1.515641 -0.452551 0.170494 4 6 0 1.088709 0.933345 -0.150354 5 6 0 -0.325709 1.000556 -0.665838 6 6 0 -0.558661 -0.033143 -1.717499 7 1 0 -0.329220 -2.158147 -2.030091 8 1 0 0.649591 -2.504430 0.244408 9 1 0 -0.633741 2.018385 -0.969615 10 1 0 -1.026760 0.266463 -2.648490 11 8 0 -0.621943 -1.115271 0.958837 12 8 0 -2.724686 0.277446 0.311893 13 16 0 -1.357125 0.411470 0.795789 14 6 0 2.727460 -0.810972 0.594260 15 1 0 3.537000 -0.109891 0.748023 16 1 0 3.001933 -1.831962 0.818175 17 6 0 1.851625 2.019494 -0.003579 18 1 0 1.523997 3.019205 -0.244576 19 1 0 2.870721 1.985928 0.355055 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6595864 0.9788187 0.8667730 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 351.2164980296 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\jr3915\Desktop\TS lab\Alternative pathway\endo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003415 0.000314 -0.001495 Ang= 0.43 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) = -0.339926092770E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000389276 -0.001130261 0.000064363 2 6 -0.000279904 0.000394580 -0.000018597 3 6 0.000218655 -0.000210524 0.000107804 4 6 -0.000647527 -0.000110601 -0.000889339 5 6 0.000829778 0.000009588 -0.000862943 6 6 -0.001186810 0.000749272 0.000326424 7 1 0.000346428 0.000182897 0.000127348 8 1 -0.000041842 -0.000079385 0.000061420 9 1 -0.000729963 0.000263011 -0.000298787 10 1 0.000170011 0.000196829 -0.000151007 11 8 0.001223713 -0.001398659 -0.000464278 12 8 0.000615329 -0.000056471 -0.000162569 13 16 -0.001438731 0.000837388 0.001321789 14 6 0.000126910 -0.000141277 0.000592146 15 1 -0.000220415 0.000149177 0.000139621 16 1 -0.000080929 0.000359502 -0.000216191 17 6 0.000262406 0.000117570 0.000729941 18 1 0.000160805 -0.000186410 0.000008509 19 1 0.000282807 0.000053775 -0.000415656 ------------------------------------------------------------------- Cartesian Forces: Max 0.001438731 RMS 0.000556524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001323422 RMS 0.000286065 Search for a local minimum. Step number 20 out of a maximum of 114 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 15 16 17 18 19 20 DE= -6.15D-05 DEPred=-4.54D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 5.86D-02 DXNew= 5.0454D+00 1.7578D-01 Trust test= 1.36D+00 RLast= 5.86D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00546 0.01317 0.01488 0.01722 0.01878 Eigenvalues --- 0.01999 0.02124 0.02264 0.02726 0.04292 Eigenvalues --- 0.04663 0.05379 0.06142 0.06685 0.07747 Eigenvalues --- 0.08790 0.09802 0.11806 0.13179 0.13510 Eigenvalues --- 0.14389 0.15833 0.15965 0.15999 0.16046 Eigenvalues --- 0.16123 0.16434 0.19356 0.21395 0.24470 Eigenvalues --- 0.24970 0.30725 0.32251 0.32576 0.32675 Eigenvalues --- 0.32766 0.33708 0.34675 0.34717 0.35377 Eigenvalues --- 0.36399 0.38057 0.38835 0.41163 0.43172 Eigenvalues --- 0.45412 0.47680 0.50767 0.60865 0.66759 Eigenvalues --- 0.89339 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-2.24156671D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.45428 -1.21002 -0.46181 0.21755 Iteration 1 RMS(Cart)= 0.02109693 RMS(Int)= 0.00012631 Iteration 2 RMS(Cart)= 0.00019655 RMS(Int)= 0.00002990 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84832 0.00017 -0.00202 0.00062 -0.00142 2.84690 R2 2.54003 -0.00113 0.00064 -0.00250 -0.00187 2.53816 R3 2.04194 -0.00029 -0.00064 -0.00066 -0.00130 2.04063 R4 2.89028 0.00012 -0.00068 0.00097 0.00030 2.89057 R5 2.09470 -0.00004 -0.00056 0.00007 -0.00048 2.09422 R6 2.73255 0.00044 0.00556 -0.00285 0.00271 2.73526 R7 2.80669 -0.00012 0.00040 0.00084 0.00126 2.80795 R8 2.51876 0.00046 0.00111 -0.00044 0.00068 2.51944 R9 2.84767 -0.00015 0.00092 -0.00128 -0.00036 2.84731 R10 2.52355 0.00077 -0.00065 0.00413 0.00348 2.52702 R11 2.82120 0.00029 -0.00043 0.00119 0.00076 2.82196 R12 2.08996 -0.00069 -0.00118 -0.00035 -0.00152 2.08843 R13 3.55911 -0.00097 -0.00118 -0.00245 -0.00364 3.55547 R14 2.04896 -0.00027 -0.00007 -0.00008 -0.00015 2.04881 R15 3.21699 -0.00132 -0.00945 -0.00346 -0.01293 3.20405 R16 2.75300 -0.00021 -0.00100 0.00228 0.00128 2.75428 R17 2.04450 -0.00008 0.00001 0.00013 0.00014 2.04464 R18 2.04221 0.00034 0.00054 0.00005 0.00058 2.04280 R19 2.03954 0.00025 0.00039 0.00024 0.00063 2.04017 R20 2.04257 0.00002 0.00028 0.00033 0.00061 2.04318 A1 2.01063 0.00008 -0.00065 -0.00069 -0.00136 2.00927 A2 2.07936 -0.00012 0.00083 0.00043 0.00124 2.08060 A3 2.19247 0.00004 0.00006 0.00039 0.00043 2.19291 A4 1.90230 0.00001 -0.00194 -0.00399 -0.00600 1.89630 A5 2.00476 -0.00008 0.00153 0.00045 0.00198 2.00674 A6 1.90142 -0.00009 0.00129 0.00125 0.00260 1.90402 A7 1.99569 -0.00006 0.00145 0.00060 0.00211 1.99780 A8 1.84547 0.00001 -0.00138 0.00224 0.00085 1.84632 A9 1.80288 0.00022 -0.00109 0.00005 -0.00106 1.80182 A10 1.95604 -0.00029 -0.00127 -0.00098 -0.00236 1.95368 A11 2.13637 -0.00010 0.00048 0.00002 0.00051 2.13688 A12 2.19069 0.00039 0.00088 0.00104 0.00194 2.19263 A13 1.96635 0.00002 -0.00009 -0.00007 -0.00025 1.96610 A14 2.17850 0.00019 0.00104 -0.00049 0.00060 2.17911 A15 2.13833 -0.00021 -0.00096 0.00055 -0.00036 2.13797 A16 1.93537 0.00001 0.00196 -0.00082 0.00109 1.93646 A17 1.97842 0.00006 -0.00186 0.00266 0.00085 1.97927 A18 1.80760 0.00006 -0.00099 -0.00081 -0.00180 1.80580 A19 1.98262 -0.00004 -0.00140 -0.00158 -0.00299 1.97963 A20 1.81797 0.00008 -0.00080 0.00182 0.00106 1.81902 A21 1.92675 -0.00015 0.00332 -0.00131 0.00199 1.92874 A22 2.02584 -0.00005 0.00009 0.00082 0.00092 2.02676 A23 2.18423 0.00014 -0.00059 -0.00030 -0.00090 2.18333 A24 2.07247 -0.00010 0.00042 -0.00049 -0.00008 2.07239 A25 2.03773 -0.00005 0.00341 0.00267 0.00613 2.04385 A26 1.68941 0.00024 -0.00124 -0.00105 -0.00227 1.68714 A27 1.85989 0.00012 0.00010 -0.00194 -0.00187 1.85802 A28 1.93340 0.00023 0.01216 0.00346 0.01569 1.94908 A29 2.15463 0.00025 0.00039 -0.00064 -0.00022 2.15441 A30 2.15417 -0.00003 -0.00087 0.00108 0.00023 2.15440 A31 1.97438 -0.00021 0.00041 -0.00045 -0.00002 1.97437 A32 2.15966 -0.00008 -0.00026 0.00064 0.00038 2.16005 A33 2.15298 0.00017 0.00092 -0.00062 0.00030 2.15328 A34 1.97041 -0.00008 -0.00063 0.00006 -0.00057 1.96984 D1 -0.90592 -0.00017 -0.00218 -0.00473 -0.00687 -0.91279 D2 3.11195 -0.00003 -0.00373 -0.00238 -0.00609 3.10586 D3 1.09989 -0.00020 -0.00417 -0.00355 -0.00770 1.09219 D4 2.27433 -0.00019 -0.00833 -0.00813 -0.01645 2.25788 D5 0.00901 -0.00005 -0.00988 -0.00579 -0.01567 -0.00666 D6 -2.00305 -0.00022 -0.01033 -0.00695 -0.01728 -2.02033 D7 0.00347 -0.00007 -0.00256 0.00112 -0.00145 0.00202 D8 -3.09908 0.00005 -0.00006 0.00041 0.00034 -3.09874 D9 3.10353 -0.00005 0.00408 0.00478 0.00886 3.11239 D10 0.00098 0.00007 0.00658 0.00407 0.01065 0.01163 D11 0.90964 0.00017 0.01231 0.00850 0.02080 0.93044 D12 -2.24544 0.00021 0.01812 0.01433 0.03244 -2.21299 D13 -3.10327 0.00003 0.01390 0.00610 0.01998 -3.08328 D14 0.02484 0.00006 0.01971 0.01193 0.03163 0.05647 D15 -1.13206 0.00027 0.01248 0.00782 0.02027 -1.11180 D16 1.99604 0.00030 0.01829 0.01366 0.03191 2.02796 D17 -0.93217 0.00014 0.01062 0.00067 0.01126 -0.92091 D18 1.11013 0.00011 0.00825 -0.00218 0.00599 1.11612 D19 -3.07093 0.00015 0.00880 -0.00050 0.00824 -3.06269 D20 -0.06080 -0.00014 -0.01566 -0.00787 -0.02352 -0.08433 D21 3.07691 -0.00012 -0.01449 -0.00967 -0.02415 3.05276 D22 3.09478 -0.00017 -0.02168 -0.01392 -0.03560 3.05918 D23 -0.05070 -0.00015 -0.02051 -0.01572 -0.03623 -0.08693 D24 -3.12754 -0.00017 -0.01413 -0.00081 -0.01496 3.14069 D25 0.01542 -0.00022 -0.01681 0.00529 -0.01154 0.00388 D26 -0.00130 -0.00014 -0.00755 0.00582 -0.00171 -0.00300 D27 -3.14153 -0.00019 -0.01022 0.01191 0.00171 -3.13981 D28 -0.82272 0.00003 0.01132 0.00421 0.01555 -0.80717 D29 -3.07696 0.00003 0.01311 0.00485 0.01800 -3.05896 D30 1.11794 0.00015 0.01071 0.00556 0.01630 1.13424 D31 2.32265 0.00000 0.01019 0.00596 0.01616 2.33881 D32 0.06841 0.00000 0.01199 0.00661 0.01861 0.08702 D33 -2.01987 0.00013 0.00958 0.00731 0.01691 -2.00296 D34 3.13907 0.00000 0.00452 -0.01116 -0.00664 3.13243 D35 0.01569 -0.00043 -0.00081 -0.01654 -0.01735 -0.00166 D36 -0.00677 0.00003 0.00580 -0.01313 -0.00732 -0.01409 D37 -3.13015 -0.00041 0.00046 -0.01851 -0.01804 3.13499 D38 0.88776 0.00016 -0.00097 0.00033 -0.00067 0.88709 D39 -2.29025 0.00005 -0.00333 0.00099 -0.00236 -2.29261 D40 3.13975 0.00021 -0.00301 0.00195 -0.00107 3.13868 D41 -0.03826 0.00011 -0.00537 0.00261 -0.00276 -0.04101 D42 -1.04624 0.00005 -0.00025 0.00068 0.00041 -1.04583 D43 2.05894 -0.00005 -0.00260 0.00134 -0.00128 2.05766 D44 -1.01916 -0.00006 0.00523 -0.00158 0.00372 -1.01544 D45 -3.01036 -0.00044 -0.00744 -0.00440 -0.01180 -3.02216 D46 1.00632 0.00000 0.00667 -0.00210 0.00462 1.01094 D47 -0.98488 -0.00037 -0.00600 -0.00491 -0.01090 -0.99578 D48 3.14074 -0.00009 0.00628 -0.00358 0.00275 -3.13970 D49 1.14954 -0.00046 -0.00639 -0.00640 -0.01277 1.13677 D50 -0.06181 -0.00004 -0.01142 0.00076 -0.01067 -0.07248 D51 1.86899 0.00026 -0.00863 -0.00092 -0.00951 1.85948 Item Value Threshold Converged? Maximum Force 0.001323 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.092395 0.001800 NO RMS Displacement 0.021103 0.001200 NO Predicted change in Energy=-5.720420D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.881151 -0.421045 -0.590200 2 6 0 -2.317243 0.765301 -1.327882 3 6 0 -1.016717 1.192655 -0.645419 4 6 0 -0.064334 0.060509 -0.507159 5 6 0 -0.650984 -1.250226 -0.963299 6 6 0 -2.025495 -1.440835 -0.411588 7 1 0 -3.914762 -0.404797 -0.277991 8 1 0 -3.035252 1.590641 -1.505114 9 1 0 0.016033 -2.114001 -0.789115 10 1 0 -2.270742 -2.384591 0.062362 11 8 0 -1.944347 0.357417 -2.665662 12 8 0 -1.645172 -2.162395 -3.286553 13 16 0 -0.924700 -0.989898 -2.806464 14 6 0 -0.800149 2.443795 -0.238907 15 1 0 0.112709 2.763579 0.245959 16 1 0 -1.520372 3.241337 -0.356241 17 6 0 1.183599 0.164584 -0.038061 18 1 0 1.858475 -0.672063 0.062541 19 1 0 1.620724 1.098399 0.287386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506514 0.000000 3 C 2.466412 1.529625 0.000000 4 C 2.858889 2.499183 1.485902 0.000000 5 C 2.408399 2.640395 2.490476 1.506734 0.000000 6 C 1.343138 2.406604 2.829766 2.471704 1.493317 7 H 1.079857 2.241309 3.329493 3.885206 3.440442 8 H 2.215332 1.108213 2.229788 3.487632 3.748175 9 H 3.361449 3.744973 3.467159 2.194186 1.105152 10 H 2.157301 3.443364 3.856192 3.342320 2.227640 11 O 2.406480 1.447438 2.374763 2.877801 2.674947 12 O 3.439515 3.586010 4.315889 3.894275 2.686628 13 S 3.010502 2.684419 3.072803 2.670279 1.881475 14 C 3.558269 2.510932 1.333231 2.508672 3.767331 15 H 4.450190 3.517778 2.130250 2.811605 4.261005 16 H 3.914013 2.776661 2.129411 3.501499 4.615029 17 C 4.143671 3.778941 2.503439 1.337244 2.494684 18 H 4.790943 4.629893 3.499301 2.135044 2.772004 19 H 4.831743 4.269382 2.799126 2.132589 3.498701 6 7 8 9 10 6 C 0.000000 7 H 2.158832 0.000000 8 H 3.377166 2.502227 0.000000 9 H 2.182548 4.316686 4.852563 0.000000 10 H 1.084182 2.595809 4.340958 2.455112 0.000000 11 O 2.884639 3.188177 2.014395 3.670480 3.881656 12 O 2.988430 4.158321 4.380767 2.999857 3.414079 13 S 2.674046 3.959292 3.578704 2.493649 3.462248 14 C 4.076964 4.220997 2.706813 4.662873 5.056354 15 H 4.762498 5.151083 3.788364 4.987135 5.676108 16 H 4.709665 4.362742 2.517850 5.588163 5.691164 17 C 3.607655 5.135664 4.688773 2.668191 4.294281 18 H 3.987610 5.789444 5.614796 2.489798 4.470256 19 H 4.497909 5.763753 5.013330 3.748786 5.227366 11 12 13 14 15 11 O 0.000000 12 O 2.612367 0.000000 13 S 1.695512 1.457503 0.000000 14 C 3.398720 5.587413 4.289301 0.000000 15 H 4.301004 6.311419 4.947939 1.081974 0.000000 16 H 3.718895 6.148383 4.925624 1.081001 1.804952 17 C 4.089685 4.895863 3.666308 3.028267 2.825287 18 H 4.792116 5.070805 4.009772 4.107033 3.858105 19 H 4.688207 5.837113 4.517973 2.819167 2.246920 16 17 18 19 16 H 0.000000 17 C 4.108419 0.000000 18 H 5.187166 1.079609 0.000000 19 H 3.856543 1.081205 1.800448 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180873 -1.325001 -1.369301 2 6 0 0.394264 -1.459713 0.016575 3 6 0 1.522393 -0.439615 0.179300 4 6 0 1.078252 0.937723 -0.157719 5 6 0 -0.332108 0.979560 -0.686286 6 6 0 -0.548177 -0.080384 -1.715765 7 1 0 -0.291246 -2.207261 -1.982103 8 1 0 0.663548 -2.493012 0.313077 9 1 0 -0.646666 1.985504 -1.018686 10 1 0 -1.013500 0.193245 -2.656005 11 8 0 -0.614672 -1.089032 0.985966 12 8 0 -2.732557 0.274147 0.292593 13 16 0 -1.366712 0.416676 0.780924 14 6 0 2.746045 -0.784673 0.580693 15 1 0 3.555859 -0.077199 0.700485 16 1 0 3.031556 -1.800485 0.815582 17 6 0 1.824248 2.038094 -0.013171 18 1 0 1.486238 3.030328 -0.271584 19 1 0 2.835181 2.025200 0.370042 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6640442 0.9784484 0.8645258 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 351.2092035441 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\jr3915\Desktop\TS lab\Alternative pathway\endo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.009288 0.001053 -0.004050 Ang= 1.17 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) = -0.340599759606E-01 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178837 -0.000264343 0.000103489 2 6 0.000120748 0.000773990 -0.000438152 3 6 0.000598146 0.000058290 0.000152686 4 6 0.001426762 0.000478987 0.000411776 5 6 0.000527164 -0.000102032 0.000254622 6 6 -0.000414096 -0.000432431 0.000270267 7 1 -0.000122905 0.000107690 -0.000075759 8 1 -0.000007459 -0.000036074 0.000081805 9 1 -0.000282518 -0.000012513 -0.000327308 10 1 0.000261701 0.000076598 -0.000033783 11 8 -0.000412406 -0.000130682 -0.000149203 12 8 0.000487737 0.000831722 0.000215393 13 16 -0.000109765 -0.000938434 0.000185570 14 6 0.000064715 -0.000719409 0.000474709 15 1 -0.000187054 0.000148318 -0.000091572 16 1 0.000035388 0.000178841 -0.000192235 17 6 -0.001571757 0.000246442 -0.000695029 18 1 -0.000112148 -0.000044794 -0.000068955 19 1 -0.000123415 -0.000220165 -0.000078320 ------------------------------------------------------------------- Cartesian Forces: Max 0.001571757 RMS 0.000437772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001983532 RMS 0.000256745 Search for a local minimum. Step number 21 out of a maximum of 114 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 16 17 18 19 20 21 DE= -6.74D-05 DEPred=-5.72D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 5.0454D+00 3.4865D-01 Trust test= 1.18D+00 RLast= 1.16D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 1 0 0 1 ITU= 0 Eigenvalues --- 0.00453 0.01226 0.01459 0.01731 0.01907 Eigenvalues --- 0.01970 0.02123 0.02200 0.02670 0.04306 Eigenvalues --- 0.04378 0.05461 0.06155 0.06744 0.07642 Eigenvalues --- 0.08838 0.09867 0.11799 0.13150 0.13527 Eigenvalues --- 0.14600 0.15818 0.15968 0.16000 0.16068 Eigenvalues --- 0.16120 0.16375 0.19348 0.21265 0.24527 Eigenvalues --- 0.24909 0.30589 0.32194 0.32573 0.32680 Eigenvalues --- 0.32875 0.33667 0.34443 0.34715 0.35404 Eigenvalues --- 0.36470 0.38056 0.39138 0.42554 0.45518 Eigenvalues --- 0.46093 0.48489 0.51531 0.61644 0.68115 Eigenvalues --- 0.89652 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.15192574D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79528 0.92387 -0.60833 -0.31747 0.20665 Iteration 1 RMS(Cart)= 0.00507844 RMS(Int)= 0.00003144 Iteration 2 RMS(Cart)= 0.00001461 RMS(Int)= 0.00002965 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84690 0.00050 -0.00047 0.00136 0.00088 2.84778 R2 2.53816 0.00030 0.00062 0.00005 0.00066 2.53882 R3 2.04063 0.00010 -0.00014 0.00011 -0.00004 2.04060 R4 2.89057 0.00023 -0.00033 0.00094 0.00062 2.89120 R5 2.09422 -0.00004 -0.00025 0.00007 -0.00018 2.09404 R6 2.73526 0.00006 0.00274 -0.00200 0.00073 2.73599 R7 2.80795 -0.00037 -0.00040 -0.00001 -0.00036 2.80758 R8 2.51944 -0.00032 0.00058 -0.00069 -0.00012 2.51933 R9 2.84731 0.00009 0.00099 -0.00056 0.00045 2.84776 R10 2.52702 -0.00198 -0.00144 -0.00194 -0.00338 2.52364 R11 2.82196 0.00028 -0.00011 0.00094 0.00082 2.82278 R12 2.08843 -0.00021 -0.00074 0.00005 -0.00069 2.08774 R13 3.55547 -0.00031 -0.00155 -0.00052 -0.00207 3.55340 R14 2.04881 -0.00014 -0.00029 -0.00014 -0.00042 2.04838 R15 3.20405 0.00021 -0.00046 -0.00050 -0.00098 3.20307 R16 2.75428 -0.00098 -0.00148 -0.00019 -0.00167 2.75261 R17 2.04464 -0.00016 -0.00023 -0.00014 -0.00037 2.04426 R18 2.04280 0.00013 0.00057 -0.00004 0.00053 2.04333 R19 2.04017 -0.00004 0.00033 -0.00022 0.00011 2.04028 R20 2.04318 -0.00026 -0.00012 -0.00039 -0.00051 2.04267 A1 2.00927 0.00002 0.00019 -0.00028 -0.00007 2.00919 A2 2.08060 -0.00015 -0.00033 -0.00036 -0.00071 2.07989 A3 2.19291 0.00013 0.00021 0.00065 0.00084 2.19374 A4 1.89630 -0.00006 0.00066 -0.00220 -0.00156 1.89475 A5 2.00674 -0.00005 -0.00034 0.00019 -0.00017 2.00657 A6 1.90402 -0.00005 -0.00069 0.00013 -0.00047 1.90355 A7 1.99780 0.00009 0.00013 0.00030 0.00047 1.99827 A8 1.84632 0.00000 -0.00020 0.00171 0.00146 1.84778 A9 1.80182 0.00007 0.00033 0.00021 0.00052 1.80234 A10 1.95368 0.00000 0.00007 -0.00025 -0.00021 1.95347 A11 2.13688 -0.00004 -0.00022 0.00000 -0.00022 2.13666 A12 2.19263 0.00004 0.00018 0.00026 0.00043 2.19306 A13 1.96610 0.00020 -0.00013 0.00023 0.00010 1.96620 A14 2.17911 -0.00012 0.00082 -0.00072 0.00012 2.17922 A15 2.13797 -0.00008 -0.00071 0.00048 -0.00022 2.13775 A16 1.93646 0.00005 0.00062 -0.00028 0.00031 1.93677 A17 1.97927 0.00020 -0.00065 0.00231 0.00170 1.98097 A18 1.80580 -0.00015 -0.00080 -0.00078 -0.00155 1.80425 A19 1.97963 -0.00007 -0.00024 -0.00053 -0.00079 1.97885 A20 1.81902 0.00008 0.00051 0.00098 0.00151 1.82054 A21 1.92874 -0.00013 0.00063 -0.00192 -0.00132 1.92742 A22 2.02676 -0.00015 -0.00043 0.00009 -0.00031 2.02645 A23 2.18333 0.00031 0.00054 0.00083 0.00136 2.18469 A24 2.07239 -0.00015 -0.00014 -0.00090 -0.00105 2.07134 A25 2.04385 -0.00013 -0.00080 0.00116 0.00045 2.04431 A26 1.68714 0.00016 0.00053 -0.00034 0.00027 1.68741 A27 1.85802 0.00006 0.00191 -0.00045 0.00140 1.85942 A28 1.94908 -0.00005 0.00208 0.00021 0.00234 1.95142 A29 2.15441 0.00024 0.00110 0.00021 0.00134 2.15575 A30 2.15440 -0.00006 -0.00086 0.00057 -0.00026 2.15414 A31 1.97437 -0.00017 -0.00031 -0.00078 -0.00107 1.97330 A32 2.16005 -0.00017 -0.00060 -0.00017 -0.00076 2.15928 A33 2.15328 0.00007 0.00100 -0.00047 0.00054 2.15383 A34 1.96984 0.00010 -0.00041 0.00063 0.00022 1.97006 D1 -0.91279 0.00008 0.00100 -0.00187 -0.00085 -0.91364 D2 3.10586 0.00005 0.00051 -0.00049 0.00002 3.10588 D3 1.09219 0.00003 0.00074 -0.00096 -0.00021 1.09198 D4 2.25788 0.00006 -0.00073 -0.00207 -0.00279 2.25509 D5 -0.00666 0.00003 -0.00122 -0.00068 -0.00192 -0.00858 D6 -2.02033 0.00001 -0.00099 -0.00115 -0.00215 -2.02248 D7 0.00202 -0.00002 -0.00127 0.00043 -0.00085 0.00117 D8 -3.09874 -0.00002 -0.00041 -0.00027 -0.00070 -3.09943 D9 3.11239 0.00000 0.00058 0.00062 0.00120 3.11359 D10 0.01163 0.00000 0.00145 -0.00009 0.00135 0.01298 D11 0.93044 0.00005 0.00045 0.00400 0.00445 0.93489 D12 -2.21299 0.00003 0.00110 0.00677 0.00787 -2.20512 D13 -3.08328 0.00000 0.00068 0.00257 0.00323 -3.08005 D14 0.05647 -0.00002 0.00132 0.00534 0.00666 0.06313 D15 -1.11180 0.00012 0.00103 0.00402 0.00500 -1.10680 D16 2.02796 0.00011 0.00167 0.00679 0.00842 2.03638 D17 -0.92091 -0.00008 -0.00026 -0.00096 -0.00128 -0.92219 D18 1.11612 -0.00017 0.00006 -0.00255 -0.00255 1.11356 D19 -3.06269 -0.00004 0.00030 -0.00137 -0.00113 -3.06382 D20 -0.08433 -0.00015 -0.00140 -0.00400 -0.00540 -0.08973 D21 3.05276 -0.00015 0.00044 -0.00675 -0.00630 3.04646 D22 3.05918 -0.00013 -0.00206 -0.00687 -0.00896 3.05022 D23 -0.08693 -0.00014 -0.00022 -0.00962 -0.00985 -0.09678 D24 3.14069 0.00004 -0.00238 -0.00460 -0.00699 3.13370 D25 0.00388 -0.00018 -0.00711 -0.00320 -0.01032 -0.00644 D26 -0.00300 0.00003 -0.00165 -0.00144 -0.00308 -0.00609 D27 -3.13981 -0.00020 -0.00638 -0.00004 -0.00641 3.13696 D28 -0.80717 0.00005 0.00121 0.00198 0.00321 -0.80396 D29 -3.05896 -0.00007 0.00156 0.00099 0.00259 -3.05637 D30 1.13424 0.00009 0.00165 0.00259 0.00428 1.13852 D31 2.33881 0.00005 -0.00057 0.00465 0.00408 2.34289 D32 0.08702 -0.00006 -0.00022 0.00367 0.00346 0.09048 D33 -2.00296 0.00009 -0.00013 0.00527 0.00515 -1.99781 D34 3.13243 0.00002 0.00110 0.00093 0.00201 3.13445 D35 -0.00166 0.00001 -0.00149 0.00276 0.00127 -0.00040 D36 -0.01409 0.00001 0.00311 -0.00208 0.00104 -0.01306 D37 3.13499 0.00000 0.00052 -0.00024 0.00029 3.13528 D38 0.88709 -0.00010 0.00008 0.00008 0.00016 0.88725 D39 -2.29261 -0.00009 -0.00071 0.00079 0.00007 -2.29253 D40 3.13868 0.00016 -0.00048 0.00258 0.00211 3.14079 D41 -0.04101 0.00017 -0.00127 0.00329 0.00202 -0.03899 D42 -1.04583 0.00001 0.00049 0.00060 0.00105 -1.04478 D43 2.05766 0.00002 -0.00030 0.00130 0.00097 2.05863 D44 -1.01544 0.00004 -0.00053 -0.00127 -0.00172 -1.01716 D45 -3.02216 0.00002 -0.00350 -0.00124 -0.00472 -3.02688 D46 1.01094 0.00006 0.00002 -0.00150 -0.00141 1.00953 D47 -0.99578 0.00004 -0.00296 -0.00147 -0.00441 -1.00019 D48 -3.13970 -0.00004 0.00036 -0.00256 -0.00214 3.14134 D49 1.13677 -0.00006 -0.00262 -0.00254 -0.00514 1.13163 D50 -0.07248 0.00010 0.00021 0.00167 0.00187 -0.07061 D51 1.85948 0.00023 0.00307 0.00106 0.00420 1.86368 Item Value Threshold Converged? Maximum Force 0.001984 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.026737 0.001800 NO RMS Displacement 0.005078 0.001200 NO Predicted change in Energy=-1.432218D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.881903 -0.418582 -0.590739 2 6 0 -2.316036 0.766106 -1.330536 3 6 0 -1.016362 1.192738 -0.645268 4 6 0 -0.063865 0.060766 -0.508444 5 6 0 -0.651961 -1.250682 -0.961446 6 6 0 -2.027070 -1.439016 -0.409272 7 1 0 -3.915355 -0.399286 -0.278243 8 1 0 -3.033185 1.591590 -1.509982 9 1 0 0.012931 -2.115484 -0.786565 10 1 0 -2.271963 -2.381644 0.066590 11 8 0 -1.942134 0.354350 -2.667266 12 8 0 -1.637992 -2.166185 -3.286608 13 16 0 -0.922457 -0.992678 -2.804295 14 6 0 -0.802819 2.442239 -0.232366 15 1 0 0.105905 2.761509 0.260108 16 1 0 -1.521489 3.240857 -0.354406 17 6 0 1.184089 0.165073 -0.044580 18 1 0 1.859100 -0.671891 0.053059 19 1 0 1.622686 1.098586 0.278852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506981 0.000000 3 C 2.465678 1.529955 0.000000 4 C 2.859700 2.499123 1.485709 0.000000 5 C 2.408829 2.640607 2.490593 1.506972 0.000000 6 C 1.343485 2.407237 2.829020 2.472520 1.493751 7 H 1.079837 2.241267 3.327673 3.885694 3.441131 8 H 2.215556 1.108119 2.230334 3.487601 3.748284 9 H 3.361233 3.744804 3.467527 2.195294 1.104784 10 H 2.158175 3.444160 3.854800 3.342414 2.227182 11 O 2.406772 1.447824 2.376642 2.876561 2.674041 12 O 3.445162 3.589470 4.318040 3.892991 2.686406 13 S 3.011452 2.684651 3.073477 2.667931 1.880379 14 C 3.554620 2.511021 1.333170 2.508722 3.767224 15 H 4.445663 3.518179 2.130782 2.813096 4.261952 16 H 3.911275 2.776423 2.129447 3.501624 4.615029 17 C 4.143818 3.777009 2.501780 1.335454 2.493208 18 H 4.791216 4.627519 3.497539 2.133042 2.769413 19 H 4.832113 4.267811 2.797756 2.131047 3.497345 6 7 8 9 10 6 C 0.000000 7 H 2.159589 0.000000 8 H 3.377633 2.501798 0.000000 9 H 2.182101 4.316846 4.852274 0.000000 10 H 1.083958 2.597959 4.341847 2.453458 0.000000 11 O 2.884772 3.188886 2.015059 3.668705 3.881806 12 O 2.993195 4.166362 4.384500 2.996386 3.419397 13 S 2.674980 3.961122 3.578947 2.491360 3.463000 14 C 4.073601 4.214765 2.707478 4.663199 5.051495 15 H 4.758368 5.143051 3.788907 4.988911 5.669544 16 H 4.707423 4.357411 2.518067 5.588524 5.687967 17 C 3.607997 5.135896 4.686977 2.668913 4.294464 18 H 3.988051 5.790372 5.612566 2.489431 4.470919 19 H 4.498184 5.764016 5.011997 3.749223 5.227366 11 12 13 14 15 11 O 0.000000 12 O 2.613271 0.000000 13 S 1.694993 1.456617 0.000000 14 C 3.403830 5.591376 4.292760 0.000000 15 H 4.307946 6.316846 4.953990 1.081778 0.000000 16 H 3.722659 6.152031 4.927841 1.081282 1.804387 17 C 4.085043 4.889749 3.659775 3.027961 2.827860 18 H 4.785679 5.061219 4.000554 4.106713 3.860674 19 H 4.684170 5.831231 4.511866 2.819543 2.250842 16 17 18 19 16 H 0.000000 17 C 4.108112 0.000000 18 H 5.186907 1.079668 0.000000 19 H 3.856965 1.080936 1.800407 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174425 -1.334710 -1.361844 2 6 0 0.398485 -1.459134 0.026423 3 6 0 1.524141 -0.434758 0.182348 4 6 0 1.074955 0.939478 -0.159760 5 6 0 -0.334263 0.973750 -0.692578 6 6 0 -0.544556 -0.092972 -1.716869 7 1 0 -0.279147 -2.221262 -1.969387 8 1 0 0.669979 -2.489768 0.329756 9 1 0 -0.652883 1.975849 -1.031440 10 1 0 -1.008157 0.174965 -2.659339 11 8 0 -0.614036 -1.084681 0.991192 12 8 0 -2.734058 0.273358 0.290892 13 16 0 -1.368331 0.417938 0.776299 14 6 0 2.750546 -0.775256 0.578999 15 1 0 3.561063 -0.067203 0.688393 16 1 0 3.037588 -1.788708 0.823318 17 6 0 1.814212 2.042260 -0.015504 18 1 0 1.471078 3.032173 -0.276300 19 1 0 2.823954 2.035590 0.370240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6645108 0.9786866 0.8643428 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 351.2143474100 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\jr3915\Desktop\TS lab\Alternative pathway\endo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002435 0.000350 -0.001304 Ang= 0.32 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) = -0.340741694611E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226872 -0.000391743 0.000143664 2 6 0.000277787 0.000411403 -0.000514167 3 6 0.000160336 0.000089863 0.000090654 4 6 -0.000647175 0.000078521 -0.000181972 5 6 0.000091162 -0.000051919 0.000426945 6 6 -0.000420012 0.000077123 -0.000038724 7 1 -0.000096783 0.000014942 -0.000105292 8 1 0.000044497 -0.000041532 0.000036167 9 1 -0.000082370 -0.000067303 -0.000155543 10 1 0.000136607 0.000064295 0.000010059 11 8 -0.000620584 0.000164029 0.000192777 12 8 0.000018504 0.000288702 0.000079376 13 16 0.000410419 -0.000417604 -0.000075100 14 6 -0.000010187 -0.000486251 0.000174188 15 1 -0.000069346 0.000083636 -0.000121425 16 1 0.000001452 0.000035058 -0.000002463 17 6 0.000522820 0.000265625 0.000024599 18 1 0.000032809 -0.000055918 0.000027630 19 1 0.000023192 -0.000060926 -0.000011374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000647175 RMS 0.000238191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000566708 RMS 0.000107404 Search for a local minimum. Step number 22 out of a maximum of 114 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 16 17 18 19 20 21 22 DE= -1.42D-05 DEPred=-1.43D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 3.13D-02 DXNew= 5.0454D+00 9.3800D-02 Trust test= 9.91D-01 RLast= 3.13D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 1 0 0 ITU= 1 0 Eigenvalues --- 0.00406 0.01148 0.01553 0.01788 0.01901 Eigenvalues --- 0.02028 0.02105 0.02219 0.02596 0.04337 Eigenvalues --- 0.04440 0.05164 0.05885 0.06814 0.07924 Eigenvalues --- 0.08848 0.09879 0.11815 0.13114 0.13505 Eigenvalues --- 0.14170 0.15813 0.15969 0.15996 0.16020 Eigenvalues --- 0.16118 0.16291 0.19326 0.21235 0.24701 Eigenvalues --- 0.24995 0.30652 0.32292 0.32584 0.32697 Eigenvalues --- 0.32890 0.33662 0.34477 0.34753 0.35376 Eigenvalues --- 0.36777 0.38060 0.39787 0.42537 0.45761 Eigenvalues --- 0.46054 0.51000 0.59103 0.66651 0.70415 Eigenvalues --- 0.89158 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.59055283D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18016 -0.04621 -0.38964 0.19523 0.06045 Iteration 1 RMS(Cart)= 0.00398958 RMS(Int)= 0.00000817 Iteration 2 RMS(Cart)= 0.00000722 RMS(Int)= 0.00000695 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84778 0.00025 0.00045 0.00042 0.00087 2.84865 R2 2.53882 -0.00021 -0.00033 0.00013 -0.00021 2.53861 R3 2.04060 0.00006 -0.00011 0.00020 0.00009 2.04068 R4 2.89120 0.00001 0.00032 -0.00002 0.00030 2.89149 R5 2.09404 -0.00007 -0.00002 -0.00025 -0.00027 2.09377 R6 2.73599 -0.00027 -0.00036 0.00017 -0.00020 2.73579 R7 2.80758 -0.00015 -0.00010 -0.00044 -0.00053 2.80705 R8 2.51933 -0.00034 -0.00004 -0.00074 -0.00078 2.51854 R9 2.84776 0.00007 0.00003 0.00027 0.00031 2.84807 R10 2.52364 0.00057 -0.00012 0.00108 0.00096 2.52461 R11 2.82278 0.00007 0.00045 0.00018 0.00062 2.82340 R12 2.08774 -0.00002 -0.00032 -0.00017 -0.00049 2.08725 R13 3.55340 0.00001 -0.00141 0.00035 -0.00106 3.55234 R14 2.04838 -0.00008 -0.00021 -0.00022 -0.00043 2.04796 R15 3.20307 0.00032 0.00054 -0.00054 0.00000 3.20308 R16 2.75261 -0.00027 -0.00021 -0.00064 -0.00085 2.75176 R17 2.04426 -0.00009 -0.00014 -0.00025 -0.00038 2.04388 R18 2.04333 0.00003 0.00026 0.00008 0.00034 2.04367 R19 2.04028 0.00007 0.00015 0.00015 0.00030 2.04058 R20 2.04267 -0.00005 -0.00011 -0.00015 -0.00026 2.04241 A1 2.00919 0.00008 0.00002 0.00022 0.00024 2.00944 A2 2.07989 -0.00011 -0.00032 -0.00055 -0.00087 2.07902 A3 2.19374 0.00003 0.00032 0.00032 0.00064 2.19438 A4 1.89475 -0.00008 -0.00058 -0.00033 -0.00091 1.89383 A5 2.00657 0.00001 -0.00036 0.00003 -0.00034 2.00623 A6 1.90355 -0.00003 -0.00030 -0.00068 -0.00096 1.90259 A7 1.99827 0.00006 0.00003 0.00022 0.00025 1.99851 A8 1.84778 0.00008 0.00094 0.00062 0.00154 1.84932 A9 1.80234 -0.00003 0.00043 0.00018 0.00061 1.80295 A10 1.95347 0.00007 -0.00004 0.00023 0.00022 1.95368 A11 2.13666 -0.00005 -0.00021 -0.00015 -0.00038 2.13628 A12 2.19306 -0.00001 0.00025 -0.00008 0.00016 2.19322 A13 1.96620 0.00000 -0.00007 -0.00009 -0.00014 1.96606 A14 2.17922 -0.00005 0.00010 -0.00010 -0.00001 2.17921 A15 2.13775 0.00005 -0.00004 0.00019 0.00014 2.13789 A16 1.93677 0.00005 -0.00024 0.00115 0.00091 1.93768 A17 1.98097 0.00009 0.00098 0.00075 0.00172 1.98269 A18 1.80425 -0.00008 -0.00063 -0.00116 -0.00179 1.80246 A19 1.97885 -0.00001 -0.00038 0.00032 -0.00006 1.97878 A20 1.82054 -0.00001 0.00110 -0.00065 0.00045 1.82099 A21 1.92742 -0.00006 -0.00086 -0.00072 -0.00159 1.92583 A22 2.02645 -0.00002 -0.00006 -0.00013 -0.00019 2.02626 A23 2.18469 0.00012 0.00050 0.00080 0.00130 2.18599 A24 2.07134 -0.00009 -0.00043 -0.00067 -0.00110 2.07024 A25 2.04431 -0.00007 -0.00025 -0.00010 -0.00032 2.04398 A26 1.68741 0.00001 0.00025 0.00034 0.00061 1.68802 A27 1.85942 0.00000 0.00062 0.00031 0.00092 1.86034 A28 1.95142 -0.00013 -0.00005 0.00002 -0.00004 1.95139 A29 2.15575 0.00011 0.00050 0.00089 0.00139 2.15714 A30 2.15414 -0.00003 0.00000 -0.00040 -0.00040 2.15374 A31 1.97330 -0.00008 -0.00050 -0.00049 -0.00099 1.97231 A32 2.15928 -0.00003 -0.00020 -0.00034 -0.00054 2.15874 A33 2.15383 0.00006 0.00023 0.00050 0.00073 2.15455 A34 1.97006 -0.00003 -0.00002 -0.00016 -0.00018 1.96988 D1 -0.91364 0.00005 -0.00043 0.00102 0.00059 -0.91305 D2 3.10588 0.00004 0.00034 0.00099 0.00133 3.10721 D3 1.09198 0.00009 0.00021 0.00121 0.00142 1.09339 D4 2.25509 0.00006 -0.00122 0.00130 0.00008 2.25517 D5 -0.00858 0.00004 -0.00045 0.00128 0.00083 -0.00775 D6 -2.02248 0.00010 -0.00058 0.00149 0.00091 -2.02157 D7 0.00117 0.00001 0.00002 -0.00142 -0.00140 -0.00023 D8 -3.09943 -0.00001 -0.00019 -0.00130 -0.00150 -3.10093 D9 3.11359 0.00001 0.00086 -0.00174 -0.00088 3.11271 D10 0.01298 -0.00001 0.00064 -0.00162 -0.00098 0.01201 D11 0.93489 -0.00001 0.00074 0.00243 0.00317 0.93805 D12 -2.20512 -0.00001 0.00196 0.00318 0.00514 -2.19998 D13 -3.08005 -0.00002 -0.00024 0.00235 0.00211 -3.07794 D14 0.06313 -0.00002 0.00098 0.00310 0.00409 0.06721 D15 -1.10680 0.00002 0.00087 0.00306 0.00393 -1.10287 D16 2.03638 0.00002 0.00210 0.00381 0.00590 2.04228 D17 -0.92219 -0.00005 -0.00213 0.00053 -0.00161 -0.92380 D18 1.11356 -0.00012 -0.00246 0.00013 -0.00233 1.11123 D19 -3.06382 -0.00003 -0.00181 0.00074 -0.00108 -3.06490 D20 -0.08973 -0.00012 -0.00055 -0.00456 -0.00511 -0.09484 D21 3.04646 -0.00012 -0.00049 -0.00619 -0.00668 3.03978 D22 3.05022 -0.00012 -0.00182 -0.00534 -0.00717 3.04305 D23 -0.09678 -0.00012 -0.00176 -0.00697 -0.00873 -0.10551 D24 3.13370 0.00008 -0.00055 0.00097 0.00042 3.13411 D25 -0.00644 -0.00001 -0.00131 -0.00065 -0.00196 -0.00841 D26 -0.00609 0.00008 0.00085 0.00183 0.00267 -0.00342 D27 3.13696 -0.00001 0.00008 0.00021 0.00029 3.13725 D28 -0.80396 0.00009 0.00001 0.00369 0.00369 -0.80027 D29 -3.05637 -0.00001 -0.00008 0.00160 0.00152 -3.05485 D30 1.13852 0.00006 0.00085 0.00283 0.00368 1.14220 D31 2.34289 0.00009 -0.00005 0.00528 0.00522 2.34811 D32 0.09048 -0.00002 -0.00014 0.00319 0.00305 0.09353 D33 -1.99781 0.00006 0.00079 0.00442 0.00521 -1.99260 D34 3.13445 -0.00002 -0.00203 0.00237 0.00034 3.13478 D35 -0.00040 -0.00001 -0.00371 0.00339 -0.00032 -0.00072 D36 -0.01306 -0.00002 -0.00196 0.00058 -0.00138 -0.01444 D37 3.13528 0.00000 -0.00364 0.00160 -0.00203 3.13324 D38 0.88725 -0.00007 0.00033 -0.00047 -0.00013 0.88712 D39 -2.29253 -0.00004 0.00055 -0.00054 0.00002 -2.29252 D40 3.14079 0.00009 0.00115 0.00183 0.00299 -3.13941 D41 -0.03899 0.00012 0.00137 0.00176 0.00313 -0.03586 D42 -1.04478 0.00001 0.00061 0.00071 0.00131 -1.04347 D43 2.05863 0.00003 0.00083 0.00064 0.00146 2.06008 D44 -1.01716 -0.00005 -0.00187 0.00027 -0.00159 -1.01874 D45 -3.02688 0.00008 -0.00206 0.00004 -0.00203 -3.02891 D46 1.00953 -0.00003 -0.00195 0.00083 -0.00112 1.00841 D47 -1.00019 0.00010 -0.00215 0.00059 -0.00156 -1.00175 D48 3.14134 -0.00008 -0.00221 0.00044 -0.00177 3.13957 D49 1.13163 0.00005 -0.00241 0.00020 -0.00221 1.12941 D50 -0.07061 0.00010 0.00269 -0.00098 0.00171 -0.06890 D51 1.86368 0.00007 0.00348 -0.00047 0.00301 1.86670 Item Value Threshold Converged? Maximum Force 0.000567 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.016279 0.001800 NO RMS Displacement 0.003990 0.001200 NO Predicted change in Energy=-4.560047D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.882999 -0.417105 -0.592538 2 6 0 -2.314940 0.766831 -1.332794 3 6 0 -1.016259 1.192429 -0.644656 4 6 0 -0.063607 0.060850 -0.508709 5 6 0 -0.653011 -1.251214 -0.958760 6 6 0 -2.029190 -1.437647 -0.407712 7 1 0 -3.917155 -0.396049 -0.282335 8 1 0 -3.031255 1.592563 -1.513538 9 1 0 0.010108 -2.117038 -0.783829 10 1 0 -2.273962 -2.379256 0.069716 11 8 0 -1.940392 0.352451 -2.668418 12 8 0 -1.634390 -2.168016 -3.285476 13 16 0 -0.920409 -0.994723 -2.801700 14 6 0 -0.805079 2.440351 -0.227127 15 1 0 0.102100 2.760616 0.267099 16 1 0 -1.524512 3.238590 -0.348767 17 6 0 1.186487 0.166086 -0.049373 18 1 0 1.861527 -0.671179 0.047271 19 1 0 1.627060 1.099825 0.270238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507440 0.000000 3 C 2.465367 1.530111 0.000000 4 C 2.860846 2.499204 1.485429 0.000000 5 C 2.408881 2.640912 2.490382 1.507135 0.000000 6 C 1.343375 2.407728 2.828334 2.473704 1.494081 7 H 1.079883 2.241171 3.327121 3.887137 3.441438 8 H 2.215623 1.107976 2.230532 3.487515 3.748452 9 H 3.361017 3.744851 3.467762 2.196434 1.104526 10 H 2.158597 3.444789 3.853450 3.342807 2.226594 11 O 2.406243 1.447719 2.378066 2.876056 2.674327 12 O 3.446249 3.590186 4.318403 3.891739 2.686491 13 S 3.010947 2.684301 3.073380 2.665737 1.879819 14 C 3.551948 2.510547 1.332755 2.508206 3.766440 15 H 4.443839 3.518084 2.131017 2.813907 4.262360 16 H 3.907559 2.775369 2.129001 3.501122 4.614103 17 C 4.146789 3.777307 2.501965 1.335963 2.493888 18 H 4.794209 4.627669 3.497634 2.133335 2.769736 19 H 4.835917 4.268484 2.798703 2.131803 3.498078 6 7 8 9 10 6 C 0.000000 7 H 2.159875 0.000000 8 H 3.377745 2.501051 0.000000 9 H 2.182149 4.317025 4.852165 0.000000 10 H 1.083733 2.599449 4.342296 2.452402 0.000000 11 O 2.884984 3.187670 2.015343 3.668038 3.882122 12 O 2.995134 4.167702 4.385538 2.994196 3.422132 13 S 2.675211 3.960568 3.578977 2.489429 3.463245 14 C 4.070618 4.211084 2.707297 4.663073 5.047211 15 H 4.756383 5.140119 3.788526 4.990433 5.665943 16 H 4.703761 4.351982 2.517215 5.588120 5.683044 17 C 3.611224 5.139789 4.686999 2.671319 4.297400 18 H 3.991511 5.794610 5.612483 2.491784 4.474404 19 H 4.501838 5.768994 5.012439 3.751506 5.230887 11 12 13 14 15 11 O 0.000000 12 O 2.612882 0.000000 13 S 1.694995 1.456167 0.000000 14 C 3.407075 5.592700 4.294352 0.000000 15 H 4.311414 6.318829 4.956372 1.081575 0.000000 16 H 3.726061 6.153675 4.929782 1.081464 1.803778 17 C 4.083075 4.886485 3.655378 3.028236 2.829777 18 H 4.783030 5.056595 3.995057 4.107031 3.862787 19 H 4.681985 5.827430 4.507054 2.821291 2.254715 16 17 18 19 16 H 0.000000 17 C 4.108458 0.000000 18 H 5.187330 1.079829 0.000000 19 H 3.858741 1.080799 1.800318 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173069 -1.342642 -1.354705 2 6 0 0.399891 -1.458912 0.034745 3 6 0 1.524836 -0.432490 0.183728 4 6 0 1.073496 0.939708 -0.162482 5 6 0 -0.334803 0.969474 -0.698452 6 6 0 -0.543269 -0.103240 -1.717326 7 1 0 -0.276917 -2.233239 -1.956535 8 1 0 0.672472 -2.487554 0.343300 9 1 0 -0.656087 1.968773 -1.042191 10 1 0 -1.005533 0.160378 -2.661410 11 8 0 -0.614149 -1.080447 0.996190 12 8 0 -2.734082 0.273874 0.289899 13 16 0 -1.368261 0.421041 0.772909 14 6 0 2.752736 -0.770678 0.576319 15 1 0 3.563602 -0.062722 0.681664 16 1 0 3.040953 -1.783278 0.823578 17 6 0 1.809725 2.045040 -0.017546 18 1 0 1.464368 3.033559 -0.281344 19 1 0 2.817886 2.042449 0.371981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6644442 0.9791481 0.8642129 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 351.2145742697 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\jr3915\Desktop\TS lab\Alternative pathway\endo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002062 0.000052 -0.000483 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) = -0.340803204880E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000182359 -0.000164497 0.000162604 2 6 0.000226594 0.000026876 -0.000376052 3 6 -0.000050141 -0.000302377 -0.000094712 4 6 0.000023906 -0.000124654 0.000085524 5 6 -0.000065668 0.000119092 0.000480328 6 6 -0.000089533 0.000175380 -0.000156710 7 1 -0.000061148 -0.000038762 -0.000084052 8 1 0.000051720 -0.000001272 -0.000007050 9 1 0.000045549 -0.000069728 0.000035750 10 1 0.000010702 0.000007515 0.000041009 11 8 -0.000590430 0.000344626 0.000310242 12 8 -0.000192661 -0.000027376 -0.000005510 13 16 0.000617468 -0.000148644 -0.000319186 14 6 -0.000012628 0.000172061 0.000109401 15 1 0.000008619 0.000009326 -0.000017163 16 1 0.000003655 0.000007853 0.000038852 17 6 -0.000038993 0.000037061 -0.000235136 18 1 -0.000028313 0.000001207 0.000026965 19 1 -0.000041057 -0.000023688 0.000004897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617468 RMS 0.000185280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000394324 RMS 0.000081766 Search for a local minimum. Step number 23 out of a maximum of 114 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 16 17 18 19 20 21 22 23 DE= -6.15D-06 DEPred=-4.56D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 5.0454D+00 6.8463D-02 Trust test= 1.35D+00 RLast= 2.28D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 1 0 ITU= 0 1 0 Eigenvalues --- 0.00322 0.01099 0.01542 0.01748 0.01866 Eigenvalues --- 0.01953 0.02050 0.02182 0.02562 0.04198 Eigenvalues --- 0.04387 0.04609 0.06020 0.06950 0.08303 Eigenvalues --- 0.08587 0.09770 0.12061 0.13276 0.13750 Eigenvalues --- 0.13827 0.15940 0.15968 0.16001 0.16075 Eigenvalues --- 0.16118 0.16614 0.19260 0.21480 0.24590 Eigenvalues --- 0.24960 0.31784 0.32273 0.32591 0.32670 Eigenvalues --- 0.33423 0.34071 0.34611 0.34821 0.35483 Eigenvalues --- 0.36499 0.38048 0.40404 0.41984 0.45474 Eigenvalues --- 0.47469 0.55595 0.60360 0.66504 0.71594 Eigenvalues --- 0.89681 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.61929353D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26865 -0.08802 -0.16215 -0.13071 0.11223 Iteration 1 RMS(Cart)= 0.00439619 RMS(Int)= 0.00000534 Iteration 2 RMS(Cart)= 0.00000867 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84865 0.00007 0.00051 0.00031 0.00082 2.84947 R2 2.53861 -0.00019 0.00005 -0.00078 -0.00072 2.53789 R3 2.04068 0.00003 0.00004 0.00002 0.00006 2.04074 R4 2.89149 -0.00006 0.00023 0.00004 0.00027 2.89176 R5 2.09377 -0.00003 -0.00009 -0.00011 -0.00020 2.09357 R6 2.73579 -0.00033 -0.00007 -0.00151 -0.00159 2.73420 R7 2.80705 -0.00001 -0.00026 -0.00006 -0.00032 2.80673 R8 2.51854 0.00022 -0.00031 0.00086 0.00055 2.51909 R9 2.84807 -0.00017 0.00020 -0.00108 -0.00088 2.84719 R10 2.52461 -0.00017 -0.00040 -0.00022 -0.00063 2.52398 R11 2.82340 -0.00007 0.00037 -0.00009 0.00028 2.82368 R12 2.08725 0.00009 -0.00026 0.00012 -0.00014 2.08711 R13 3.55234 0.00026 -0.00078 0.00084 0.00006 3.55240 R14 2.04796 0.00001 -0.00022 0.00001 -0.00020 2.04775 R15 3.20308 0.00039 0.00030 0.00019 0.00049 3.20357 R16 2.75176 0.00012 -0.00059 0.00029 -0.00031 2.75145 R17 2.04388 0.00000 -0.00020 0.00004 -0.00016 2.04372 R18 2.04367 0.00000 0.00021 0.00003 0.00024 2.04391 R19 2.04058 -0.00002 0.00011 -0.00002 0.00008 2.04066 R20 2.04241 -0.00004 -0.00019 -0.00009 -0.00029 2.04213 A1 2.00944 0.00004 0.00011 -0.00012 -0.00002 2.00942 A2 2.07902 -0.00002 -0.00045 -0.00012 -0.00057 2.07845 A3 2.19438 -0.00001 0.00035 0.00023 0.00058 2.19496 A4 1.89383 -0.00009 -0.00043 -0.00105 -0.00148 1.89236 A5 2.00623 0.00004 -0.00024 0.00003 -0.00021 2.00602 A6 1.90259 0.00003 -0.00049 0.00019 -0.00030 1.90228 A7 1.99851 0.00003 0.00009 -0.00003 0.00006 1.99857 A8 1.84932 0.00007 0.00081 0.00108 0.00188 1.85120 A9 1.80295 -0.00008 0.00037 -0.00002 0.00036 1.80331 A10 1.95368 0.00003 0.00009 -0.00011 -0.00002 1.95366 A11 2.13628 0.00000 -0.00019 -0.00003 -0.00023 2.13605 A12 2.19322 -0.00003 0.00010 0.00014 0.00024 2.19345 A13 1.96606 0.00001 -0.00002 -0.00008 -0.00010 1.96596 A14 2.17921 -0.00002 0.00000 -0.00008 -0.00009 2.17912 A15 2.13789 0.00001 0.00002 0.00016 0.00017 2.13806 A16 1.93768 0.00001 0.00022 0.00057 0.00079 1.93847 A17 1.98269 0.00002 0.00091 0.00067 0.00158 1.98427 A18 1.80246 -0.00005 -0.00080 -0.00083 -0.00162 1.80084 A19 1.97878 0.00000 -0.00010 -0.00012 -0.00022 1.97856 A20 1.82099 0.00000 0.00050 0.00001 0.00051 1.82150 A21 1.92583 0.00001 -0.00088 -0.00045 -0.00132 1.92451 A22 2.02626 0.00004 -0.00014 0.00022 0.00008 2.02634 A23 2.18599 -0.00002 0.00069 0.00004 0.00073 2.18672 A24 2.07024 -0.00002 -0.00055 -0.00024 -0.00079 2.06944 A25 2.04398 0.00000 -0.00025 0.00021 -0.00004 2.04394 A26 1.68802 -0.00011 0.00035 -0.00033 0.00003 1.68805 A27 1.86034 -0.00002 0.00061 -0.00049 0.00012 1.86046 A28 1.95139 -0.00011 -0.00011 -0.00121 -0.00133 1.95006 A29 2.15714 -0.00001 0.00068 -0.00004 0.00064 2.15778 A30 2.15374 0.00003 -0.00016 0.00034 0.00018 2.15391 A31 1.97231 -0.00002 -0.00052 -0.00030 -0.00082 1.97149 A32 2.15874 0.00000 -0.00031 -0.00001 -0.00033 2.15841 A33 2.15455 -0.00002 0.00030 -0.00022 0.00008 2.15464 A34 1.96988 0.00002 0.00001 0.00023 0.00024 1.97012 D1 -0.91305 0.00003 0.00016 -0.00025 -0.00009 -0.91314 D2 3.10721 0.00003 0.00061 0.00069 0.00130 3.10852 D3 1.09339 0.00008 0.00062 0.00056 0.00118 1.09458 D4 2.25517 0.00004 -0.00016 0.00057 0.00042 2.25559 D5 -0.00775 0.00004 0.00030 0.00151 0.00181 -0.00594 D6 -2.02157 0.00009 0.00031 0.00138 0.00169 -2.01988 D7 -0.00023 0.00003 -0.00046 -0.00051 -0.00097 -0.00121 D8 -3.10093 0.00000 -0.00056 -0.00095 -0.00152 -3.10245 D9 3.11271 0.00001 -0.00014 -0.00140 -0.00155 3.11116 D10 0.01201 -0.00002 -0.00024 -0.00184 -0.00209 0.00992 D11 0.93805 -0.00001 0.00108 0.00283 0.00392 0.94197 D12 -2.19998 0.00000 0.00202 0.00396 0.00597 -2.19401 D13 -3.07794 -0.00001 0.00045 0.00194 0.00239 -3.07555 D14 0.06721 0.00000 0.00139 0.00306 0.00445 0.07166 D15 -1.10287 -0.00005 0.00144 0.00257 0.00402 -1.09886 D16 2.04228 -0.00003 0.00238 0.00369 0.00607 2.04835 D17 -0.92380 -0.00003 -0.00136 0.00002 -0.00134 -0.92514 D18 1.11123 -0.00008 -0.00167 -0.00055 -0.00222 1.10901 D19 -3.06490 -0.00005 -0.00104 -0.00010 -0.00115 -3.06605 D20 -0.09484 -0.00007 -0.00167 -0.00392 -0.00558 -0.10042 D21 3.03978 -0.00006 -0.00227 -0.00555 -0.00782 3.03195 D22 3.04305 -0.00009 -0.00264 -0.00508 -0.00772 3.03533 D23 -0.10551 -0.00008 -0.00324 -0.00672 -0.00996 -0.11548 D24 3.13411 0.00001 0.00049 -0.00122 -0.00073 3.13338 D25 -0.00841 0.00002 -0.00088 -0.00118 -0.00206 -0.01046 D26 -0.00342 0.00003 0.00155 0.00006 0.00162 -0.00180 D27 3.13725 0.00004 0.00019 0.00010 0.00029 3.13754 D28 -0.80027 0.00007 0.00108 0.00272 0.00381 -0.79646 D29 -3.05485 0.00004 0.00025 0.00183 0.00208 -3.05277 D30 1.14220 0.00006 0.00134 0.00255 0.00389 1.14610 D31 2.34811 0.00006 0.00167 0.00432 0.00599 2.35410 D32 0.09353 0.00003 0.00084 0.00342 0.00426 0.09779 D33 -1.99260 0.00005 0.00193 0.00415 0.00607 -1.98653 D34 3.13478 -0.00003 -0.00083 0.00023 -0.00060 3.13419 D35 -0.00072 0.00001 -0.00096 0.00093 -0.00003 -0.00075 D36 -0.01444 -0.00002 -0.00149 -0.00156 -0.00305 -0.01749 D37 3.13324 0.00002 -0.00162 -0.00086 -0.00248 3.13076 D38 0.88712 -0.00004 0.00004 -0.00009 -0.00004 0.88707 D39 -2.29252 -0.00001 0.00016 0.00033 0.00050 -2.29202 D40 -3.13941 0.00000 0.00141 0.00122 0.00264 -3.13677 D41 -0.03586 0.00003 0.00154 0.00164 0.00318 -0.03268 D42 -1.04347 0.00001 0.00061 0.00062 0.00123 -1.04224 D43 2.06008 0.00004 0.00073 0.00104 0.00177 2.06186 D44 -1.01874 -0.00007 -0.00113 -0.00048 -0.00160 -1.02035 D45 -3.02891 0.00010 -0.00130 0.00109 -0.00021 -3.02912 D46 1.00841 -0.00007 -0.00101 -0.00018 -0.00118 1.00723 D47 -1.00175 0.00010 -0.00118 0.00139 0.00020 -1.00154 D48 3.13957 -0.00006 -0.00129 -0.00056 -0.00185 3.13772 D49 1.12941 0.00010 -0.00147 0.00101 -0.00046 1.12895 D50 -0.06890 0.00008 0.00156 -0.00009 0.00148 -0.06742 D51 1.86670 -0.00002 0.00238 -0.00112 0.00126 1.86795 Item Value Threshold Converged? Maximum Force 0.000394 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.019251 0.001800 NO RMS Displacement 0.004397 0.001200 NO Predicted change in Energy=-3.433541D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.883603 -0.415586 -0.594418 2 6 0 -2.313407 0.767172 -1.335800 3 6 0 -1.016136 1.191892 -0.644149 4 6 0 -0.063274 0.060612 -0.509045 5 6 0 -0.653684 -1.251543 -0.955949 6 6 0 -2.030818 -1.435856 -0.406178 7 1 0 -3.918588 -0.393202 -0.286983 8 1 0 -3.028769 1.593233 -1.518148 9 1 0 0.007675 -2.118479 -0.780329 10 1 0 -2.275801 -2.376184 0.073416 11 8 0 -1.938195 0.350536 -2.669625 12 8 0 -1.632468 -2.169692 -3.283254 13 16 0 -0.917780 -0.996956 -2.799660 14 6 0 -0.807552 2.438763 -0.221286 15 1 0 0.097822 2.759024 0.276058 16 1 0 -1.527348 3.236935 -0.342319 17 6 0 1.188373 0.166911 -0.055180 18 1 0 1.863304 -0.670506 0.041390 19 1 0 1.630370 1.101291 0.260051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507875 0.000000 3 C 2.464527 1.530255 0.000000 4 C 2.861523 2.499170 1.485259 0.000000 5 C 2.408748 2.640867 2.489772 1.506670 0.000000 6 C 1.342992 2.407776 2.826884 2.474111 1.494228 7 H 1.079913 2.241226 3.326308 3.888278 3.441492 8 H 2.215786 1.107868 2.230615 3.487317 3.748313 9 H 3.360639 3.744723 3.467750 2.197058 1.104453 10 H 2.158557 3.444995 3.851340 3.342530 2.226134 11 O 2.405665 1.446879 2.379208 2.875325 2.674568 12 O 3.445586 3.589070 4.317985 3.890098 2.686516 13 S 3.010904 2.683805 3.073590 2.663746 1.879849 14 C 3.549158 2.510768 1.333045 2.508458 3.765868 15 H 4.441258 3.518464 2.131569 2.814919 4.262305 16 H 3.904343 2.775720 2.129470 3.501477 4.613704 17 C 4.148622 3.776607 2.501465 1.335632 2.493305 18 H 4.796078 4.626931 3.497094 2.132889 2.769028 19 H 4.838076 4.267523 2.798174 2.131420 3.497339 6 7 8 9 10 6 C 0.000000 7 H 2.159864 0.000000 8 H 3.377539 2.500694 0.000000 9 H 2.182066 4.316887 4.851925 0.000000 10 H 1.083625 2.600164 4.342385 2.451439 0.000000 11 O 2.884956 3.186234 2.014832 3.667681 3.882429 12 O 2.995791 4.166521 4.384617 2.992879 3.423996 13 S 2.675862 3.960166 3.578775 2.488368 3.464254 14 C 4.067338 4.207480 2.707504 4.663216 5.042452 15 H 4.753270 5.136642 3.788643 4.991404 5.660875 16 H 4.700270 4.347297 2.517657 5.588256 5.678038 17 C 3.613205 5.142811 4.686039 2.672620 4.299345 18 H 3.993778 5.797845 5.611512 2.493032 4.476891 19 H 4.503917 5.772667 5.011145 3.752659 5.233147 11 12 13 14 15 11 O 0.000000 12 O 2.611812 0.000000 13 S 1.695256 1.456006 0.000000 14 C 3.410779 5.594104 4.297014 0.000000 15 H 4.315464 6.320985 4.959725 1.081490 0.000000 16 H 3.730476 6.155629 4.933146 1.081588 1.803321 17 C 4.079764 4.882348 3.650019 3.028633 2.831619 18 H 4.779491 5.051855 3.989055 4.107314 3.864411 19 H 4.677744 5.822409 4.500837 2.822053 2.257662 16 17 18 19 16 H 0.000000 17 C 4.108848 0.000000 18 H 5.187664 1.079873 0.000000 19 H 3.859405 1.080647 1.800371 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171451 -1.350053 -1.347492 2 6 0 0.400820 -1.458214 0.043370 3 6 0 1.525384 -0.430111 0.184943 4 6 0 1.071788 0.940145 -0.165264 5 6 0 -0.334995 0.965419 -0.704131 6 6 0 -0.541470 -0.113171 -1.717407 7 1 0 -0.275016 -2.244570 -1.943583 8 1 0 0.674447 -2.484820 0.357344 9 1 0 -0.658660 1.962030 -1.053163 10 1 0 -1.001948 0.145855 -2.663509 11 8 0 -0.614063 -1.075998 1.001170 12 8 0 -2.733786 0.272703 0.287490 13 16 0 -1.368468 0.424446 0.770018 14 6 0 2.755546 -0.766371 0.573063 15 1 0 3.566766 -0.058132 0.672768 16 1 0 3.045467 -1.777887 0.823290 17 6 0 1.804267 2.047384 -0.018947 18 1 0 1.457268 3.034414 -0.286319 19 1 0 2.810630 2.048169 0.374793 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647872 0.9797029 0.8642244 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 351.2348512361 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\jr3915\Desktop\TS lab\Alternative pathway\endo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002004 0.000085 -0.000536 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) = -0.340838283396E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115638 0.000228688 0.000050280 2 6 0.000112267 -0.000085797 0.000060176 3 6 -0.000131879 0.000226001 -0.000018656 4 6 -0.000190739 -0.000027101 0.000003504 5 6 -0.000226664 -0.000081745 0.000292164 6 6 0.000266686 -0.000092890 -0.000127855 7 1 -0.000034708 -0.000052236 -0.000036941 8 1 0.000025496 0.000053821 -0.000020147 9 1 0.000117043 -0.000037229 0.000161212 10 1 -0.000065841 -0.000043956 0.000042181 11 8 -0.000406559 0.000388041 0.000029981 12 8 -0.000225649 -0.000176582 -0.000092253 13 16 0.000540010 -0.000102950 -0.000309271 14 6 -0.000077988 -0.000086964 -0.000136160 15 1 0.000033854 -0.000067015 0.000019143 16 1 0.000002746 -0.000086197 0.000045648 17 6 0.000355241 -0.000018751 -0.000026540 18 1 0.000015429 0.000023556 0.000010440 19 1 0.000006893 0.000039305 0.000053094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540010 RMS 0.000161197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000448073 RMS 0.000090225 Search for a local minimum. Step number 24 out of a maximum of 114 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 16 17 18 19 20 21 22 23 24 DE= -3.51D-06 DEPred=-3.43D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 5.0454D+00 7.4373D-02 Trust test= 1.02D+00 RLast= 2.48D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 0 1 0 Eigenvalues --- 0.00274 0.01104 0.01470 0.01732 0.01841 Eigenvalues --- 0.01953 0.02067 0.02136 0.02594 0.04112 Eigenvalues --- 0.04470 0.04512 0.06118 0.07040 0.07588 Eigenvalues --- 0.08603 0.09838 0.11982 0.13149 0.13616 Eigenvalues --- 0.13798 0.15912 0.15980 0.16003 0.16084 Eigenvalues --- 0.16125 0.16834 0.19368 0.21566 0.24464 Eigenvalues --- 0.25042 0.31486 0.32238 0.32578 0.32627 Eigenvalues --- 0.33190 0.34032 0.34657 0.34923 0.35473 Eigenvalues --- 0.36706 0.38567 0.40824 0.42453 0.45287 Eigenvalues --- 0.47361 0.55365 0.66925 0.67284 0.75031 Eigenvalues --- 0.90943 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.31959696D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12206 0.13500 -0.37463 0.06444 0.05313 Iteration 1 RMS(Cart)= 0.00247457 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84947 -0.00002 0.00029 0.00013 0.00043 2.84990 R2 2.53789 0.00020 -0.00012 0.00023 0.00011 2.53800 R3 2.04074 0.00002 0.00010 0.00003 0.00014 2.04088 R4 2.89176 -0.00007 0.00002 0.00000 0.00002 2.89179 R5 2.09357 0.00003 -0.00005 0.00009 0.00004 2.09361 R6 2.73420 -0.00003 -0.00047 -0.00001 -0.00048 2.73372 R7 2.80673 0.00013 -0.00020 0.00017 -0.00003 2.80670 R8 2.51909 -0.00025 -0.00016 -0.00036 -0.00052 2.51857 R9 2.84719 0.00008 -0.00006 0.00006 0.00000 2.84719 R10 2.52398 0.00037 0.00038 0.00000 0.00039 2.52437 R11 2.82368 -0.00008 0.00006 0.00008 0.00013 2.82382 R12 2.08711 0.00012 0.00002 0.00020 0.00022 2.08734 R13 3.55240 0.00035 0.00017 0.00082 0.00099 3.55339 R14 2.04775 0.00007 -0.00008 0.00014 0.00006 2.04782 R15 3.20357 0.00045 0.00086 0.00023 0.00110 3.20466 R16 2.75145 0.00028 -0.00013 0.00029 0.00016 2.75161 R17 2.04372 0.00002 -0.00008 0.00003 -0.00005 2.04367 R18 2.04391 -0.00007 0.00002 -0.00016 -0.00013 2.04377 R19 2.04066 -0.00001 0.00004 -0.00009 -0.00005 2.04061 R20 2.04213 0.00005 -0.00007 0.00005 -0.00003 2.04210 A1 2.00942 0.00000 0.00014 -0.00021 -0.00007 2.00935 A2 2.07845 0.00003 -0.00028 0.00018 -0.00010 2.07835 A3 2.19496 -0.00003 0.00011 0.00002 0.00013 2.19509 A4 1.89236 -0.00002 0.00009 -0.00057 -0.00048 1.89188 A5 2.00602 0.00003 -0.00020 0.00032 0.00012 2.00615 A6 1.90228 0.00004 -0.00037 0.00013 -0.00024 1.90205 A7 1.99857 0.00000 -0.00010 -0.00017 -0.00027 1.99829 A8 1.85120 0.00002 0.00041 0.00046 0.00087 1.85208 A9 1.80331 -0.00006 0.00020 -0.00010 0.00010 1.80341 A10 1.95366 0.00009 0.00020 0.00002 0.00023 1.95390 A11 2.13605 0.00000 -0.00013 0.00014 0.00001 2.13606 A12 2.19345 -0.00009 -0.00008 -0.00016 -0.00025 2.19320 A13 1.96596 -0.00005 -0.00005 -0.00011 -0.00015 1.96581 A14 2.17912 0.00000 -0.00006 -0.00014 -0.00020 2.17892 A15 2.13806 0.00006 0.00010 0.00023 0.00033 2.13840 A16 1.93847 0.00001 0.00024 0.00045 0.00068 1.93916 A17 1.98427 -0.00003 0.00039 -0.00022 0.00017 1.98443 A18 1.80084 -0.00003 -0.00038 -0.00057 -0.00094 1.79990 A19 1.97856 0.00000 0.00021 -0.00015 0.00006 1.97862 A20 1.82150 0.00000 -0.00006 -0.00014 -0.00020 1.82130 A21 1.92451 0.00005 -0.00052 0.00061 0.00010 1.92461 A22 2.02634 0.00004 -0.00005 0.00023 0.00018 2.02652 A23 2.18672 -0.00007 0.00031 -0.00025 0.00006 2.18678 A24 2.06944 0.00004 -0.00025 0.00003 -0.00023 2.06922 A25 2.04394 -0.00001 -0.00047 0.00029 -0.00018 2.04376 A26 1.68805 -0.00008 0.00025 -0.00028 -0.00003 1.68801 A27 1.86046 0.00003 0.00019 0.00018 0.00037 1.86083 A28 1.95006 -0.00006 -0.00128 0.00004 -0.00124 1.94882 A29 2.15778 -0.00008 0.00029 -0.00033 -0.00004 2.15774 A30 2.15391 0.00001 -0.00006 0.00014 0.00007 2.15399 A31 1.97149 0.00007 -0.00023 0.00020 -0.00003 1.97145 A32 2.15841 0.00004 -0.00011 0.00016 0.00005 2.15846 A33 2.15464 -0.00002 0.00012 -0.00016 -0.00005 2.15459 A34 1.97012 -0.00002 -0.00001 0.00001 -0.00001 1.97011 D1 -0.91314 0.00003 0.00061 -0.00035 0.00026 -0.91288 D2 3.10852 0.00003 0.00082 0.00013 0.00095 3.10947 D3 1.09458 0.00006 0.00094 -0.00003 0.00091 1.09548 D4 2.25559 0.00003 0.00127 0.00018 0.00146 2.25705 D5 -0.00594 0.00003 0.00149 0.00066 0.00215 -0.00379 D6 -2.01988 0.00006 0.00161 0.00050 0.00211 -2.01777 D7 -0.00121 0.00002 -0.00030 -0.00013 -0.00043 -0.00164 D8 -3.10245 -0.00002 -0.00051 -0.00040 -0.00091 -3.10336 D9 3.11116 0.00002 -0.00103 -0.00070 -0.00173 3.10943 D10 0.00992 -0.00002 -0.00123 -0.00097 -0.00221 0.00771 D11 0.94197 -0.00001 -0.00034 0.00216 0.00183 0.94380 D12 -2.19401 0.00001 -0.00060 0.00318 0.00258 -2.19143 D13 -3.07555 0.00000 -0.00061 0.00196 0.00136 -3.07419 D14 0.07166 0.00002 -0.00087 0.00298 0.00211 0.07377 D15 -1.09886 -0.00006 -0.00016 0.00205 0.00188 -1.09697 D16 2.04835 -0.00004 -0.00043 0.00306 0.00263 2.05098 D17 -0.92514 -0.00002 -0.00103 0.00041 -0.00061 -0.92576 D18 1.10901 -0.00002 -0.00089 0.00006 -0.00082 1.10819 D19 -3.06605 -0.00004 -0.00072 0.00002 -0.00070 -3.06675 D20 -0.10042 -0.00003 -0.00011 -0.00291 -0.00302 -0.10345 D21 3.03195 -0.00002 -0.00065 -0.00410 -0.00475 3.02720 D22 3.03533 -0.00005 0.00016 -0.00396 -0.00380 3.03153 D23 -0.11548 -0.00004 -0.00038 -0.00515 -0.00553 -0.12101 D24 3.13338 -0.00003 0.00163 -0.00186 -0.00023 3.13315 D25 -0.01046 0.00004 0.00107 -0.00064 0.00043 -0.01003 D26 -0.00180 -0.00001 0.00134 -0.00071 0.00063 -0.00117 D27 3.13754 0.00006 0.00077 0.00052 0.00129 3.13883 D28 -0.79646 0.00005 0.00021 0.00228 0.00249 -0.79397 D29 -3.05277 0.00006 -0.00062 0.00227 0.00166 -3.05112 D30 1.14610 0.00003 0.00005 0.00200 0.00205 1.14815 D31 2.35410 0.00004 0.00073 0.00344 0.00417 2.35827 D32 0.09779 0.00005 -0.00009 0.00343 0.00334 0.10113 D33 -1.98653 0.00003 0.00058 0.00316 0.00374 -1.98279 D34 3.13419 -0.00001 0.00013 0.00113 0.00126 3.13545 D35 -0.00075 0.00003 0.00069 0.00172 0.00241 0.00166 D36 -0.01749 0.00000 -0.00046 -0.00017 -0.00063 -0.01812 D37 3.13076 0.00004 0.00010 0.00041 0.00051 3.13128 D38 0.88707 -0.00004 -0.00002 -0.00052 -0.00054 0.88653 D39 -2.29202 -0.00001 0.00018 -0.00027 -0.00009 -2.29211 D40 -3.13677 -0.00008 0.00090 -0.00056 0.00034 -3.13643 D41 -0.03268 -0.00005 0.00110 -0.00031 0.00079 -0.03189 D42 -1.04224 -0.00001 0.00034 0.00002 0.00036 -1.04187 D43 2.06186 0.00002 0.00055 0.00027 0.00081 2.06267 D44 -1.02035 -0.00002 -0.00060 0.00003 -0.00057 -1.02092 D45 -3.02912 0.00006 0.00063 0.00005 0.00068 -3.02844 D46 1.00723 -0.00003 -0.00051 0.00024 -0.00027 1.00696 D47 -1.00154 0.00006 0.00072 0.00026 0.00098 -1.00057 D48 3.13772 0.00001 -0.00058 0.00031 -0.00027 3.13745 D49 1.12895 0.00009 0.00066 0.00032 0.00098 1.12993 D50 -0.06742 0.00002 0.00097 -0.00056 0.00041 -0.06701 D51 1.86795 0.00000 0.00094 -0.00048 0.00046 1.86841 Item Value Threshold Converged? Maximum Force 0.000448 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.008082 0.001800 NO RMS Displacement 0.002474 0.001200 NO Predicted change in Energy=-1.589768D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884299 -0.414783 -0.595640 2 6 0 -2.312684 0.767464 -1.337207 3 6 0 -1.016148 1.191599 -0.643790 4 6 0 -0.063014 0.060543 -0.508913 5 6 0 -0.654051 -1.251955 -0.953966 6 6 0 -2.031935 -1.435131 -0.405503 7 1 0 -3.920085 -0.392288 -0.290667 8 1 0 -3.027247 1.594060 -1.520389 9 1 0 0.006768 -2.119185 -0.777026 10 1 0 -2.277493 -2.374808 0.075144 11 8 0 -1.937033 0.349804 -2.670312 12 8 0 -1.632606 -2.170450 -3.282234 13 16 0 -0.916495 -0.998492 -2.798603 14 6 0 -0.808550 2.437553 -0.218611 15 1 0 0.096196 2.757268 0.280168 16 1 0 -1.528710 3.235493 -0.338369 17 6 0 1.189967 0.167946 -0.058399 18 1 0 1.865639 -0.668961 0.037113 19 1 0 1.631899 1.102689 0.255796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508103 0.000000 3 C 2.464299 1.530269 0.000000 4 C 2.862360 2.499365 1.485242 0.000000 5 C 2.408995 2.641210 2.489635 1.506668 0.000000 6 C 1.343050 2.407969 2.826360 2.474750 1.494299 7 H 1.079985 2.241430 3.326596 3.889689 3.441798 8 H 2.216088 1.107889 2.230453 3.487326 3.748693 9 H 3.360975 3.745184 3.467766 2.197264 1.104571 10 H 2.158672 3.445265 3.850599 3.343049 2.226079 11 O 2.405446 1.446625 2.379798 2.875285 2.675354 12 O 3.444834 3.588450 4.317960 3.890020 2.687384 13 S 3.010982 2.683957 3.074028 2.663206 1.880374 14 C 3.547775 2.510552 1.332770 2.508042 3.765247 15 H 4.439854 3.518228 2.131275 2.814307 4.261436 16 H 3.902349 2.775511 2.129203 3.501094 4.613153 17 C 4.150644 3.776683 2.501498 1.335837 2.493705 18 H 4.798634 4.627143 3.497143 2.133078 2.769649 19 H 4.839804 4.267291 2.798091 2.131567 3.497634 6 7 8 9 10 6 C 0.000000 7 H 2.160050 0.000000 8 H 3.377812 2.500991 0.000000 9 H 2.182263 4.317279 4.852425 0.000000 10 H 1.083658 2.600445 4.342785 2.451405 0.000000 11 O 2.885196 3.185264 2.014712 3.668624 3.882906 12 O 2.995953 4.164600 4.384137 2.994368 3.424854 13 S 2.676151 3.959644 3.579167 2.489004 3.464821 14 C 4.065622 4.206523 2.707162 4.662664 5.040129 15 H 4.751347 5.135764 3.788266 4.990537 5.658149 16 H 4.698135 4.345313 2.517357 5.587727 5.675134 17 C 3.615383 5.145915 4.685735 2.673454 4.301943 18 H 3.996750 5.801602 5.611365 2.494268 4.480725 19 H 4.505722 5.775647 5.010382 3.753431 5.235357 11 12 13 14 15 11 O 0.000000 12 O 2.611284 0.000000 13 S 1.695835 1.456090 0.000000 14 C 3.412185 5.594510 4.298187 0.000000 15 H 4.316856 6.321540 4.960858 1.081464 0.000000 16 H 3.732545 6.156408 4.934996 1.081518 1.803222 17 C 4.078393 4.881406 3.647804 3.028341 2.831175 18 H 4.777902 5.050767 3.986244 4.106958 3.863813 19 H 4.676133 5.821347 4.498736 2.821828 2.257567 16 17 18 19 16 H 0.000000 17 C 4.108458 0.000000 18 H 5.187230 1.079847 0.000000 19 H 3.858929 1.080632 1.800333 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171635 -1.354383 -1.343322 2 6 0 0.400837 -1.458049 0.048045 3 6 0 1.525576 -0.429543 0.185375 4 6 0 1.071636 0.939976 -0.167187 5 6 0 -0.334538 0.963530 -0.707713 6 6 0 -0.541079 -0.118516 -1.717390 7 1 0 -0.276723 -2.251168 -1.935861 8 1 0 0.674921 -2.483548 0.365297 9 1 0 -0.658104 1.959118 -1.060113 10 1 0 -1.000836 0.137737 -2.664634 11 8 0 -0.614165 -1.073225 1.004291 12 8 0 -2.733744 0.272435 0.286385 13 16 0 -1.368506 0.427176 0.768444 14 6 0 2.756368 -0.764873 0.571354 15 1 0 3.567705 -0.056363 0.667842 16 1 0 3.047130 -1.775877 0.822371 17 6 0 1.802955 2.048063 -0.019616 18 1 0 1.455569 3.034759 -0.287612 19 1 0 2.808987 2.049618 0.374925 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647422 0.9798651 0.8640998 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 351.2284055555 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\jr3915\Desktop\TS lab\Alternative pathway\endo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001149 0.000002 -0.000075 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) = -0.340860850481E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068817 0.000206261 -0.000036996 2 6 0.000051480 -0.000206697 0.000189656 3 6 -0.000184114 -0.000089090 -0.000113319 4 6 0.000034508 -0.000058845 -0.000015140 5 6 -0.000235775 -0.000056758 0.000151683 6 6 0.000304449 0.000003784 -0.000110898 7 1 0.000029486 -0.000039759 0.000000355 8 1 0.000014868 0.000032998 -0.000024157 9 1 0.000064579 0.000035080 0.000148782 10 1 -0.000082295 -0.000032339 0.000006173 11 8 -0.000235928 0.000296415 -0.000016345 12 8 -0.000141947 -0.000125667 -0.000057144 13 16 0.000351435 -0.000087096 -0.000166745 14 6 -0.000035180 0.000225136 0.000003899 15 1 0.000056128 -0.000044752 0.000036422 16 1 -0.000009702 -0.000033889 0.000012369 17 6 0.000066346 -0.000088967 -0.000022865 18 1 0.000005820 0.000015447 0.000008159 19 1 0.000014657 0.000048736 0.000006111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351435 RMS 0.000120934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000297333 RMS 0.000058560 Search for a local minimum. Step number 25 out of a maximum of 114 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 16 17 18 19 20 21 22 23 24 25 DE= -2.26D-06 DEPred=-1.59D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-02 DXNew= 5.0454D+00 4.3053D-02 Trust test= 1.42D+00 RLast= 1.44D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 0 1 0 Eigenvalues --- 0.00253 0.01124 0.01401 0.01731 0.01857 Eigenvalues --- 0.01957 0.02070 0.02226 0.02587 0.04089 Eigenvalues --- 0.04398 0.04571 0.06168 0.06697 0.07294 Eigenvalues --- 0.08636 0.09902 0.12029 0.12954 0.13686 Eigenvalues --- 0.13919 0.15855 0.15980 0.16003 0.16071 Eigenvalues --- 0.16122 0.16764 0.19415 0.21139 0.24747 Eigenvalues --- 0.24961 0.30836 0.32274 0.32609 0.32630 Eigenvalues --- 0.33061 0.33958 0.34567 0.34998 0.35644 Eigenvalues --- 0.36593 0.38383 0.40483 0.42885 0.45444 Eigenvalues --- 0.47007 0.56978 0.65459 0.67361 0.74965 Eigenvalues --- 0.92161 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-6.71809826D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.66048 -0.46631 -0.43475 0.18633 0.05424 Iteration 1 RMS(Cart)= 0.00265257 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000315 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84990 -0.00013 0.00019 -0.00030 -0.00012 2.84979 R2 2.53800 0.00009 -0.00005 0.00010 0.00005 2.53805 R3 2.04088 -0.00003 0.00008 -0.00009 -0.00001 2.04087 R4 2.89179 -0.00008 -0.00004 -0.00021 -0.00025 2.89154 R5 2.09361 0.00002 0.00006 -0.00001 0.00006 2.09366 R6 2.73372 0.00001 -0.00062 0.00032 -0.00030 2.73343 R7 2.80670 0.00012 0.00006 0.00003 0.00009 2.80679 R8 2.51857 0.00016 -0.00004 0.00018 0.00014 2.51871 R9 2.84719 -0.00002 -0.00027 0.00008 -0.00020 2.84700 R10 2.52437 0.00008 0.00009 0.00005 0.00014 2.52450 R11 2.82382 -0.00017 -0.00005 -0.00038 -0.00043 2.82339 R12 2.08734 0.00003 0.00028 -0.00012 0.00016 2.08750 R13 3.55339 0.00019 0.00103 0.00016 0.00120 3.55459 R14 2.04782 0.00005 0.00013 0.00003 0.00015 2.04797 R15 3.20466 0.00030 0.00087 0.00008 0.00095 3.20562 R16 2.75161 0.00019 0.00034 -0.00010 0.00024 2.75186 R17 2.04367 0.00005 0.00005 0.00006 0.00011 2.04378 R18 2.04377 -0.00002 -0.00015 0.00003 -0.00012 2.04365 R19 2.04061 -0.00001 -0.00010 0.00004 -0.00005 2.04056 R20 2.04210 0.00005 0.00002 0.00007 0.00009 2.04219 A1 2.00935 0.00000 -0.00010 -0.00004 -0.00014 2.00921 A2 2.07835 0.00004 0.00007 0.00015 0.00022 2.07858 A3 2.19509 -0.00004 0.00000 -0.00010 -0.00011 2.19498 A4 1.89188 0.00000 -0.00030 0.00009 -0.00021 1.89167 A5 2.00615 0.00002 0.00013 0.00008 0.00022 2.00636 A6 1.90205 0.00003 0.00004 -0.00004 0.00000 1.90205 A7 1.99829 -0.00001 -0.00026 -0.00004 -0.00030 1.99800 A8 1.85208 0.00001 0.00049 0.00004 0.00053 1.85261 A9 1.80341 -0.00005 -0.00004 -0.00015 -0.00018 1.80323 A10 1.95390 0.00002 0.00011 -0.00008 0.00003 1.95393 A11 2.13606 0.00001 0.00007 0.00010 0.00016 2.13622 A12 2.19320 -0.00004 -0.00018 -0.00002 -0.00020 2.19301 A13 1.96581 -0.00003 -0.00009 -0.00004 -0.00013 1.96568 A14 2.17892 0.00003 -0.00015 0.00014 -0.00002 2.17890 A15 2.13840 -0.00001 0.00023 -0.00010 0.00013 2.13853 A16 1.93916 0.00000 0.00037 0.00058 0.00095 1.94010 A17 1.98443 -0.00005 -0.00009 -0.00035 -0.00044 1.98399 A18 1.79990 -0.00001 -0.00042 -0.00061 -0.00103 1.79887 A19 1.97862 0.00001 0.00005 -0.00008 -0.00003 1.97859 A20 1.82130 0.00001 -0.00022 -0.00015 -0.00037 1.82092 A21 1.92461 0.00004 0.00026 0.00059 0.00085 1.92545 A22 2.02652 0.00004 0.00020 0.00008 0.00028 2.02680 A23 2.18678 -0.00009 -0.00020 -0.00026 -0.00047 2.18632 A24 2.06922 0.00005 0.00002 0.00017 0.00019 2.06940 A25 2.04376 -0.00003 -0.00007 -0.00010 -0.00017 2.04359 A26 1.68801 -0.00006 -0.00018 -0.00003 -0.00021 1.68781 A27 1.86083 0.00002 -0.00003 0.00013 0.00010 1.86093 A28 1.94882 -0.00003 -0.00120 0.00003 -0.00116 1.94766 A29 2.15774 -0.00007 -0.00031 -0.00007 -0.00038 2.15737 A30 2.15399 0.00001 0.00019 -0.00011 0.00009 2.15407 A31 1.97145 0.00006 0.00011 0.00018 0.00029 1.97175 A32 2.15846 0.00003 0.00014 0.00001 0.00015 2.15861 A33 2.15459 -0.00002 -0.00022 0.00006 -0.00015 2.15444 A34 1.97011 0.00000 0.00007 -0.00007 0.00000 1.97011 D1 -0.91288 0.00001 0.00006 0.00018 0.00024 -0.91265 D2 3.10947 0.00002 0.00056 0.00009 0.00065 3.11012 D3 1.09548 0.00004 0.00050 0.00025 0.00075 1.09624 D4 2.25705 0.00000 0.00117 -0.00002 0.00115 2.25820 D5 -0.00379 0.00001 0.00168 -0.00011 0.00157 -0.00222 D6 -2.01777 0.00003 0.00162 0.00005 0.00167 -2.01610 D7 -0.00164 0.00001 -0.00009 -0.00031 -0.00040 -0.00204 D8 -3.10336 -0.00002 -0.00050 0.00015 -0.00035 -3.10371 D9 3.10943 0.00002 -0.00130 -0.00008 -0.00138 3.10805 D10 0.00771 0.00000 -0.00170 0.00037 -0.00133 0.00639 D11 0.94380 -0.00002 0.00097 0.00099 0.00196 0.94576 D12 -2.19143 0.00000 0.00120 0.00149 0.00269 -2.18873 D13 -3.07419 0.00000 0.00068 0.00115 0.00183 -3.07236 D14 0.07377 0.00002 0.00091 0.00165 0.00257 0.07633 D15 -1.09697 -0.00006 0.00081 0.00098 0.00178 -1.09519 D16 2.05098 -0.00004 0.00104 0.00148 0.00252 2.05351 D17 -0.92576 0.00000 -0.00021 0.00029 0.00008 -0.92567 D18 1.10819 0.00002 -0.00028 0.00039 0.00012 1.10831 D19 -3.06675 -0.00002 -0.00036 0.00030 -0.00006 -3.06681 D20 -0.10345 -0.00001 -0.00156 -0.00180 -0.00336 -0.10681 D21 3.02720 0.00001 -0.00271 -0.00194 -0.00465 3.02255 D22 3.03153 -0.00003 -0.00180 -0.00232 -0.00412 3.02740 D23 -0.12101 -0.00001 -0.00295 -0.00246 -0.00541 -0.12642 D24 3.13315 -0.00003 -0.00001 -0.00041 -0.00043 3.13273 D25 -0.01003 0.00001 0.00092 -0.00068 0.00024 -0.00980 D26 -0.00117 -0.00001 0.00025 0.00016 0.00041 -0.00076 D27 3.13883 0.00003 0.00119 -0.00011 0.00108 3.13990 D28 -0.79397 0.00004 0.00132 0.00167 0.00299 -0.79099 D29 -3.05112 0.00007 0.00099 0.00157 0.00256 -3.04855 D30 1.14815 0.00005 0.00099 0.00142 0.00242 1.15057 D31 2.35827 0.00002 0.00244 0.00180 0.00424 2.36252 D32 0.10113 0.00005 0.00211 0.00171 0.00382 0.10495 D33 -1.98279 0.00003 0.00212 0.00156 0.00368 -1.97912 D34 3.13545 -0.00001 0.00053 -0.00011 0.00042 3.13587 D35 0.00166 -0.00002 0.00159 -0.00053 0.00106 0.00272 D36 -0.01812 0.00001 -0.00073 -0.00027 -0.00100 -0.01912 D37 3.13128 0.00001 0.00033 -0.00069 -0.00036 3.13092 D38 0.88653 -0.00002 -0.00034 -0.00051 -0.00085 0.88568 D39 -2.29211 -0.00001 0.00003 -0.00095 -0.00092 -2.29303 D40 -3.13643 -0.00008 -0.00009 -0.00056 -0.00065 -3.13708 D41 -0.03189 -0.00006 0.00028 -0.00099 -0.00072 -0.03260 D42 -1.04187 -0.00002 0.00011 0.00002 0.00013 -1.04175 D43 2.06267 0.00000 0.00048 -0.00042 0.00006 2.06273 D44 -1.02092 -0.00003 -0.00022 -0.00002 -0.00023 -1.02115 D45 -3.02844 0.00002 0.00115 -0.00008 0.00107 -3.02737 D46 1.00696 -0.00003 -0.00007 0.00032 0.00025 1.00721 D47 -1.00057 0.00003 0.00130 0.00026 0.00156 -0.99901 D48 3.13745 0.00001 0.00000 0.00045 0.00045 3.13790 D49 1.12993 0.00006 0.00137 0.00039 0.00176 1.13169 D50 -0.06701 0.00001 0.00005 -0.00046 -0.00041 -0.06742 D51 1.86841 -0.00001 -0.00041 -0.00032 -0.00072 1.86769 Item Value Threshold Converged? Maximum Force 0.000297 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.010259 0.001800 NO RMS Displacement 0.002652 0.001200 NO Predicted change in Energy=-1.028999D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884862 -0.414038 -0.597086 2 6 0 -2.311871 0.767575 -1.338478 3 6 0 -1.016276 1.191365 -0.643386 4 6 0 -0.062727 0.060538 -0.508991 5 6 0 -0.654415 -1.252282 -0.951878 6 6 0 -2.032864 -1.434380 -0.405098 7 1 0 -3.921309 -0.391703 -0.294367 8 1 0 -3.025645 1.594635 -1.522814 9 1 0 0.006053 -2.119425 -0.772697 10 1 0 -2.279636 -2.373545 0.076111 11 8 0 -1.935255 0.349290 -2.670945 12 8 0 -1.633283 -2.171288 -3.280659 13 16 0 -0.915191 -1.000155 -2.797579 14 6 0 -0.809728 2.436695 -0.215641 15 1 0 0.094519 2.755555 0.284713 16 1 0 -1.530283 3.234382 -0.334123 17 6 0 1.191482 0.168799 -0.061898 18 1 0 1.867656 -0.667731 0.033041 19 1 0 1.633755 1.104081 0.250367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508042 0.000000 3 C 2.463956 1.530137 0.000000 4 C 2.863115 2.499319 1.485290 0.000000 5 C 2.409030 2.641295 2.489482 1.506565 0.000000 6 C 1.343077 2.407830 2.825733 2.475280 1.494072 7 H 1.079981 2.241514 3.326730 3.890917 3.441731 8 H 2.216204 1.107918 2.230154 3.487144 3.748818 9 H 3.361038 3.745351 3.467450 2.196933 1.104655 10 H 2.158509 3.445103 3.849979 3.343919 2.226059 11 O 2.405268 1.446468 2.380044 2.874679 2.675963 12 O 3.443246 3.587403 4.317794 3.889709 2.688118 13 S 3.010865 2.684131 3.074659 2.662593 1.881007 14 C 3.546599 2.510609 1.332844 2.508024 3.764932 15 H 4.438536 3.518171 2.131179 2.813860 4.260612 16 H 3.900642 2.775743 2.129264 3.501083 4.612908 17 C 4.152434 3.776463 2.501593 1.335910 2.493766 18 H 4.800818 4.627053 3.497264 2.133203 2.769947 19 H 4.841567 4.266806 2.798049 2.131587 3.497651 6 7 8 9 10 6 C 0.000000 7 H 2.160014 0.000000 8 H 3.377845 2.501367 0.000000 9 H 2.182109 4.317175 4.852641 0.000000 10 H 1.083739 2.600008 4.342758 2.451414 0.000000 11 O 2.885320 3.184589 2.014458 3.669684 3.883136 12 O 2.995255 4.161722 4.383021 2.996663 3.424410 13 S 2.676138 3.958918 3.579383 2.490303 3.464969 14 C 4.064132 4.205707 2.707038 4.661978 5.038269 15 H 4.749437 5.134924 3.788181 4.989125 5.655775 16 H 4.696271 4.343625 2.517511 5.587122 5.672625 17 C 3.617233 5.148673 4.685237 2.673284 4.304791 18 H 3.999222 5.804783 5.611006 2.494433 4.484606 19 H 4.507495 5.778654 5.009474 3.753274 5.238214 11 12 13 14 15 11 O 0.000000 12 O 2.610796 0.000000 13 S 1.696340 1.456220 0.000000 14 C 3.413588 5.595184 4.299938 0.000000 15 H 4.318102 6.322259 4.962399 1.081522 0.000000 16 H 3.734768 6.157431 4.937435 1.081454 1.803391 17 C 4.076296 4.880136 3.645336 3.028503 2.831038 18 H 4.775773 5.049541 3.983360 4.107029 3.863449 19 H 4.673501 5.819771 4.496100 2.821991 2.257829 16 17 18 19 16 H 0.000000 17 C 4.108518 0.000000 18 H 5.187224 1.079818 0.000000 19 H 3.858880 1.080680 1.800350 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.172023 -1.358572 -1.338956 2 6 0 0.400952 -1.457676 0.052470 3 6 0 1.525851 -0.428984 0.185566 4 6 0 1.071290 0.939863 -0.169000 5 6 0 -0.334142 0.961583 -0.711245 6 6 0 -0.540999 -0.123743 -1.716992 7 1 0 -0.278658 -2.257338 -1.928200 8 1 0 0.675373 -2.482053 0.373139 9 1 0 -0.656841 1.956211 -1.067396 10 1 0 -1.000774 0.129164 -2.665219 11 8 0 -0.613684 -1.070089 1.007750 12 8 0 -2.733582 0.271513 0.284984 13 16 0 -1.368609 0.429815 0.767027 14 6 0 2.757698 -0.763463 0.569169 15 1 0 3.569000 -0.054354 0.662135 16 1 0 3.049396 -1.773955 0.820887 17 6 0 1.801116 2.048876 -0.020349 18 1 0 1.453354 3.035115 -0.289426 19 1 0 2.806566 2.051471 0.375797 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6649144 0.9800564 0.8640088 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 351.2295966328 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\jr3915\Desktop\TS lab\Alternative pathway\endo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001141 -0.000049 -0.000128 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) = -0.340875010335E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075801 0.000142960 -0.000061901 2 6 -0.000015462 -0.000139750 0.000189920 3 6 -0.000078830 0.000003434 -0.000038097 4 6 0.000091709 0.000012568 -0.000016402 5 6 -0.000120503 -0.000075539 -0.000026281 6 6 0.000192195 -0.000015266 -0.000025634 7 1 0.000038922 -0.000012424 0.000031056 8 1 -0.000010284 0.000025058 -0.000017402 9 1 0.000018133 0.000053867 0.000072733 10 1 -0.000056869 -0.000022345 -0.000019100 11 8 -0.000076958 0.000167372 -0.000075546 12 8 -0.000034628 -0.000045974 -0.000031040 13 16 0.000146968 -0.000125505 -0.000004549 14 6 -0.000017952 0.000100746 0.000016258 15 1 0.000028042 -0.000027234 0.000022261 16 1 -0.000005657 -0.000011425 -0.000012771 17 6 -0.000040697 -0.000070813 0.000014544 18 1 0.000003696 0.000008846 -0.000000791 19 1 0.000013977 0.000031426 -0.000017258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192195 RMS 0.000070117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177817 RMS 0.000031821 Search for a local minimum. Step number 26 out of a maximum of 114 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 16 17 18 19 20 21 22 23 24 25 26 DE= -1.42D-06 DEPred=-1.03D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-02 DXNew= 5.0454D+00 4.3648D-02 Trust test= 1.38D+00 RLast= 1.45D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 0 1 0 Eigenvalues --- 0.00251 0.01095 0.01451 0.01754 0.01878 Eigenvalues --- 0.01962 0.02051 0.02342 0.02573 0.04054 Eigenvalues --- 0.04438 0.04660 0.05544 0.06187 0.07604 Eigenvalues --- 0.08615 0.09910 0.12150 0.12713 0.13686 Eigenvalues --- 0.13807 0.15492 0.15976 0.16003 0.16019 Eigenvalues --- 0.16117 0.16182 0.19392 0.20959 0.24753 Eigenvalues --- 0.24954 0.30710 0.32274 0.32598 0.32633 Eigenvalues --- 0.32990 0.34128 0.34565 0.34986 0.35771 Eigenvalues --- 0.36550 0.38079 0.40065 0.43486 0.43799 Eigenvalues --- 0.45946 0.53930 0.65808 0.68584 0.77374 Eigenvalues --- 0.90815 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-2.13790398D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.75582 -1.09057 0.17848 0.21835 -0.06209 Iteration 1 RMS(Cart)= 0.00118342 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84979 -0.00009 -0.00031 0.00001 -0.00030 2.84949 R2 2.53805 0.00008 0.00010 0.00004 0.00014 2.53819 R3 2.04087 -0.00003 -0.00005 -0.00002 -0.00007 2.04080 R4 2.89154 -0.00002 -0.00022 0.00006 -0.00017 2.89137 R5 2.09366 0.00003 0.00004 0.00008 0.00012 2.09378 R6 2.73343 0.00008 0.00017 0.00007 0.00024 2.73367 R7 2.80679 0.00007 0.00010 0.00004 0.00014 2.80693 R8 2.51871 0.00007 0.00015 -0.00011 0.00004 2.51875 R9 2.84700 0.00002 0.00001 0.00012 0.00013 2.84712 R10 2.52450 -0.00003 0.00013 -0.00015 -0.00002 2.52448 R11 2.82339 -0.00008 -0.00037 0.00005 -0.00032 2.82306 R12 2.08750 -0.00002 0.00004 -0.00003 0.00001 2.08750 R13 3.55459 0.00002 0.00050 -0.00009 0.00040 3.55499 R14 2.04797 0.00002 0.00010 0.00003 0.00013 2.04810 R15 3.20562 0.00018 0.00028 0.00032 0.00060 3.20622 R16 2.75186 0.00006 0.00013 0.00002 0.00015 2.75201 R17 2.04378 0.00003 0.00010 -0.00001 0.00009 2.04387 R18 2.04365 0.00000 -0.00006 -0.00001 -0.00007 2.04358 R19 2.04056 0.00000 -0.00002 -0.00002 -0.00004 2.04052 R20 2.04219 0.00003 0.00011 0.00000 0.00011 2.04230 A1 2.00921 0.00000 -0.00007 -0.00006 -0.00013 2.00908 A2 2.07858 0.00003 0.00024 0.00010 0.00034 2.07892 A3 2.19498 -0.00003 -0.00017 -0.00004 -0.00021 2.19477 A4 1.89167 0.00001 0.00017 -0.00014 0.00003 1.89171 A5 2.00636 0.00001 0.00013 0.00004 0.00017 2.00653 A6 1.90205 0.00002 0.00007 0.00005 0.00012 1.90216 A7 1.99800 -0.00001 -0.00012 -0.00003 -0.00015 1.99785 A8 1.85261 -0.00001 -0.00009 0.00014 0.00005 1.85266 A9 1.80323 -0.00001 -0.00019 -0.00004 -0.00023 1.80300 A10 1.95393 0.00000 -0.00004 -0.00006 -0.00010 1.95383 A11 2.13622 0.00001 0.00013 0.00007 0.00021 2.13643 A12 2.19301 -0.00001 -0.00009 -0.00002 -0.00011 2.19290 A13 1.96568 0.00000 -0.00004 0.00003 -0.00001 1.96567 A14 2.17890 0.00002 0.00007 -0.00002 0.00005 2.17895 A15 2.13853 -0.00002 -0.00003 -0.00001 -0.00004 2.13849 A16 1.94010 -0.00001 0.00042 0.00003 0.00045 1.94055 A17 1.98399 -0.00003 -0.00053 -0.00006 -0.00058 1.98341 A18 1.79887 0.00000 -0.00032 -0.00018 -0.00050 1.79837 A19 1.97859 0.00001 -0.00001 -0.00004 -0.00004 1.97855 A20 1.82092 0.00002 -0.00027 0.00017 -0.00010 1.82082 A21 1.92545 0.00001 0.00072 0.00009 0.00081 1.92626 A22 2.02680 0.00002 0.00013 0.00007 0.00019 2.02699 A23 2.18632 -0.00005 -0.00041 -0.00012 -0.00053 2.18579 A24 2.06940 0.00003 0.00027 0.00005 0.00032 2.06973 A25 2.04359 -0.00003 -0.00008 0.00005 -0.00003 2.04356 A26 1.68781 -0.00002 -0.00011 -0.00009 -0.00021 1.68760 A27 1.86093 0.00002 -0.00001 0.00020 0.00019 1.86112 A28 1.94766 0.00000 -0.00026 0.00006 -0.00020 1.94746 A29 2.15737 -0.00003 -0.00028 -0.00008 -0.00037 2.15700 A30 2.15407 0.00000 -0.00001 0.00002 0.00001 2.15408 A31 1.97175 0.00003 0.00030 0.00006 0.00036 1.97210 A32 2.15861 0.00002 0.00011 0.00006 0.00018 2.15878 A33 2.15444 -0.00001 -0.00007 -0.00007 -0.00014 2.15430 A34 1.97011 0.00000 -0.00005 0.00001 -0.00003 1.97008 D1 -0.91265 0.00000 0.00014 -0.00036 -0.00021 -0.91286 D2 3.11012 0.00000 0.00005 -0.00023 -0.00017 3.10995 D3 1.09624 0.00001 0.00017 -0.00024 -0.00007 1.09617 D4 2.25820 -0.00001 0.00032 -0.00052 -0.00020 2.25800 D5 -0.00222 -0.00001 0.00023 -0.00039 -0.00016 -0.00238 D6 -2.01610 -0.00001 0.00035 -0.00040 -0.00005 -2.01616 D7 -0.00204 0.00000 -0.00009 0.00028 0.00019 -0.00186 D8 -3.10371 -0.00001 0.00018 0.00040 0.00059 -3.10312 D9 3.10805 0.00001 -0.00028 0.00046 0.00018 3.10823 D10 0.00639 0.00001 0.00000 0.00058 0.00058 0.00697 D11 0.94576 -0.00001 0.00045 0.00043 0.00088 0.94664 D12 -2.18873 0.00000 0.00056 0.00072 0.00128 -2.18746 D13 -3.07236 0.00000 0.00068 0.00034 0.00102 -3.07134 D14 0.07633 0.00001 0.00079 0.00063 0.00142 0.07775 D15 -1.09519 -0.00003 0.00034 0.00037 0.00070 -1.09449 D16 2.05351 -0.00002 0.00044 0.00066 0.00110 2.05460 D17 -0.92567 0.00001 0.00038 -0.00025 0.00013 -0.92554 D18 1.10831 0.00003 0.00057 -0.00031 0.00026 1.10856 D19 -3.06681 0.00000 0.00030 -0.00029 0.00000 -3.06681 D20 -0.10681 0.00000 -0.00097 -0.00042 -0.00139 -0.10820 D21 3.02255 0.00002 -0.00112 -0.00059 -0.00171 3.02084 D22 3.02740 -0.00001 -0.00108 -0.00072 -0.00180 3.02560 D23 -0.12642 0.00000 -0.00123 -0.00089 -0.00212 -0.12854 D24 3.13273 -0.00002 -0.00011 -0.00052 -0.00062 3.13210 D25 -0.00980 -0.00001 0.00023 -0.00059 -0.00035 -0.01015 D26 -0.00076 -0.00001 0.00002 -0.00019 -0.00017 -0.00093 D27 3.13990 0.00000 0.00036 -0.00026 0.00010 3.14000 D28 -0.79099 0.00002 0.00106 0.00037 0.00143 -0.78956 D29 -3.04855 0.00004 0.00115 0.00044 0.00159 -3.04696 D30 1.15057 0.00003 0.00076 0.00047 0.00124 1.15180 D31 2.36252 0.00000 0.00120 0.00053 0.00173 2.36425 D32 0.10495 0.00002 0.00129 0.00060 0.00190 0.10684 D33 -1.97912 0.00002 0.00090 0.00064 0.00154 -1.97758 D34 3.13587 0.00000 0.00001 -0.00011 -0.00011 3.13576 D35 0.00272 -0.00003 -0.00002 -0.00041 -0.00043 0.00229 D36 -0.01912 0.00001 -0.00015 -0.00030 -0.00045 -0.01957 D37 3.13092 -0.00001 -0.00018 -0.00059 -0.00077 3.13014 D38 0.88568 -0.00001 -0.00046 -0.00028 -0.00075 0.88494 D39 -2.29303 -0.00001 -0.00074 -0.00040 -0.00114 -2.29417 D40 -3.13708 -0.00005 -0.00083 -0.00036 -0.00120 -3.13828 D41 -0.03260 -0.00005 -0.00111 -0.00048 -0.00159 -0.03420 D42 -1.04175 -0.00002 -0.00014 -0.00017 -0.00030 -1.04205 D43 2.06273 -0.00002 -0.00041 -0.00029 -0.00070 2.06203 D44 -1.02115 0.00000 0.00017 -0.00030 -0.00013 -1.02128 D45 -3.02737 0.00000 0.00049 -0.00038 0.00011 -3.02726 D46 1.00721 -0.00001 0.00040 -0.00027 0.00013 1.00734 D47 -0.99901 -0.00001 0.00072 -0.00036 0.00037 -0.99864 D48 3.13790 0.00002 0.00061 -0.00017 0.00045 3.13835 D49 1.13169 0.00002 0.00094 -0.00025 0.00069 1.13237 D50 -0.06742 -0.00001 -0.00057 0.00035 -0.00022 -0.06764 D51 1.86769 0.00001 -0.00071 0.00055 -0.00016 1.86753 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.005455 0.001800 NO RMS Displacement 0.001183 0.001200 YES Predicted change in Energy=-2.857329D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.885133 -0.413614 -0.597522 2 6 0 -2.311617 0.767589 -1.338839 3 6 0 -1.016413 1.191390 -0.643216 4 6 0 -0.062645 0.060619 -0.509123 5 6 0 -0.654647 -1.252461 -0.951044 6 6 0 -2.033293 -1.434102 -0.405078 7 1 0 -3.921622 -0.391301 -0.295085 8 1 0 -3.025063 1.594865 -1.523860 9 1 0 0.005799 -2.119311 -0.770338 10 1 0 -2.281046 -2.373236 0.075842 11 8 0 -1.934416 0.349052 -2.671199 12 8 0 -1.633020 -2.171896 -3.280362 13 16 0 -0.914501 -1.000967 -2.797181 14 6 0 -0.810256 2.436420 -0.214349 15 1 0 0.093799 2.754598 0.286890 16 1 0 -1.530848 3.234070 -0.332498 17 6 0 1.192021 0.169124 -0.063401 18 1 0 1.868376 -0.667240 0.031475 19 1 0 1.634646 1.104766 0.247481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507883 0.000000 3 C 2.463786 1.530049 0.000000 4 C 2.863416 2.499222 1.485361 0.000000 5 C 2.409089 2.641312 2.489586 1.506632 0.000000 6 C 1.343154 2.407658 2.825591 2.475575 1.493900 7 H 1.079943 2.241554 3.326612 3.891240 3.441657 8 H 2.216229 1.107982 2.230022 3.487050 3.748900 9 H 3.361065 3.745370 3.467249 2.196591 1.104660 10 H 2.158346 3.444857 3.850052 3.344718 2.226164 11 O 2.405339 1.446594 2.380121 2.874246 2.676113 12 O 3.443396 3.587558 4.318152 3.889726 2.688549 13 S 3.011125 2.684489 3.075123 2.662298 1.881221 14 C 3.546073 2.510690 1.332865 2.508036 3.764940 15 H 4.437768 3.518128 2.131030 2.813474 4.260184 16 H 3.899990 2.775941 2.129255 3.501086 4.612947 17 C 4.153077 3.776292 2.501678 1.335899 2.493792 18 H 4.801647 4.626968 3.497389 2.133276 2.770104 19 H 4.842304 4.266508 2.798028 2.131546 3.497691 6 7 8 9 10 6 C 0.000000 7 H 2.159935 0.000000 8 H 3.377858 2.501712 0.000000 9 H 2.181931 4.317004 4.852734 0.000000 10 H 1.083807 2.599451 4.342630 2.451563 0.000000 11 O 2.885259 3.184812 2.014435 3.670221 3.882942 12 O 2.995299 4.161742 4.383101 2.998119 3.424118 13 S 2.676090 3.959161 3.579688 2.491131 3.464798 14 C 4.063637 4.205131 2.707103 4.661518 5.037879 15 H 4.748531 5.134100 3.788283 4.988032 5.655008 16 H 4.695695 4.342869 2.517739 5.586741 5.671985 17 C 3.617973 5.149476 4.685026 2.672792 4.306411 18 H 4.000210 5.805762 5.610876 2.494114 4.486658 19 H 4.508377 5.779681 5.009064 3.752835 5.240096 11 12 13 14 15 11 O 0.000000 12 O 2.610957 0.000000 13 S 1.696658 1.456299 0.000000 14 C 3.414228 5.595888 4.300875 0.000000 15 H 4.318634 6.322779 4.963107 1.081569 0.000000 16 H 3.735735 6.158312 4.938632 1.081415 1.803611 17 C 4.075241 4.879556 3.644187 3.028618 2.830808 18 H 4.774780 5.048963 3.982094 4.107092 3.863074 19 H 4.672044 5.818920 4.494689 2.822079 2.257810 16 17 18 19 16 H 0.000000 17 C 4.108567 0.000000 18 H 5.187236 1.079798 0.000000 19 H 3.858842 1.080736 1.800360 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171598 -1.360780 -1.336938 2 6 0 0.401424 -1.457505 0.054465 3 6 0 1.526147 -0.428528 0.185826 4 6 0 1.070942 0.939898 -0.169837 5 6 0 -0.334225 0.960418 -0.712999 6 6 0 -0.540960 -0.126532 -1.716761 7 1 0 -0.278126 -2.260277 -1.925014 8 1 0 0.676104 -2.481303 0.376976 9 1 0 -0.656192 1.954537 -1.071240 10 1 0 -1.001352 0.124261 -2.665328 11 8 0 -0.613236 -1.068646 1.009393 12 8 0 -2.733815 0.271055 0.284520 13 16 0 -1.368828 0.430892 0.766255 14 6 0 2.758512 -0.762209 0.568528 15 1 0 3.569535 -0.052457 0.659560 16 1 0 3.050792 -1.772297 0.821019 17 6 0 1.799811 2.049514 -0.021076 18 1 0 1.451777 3.035406 -0.290988 19 1 0 2.804802 2.052941 0.376381 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6649422 0.9800657 0.8639147 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 351.2249425165 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\jr3915\Desktop\TS lab\Alternative pathway\endo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000596 -0.000007 -0.000151 Ang= 0.07 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) = -0.340879809227E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015751 0.000034185 -0.000040563 2 6 -0.000015293 -0.000046484 0.000061629 3 6 -0.000010642 -0.000018101 -0.000009623 4 6 0.000026064 0.000017692 -0.000019459 5 6 -0.000039226 -0.000032128 -0.000057585 6 6 0.000051782 -0.000002190 0.000002345 7 1 0.000017228 0.000003708 0.000023223 8 1 -0.000007949 0.000001510 -0.000010388 9 1 -0.000000314 0.000031930 0.000009197 10 1 -0.000014254 -0.000006381 -0.000018715 11 8 -0.000023686 0.000076405 -0.000020343 12 8 0.000014528 0.000024118 0.000006833 13 16 0.000035209 -0.000114283 0.000055990 14 6 0.000003260 0.000040761 0.000024064 15 1 0.000006139 -0.000001536 0.000005287 16 1 -0.000002826 0.000003973 -0.000010210 17 6 -0.000028966 -0.000022633 0.000008453 18 1 0.000000262 0.000001343 -0.000002799 19 1 0.000004435 0.000008110 -0.000007336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114283 RMS 0.000030078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074000 RMS 0.000014212 Search for a local minimum. Step number 27 out of a maximum of 114 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 16 17 18 19 20 21 22 23 24 25 26 27 DE= -4.80D-07 DEPred=-2.86D-07 R= 1.68D+00 Trust test= 1.68D+00 RLast= 6.95D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 0 1 0 Eigenvalues --- 0.00252 0.01118 0.01474 0.01761 0.01806 Eigenvalues --- 0.01951 0.01967 0.02141 0.02570 0.03988 Eigenvalues --- 0.04439 0.04561 0.05088 0.06165 0.07553 Eigenvalues --- 0.08602 0.09783 0.12008 0.12542 0.13603 Eigenvalues --- 0.13781 0.15073 0.15938 0.16000 0.16005 Eigenvalues --- 0.16099 0.16126 0.19195 0.21145 0.24518 Eigenvalues --- 0.24914 0.30829 0.32262 0.32574 0.32614 Eigenvalues --- 0.32989 0.34196 0.34650 0.34980 0.35650 Eigenvalues --- 0.35983 0.37216 0.39660 0.41622 0.43945 Eigenvalues --- 0.45965 0.54435 0.68078 0.68741 0.77842 Eigenvalues --- 0.89429 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-4.02198500D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.52122 -0.64656 0.05268 0.09509 -0.02244 Iteration 1 RMS(Cart)= 0.00030084 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84949 -0.00003 -0.00015 -0.00002 -0.00017 2.84931 R2 2.53819 0.00002 0.00004 0.00002 0.00006 2.53825 R3 2.04080 -0.00001 -0.00005 0.00001 -0.00004 2.04076 R4 2.89137 0.00000 -0.00005 -0.00001 -0.00006 2.89131 R5 2.09378 0.00001 0.00005 -0.00001 0.00004 2.09383 R6 2.73367 0.00002 0.00016 -0.00001 0.00015 2.73381 R7 2.80693 0.00001 0.00005 -0.00003 0.00002 2.80695 R8 2.51875 0.00005 0.00005 0.00001 0.00007 2.51882 R9 2.84712 0.00001 0.00007 0.00002 0.00009 2.84721 R10 2.52448 -0.00002 -0.00007 0.00004 -0.00003 2.52446 R11 2.82306 -0.00003 -0.00012 -0.00005 -0.00017 2.82289 R12 2.08750 -0.00002 -0.00003 -0.00003 -0.00007 2.08744 R13 3.55499 -0.00006 -0.00001 -0.00008 -0.00009 3.55490 R14 2.04810 0.00000 0.00004 -0.00001 0.00002 2.04812 R15 3.20622 0.00007 0.00013 0.00010 0.00022 3.20644 R16 2.75201 -0.00003 0.00003 -0.00008 -0.00005 2.75196 R17 2.04387 0.00001 0.00003 0.00000 0.00003 2.04390 R18 2.04358 0.00001 -0.00001 0.00001 0.00000 2.04358 R19 2.04052 0.00000 -0.00001 0.00000 0.00000 2.04052 R20 2.04230 0.00001 0.00004 0.00000 0.00004 2.04234 A1 2.00908 0.00000 -0.00004 0.00003 -0.00002 2.00906 A2 2.07892 0.00001 0.00014 -0.00001 0.00013 2.07905 A3 2.19477 -0.00001 -0.00009 -0.00001 -0.00010 2.19467 A4 1.89171 0.00001 0.00004 0.00003 0.00007 1.89178 A5 2.00653 0.00000 0.00005 -0.00001 0.00003 2.00657 A6 1.90216 0.00000 0.00007 -0.00003 0.00004 1.90220 A7 1.99785 0.00000 -0.00002 0.00004 0.00002 1.99786 A8 1.85266 0.00000 -0.00006 0.00000 -0.00006 1.85261 A9 1.80300 0.00000 -0.00009 -0.00003 -0.00012 1.80288 A10 1.95383 -0.00001 -0.00007 -0.00002 -0.00009 1.95374 A11 2.13643 0.00001 0.00008 0.00000 0.00008 2.13652 A12 2.19290 0.00000 -0.00001 0.00002 0.00001 2.19290 A13 1.96567 0.00001 0.00002 0.00003 0.00005 1.96572 A14 2.17895 0.00001 0.00004 0.00001 0.00004 2.17900 A15 2.13849 -0.00002 -0.00006 -0.00004 -0.00009 2.13840 A16 1.94055 -0.00001 0.00008 0.00007 0.00016 1.94071 A17 1.98341 -0.00001 -0.00023 -0.00001 -0.00023 1.98318 A18 1.79837 0.00000 -0.00010 -0.00008 -0.00018 1.79819 A19 1.97855 0.00001 -0.00003 0.00005 0.00002 1.97857 A20 1.82082 0.00001 0.00002 -0.00004 -0.00002 1.82081 A21 1.92626 -0.00001 0.00028 -0.00001 0.00026 1.92652 A22 2.02699 0.00001 0.00005 -0.00001 0.00004 2.02704 A23 2.18579 -0.00001 -0.00020 0.00003 -0.00018 2.18561 A24 2.06973 0.00001 0.00014 -0.00002 0.00012 2.06985 A25 2.04356 -0.00002 0.00002 -0.00005 -0.00004 2.04353 A26 1.68760 0.00000 -0.00008 0.00003 -0.00005 1.68755 A27 1.86112 0.00001 0.00006 0.00003 0.00010 1.86122 A28 1.94746 0.00000 0.00010 -0.00006 0.00004 1.94750 A29 2.15700 0.00000 -0.00013 0.00006 -0.00007 2.15692 A30 2.15408 0.00000 -0.00001 -0.00004 -0.00005 2.15404 A31 1.97210 0.00000 0.00013 -0.00001 0.00012 1.97222 A32 2.15878 0.00000 0.00006 -0.00002 0.00004 2.15883 A33 2.15430 0.00000 -0.00005 0.00002 -0.00003 2.15427 A34 1.97008 0.00000 -0.00001 0.00000 -0.00001 1.97007 D1 -0.91286 0.00000 -0.00016 0.00002 -0.00014 -0.91300 D2 3.10995 0.00000 -0.00021 -0.00004 -0.00025 3.10969 D3 1.09617 0.00000 -0.00017 0.00002 -0.00015 1.09603 D4 2.25800 -0.00001 -0.00034 -0.00012 -0.00046 2.25754 D5 -0.00238 -0.00001 -0.00039 -0.00018 -0.00058 -0.00296 D6 -2.01616 -0.00001 -0.00035 -0.00012 -0.00047 -2.01663 D7 -0.00186 0.00000 0.00016 0.00002 0.00018 -0.00168 D8 -3.10312 0.00000 0.00038 0.00013 0.00051 -3.10261 D9 3.10823 0.00001 0.00036 0.00017 0.00053 3.10876 D10 0.00697 0.00001 0.00058 0.00029 0.00087 0.00783 D11 0.94664 0.00000 0.00017 0.00002 0.00019 0.94683 D12 -2.18746 0.00000 0.00028 -0.00003 0.00025 -2.18721 D13 -3.07134 0.00000 0.00026 0.00006 0.00031 -3.07103 D14 0.07775 0.00000 0.00036 0.00001 0.00037 0.07812 D15 -1.09449 -0.00001 0.00010 0.00004 0.00014 -1.09435 D16 2.05460 0.00000 0.00020 -0.00001 0.00020 2.05480 D17 -0.92554 0.00001 0.00007 0.00000 0.00007 -0.92547 D18 1.10856 0.00001 0.00013 0.00002 0.00015 1.10871 D19 -3.06681 0.00001 0.00003 0.00005 0.00008 -3.06673 D20 -0.10820 0.00000 -0.00021 -0.00012 -0.00033 -0.10853 D21 3.02084 0.00001 -0.00014 -0.00009 -0.00023 3.02061 D22 3.02560 0.00000 -0.00032 -0.00007 -0.00039 3.02521 D23 -0.12854 0.00000 -0.00025 -0.00005 -0.00029 -0.12883 D24 3.13210 0.00000 -0.00027 0.00004 -0.00024 3.13187 D25 -0.01015 -0.00001 -0.00029 -0.00001 -0.00030 -0.01045 D26 -0.00093 0.00000 -0.00015 -0.00002 -0.00017 -0.00110 D27 3.14000 -0.00001 -0.00017 -0.00006 -0.00023 3.13977 D28 -0.78956 0.00001 0.00027 0.00015 0.00043 -0.78913 D29 -3.04696 0.00001 0.00043 0.00003 0.00047 -3.04650 D30 1.15180 0.00002 0.00028 0.00010 0.00038 1.15218 D31 2.36425 0.00000 0.00020 0.00013 0.00033 2.36458 D32 0.10684 0.00000 0.00036 0.00001 0.00037 0.10721 D33 -1.97758 0.00001 0.00021 0.00007 0.00028 -1.97729 D34 3.13576 0.00000 -0.00021 0.00012 -0.00009 3.13567 D35 0.00229 -0.00001 -0.00053 0.00016 -0.00037 0.00192 D36 -0.01957 0.00001 -0.00013 0.00015 0.00002 -0.01955 D37 3.13014 0.00000 -0.00045 0.00019 -0.00026 3.12988 D38 0.88494 -0.00001 -0.00024 -0.00012 -0.00036 0.88457 D39 -2.29417 -0.00001 -0.00046 -0.00022 -0.00068 -2.29485 D40 -3.13828 -0.00001 -0.00051 -0.00003 -0.00053 -3.13881 D41 -0.03420 -0.00001 -0.00073 -0.00013 -0.00086 -0.03505 D42 -1.04205 -0.00001 -0.00017 -0.00004 -0.00022 -1.04227 D43 2.06203 -0.00001 -0.00039 -0.00015 -0.00054 2.06149 D44 -1.02128 0.00000 -0.00003 0.00000 -0.00003 -1.02131 D45 -3.02726 0.00000 -0.00013 0.00005 -0.00008 -3.02734 D46 1.00734 0.00000 0.00003 0.00003 0.00006 1.00740 D47 -0.99864 0.00000 -0.00007 0.00008 0.00001 -0.99863 D48 3.13835 0.00001 0.00015 0.00006 0.00021 3.13856 D49 1.13237 0.00001 0.00006 0.00010 0.00016 1.13254 D50 -0.06764 0.00000 -0.00006 0.00000 -0.00006 -0.06770 D51 1.86753 0.00000 0.00000 0.00003 0.00003 1.86757 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001374 0.001800 YES RMS Displacement 0.000301 0.001200 YES Predicted change in Energy=-6.138082D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5079 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0799 -DE/DX = 0.0 ! ! R4 R(2,3) 1.53 -DE/DX = 0.0 ! ! R5 R(2,8) 1.108 -DE/DX = 0.0 ! ! R6 R(2,11) 1.4466 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4854 -DE/DX = 0.0 ! ! R8 R(3,14) 1.3329 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5066 -DE/DX = 0.0 ! ! R10 R(4,17) 1.3359 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4939 -DE/DX = 0.0 ! ! R12 R(5,9) 1.1047 -DE/DX = 0.0 ! ! R13 R(5,13) 1.8812 -DE/DX = -0.0001 ! ! R14 R(6,10) 1.0838 -DE/DX = 0.0 ! ! R15 R(11,13) 1.6967 -DE/DX = 0.0001 ! ! R16 R(12,13) 1.4563 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0816 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0814 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0798 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.1119 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.1132 -DE/DX = 0.0 ! ! A3 A(6,1,7) 125.751 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.3867 -DE/DX = 0.0 ! ! A5 A(1,2,8) 114.9658 -DE/DX = 0.0 ! ! A6 A(1,2,11) 108.986 -DE/DX = 0.0 ! ! A7 A(3,2,8) 114.4682 -DE/DX = 0.0 ! ! A8 A(3,2,11) 106.1498 -DE/DX = 0.0 ! ! A9 A(8,2,11) 103.3044 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9462 -DE/DX = 0.0 ! ! A11 A(2,3,14) 122.4085 -DE/DX = 0.0 ! ! A12 A(4,3,14) 125.6438 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.6246 -DE/DX = 0.0 ! ! A14 A(3,4,17) 124.8447 -DE/DX = 0.0 ! ! A15 A(5,4,17) 122.5266 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.1855 -DE/DX = 0.0 ! ! A17 A(4,5,9) 113.641 -DE/DX = 0.0 ! ! A18 A(4,5,13) 103.0388 -DE/DX = 0.0 ! ! A19 A(6,5,9) 113.3627 -DE/DX = 0.0 ! ! A20 A(6,5,13) 104.3254 -DE/DX = 0.0 ! ! A21 A(9,5,13) 110.3666 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.1381 -DE/DX = 0.0 ! ! A23 A(1,6,10) 125.2364 -DE/DX = 0.0 ! ! A24 A(5,6,10) 118.5866 -DE/DX = 0.0 ! ! A25 A(2,11,13) 117.0874 -DE/DX = 0.0 ! ! A26 A(5,13,11) 96.6924 -DE/DX = 0.0 ! ! A27 A(5,13,12) 106.6343 -DE/DX = 0.0 ! ! A28 A(11,13,12) 111.5811 -DE/DX = 0.0 ! ! A29 A(3,14,15) 123.5868 -DE/DX = 0.0 ! ! A30 A(3,14,16) 123.42 -DE/DX = 0.0 ! ! A31 A(15,14,16) 112.9932 -DE/DX = 0.0 ! ! A32 A(4,17,18) 123.6893 -DE/DX = 0.0 ! ! A33 A(4,17,19) 123.4321 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.8772 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -52.3029 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 178.1868 -DE/DX = 0.0 ! ! D3 D(6,1,2,11) 62.806 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 129.3739 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.1364 -DE/DX = 0.0 ! ! D6 D(7,1,2,11) -115.5172 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.1064 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -177.7956 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 178.0885 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) 0.3992 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 54.2383 -DE/DX = 0.0 ! ! D12 D(1,2,3,14) -125.332 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -175.975 -DE/DX = 0.0 ! ! D14 D(8,2,3,14) 4.4547 -DE/DX = 0.0 ! ! D15 D(11,2,3,4) -62.7095 -DE/DX = 0.0 ! ! D16 D(11,2,3,14) 117.7202 -DE/DX = 0.0 ! ! D17 D(1,2,11,13) -53.0297 -DE/DX = 0.0 ! ! D18 D(3,2,11,13) 63.516 -DE/DX = 0.0 ! ! D19 D(8,2,11,13) -175.7153 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -6.1994 -DE/DX = 0.0 ! ! D21 D(2,3,4,17) 173.0816 -DE/DX = 0.0 ! ! D22 D(14,3,4,5) 173.3542 -DE/DX = 0.0 ! ! D23 D(14,3,4,17) -7.3648 -DE/DX = 0.0 ! ! D24 D(2,3,14,15) 179.4563 -DE/DX = 0.0 ! ! D25 D(2,3,14,16) -0.5814 -DE/DX = 0.0 ! ! D26 D(4,3,14,15) -0.0533 -DE/DX = 0.0 ! ! D27 D(4,3,14,16) 179.909 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -45.2385 -DE/DX = 0.0 ! ! D29 D(3,4,5,9) -174.5782 -DE/DX = 0.0 ! ! D30 D(3,4,5,13) 65.9934 -DE/DX = 0.0 ! ! D31 D(17,4,5,6) 135.4614 -DE/DX = 0.0 ! ! D32 D(17,4,5,9) 6.1217 -DE/DX = 0.0 ! ! D33 D(17,4,5,13) -113.3067 -DE/DX = 0.0 ! ! D34 D(3,4,17,18) 179.6659 -DE/DX = 0.0 ! ! D35 D(3,4,17,19) 0.1312 -DE/DX = 0.0 ! ! D36 D(5,4,17,18) -1.1213 -DE/DX = 0.0 ! ! D37 D(5,4,17,19) 179.3441 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 50.7031 -DE/DX = 0.0 ! ! D39 D(4,5,6,10) -131.4462 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) -179.8099 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -1.9592 -DE/DX = 0.0 ! ! D42 D(13,5,6,1) -59.7051 -DE/DX = 0.0 ! ! D43 D(13,5,6,10) 118.1456 -DE/DX = 0.0 ! ! D44 D(4,5,13,11) -58.5151 -DE/DX = 0.0 ! ! D45 D(4,5,13,12) -173.449 -DE/DX = 0.0 ! ! D46 D(6,5,13,11) 57.7163 -DE/DX = 0.0 ! ! D47 D(6,5,13,12) -57.2177 -DE/DX = 0.0 ! ! D48 D(9,5,13,11) 179.8142 -DE/DX = 0.0 ! ! D49 D(9,5,13,12) 64.8803 -DE/DX = 0.0 ! ! D50 D(2,11,13,5) -3.8754 -DE/DX = 0.0 ! ! D51 D(2,11,13,12) 107.0019 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.885133 -0.413614 -0.597522 2 6 0 -2.311617 0.767589 -1.338839 3 6 0 -1.016413 1.191390 -0.643216 4 6 0 -0.062645 0.060619 -0.509123 5 6 0 -0.654647 -1.252461 -0.951044 6 6 0 -2.033293 -1.434102 -0.405078 7 1 0 -3.921622 -0.391301 -0.295085 8 1 0 -3.025063 1.594865 -1.523860 9 1 0 0.005799 -2.119311 -0.770338 10 1 0 -2.281046 -2.373236 0.075842 11 8 0 -1.934416 0.349052 -2.671199 12 8 0 -1.633020 -2.171896 -3.280362 13 16 0 -0.914501 -1.000967 -2.797181 14 6 0 -0.810256 2.436420 -0.214349 15 1 0 0.093799 2.754598 0.286890 16 1 0 -1.530848 3.234070 -0.332498 17 6 0 1.192021 0.169124 -0.063401 18 1 0 1.868376 -0.667240 0.031475 19 1 0 1.634646 1.104766 0.247481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507883 0.000000 3 C 2.463786 1.530049 0.000000 4 C 2.863416 2.499222 1.485361 0.000000 5 C 2.409089 2.641312 2.489586 1.506632 0.000000 6 C 1.343154 2.407658 2.825591 2.475575 1.493900 7 H 1.079943 2.241554 3.326612 3.891240 3.441657 8 H 2.216229 1.107982 2.230022 3.487050 3.748900 9 H 3.361065 3.745370 3.467249 2.196591 1.104660 10 H 2.158346 3.444857 3.850052 3.344718 2.226164 11 O 2.405339 1.446594 2.380121 2.874246 2.676113 12 O 3.443396 3.587558 4.318152 3.889726 2.688549 13 S 3.011125 2.684489 3.075123 2.662298 1.881221 14 C 3.546073 2.510690 1.332865 2.508036 3.764940 15 H 4.437768 3.518128 2.131030 2.813474 4.260184 16 H 3.899990 2.775941 2.129255 3.501086 4.612947 17 C 4.153077 3.776292 2.501678 1.335899 2.493792 18 H 4.801647 4.626968 3.497389 2.133276 2.770104 19 H 4.842304 4.266508 2.798028 2.131546 3.497691 6 7 8 9 10 6 C 0.000000 7 H 2.159935 0.000000 8 H 3.377858 2.501712 0.000000 9 H 2.181931 4.317004 4.852734 0.000000 10 H 1.083807 2.599451 4.342630 2.451563 0.000000 11 O 2.885259 3.184812 2.014435 3.670221 3.882942 12 O 2.995299 4.161742 4.383101 2.998119 3.424118 13 S 2.676090 3.959161 3.579688 2.491131 3.464798 14 C 4.063637 4.205131 2.707103 4.661518 5.037879 15 H 4.748531 5.134100 3.788283 4.988032 5.655008 16 H 4.695695 4.342869 2.517739 5.586741 5.671985 17 C 3.617973 5.149476 4.685026 2.672792 4.306411 18 H 4.000210 5.805762 5.610876 2.494114 4.486658 19 H 4.508377 5.779681 5.009064 3.752835 5.240096 11 12 13 14 15 11 O 0.000000 12 O 2.610957 0.000000 13 S 1.696658 1.456299 0.000000 14 C 3.414228 5.595888 4.300875 0.000000 15 H 4.318634 6.322779 4.963107 1.081569 0.000000 16 H 3.735735 6.158312 4.938632 1.081415 1.803611 17 C 4.075241 4.879556 3.644187 3.028618 2.830808 18 H 4.774780 5.048963 3.982094 4.107092 3.863074 19 H 4.672044 5.818920 4.494689 2.822079 2.257810 16 17 18 19 16 H 0.000000 17 C 4.108567 0.000000 18 H 5.187236 1.079798 0.000000 19 H 3.858842 1.080736 1.800360 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171598 -1.360780 -1.336938 2 6 0 0.401424 -1.457505 0.054465 3 6 0 1.526147 -0.428528 0.185826 4 6 0 1.070942 0.939898 -0.169837 5 6 0 -0.334225 0.960418 -0.712999 6 6 0 -0.540960 -0.126532 -1.716761 7 1 0 -0.278126 -2.260277 -1.925014 8 1 0 0.676104 -2.481303 0.376976 9 1 0 -0.656192 1.954537 -1.071240 10 1 0 -1.001352 0.124261 -2.665328 11 8 0 -0.613236 -1.068646 1.009393 12 8 0 -2.733815 0.271055 0.284520 13 16 0 -1.368828 0.430892 0.766255 14 6 0 2.758512 -0.762209 0.568528 15 1 0 3.569535 -0.052457 0.659560 16 1 0 3.050792 -1.772297 0.821019 17 6 0 1.799811 2.049514 -0.021076 18 1 0 1.451777 3.035406 -0.290988 19 1 0 2.804802 2.052941 0.376381 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6649422 0.9800657 0.8639147 ********************************************************************** 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 -- -1.17485 -1.11397 -1.04108 -1.01048 -0.99285 Alpha occ. eigenvalues -- -0.90434 -0.86734 -0.80179 -0.78426 -0.71286 Alpha occ. eigenvalues -- -0.64622 -0.64048 -0.61300 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54967 -0.53120 -0.52521 -0.50997 -0.48437 Alpha occ. eigenvalues -- -0.47777 -0.47412 -0.45597 -0.43658 -0.41081 Alpha occ. eigenvalues -- -0.40028 -0.38627 -0.36634 -0.32433 Alpha virt. eigenvalues -- -0.01177 -0.00284 0.01385 0.03074 0.04615 Alpha virt. eigenvalues -- 0.05558 0.11179 0.11456 0.12666 0.13099 Alpha virt. eigenvalues -- 0.13533 0.14640 0.18445 0.18839 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20263 0.20499 0.20581 0.20900 Alpha virt. eigenvalues -- 0.21126 0.21382 0.21589 0.21767 0.22627 Alpha virt. eigenvalues -- 0.22681 0.23121 0.26577 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17485 -1.11397 -1.04108 -1.01048 -0.99285 1 1 C 1S 0.19180 -0.22656 0.03471 0.32582 -0.27019 2 1PX -0.00319 -0.02633 -0.00759 -0.05046 -0.03510 3 1PY 0.08138 -0.06154 -0.03521 0.13577 -0.00513 4 1PZ 0.05934 -0.06795 0.05436 -0.05992 -0.03388 5 2 C 1S 0.22280 -0.32568 0.17576 -0.07196 -0.27433 6 1PX -0.05913 0.01480 -0.15987 -0.05487 -0.11647 7 1PY 0.08893 -0.07997 0.00107 -0.02275 0.02587 8 1PZ -0.00378 -0.00130 0.10531 -0.16044 0.10181 9 3 C 1S 0.15926 -0.29670 -0.21386 -0.32519 -0.26874 10 1PX -0.07403 0.06124 -0.08506 -0.13138 -0.07630 11 1PY 0.00923 0.00196 -0.11421 0.01264 0.17331 12 1PZ -0.01950 0.01737 0.01836 -0.06995 -0.02005 13 4 C 1S 0.18037 -0.25077 -0.39745 -0.11040 0.27698 14 1PX -0.06384 0.00892 -0.05176 -0.14817 -0.02914 15 1PY -0.04677 0.06065 -0.05793 0.01206 0.18089 16 1PZ -0.00784 -0.00086 -0.00245 -0.08058 -0.01137 17 5 C 1S 0.28217 -0.14374 -0.20823 0.25179 0.20654 18 1PX -0.01903 -0.09725 -0.08570 -0.03628 0.06465 19 1PY -0.08809 0.05443 -0.02931 -0.08457 0.06835 20 1PZ 0.04881 0.01660 -0.00565 -0.09625 0.06257 21 6 C 1S 0.21967 -0.17908 -0.07542 0.44149 -0.09895 22 1PX 0.02100 -0.05274 -0.02052 0.02673 -0.01931 23 1PY -0.00474 0.03899 -0.05312 -0.04931 0.12493 24 1PZ 0.10010 -0.05904 -0.01440 0.05544 0.00813 25 7 H 1S 0.04646 -0.06480 0.01608 0.11335 -0.11167 26 8 H 1S 0.05727 -0.10948 0.06951 -0.05317 -0.13541 27 9 H 1S 0.08817 -0.03348 -0.09774 0.09576 0.10457 28 10 H 1S 0.05918 -0.04571 -0.03119 0.16770 -0.03089 29 11 O 1S 0.30213 -0.20412 0.59918 -0.29455 0.33205 30 1PX 0.00409 -0.12765 0.06043 -0.04005 -0.06350 31 1PY 0.10067 0.02791 0.02230 -0.01408 0.10106 32 1PZ -0.11692 0.09062 -0.11222 0.01385 0.01515 33 12 O 1S 0.39394 0.49883 -0.10844 -0.10941 -0.21249 34 1PX 0.22865 0.20503 -0.02720 -0.02808 -0.02798 35 1PY 0.01106 0.02718 -0.02795 0.00673 -0.01508 36 1PZ 0.05398 0.07621 -0.00416 -0.02949 -0.01725 37 13 S 1S 0.52267 0.27369 0.01960 -0.04704 0.11094 38 1PX -0.08338 -0.28348 0.07712 0.04386 0.16368 39 1PY -0.10770 -0.00342 -0.14192 0.07035 -0.05693 40 1PZ -0.16691 -0.05747 0.05579 -0.06082 0.00880 41 1D 0 -0.02317 -0.02162 -0.00838 0.01753 -0.00103 42 1D+1 0.01771 0.03897 0.00025 -0.01639 -0.01567 43 1D-1 -0.00384 -0.00048 0.00075 -0.00051 -0.01256 44 1D+2 0.03952 0.04550 -0.02108 -0.00594 -0.02509 45 1D-2 -0.00333 0.01215 -0.02176 0.00751 -0.01313 46 14 C 1S 0.04096 -0.13492 -0.18231 -0.35929 -0.30145 47 1PX -0.03466 0.07584 0.05066 0.09905 0.09129 48 1PY 0.00747 -0.01703 -0.05137 -0.03621 0.02270 49 1PZ -0.00996 0.02304 0.02734 0.02406 0.02806 50 15 H 1S 0.01163 -0.04426 -0.08569 -0.14379 -0.09392 51 16 H 1S 0.01302 -0.04654 -0.05223 -0.13493 -0.13526 52 17 C 1S 0.05277 -0.11026 -0.32577 -0.15191 0.31626 53 1PX -0.02877 0.03201 0.06469 -0.01048 -0.08167 54 1PY -0.03306 0.05989 0.10809 0.05684 -0.05431 55 1PZ -0.00519 0.00542 0.01445 -0.01591 -0.01916 56 18 H 1S 0.01853 -0.03356 -0.11801 -0.04133 0.13789 57 19 H 1S 0.01404 -0.03962 -0.12355 -0.08251 0.10207 6 7 8 9 10 O O O O O Eigenvalues -- -0.90434 -0.86734 -0.80179 -0.78426 -0.71286 1 1 C 1S 0.24714 0.24725 0.21677 -0.10056 0.25164 2 1PX 0.04014 -0.11776 0.02915 -0.04018 0.01282 3 1PY -0.09020 0.10020 -0.04758 0.15609 -0.19333 4 1PZ 0.07419 -0.19252 -0.01257 -0.11003 -0.00824 5 2 C 1S 0.29300 -0.28829 -0.08195 -0.18971 -0.09899 6 1PX -0.07889 -0.10303 0.06642 0.00952 -0.18844 7 1PY -0.08124 -0.01628 0.10091 0.16906 -0.10947 8 1PZ -0.05290 -0.04207 -0.22021 0.08927 -0.13371 9 3 C 1S -0.12493 -0.10446 0.13885 0.22592 -0.20157 10 1PX -0.15764 0.24766 -0.08048 -0.08777 0.09511 11 1PY 0.01064 0.03831 0.12882 0.22682 0.13870 12 1PZ -0.05342 0.05078 -0.06766 -0.05682 -0.02926 13 4 C 1S 0.11741 -0.10164 0.10414 0.23461 0.22382 14 1PX 0.14673 0.18754 0.07824 0.05653 -0.16075 15 1PY 0.16504 0.12672 -0.14475 -0.24234 0.06171 16 1PZ 0.02593 0.02689 0.09040 0.00995 -0.07140 17 5 C 1S -0.27632 -0.22386 -0.27471 -0.11333 0.12882 18 1PX 0.08629 -0.05707 0.04171 0.16731 0.20615 19 1PY 0.04267 -0.05860 -0.09540 -0.10483 0.14085 20 1PZ 0.00701 -0.11279 0.21466 -0.10650 0.12261 21 6 C 1S -0.10897 0.31947 -0.17896 0.16359 -0.22794 22 1PX 0.03152 -0.02415 0.05192 0.03120 0.09229 23 1PY -0.16075 -0.17526 -0.23449 -0.00461 -0.12056 24 1PZ -0.02984 -0.09927 0.03027 -0.06478 0.08706 25 7 H 1S 0.12943 0.13176 0.12286 -0.08538 0.21845 26 8 H 1S 0.14717 -0.13472 -0.11547 -0.16326 -0.03242 27 9 H 1S -0.11350 -0.09681 -0.22217 -0.11540 0.07208 28 10 H 1S -0.06140 0.17642 -0.14307 0.09850 -0.19454 29 11 O 1S -0.02160 0.25491 -0.15823 0.17993 0.10759 30 1PX 0.11526 -0.15461 -0.21120 0.02748 -0.07185 31 1PY -0.16606 0.06506 0.29360 -0.04059 -0.08604 32 1PZ -0.07886 0.06874 0.03685 0.06880 0.00408 33 12 O 1S 0.27959 0.00284 -0.28141 0.32047 0.14396 34 1PX -0.01296 -0.00866 0.08983 -0.11368 -0.08413 35 1PY 0.00530 -0.03295 -0.03137 -0.02769 -0.00520 36 1PZ 0.02133 0.01559 0.04906 -0.00227 -0.01450 37 13 S 1S -0.20608 -0.03163 0.33905 -0.31874 -0.13029 38 1PX -0.16881 -0.03482 0.10889 -0.10086 -0.00108 39 1PY 0.01838 -0.13265 -0.11659 -0.06659 0.01451 40 1PZ 0.03867 0.08164 0.07729 0.07573 0.00493 41 1D 0 -0.01034 -0.01009 -0.01472 -0.01359 -0.00690 42 1D+1 0.02122 0.01481 -0.00220 0.01820 -0.00638 43 1D-1 0.01632 -0.00042 -0.00561 0.00819 -0.00362 44 1D+2 0.02563 -0.01899 -0.02352 0.01423 0.00061 45 1D-2 0.01058 -0.01612 -0.02070 -0.00412 0.00955 46 14 C 1S -0.31395 0.27787 -0.15267 -0.18017 0.19340 47 1PX 0.02440 0.06898 -0.06568 -0.11168 0.22111 48 1PY -0.00474 0.03309 0.06339 0.10646 -0.00402 49 1PZ 0.00508 0.01062 -0.03679 -0.04612 0.04625 50 15 H 1S -0.13019 0.17299 -0.07913 -0.10097 0.18440 51 16 H 1S -0.13677 0.12207 -0.12074 -0.16558 0.14045 52 17 C 1S 0.37966 0.24387 -0.05585 -0.21309 -0.22151 53 1PX -0.01247 0.06671 0.01650 -0.02797 -0.19160 54 1PY -0.01919 0.01915 -0.07796 -0.16692 -0.16836 55 1PZ -0.00501 0.01474 0.02983 -0.00418 -0.05556 56 18 H 1S 0.16832 0.10825 -0.07557 -0.18203 -0.15615 57 19 H 1S 0.16302 0.15464 -0.01644 -0.12141 -0.21807 11 12 13 14 15 O O O O O Eigenvalues -- -0.64622 -0.64048 -0.61300 -0.60075 -0.56066 1 1 C 1S -0.08087 0.02101 0.14429 0.08258 -0.01871 2 1PX -0.01908 0.14123 0.00172 -0.15213 0.05450 3 1PY 0.25473 0.08261 -0.20259 0.09722 -0.26858 4 1PZ 0.24340 0.09935 0.04156 -0.27683 -0.13530 5 2 C 1S 0.00118 -0.01537 -0.11538 -0.14878 0.06307 6 1PX -0.25036 0.19352 -0.13687 0.00349 0.13978 7 1PY 0.17610 0.15827 0.02773 0.27348 0.03248 8 1PZ -0.03691 -0.22174 -0.12657 0.24255 0.03662 9 3 C 1S -0.14615 0.03672 0.15443 0.07451 -0.02418 10 1PX -0.08606 -0.07333 0.19186 -0.06756 -0.32700 11 1PY 0.15640 -0.23866 0.13125 -0.10571 0.12332 12 1PZ -0.03754 -0.07780 0.00180 0.14014 -0.04706 13 4 C 1S -0.03330 -0.10608 -0.17847 -0.05518 0.01192 14 1PX 0.02000 -0.18513 0.07050 -0.20645 -0.07860 15 1PY -0.11696 0.02057 -0.18741 0.01682 -0.23576 16 1PZ 0.02950 -0.15176 0.04172 0.07815 0.08275 17 5 C 1S -0.04952 0.08045 0.19605 0.00038 0.02599 18 1PX -0.01643 0.17599 -0.24384 0.01995 0.00425 19 1PY -0.29214 -0.02307 0.11296 0.09253 0.05151 20 1PZ 0.04993 -0.10066 -0.06230 0.31688 0.05834 21 6 C 1S -0.00894 -0.06712 -0.14928 -0.06418 -0.01162 22 1PX 0.06399 0.16369 -0.00824 0.01526 -0.09702 23 1PY -0.02460 0.03250 0.06260 -0.32752 0.13342 24 1PZ 0.28144 0.16078 0.17330 -0.02171 -0.27050 25 7 H 1S -0.25714 -0.07583 0.17000 0.09514 0.19154 26 8 H 1S -0.15534 -0.11015 -0.12885 -0.19688 0.04786 27 9 H 1S -0.19890 0.01669 0.22289 -0.00941 0.03240 28 10 H 1S -0.18426 -0.16367 -0.16277 -0.07906 0.21226 29 11 O 1S -0.14384 0.06215 0.09030 -0.00956 -0.03558 30 1PX 0.12954 -0.23486 -0.06266 0.33723 0.08889 31 1PY -0.02823 0.27157 -0.08153 -0.01499 0.21990 32 1PZ -0.26984 0.14035 -0.02531 -0.01759 0.09516 33 12 O 1S 0.03672 0.23010 0.08782 0.08797 0.15134 34 1PX -0.01581 -0.20719 -0.08599 -0.06651 -0.18650 35 1PY -0.00492 -0.13536 0.02610 0.13333 -0.02402 36 1PZ -0.07673 -0.00798 -0.12811 -0.09226 -0.04944 37 13 S 1S -0.06028 -0.17655 -0.11830 0.01160 0.01947 38 1PX 0.04078 0.05573 0.04515 0.10716 0.14840 39 1PY 0.01417 -0.23178 0.05824 0.23088 -0.01215 40 1PZ -0.13361 0.12945 -0.13740 -0.10369 0.06194 41 1D 0 0.01136 -0.02152 0.02213 0.01219 -0.00335 42 1D+1 -0.01377 0.00056 -0.01155 -0.01210 -0.00842 43 1D-1 0.02065 -0.01044 -0.01221 -0.00755 -0.01559 44 1D+2 0.00905 -0.03305 -0.02012 0.02769 -0.01298 45 1D-2 -0.00073 -0.02294 0.00269 -0.00118 -0.01943 46 14 C 1S 0.10058 0.01974 -0.06205 0.01614 -0.00056 47 1PX 0.30194 -0.03440 -0.20758 -0.11173 0.36035 48 1PY 0.06351 -0.18011 0.28916 -0.10686 0.01689 49 1PZ 0.07526 -0.02276 -0.11621 0.05769 0.12436 50 15 H 1S 0.23001 -0.08127 -0.01266 -0.09295 0.21523 51 16 H 1S 0.07537 0.10276 -0.26608 0.05706 0.08287 52 17 C 1S 0.04487 0.08478 0.02523 0.02956 0.00248 53 1PX 0.16153 -0.00315 0.26608 -0.08184 0.26345 54 1PY 0.03387 0.27733 0.13851 0.23085 0.07126 55 1PZ 0.06174 -0.06997 0.08248 0.01772 0.13991 56 18 H 1S -0.00318 0.21460 0.03530 0.16858 -0.03122 57 19 H 1S 0.13960 0.02444 0.19683 -0.03166 0.21424 16 17 18 19 20 O O O O O Eigenvalues -- -0.54967 -0.53120 -0.52521 -0.50997 -0.48437 1 1 C 1S 0.01420 0.00072 0.08150 0.00279 0.00236 2 1PX 0.06789 -0.04626 0.08802 0.03942 0.12814 3 1PY 0.05127 0.07589 0.09122 0.33298 -0.02196 4 1PZ -0.11625 -0.12048 0.03713 0.04144 0.16406 5 2 C 1S -0.04496 -0.05492 -0.00840 0.11902 0.00559 6 1PX 0.07237 0.19125 0.02759 0.14905 0.07521 7 1PY -0.10201 -0.27149 0.32611 -0.08018 0.03154 8 1PZ 0.06559 0.09047 -0.09212 0.00030 -0.24282 9 3 C 1S 0.02433 -0.07107 0.01673 -0.04714 0.04971 10 1PX -0.04728 0.02462 -0.18464 0.02961 -0.08275 11 1PY 0.09347 -0.04183 -0.09283 -0.07157 0.05497 12 1PZ -0.10554 0.04052 -0.07993 0.04415 -0.19974 13 4 C 1S 0.00616 0.03097 -0.02991 -0.07497 0.01066 14 1PX -0.16515 0.03463 0.21738 0.00912 0.14972 15 1PY -0.24024 0.02007 0.06167 0.15929 -0.05148 16 1PZ -0.15022 0.07515 0.00534 0.05583 0.04969 17 5 C 1S 0.04117 0.09101 0.00852 -0.00472 -0.10065 18 1PX 0.23250 -0.07883 -0.15557 -0.06455 -0.21642 19 1PY -0.07172 -0.24980 0.30744 0.21285 -0.09120 20 1PZ -0.05052 0.11532 -0.20052 0.07011 0.07563 21 6 C 1S -0.00370 0.02062 -0.05601 0.03252 0.01580 22 1PX 0.19475 0.07440 0.08544 0.09167 -0.08936 23 1PY -0.02275 -0.06133 -0.05586 -0.23785 0.07753 24 1PZ 0.07365 0.26037 0.03320 0.01386 -0.06899 25 7 H 1S 0.01792 0.00731 -0.03191 -0.22355 -0.06349 26 8 H 1S 0.07131 0.21931 -0.24138 0.13888 -0.06035 27 9 H 1S -0.05616 -0.13219 0.27583 0.13304 -0.07668 28 10 H 1S -0.11330 -0.19130 -0.08782 -0.06144 0.10274 29 11 O 1S 0.14169 0.10379 0.07259 0.01400 0.17958 30 1PX 0.02354 -0.06346 0.10263 0.06222 -0.12526 31 1PY -0.28802 -0.08359 0.01607 0.15705 -0.11646 32 1PZ 0.27904 0.33572 0.06546 0.22209 0.26149 33 12 O 1S -0.21669 0.09541 -0.10097 0.11036 0.02542 34 1PX 0.24842 -0.11832 0.11101 -0.22946 -0.01721 35 1PY 0.16167 0.03469 0.17925 0.08180 0.41687 36 1PZ 0.30410 -0.17693 0.17193 0.06594 -0.31763 37 13 S 1S 0.06227 0.00933 -0.01785 0.09098 0.01104 38 1PX -0.25362 0.12926 -0.16149 0.10831 0.05445 39 1PY 0.15044 0.07957 0.11307 0.08544 0.26328 40 1PZ 0.15307 -0.09497 0.09880 0.16709 -0.15246 41 1D 0 -0.01579 0.04264 -0.01996 -0.00329 0.04306 42 1D+1 0.01126 -0.01462 0.02278 -0.01956 0.03161 43 1D-1 0.00042 -0.02169 -0.01187 -0.02806 -0.03550 44 1D+2 0.06879 -0.01440 0.02656 -0.01627 -0.02231 45 1D-2 0.02306 0.01086 -0.02619 -0.02580 -0.05572 46 14 C 1S 0.00009 -0.03816 -0.01383 -0.00880 -0.00260 47 1PX 0.11612 -0.07853 0.09227 0.10882 0.14028 48 1PY 0.09830 -0.24063 -0.24954 0.43836 -0.05501 49 1PZ -0.02871 0.03795 0.04043 -0.03142 -0.07370 50 15 H 1S 0.10666 -0.16091 -0.06048 0.26509 0.03512 51 16 H 1S -0.04267 0.13696 0.18004 -0.28860 0.05417 52 17 C 1S -0.00179 0.02922 0.00647 -0.02508 0.01507 53 1PX 0.15950 0.22984 0.15422 -0.06328 -0.24564 54 1PY 0.27178 -0.24461 -0.29351 -0.08437 0.10778 55 1PZ -0.03764 0.16296 0.05688 0.03268 -0.12253 56 18 H 1S 0.14482 -0.22948 -0.22808 -0.05973 0.16673 57 19 H 1S 0.10272 0.19873 0.11086 -0.03179 -0.20093 21 22 23 24 25 O O O O O Eigenvalues -- -0.47777 -0.47412 -0.45597 -0.43658 -0.41081 1 1 C 1S 0.03809 0.00909 0.02917 0.03595 0.00464 2 1PX 0.03960 -0.05396 -0.15849 0.12586 0.09858 3 1PY -0.26645 0.00069 0.02534 -0.08208 0.07800 4 1PZ -0.07883 -0.21044 0.08248 0.15635 -0.06862 5 2 C 1S -0.02227 0.00351 -0.01182 0.01516 0.00730 6 1PX 0.00282 0.23741 -0.04178 0.04436 -0.03803 7 1PY 0.10927 0.06219 -0.10901 0.17041 -0.16420 8 1PZ 0.09230 0.16044 0.01697 -0.18924 0.04449 9 3 C 1S -0.04502 0.04684 0.06416 -0.00834 -0.02635 10 1PX 0.04194 -0.20536 -0.15160 -0.08818 -0.00890 11 1PY -0.08633 -0.03532 0.28909 -0.16721 0.17855 12 1PZ 0.09759 -0.01714 0.20605 0.33129 0.29757 13 4 C 1S -0.04249 -0.02143 0.01761 -0.02211 0.02314 14 1PX 0.11719 0.14594 0.10802 -0.27415 -0.02934 15 1PY 0.15975 0.02355 -0.16154 0.20894 -0.07988 16 1PZ -0.06043 -0.00885 0.34845 0.31797 0.06099 17 5 C 1S 0.01603 -0.00869 0.01048 0.03211 -0.06064 18 1PX -0.03808 -0.14784 -0.26820 0.09991 0.16455 19 1PY -0.35223 0.02201 0.02852 -0.10939 0.11488 20 1PZ -0.23778 -0.14475 -0.10568 0.08716 -0.24514 21 6 C 1S 0.01918 -0.03707 0.02090 0.02038 0.01187 22 1PX 0.06827 0.04130 -0.11510 -0.03197 0.22486 23 1PY 0.30024 -0.05453 -0.02148 0.13325 -0.00409 24 1PZ 0.22713 0.16519 0.20443 -0.05530 -0.01599 25 7 H 1S 0.22821 0.09937 -0.02100 -0.00180 -0.02875 26 8 H 1S -0.07360 0.03855 0.08111 -0.16966 0.14690 27 9 H 1S -0.16537 0.07841 0.12102 -0.11256 0.08051 28 10 H 1S -0.11604 -0.16399 -0.09857 0.09518 -0.06687 29 11 O 1S -0.03647 0.00317 -0.02061 0.08658 -0.03928 30 1PX 0.35933 0.06021 -0.07336 -0.09698 -0.08240 31 1PY 0.24609 0.01309 -0.05779 -0.15645 0.29650 32 1PZ 0.09402 0.14359 0.09547 0.17992 -0.18363 33 12 O 1S 0.03226 -0.09369 0.02051 -0.05990 -0.02152 34 1PX -0.11548 0.36630 -0.17125 0.19792 0.16287 35 1PY 0.20204 -0.34732 -0.13121 -0.03666 0.46000 36 1PZ 0.16567 -0.31741 0.32145 0.01539 -0.31198 37 13 S 1S 0.07177 -0.14494 0.01672 -0.12878 -0.06829 38 1PX 0.03102 -0.06809 -0.02954 -0.10803 -0.04402 39 1PY 0.08944 -0.22408 -0.02900 -0.00556 -0.06963 40 1PZ 0.14864 -0.24427 0.17284 -0.07139 -0.00858 41 1D 0 -0.00913 0.03320 -0.00585 -0.00144 -0.03438 42 1D+1 -0.00836 0.08122 -0.06262 0.01843 0.12042 43 1D-1 -0.00679 0.01828 -0.00646 -0.00048 -0.01103 44 1D+2 0.03701 0.00386 -0.00042 0.04167 -0.02178 45 1D-2 -0.06674 0.06069 0.03357 0.04146 -0.15685 46 14 C 1S 0.01131 -0.02659 -0.01381 0.01787 -0.00017 47 1PX -0.02568 0.19606 0.00984 -0.08262 -0.10701 48 1PY 0.12306 0.13164 -0.12165 0.16725 0.00599 49 1PZ 0.02246 0.05144 0.25330 0.22799 0.29187 50 15 H 1S 0.05054 0.16611 -0.06192 0.07224 -0.04793 51 16 H 1S -0.08767 -0.05823 0.13916 -0.10174 0.03576 52 17 C 1S 0.03325 0.00825 -0.00306 0.01229 -0.02547 53 1PX -0.14461 -0.14492 -0.24702 -0.08283 0.01109 54 1PY -0.09295 -0.00595 0.17672 -0.05188 0.06953 55 1PZ -0.10691 -0.10712 0.10823 0.36766 0.05461 56 18 H 1S 0.00273 0.05966 0.17614 -0.09253 0.02759 57 19 H 1S -0.11167 -0.12277 -0.15991 0.06285 0.00811 26 27 28 29 30 O O O O V Eigenvalues -- -0.40028 -0.38627 -0.36634 -0.32433 -0.01177 1 1 C 1S 0.07401 -0.00706 0.02544 -0.00422 -0.02499 2 1PX 0.16905 0.54857 0.03736 0.19929 -0.04187 3 1PY 0.04315 0.07749 -0.00537 0.03825 0.00035 4 1PZ 0.22848 -0.27623 0.06864 -0.04221 -0.02477 5 2 C 1S -0.01215 -0.02835 0.01531 -0.01756 -0.03202 6 1PX -0.21298 -0.02834 -0.01297 0.06664 0.09852 7 1PY -0.09013 0.00682 0.07757 -0.08647 -0.03561 8 1PZ -0.14844 0.03004 -0.04705 -0.07834 -0.08936 9 3 C 1S -0.08335 -0.01094 0.02196 -0.03795 -0.00105 10 1PX 0.19910 0.02599 -0.13514 0.03686 0.10047 11 1PY 0.20934 0.04871 0.00801 0.06633 -0.05390 12 1PZ 0.02525 -0.02481 0.35319 0.06184 -0.35682 13 4 C 1S 0.01920 -0.05245 -0.01279 -0.00405 0.01090 14 1PX 0.00465 0.09759 0.12792 0.07458 0.13693 15 1PY -0.08490 0.00811 -0.01548 -0.02616 -0.05385 16 1PZ 0.00524 0.15504 -0.34795 -0.06979 -0.37854 17 5 C 1S -0.03649 -0.00621 -0.01495 0.10612 -0.04916 18 1PX 0.05230 -0.13400 0.00438 -0.21809 0.07285 19 1PY 0.08044 -0.04778 0.00011 -0.06931 0.01770 20 1PZ -0.00203 -0.00678 0.04889 0.32589 -0.10470 21 6 C 1S 0.00329 0.01304 -0.01709 -0.02282 -0.03011 22 1PX 0.06093 0.53381 -0.00426 0.03816 -0.06751 23 1PY 0.02091 0.11869 -0.00776 -0.04636 -0.05239 24 1PZ -0.10754 -0.18211 -0.05849 -0.10299 -0.00770 25 7 H 1S -0.10918 0.02421 -0.01772 -0.03505 -0.00937 26 8 H 1S -0.01527 -0.02389 -0.07696 0.06618 0.01392 27 9 H 1S 0.02886 -0.00413 -0.02489 -0.02934 -0.01765 28 10 H 1S 0.07408 -0.02911 0.03964 0.05223 -0.00569 29 11 O 1S -0.00761 -0.00446 0.00519 0.05329 0.06922 30 1PX 0.52036 -0.03970 -0.11294 0.05393 0.08120 31 1PY 0.18621 -0.20736 -0.22980 0.24872 0.05508 32 1PZ 0.40917 -0.19369 0.07847 0.00692 -0.06009 33 12 O 1S 0.00902 0.02655 0.02101 -0.02248 -0.02506 34 1PX 0.17994 -0.14099 -0.12830 0.08650 -0.09086 35 1PY -0.30227 -0.20955 -0.13542 0.11465 -0.08812 36 1PZ -0.16153 0.00446 -0.08877 0.45299 0.06186 37 13 S 1S 0.04296 0.14374 0.16304 -0.35748 0.06042 38 1PX 0.06355 0.08239 0.05424 -0.01167 -0.01326 39 1PY 0.01311 0.07438 0.10555 -0.15019 0.15553 40 1PZ 0.05497 -0.02463 0.05153 -0.42052 -0.21876 41 1D 0 0.02941 0.02848 0.05019 -0.10046 -0.02108 42 1D+1 0.07151 -0.05820 -0.03225 -0.07743 -0.02999 43 1D-1 0.01158 0.02407 0.01595 -0.08274 0.01504 44 1D+2 0.04905 -0.03823 -0.05180 0.12635 -0.04737 45 1D-2 0.05898 0.06760 0.06127 -0.03566 -0.01046 46 14 C 1S 0.02737 -0.00203 -0.00206 -0.00206 -0.00789 47 1PX -0.11645 0.00922 -0.11414 -0.03838 -0.11778 48 1PY -0.09364 -0.02791 0.08863 0.01049 0.08264 49 1PZ -0.00675 -0.01970 0.48184 0.11341 0.48842 50 15 H 1S -0.12093 -0.01839 0.01444 -0.01700 -0.00017 51 16 H 1S 0.06798 0.02037 -0.00604 0.00907 0.00224 52 17 C 1S -0.02222 0.01386 0.00069 0.00628 -0.00105 53 1PX 0.03143 -0.11170 0.18729 0.05875 -0.18809 54 1PY 0.06356 0.01020 -0.07183 -0.02401 0.06446 55 1PZ -0.00346 0.09705 -0.47572 -0.20450 0.47600 56 18 H 1S 0.03094 0.02913 -0.00672 0.01456 -0.00282 57 19 H 1S 0.00307 -0.05664 0.00254 -0.01804 0.00307 31 32 33 34 35 V V V V V Eigenvalues -- -0.00284 0.01385 0.03074 0.04615 0.05558 1 1 C 1S -0.02308 -0.00347 -0.03771 0.00128 -0.02760 2 1PX 0.20296 -0.44213 -0.27847 0.19949 -0.10013 3 1PY 0.04418 -0.06880 -0.03737 0.03609 -0.00091 4 1PZ -0.13464 0.18133 0.05378 -0.09265 -0.01866 5 2 C 1S -0.04958 -0.04471 0.05251 -0.02620 -0.03270 6 1PX 0.14514 0.06663 -0.14496 0.03484 0.04709 7 1PY -0.06493 -0.05502 0.03115 -0.02234 -0.04215 8 1PZ -0.12979 -0.08204 0.06955 -0.03633 -0.08475 9 3 C 1S -0.02096 0.04441 0.02831 0.00119 0.00344 10 1PX 0.04359 -0.08161 0.03219 0.00672 0.11159 11 1PY 0.00411 -0.03185 -0.09143 -0.00566 -0.09256 12 1PZ -0.07336 0.12256 -0.27083 -0.01691 -0.45453 13 4 C 1S 0.02943 -0.04739 -0.06174 -0.02365 0.02086 14 1PX -0.07239 0.06061 0.09161 0.02451 -0.21676 15 1PY 0.00292 -0.00046 -0.01661 0.01071 0.06020 16 1PZ 0.09376 0.08562 -0.02862 0.05111 0.52205 17 5 C 1S 0.05096 -0.07447 0.14229 -0.11838 -0.08299 18 1PX -0.10480 0.13417 -0.19341 0.18149 0.07522 19 1PY -0.04879 0.03982 -0.07910 0.07796 0.05607 20 1PZ 0.12725 -0.13528 0.27250 -0.23543 -0.11750 21 6 C 1S 0.04562 0.02547 0.00669 0.00330 0.03083 22 1PX -0.25570 0.40363 0.32432 -0.26230 0.05572 23 1PY -0.00500 0.08954 0.07636 -0.03984 0.05421 24 1PZ 0.16423 -0.15112 -0.12977 0.11477 0.00812 25 7 H 1S 0.00106 -0.00289 0.02405 -0.00634 0.00649 26 8 H 1S 0.06096 0.03812 -0.00890 -0.03113 -0.00886 27 9 H 1S -0.02727 -0.03027 0.02483 0.02624 0.00866 28 10 H 1S -0.00876 -0.02449 0.01270 -0.02068 -0.03236 29 11 O 1S 0.14735 0.09740 -0.08214 -0.03765 0.01748 30 1PX -0.04786 -0.10418 -0.08338 -0.01064 0.12871 31 1PY 0.23254 0.15003 -0.06078 -0.21894 -0.04347 32 1PZ -0.30107 -0.04449 0.03757 -0.01465 -0.01366 33 12 O 1S 0.05330 0.04500 0.10632 0.14524 -0.04518 34 1PX 0.25498 0.08845 0.27794 0.19972 -0.12491 35 1PY -0.21338 -0.18905 0.11455 0.08900 0.01605 36 1PZ -0.06515 0.14641 -0.04484 0.19472 -0.00083 37 13 S 1S -0.16495 -0.03674 -0.14569 0.02008 0.08279 38 1PX -0.06384 0.19234 0.23794 0.67720 -0.08111 39 1PY 0.49939 0.46099 -0.15657 -0.05367 -0.08979 40 1PZ 0.36726 -0.24826 0.42381 -0.07525 -0.14275 41 1D 0 -0.04336 -0.13762 0.01691 -0.11569 0.01193 42 1D+1 0.07416 0.05953 0.08611 0.18928 -0.03485 43 1D-1 0.06067 0.02312 -0.02778 0.06101 0.01526 44 1D+2 -0.00311 0.00099 0.18141 0.24833 -0.03760 45 1D-2 0.02189 0.01820 0.06697 0.08915 -0.02231 46 14 C 1S -0.00316 -0.01593 0.00037 -0.00367 0.00171 47 1PX -0.02365 0.05422 -0.06417 0.00182 -0.09466 48 1PY 0.01783 -0.02633 0.04101 0.00054 0.05972 49 1PZ 0.09255 -0.12494 0.24566 0.01641 0.34457 50 15 H 1S -0.00203 0.01675 0.00836 -0.00014 0.00494 51 16 H 1S -0.00022 -0.00641 -0.00341 -0.00015 -0.00383 52 17 C 1S -0.00173 0.00200 0.02820 -0.01005 -0.00689 53 1PX 0.04875 0.02137 -0.04371 0.02003 0.15652 54 1PY -0.01313 -0.01067 -0.02561 0.00508 -0.04505 55 1PZ -0.11968 -0.05984 0.04994 -0.02755 -0.38404 56 18 H 1S 0.00124 0.00689 0.00599 0.00123 0.00071 57 19 H 1S 0.00553 -0.01547 -0.01924 -0.00459 0.00536 36 37 38 39 40 V V V V V Eigenvalues -- 0.11179 0.11456 0.12666 0.13099 0.13533 1 1 C 1S 0.05604 -0.00717 -0.12603 0.11516 0.16819 2 1PX -0.00790 0.09871 -0.20485 0.01361 0.10479 3 1PY -0.01179 0.07920 0.02067 -0.00500 -0.07827 4 1PZ 0.18083 -0.05734 -0.21572 0.22780 0.35316 5 2 C 1S 0.03281 0.24720 0.31366 -0.27068 -0.01495 6 1PX 0.44486 -0.30958 0.25580 0.20552 0.28038 7 1PY 0.16170 0.31366 0.25648 -0.11308 0.15210 8 1PZ 0.09616 0.35232 -0.29201 0.05267 0.42578 9 3 C 1S -0.12561 0.00819 -0.12067 0.23741 -0.27800 10 1PX 0.27381 0.06284 0.17551 -0.15385 0.25554 11 1PY 0.18572 0.24271 0.44528 0.28010 -0.07252 12 1PZ 0.04213 -0.17260 0.03434 -0.05947 0.00083 13 4 C 1S -0.15542 -0.09936 -0.03322 -0.04507 0.31846 14 1PX 0.37641 -0.05506 -0.16365 -0.30726 -0.19342 15 1PY 0.01058 0.19578 0.20207 0.31955 -0.19178 16 1PZ 0.12692 -0.00346 -0.06269 -0.21599 -0.01083 17 5 C 1S 0.08273 -0.07434 0.09913 -0.20720 -0.10538 18 1PX 0.36773 0.05379 -0.13498 -0.23673 -0.27873 19 1PY 0.13829 0.14524 -0.17511 0.24662 -0.10492 20 1PZ 0.29182 0.05349 -0.19652 0.06936 -0.18181 21 6 C 1S 0.10539 0.05229 -0.13107 0.13579 -0.07302 22 1PX 0.03867 -0.05862 0.00542 0.10684 0.05888 23 1PY 0.14701 0.15157 -0.13160 0.18811 -0.15219 24 1PZ 0.17159 0.11855 -0.22124 0.13181 -0.08059 25 7 H 1S 0.08917 0.11223 -0.02566 0.04045 0.00205 26 8 H 1S -0.02957 0.11977 0.02199 0.05611 -0.05921 27 9 H 1S 0.02555 -0.09558 -0.03187 -0.15723 0.05393 28 10 H 1S 0.08820 -0.00054 -0.08890 0.01265 0.07294 29 11 O 1S 0.03332 -0.10319 0.03678 0.03183 -0.02141 30 1PX 0.04940 -0.33040 0.02949 0.12373 -0.10901 31 1PY -0.07518 0.13356 -0.07012 -0.06432 -0.00334 32 1PZ -0.10912 0.27511 -0.02529 -0.14007 -0.01263 33 12 O 1S -0.00892 0.00550 0.00793 0.00486 0.01637 34 1PX -0.01070 0.01810 0.01116 -0.00509 0.02537 35 1PY 0.03641 -0.07232 0.02315 0.03823 -0.01467 36 1PZ -0.03674 0.04769 -0.00058 0.00092 0.03052 37 13 S 1S 0.01923 -0.05453 0.00861 0.01965 -0.01860 38 1PX -0.03403 0.00388 0.03007 0.04281 0.05620 39 1PY -0.07331 0.18509 -0.02912 -0.09159 0.04892 40 1PZ 0.03188 -0.11772 0.03746 0.02798 0.00170 41 1D 0 0.00315 -0.12954 0.06938 0.03742 -0.01698 42 1D+1 -0.06168 0.06539 -0.00965 0.00886 0.06010 43 1D-1 0.02585 -0.09471 0.03492 0.02529 0.00849 44 1D+2 0.01984 -0.11913 0.04593 0.03995 -0.02721 45 1D-2 0.04957 -0.05528 0.04447 0.04971 -0.01753 46 14 C 1S -0.05810 0.02834 0.03643 -0.02626 0.02784 47 1PX 0.11387 -0.04981 -0.00725 -0.01170 0.00129 48 1PY 0.00787 0.05929 0.07763 0.03495 -0.00665 49 1PZ 0.02919 0.05154 -0.04534 -0.02314 0.03867 50 15 H 1S -0.09119 -0.06682 -0.13931 -0.00240 -0.03403 51 16 H 1S 0.03919 0.07531 0.11131 0.09561 -0.06060 52 17 C 1S -0.04359 -0.01579 -0.01444 -0.00969 -0.04344 53 1PX 0.07846 0.01990 0.00604 -0.05708 0.00893 54 1PY 0.05179 0.04543 0.05122 0.07879 0.00276 55 1PZ 0.03590 -0.02146 -0.01754 -0.00813 -0.01588 56 18 H 1S 0.05255 -0.05468 -0.06433 -0.15137 0.04716 57 19 H 1S -0.11005 0.01561 0.03843 0.12653 0.05398 41 42 43 44 45 V V V V V Eigenvalues -- 0.14640 0.18445 0.18839 0.19456 0.19811 1 1 C 1S -0.08931 0.24003 -0.24044 0.00264 -0.09582 2 1PX -0.14725 -0.06171 0.02542 0.00818 0.00480 3 1PY 0.15917 0.33916 -0.12284 -0.03478 -0.00637 4 1PZ -0.22330 0.00757 0.04433 0.01642 -0.01833 5 2 C 1S 0.19975 -0.31494 -0.03481 -0.09613 -0.05739 6 1PX 0.01624 -0.02889 0.00965 -0.03295 -0.12301 7 1PY 0.05619 0.32082 0.11941 0.06619 0.12449 8 1PZ -0.22972 -0.07177 -0.09268 -0.01576 -0.09635 9 3 C 1S -0.25900 -0.06781 -0.19948 -0.13988 0.33979 10 1PX 0.10207 -0.02243 -0.17531 -0.22409 0.36327 11 1PY -0.16198 -0.05191 0.09128 -0.02412 -0.11506 12 1PZ 0.12713 0.00981 -0.04120 -0.06423 0.12385 13 4 C 1S 0.34175 -0.07087 -0.11756 0.36090 0.13243 14 1PX -0.04442 -0.02412 -0.11285 0.28094 -0.01199 15 1PY -0.21446 -0.12908 -0.10971 0.37161 0.12835 16 1PZ -0.07046 0.01392 -0.05321 0.06025 -0.02515 17 5 C 1S -0.26846 0.05022 -0.34735 -0.00847 -0.18231 18 1PX -0.18451 0.01920 0.08368 -0.01157 -0.00954 19 1PY 0.31809 -0.02649 -0.21316 -0.10029 -0.16898 20 1PZ 0.13498 -0.05774 0.17755 -0.00892 0.06932 21 6 C 1S 0.16396 -0.33559 0.14748 -0.03363 0.03722 22 1PX 0.03139 -0.08737 0.10555 0.02519 0.02746 23 1PY 0.38386 0.25043 -0.09267 -0.05013 -0.01020 24 1PZ 0.13886 -0.10027 0.18973 0.00615 0.03104 25 7 H 1S 0.11521 0.07697 0.13109 -0.02520 0.06159 26 8 H 1S -0.05553 0.54846 0.14129 0.13319 0.19332 27 9 H 1S -0.10709 -0.03726 0.53080 0.08790 0.28855 28 10 H 1S -0.12882 0.09612 0.10023 0.05236 0.00334 29 11 O 1S 0.00892 0.00733 0.00601 0.00193 -0.00511 30 1PX 0.03092 0.02549 0.00754 -0.00001 0.00413 31 1PY -0.03307 -0.01876 -0.02369 0.01256 0.00268 32 1PZ 0.01461 -0.02667 0.01305 -0.00450 0.02896 33 12 O 1S -0.00167 -0.00048 -0.00528 0.00363 -0.00044 34 1PX -0.01614 -0.00245 -0.01469 0.00708 -0.00757 35 1PY 0.01787 0.03270 0.00142 0.01586 0.00099 36 1PZ 0.01054 -0.00338 0.00474 0.00947 0.02106 37 13 S 1S 0.01122 0.00326 0.00112 -0.00777 -0.00495 38 1PX 0.02141 -0.00046 -0.00350 0.00340 0.00357 39 1PY -0.04690 -0.01683 0.00233 0.00188 0.00210 40 1PZ -0.02333 0.00213 -0.02682 0.00409 -0.01611 41 1D 0 0.00140 0.08232 -0.01860 0.07855 0.05351 42 1D+1 0.02664 -0.06187 -0.01084 -0.01326 0.04312 43 1D-1 -0.03161 0.08675 0.12060 0.06311 0.09585 44 1D+2 -0.00162 0.04478 0.00961 0.00189 -0.01153 45 1D-2 0.04259 0.10761 -0.01466 0.05299 -0.02230 46 14 C 1S 0.06634 0.01005 0.11662 0.09243 -0.18675 47 1PX -0.03916 -0.05362 -0.24299 -0.25978 0.45399 48 1PY -0.03330 -0.00771 0.09599 -0.02473 -0.18234 49 1PZ -0.03605 -0.01645 -0.08825 -0.06016 0.14792 50 15 H 1S 0.00646 0.04245 0.02098 0.15495 -0.07358 51 16 H 1S -0.09251 -0.02022 0.07881 -0.02881 -0.17103 52 17 C 1S -0.08635 0.05867 0.05308 -0.22510 -0.06841 53 1PX 0.02938 -0.04209 -0.13368 0.31954 -0.03690 54 1PY 0.05026 -0.13186 -0.15340 0.45346 0.20796 55 1PZ 0.04189 -0.00185 -0.02582 0.07272 -0.04021 56 18 H 1S 0.06509 0.06702 0.02338 -0.10130 -0.17055 57 19 H 1S 0.03637 -0.01559 0.09189 -0.14742 0.12282 46 47 48 49 50 V V V V V Eigenvalues -- 0.20263 0.20499 0.20581 0.20900 0.21126 1 1 C 1S -0.17056 0.09492 0.01168 0.18382 -0.11748 2 1PX 0.06670 -0.06459 -0.02137 -0.01339 -0.02596 3 1PY -0.26146 0.23466 0.07339 0.15127 0.02140 4 1PZ 0.03508 -0.05890 -0.01876 -0.00928 -0.07006 5 2 C 1S -0.04188 0.09876 0.12076 0.07063 0.05157 6 1PX -0.08202 0.02140 0.05910 -0.00837 -0.05504 7 1PY 0.13410 -0.20167 -0.04784 -0.17463 -0.04891 8 1PZ -0.03199 0.03893 0.04458 0.13758 -0.05893 9 3 C 1S 0.00335 0.02582 -0.07182 0.02174 0.00361 10 1PX 0.02592 -0.03683 0.01924 -0.02661 -0.00110 11 1PY -0.03205 -0.00480 0.13193 -0.04723 -0.07796 12 1PZ 0.00596 -0.00533 -0.02264 -0.01447 0.02085 13 4 C 1S -0.02315 -0.00632 -0.10361 0.02889 0.06262 14 1PX -0.02162 -0.00470 0.06922 0.00746 -0.00876 15 1PY -0.05917 0.03022 -0.06224 0.01856 -0.03164 16 1PZ 0.00526 -0.00816 0.04580 0.00079 0.01676 17 5 C 1S 0.09290 -0.00363 0.08048 -0.13604 0.00249 18 1PX -0.02974 -0.01526 0.06353 0.07115 -0.04300 19 1PY 0.17223 -0.09408 0.00838 -0.16421 0.07994 20 1PZ -0.03433 0.08178 -0.00815 0.01944 -0.13134 21 6 C 1S 0.21513 -0.27340 -0.10232 -0.01733 -0.27310 22 1PX 0.05956 0.03266 0.00517 -0.13333 0.18624 23 1PY -0.21775 0.13898 0.00780 0.21045 -0.14718 24 1PZ 0.05401 0.08015 0.03267 -0.19344 0.38428 25 7 H 1S -0.04995 0.07439 0.03907 -0.02661 0.06531 26 8 H 1S 0.16282 -0.23454 -0.13476 -0.20136 -0.04213 27 9 H 1S -0.21372 0.08681 -0.04873 0.24028 -0.10914 28 10 H 1S -0.04625 0.24979 0.10356 -0.23414 0.58932 29 11 O 1S 0.00431 0.00028 0.00444 0.00763 0.00721 30 1PX -0.01882 0.00975 -0.02222 -0.04352 -0.00685 31 1PY 0.10514 0.00822 0.04208 0.13147 0.04544 32 1PZ 0.01954 0.01713 0.00946 0.01300 0.00523 33 12 O 1S 0.01313 0.00449 0.00530 0.01024 0.00277 34 1PX 0.00843 -0.02721 0.01126 0.04280 0.02301 35 1PY 0.13789 0.00593 0.04336 0.11256 0.03274 36 1PZ 0.09107 0.14097 0.01873 -0.03578 -0.05688 37 13 S 1S -0.03842 -0.02571 -0.01523 -0.02906 0.00298 38 1PX 0.00575 0.00604 -0.00154 -0.00374 0.00598 39 1PY -0.01848 -0.01791 0.00492 0.02816 0.02259 40 1PZ -0.04613 -0.04313 -0.01069 -0.01561 0.00810 41 1D 0 0.30745 0.25851 0.05390 -0.05479 -0.08838 42 1D+1 0.14230 0.47676 0.00317 -0.31366 -0.26766 43 1D-1 0.30384 0.38811 0.09171 0.07756 -0.16477 44 1D+2 -0.27303 -0.28901 -0.09284 -0.06986 0.09377 45 1D-2 0.53157 -0.14462 0.17748 0.56761 0.24998 46 14 C 1S 0.00737 0.00980 -0.03404 -0.02389 0.05906 47 1PX 0.03607 0.03620 -0.22161 0.03965 0.10773 48 1PY -0.00324 0.13164 -0.40101 0.19117 0.14185 49 1PZ 0.01275 -0.01459 0.01291 -0.01796 0.00171 50 15 H 1S -0.02570 -0.11382 0.41641 -0.13225 -0.20120 51 16 H 1S -0.02389 0.11360 -0.28274 0.18536 0.05910 52 17 C 1S 0.01957 0.02373 -0.01223 -0.00738 0.03674 53 1PX 0.05347 0.04806 -0.34316 -0.03829 -0.03017 54 1PY -0.10934 0.00230 0.12968 0.07068 0.08401 55 1PZ 0.03171 0.01798 -0.15707 -0.02334 -0.02868 56 18 H 1S 0.11455 -0.00103 -0.25650 -0.08070 -0.10939 57 19 H 1S -0.07839 -0.06123 0.35350 0.05599 0.02470 51 52 53 54 55 V V V V V Eigenvalues -- 0.21382 0.21589 0.21767 0.22627 0.22681 1 1 C 1S 0.07939 0.01721 -0.38070 0.01198 -0.03161 2 1PX 0.00331 0.01319 0.08565 -0.01493 0.00422 3 1PY -0.17627 -0.01408 0.32514 -0.03435 -0.02156 4 1PZ -0.05635 0.03414 0.30266 -0.04011 -0.00144 5 2 C 1S -0.08016 -0.04154 -0.03115 0.02733 0.02211 6 1PX -0.02366 0.02629 -0.02281 0.01816 -0.03139 7 1PY 0.11213 0.00279 -0.06169 0.04207 0.01727 8 1PZ -0.02660 0.01515 -0.02528 -0.02298 -0.00048 9 3 C 1S -0.10795 -0.10930 -0.00240 0.01716 0.00272 10 1PX 0.00402 -0.15446 -0.01049 0.16357 0.02655 11 1PY -0.17765 0.01865 -0.07764 -0.01504 -0.01998 12 1PZ 0.02905 -0.04332 0.01886 0.05298 0.00886 13 4 C 1S 0.06221 -0.06245 0.02538 -0.01762 0.02432 14 1PX 0.16383 0.00048 0.05531 -0.13605 -0.00051 15 1PY -0.14471 -0.13335 -0.03143 -0.14199 -0.01567 16 1PZ 0.07991 0.01183 0.03578 -0.03613 -0.00895 17 5 C 1S 0.09617 0.02879 0.11823 -0.06390 0.07352 18 1PX 0.03034 0.02366 -0.00393 -0.03571 -0.08433 19 1PY 0.07901 0.03061 0.02647 -0.00419 0.08452 20 1PZ 0.02980 0.02268 -0.07788 0.00826 -0.00491 21 6 C 1S 0.08067 0.06511 0.05980 -0.00077 0.01613 22 1PX -0.00584 -0.03664 -0.04723 0.01784 0.02070 23 1PY -0.01569 0.01661 -0.15435 0.01421 -0.03287 24 1PZ -0.01435 -0.06944 -0.15018 0.04152 0.00493 25 7 H 1S -0.22085 -0.00565 0.67018 -0.05093 0.00653 26 8 H 1S 0.13268 0.03221 -0.02688 0.00275 -0.00124 27 9 H 1S -0.09929 -0.01275 -0.10842 0.05049 -0.11719 28 10 H 1S -0.06335 -0.11329 -0.14065 0.03169 0.00652 29 11 O 1S -0.00617 0.00101 0.00537 -0.00230 -0.01536 30 1PX 0.00886 0.00709 0.00613 0.01477 -0.00166 31 1PY -0.03530 -0.01307 0.01137 -0.01780 -0.02821 32 1PZ -0.00584 -0.00857 -0.00658 -0.00315 0.08553 33 12 O 1S -0.00259 -0.00161 0.00067 -0.00232 0.00477 34 1PX -0.01413 -0.00550 0.00171 -0.00883 0.03464 35 1PY -0.02521 -0.00467 -0.00854 0.00902 0.02211 36 1PZ 0.02388 0.00535 0.00197 0.00037 -0.07230 37 13 S 1S 0.00496 0.00184 0.00041 0.00513 -0.00454 38 1PX -0.00341 -0.00419 -0.00250 -0.00004 0.01028 39 1PY -0.01475 -0.00722 0.00919 -0.01203 -0.04187 40 1PZ 0.00185 0.00000 0.00547 0.00180 0.02656 41 1D 0 0.06617 0.00313 0.09658 -0.09758 -0.44732 42 1D+1 0.13964 0.03661 -0.01028 0.06583 -0.34352 43 1D-1 0.00338 0.04262 -0.02323 -0.09950 0.75743 44 1D+2 -0.01308 -0.01071 0.05523 -0.07922 0.01266 45 1D-2 -0.14887 -0.04470 -0.02924 0.07085 -0.20702 46 14 C 1S -0.13682 0.45935 -0.08514 -0.35164 -0.04626 47 1PX -0.03623 0.11271 -0.02073 -0.12403 -0.00547 48 1PY 0.33788 -0.01731 0.10357 -0.02686 0.00668 49 1PZ -0.06836 0.03348 -0.02624 -0.02953 -0.00226 50 15 H 1S -0.10074 -0.36223 0.01202 0.35202 0.03170 51 16 H 1S 0.39818 -0.36115 0.15296 0.23645 0.03675 52 17 C 1S -0.03549 0.38005 0.03078 0.45656 0.02124 53 1PX -0.30745 -0.03782 -0.03557 0.14657 0.01238 54 1PY 0.23011 0.19462 0.08446 0.10342 0.01762 55 1PZ -0.15190 -0.04247 -0.02836 0.04256 0.00642 56 18 H 1S -0.29316 -0.44174 -0.10149 -0.32595 -0.01854 57 19 H 1S 0.34340 -0.18681 0.01631 -0.45186 -0.02788 56 57 V V Eigenvalues -- 0.23121 0.26577 1 1 C 1S 0.04562 0.00351 2 1PX 0.00390 0.00344 3 1PY -0.04026 0.00244 4 1PZ -0.03636 0.00119 5 2 C 1S 0.09116 0.02852 6 1PX -0.04072 -0.02289 7 1PY -0.02129 -0.00587 8 1PZ 0.09746 0.03765 9 3 C 1S 0.00337 0.00327 10 1PX 0.03634 -0.00149 11 1PY 0.00817 -0.00028 12 1PZ -0.00487 -0.00220 13 4 C 1S -0.01590 0.00278 14 1PX -0.04884 0.01084 15 1PY -0.03937 0.00546 16 1PZ -0.00444 -0.00211 17 5 C 1S -0.08657 0.03897 18 1PX 0.04891 -0.02996 19 1PY 0.07817 -0.01710 20 1PZ -0.03735 0.03101 21 6 C 1S 0.02554 -0.00624 22 1PX 0.00313 0.00272 23 1PY 0.03912 -0.00458 24 1PZ 0.03866 -0.00705 25 7 H 1S -0.07168 0.00051 26 8 H 1S -0.07238 -0.01470 27 9 H 1S 0.00354 -0.00764 28 10 H 1S 0.00231 0.00073 29 11 O 1S 0.01364 0.01775 30 1PX -0.14013 -0.06749 31 1PY 0.12191 0.08060 32 1PZ 0.02633 -0.00579 33 12 O 1S 0.00590 -0.13303 34 1PX 0.01915 -0.32360 35 1PY -0.04815 -0.02164 36 1PZ 0.01476 -0.11334 37 13 S 1S -0.02002 0.06842 38 1PX 0.01025 -0.24330 39 1PY 0.10695 0.02094 40 1PZ -0.06431 -0.05241 41 1D 0 0.66736 -0.23958 42 1D+1 -0.31295 0.47020 43 1D-1 0.19615 0.14665 44 1D+2 0.49911 0.63222 45 1D-2 -0.17603 0.28104 46 14 C 1S -0.05050 0.00020 47 1PX -0.01812 0.00056 48 1PY -0.01132 -0.00036 49 1PZ 0.00084 0.00055 50 15 H 1S 0.05347 -0.00045 51 16 H 1S 0.02916 -0.00003 52 17 C 1S 0.08374 -0.00602 53 1PX 0.02059 -0.00094 54 1PY -0.00741 0.00413 55 1PZ 0.00575 0.00042 56 18 H 1S -0.04241 0.00129 57 19 H 1S -0.07497 0.00364 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12567 2 1PX 0.00469 1.05465 3 1PY -0.06762 0.00945 1.05702 4 1PZ -0.02253 -0.01575 0.03820 1.03202 5 2 C 1S 0.23692 0.16039 -0.02701 0.42247 1.09979 6 1PX -0.18614 0.05189 0.03808 -0.32026 0.07295 7 1PY 0.03283 0.01512 0.07667 0.04254 -0.08128 8 1PZ -0.42252 -0.32582 0.06325 -0.54916 -0.02845 9 3 C 1S -0.01027 -0.00802 -0.00095 -0.02251 0.23891 10 1PX 0.01051 0.00905 -0.00131 0.03102 -0.31637 11 1PY 0.01077 0.00385 0.00464 0.02850 -0.29459 12 1PZ -0.00392 -0.03845 -0.01711 -0.00013 -0.03123 13 4 C 1S -0.01418 -0.04685 -0.01510 0.01160 -0.01071 14 1PX 0.00679 0.06681 0.01979 -0.03074 -0.00736 15 1PY 0.00737 0.00141 0.00002 0.00719 0.01281 16 1PZ 0.00664 0.03541 0.00588 -0.00362 -0.00163 17 5 C 1S -0.00168 0.01350 -0.01250 -0.00525 -0.03836 18 1PX -0.00340 -0.04527 -0.00016 0.01624 0.01140 19 1PY 0.01250 -0.02809 0.02758 -0.00864 0.02398 20 1PZ 0.00144 0.03636 0.02980 0.00219 -0.01636 21 6 C 1S 0.31990 -0.13697 0.46605 -0.14808 0.00278 22 1PX 0.14463 0.75507 0.29642 -0.34683 -0.01996 23 1PY -0.46524 0.31280 -0.47359 0.16603 0.00090 24 1PZ 0.14008 -0.34902 0.12585 0.19211 0.00157 25 7 H 1S 0.58225 -0.07635 -0.65407 -0.42828 -0.02254 26 8 H 1S -0.01741 -0.01001 0.00147 -0.02433 0.55340 27 9 H 1S 0.03712 -0.01972 0.04223 -0.00990 0.01365 28 10 H 1S -0.01675 0.00322 -0.02113 0.00601 0.04402 29 11 O 1S 0.01266 0.04688 -0.00334 0.00375 0.07330 30 1PX 0.02746 0.02911 -0.01254 0.01904 0.25757 31 1PY 0.00620 0.01432 -0.00162 0.00768 -0.07437 32 1PZ 0.05746 0.04311 -0.00319 0.07244 -0.26830 33 12 O 1S 0.00253 0.00657 0.00043 0.00405 0.00097 34 1PX 0.01216 0.00816 -0.00088 0.02326 -0.00615 35 1PY -0.00655 -0.02980 -0.00006 -0.00083 -0.01000 36 1PZ -0.00283 0.04730 0.00378 -0.02079 0.00181 37 13 S 1S -0.00637 -0.01100 -0.00019 -0.00806 0.04194 38 1PX -0.00099 0.04761 0.00439 -0.01052 0.02356 39 1PY 0.01604 0.06075 -0.00178 0.00298 -0.02528 40 1PZ 0.01663 -0.11676 -0.01623 0.07278 0.02066 41 1D 0 0.00390 -0.01272 -0.00331 0.00994 -0.00118 42 1D+1 0.00826 -0.02024 -0.00139 0.01921 0.00126 43 1D-1 -0.00085 -0.01744 -0.00116 0.00206 0.01525 44 1D+2 0.00552 0.02280 -0.00295 0.00658 0.00041 45 1D-2 0.00477 0.01839 0.00122 0.00154 -0.00454 46 14 C 1S 0.01440 0.00189 -0.00132 0.02534 -0.01894 47 1PX -0.02772 -0.01059 0.00380 -0.04499 0.02337 48 1PY 0.00821 0.01066 0.00043 0.01116 0.02536 49 1PZ 0.03540 0.04753 -0.00021 0.04366 0.01478 50 15 H 1S -0.00623 -0.00204 -0.00009 -0.01273 0.05511 51 16 H 1S 0.00345 0.00285 0.00110 0.00529 -0.02043 52 17 C 1S 0.00212 0.00947 0.00141 -0.00267 0.01734 53 1PX -0.00359 -0.01772 -0.00367 0.00714 -0.00971 54 1PY -0.00390 -0.00847 -0.00298 0.00226 -0.02271 55 1PZ 0.00258 0.00864 0.00239 -0.00634 -0.00452 56 18 H 1S -0.00068 0.00491 0.00069 -0.00236 -0.00706 57 19 H 1S -0.00136 -0.01437 -0.00302 0.00459 0.00444 6 7 8 9 10 6 1PX 0.84774 7 1PY 0.00534 1.01803 8 1PZ 0.08971 -0.06507 0.87280 9 3 C 1S 0.33696 0.32424 0.04978 1.11193 10 1PX -0.31496 -0.37884 -0.07598 -0.03103 0.97882 11 1PY -0.39335 -0.27533 -0.04535 -0.00959 0.00665 12 1PZ -0.06516 -0.03127 0.12648 -0.00466 -0.00491 13 4 C 1S -0.02097 -0.01962 0.00449 0.27775 -0.13608 14 1PX -0.00219 -0.02468 0.00126 0.14863 0.04301 15 1PY 0.03403 0.02146 -0.00286 -0.43125 0.18390 16 1PZ -0.00857 -0.00842 0.00082 0.11305 -0.08603 17 5 C 1S 0.02295 -0.01806 -0.00214 -0.01538 0.00610 18 1PX -0.06310 0.00177 0.02748 -0.02556 0.00925 19 1PY -0.01856 -0.00530 -0.01478 0.01056 0.00846 20 1PZ 0.03310 -0.01877 -0.07056 -0.01686 0.00852 21 6 C 1S -0.00703 -0.00202 0.00757 -0.01611 0.01014 22 1PX 0.01726 -0.01296 -0.00589 -0.04308 0.05006 23 1PY -0.00750 0.00495 -0.02736 -0.00911 0.00507 24 1PZ -0.01502 0.02485 0.02544 0.00750 -0.01677 25 7 H 1S 0.01351 -0.00778 0.01401 0.02799 -0.03335 26 8 H 1S 0.20265 -0.74211 0.23275 -0.01916 0.02810 27 9 H 1S -0.00261 0.00373 -0.00196 0.03913 -0.01769 28 10 H 1S -0.02581 0.00415 -0.07638 0.00324 -0.00169 29 11 O 1S -0.20474 0.08868 0.18067 0.00532 -0.00008 30 1PX -0.29295 0.20009 0.40286 -0.06072 0.04772 31 1PY 0.15024 0.07053 -0.11241 -0.04809 0.03772 32 1PZ 0.47732 -0.19230 -0.26521 -0.00504 -0.00095 33 12 O 1S 0.00137 0.00105 -0.00268 -0.00326 0.00319 34 1PX 0.00609 0.00781 -0.00548 -0.00512 0.00621 35 1PY 0.05360 -0.03458 -0.04190 0.00189 -0.00615 36 1PZ 0.00315 0.00280 -0.00182 -0.00779 0.01164 37 13 S 1S -0.06778 0.01533 0.06433 0.00178 -0.00600 38 1PX -0.01467 0.00137 0.01182 -0.01725 0.01536 39 1PY -0.05646 0.05012 0.01888 0.00102 0.01170 40 1PZ -0.03356 0.00939 0.02640 0.01301 -0.02064 41 1D 0 -0.00546 0.00404 0.00791 0.00576 -0.00620 42 1D+1 0.00412 -0.00346 -0.00264 -0.00175 0.00181 43 1D-1 -0.04434 0.02360 0.03100 0.00291 -0.00253 44 1D+2 -0.00396 0.00405 0.00603 -0.01354 0.01418 45 1D-2 -0.01360 0.00845 0.00582 0.00586 -0.00404 46 14 C 1S -0.01093 0.00046 -0.00846 0.33624 0.45984 47 1PX 0.02331 0.02681 0.00482 -0.48886 -0.43535 48 1PY 0.00206 0.00750 0.00318 0.13388 0.13735 49 1PZ -0.02160 0.01917 0.00706 -0.14901 -0.39485 50 15 H 1S 0.06086 0.05156 0.01281 -0.00488 -0.00607 51 16 H 1S -0.01916 -0.01934 -0.00373 -0.00945 -0.01555 52 17 C 1S 0.02681 0.02393 0.00142 -0.01140 0.00102 53 1PX -0.01348 -0.01321 -0.00187 -0.00564 0.00200 54 1PY -0.03582 -0.02729 -0.00172 0.02809 -0.01833 55 1PZ -0.01604 -0.00806 0.00150 -0.00607 0.00406 56 18 H 1S -0.01064 -0.01044 0.00018 0.05341 -0.01877 57 19 H 1S 0.00354 0.00587 0.00056 -0.01596 0.00504 11 12 13 14 15 11 1PY 0.97447 12 1PZ 0.00729 0.98227 13 4 C 1S 0.43727 -0.11296 1.08863 14 1PX 0.23046 -0.10217 0.00445 0.92471 15 1PY -0.54461 0.17637 -0.01120 0.00392 0.94864 16 1PZ 0.19410 0.17762 0.00702 -0.01580 0.00065 17 5 C 1S -0.01784 0.00279 0.24106 -0.40826 0.01189 18 1PX -0.04302 0.00993 0.44728 -0.57688 0.02072 19 1PY 0.01571 0.00348 -0.00806 0.00231 0.08380 20 1PZ -0.01885 -0.00191 0.16442 -0.28113 0.01476 21 6 C 1S -0.00154 0.00816 -0.00168 -0.00038 -0.00064 22 1PX 0.04698 0.00541 0.00536 -0.00661 -0.01922 23 1PY -0.00173 0.01104 0.00119 0.00214 -0.00171 24 1PZ -0.02291 0.00589 -0.00996 0.01958 -0.00263 25 7 H 1S -0.02786 0.00350 0.00622 -0.00452 -0.00406 26 8 H 1S 0.01825 0.00938 0.03831 0.01637 -0.04897 27 9 H 1S 0.05000 -0.00895 -0.00098 0.00404 0.00956 28 10 H 1S 0.00035 -0.00541 0.02685 -0.04008 0.00042 29 11 O 1S -0.01560 -0.01923 -0.00708 0.00453 0.00564 30 1PX 0.05990 0.02886 -0.01557 0.02187 0.00114 31 1PY 0.04723 0.02126 -0.01051 0.00803 0.00080 32 1PZ 0.01058 0.01011 0.01696 -0.01027 -0.01207 33 12 O 1S 0.00621 0.00349 0.01127 -0.01786 -0.00168 34 1PX 0.01230 0.00586 0.03128 -0.04315 -0.00160 35 1PY -0.00251 0.00521 0.01222 -0.01126 -0.00607 36 1PZ 0.00821 -0.00383 0.00105 -0.00561 -0.00167 37 13 S 1S -0.00423 0.00172 -0.01125 0.01546 0.00023 38 1PX 0.02425 0.01140 0.02909 -0.04933 -0.00946 39 1PY -0.00268 -0.02056 -0.00542 -0.00172 0.01102 40 1PZ 0.00125 0.01848 0.00755 -0.01661 0.00038 41 1D 0 -0.00614 -0.00339 -0.01338 0.02201 0.00070 42 1D+1 0.01015 0.00599 0.00640 -0.00151 -0.00096 43 1D-1 -0.00399 -0.00095 0.00212 -0.00247 0.00134 44 1D+2 0.01393 0.00385 0.01811 -0.03275 -0.00437 45 1D-2 -0.00795 -0.00417 0.00275 -0.01141 0.00342 46 14 C 1S -0.11870 0.14299 -0.01084 -0.00616 0.01073 47 1PX 0.13257 -0.39179 0.01303 0.00095 -0.02141 48 1PY 0.11546 0.18220 -0.02708 -0.00003 0.02825 49 1PZ 0.17501 0.82382 0.00120 -0.00239 -0.00305 50 15 H 1S 0.01759 -0.00498 -0.01698 -0.01038 0.02265 51 16 H 1S -0.01361 -0.00062 0.05452 0.02796 -0.07025 52 17 C 1S -0.01759 0.00210 0.33574 0.27163 0.41092 53 1PX 0.00477 -0.00259 -0.28963 0.03127 -0.36630 54 1PY 0.03323 -0.01216 -0.43916 -0.36722 -0.35509 55 1PZ -0.00487 0.00507 -0.05931 -0.31678 0.02016 56 18 H 1S 0.07399 -0.01697 -0.00727 -0.02045 0.00255 57 19 H 1S -0.02443 0.00512 -0.00913 0.01486 -0.01724 16 17 18 19 20 16 1PZ 0.94772 17 5 C 1S -0.14905 1.13462 18 1PX -0.30458 -0.05401 1.06551 19 1PY -0.00058 0.03807 -0.01283 1.11643 20 1PZ 0.06155 0.03809 -0.04254 -0.04859 1.10621 21 6 C 1S -0.00598 0.23477 -0.05371 -0.33805 -0.32025 22 1PX -0.03048 0.04939 0.16654 -0.05223 -0.14644 23 1PY -0.01184 0.31925 -0.05312 -0.33029 -0.41517 24 1PZ -0.00704 0.30887 -0.10945 -0.37468 -0.24273 25 7 H 1S -0.00564 0.04310 -0.00591 -0.05778 -0.05777 26 8 H 1S 0.01214 0.01293 0.00072 -0.00330 -0.00068 27 9 H 1S -0.00802 0.53737 -0.23575 0.73399 -0.26152 28 10 H 1S -0.00366 -0.01821 0.00096 0.01856 0.02754 29 11 O 1S -0.00145 0.01392 -0.02789 0.00600 0.02827 30 1PX -0.00499 0.00076 -0.01021 -0.01685 0.01453 31 1PY 0.01023 -0.01915 0.02154 0.03465 -0.04049 32 1PZ 0.01047 0.02875 -0.03428 -0.01959 0.04731 33 12 O 1S 0.00540 0.00734 0.00920 -0.00087 0.01830 34 1PX -0.00960 -0.05717 0.09325 0.04473 -0.08475 35 1PY -0.00569 -0.02832 0.03024 -0.01614 -0.03688 36 1PZ 0.02090 0.11882 -0.12138 -0.05734 0.18049 37 13 S 1S -0.00680 0.06585 -0.10455 -0.05656 0.13606 38 1PX 0.03270 0.17220 -0.12335 -0.09742 0.29343 39 1PY 0.00711 0.07934 -0.09634 0.04477 0.13652 40 1PZ -0.01094 -0.32015 0.40522 0.18683 -0.47671 41 1D 0 -0.00058 0.00382 -0.02637 -0.02024 -0.02235 42 1D+1 -0.00589 -0.08638 0.10123 0.06185 -0.14077 43 1D-1 -0.00727 -0.04091 0.05547 -0.00679 -0.06521 44 1D+2 0.00775 0.03391 -0.00605 -0.03685 0.07171 45 1D-2 0.00501 0.03415 -0.03127 -0.00090 0.06797 46 14 C 1S -0.00266 0.01767 0.03321 -0.00210 0.01207 47 1PX 0.00225 -0.02419 -0.04407 0.00057 -0.01507 48 1PY -0.00275 0.01122 0.01617 0.00018 0.00675 49 1PZ 0.01347 0.00007 -0.00494 -0.00103 -0.00219 50 15 H 1S -0.00673 0.00423 0.00579 -0.00169 0.00255 51 16 H 1S 0.01965 -0.00783 -0.01418 0.00259 -0.00633 52 17 C 1S 0.05721 -0.01658 -0.01391 -0.01656 -0.00108 53 1PX -0.31963 0.03464 0.02717 -0.00221 0.03271 54 1PY 0.02277 -0.00261 0.02226 -0.00134 0.00159 55 1PZ 0.82271 0.00168 0.02578 0.00409 -0.04580 56 18 H 1S -0.01041 -0.01895 -0.02582 -0.00067 -0.00790 57 19 H 1S 0.00678 0.05291 0.07691 0.00723 0.02709 21 22 23 24 25 21 6 C 1S 1.11027 22 1PX -0.02778 0.97518 23 1PY 0.01695 -0.01571 0.95444 24 1PZ -0.07447 0.03641 -0.03590 1.02207 25 7 H 1S -0.01570 -0.01238 0.00413 -0.00819 0.83068 26 8 H 1S 0.03432 0.01713 -0.04374 0.01066 -0.00865 27 9 H 1S -0.00087 0.00284 0.00791 0.00019 -0.00844 28 10 H 1S 0.58248 -0.33484 0.18509 -0.68891 -0.00792 29 11 O 1S -0.00795 0.01776 0.00251 -0.01867 0.00888 30 1PX 0.00153 0.04373 0.02076 -0.01605 0.02126 31 1PY -0.01529 -0.02101 -0.01060 -0.00682 -0.00379 32 1PZ 0.02622 -0.10092 -0.00984 0.06718 -0.03409 33 12 O 1S -0.00355 -0.00065 -0.00304 -0.00325 -0.00159 34 1PX -0.01868 -0.00658 -0.01597 -0.01511 -0.00657 35 1PY 0.01254 -0.01406 0.00206 0.02210 -0.00260 36 1PZ 0.00514 -0.01531 -0.00422 0.00536 0.00050 37 13 S 1S 0.01206 0.03712 0.02103 -0.00189 0.01057 38 1PX -0.00138 0.00216 -0.00767 -0.00989 0.00022 39 1PY -0.01702 0.03242 0.00402 -0.04728 -0.00290 40 1PZ -0.00510 0.04685 0.01710 -0.01912 -0.00623 41 1D 0 0.01400 -0.00427 0.01846 0.02713 0.00313 42 1D+1 -0.00300 0.00735 -0.00158 -0.00970 -0.00354 43 1D-1 0.00818 0.01675 0.01232 0.00561 0.00440 44 1D+2 -0.00214 -0.00805 -0.00270 -0.00109 -0.00129 45 1D-2 -0.00754 -0.00029 -0.00732 -0.01259 -0.00151 46 14 C 1S 0.00390 0.00540 0.00253 0.00064 -0.00281 47 1PX -0.00738 -0.02160 -0.00504 0.00444 0.00737 48 1PY 0.00291 0.00641 0.00163 -0.00096 -0.00116 49 1PZ 0.00225 0.03678 0.00853 -0.01538 -0.00875 50 15 H 1S -0.00131 -0.01148 -0.00136 0.00392 0.00690 51 16 H 1S -0.00127 0.00396 -0.00086 -0.00285 -0.00256 52 17 C 1S 0.01552 -0.00373 0.01578 0.02150 0.00396 53 1PX -0.02773 -0.00454 -0.03186 -0.03227 -0.00526 54 1PY -0.00861 0.01005 -0.00748 -0.01527 -0.00270 55 1PZ 0.03690 0.03861 0.05052 0.03222 0.00609 56 18 H 1S 0.00199 0.00111 0.00170 0.00291 -0.00004 57 19 H 1S -0.00390 0.00301 -0.00365 -0.00765 0.00047 26 27 28 29 30 26 8 H 1S 0.85071 27 9 H 1S 0.00800 0.81851 28 10 H 1S -0.01313 -0.01281 0.84561 29 11 O 1S -0.01120 0.01095 0.00781 1.87960 30 1PX -0.00086 -0.00972 0.00543 -0.07563 1.57564 31 1PY 0.00448 0.04195 0.00477 -0.09913 0.22319 32 1PZ 0.01698 -0.01839 0.00206 0.18741 0.21644 33 12 O 1S 0.00255 -0.00087 0.00321 0.01490 0.04304 34 1PX -0.01164 0.00463 0.00266 0.00137 0.12866 35 1PY 0.04087 -0.02354 -0.00937 0.11271 -0.09559 36 1PZ 0.00354 -0.00183 0.00933 0.00501 0.03766 37 13 S 1S 0.01465 0.00057 0.00529 0.00552 -0.12740 38 1PX 0.03257 -0.01919 0.01999 0.08492 0.08563 39 1PY -0.09500 0.03759 0.01529 -0.23680 0.31866 40 1PZ -0.01083 0.00499 -0.02842 0.01404 0.00916 41 1D 0 -0.01229 -0.00222 -0.00715 -0.02505 0.01712 42 1D+1 0.00456 0.01371 -0.00337 0.01217 0.04887 43 1D-1 -0.01635 -0.01841 -0.00540 -0.04146 0.01651 44 1D+2 -0.00191 -0.02475 0.00732 -0.01048 0.16512 45 1D-2 -0.02628 0.00206 0.00714 -0.04553 0.03151 46 14 C 1S -0.00795 -0.00553 0.00369 0.00614 0.01762 47 1PX 0.00642 0.00675 -0.00587 -0.00211 0.00004 48 1PY -0.00859 -0.00401 0.00186 -0.00356 -0.01083 49 1PZ -0.00725 0.00195 0.00527 -0.02301 -0.09067 50 15 H 1S 0.00116 -0.00231 -0.00026 -0.00054 -0.01569 51 16 H 1S 0.01855 0.00868 0.00012 0.00037 0.00688 52 17 C 1S -0.00725 -0.01014 -0.00356 0.00271 0.00014 53 1PX 0.00331 -0.00172 0.01103 -0.00032 0.00614 54 1PY 0.01011 0.01318 0.00193 -0.00460 -0.00279 55 1PZ 0.00160 0.01089 -0.01515 -0.00559 -0.01902 56 18 H 1S 0.00905 0.01689 -0.00190 -0.00093 0.00164 57 19 H 1S -0.00274 0.00642 0.00611 -0.00067 -0.00410 31 32 33 34 35 31 1PY 1.55176 32 1PZ 0.03561 1.56565 33 12 O 1S 0.04936 0.02175 1.88291 34 1PX 0.00025 0.10882 -0.25761 1.34889 35 1PY 0.20467 -0.11255 -0.02435 0.00722 1.68099 36 1PZ 0.04564 -0.04126 -0.08469 -0.09466 0.00837 37 13 S 1S 0.11289 -0.03569 0.07839 0.24658 -0.03860 38 1PX 0.33318 -0.02415 -0.33431 -0.58866 -0.14145 39 1PY -0.55711 0.22652 -0.04549 -0.22708 0.51741 40 1PZ 0.01667 0.22093 -0.11983 -0.45544 -0.06964 41 1D 0 -0.13548 0.06330 -0.02996 -0.04688 -0.08538 42 1D+1 0.07703 0.06435 0.03821 0.21696 0.06991 43 1D-1 -0.08378 -0.05664 -0.00085 0.01782 -0.10297 44 1D+2 0.03379 0.07265 0.05862 0.16886 0.05139 45 1D-2 -0.24843 0.08308 0.00465 0.02785 -0.35401 46 14 C 1S 0.00379 -0.01670 0.00115 0.00244 -0.00291 47 1PX -0.00092 0.00510 -0.00168 -0.00400 -0.00174 48 1PY -0.00235 0.00897 0.00004 0.00039 0.00443 49 1PZ -0.02106 0.05813 -0.00105 0.00210 0.01926 50 15 H 1S -0.00931 0.00453 -0.00106 -0.00207 0.00255 51 16 H 1S 0.00417 -0.00198 0.00043 0.00099 -0.00134 52 17 C 1S -0.00226 -0.00302 -0.00103 -0.00703 -0.00167 53 1PX 0.00377 0.00998 -0.00013 -0.01044 -0.00199 54 1PY 0.00005 0.00254 0.00233 0.01448 0.00423 55 1PZ -0.00660 -0.01880 0.00634 0.05002 0.01047 56 18 H 1S 0.00093 0.00243 -0.00019 -0.00252 0.00003 57 19 H 1S -0.00183 0.00089 0.00213 0.00773 0.00204 36 37 38 39 40 36 1PZ 1.74681 37 13 S 1S -0.00285 1.85311 38 1PX -0.36854 0.08577 0.73966 39 1PY -0.09849 0.18200 0.03196 0.81716 40 1PZ 0.24402 0.26199 -0.01107 0.09812 1.03865 41 1D 0 -0.19262 0.06100 0.06619 0.09007 0.02289 42 1D+1 -0.24129 0.00407 -0.09340 -0.03935 0.00480 43 1D-1 -0.06653 0.04314 -0.02259 -0.00118 0.05930 44 1D+2 0.21116 -0.07237 -0.12945 -0.00081 -0.10640 45 1D-2 0.03289 0.04098 -0.02338 0.01507 -0.01151 46 14 C 1S 0.00104 0.00242 0.00539 0.00462 -0.00008 47 1PX -0.00220 0.00030 -0.00759 -0.00040 0.00475 48 1PY -0.00018 -0.00127 0.00030 -0.00628 -0.00197 49 1PZ -0.00130 -0.01415 -0.00830 -0.01938 -0.00941 50 15 H 1S -0.00253 0.00043 -0.00483 -0.00337 0.00238 51 16 H 1S 0.00090 -0.00036 0.00144 0.00165 0.00038 52 17 C 1S 0.00583 0.00602 0.00494 0.00200 -0.01661 53 1PX 0.01069 0.00392 0.01075 0.00260 -0.02585 54 1PY -0.01030 -0.01040 -0.00617 -0.00593 0.02910 55 1PZ -0.03832 -0.02711 -0.02690 -0.01181 0.10552 56 18 H 1S 0.00196 0.00126 0.00216 -0.00070 -0.00389 57 19 H 1S -0.00226 -0.00283 0.00291 -0.00008 0.00794 41 42 43 44 45 41 1D 0 0.04861 42 1D+1 0.00628 0.09428 43 1D-1 0.01835 0.01225 0.02510 44 1D+2 -0.03714 0.00078 -0.01749 0.08309 45 1D-2 0.03494 -0.02978 0.02593 0.00203 0.11289 46 14 C 1S -0.00131 0.00004 0.00190 0.00306 0.00076 47 1PX 0.00301 -0.00032 0.00016 -0.00365 -0.00017 48 1PY -0.00063 -0.00057 -0.00162 -0.00018 -0.00022 49 1PZ -0.00094 -0.00039 -0.00798 -0.00457 -0.00073 50 15 H 1S 0.00138 -0.00125 -0.00007 -0.00310 0.00088 51 16 H 1S -0.00026 0.00113 0.00001 0.00082 -0.00068 52 17 C 1S 0.00245 -0.00464 -0.00021 -0.00161 0.00067 53 1PX -0.00215 -0.00925 -0.00532 0.00281 0.00196 54 1PY -0.00284 0.00851 0.00271 0.00415 -0.00157 55 1PZ -0.00393 0.03160 0.01399 0.00483 -0.00327 56 18 H 1S 0.00088 -0.00049 -0.00050 -0.00016 -0.00092 57 19 H 1S -0.00301 0.00155 0.00063 0.00369 0.00138 46 47 48 49 50 46 14 C 1S 1.12098 47 1PX 0.06282 1.04355 48 1PY -0.01777 0.03465 1.14181 49 1PZ 0.02064 -0.00017 -0.01216 1.01448 50 15 H 1S 0.55444 0.58771 0.55246 0.05978 0.84058 51 16 H 1S 0.55635 0.18931 -0.76452 0.18183 0.00414 52 17 C 1S -0.01567 -0.00599 -0.01398 -0.00457 0.00115 53 1PX -0.01550 -0.03305 0.00190 0.08502 0.00449 54 1PY 0.00612 0.00458 -0.00313 -0.02332 -0.00980 55 1PZ -0.00043 0.04392 -0.03810 -0.21217 0.00169 56 18 H 1S 0.00611 0.00303 0.00353 0.00220 -0.00226 57 19 H 1S 0.00052 -0.00151 0.01047 -0.00110 0.03233 51 52 53 54 55 51 16 H 1S 0.84101 52 17 C 1S 0.00545 1.12111 53 1PX 0.00647 0.03521 1.11299 54 1PY 0.00060 0.05481 -0.05074 1.07415 55 1PZ -0.00074 0.00898 0.02686 -0.02001 1.07628 56 18 H 1S 0.00707 0.55667 -0.28852 0.72453 -0.21022 57 19 H 1S -0.00200 0.55448 0.74925 -0.02758 0.30030 56 57 56 18 H 1S 0.83819 57 19 H 1S 0.00822 0.83488 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12567 2 1PX 0.00000 1.05465 3 1PY 0.00000 0.00000 1.05702 4 1PZ 0.00000 0.00000 0.00000 1.03202 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.09979 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.84774 7 1PY 0.00000 1.01803 8 1PZ 0.00000 0.00000 0.87280 9 3 C 1S 0.00000 0.00000 0.00000 1.11193 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97882 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.97447 12 1PZ 0.00000 0.98227 13 4 C 1S 0.00000 0.00000 1.08863 14 1PX 0.00000 0.00000 0.00000 0.92471 15 1PY 0.00000 0.00000 0.00000 0.00000 0.94864 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.94772 17 5 C 1S 0.00000 1.13462 18 1PX 0.00000 0.00000 1.06551 19 1PY 0.00000 0.00000 0.00000 1.11643 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.10621 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.11027 22 1PX 0.00000 0.97518 23 1PY 0.00000 0.00000 0.95444 24 1PZ 0.00000 0.00000 0.00000 1.02207 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.83068 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85071 27 9 H 1S 0.00000 0.81851 28 10 H 1S 0.00000 0.00000 0.84561 29 11 O 1S 0.00000 0.00000 0.00000 1.87960 30 1PX 0.00000 0.00000 0.00000 0.00000 1.57564 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.55176 32 1PZ 0.00000 1.56565 33 12 O 1S 0.00000 0.00000 1.88291 34 1PX 0.00000 0.00000 0.00000 1.34889 35 1PY 0.00000 0.00000 0.00000 0.00000 1.68099 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 1.74681 37 13 S 1S 0.00000 1.85311 38 1PX 0.00000 0.00000 0.73966 39 1PY 0.00000 0.00000 0.00000 0.81716 40 1PZ 0.00000 0.00000 0.00000 0.00000 1.03865 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1D 0 0.04861 42 1D+1 0.00000 0.09428 43 1D-1 0.00000 0.00000 0.02510 44 1D+2 0.00000 0.00000 0.00000 0.08309 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.11289 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.12098 47 1PX 0.00000 1.04355 48 1PY 0.00000 0.00000 1.14181 49 1PZ 0.00000 0.00000 0.00000 1.01448 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.84058 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.84101 52 17 C 1S 0.00000 1.12111 53 1PX 0.00000 0.00000 1.11299 54 1PY 0.00000 0.00000 0.00000 1.07415 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.07628 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83819 57 19 H 1S 0.00000 0.83488 Gross orbital populations: 1 1 1 C 1S 1.12567 2 1PX 1.05465 3 1PY 1.05702 4 1PZ 1.03202 5 2 C 1S 1.09979 6 1PX 0.84774 7 1PY 1.01803 8 1PZ 0.87280 9 3 C 1S 1.11193 10 1PX 0.97882 11 1PY 0.97447 12 1PZ 0.98227 13 4 C 1S 1.08863 14 1PX 0.92471 15 1PY 0.94864 16 1PZ 0.94772 17 5 C 1S 1.13462 18 1PX 1.06551 19 1PY 1.11643 20 1PZ 1.10621 21 6 C 1S 1.11027 22 1PX 0.97518 23 1PY 0.95444 24 1PZ 1.02207 25 7 H 1S 0.83068 26 8 H 1S 0.85071 27 9 H 1S 0.81851 28 10 H 1S 0.84561 29 11 O 1S 1.87960 30 1PX 1.57564 31 1PY 1.55176 32 1PZ 1.56565 33 12 O 1S 1.88291 34 1PX 1.34889 35 1PY 1.68099 36 1PZ 1.74681 37 13 S 1S 1.85311 38 1PX 0.73966 39 1PY 0.81716 40 1PZ 1.03865 41 1D 0 0.04861 42 1D+1 0.09428 43 1D-1 0.02510 44 1D+2 0.08309 45 1D-2 0.11289 46 14 C 1S 1.12098 47 1PX 1.04355 48 1PY 1.14181 49 1PZ 1.01448 50 15 H 1S 0.84058 51 16 H 1S 0.84101 52 17 C 1S 1.12111 53 1PX 1.11299 54 1PY 1.07415 55 1PZ 1.07628 56 18 H 1S 0.83819 57 19 H 1S 0.83488 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.269366 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838355 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047497 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.909711 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.422774 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.061962 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.830677 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850713 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818512 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845612 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572650 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.659602 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.812562 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.320815 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840580 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841011 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.384535 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838191 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.834876 Mulliken charges: 1 1 C -0.269366 2 C 0.161645 3 C -0.047497 4 C 0.090289 5 C -0.422774 6 C -0.061962 7 H 0.169323 8 H 0.149287 9 H 0.181488 10 H 0.154388 11 O -0.572650 12 O -0.659602 13 S 1.187438 14 C -0.320815 15 H 0.159420 16 H 0.158989 17 C -0.384535 18 H 0.161809 19 H 0.165124 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.100042 2 C 0.310932 3 C -0.047497 4 C 0.090289 5 C -0.241286 6 C 0.092425 11 O -0.572650 12 O -0.659602 13 S 1.187438 14 C -0.002406 17 C -0.057602 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6571 Y= 1.1102 Z= -0.5386 Tot= 3.8597 N-N= 3.512249425165D+02 E-N=-6.304194138201D+02 KE=-3.450295474100D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174849 -0.999004 2 O -1.113972 -0.984302 3 O -1.041078 -0.953560 4 O -1.010477 -0.991968 5 O -0.992852 -0.953120 6 O -0.904339 -0.877127 7 O -0.867345 -0.847429 8 O -0.801788 -0.734030 9 O -0.784264 -0.744152 10 O -0.712860 -0.711332 11 O -0.646215 -0.615866 12 O -0.640479 -0.560258 13 O -0.613000 -0.600467 14 O -0.600754 -0.537693 15 O -0.560664 -0.515112 16 O -0.549667 -0.451293 17 O -0.531200 -0.498858 18 O -0.525214 -0.499838 19 O -0.509966 -0.482534 20 O -0.484375 -0.402270 21 O -0.477769 -0.417191 22 O -0.474123 -0.394075 23 O -0.455974 -0.424248 24 O -0.436578 -0.417082 25 O -0.410814 -0.334236 26 O -0.400285 -0.294525 27 O -0.386267 -0.372176 28 O -0.366345 -0.359579 29 O -0.324333 -0.278149 30 V -0.011769 -0.278020 31 V -0.002845 -0.160276 32 V 0.013846 -0.209437 33 V 0.030740 -0.194236 34 V 0.046154 -0.141303 35 V 0.055582 -0.241836 36 V 0.111790 -0.210051 37 V 0.114556 -0.160505 38 V 0.126659 -0.216787 39 V 0.130985 -0.218861 40 V 0.135330 -0.214632 41 V 0.146400 -0.230480 42 V 0.184450 -0.243470 43 V 0.188392 -0.243479 44 V 0.194565 -0.178975 45 V 0.198110 -0.200350 46 V 0.202629 -0.147731 47 V 0.204989 -0.166178 48 V 0.205809 -0.227439 49 V 0.208996 -0.166489 50 V 0.211261 -0.218876 51 V 0.213822 -0.220643 52 V 0.215892 -0.261220 53 V 0.217671 -0.247180 54 V 0.226266 -0.246521 55 V 0.226807 -0.129204 56 V 0.231207 -0.117532 57 V 0.265766 -0.035417 Total kinetic energy from orbitals=-3.450295474100D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|C8H8O2S1|JR3915|28-Jan-20 18|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.8851330473,-0.4136138 194,-0.5975220424|C,-2.3116167477,0.7675885404,-1.3388394413|C,-1.0164 133424,1.1913901393,-0.6432164918|C,-0.0626447485,0.0606192466,-0.5091 233435|C,-0.654647338,-1.2524605212,-0.9510440755|C,-2.0332930292,-1.4 341024256,-0.4050778939|H,-3.9216223211,-0.3913006887,-0.2950853602|H, -3.0250626472,1.5948653179,-1.5238596837|H,0.0057994228,-2.1193106713, -0.7703381562|H,-2.2810461931,-2.3732360754,0.075842011|O,-1.934415874 3,0.3490518349,-2.6711986026|O,-1.633020077,-2.1718956834,-3.280362389 4|S,-0.914501225,-1.0009674354,-2.7971807417|C,-0.8102555668,2.4364202 78,-0.2143485258|H,0.093798658,2.7545980241,0.2868902998|H,-1.53084814 17,3.2340696474,-0.3324983764|C,1.1920207983,0.1691240658,-0.063401003 6|H,1.8683763266,-0.6672402084,0.0314748521|H,1.6346456235,1.104766244 7,0.2474810453||Version=EM64W-G09RevD.01|State=1-A|HF=-0.034088|RMSD=7 .384e-009|RMSF=3.008e-005|Dipole=0.7429758,0.7408231,1.0977506|PG=C01 [X(C8H8O2S1)]||@ THE VALUE OF PHILOSOPHY IS, IN FACT, TO BE SOUGHT LARGELY IN ITS VERY UNCERTAINTY. THE MAN WHO HAS NO TINCTURE OF PHILOSOPHY GOES THROUGH LIFE IMPRISONED IN THE PREJUDICES DERIVED FROM COMMON SENSE, FROM THE HABITUAL BELIEFS OF HIS AGE OR HIS NATION, AND FROM CONVICTIONS WHICH HAVE GROWN UP IN HIS MIND WITHOUT THE CO-OPERATION OR CONSENT OF HIS DELIBERATE REASON. TO SUCH A MAN THE WORLD TENDS TO BE DEFINITE, FINITE, OBVIOUS; COMMON OBJECTS ROUSE NO QUESTIONS, AND UNFAMILIAR POSSIBILITIES ARE CONTEMPTUOUSLY REJECTED. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 28 17:39:56 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\endo-product.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.8851330473,-0.4136138194,-0.5975220424 C,0,-2.3116167477,0.7675885404,-1.3388394413 C,0,-1.0164133424,1.1913901393,-0.6432164918 C,0,-0.0626447485,0.0606192466,-0.5091233435 C,0,-0.654647338,-1.2524605212,-0.9510440755 C,0,-2.0332930292,-1.4341024256,-0.4050778939 H,0,-3.9216223211,-0.3913006887,-0.2950853602 H,0,-3.0250626472,1.5948653179,-1.5238596837 H,0,0.0057994228,-2.1193106713,-0.7703381562 H,0,-2.2810461931,-2.3732360754,0.075842011 O,0,-1.9344158743,0.3490518349,-2.6711986026 O,0,-1.633020077,-2.1718956834,-3.2803623894 S,0,-0.914501225,-1.0009674354,-2.7971807417 C,0,-0.8102555668,2.436420278,-0.2143485258 H,0,0.093798658,2.7545980241,0.2868902998 H,0,-1.5308481417,3.2340696474,-0.3324983764 C,0,1.1920207983,0.1691240658,-0.0634010036 H,0,1.8683763266,-0.6672402084,0.0314748521 H,0,1.6346456235,1.1047662447,0.2474810453 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5079 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3432 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0799 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.53 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.108 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.4466 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4854 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.3329 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5066 calculate D2E/DX2 analytically ! ! R10 R(4,17) 1.3359 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4939 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.1047 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.8812 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0838 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.6967 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4563 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0816 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0814 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0798 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0807 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.1119 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.1132 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 125.751 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.3867 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 114.9658 calculate D2E/DX2 analytically ! ! A6 A(1,2,11) 108.986 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 114.4682 calculate D2E/DX2 analytically ! ! A8 A(3,2,11) 106.1498 calculate D2E/DX2 analytically ! ! A9 A(8,2,11) 103.3044 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 111.9462 calculate D2E/DX2 analytically ! ! A11 A(2,3,14) 122.4085 calculate D2E/DX2 analytically ! ! A12 A(4,3,14) 125.6438 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.6246 calculate D2E/DX2 analytically ! ! A14 A(3,4,17) 124.8447 calculate D2E/DX2 analytically ! ! A15 A(5,4,17) 122.5266 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.1855 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 113.641 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 103.0388 calculate D2E/DX2 analytically ! ! A19 A(6,5,9) 113.3627 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 104.3254 calculate D2E/DX2 analytically ! ! A21 A(9,5,13) 110.3666 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 116.1381 calculate D2E/DX2 analytically ! ! A23 A(1,6,10) 125.2364 calculate D2E/DX2 analytically ! ! A24 A(5,6,10) 118.5866 calculate D2E/DX2 analytically ! ! A25 A(2,11,13) 117.0874 calculate D2E/DX2 analytically ! ! A26 A(5,13,11) 96.6924 calculate D2E/DX2 analytically ! ! A27 A(5,13,12) 106.6343 calculate D2E/DX2 analytically ! ! A28 A(11,13,12) 111.5811 calculate D2E/DX2 analytically ! ! A29 A(3,14,15) 123.5868 calculate D2E/DX2 analytically ! ! A30 A(3,14,16) 123.42 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 112.9932 calculate D2E/DX2 analytically ! ! A32 A(4,17,18) 123.6893 calculate D2E/DX2 analytically ! ! A33 A(4,17,19) 123.4321 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 112.8772 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -52.3029 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 178.1868 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,11) 62.806 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 129.3739 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -0.1364 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,11) -115.5172 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.1064 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -177.7956 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 178.0885 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) 0.3992 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 54.2383 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,14) -125.332 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) -175.975 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,14) 4.4547 calculate D2E/DX2 analytically ! ! D15 D(11,2,3,4) -62.7095 calculate D2E/DX2 analytically ! ! D16 D(11,2,3,14) 117.7202 calculate D2E/DX2 analytically ! ! D17 D(1,2,11,13) -53.0297 calculate D2E/DX2 analytically ! ! D18 D(3,2,11,13) 63.516 calculate D2E/DX2 analytically ! ! D19 D(8,2,11,13) -175.7153 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -6.1994 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,17) 173.0816 calculate D2E/DX2 analytically ! ! D22 D(14,3,4,5) 173.3542 calculate D2E/DX2 analytically ! ! D23 D(14,3,4,17) -7.3648 calculate D2E/DX2 analytically ! ! D24 D(2,3,14,15) 179.4563 calculate D2E/DX2 analytically ! ! D25 D(2,3,14,16) -0.5814 calculate D2E/DX2 analytically ! ! D26 D(4,3,14,15) -0.0533 calculate D2E/DX2 analytically ! ! D27 D(4,3,14,16) 179.909 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -45.2385 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,9) -174.5782 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,13) 65.9934 calculate D2E/DX2 analytically ! ! D31 D(17,4,5,6) 135.4614 calculate D2E/DX2 analytically ! ! D32 D(17,4,5,9) 6.1217 calculate D2E/DX2 analytically ! ! D33 D(17,4,5,13) -113.3067 calculate D2E/DX2 analytically ! ! D34 D(3,4,17,18) 179.6659 calculate D2E/DX2 analytically ! ! D35 D(3,4,17,19) 0.1312 calculate D2E/DX2 analytically ! ! D36 D(5,4,17,18) -1.1213 calculate D2E/DX2 analytically ! ! D37 D(5,4,17,19) 179.3441 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) 50.7031 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,10) -131.4462 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) -179.8099 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -1.9592 calculate D2E/DX2 analytically ! ! D42 D(13,5,6,1) -59.7051 calculate D2E/DX2 analytically ! ! D43 D(13,5,6,10) 118.1456 calculate D2E/DX2 analytically ! ! D44 D(4,5,13,11) -58.5151 calculate D2E/DX2 analytically ! ! D45 D(4,5,13,12) -173.449 calculate D2E/DX2 analytically ! ! D46 D(6,5,13,11) 57.7163 calculate D2E/DX2 analytically ! ! D47 D(6,5,13,12) -57.2177 calculate D2E/DX2 analytically ! ! D48 D(9,5,13,11) 179.8142 calculate D2E/DX2 analytically ! ! D49 D(9,5,13,12) 64.8803 calculate D2E/DX2 analytically ! ! D50 D(2,11,13,5) -3.8754 calculate D2E/DX2 analytically ! ! D51 D(2,11,13,12) 107.0019 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 -2.885133 -0.413614 -0.597522 2 6 0 -2.311617 0.767589 -1.338839 3 6 0 -1.016413 1.191390 -0.643216 4 6 0 -0.062645 0.060619 -0.509123 5 6 0 -0.654647 -1.252461 -0.951044 6 6 0 -2.033293 -1.434102 -0.405078 7 1 0 -3.921622 -0.391301 -0.295085 8 1 0 -3.025063 1.594865 -1.523860 9 1 0 0.005799 -2.119311 -0.770338 10 1 0 -2.281046 -2.373236 0.075842 11 8 0 -1.934416 0.349052 -2.671199 12 8 0 -1.633020 -2.171896 -3.280362 13 16 0 -0.914501 -1.000967 -2.797181 14 6 0 -0.810256 2.436420 -0.214349 15 1 0 0.093799 2.754598 0.286890 16 1 0 -1.530848 3.234070 -0.332498 17 6 0 1.192021 0.169124 -0.063401 18 1 0 1.868376 -0.667240 0.031475 19 1 0 1.634646 1.104766 0.247481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507883 0.000000 3 C 2.463786 1.530049 0.000000 4 C 2.863416 2.499222 1.485361 0.000000 5 C 2.409089 2.641312 2.489586 1.506632 0.000000 6 C 1.343154 2.407658 2.825591 2.475575 1.493900 7 H 1.079943 2.241554 3.326612 3.891240 3.441657 8 H 2.216229 1.107982 2.230022 3.487050 3.748900 9 H 3.361065 3.745370 3.467249 2.196591 1.104660 10 H 2.158346 3.444857 3.850052 3.344718 2.226164 11 O 2.405339 1.446594 2.380121 2.874246 2.676113 12 O 3.443396 3.587558 4.318152 3.889726 2.688549 13 S 3.011125 2.684489 3.075123 2.662298 1.881221 14 C 3.546073 2.510690 1.332865 2.508036 3.764940 15 H 4.437768 3.518128 2.131030 2.813474 4.260184 16 H 3.899990 2.775941 2.129255 3.501086 4.612947 17 C 4.153077 3.776292 2.501678 1.335899 2.493792 18 H 4.801647 4.626968 3.497389 2.133276 2.770104 19 H 4.842304 4.266508 2.798028 2.131546 3.497691 6 7 8 9 10 6 C 0.000000 7 H 2.159935 0.000000 8 H 3.377858 2.501712 0.000000 9 H 2.181931 4.317004 4.852734 0.000000 10 H 1.083807 2.599451 4.342630 2.451563 0.000000 11 O 2.885259 3.184812 2.014435 3.670221 3.882942 12 O 2.995299 4.161742 4.383101 2.998119 3.424118 13 S 2.676090 3.959161 3.579688 2.491131 3.464798 14 C 4.063637 4.205131 2.707103 4.661518 5.037879 15 H 4.748531 5.134100 3.788283 4.988032 5.655008 16 H 4.695695 4.342869 2.517739 5.586741 5.671985 17 C 3.617973 5.149476 4.685026 2.672792 4.306411 18 H 4.000210 5.805762 5.610876 2.494114 4.486658 19 H 4.508377 5.779681 5.009064 3.752835 5.240096 11 12 13 14 15 11 O 0.000000 12 O 2.610957 0.000000 13 S 1.696658 1.456299 0.000000 14 C 3.414228 5.595888 4.300875 0.000000 15 H 4.318634 6.322779 4.963107 1.081569 0.000000 16 H 3.735735 6.158312 4.938632 1.081415 1.803611 17 C 4.075241 4.879556 3.644187 3.028618 2.830808 18 H 4.774780 5.048963 3.982094 4.107092 3.863074 19 H 4.672044 5.818920 4.494689 2.822079 2.257810 16 17 18 19 16 H 0.000000 17 C 4.108567 0.000000 18 H 5.187236 1.079798 0.000000 19 H 3.858842 1.080736 1.800360 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171598 -1.360780 -1.336938 2 6 0 0.401424 -1.457505 0.054465 3 6 0 1.526147 -0.428528 0.185826 4 6 0 1.070942 0.939898 -0.169837 5 6 0 -0.334225 0.960418 -0.712999 6 6 0 -0.540960 -0.126532 -1.716761 7 1 0 -0.278126 -2.260277 -1.925014 8 1 0 0.676104 -2.481303 0.376976 9 1 0 -0.656192 1.954537 -1.071240 10 1 0 -1.001352 0.124261 -2.665328 11 8 0 -0.613236 -1.068646 1.009393 12 8 0 -2.733815 0.271055 0.284520 13 16 0 -1.368828 0.430892 0.766255 14 6 0 2.758512 -0.762209 0.568528 15 1 0 3.569535 -0.052457 0.659560 16 1 0 3.050792 -1.772297 0.821019 17 6 0 1.799811 2.049514 -0.021076 18 1 0 1.451777 3.035406 -0.290988 19 1 0 2.804802 2.052941 0.376381 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6649422 0.9800657 0.8639147 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.324272719679 -2.571502158021 -2.526447028024 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.758581072130 -2.754286184683 0.102923373515 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 2.883999256202 -0.809801370261 0.351159359675 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 2.023786742171 1.776150012408 -0.320944987746 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 -0.631593625266 1.814926258186 -1.347372091114 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 -1.022265476457 -0.239110268857 -3.244207953337 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 -0.525581248684 -4.271305149332 -3.637748662690 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 1.277650488733 -4.688983801001 0.712380882985 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 -1.240023284458 3.693540108734 -2.024350676216 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -1.892280671711 0.234819459787 -5.036740021686 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 O11 Shell 11 SP 6 bf 29 - 32 -1.158848678026 -2.019449147187 1.907476191470 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 O12 Shell 12 SP 6 bf 33 - 36 -5.166162138645 0.512220440154 0.537665590806 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 S13 Shell 13 SPD 6 bf 37 - 45 -2.586709870951 0.814267441279 1.448012923131 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom C14 Shell 14 SP 6 bf 46 - 49 5.212832997753 -1.440366097186 1.074361350971 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 6.745442885819 -0.099129673773 1.246387602869 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 51 - 51 5.765161548565 -3.349156396852 1.551500291391 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 C17 Shell 17 SP 6 bf 52 - 55 3.401149483775 3.873020383839 -0.039828499009 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 2.743461282298 5.736086753383 -0.549888254695 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 5.300307084242 3.879495842317 0.711256660156 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2249425165 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\jr3915\Desktop\TS lab\Alternative pathway\endo-product.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) = -0.340879809219E-01 A.U. after 2 cycles NFock= 1 Conv=0.17D-08 -V/T= 0.9990 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=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.03D-02 Max=7.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.51D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.31 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 -- -1.17485 -1.11397 -1.04108 -1.01048 -0.99285 Alpha occ. eigenvalues -- -0.90434 -0.86734 -0.80179 -0.78426 -0.71286 Alpha occ. eigenvalues -- -0.64622 -0.64048 -0.61300 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54967 -0.53120 -0.52521 -0.50997 -0.48437 Alpha occ. eigenvalues -- -0.47777 -0.47412 -0.45597 -0.43658 -0.41081 Alpha occ. eigenvalues -- -0.40028 -0.38627 -0.36634 -0.32433 Alpha virt. eigenvalues -- -0.01177 -0.00284 0.01385 0.03074 0.04615 Alpha virt. eigenvalues -- 0.05558 0.11179 0.11456 0.12666 0.13099 Alpha virt. eigenvalues -- 0.13533 0.14640 0.18445 0.18839 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20263 0.20499 0.20581 0.20900 Alpha virt. eigenvalues -- 0.21126 0.21382 0.21589 0.21767 0.22627 Alpha virt. eigenvalues -- 0.22681 0.23121 0.26577 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17485 -1.11397 -1.04108 -1.01048 -0.99285 1 1 C 1S 0.19180 -0.22656 0.03471 0.32582 -0.27019 2 1PX -0.00319 -0.02633 -0.00759 -0.05046 -0.03510 3 1PY 0.08138 -0.06154 -0.03521 0.13577 -0.00513 4 1PZ 0.05934 -0.06795 0.05436 -0.05992 -0.03388 5 2 C 1S 0.22280 -0.32568 0.17576 -0.07196 -0.27433 6 1PX -0.05913 0.01480 -0.15987 -0.05487 -0.11647 7 1PY 0.08893 -0.07997 0.00107 -0.02275 0.02587 8 1PZ -0.00378 -0.00130 0.10531 -0.16044 0.10181 9 3 C 1S 0.15926 -0.29670 -0.21386 -0.32519 -0.26874 10 1PX -0.07403 0.06124 -0.08506 -0.13138 -0.07630 11 1PY 0.00923 0.00196 -0.11421 0.01264 0.17331 12 1PZ -0.01950 0.01737 0.01836 -0.06995 -0.02005 13 4 C 1S 0.18037 -0.25077 -0.39745 -0.11040 0.27698 14 1PX -0.06384 0.00892 -0.05176 -0.14817 -0.02914 15 1PY -0.04677 0.06065 -0.05793 0.01206 0.18089 16 1PZ -0.00784 -0.00086 -0.00245 -0.08058 -0.01137 17 5 C 1S 0.28217 -0.14374 -0.20823 0.25179 0.20654 18 1PX -0.01903 -0.09725 -0.08570 -0.03628 0.06465 19 1PY -0.08809 0.05443 -0.02931 -0.08457 0.06835 20 1PZ 0.04881 0.01660 -0.00565 -0.09625 0.06257 21 6 C 1S 0.21967 -0.17908 -0.07542 0.44149 -0.09895 22 1PX 0.02100 -0.05274 -0.02052 0.02673 -0.01931 23 1PY -0.00474 0.03899 -0.05312 -0.04931 0.12493 24 1PZ 0.10010 -0.05904 -0.01440 0.05544 0.00813 25 7 H 1S 0.04646 -0.06480 0.01608 0.11335 -0.11167 26 8 H 1S 0.05727 -0.10948 0.06951 -0.05317 -0.13541 27 9 H 1S 0.08817 -0.03348 -0.09774 0.09576 0.10457 28 10 H 1S 0.05918 -0.04571 -0.03119 0.16770 -0.03089 29 11 O 1S 0.30213 -0.20412 0.59918 -0.29455 0.33205 30 1PX 0.00409 -0.12765 0.06043 -0.04005 -0.06350 31 1PY 0.10067 0.02791 0.02230 -0.01408 0.10106 32 1PZ -0.11692 0.09062 -0.11222 0.01385 0.01515 33 12 O 1S 0.39394 0.49883 -0.10844 -0.10941 -0.21249 34 1PX 0.22865 0.20503 -0.02720 -0.02808 -0.02798 35 1PY 0.01106 0.02718 -0.02795 0.00673 -0.01508 36 1PZ 0.05398 0.07621 -0.00416 -0.02949 -0.01725 37 13 S 1S 0.52267 0.27369 0.01960 -0.04704 0.11094 38 1PX -0.08338 -0.28348 0.07712 0.04386 0.16368 39 1PY -0.10770 -0.00342 -0.14192 0.07035 -0.05693 40 1PZ -0.16691 -0.05747 0.05579 -0.06082 0.00880 41 1D 0 -0.02317 -0.02162 -0.00838 0.01753 -0.00103 42 1D+1 0.01771 0.03897 0.00025 -0.01639 -0.01567 43 1D-1 -0.00384 -0.00048 0.00075 -0.00051 -0.01256 44 1D+2 0.03952 0.04550 -0.02108 -0.00594 -0.02509 45 1D-2 -0.00333 0.01215 -0.02176 0.00751 -0.01313 46 14 C 1S 0.04096 -0.13492 -0.18231 -0.35929 -0.30145 47 1PX -0.03466 0.07584 0.05066 0.09905 0.09129 48 1PY 0.00747 -0.01703 -0.05137 -0.03621 0.02270 49 1PZ -0.00996 0.02304 0.02734 0.02406 0.02806 50 15 H 1S 0.01163 -0.04426 -0.08569 -0.14379 -0.09392 51 16 H 1S 0.01302 -0.04654 -0.05223 -0.13493 -0.13526 52 17 C 1S 0.05277 -0.11026 -0.32577 -0.15191 0.31626 53 1PX -0.02877 0.03201 0.06469 -0.01048 -0.08167 54 1PY -0.03306 0.05989 0.10809 0.05684 -0.05431 55 1PZ -0.00519 0.00542 0.01445 -0.01591 -0.01916 56 18 H 1S 0.01853 -0.03356 -0.11801 -0.04133 0.13789 57 19 H 1S 0.01404 -0.03962 -0.12355 -0.08251 0.10207 6 7 8 9 10 O O O O O Eigenvalues -- -0.90434 -0.86734 -0.80179 -0.78426 -0.71286 1 1 C 1S 0.24714 0.24725 0.21677 -0.10056 0.25164 2 1PX 0.04014 -0.11776 0.02915 -0.04018 0.01282 3 1PY -0.09020 0.10020 -0.04758 0.15609 -0.19333 4 1PZ 0.07419 -0.19252 -0.01257 -0.11003 -0.00824 5 2 C 1S 0.29300 -0.28829 -0.08195 -0.18971 -0.09899 6 1PX -0.07889 -0.10303 0.06642 0.00952 -0.18844 7 1PY -0.08124 -0.01628 0.10091 0.16906 -0.10947 8 1PZ -0.05290 -0.04207 -0.22021 0.08927 -0.13371 9 3 C 1S -0.12493 -0.10446 0.13885 0.22592 -0.20157 10 1PX -0.15764 0.24766 -0.08048 -0.08777 0.09511 11 1PY 0.01064 0.03831 0.12882 0.22682 0.13870 12 1PZ -0.05342 0.05078 -0.06766 -0.05682 -0.02926 13 4 C 1S 0.11741 -0.10164 0.10414 0.23461 0.22382 14 1PX 0.14673 0.18754 0.07824 0.05653 -0.16075 15 1PY 0.16504 0.12672 -0.14475 -0.24234 0.06171 16 1PZ 0.02593 0.02689 0.09040 0.00995 -0.07140 17 5 C 1S -0.27632 -0.22386 -0.27471 -0.11333 0.12882 18 1PX 0.08629 -0.05707 0.04171 0.16731 0.20615 19 1PY 0.04267 -0.05860 -0.09540 -0.10483 0.14085 20 1PZ 0.00701 -0.11279 0.21466 -0.10650 0.12261 21 6 C 1S -0.10897 0.31947 -0.17896 0.16359 -0.22794 22 1PX 0.03152 -0.02415 0.05192 0.03120 0.09229 23 1PY -0.16075 -0.17526 -0.23449 -0.00461 -0.12056 24 1PZ -0.02984 -0.09927 0.03027 -0.06478 0.08706 25 7 H 1S 0.12943 0.13176 0.12286 -0.08538 0.21845 26 8 H 1S 0.14717 -0.13472 -0.11547 -0.16326 -0.03242 27 9 H 1S -0.11350 -0.09681 -0.22217 -0.11540 0.07208 28 10 H 1S -0.06140 0.17642 -0.14307 0.09850 -0.19454 29 11 O 1S -0.02160 0.25491 -0.15823 0.17993 0.10759 30 1PX 0.11526 -0.15461 -0.21120 0.02748 -0.07185 31 1PY -0.16606 0.06506 0.29360 -0.04059 -0.08604 32 1PZ -0.07886 0.06874 0.03685 0.06880 0.00408 33 12 O 1S 0.27959 0.00284 -0.28141 0.32047 0.14396 34 1PX -0.01296 -0.00866 0.08983 -0.11368 -0.08413 35 1PY 0.00530 -0.03295 -0.03137 -0.02769 -0.00520 36 1PZ 0.02133 0.01559 0.04906 -0.00227 -0.01450 37 13 S 1S -0.20608 -0.03163 0.33905 -0.31874 -0.13029 38 1PX -0.16881 -0.03482 0.10889 -0.10086 -0.00108 39 1PY 0.01838 -0.13265 -0.11659 -0.06659 0.01451 40 1PZ 0.03867 0.08164 0.07729 0.07573 0.00493 41 1D 0 -0.01034 -0.01009 -0.01472 -0.01359 -0.00690 42 1D+1 0.02122 0.01481 -0.00220 0.01820 -0.00638 43 1D-1 0.01632 -0.00042 -0.00561 0.00819 -0.00362 44 1D+2 0.02563 -0.01899 -0.02352 0.01423 0.00061 45 1D-2 0.01058 -0.01612 -0.02070 -0.00412 0.00955 46 14 C 1S -0.31395 0.27787 -0.15267 -0.18017 0.19340 47 1PX 0.02440 0.06898 -0.06568 -0.11168 0.22111 48 1PY -0.00474 0.03309 0.06339 0.10646 -0.00402 49 1PZ 0.00508 0.01062 -0.03679 -0.04612 0.04625 50 15 H 1S -0.13019 0.17299 -0.07913 -0.10097 0.18440 51 16 H 1S -0.13677 0.12207 -0.12074 -0.16558 0.14045 52 17 C 1S 0.37966 0.24387 -0.05585 -0.21309 -0.22151 53 1PX -0.01247 0.06671 0.01650 -0.02797 -0.19160 54 1PY -0.01919 0.01915 -0.07796 -0.16692 -0.16836 55 1PZ -0.00501 0.01474 0.02983 -0.00418 -0.05556 56 18 H 1S 0.16832 0.10825 -0.07557 -0.18203 -0.15615 57 19 H 1S 0.16302 0.15464 -0.01644 -0.12141 -0.21807 11 12 13 14 15 O O O O O Eigenvalues -- -0.64622 -0.64048 -0.61300 -0.60075 -0.56066 1 1 C 1S -0.08087 0.02101 0.14429 0.08258 -0.01871 2 1PX -0.01908 0.14123 0.00172 -0.15213 0.05450 3 1PY 0.25473 0.08261 -0.20259 0.09722 -0.26858 4 1PZ 0.24340 0.09936 0.04156 -0.27683 -0.13530 5 2 C 1S 0.00118 -0.01537 -0.11538 -0.14878 0.06307 6 1PX -0.25036 0.19352 -0.13687 0.00349 0.13978 7 1PY 0.17610 0.15827 0.02773 0.27348 0.03248 8 1PZ -0.03691 -0.22174 -0.12657 0.24255 0.03662 9 3 C 1S -0.14615 0.03672 0.15443 0.07451 -0.02418 10 1PX -0.08606 -0.07333 0.19186 -0.06756 -0.32700 11 1PY 0.15640 -0.23866 0.13125 -0.10571 0.12332 12 1PZ -0.03754 -0.07780 0.00180 0.14014 -0.04706 13 4 C 1S -0.03330 -0.10608 -0.17847 -0.05518 0.01192 14 1PX 0.02000 -0.18513 0.07050 -0.20645 -0.07860 15 1PY -0.11696 0.02057 -0.18741 0.01682 -0.23576 16 1PZ 0.02950 -0.15176 0.04172 0.07815 0.08275 17 5 C 1S -0.04952 0.08045 0.19605 0.00038 0.02599 18 1PX -0.01643 0.17599 -0.24384 0.01995 0.00425 19 1PY -0.29214 -0.02307 0.11296 0.09253 0.05151 20 1PZ 0.04993 -0.10066 -0.06230 0.31688 0.05834 21 6 C 1S -0.00894 -0.06712 -0.14928 -0.06418 -0.01162 22 1PX 0.06399 0.16369 -0.00824 0.01526 -0.09702 23 1PY -0.02460 0.03250 0.06260 -0.32752 0.13342 24 1PZ 0.28144 0.16078 0.17330 -0.02171 -0.27050 25 7 H 1S -0.25714 -0.07583 0.17000 0.09514 0.19154 26 8 H 1S -0.15534 -0.11015 -0.12885 -0.19688 0.04786 27 9 H 1S -0.19890 0.01668 0.22289 -0.00941 0.03240 28 10 H 1S -0.18426 -0.16367 -0.16277 -0.07906 0.21226 29 11 O 1S -0.14384 0.06215 0.09030 -0.00956 -0.03558 30 1PX 0.12954 -0.23486 -0.06266 0.33723 0.08889 31 1PY -0.02823 0.27157 -0.08153 -0.01499 0.21990 32 1PZ -0.26984 0.14035 -0.02531 -0.01759 0.09516 33 12 O 1S 0.03672 0.23010 0.08782 0.08797 0.15134 34 1PX -0.01581 -0.20719 -0.08599 -0.06651 -0.18650 35 1PY -0.00492 -0.13536 0.02610 0.13333 -0.02402 36 1PZ -0.07673 -0.00798 -0.12811 -0.09226 -0.04944 37 13 S 1S -0.06028 -0.17655 -0.11830 0.01160 0.01947 38 1PX 0.04078 0.05573 0.04515 0.10716 0.14840 39 1PY 0.01417 -0.23178 0.05824 0.23088 -0.01215 40 1PZ -0.13361 0.12945 -0.13740 -0.10369 0.06194 41 1D 0 0.01136 -0.02152 0.02213 0.01219 -0.00335 42 1D+1 -0.01377 0.00056 -0.01155 -0.01210 -0.00842 43 1D-1 0.02065 -0.01044 -0.01221 -0.00755 -0.01559 44 1D+2 0.00905 -0.03305 -0.02012 0.02769 -0.01298 45 1D-2 -0.00073 -0.02294 0.00269 -0.00118 -0.01943 46 14 C 1S 0.10058 0.01974 -0.06205 0.01614 -0.00056 47 1PX 0.30194 -0.03440 -0.20758 -0.11173 0.36035 48 1PY 0.06351 -0.18011 0.28916 -0.10686 0.01689 49 1PZ 0.07526 -0.02276 -0.11621 0.05769 0.12436 50 15 H 1S 0.23001 -0.08127 -0.01266 -0.09295 0.21523 51 16 H 1S 0.07537 0.10276 -0.26608 0.05706 0.08287 52 17 C 1S 0.04487 0.08478 0.02523 0.02956 0.00248 53 1PX 0.16153 -0.00315 0.26608 -0.08184 0.26345 54 1PY 0.03387 0.27733 0.13851 0.23085 0.07126 55 1PZ 0.06174 -0.06997 0.08248 0.01772 0.13991 56 18 H 1S -0.00319 0.21460 0.03530 0.16858 -0.03122 57 19 H 1S 0.13960 0.02444 0.19683 -0.03166 0.21424 16 17 18 19 20 O O O O O Eigenvalues -- -0.54967 -0.53120 -0.52521 -0.50997 -0.48437 1 1 C 1S 0.01420 0.00072 0.08150 0.00279 0.00236 2 1PX 0.06789 -0.04626 0.08802 0.03942 0.12814 3 1PY 0.05127 0.07589 0.09122 0.33298 -0.02196 4 1PZ -0.11625 -0.12048 0.03713 0.04144 0.16406 5 2 C 1S -0.04496 -0.05492 -0.00840 0.11902 0.00559 6 1PX 0.07237 0.19125 0.02759 0.14905 0.07521 7 1PY -0.10201 -0.27149 0.32611 -0.08018 0.03154 8 1PZ 0.06559 0.09047 -0.09212 0.00030 -0.24282 9 3 C 1S 0.02433 -0.07107 0.01673 -0.04714 0.04971 10 1PX -0.04728 0.02462 -0.18464 0.02961 -0.08275 11 1PY 0.09347 -0.04183 -0.09283 -0.07157 0.05497 12 1PZ -0.10554 0.04052 -0.07993 0.04415 -0.19974 13 4 C 1S 0.00616 0.03097 -0.02991 -0.07497 0.01066 14 1PX -0.16515 0.03463 0.21738 0.00912 0.14972 15 1PY -0.24024 0.02007 0.06167 0.15929 -0.05148 16 1PZ -0.15022 0.07515 0.00534 0.05583 0.04969 17 5 C 1S 0.04117 0.09101 0.00852 -0.00472 -0.10065 18 1PX 0.23250 -0.07883 -0.15557 -0.06455 -0.21642 19 1PY -0.07172 -0.24980 0.30744 0.21285 -0.09120 20 1PZ -0.05052 0.11532 -0.20052 0.07011 0.07563 21 6 C 1S -0.00370 0.02062 -0.05601 0.03252 0.01580 22 1PX 0.19475 0.07440 0.08544 0.09167 -0.08936 23 1PY -0.02275 -0.06133 -0.05586 -0.23785 0.07753 24 1PZ 0.07365 0.26037 0.03320 0.01386 -0.06899 25 7 H 1S 0.01792 0.00731 -0.03191 -0.22355 -0.06349 26 8 H 1S 0.07131 0.21931 -0.24138 0.13888 -0.06035 27 9 H 1S -0.05616 -0.13219 0.27583 0.13304 -0.07668 28 10 H 1S -0.11330 -0.19130 -0.08782 -0.06144 0.10274 29 11 O 1S 0.14169 0.10379 0.07259 0.01400 0.17958 30 1PX 0.02354 -0.06346 0.10263 0.06222 -0.12526 31 1PY -0.28802 -0.08359 0.01607 0.15705 -0.11646 32 1PZ 0.27904 0.33572 0.06546 0.22209 0.26149 33 12 O 1S -0.21669 0.09541 -0.10097 0.11036 0.02542 34 1PX 0.24842 -0.11832 0.11101 -0.22946 -0.01721 35 1PY 0.16167 0.03469 0.17925 0.08180 0.41687 36 1PZ 0.30410 -0.17693 0.17193 0.06594 -0.31763 37 13 S 1S 0.06227 0.00933 -0.01785 0.09098 0.01104 38 1PX -0.25362 0.12926 -0.16149 0.10831 0.05445 39 1PY 0.15044 0.07957 0.11307 0.08544 0.26328 40 1PZ 0.15307 -0.09497 0.09880 0.16709 -0.15246 41 1D 0 -0.01579 0.04264 -0.01996 -0.00329 0.04306 42 1D+1 0.01126 -0.01462 0.02278 -0.01956 0.03161 43 1D-1 0.00042 -0.02169 -0.01187 -0.02806 -0.03550 44 1D+2 0.06879 -0.01440 0.02656 -0.01627 -0.02231 45 1D-2 0.02306 0.01086 -0.02619 -0.02580 -0.05572 46 14 C 1S 0.00009 -0.03816 -0.01383 -0.00880 -0.00260 47 1PX 0.11612 -0.07853 0.09227 0.10882 0.14028 48 1PY 0.09830 -0.24063 -0.24954 0.43836 -0.05501 49 1PZ -0.02871 0.03795 0.04043 -0.03142 -0.07370 50 15 H 1S 0.10666 -0.16091 -0.06048 0.26509 0.03512 51 16 H 1S -0.04267 0.13696 0.18004 -0.28860 0.05417 52 17 C 1S -0.00179 0.02922 0.00647 -0.02508 0.01507 53 1PX 0.15950 0.22984 0.15422 -0.06328 -0.24564 54 1PY 0.27178 -0.24461 -0.29351 -0.08437 0.10778 55 1PZ -0.03764 0.16296 0.05688 0.03268 -0.12253 56 18 H 1S 0.14482 -0.22948 -0.22808 -0.05973 0.16673 57 19 H 1S 0.10272 0.19873 0.11086 -0.03179 -0.20093 21 22 23 24 25 O O O O O Eigenvalues -- -0.47777 -0.47412 -0.45597 -0.43658 -0.41081 1 1 C 1S 0.03809 0.00909 0.02917 0.03595 0.00464 2 1PX 0.03960 -0.05396 -0.15849 0.12586 0.09858 3 1PY -0.26645 0.00069 0.02534 -0.08208 0.07800 4 1PZ -0.07883 -0.21044 0.08248 0.15635 -0.06862 5 2 C 1S -0.02227 0.00351 -0.01182 0.01516 0.00730 6 1PX 0.00282 0.23741 -0.04178 0.04436 -0.03803 7 1PY 0.10927 0.06219 -0.10901 0.17041 -0.16420 8 1PZ 0.09230 0.16044 0.01697 -0.18924 0.04449 9 3 C 1S -0.04502 0.04684 0.06416 -0.00834 -0.02635 10 1PX 0.04194 -0.20536 -0.15160 -0.08818 -0.00890 11 1PY -0.08633 -0.03532 0.28909 -0.16721 0.17855 12 1PZ 0.09759 -0.01714 0.20605 0.33129 0.29757 13 4 C 1S -0.04249 -0.02143 0.01761 -0.02211 0.02314 14 1PX 0.11719 0.14594 0.10802 -0.27415 -0.02934 15 1PY 0.15975 0.02355 -0.16154 0.20894 -0.07988 16 1PZ -0.06043 -0.00885 0.34845 0.31797 0.06099 17 5 C 1S 0.01603 -0.00869 0.01048 0.03211 -0.06064 18 1PX -0.03808 -0.14784 -0.26820 0.09991 0.16455 19 1PY -0.35223 0.02201 0.02852 -0.10939 0.11488 20 1PZ -0.23778 -0.14475 -0.10568 0.08716 -0.24514 21 6 C 1S 0.01918 -0.03707 0.02090 0.02038 0.01187 22 1PX 0.06827 0.04130 -0.11510 -0.03197 0.22486 23 1PY 0.30024 -0.05453 -0.02148 0.13325 -0.00409 24 1PZ 0.22713 0.16519 0.20443 -0.05530 -0.01599 25 7 H 1S 0.22821 0.09937 -0.02100 -0.00180 -0.02875 26 8 H 1S -0.07360 0.03855 0.08111 -0.16966 0.14690 27 9 H 1S -0.16537 0.07841 0.12102 -0.11256 0.08051 28 10 H 1S -0.11604 -0.16399 -0.09857 0.09518 -0.06687 29 11 O 1S -0.03647 0.00317 -0.02061 0.08658 -0.03928 30 1PX 0.35933 0.06021 -0.07336 -0.09698 -0.08240 31 1PY 0.24609 0.01309 -0.05779 -0.15645 0.29650 32 1PZ 0.09402 0.14359 0.09547 0.17992 -0.18363 33 12 O 1S 0.03226 -0.09369 0.02051 -0.05990 -0.02152 34 1PX -0.11548 0.36630 -0.17125 0.19792 0.16287 35 1PY 0.20203 -0.34732 -0.13121 -0.03666 0.46000 36 1PZ 0.16567 -0.31741 0.32145 0.01539 -0.31198 37 13 S 1S 0.07177 -0.14494 0.01672 -0.12878 -0.06829 38 1PX 0.03102 -0.06809 -0.02954 -0.10803 -0.04402 39 1PY 0.08944 -0.22408 -0.02900 -0.00556 -0.06963 40 1PZ 0.14864 -0.24427 0.17284 -0.07139 -0.00858 41 1D 0 -0.00913 0.03320 -0.00585 -0.00144 -0.03438 42 1D+1 -0.00836 0.08122 -0.06262 0.01843 0.12042 43 1D-1 -0.00679 0.01828 -0.00646 -0.00048 -0.01103 44 1D+2 0.03701 0.00386 -0.00042 0.04167 -0.02178 45 1D-2 -0.06674 0.06069 0.03357 0.04146 -0.15685 46 14 C 1S 0.01131 -0.02659 -0.01381 0.01787 -0.00017 47 1PX -0.02568 0.19606 0.00984 -0.08262 -0.10701 48 1PY 0.12306 0.13164 -0.12165 0.16725 0.00599 49 1PZ 0.02246 0.05144 0.25330 0.22799 0.29187 50 15 H 1S 0.05054 0.16611 -0.06192 0.07224 -0.04793 51 16 H 1S -0.08767 -0.05823 0.13916 -0.10174 0.03576 52 17 C 1S 0.03325 0.00825 -0.00306 0.01229 -0.02547 53 1PX -0.14461 -0.14492 -0.24702 -0.08283 0.01109 54 1PY -0.09295 -0.00595 0.17672 -0.05188 0.06953 55 1PZ -0.10691 -0.10712 0.10823 0.36766 0.05461 56 18 H 1S 0.00273 0.05966 0.17614 -0.09253 0.02759 57 19 H 1S -0.11167 -0.12277 -0.15991 0.06285 0.00811 26 27 28 29 30 O O O O V Eigenvalues -- -0.40028 -0.38627 -0.36634 -0.32433 -0.01177 1 1 C 1S 0.07401 -0.00706 0.02544 -0.00422 -0.02499 2 1PX 0.16905 0.54857 0.03736 0.19929 -0.04187 3 1PY 0.04315 0.07749 -0.00537 0.03825 0.00035 4 1PZ 0.22848 -0.27622 0.06864 -0.04221 -0.02477 5 2 C 1S -0.01215 -0.02835 0.01531 -0.01756 -0.03202 6 1PX -0.21298 -0.02834 -0.01297 0.06664 0.09852 7 1PY -0.09013 0.00682 0.07757 -0.08647 -0.03561 8 1PZ -0.14844 0.03004 -0.04705 -0.07834 -0.08936 9 3 C 1S -0.08335 -0.01094 0.02196 -0.03795 -0.00105 10 1PX 0.19910 0.02599 -0.13514 0.03686 0.10047 11 1PY 0.20934 0.04871 0.00801 0.06633 -0.05390 12 1PZ 0.02525 -0.02481 0.35319 0.06184 -0.35682 13 4 C 1S 0.01920 -0.05245 -0.01279 -0.00405 0.01090 14 1PX 0.00465 0.09759 0.12792 0.07458 0.13693 15 1PY -0.08490 0.00811 -0.01548 -0.02616 -0.05385 16 1PZ 0.00524 0.15504 -0.34795 -0.06979 -0.37853 17 5 C 1S -0.03649 -0.00621 -0.01495 0.10612 -0.04916 18 1PX 0.05230 -0.13400 0.00438 -0.21809 0.07285 19 1PY 0.08044 -0.04778 0.00011 -0.06931 0.01770 20 1PZ -0.00203 -0.00678 0.04889 0.32589 -0.10470 21 6 C 1S 0.00329 0.01304 -0.01709 -0.02282 -0.03011 22 1PX 0.06093 0.53381 -0.00426 0.03816 -0.06751 23 1PY 0.02091 0.11869 -0.00776 -0.04636 -0.05239 24 1PZ -0.10754 -0.18211 -0.05849 -0.10299 -0.00770 25 7 H 1S -0.10918 0.02421 -0.01772 -0.03505 -0.00937 26 8 H 1S -0.01527 -0.02389 -0.07696 0.06618 0.01392 27 9 H 1S 0.02886 -0.00413 -0.02489 -0.02934 -0.01765 28 10 H 1S 0.07408 -0.02911 0.03964 0.05223 -0.00569 29 11 O 1S -0.00761 -0.00446 0.00519 0.05329 0.06922 30 1PX 0.52036 -0.03970 -0.11294 0.05393 0.08120 31 1PY 0.18621 -0.20736 -0.22980 0.24872 0.05508 32 1PZ 0.40917 -0.19369 0.07847 0.00692 -0.06009 33 12 O 1S 0.00901 0.02655 0.02101 -0.02248 -0.02506 34 1PX 0.17994 -0.14099 -0.12830 0.08650 -0.09086 35 1PY -0.30227 -0.20955 -0.13542 0.11465 -0.08812 36 1PZ -0.16153 0.00446 -0.08877 0.45299 0.06186 37 13 S 1S 0.04296 0.14374 0.16304 -0.35748 0.06042 38 1PX 0.06355 0.08239 0.05424 -0.01167 -0.01326 39 1PY 0.01311 0.07438 0.10555 -0.15019 0.15553 40 1PZ 0.05497 -0.02463 0.05153 -0.42052 -0.21876 41 1D 0 0.02941 0.02848 0.05019 -0.10046 -0.02108 42 1D+1 0.07152 -0.05820 -0.03225 -0.07743 -0.02999 43 1D-1 0.01158 0.02407 0.01595 -0.08274 0.01504 44 1D+2 0.04905 -0.03823 -0.05180 0.12635 -0.04737 45 1D-2 0.05898 0.06760 0.06127 -0.03566 -0.01046 46 14 C 1S 0.02737 -0.00203 -0.00206 -0.00206 -0.00789 47 1PX -0.11645 0.00922 -0.11414 -0.03838 -0.11778 48 1PY -0.09364 -0.02791 0.08863 0.01049 0.08264 49 1PZ -0.00675 -0.01970 0.48184 0.11341 0.48842 50 15 H 1S -0.12093 -0.01839 0.01444 -0.01700 -0.00017 51 16 H 1S 0.06798 0.02037 -0.00604 0.00907 0.00224 52 17 C 1S -0.02222 0.01386 0.00069 0.00628 -0.00105 53 1PX 0.03143 -0.11170 0.18729 0.05875 -0.18809 54 1PY 0.06356 0.01020 -0.07183 -0.02401 0.06446 55 1PZ -0.00346 0.09705 -0.47572 -0.20450 0.47600 56 18 H 1S 0.03094 0.02913 -0.00672 0.01456 -0.00282 57 19 H 1S 0.00307 -0.05664 0.00254 -0.01804 0.00307 31 32 33 34 35 V V V V V Eigenvalues -- -0.00284 0.01385 0.03074 0.04615 0.05558 1 1 C 1S -0.02308 -0.00347 -0.03771 0.00128 -0.02760 2 1PX 0.20296 -0.44213 -0.27847 0.19949 -0.10013 3 1PY 0.04418 -0.06880 -0.03737 0.03609 -0.00091 4 1PZ -0.13464 0.18133 0.05378 -0.09265 -0.01866 5 2 C 1S -0.04958 -0.04471 0.05251 -0.02620 -0.03270 6 1PX 0.14514 0.06663 -0.14496 0.03484 0.04709 7 1PY -0.06493 -0.05502 0.03115 -0.02234 -0.04215 8 1PZ -0.12979 -0.08204 0.06955 -0.03633 -0.08475 9 3 C 1S -0.02096 0.04441 0.02831 0.00119 0.00344 10 1PX 0.04359 -0.08161 0.03219 0.00672 0.11159 11 1PY 0.00411 -0.03185 -0.09143 -0.00566 -0.09256 12 1PZ -0.07336 0.12256 -0.27083 -0.01691 -0.45453 13 4 C 1S 0.02943 -0.04739 -0.06174 -0.02365 0.02086 14 1PX -0.07239 0.06061 0.09161 0.02451 -0.21676 15 1PY 0.00292 -0.00046 -0.01661 0.01071 0.06020 16 1PZ 0.09376 0.08562 -0.02862 0.05111 0.52205 17 5 C 1S 0.05096 -0.07447 0.14229 -0.11838 -0.08299 18 1PX -0.10480 0.13417 -0.19341 0.18149 0.07522 19 1PY -0.04879 0.03982 -0.07910 0.07796 0.05607 20 1PZ 0.12725 -0.13528 0.27250 -0.23543 -0.11750 21 6 C 1S 0.04562 0.02547 0.00669 0.00330 0.03083 22 1PX -0.25570 0.40363 0.32432 -0.26230 0.05572 23 1PY -0.00500 0.08954 0.07636 -0.03984 0.05421 24 1PZ 0.16423 -0.15112 -0.12977 0.11477 0.00812 25 7 H 1S 0.00106 -0.00289 0.02405 -0.00634 0.00649 26 8 H 1S 0.06096 0.03812 -0.00890 -0.03113 -0.00886 27 9 H 1S -0.02727 -0.03027 0.02483 0.02624 0.00866 28 10 H 1S -0.00876 -0.02449 0.01270 -0.02068 -0.03236 29 11 O 1S 0.14735 0.09740 -0.08214 -0.03765 0.01748 30 1PX -0.04786 -0.10418 -0.08338 -0.01064 0.12871 31 1PY 0.23254 0.15003 -0.06078 -0.21894 -0.04347 32 1PZ -0.30107 -0.04449 0.03757 -0.01465 -0.01366 33 12 O 1S 0.05330 0.04500 0.10632 0.14524 -0.04518 34 1PX 0.25498 0.08845 0.27794 0.19972 -0.12491 35 1PY -0.21338 -0.18905 0.11455 0.08900 0.01605 36 1PZ -0.06515 0.14641 -0.04484 0.19472 -0.00083 37 13 S 1S -0.16495 -0.03674 -0.14569 0.02008 0.08279 38 1PX -0.06384 0.19234 0.23794 0.67720 -0.08111 39 1PY 0.49939 0.46099 -0.15657 -0.05367 -0.08979 40 1PZ 0.36726 -0.24826 0.42381 -0.07525 -0.14275 41 1D 0 -0.04336 -0.13762 0.01691 -0.11569 0.01193 42 1D+1 0.07416 0.05953 0.08611 0.18928 -0.03485 43 1D-1 0.06067 0.02312 -0.02778 0.06101 0.01526 44 1D+2 -0.00311 0.00099 0.18141 0.24833 -0.03760 45 1D-2 0.02189 0.01820 0.06697 0.08915 -0.02231 46 14 C 1S -0.00316 -0.01593 0.00037 -0.00367 0.00171 47 1PX -0.02365 0.05422 -0.06417 0.00182 -0.09466 48 1PY 0.01783 -0.02633 0.04101 0.00054 0.05972 49 1PZ 0.09255 -0.12494 0.24566 0.01641 0.34457 50 15 H 1S -0.00203 0.01675 0.00836 -0.00014 0.00494 51 16 H 1S -0.00022 -0.00641 -0.00341 -0.00015 -0.00383 52 17 C 1S -0.00173 0.00200 0.02820 -0.01005 -0.00689 53 1PX 0.04875 0.02137 -0.04371 0.02003 0.15652 54 1PY -0.01313 -0.01067 -0.02561 0.00508 -0.04505 55 1PZ -0.11968 -0.05984 0.04994 -0.02755 -0.38404 56 18 H 1S 0.00124 0.00689 0.00599 0.00123 0.00071 57 19 H 1S 0.00553 -0.01547 -0.01924 -0.00459 0.00536 36 37 38 39 40 V V V V V Eigenvalues -- 0.11179 0.11456 0.12666 0.13099 0.13533 1 1 C 1S 0.05604 -0.00717 -0.12603 0.11516 0.16819 2 1PX -0.00790 0.09871 -0.20485 0.01361 0.10479 3 1PY -0.01179 0.07920 0.02067 -0.00500 -0.07827 4 1PZ 0.18083 -0.05734 -0.21572 0.22780 0.35316 5 2 C 1S 0.03281 0.24720 0.31366 -0.27068 -0.01495 6 1PX 0.44486 -0.30958 0.25580 0.20552 0.28038 7 1PY 0.16170 0.31366 0.25648 -0.11308 0.15210 8 1PZ 0.09616 0.35232 -0.29201 0.05267 0.42578 9 3 C 1S -0.12561 0.00819 -0.12067 0.23741 -0.27800 10 1PX 0.27381 0.06284 0.17551 -0.15385 0.25554 11 1PY 0.18572 0.24271 0.44528 0.28010 -0.07252 12 1PZ 0.04213 -0.17260 0.03434 -0.05947 0.00083 13 4 C 1S -0.15542 -0.09936 -0.03322 -0.04507 0.31846 14 1PX 0.37641 -0.05506 -0.16365 -0.30726 -0.19342 15 1PY 0.01058 0.19578 0.20207 0.31955 -0.19178 16 1PZ 0.12692 -0.00346 -0.06269 -0.21599 -0.01083 17 5 C 1S 0.08273 -0.07434 0.09913 -0.20720 -0.10538 18 1PX 0.36773 0.05380 -0.13498 -0.23673 -0.27873 19 1PY 0.13829 0.14524 -0.17511 0.24662 -0.10492 20 1PZ 0.29182 0.05350 -0.19652 0.06936 -0.18181 21 6 C 1S 0.10539 0.05229 -0.13107 0.13579 -0.07302 22 1PX 0.03867 -0.05862 0.00542 0.10684 0.05888 23 1PY 0.14701 0.15157 -0.13160 0.18811 -0.15219 24 1PZ 0.17159 0.11855 -0.22124 0.13181 -0.08059 25 7 H 1S 0.08917 0.11223 -0.02566 0.04045 0.00205 26 8 H 1S -0.02957 0.11977 0.02199 0.05611 -0.05921 27 9 H 1S 0.02555 -0.09558 -0.03187 -0.15723 0.05393 28 10 H 1S 0.08820 -0.00054 -0.08890 0.01265 0.07294 29 11 O 1S 0.03332 -0.10319 0.03678 0.03183 -0.02141 30 1PX 0.04940 -0.33040 0.02949 0.12373 -0.10901 31 1PY -0.07518 0.13356 -0.07012 -0.06432 -0.00334 32 1PZ -0.10912 0.27511 -0.02529 -0.14007 -0.01263 33 12 O 1S -0.00892 0.00550 0.00793 0.00486 0.01637 34 1PX -0.01070 0.01810 0.01116 -0.00509 0.02537 35 1PY 0.03641 -0.07232 0.02315 0.03823 -0.01467 36 1PZ -0.03674 0.04769 -0.00058 0.00092 0.03052 37 13 S 1S 0.01923 -0.05453 0.00861 0.01965 -0.01860 38 1PX -0.03403 0.00388 0.03007 0.04281 0.05620 39 1PY -0.07331 0.18509 -0.02912 -0.09159 0.04892 40 1PZ 0.03188 -0.11772 0.03746 0.02798 0.00170 41 1D 0 0.00315 -0.12954 0.06938 0.03742 -0.01698 42 1D+1 -0.06168 0.06539 -0.00965 0.00886 0.06010 43 1D-1 0.02585 -0.09471 0.03492 0.02529 0.00849 44 1D+2 0.01984 -0.11913 0.04593 0.03995 -0.02721 45 1D-2 0.04957 -0.05528 0.04447 0.04971 -0.01753 46 14 C 1S -0.05810 0.02834 0.03643 -0.02626 0.02784 47 1PX 0.11387 -0.04981 -0.00725 -0.01170 0.00129 48 1PY 0.00787 0.05929 0.07763 0.03495 -0.00665 49 1PZ 0.02919 0.05154 -0.04534 -0.02314 0.03867 50 15 H 1S -0.09119 -0.06682 -0.13931 -0.00240 -0.03403 51 16 H 1S 0.03919 0.07531 0.11131 0.09561 -0.06060 52 17 C 1S -0.04359 -0.01579 -0.01444 -0.00969 -0.04344 53 1PX 0.07846 0.01990 0.00604 -0.05708 0.00893 54 1PY 0.05179 0.04543 0.05122 0.07879 0.00276 55 1PZ 0.03590 -0.02146 -0.01754 -0.00813 -0.01588 56 18 H 1S 0.05255 -0.05468 -0.06433 -0.15137 0.04716 57 19 H 1S -0.11005 0.01561 0.03843 0.12653 0.05398 41 42 43 44 45 V V V V V Eigenvalues -- 0.14640 0.18445 0.18839 0.19456 0.19811 1 1 C 1S -0.08931 0.24003 -0.24044 0.00264 -0.09582 2 1PX -0.14725 -0.06171 0.02542 0.00818 0.00480 3 1PY 0.15917 0.33916 -0.12284 -0.03478 -0.00637 4 1PZ -0.22330 0.00757 0.04433 0.01642 -0.01833 5 2 C 1S 0.19975 -0.31494 -0.03481 -0.09613 -0.05739 6 1PX 0.01624 -0.02889 0.00965 -0.03295 -0.12301 7 1PY 0.05619 0.32082 0.11941 0.06619 0.12449 8 1PZ -0.22972 -0.07177 -0.09268 -0.01576 -0.09635 9 3 C 1S -0.25900 -0.06781 -0.19948 -0.13988 0.33979 10 1PX 0.10207 -0.02243 -0.17531 -0.22409 0.36327 11 1PY -0.16198 -0.05191 0.09128 -0.02412 -0.11506 12 1PZ 0.12713 0.00981 -0.04120 -0.06423 0.12385 13 4 C 1S 0.34175 -0.07087 -0.11756 0.36090 0.13243 14 1PX -0.04442 -0.02412 -0.11285 0.28094 -0.01199 15 1PY -0.21446 -0.12908 -0.10971 0.37161 0.12835 16 1PZ -0.07046 0.01392 -0.05321 0.06025 -0.02515 17 5 C 1S -0.26846 0.05022 -0.34735 -0.00847 -0.18231 18 1PX -0.18451 0.01920 0.08368 -0.01157 -0.00954 19 1PY 0.31809 -0.02649 -0.21316 -0.10029 -0.16898 20 1PZ 0.13498 -0.05774 0.17755 -0.00892 0.06932 21 6 C 1S 0.16396 -0.33559 0.14748 -0.03363 0.03722 22 1PX 0.03139 -0.08737 0.10555 0.02519 0.02746 23 1PY 0.38386 0.25043 -0.09267 -0.05013 -0.01020 24 1PZ 0.13886 -0.10027 0.18973 0.00615 0.03104 25 7 H 1S 0.11521 0.07697 0.13109 -0.02520 0.06159 26 8 H 1S -0.05553 0.54846 0.14129 0.13319 0.19332 27 9 H 1S -0.10709 -0.03726 0.53080 0.08790 0.28855 28 10 H 1S -0.12882 0.09612 0.10023 0.05236 0.00334 29 11 O 1S 0.00892 0.00733 0.00601 0.00193 -0.00511 30 1PX 0.03092 0.02549 0.00754 -0.00001 0.00413 31 1PY -0.03307 -0.01876 -0.02369 0.01256 0.00268 32 1PZ 0.01461 -0.02667 0.01305 -0.00450 0.02896 33 12 O 1S -0.00167 -0.00048 -0.00528 0.00363 -0.00044 34 1PX -0.01614 -0.00245 -0.01469 0.00708 -0.00757 35 1PY 0.01787 0.03270 0.00142 0.01586 0.00099 36 1PZ 0.01054 -0.00338 0.00474 0.00947 0.02106 37 13 S 1S 0.01122 0.00326 0.00112 -0.00777 -0.00495 38 1PX 0.02141 -0.00046 -0.00350 0.00340 0.00357 39 1PY -0.04690 -0.01683 0.00233 0.00188 0.00210 40 1PZ -0.02333 0.00213 -0.02682 0.00409 -0.01611 41 1D 0 0.00140 0.08232 -0.01860 0.07855 0.05351 42 1D+1 0.02664 -0.06187 -0.01084 -0.01326 0.04312 43 1D-1 -0.03161 0.08675 0.12060 0.06311 0.09585 44 1D+2 -0.00162 0.04478 0.00961 0.00189 -0.01153 45 1D-2 0.04259 0.10761 -0.01466 0.05299 -0.02230 46 14 C 1S 0.06634 0.01005 0.11662 0.09243 -0.18675 47 1PX -0.03916 -0.05362 -0.24299 -0.25978 0.45399 48 1PY -0.03330 -0.00771 0.09599 -0.02473 -0.18234 49 1PZ -0.03605 -0.01645 -0.08825 -0.06016 0.14792 50 15 H 1S 0.00646 0.04245 0.02098 0.15495 -0.07358 51 16 H 1S -0.09251 -0.02022 0.07881 -0.02881 -0.17103 52 17 C 1S -0.08635 0.05867 0.05308 -0.22510 -0.06841 53 1PX 0.02938 -0.04209 -0.13368 0.31954 -0.03690 54 1PY 0.05026 -0.13186 -0.15340 0.45346 0.20796 55 1PZ 0.04189 -0.00185 -0.02582 0.07272 -0.04021 56 18 H 1S 0.06509 0.06702 0.02338 -0.10130 -0.17055 57 19 H 1S 0.03637 -0.01559 0.09189 -0.14742 0.12282 46 47 48 49 50 V V V V V Eigenvalues -- 0.20263 0.20499 0.20581 0.20900 0.21126 1 1 C 1S -0.17056 0.09492 0.01168 0.18382 -0.11748 2 1PX 0.06670 -0.06459 -0.02137 -0.01339 -0.02596 3 1PY -0.26146 0.23466 0.07340 0.15127 0.02140 4 1PZ 0.03508 -0.05890 -0.01876 -0.00928 -0.07006 5 2 C 1S -0.04188 0.09876 0.12076 0.07063 0.05157 6 1PX -0.08202 0.02140 0.05910 -0.00837 -0.05504 7 1PY 0.13410 -0.20167 -0.04784 -0.17463 -0.04891 8 1PZ -0.03199 0.03893 0.04458 0.13758 -0.05893 9 3 C 1S 0.00335 0.02582 -0.07182 0.02174 0.00361 10 1PX 0.02592 -0.03683 0.01924 -0.02661 -0.00110 11 1PY -0.03205 -0.00480 0.13193 -0.04723 -0.07796 12 1PZ 0.00596 -0.00533 -0.02264 -0.01447 0.02085 13 4 C 1S -0.02315 -0.00632 -0.10361 0.02889 0.06262 14 1PX -0.02162 -0.00470 0.06922 0.00746 -0.00876 15 1PY -0.05917 0.03022 -0.06224 0.01856 -0.03165 16 1PZ 0.00526 -0.00816 0.04580 0.00079 0.01676 17 5 C 1S 0.09290 -0.00363 0.08048 -0.13604 0.00249 18 1PX -0.02974 -0.01526 0.06353 0.07115 -0.04300 19 1PY 0.17223 -0.09408 0.00838 -0.16421 0.07994 20 1PZ -0.03433 0.08178 -0.00815 0.01944 -0.13134 21 6 C 1S 0.21513 -0.27340 -0.10232 -0.01733 -0.27310 22 1PX 0.05956 0.03266 0.00517 -0.13333 0.18624 23 1PY -0.21775 0.13898 0.00780 0.21045 -0.14718 24 1PZ 0.05401 0.08015 0.03267 -0.19344 0.38428 25 7 H 1S -0.04995 0.07439 0.03907 -0.02661 0.06531 26 8 H 1S 0.16282 -0.23454 -0.13476 -0.20136 -0.04213 27 9 H 1S -0.21372 0.08681 -0.04873 0.24028 -0.10914 28 10 H 1S -0.04625 0.24979 0.10356 -0.23413 0.58932 29 11 O 1S 0.00431 0.00028 0.00444 0.00763 0.00721 30 1PX -0.01882 0.00975 -0.02222 -0.04352 -0.00685 31 1PY 0.10514 0.00822 0.04208 0.13147 0.04544 32 1PZ 0.01954 0.01713 0.00946 0.01300 0.00523 33 12 O 1S 0.01313 0.00449 0.00530 0.01024 0.00277 34 1PX 0.00843 -0.02721 0.01126 0.04280 0.02301 35 1PY 0.13789 0.00593 0.04336 0.11256 0.03274 36 1PZ 0.09107 0.14097 0.01873 -0.03578 -0.05688 37 13 S 1S -0.03842 -0.02571 -0.01523 -0.02906 0.00298 38 1PX 0.00575 0.00604 -0.00154 -0.00374 0.00598 39 1PY -0.01848 -0.01791 0.00492 0.02816 0.02259 40 1PZ -0.04613 -0.04313 -0.01069 -0.01561 0.00810 41 1D 0 0.30745 0.25851 0.05390 -0.05479 -0.08838 42 1D+1 0.14230 0.47676 0.00317 -0.31366 -0.26766 43 1D-1 0.30384 0.38811 0.09171 0.07756 -0.16477 44 1D+2 -0.27303 -0.28901 -0.09284 -0.06986 0.09377 45 1D-2 0.53157 -0.14462 0.17748 0.56761 0.24998 46 14 C 1S 0.00737 0.00980 -0.03404 -0.02389 0.05906 47 1PX 0.03607 0.03620 -0.22161 0.03965 0.10773 48 1PY -0.00324 0.13164 -0.40101 0.19117 0.14185 49 1PZ 0.01275 -0.01459 0.01291 -0.01796 0.00171 50 15 H 1S -0.02570 -0.11382 0.41641 -0.13225 -0.20120 51 16 H 1S -0.02389 0.11360 -0.28274 0.18536 0.05910 52 17 C 1S 0.01957 0.02373 -0.01223 -0.00738 0.03674 53 1PX 0.05347 0.04806 -0.34316 -0.03829 -0.03017 54 1PY -0.10934 0.00230 0.12968 0.07068 0.08401 55 1PZ 0.03171 0.01798 -0.15707 -0.02334 -0.02868 56 18 H 1S 0.11455 -0.00103 -0.25650 -0.08070 -0.10939 57 19 H 1S -0.07839 -0.06123 0.35350 0.05599 0.02470 51 52 53 54 55 V V V V V Eigenvalues -- 0.21382 0.21589 0.21767 0.22627 0.22681 1 1 C 1S 0.07939 0.01721 -0.38070 0.01198 -0.03161 2 1PX 0.00331 0.01319 0.08565 -0.01493 0.00422 3 1PY -0.17627 -0.01408 0.32514 -0.03435 -0.02156 4 1PZ -0.05635 0.03414 0.30266 -0.04011 -0.00144 5 2 C 1S -0.08016 -0.04154 -0.03115 0.02733 0.02211 6 1PX -0.02366 0.02629 -0.02281 0.01816 -0.03139 7 1PY 0.11213 0.00279 -0.06169 0.04207 0.01727 8 1PZ -0.02660 0.01515 -0.02528 -0.02298 -0.00048 9 3 C 1S -0.10795 -0.10930 -0.00240 0.01716 0.00272 10 1PX 0.00402 -0.15446 -0.01049 0.16357 0.02655 11 1PY -0.17765 0.01865 -0.07764 -0.01504 -0.01998 12 1PZ 0.02905 -0.04332 0.01886 0.05298 0.00886 13 4 C 1S 0.06221 -0.06245 0.02538 -0.01762 0.02432 14 1PX 0.16383 0.00048 0.05531 -0.13605 -0.00051 15 1PY -0.14471 -0.13335 -0.03143 -0.14199 -0.01567 16 1PZ 0.07991 0.01183 0.03578 -0.03613 -0.00895 17 5 C 1S 0.09617 0.02879 0.11823 -0.06390 0.07352 18 1PX 0.03034 0.02366 -0.00393 -0.03571 -0.08433 19 1PY 0.07901 0.03061 0.02647 -0.00419 0.08452 20 1PZ 0.02980 0.02268 -0.07788 0.00826 -0.00491 21 6 C 1S 0.08067 0.06511 0.05980 -0.00077 0.01613 22 1PX -0.00584 -0.03664 -0.04723 0.01784 0.02070 23 1PY -0.01569 0.01661 -0.15435 0.01421 -0.03287 24 1PZ -0.01435 -0.06944 -0.15018 0.04152 0.00493 25 7 H 1S -0.22085 -0.00565 0.67018 -0.05093 0.00653 26 8 H 1S 0.13268 0.03221 -0.02688 0.00275 -0.00124 27 9 H 1S -0.09929 -0.01275 -0.10842 0.05049 -0.11719 28 10 H 1S -0.06335 -0.11329 -0.14065 0.03169 0.00652 29 11 O 1S -0.00617 0.00101 0.00537 -0.00230 -0.01536 30 1PX 0.00886 0.00709 0.00613 0.01477 -0.00166 31 1PY -0.03530 -0.01307 0.01137 -0.01780 -0.02821 32 1PZ -0.00584 -0.00857 -0.00658 -0.00315 0.08553 33 12 O 1S -0.00259 -0.00161 0.00067 -0.00232 0.00477 34 1PX -0.01413 -0.00550 0.00171 -0.00883 0.03464 35 1PY -0.02521 -0.00467 -0.00854 0.00902 0.02211 36 1PZ 0.02388 0.00535 0.00197 0.00037 -0.07230 37 13 S 1S 0.00496 0.00184 0.00041 0.00513 -0.00454 38 1PX -0.00341 -0.00419 -0.00250 -0.00004 0.01028 39 1PY -0.01475 -0.00722 0.00919 -0.01203 -0.04187 40 1PZ 0.00185 0.00000 0.00547 0.00180 0.02656 41 1D 0 0.06617 0.00313 0.09658 -0.09758 -0.44732 42 1D+1 0.13964 0.03661 -0.01028 0.06583 -0.34352 43 1D-1 0.00338 0.04262 -0.02323 -0.09950 0.75743 44 1D+2 -0.01308 -0.01071 0.05523 -0.07922 0.01266 45 1D-2 -0.14887 -0.04470 -0.02924 0.07085 -0.20702 46 14 C 1S -0.13682 0.45935 -0.08514 -0.35164 -0.04626 47 1PX -0.03623 0.11271 -0.02073 -0.12403 -0.00547 48 1PY 0.33788 -0.01731 0.10357 -0.02686 0.00668 49 1PZ -0.06836 0.03348 -0.02624 -0.02953 -0.00226 50 15 H 1S -0.10074 -0.36223 0.01202 0.35202 0.03170 51 16 H 1S 0.39818 -0.36115 0.15296 0.23645 0.03675 52 17 C 1S -0.03549 0.38005 0.03078 0.45656 0.02124 53 1PX -0.30745 -0.03782 -0.03557 0.14657 0.01238 54 1PY 0.23011 0.19462 0.08446 0.10342 0.01762 55 1PZ -0.15190 -0.04247 -0.02836 0.04256 0.00642 56 18 H 1S -0.29316 -0.44174 -0.10149 -0.32595 -0.01854 57 19 H 1S 0.34340 -0.18681 0.01631 -0.45186 -0.02788 56 57 V V Eigenvalues -- 0.23121 0.26577 1 1 C 1S 0.04562 0.00351 2 1PX 0.00390 0.00344 3 1PY -0.04026 0.00244 4 1PZ -0.03636 0.00119 5 2 C 1S 0.09116 0.02852 6 1PX -0.04072 -0.02289 7 1PY -0.02129 -0.00587 8 1PZ 0.09746 0.03765 9 3 C 1S 0.00337 0.00327 10 1PX 0.03634 -0.00149 11 1PY 0.00817 -0.00028 12 1PZ -0.00487 -0.00220 13 4 C 1S -0.01590 0.00278 14 1PX -0.04884 0.01084 15 1PY -0.03937 0.00546 16 1PZ -0.00444 -0.00211 17 5 C 1S -0.08657 0.03897 18 1PX 0.04891 -0.02996 19 1PY 0.07817 -0.01710 20 1PZ -0.03735 0.03101 21 6 C 1S 0.02554 -0.00624 22 1PX 0.00313 0.00272 23 1PY 0.03912 -0.00458 24 1PZ 0.03866 -0.00705 25 7 H 1S -0.07168 0.00051 26 8 H 1S -0.07238 -0.01470 27 9 H 1S 0.00354 -0.00764 28 10 H 1S 0.00231 0.00073 29 11 O 1S 0.01364 0.01775 30 1PX -0.14013 -0.06749 31 1PY 0.12191 0.08060 32 1PZ 0.02633 -0.00579 33 12 O 1S 0.00590 -0.13303 34 1PX 0.01915 -0.32360 35 1PY -0.04815 -0.02164 36 1PZ 0.01476 -0.11334 37 13 S 1S -0.02002 0.06842 38 1PX 0.01025 -0.24330 39 1PY 0.10695 0.02094 40 1PZ -0.06431 -0.05241 41 1D 0 0.66736 -0.23958 42 1D+1 -0.31295 0.47020 43 1D-1 0.19615 0.14665 44 1D+2 0.49911 0.63222 45 1D-2 -0.17603 0.28104 46 14 C 1S -0.05050 0.00020 47 1PX -0.01812 0.00056 48 1PY -0.01132 -0.00036 49 1PZ 0.00084 0.00055 50 15 H 1S 0.05347 -0.00045 51 16 H 1S 0.02916 -0.00003 52 17 C 1S 0.08374 -0.00602 53 1PX 0.02059 -0.00094 54 1PY -0.00741 0.00413 55 1PZ 0.00575 0.00042 56 18 H 1S -0.04241 0.00129 57 19 H 1S -0.07497 0.00364 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12567 2 1PX 0.00469 1.05465 3 1PY -0.06762 0.00945 1.05702 4 1PZ -0.02253 -0.01575 0.03820 1.03202 5 2 C 1S 0.23692 0.16039 -0.02701 0.42247 1.09979 6 1PX -0.18614 0.05189 0.03808 -0.32026 0.07295 7 1PY 0.03283 0.01512 0.07667 0.04254 -0.08128 8 1PZ -0.42252 -0.32582 0.06325 -0.54916 -0.02845 9 3 C 1S -0.01027 -0.00802 -0.00095 -0.02251 0.23891 10 1PX 0.01051 0.00905 -0.00131 0.03102 -0.31637 11 1PY 0.01077 0.00385 0.00464 0.02850 -0.29459 12 1PZ -0.00392 -0.03845 -0.01711 -0.00013 -0.03123 13 4 C 1S -0.01418 -0.04685 -0.01510 0.01160 -0.01071 14 1PX 0.00679 0.06681 0.01979 -0.03074 -0.00736 15 1PY 0.00737 0.00141 0.00002 0.00719 0.01281 16 1PZ 0.00664 0.03541 0.00588 -0.00362 -0.00163 17 5 C 1S -0.00168 0.01350 -0.01250 -0.00525 -0.03836 18 1PX -0.00340 -0.04527 -0.00016 0.01624 0.01140 19 1PY 0.01250 -0.02809 0.02758 -0.00864 0.02398 20 1PZ 0.00144 0.03636 0.02980 0.00219 -0.01636 21 6 C 1S 0.31990 -0.13697 0.46605 -0.14808 0.00278 22 1PX 0.14463 0.75507 0.29642 -0.34683 -0.01996 23 1PY -0.46524 0.31280 -0.47359 0.16603 0.00090 24 1PZ 0.14008 -0.34902 0.12585 0.19211 0.00157 25 7 H 1S 0.58225 -0.07635 -0.65407 -0.42828 -0.02254 26 8 H 1S -0.01741 -0.01001 0.00147 -0.02433 0.55340 27 9 H 1S 0.03712 -0.01972 0.04223 -0.00990 0.01365 28 10 H 1S -0.01675 0.00322 -0.02113 0.00601 0.04402 29 11 O 1S 0.01266 0.04688 -0.00334 0.00375 0.07330 30 1PX 0.02746 0.02911 -0.01254 0.01904 0.25757 31 1PY 0.00620 0.01432 -0.00162 0.00768 -0.07437 32 1PZ 0.05746 0.04311 -0.00319 0.07244 -0.26830 33 12 O 1S 0.00253 0.00657 0.00043 0.00405 0.00097 34 1PX 0.01216 0.00816 -0.00088 0.02326 -0.00615 35 1PY -0.00655 -0.02980 -0.00006 -0.00083 -0.01000 36 1PZ -0.00283 0.04730 0.00378 -0.02079 0.00181 37 13 S 1S -0.00637 -0.01100 -0.00019 -0.00806 0.04194 38 1PX -0.00099 0.04761 0.00439 -0.01052 0.02356 39 1PY 0.01604 0.06075 -0.00178 0.00298 -0.02528 40 1PZ 0.01663 -0.11676 -0.01623 0.07278 0.02066 41 1D 0 0.00390 -0.01272 -0.00331 0.00994 -0.00118 42 1D+1 0.00826 -0.02024 -0.00139 0.01921 0.00126 43 1D-1 -0.00085 -0.01744 -0.00116 0.00206 0.01525 44 1D+2 0.00552 0.02280 -0.00295 0.00658 0.00041 45 1D-2 0.00477 0.01839 0.00122 0.00154 -0.00454 46 14 C 1S 0.01440 0.00189 -0.00132 0.02534 -0.01894 47 1PX -0.02772 -0.01059 0.00380 -0.04499 0.02337 48 1PY 0.00821 0.01066 0.00043 0.01116 0.02536 49 1PZ 0.03540 0.04753 -0.00021 0.04366 0.01478 50 15 H 1S -0.00623 -0.00204 -0.00009 -0.01273 0.05511 51 16 H 1S 0.00345 0.00285 0.00110 0.00529 -0.02043 52 17 C 1S 0.00212 0.00947 0.00141 -0.00267 0.01734 53 1PX -0.00359 -0.01772 -0.00367 0.00714 -0.00971 54 1PY -0.00390 -0.00847 -0.00298 0.00226 -0.02271 55 1PZ 0.00258 0.00864 0.00239 -0.00634 -0.00452 56 18 H 1S -0.00068 0.00491 0.00069 -0.00236 -0.00706 57 19 H 1S -0.00136 -0.01437 -0.00302 0.00459 0.00444 6 7 8 9 10 6 1PX 0.84774 7 1PY 0.00534 1.01803 8 1PZ 0.08971 -0.06507 0.87280 9 3 C 1S 0.33696 0.32424 0.04978 1.11193 10 1PX -0.31496 -0.37884 -0.07598 -0.03103 0.97882 11 1PY -0.39335 -0.27533 -0.04535 -0.00959 0.00665 12 1PZ -0.06516 -0.03127 0.12648 -0.00466 -0.00491 13 4 C 1S -0.02097 -0.01962 0.00449 0.27775 -0.13608 14 1PX -0.00219 -0.02468 0.00126 0.14863 0.04301 15 1PY 0.03403 0.02146 -0.00286 -0.43125 0.18390 16 1PZ -0.00857 -0.00842 0.00082 0.11305 -0.08603 17 5 C 1S 0.02295 -0.01806 -0.00214 -0.01538 0.00610 18 1PX -0.06310 0.00177 0.02748 -0.02556 0.00925 19 1PY -0.01856 -0.00530 -0.01478 0.01056 0.00846 20 1PZ 0.03310 -0.01877 -0.07056 -0.01686 0.00852 21 6 C 1S -0.00703 -0.00202 0.00757 -0.01611 0.01014 22 1PX 0.01726 -0.01296 -0.00589 -0.04308 0.05006 23 1PY -0.00750 0.00495 -0.02736 -0.00911 0.00507 24 1PZ -0.01502 0.02485 0.02544 0.00750 -0.01677 25 7 H 1S 0.01351 -0.00778 0.01401 0.02799 -0.03335 26 8 H 1S 0.20265 -0.74211 0.23275 -0.01916 0.02810 27 9 H 1S -0.00261 0.00373 -0.00196 0.03913 -0.01769 28 10 H 1S -0.02581 0.00415 -0.07638 0.00324 -0.00169 29 11 O 1S -0.20474 0.08868 0.18067 0.00532 -0.00008 30 1PX -0.29295 0.20009 0.40286 -0.06072 0.04772 31 1PY 0.15024 0.07053 -0.11241 -0.04809 0.03772 32 1PZ 0.47732 -0.19230 -0.26521 -0.00504 -0.00095 33 12 O 1S 0.00137 0.00105 -0.00268 -0.00326 0.00319 34 1PX 0.00609 0.00781 -0.00548 -0.00512 0.00621 35 1PY 0.05360 -0.03458 -0.04190 0.00189 -0.00615 36 1PZ 0.00315 0.00280 -0.00182 -0.00779 0.01164 37 13 S 1S -0.06778 0.01533 0.06433 0.00178 -0.00600 38 1PX -0.01467 0.00137 0.01182 -0.01725 0.01536 39 1PY -0.05646 0.05012 0.01888 0.00102 0.01170 40 1PZ -0.03356 0.00939 0.02640 0.01301 -0.02064 41 1D 0 -0.00546 0.00404 0.00791 0.00576 -0.00620 42 1D+1 0.00412 -0.00346 -0.00264 -0.00175 0.00181 43 1D-1 -0.04434 0.02360 0.03100 0.00291 -0.00253 44 1D+2 -0.00396 0.00405 0.00603 -0.01354 0.01418 45 1D-2 -0.01360 0.00845 0.00582 0.00586 -0.00404 46 14 C 1S -0.01093 0.00046 -0.00846 0.33624 0.45984 47 1PX 0.02331 0.02681 0.00482 -0.48886 -0.43535 48 1PY 0.00206 0.00750 0.00318 0.13388 0.13735 49 1PZ -0.02160 0.01917 0.00706 -0.14901 -0.39485 50 15 H 1S 0.06086 0.05156 0.01281 -0.00488 -0.00607 51 16 H 1S -0.01916 -0.01934 -0.00373 -0.00945 -0.01555 52 17 C 1S 0.02681 0.02393 0.00142 -0.01140 0.00102 53 1PX -0.01348 -0.01321 -0.00187 -0.00564 0.00200 54 1PY -0.03582 -0.02729 -0.00172 0.02809 -0.01833 55 1PZ -0.01604 -0.00806 0.00150 -0.00607 0.00406 56 18 H 1S -0.01064 -0.01044 0.00018 0.05341 -0.01877 57 19 H 1S 0.00354 0.00587 0.00056 -0.01596 0.00504 11 12 13 14 15 11 1PY 0.97447 12 1PZ 0.00729 0.98227 13 4 C 1S 0.43727 -0.11296 1.08863 14 1PX 0.23046 -0.10217 0.00445 0.92471 15 1PY -0.54461 0.17637 -0.01120 0.00392 0.94864 16 1PZ 0.19410 0.17762 0.00702 -0.01580 0.00065 17 5 C 1S -0.01784 0.00279 0.24106 -0.40826 0.01189 18 1PX -0.04302 0.00993 0.44728 -0.57688 0.02072 19 1PY 0.01571 0.00348 -0.00806 0.00231 0.08380 20 1PZ -0.01885 -0.00191 0.16442 -0.28113 0.01476 21 6 C 1S -0.00154 0.00816 -0.00168 -0.00038 -0.00064 22 1PX 0.04698 0.00541 0.00536 -0.00661 -0.01922 23 1PY -0.00173 0.01104 0.00119 0.00214 -0.00171 24 1PZ -0.02291 0.00589 -0.00996 0.01958 -0.00263 25 7 H 1S -0.02786 0.00350 0.00622 -0.00452 -0.00406 26 8 H 1S 0.01825 0.00938 0.03831 0.01637 -0.04897 27 9 H 1S 0.05000 -0.00895 -0.00098 0.00404 0.00956 28 10 H 1S 0.00035 -0.00541 0.02685 -0.04008 0.00042 29 11 O 1S -0.01560 -0.01923 -0.00708 0.00453 0.00564 30 1PX 0.05990 0.02886 -0.01557 0.02187 0.00114 31 1PY 0.04723 0.02126 -0.01051 0.00803 0.00080 32 1PZ 0.01058 0.01011 0.01696 -0.01027 -0.01207 33 12 O 1S 0.00621 0.00349 0.01127 -0.01786 -0.00168 34 1PX 0.01230 0.00586 0.03128 -0.04315 -0.00160 35 1PY -0.00251 0.00521 0.01222 -0.01126 -0.00607 36 1PZ 0.00821 -0.00383 0.00105 -0.00561 -0.00167 37 13 S 1S -0.00423 0.00172 -0.01125 0.01546 0.00023 38 1PX 0.02425 0.01140 0.02909 -0.04933 -0.00946 39 1PY -0.00268 -0.02056 -0.00542 -0.00172 0.01102 40 1PZ 0.00125 0.01848 0.00755 -0.01661 0.00038 41 1D 0 -0.00614 -0.00339 -0.01338 0.02201 0.00070 42 1D+1 0.01015 0.00599 0.00640 -0.00151 -0.00096 43 1D-1 -0.00399 -0.00095 0.00212 -0.00247 0.00134 44 1D+2 0.01393 0.00385 0.01811 -0.03275 -0.00437 45 1D-2 -0.00795 -0.00417 0.00275 -0.01141 0.00342 46 14 C 1S -0.11870 0.14299 -0.01084 -0.00616 0.01073 47 1PX 0.13257 -0.39179 0.01303 0.00095 -0.02141 48 1PY 0.11546 0.18220 -0.02708 -0.00003 0.02825 49 1PZ 0.17501 0.82382 0.00120 -0.00239 -0.00305 50 15 H 1S 0.01759 -0.00498 -0.01698 -0.01038 0.02265 51 16 H 1S -0.01361 -0.00062 0.05452 0.02796 -0.07025 52 17 C 1S -0.01759 0.00210 0.33574 0.27163 0.41092 53 1PX 0.00477 -0.00259 -0.28963 0.03127 -0.36630 54 1PY 0.03323 -0.01216 -0.43916 -0.36722 -0.35509 55 1PZ -0.00487 0.00507 -0.05931 -0.31678 0.02016 56 18 H 1S 0.07399 -0.01697 -0.00727 -0.02045 0.00255 57 19 H 1S -0.02443 0.00512 -0.00913 0.01486 -0.01724 16 17 18 19 20 16 1PZ 0.94772 17 5 C 1S -0.14905 1.13462 18 1PX -0.30458 -0.05401 1.06551 19 1PY -0.00058 0.03807 -0.01283 1.11643 20 1PZ 0.06155 0.03809 -0.04254 -0.04859 1.10621 21 6 C 1S -0.00598 0.23477 -0.05371 -0.33805 -0.32025 22 1PX -0.03048 0.04939 0.16654 -0.05223 -0.14644 23 1PY -0.01184 0.31925 -0.05312 -0.33029 -0.41517 24 1PZ -0.00704 0.30887 -0.10945 -0.37468 -0.24273 25 7 H 1S -0.00564 0.04310 -0.00591 -0.05778 -0.05777 26 8 H 1S 0.01214 0.01293 0.00072 -0.00330 -0.00068 27 9 H 1S -0.00802 0.53737 -0.23575 0.73399 -0.26152 28 10 H 1S -0.00366 -0.01821 0.00096 0.01856 0.02754 29 11 O 1S -0.00145 0.01392 -0.02789 0.00600 0.02827 30 1PX -0.00499 0.00076 -0.01021 -0.01685 0.01453 31 1PY 0.01023 -0.01915 0.02154 0.03465 -0.04049 32 1PZ 0.01047 0.02875 -0.03428 -0.01959 0.04731 33 12 O 1S 0.00540 0.00734 0.00920 -0.00087 0.01830 34 1PX -0.00960 -0.05717 0.09325 0.04473 -0.08475 35 1PY -0.00569 -0.02832 0.03024 -0.01614 -0.03688 36 1PZ 0.02090 0.11882 -0.12138 -0.05734 0.18049 37 13 S 1S -0.00680 0.06585 -0.10455 -0.05656 0.13606 38 1PX 0.03270 0.17220 -0.12335 -0.09742 0.29343 39 1PY 0.00711 0.07934 -0.09634 0.04477 0.13652 40 1PZ -0.01094 -0.32015 0.40522 0.18683 -0.47671 41 1D 0 -0.00058 0.00382 -0.02637 -0.02024 -0.02235 42 1D+1 -0.00589 -0.08638 0.10123 0.06185 -0.14077 43 1D-1 -0.00727 -0.04091 0.05547 -0.00679 -0.06521 44 1D+2 0.00775 0.03391 -0.00605 -0.03685 0.07171 45 1D-2 0.00501 0.03415 -0.03127 -0.00090 0.06797 46 14 C 1S -0.00266 0.01767 0.03321 -0.00210 0.01207 47 1PX 0.00225 -0.02419 -0.04407 0.00057 -0.01507 48 1PY -0.00275 0.01122 0.01617 0.00018 0.00675 49 1PZ 0.01347 0.00007 -0.00494 -0.00103 -0.00219 50 15 H 1S -0.00673 0.00423 0.00579 -0.00169 0.00255 51 16 H 1S 0.01965 -0.00783 -0.01418 0.00259 -0.00633 52 17 C 1S 0.05721 -0.01658 -0.01391 -0.01656 -0.00108 53 1PX -0.31963 0.03464 0.02717 -0.00221 0.03271 54 1PY 0.02277 -0.00261 0.02226 -0.00134 0.00159 55 1PZ 0.82271 0.00168 0.02578 0.00409 -0.04580 56 18 H 1S -0.01041 -0.01895 -0.02582 -0.00067 -0.00790 57 19 H 1S 0.00678 0.05291 0.07691 0.00723 0.02709 21 22 23 24 25 21 6 C 1S 1.11027 22 1PX -0.02778 0.97518 23 1PY 0.01695 -0.01571 0.95444 24 1PZ -0.07447 0.03641 -0.03590 1.02207 25 7 H 1S -0.01570 -0.01238 0.00413 -0.00819 0.83068 26 8 H 1S 0.03432 0.01713 -0.04374 0.01066 -0.00865 27 9 H 1S -0.00087 0.00284 0.00791 0.00019 -0.00844 28 10 H 1S 0.58248 -0.33484 0.18509 -0.68891 -0.00792 29 11 O 1S -0.00795 0.01776 0.00251 -0.01867 0.00888 30 1PX 0.00153 0.04373 0.02076 -0.01605 0.02126 31 1PY -0.01529 -0.02101 -0.01060 -0.00682 -0.00379 32 1PZ 0.02622 -0.10092 -0.00984 0.06718 -0.03409 33 12 O 1S -0.00355 -0.00065 -0.00304 -0.00325 -0.00159 34 1PX -0.01868 -0.00658 -0.01597 -0.01511 -0.00657 35 1PY 0.01254 -0.01406 0.00206 0.02210 -0.00260 36 1PZ 0.00514 -0.01531 -0.00422 0.00536 0.00050 37 13 S 1S 0.01206 0.03712 0.02103 -0.00189 0.01057 38 1PX -0.00138 0.00216 -0.00767 -0.00989 0.00022 39 1PY -0.01702 0.03242 0.00402 -0.04728 -0.00290 40 1PZ -0.00510 0.04685 0.01710 -0.01912 -0.00623 41 1D 0 0.01400 -0.00427 0.01846 0.02713 0.00313 42 1D+1 -0.00300 0.00735 -0.00158 -0.00970 -0.00354 43 1D-1 0.00818 0.01675 0.01232 0.00561 0.00440 44 1D+2 -0.00214 -0.00805 -0.00270 -0.00109 -0.00129 45 1D-2 -0.00754 -0.00029 -0.00732 -0.01259 -0.00151 46 14 C 1S 0.00390 0.00540 0.00253 0.00064 -0.00281 47 1PX -0.00738 -0.02160 -0.00504 0.00444 0.00737 48 1PY 0.00291 0.00641 0.00163 -0.00096 -0.00116 49 1PZ 0.00225 0.03678 0.00853 -0.01538 -0.00875 50 15 H 1S -0.00131 -0.01148 -0.00136 0.00392 0.00690 51 16 H 1S -0.00127 0.00396 -0.00086 -0.00285 -0.00256 52 17 C 1S 0.01552 -0.00373 0.01578 0.02150 0.00396 53 1PX -0.02773 -0.00454 -0.03186 -0.03227 -0.00526 54 1PY -0.00861 0.01005 -0.00748 -0.01527 -0.00270 55 1PZ 0.03690 0.03861 0.05052 0.03222 0.00609 56 18 H 1S 0.00199 0.00111 0.00170 0.00291 -0.00004 57 19 H 1S -0.00390 0.00301 -0.00365 -0.00765 0.00047 26 27 28 29 30 26 8 H 1S 0.85071 27 9 H 1S 0.00800 0.81851 28 10 H 1S -0.01313 -0.01281 0.84561 29 11 O 1S -0.01120 0.01095 0.00781 1.87960 30 1PX -0.00086 -0.00972 0.00543 -0.07563 1.57564 31 1PY 0.00448 0.04195 0.00477 -0.09913 0.22319 32 1PZ 0.01698 -0.01839 0.00206 0.18741 0.21644 33 12 O 1S 0.00255 -0.00087 0.00321 0.01490 0.04304 34 1PX -0.01164 0.00463 0.00266 0.00137 0.12866 35 1PY 0.04087 -0.02354 -0.00937 0.11271 -0.09559 36 1PZ 0.00354 -0.00183 0.00933 0.00501 0.03766 37 13 S 1S 0.01465 0.00057 0.00529 0.00552 -0.12740 38 1PX 0.03257 -0.01919 0.01999 0.08492 0.08563 39 1PY -0.09500 0.03759 0.01529 -0.23680 0.31866 40 1PZ -0.01083 0.00499 -0.02842 0.01404 0.00916 41 1D 0 -0.01229 -0.00222 -0.00715 -0.02505 0.01712 42 1D+1 0.00456 0.01371 -0.00337 0.01217 0.04887 43 1D-1 -0.01635 -0.01841 -0.00540 -0.04146 0.01651 44 1D+2 -0.00191 -0.02475 0.00732 -0.01048 0.16512 45 1D-2 -0.02628 0.00206 0.00714 -0.04553 0.03151 46 14 C 1S -0.00795 -0.00553 0.00369 0.00614 0.01762 47 1PX 0.00642 0.00675 -0.00587 -0.00211 0.00004 48 1PY -0.00859 -0.00401 0.00186 -0.00356 -0.01083 49 1PZ -0.00725 0.00195 0.00527 -0.02301 -0.09067 50 15 H 1S 0.00116 -0.00231 -0.00026 -0.00054 -0.01569 51 16 H 1S 0.01855 0.00868 0.00012 0.00037 0.00688 52 17 C 1S -0.00725 -0.01014 -0.00356 0.00271 0.00014 53 1PX 0.00331 -0.00172 0.01103 -0.00032 0.00614 54 1PY 0.01011 0.01318 0.00193 -0.00460 -0.00279 55 1PZ 0.00160 0.01089 -0.01515 -0.00559 -0.01902 56 18 H 1S 0.00905 0.01689 -0.00190 -0.00093 0.00164 57 19 H 1S -0.00274 0.00642 0.00611 -0.00067 -0.00410 31 32 33 34 35 31 1PY 1.55176 32 1PZ 0.03561 1.56565 33 12 O 1S 0.04936 0.02175 1.88291 34 1PX 0.00025 0.10882 -0.25761 1.34889 35 1PY 0.20467 -0.11255 -0.02435 0.00722 1.68099 36 1PZ 0.04564 -0.04126 -0.08469 -0.09466 0.00837 37 13 S 1S 0.11289 -0.03569 0.07839 0.24658 -0.03860 38 1PX 0.33318 -0.02415 -0.33431 -0.58866 -0.14145 39 1PY -0.55711 0.22652 -0.04549 -0.22708 0.51741 40 1PZ 0.01667 0.22093 -0.11983 -0.45544 -0.06964 41 1D 0 -0.13548 0.06330 -0.02996 -0.04688 -0.08538 42 1D+1 0.07703 0.06435 0.03821 0.21696 0.06991 43 1D-1 -0.08378 -0.05664 -0.00085 0.01782 -0.10297 44 1D+2 0.03379 0.07265 0.05862 0.16886 0.05139 45 1D-2 -0.24843 0.08308 0.00465 0.02785 -0.35401 46 14 C 1S 0.00379 -0.01670 0.00115 0.00244 -0.00291 47 1PX -0.00092 0.00510 -0.00168 -0.00400 -0.00174 48 1PY -0.00235 0.00897 0.00004 0.00039 0.00443 49 1PZ -0.02106 0.05813 -0.00105 0.00210 0.01926 50 15 H 1S -0.00931 0.00453 -0.00106 -0.00207 0.00255 51 16 H 1S 0.00417 -0.00198 0.00043 0.00099 -0.00134 52 17 C 1S -0.00226 -0.00302 -0.00103 -0.00703 -0.00167 53 1PX 0.00377 0.00998 -0.00013 -0.01044 -0.00199 54 1PY 0.00005 0.00254 0.00233 0.01448 0.00423 55 1PZ -0.00660 -0.01880 0.00634 0.05002 0.01047 56 18 H 1S 0.00093 0.00243 -0.00019 -0.00252 0.00003 57 19 H 1S -0.00183 0.00089 0.00213 0.00773 0.00204 36 37 38 39 40 36 1PZ 1.74681 37 13 S 1S -0.00285 1.85311 38 1PX -0.36854 0.08577 0.73966 39 1PY -0.09849 0.18200 0.03196 0.81716 40 1PZ 0.24402 0.26199 -0.01107 0.09812 1.03865 41 1D 0 -0.19262 0.06100 0.06619 0.09007 0.02289 42 1D+1 -0.24129 0.00407 -0.09340 -0.03935 0.00480 43 1D-1 -0.06653 0.04314 -0.02259 -0.00118 0.05930 44 1D+2 0.21116 -0.07237 -0.12945 -0.00081 -0.10640 45 1D-2 0.03289 0.04098 -0.02338 0.01507 -0.01151 46 14 C 1S 0.00104 0.00242 0.00539 0.00462 -0.00008 47 1PX -0.00220 0.00030 -0.00759 -0.00040 0.00475 48 1PY -0.00018 -0.00127 0.00030 -0.00628 -0.00197 49 1PZ -0.00130 -0.01415 -0.00830 -0.01938 -0.00941 50 15 H 1S -0.00253 0.00043 -0.00483 -0.00337 0.00238 51 16 H 1S 0.00090 -0.00036 0.00144 0.00165 0.00038 52 17 C 1S 0.00583 0.00602 0.00494 0.00200 -0.01661 53 1PX 0.01069 0.00392 0.01075 0.00260 -0.02585 54 1PY -0.01030 -0.01040 -0.00617 -0.00593 0.02910 55 1PZ -0.03832 -0.02711 -0.02690 -0.01181 0.10552 56 18 H 1S 0.00196 0.00126 0.00216 -0.00070 -0.00389 57 19 H 1S -0.00226 -0.00283 0.00291 -0.00008 0.00794 41 42 43 44 45 41 1D 0 0.04861 42 1D+1 0.00628 0.09428 43 1D-1 0.01835 0.01225 0.02510 44 1D+2 -0.03714 0.00078 -0.01749 0.08309 45 1D-2 0.03494 -0.02978 0.02593 0.00203 0.11289 46 14 C 1S -0.00131 0.00004 0.00190 0.00306 0.00076 47 1PX 0.00301 -0.00032 0.00016 -0.00365 -0.00017 48 1PY -0.00063 -0.00057 -0.00162 -0.00018 -0.00022 49 1PZ -0.00094 -0.00039 -0.00798 -0.00457 -0.00073 50 15 H 1S 0.00138 -0.00125 -0.00007 -0.00310 0.00088 51 16 H 1S -0.00026 0.00113 0.00001 0.00082 -0.00068 52 17 C 1S 0.00245 -0.00464 -0.00021 -0.00161 0.00067 53 1PX -0.00215 -0.00925 -0.00532 0.00281 0.00196 54 1PY -0.00284 0.00851 0.00271 0.00415 -0.00157 55 1PZ -0.00393 0.03160 0.01399 0.00483 -0.00327 56 18 H 1S 0.00088 -0.00049 -0.00050 -0.00016 -0.00092 57 19 H 1S -0.00301 0.00155 0.00063 0.00369 0.00138 46 47 48 49 50 46 14 C 1S 1.12098 47 1PX 0.06282 1.04355 48 1PY -0.01777 0.03465 1.14181 49 1PZ 0.02064 -0.00017 -0.01216 1.01448 50 15 H 1S 0.55444 0.58771 0.55246 0.05978 0.84058 51 16 H 1S 0.55635 0.18931 -0.76452 0.18183 0.00414 52 17 C 1S -0.01567 -0.00599 -0.01398 -0.00457 0.00115 53 1PX -0.01550 -0.03305 0.00190 0.08502 0.00449 54 1PY 0.00612 0.00458 -0.00313 -0.02332 -0.00980 55 1PZ -0.00043 0.04392 -0.03810 -0.21217 0.00169 56 18 H 1S 0.00611 0.00303 0.00353 0.00220 -0.00226 57 19 H 1S 0.00052 -0.00151 0.01047 -0.00110 0.03233 51 52 53 54 55 51 16 H 1S 0.84101 52 17 C 1S 0.00545 1.12111 53 1PX 0.00647 0.03521 1.11299 54 1PY 0.00060 0.05481 -0.05074 1.07415 55 1PZ -0.00074 0.00898 0.02686 -0.02001 1.07628 56 18 H 1S 0.00707 0.55667 -0.28852 0.72453 -0.21022 57 19 H 1S -0.00200 0.55448 0.74925 -0.02758 0.30030 56 57 56 18 H 1S 0.83819 57 19 H 1S 0.00822 0.83488 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12567 2 1PX 0.00000 1.05465 3 1PY 0.00000 0.00000 1.05702 4 1PZ 0.00000 0.00000 0.00000 1.03202 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.09979 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.84774 7 1PY 0.00000 1.01803 8 1PZ 0.00000 0.00000 0.87280 9 3 C 1S 0.00000 0.00000 0.00000 1.11193 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97882 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.97447 12 1PZ 0.00000 0.98227 13 4 C 1S 0.00000 0.00000 1.08863 14 1PX 0.00000 0.00000 0.00000 0.92471 15 1PY 0.00000 0.00000 0.00000 0.00000 0.94864 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.94772 17 5 C 1S 0.00000 1.13462 18 1PX 0.00000 0.00000 1.06551 19 1PY 0.00000 0.00000 0.00000 1.11643 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.10621 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.11027 22 1PX 0.00000 0.97518 23 1PY 0.00000 0.00000 0.95444 24 1PZ 0.00000 0.00000 0.00000 1.02207 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.83068 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85071 27 9 H 1S 0.00000 0.81851 28 10 H 1S 0.00000 0.00000 0.84561 29 11 O 1S 0.00000 0.00000 0.00000 1.87960 30 1PX 0.00000 0.00000 0.00000 0.00000 1.57564 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.55176 32 1PZ 0.00000 1.56565 33 12 O 1S 0.00000 0.00000 1.88291 34 1PX 0.00000 0.00000 0.00000 1.34889 35 1PY 0.00000 0.00000 0.00000 0.00000 1.68099 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 1.74681 37 13 S 1S 0.00000 1.85311 38 1PX 0.00000 0.00000 0.73966 39 1PY 0.00000 0.00000 0.00000 0.81716 40 1PZ 0.00000 0.00000 0.00000 0.00000 1.03865 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1D 0 0.04861 42 1D+1 0.00000 0.09428 43 1D-1 0.00000 0.00000 0.02510 44 1D+2 0.00000 0.00000 0.00000 0.08309 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.11289 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.12098 47 1PX 0.00000 1.04355 48 1PY 0.00000 0.00000 1.14181 49 1PZ 0.00000 0.00000 0.00000 1.01448 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.84058 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.84101 52 17 C 1S 0.00000 1.12111 53 1PX 0.00000 0.00000 1.11299 54 1PY 0.00000 0.00000 0.00000 1.07415 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.07628 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83819 57 19 H 1S 0.00000 0.83488 Gross orbital populations: 1 1 1 C 1S 1.12567 2 1PX 1.05465 3 1PY 1.05702 4 1PZ 1.03202 5 2 C 1S 1.09979 6 1PX 0.84774 7 1PY 1.01803 8 1PZ 0.87280 9 3 C 1S 1.11193 10 1PX 0.97882 11 1PY 0.97447 12 1PZ 0.98227 13 4 C 1S 1.08863 14 1PX 0.92471 15 1PY 0.94864 16 1PZ 0.94772 17 5 C 1S 1.13462 18 1PX 1.06551 19 1PY 1.11643 20 1PZ 1.10621 21 6 C 1S 1.11027 22 1PX 0.97518 23 1PY 0.95444 24 1PZ 1.02207 25 7 H 1S 0.83068 26 8 H 1S 0.85071 27 9 H 1S 0.81851 28 10 H 1S 0.84561 29 11 O 1S 1.87960 30 1PX 1.57564 31 1PY 1.55176 32 1PZ 1.56565 33 12 O 1S 1.88291 34 1PX 1.34889 35 1PY 1.68099 36 1PZ 1.74681 37 13 S 1S 1.85311 38 1PX 0.73966 39 1PY 0.81716 40 1PZ 1.03865 41 1D 0 0.04861 42 1D+1 0.09428 43 1D-1 0.02510 44 1D+2 0.08309 45 1D-2 0.11289 46 14 C 1S 1.12098 47 1PX 1.04355 48 1PY 1.14181 49 1PZ 1.01448 50 15 H 1S 0.84058 51 16 H 1S 0.84101 52 17 C 1S 1.12111 53 1PX 1.11299 54 1PY 1.07415 55 1PZ 1.07628 56 18 H 1S 0.83819 57 19 H 1S 0.83488 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.269366 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838355 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047497 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.909711 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.422774 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.061962 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.830677 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850713 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818512 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845612 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572650 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.659602 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.812562 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.320815 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840580 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841011 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.384535 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838191 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.834876 Mulliken charges: 1 1 C -0.269366 2 C 0.161645 3 C -0.047497 4 C 0.090289 5 C -0.422774 6 C -0.061962 7 H 0.169323 8 H 0.149287 9 H 0.181488 10 H 0.154388 11 O -0.572650 12 O -0.659602 13 S 1.187438 14 C -0.320815 15 H 0.159420 16 H 0.158989 17 C -0.384535 18 H 0.161809 19 H 0.165124 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.100042 2 C 0.310932 3 C -0.047497 4 C 0.090289 5 C -0.241286 6 C 0.092425 11 O -0.572650 12 O -0.659602 13 S 1.187438 14 C -0.002406 17 C -0.057602 APT charges: 1 1 C -0.387785 2 C 0.368110 3 C -0.057847 4 C 0.227664 5 C -0.587130 6 C 0.005233 7 H 0.204263 8 H 0.105459 9 H 0.173971 10 H 0.172471 11 O -0.777462 12 O -0.775168 13 S 1.476143 14 C -0.411183 15 H 0.174678 16 H 0.206527 17 C -0.514754 18 H 0.210544 19 H 0.186279 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.183522 2 C 0.473569 3 C -0.057847 4 C 0.227664 5 C -0.413158 6 C 0.177704 11 O -0.777462 12 O -0.775168 13 S 1.476143 14 C -0.029978 17 C -0.117931 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6571 Y= 1.1102 Z= -0.5386 Tot= 3.8597 N-N= 3.512249425165D+02 E-N=-6.304194137957D+02 KE=-3.450295473964D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174849 -0.999004 2 O -1.113972 -0.984302 3 O -1.041078 -0.953560 4 O -1.010477 -0.991968 5 O -0.992852 -0.953120 6 O -0.904339 -0.877127 7 O -0.867345 -0.847429 8 O -0.801788 -0.734030 9 O -0.784264 -0.744152 10 O -0.712860 -0.711332 11 O -0.646215 -0.615866 12 O -0.640479 -0.560258 13 O -0.613000 -0.600467 14 O -0.600754 -0.537693 15 O -0.560664 -0.515112 16 O -0.549667 -0.451293 17 O -0.531200 -0.498858 18 O -0.525214 -0.499838 19 O -0.509966 -0.482534 20 O -0.484375 -0.402270 21 O -0.477769 -0.417191 22 O -0.474123 -0.394075 23 O -0.455974 -0.424248 24 O -0.436578 -0.417082 25 O -0.410814 -0.334236 26 O -0.400285 -0.294525 27 O -0.386267 -0.372176 28 O -0.366345 -0.359579 29 O -0.324333 -0.278149 30 V -0.011769 -0.278020 31 V -0.002845 -0.160276 32 V 0.013846 -0.209437 33 V 0.030740 -0.194236 34 V 0.046154 -0.141303 35 V 0.055582 -0.241836 36 V 0.111790 -0.210051 37 V 0.114556 -0.160505 38 V 0.126659 -0.216787 39 V 0.130985 -0.218861 40 V 0.135330 -0.214632 41 V 0.146400 -0.230480 42 V 0.184450 -0.243470 43 V 0.188392 -0.243479 44 V 0.194565 -0.178975 45 V 0.198110 -0.200350 46 V 0.202629 -0.147731 47 V 0.204989 -0.166178 48 V 0.205809 -0.227439 49 V 0.208996 -0.166489 50 V 0.211261 -0.218876 51 V 0.213822 -0.220643 52 V 0.215892 -0.261220 53 V 0.217671 -0.247180 54 V 0.226266 -0.246521 55 V 0.226807 -0.129204 56 V 0.231207 -0.117532 57 V 0.265766 -0.035417 Total kinetic energy from orbitals=-3.450295473964D+01 Exact polarizability: 118.137 -7.053 107.609 5.879 -8.025 57.174 Approx polarizability: 88.052 -8.802 85.191 7.787 -8.349 44.206 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 --- -1.8740 -0.8307 -0.1436 0.1452 0.2409 2.6821 Low frequencies --- 61.4053 114.7317 173.0877 Diagonal vibrational polarizability: 21.1112866 26.0304605 22.2758530 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 -- 61.4052 114.7317 173.0877 Red. masses -- 3.9461 6.6718 5.4232 Frc consts -- 0.0088 0.0517 0.0957 IR Inten -- 0.3069 3.4184 5.4881 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.09 -0.09 0.13 0.07 0.20 0.00 0.03 2 6 -0.01 0.01 0.09 -0.03 0.06 0.04 0.03 0.00 0.10 3 6 0.03 -0.02 -0.04 0.02 0.00 0.01 0.01 0.03 0.10 4 6 -0.01 -0.01 0.05 0.07 0.02 0.03 -0.01 0.02 0.09 5 6 0.02 -0.02 -0.03 0.02 0.11 0.15 -0.02 -0.03 0.12 6 6 0.03 -0.07 0.02 -0.03 0.16 0.10 0.13 -0.01 0.06 7 1 -0.04 -0.09 0.14 -0.15 0.15 0.05 0.35 0.03 -0.03 8 1 -0.03 0.02 0.16 -0.07 0.03 0.00 0.06 0.01 0.12 9 1 0.05 -0.03 -0.10 0.04 0.14 0.22 -0.06 -0.03 0.14 10 1 0.04 -0.11 0.00 -0.03 0.21 0.12 0.20 0.01 0.03 11 8 0.02 0.10 0.09 0.06 0.10 0.13 -0.15 -0.12 -0.05 12 8 0.00 -0.02 -0.10 0.01 -0.31 -0.26 -0.10 0.25 -0.05 13 16 -0.03 0.05 -0.04 -0.11 -0.03 0.02 -0.10 -0.08 0.04 14 6 0.10 -0.06 -0.30 0.02 -0.07 -0.06 0.10 0.02 -0.21 15 1 0.13 -0.08 -0.45 0.06 -0.12 -0.08 0.12 0.03 -0.37 16 1 0.13 -0.07 -0.38 -0.03 -0.10 -0.09 0.17 0.02 -0.30 17 6 -0.09 0.01 0.26 0.22 -0.05 -0.19 0.06 0.01 -0.18 18 1 -0.11 0.03 0.34 0.28 -0.03 -0.22 0.06 -0.02 -0.28 19 1 -0.12 0.02 0.36 0.28 -0.13 -0.36 0.11 0.03 -0.30 4 5 6 A A A Frequencies -- 217.1258 288.4912 300.3765 Red. masses -- 6.8281 8.0712 3.0503 Frc consts -- 0.1897 0.3958 0.1622 IR Inten -- 19.7688 10.7445 1.9944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.04 0.05 0.07 0.00 -0.06 -0.08 -0.02 0.05 2 6 0.07 -0.04 -0.06 0.14 0.01 -0.09 -0.01 -0.01 0.03 3 6 0.04 0.00 -0.07 0.18 -0.08 -0.10 -0.04 0.01 0.02 4 6 0.01 -0.01 -0.04 0.02 -0.11 -0.03 0.00 0.02 -0.01 5 6 0.00 -0.02 0.06 -0.03 -0.04 0.03 0.03 0.03 -0.04 6 6 -0.23 -0.03 0.11 -0.08 -0.02 0.02 -0.06 -0.02 0.03 7 1 -0.36 -0.04 0.09 0.13 0.01 -0.10 -0.20 -0.04 0.10 8 1 0.13 -0.03 -0.10 0.01 0.00 -0.03 0.04 0.00 0.03 9 1 -0.05 -0.02 0.10 0.08 -0.01 0.03 0.05 0.03 -0.06 10 1 -0.47 -0.04 0.23 -0.22 -0.03 0.08 -0.15 -0.06 0.07 11 8 0.13 -0.05 0.05 0.23 0.23 -0.03 -0.12 -0.09 -0.07 12 8 0.11 0.30 -0.34 -0.29 0.11 0.15 0.01 -0.05 0.02 13 16 0.03 -0.13 0.05 -0.20 -0.03 -0.06 0.02 0.01 -0.03 14 6 0.03 0.10 0.08 0.16 0.06 0.11 0.04 0.25 -0.04 15 1 -0.04 0.17 0.15 0.06 0.15 0.22 -0.09 0.42 -0.16 16 1 0.09 0.13 0.13 0.23 0.10 0.16 0.27 0.33 0.01 17 6 -0.06 0.03 0.05 0.12 -0.19 0.07 0.19 -0.11 0.08 18 1 -0.13 0.03 0.12 0.20 -0.11 0.26 0.41 -0.03 0.10 19 1 -0.06 0.07 0.04 0.15 -0.35 -0.01 0.16 -0.34 0.16 7 8 9 A A A Frequencies -- 349.0217 362.2984 394.3639 Red. masses -- 3.9291 4.6292 2.7060 Frc consts -- 0.2820 0.3580 0.2480 IR Inten -- 8.4880 12.1294 5.3272 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.02 -0.17 -0.02 0.13 0.16 -0.03 -0.03 2 6 0.10 0.04 0.00 0.05 0.07 0.03 0.03 0.05 0.02 3 6 0.11 0.02 0.05 0.02 0.13 -0.01 -0.06 0.12 -0.06 4 6 0.07 -0.01 0.03 0.11 0.16 -0.03 -0.06 0.11 -0.10 5 6 0.04 0.00 0.05 0.11 0.04 -0.08 -0.08 0.01 -0.04 6 6 -0.23 -0.06 0.16 0.05 0.00 0.00 -0.07 -0.08 0.02 7 1 0.05 -0.02 0.03 -0.51 -0.10 0.30 0.42 -0.02 -0.08 8 1 0.09 0.05 0.06 0.21 0.10 0.01 0.09 0.08 0.08 9 1 0.14 0.01 -0.04 0.05 0.03 -0.05 -0.18 -0.04 -0.08 10 1 -0.64 -0.12 0.34 0.04 -0.04 -0.01 -0.18 -0.16 0.06 11 8 -0.12 -0.04 -0.20 0.00 -0.07 0.02 0.02 0.01 0.01 12 8 0.00 -0.08 0.00 -0.12 0.04 0.12 0.03 0.00 -0.04 13 16 -0.01 0.09 -0.03 -0.02 -0.14 -0.11 0.00 -0.02 0.05 14 6 0.09 -0.12 0.03 -0.05 -0.11 0.00 -0.13 -0.07 -0.02 15 1 0.18 -0.23 0.05 0.12 -0.32 0.04 0.03 -0.26 -0.04 16 1 -0.03 -0.17 -0.01 -0.29 -0.20 -0.01 -0.37 -0.13 0.05 17 6 -0.04 0.08 -0.02 0.11 0.16 0.02 0.12 -0.03 0.07 18 1 -0.16 0.03 -0.05 0.14 0.17 0.01 0.37 0.09 0.20 19 1 -0.04 0.22 -0.03 0.08 0.15 0.10 0.11 -0.33 0.13 10 11 12 A A A Frequencies -- 445.6265 470.3712 529.6155 Red. masses -- 3.3188 3.8467 3.1604 Frc consts -- 0.3883 0.5014 0.5223 IR Inten -- 15.1919 4.2907 20.8951 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.02 0.09 0.22 0.07 0.05 -0.02 0.05 2 6 0.03 -0.02 -0.02 -0.02 0.04 0.14 0.00 -0.14 0.04 3 6 -0.08 0.03 0.22 0.05 -0.04 0.05 -0.07 -0.04 -0.13 4 6 -0.14 0.01 0.21 0.01 -0.11 -0.17 -0.03 0.02 0.05 5 6 -0.04 0.03 -0.06 -0.03 0.08 -0.09 -0.05 0.09 0.12 6 6 -0.11 0.01 -0.01 -0.12 0.12 -0.05 0.03 0.01 0.18 7 1 0.06 0.05 -0.04 0.32 0.22 0.01 0.16 0.07 -0.12 8 1 0.03 -0.04 -0.11 -0.05 -0.01 -0.01 0.05 -0.12 0.04 9 1 0.02 0.04 -0.09 0.01 0.14 0.06 -0.01 0.08 0.05 10 1 -0.28 -0.06 0.05 -0.21 0.01 -0.03 0.05 0.03 0.17 11 8 0.12 0.03 0.04 -0.05 -0.08 0.13 0.06 -0.05 0.03 12 8 0.02 0.03 0.02 -0.01 0.02 0.03 -0.01 0.02 0.03 13 16 0.06 -0.02 -0.10 0.04 -0.06 -0.08 0.05 0.03 -0.14 14 6 -0.02 -0.03 -0.04 0.07 -0.02 0.02 -0.10 0.02 -0.01 15 1 -0.06 -0.01 0.21 0.18 -0.08 -0.47 -0.15 0.06 0.02 16 1 0.08 -0.12 -0.53 -0.02 0.06 0.48 -0.09 0.04 0.06 17 6 0.00 -0.05 -0.04 -0.08 -0.08 0.01 -0.01 0.02 -0.01 18 1 0.24 -0.09 -0.48 -0.13 -0.08 0.06 -0.23 0.08 0.51 19 1 -0.08 -0.09 0.19 -0.13 -0.04 0.13 0.21 -0.04 -0.58 13 14 15 A A A Frequencies -- 559.9756 609.5825 615.3974 Red. masses -- 2.6938 2.2157 1.5959 Frc consts -- 0.4977 0.4851 0.3561 IR Inten -- 8.0523 10.6252 7.0971 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 -0.10 0.00 0.02 -0.07 0.03 0.03 0.06 2 6 -0.11 -0.07 -0.03 -0.07 0.09 0.00 0.03 -0.04 0.03 3 6 -0.10 -0.06 -0.01 0.04 0.02 0.01 0.03 -0.02 -0.10 4 6 0.16 0.02 -0.03 0.05 0.02 0.03 0.01 -0.02 -0.10 5 6 0.15 -0.02 0.01 0.03 -0.12 -0.01 -0.01 0.06 -0.01 6 6 -0.06 -0.02 0.07 -0.09 -0.03 -0.12 0.02 0.02 0.04 7 1 0.32 0.04 -0.26 0.22 -0.02 -0.06 0.06 0.05 0.01 8 1 -0.19 -0.08 0.00 0.00 0.07 -0.11 0.07 -0.03 0.03 9 1 0.17 -0.01 0.02 0.05 -0.10 -0.01 -0.02 0.06 0.00 10 1 -0.27 0.02 0.17 -0.12 0.02 -0.08 0.09 -0.02 0.00 11 8 0.00 0.06 0.08 -0.03 -0.10 0.14 0.00 -0.09 0.03 12 8 -0.03 0.00 0.03 -0.02 0.00 0.00 -0.02 0.00 -0.01 13 16 -0.01 -0.04 -0.01 -0.01 0.03 -0.01 -0.02 0.04 0.00 14 6 -0.08 0.05 -0.03 0.04 0.01 0.01 0.00 -0.01 0.01 15 1 -0.18 0.19 -0.17 -0.05 0.07 0.40 -0.15 0.08 0.60 16 1 0.08 0.13 0.07 0.15 -0.06 -0.38 0.11 -0.10 -0.48 17 6 0.05 0.11 0.01 0.05 0.04 0.01 -0.02 -0.01 0.00 18 1 0.00 0.01 -0.34 -0.14 0.09 0.45 0.11 -0.05 -0.29 19 1 -0.10 0.37 0.36 0.23 0.00 -0.44 -0.17 0.03 0.39 16 17 18 A A A Frequencies -- 629.5905 699.4215 752.7555 Red. masses -- 2.6981 3.4310 4.6473 Frc consts -- 0.6301 0.9889 1.5515 IR Inten -- 58.5086 41.9015 4.2259 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.06 -0.06 -0.02 -0.02 -0.05 -0.03 -0.02 2 6 -0.03 0.02 0.04 -0.08 0.11 0.03 0.02 -0.03 -0.02 3 6 -0.01 -0.03 -0.01 0.09 0.03 -0.11 -0.11 0.07 0.35 4 6 0.00 -0.02 -0.04 -0.01 0.02 0.02 0.12 -0.04 -0.34 5 6 0.04 0.06 -0.08 -0.13 -0.15 0.23 -0.06 -0.07 0.15 6 6 0.00 0.02 0.02 -0.04 -0.02 0.01 0.00 0.01 0.05 7 1 0.02 0.02 0.07 0.27 -0.02 -0.08 -0.09 0.00 -0.06 8 1 -0.20 0.04 0.24 -0.10 0.14 0.12 0.06 -0.05 -0.11 9 1 0.02 0.06 -0.02 -0.25 -0.13 0.34 -0.19 -0.05 0.26 10 1 -0.12 -0.09 0.04 0.31 0.21 -0.08 0.31 0.19 -0.05 11 8 -0.12 0.20 -0.08 -0.09 0.09 0.00 0.08 0.03 -0.07 12 8 0.05 -0.01 0.02 0.04 0.01 0.02 -0.01 0.00 0.00 13 16 0.04 -0.12 0.02 0.08 -0.04 -0.10 0.01 0.02 -0.03 14 6 -0.01 0.00 0.00 0.05 0.01 0.02 -0.02 0.00 -0.03 15 1 -0.17 0.13 0.46 0.08 -0.04 0.14 -0.02 0.00 -0.01 16 1 0.17 -0.06 -0.47 -0.03 -0.01 0.05 0.09 -0.07 -0.45 17 6 -0.02 -0.02 0.00 0.01 0.00 0.01 -0.02 0.00 0.03 18 1 -0.19 0.02 0.33 0.24 -0.02 -0.33 -0.10 0.07 0.41 19 1 0.10 -0.02 -0.32 -0.12 -0.04 0.37 -0.03 -0.06 0.06 19 20 21 A A A Frequencies -- 819.6469 841.1291 860.3224 Red. masses -- 2.2661 3.9815 1.9111 Frc consts -- 0.8970 1.6597 0.8334 IR Inten -- 11.3712 4.8976 7.3714 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.07 -0.01 -0.03 0.16 0.20 -0.08 -0.03 0.03 2 6 -0.08 -0.08 -0.02 0.07 -0.13 0.11 0.01 0.13 -0.01 3 6 0.07 -0.04 0.06 -0.06 -0.07 -0.04 -0.03 0.08 -0.01 4 6 -0.02 0.08 0.00 0.07 0.04 0.06 0.02 -0.10 0.03 5 6 -0.06 0.13 -0.10 -0.04 -0.13 0.01 0.09 0.03 -0.02 6 6 -0.06 -0.03 0.07 -0.15 0.00 -0.19 -0.04 -0.02 0.06 7 1 0.51 0.09 -0.37 0.43 0.12 0.16 0.51 0.01 -0.13 8 1 -0.14 -0.10 -0.04 0.03 -0.15 0.08 0.22 0.17 -0.02 9 1 -0.07 0.07 -0.23 -0.04 -0.11 0.09 0.34 0.06 -0.12 10 1 0.48 -0.01 -0.20 0.31 -0.09 -0.41 0.39 0.10 -0.11 11 8 0.00 0.00 0.00 0.08 0.01 -0.15 0.03 -0.02 -0.03 12 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 13 16 0.00 -0.01 0.01 -0.01 0.02 0.02 -0.01 -0.01 0.01 14 6 0.13 -0.04 0.04 -0.08 -0.03 -0.02 -0.06 0.06 -0.03 15 1 0.13 -0.03 -0.01 -0.24 0.17 -0.07 0.05 -0.08 0.02 16 1 0.21 -0.01 0.07 0.11 0.06 0.05 -0.27 -0.02 -0.07 17 6 0.02 0.08 0.00 0.09 0.08 0.03 -0.01 -0.11 0.01 18 1 0.16 0.15 0.08 -0.03 0.03 -0.04 -0.30 -0.22 -0.07 19 1 0.04 -0.05 -0.02 0.10 0.27 -0.03 -0.01 0.15 -0.05 22 23 24 A A A Frequencies -- 930.1052 947.8091 965.4066 Red. masses -- 1.7850 1.5817 1.5879 Frc consts -- 0.9098 0.8372 0.8720 IR Inten -- 7.6677 4.3726 1.9261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.02 -0.05 0.01 0.04 0.12 0.03 -0.05 2 6 0.00 -0.17 0.03 0.00 0.05 0.01 0.03 -0.02 -0.01 3 6 0.02 0.05 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 4 6 -0.02 0.00 0.00 -0.04 0.00 -0.01 -0.01 0.00 0.01 5 6 0.07 -0.07 0.00 0.11 -0.06 0.02 0.06 -0.03 -0.01 6 6 0.01 0.04 -0.03 0.04 0.02 0.01 -0.14 -0.01 0.06 7 1 0.10 0.16 -0.21 0.30 0.04 -0.06 -0.49 -0.03 0.16 8 1 -0.13 -0.16 0.07 0.08 0.06 -0.02 -0.02 -0.02 0.01 9 1 0.12 -0.03 0.03 0.25 -0.02 -0.04 0.26 0.00 -0.12 10 1 -0.16 0.06 0.06 -0.14 0.09 0.12 0.64 0.18 -0.26 11 8 -0.02 0.02 0.00 0.02 -0.01 -0.03 -0.03 0.01 0.03 12 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 14 6 0.04 0.13 -0.01 -0.03 -0.06 0.00 -0.01 0.01 -0.01 15 1 0.42 -0.40 0.18 -0.20 0.18 -0.08 0.00 -0.01 0.01 16 1 -0.55 -0.12 -0.12 0.24 0.06 0.06 -0.04 0.00 0.01 17 6 -0.04 0.01 -0.02 -0.12 0.05 -0.05 -0.04 0.03 -0.02 18 1 0.13 0.07 0.05 0.42 0.24 0.13 0.17 0.10 0.06 19 1 -0.03 -0.19 0.00 -0.10 -0.57 0.03 -0.03 -0.22 0.01 25 26 27 A A A Frequencies -- 1027.2828 1030.2947 1041.7707 Red. masses -- 3.5244 1.3597 1.3571 Frc consts -- 2.1914 0.8504 0.8677 IR Inten -- 104.9951 35.2429 108.5756 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.02 0.00 0.01 0.00 -0.01 -0.01 -0.01 2 6 0.29 -0.11 -0.15 -0.01 0.00 0.00 0.02 -0.01 0.01 3 6 -0.01 0.05 0.01 0.01 0.00 -0.02 0.01 0.00 -0.05 4 6 -0.03 0.01 0.00 -0.02 0.01 0.05 0.00 0.00 -0.01 5 6 0.02 -0.07 -0.04 -0.01 0.00 0.01 0.01 0.00 -0.01 6 6 0.00 0.04 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 7 1 0.13 0.27 -0.45 -0.01 0.00 0.01 0.00 0.01 -0.04 8 1 0.52 0.07 0.03 -0.02 0.00 0.00 0.06 0.03 0.11 9 1 -0.17 -0.07 0.10 0.06 -0.02 -0.10 -0.03 0.02 0.08 10 1 0.09 0.07 -0.03 -0.02 0.00 0.01 0.01 0.04 -0.01 11 8 -0.18 0.08 0.15 0.00 0.00 0.00 -0.01 0.00 0.01 12 8 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 -0.07 -0.02 -0.01 0.01 0.05 -0.04 0.02 0.15 15 1 -0.20 0.16 -0.04 0.06 -0.04 -0.20 0.15 -0.09 -0.63 16 1 0.18 0.06 0.15 0.05 -0.04 -0.20 0.19 -0.10 -0.62 17 6 0.03 -0.03 -0.01 0.06 -0.02 -0.15 -0.02 0.00 0.04 18 1 -0.14 -0.06 0.06 -0.24 0.08 0.60 0.07 -0.03 -0.19 19 1 -0.01 0.11 0.06 -0.24 0.08 0.61 0.07 -0.03 -0.19 28 29 30 A A A Frequencies -- 1069.3784 1076.7499 1086.2895 Red. masses -- 1.7463 4.2650 1.6065 Frc consts -- 1.1766 2.9134 1.1169 IR Inten -- 36.2929 180.5969 53.4744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 -0.13 -0.01 0.03 -0.03 0.02 -0.03 0.03 2 6 0.03 -0.05 0.14 0.00 -0.04 0.06 0.01 0.01 -0.07 3 6 0.00 0.02 0.01 0.02 0.03 0.00 -0.01 -0.03 0.00 4 6 -0.01 0.00 0.01 -0.03 0.03 -0.04 0.01 -0.02 0.03 5 6 0.03 0.08 0.00 -0.06 -0.08 0.02 0.06 0.05 -0.02 6 6 -0.05 0.00 -0.09 0.03 0.03 0.02 -0.02 -0.03 -0.02 7 1 -0.03 -0.11 -0.05 -0.17 0.18 -0.22 0.14 -0.15 0.19 8 1 0.24 0.19 0.70 0.15 0.01 0.04 0.00 -0.06 -0.26 9 1 0.04 0.21 0.37 0.23 -0.21 -0.65 -0.27 0.21 0.75 10 1 -0.05 0.33 0.00 -0.09 0.20 0.11 0.07 -0.27 -0.12 11 8 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 12 8 0.01 0.00 0.00 0.34 0.04 0.11 0.12 0.01 0.04 13 16 -0.01 0.00 0.00 -0.17 -0.02 -0.05 -0.06 0.01 -0.02 14 6 0.00 -0.02 -0.02 0.00 -0.03 0.01 0.00 0.02 0.00 15 1 -0.07 0.05 0.10 -0.06 0.05 -0.02 0.05 -0.05 -0.01 16 1 0.05 0.03 0.10 0.13 0.02 0.01 -0.09 -0.02 -0.02 17 6 0.00 0.00 -0.02 0.04 -0.01 0.04 -0.02 0.01 -0.02 18 1 -0.02 0.01 0.06 -0.10 -0.08 -0.10 0.05 0.05 0.08 19 1 -0.03 -0.01 0.05 0.05 0.19 -0.05 -0.03 -0.10 0.04 31 32 33 A A A Frequencies -- 1115.3912 1146.6206 1192.4338 Red. masses -- 1.7663 1.1693 1.2259 Frc consts -- 1.2947 0.9058 1.0270 IR Inten -- 89.1292 1.9949 3.3291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 -0.02 -0.01 -0.02 0.02 0.01 -0.01 2 6 0.07 -0.03 -0.04 0.07 -0.01 0.03 -0.08 -0.03 0.05 3 6 -0.02 -0.03 0.01 -0.01 -0.03 0.00 -0.01 -0.04 -0.01 4 6 0.04 -0.02 -0.02 -0.05 0.03 -0.02 0.04 -0.02 0.02 5 6 -0.11 0.10 0.12 0.06 0.02 -0.01 -0.01 0.01 -0.01 6 6 0.01 -0.03 -0.11 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.20 -0.28 0.32 0.25 -0.29 0.39 -0.01 -0.06 0.09 8 1 0.08 -0.05 -0.16 -0.25 -0.17 -0.24 0.85 0.11 -0.36 9 1 0.72 0.24 -0.21 -0.27 -0.13 -0.13 -0.22 -0.10 -0.12 10 1 -0.11 -0.08 -0.05 -0.01 0.63 0.17 -0.03 0.12 0.04 11 8 -0.05 0.03 0.04 -0.01 0.00 0.01 -0.01 0.04 -0.01 12 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 16 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 14 6 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.02 0.00 15 1 0.04 -0.04 0.00 0.01 -0.01 0.00 0.09 -0.08 0.04 16 1 -0.07 -0.02 -0.03 -0.02 -0.01 -0.01 -0.02 0.00 -0.01 17 6 -0.01 0.03 0.01 0.01 -0.01 0.00 -0.01 0.02 -0.01 18 1 0.13 0.07 -0.02 -0.07 -0.04 -0.02 0.06 0.04 0.02 19 1 0.00 0.00 0.00 0.00 0.05 -0.01 0.00 -0.05 0.01 34 35 36 A A A Frequencies -- 1198.2911 1229.9810 1262.9495 Red. masses -- 1.9579 2.0937 1.8206 Frc consts -- 1.6564 1.8662 1.7110 IR Inten -- 21.0458 8.1523 42.6165 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 -0.04 -0.05 -0.07 -0.02 0.01 -0.05 2 6 -0.09 -0.09 0.07 0.14 0.10 0.21 0.02 -0.03 0.04 3 6 0.07 0.17 -0.02 -0.02 -0.08 -0.02 0.02 0.06 -0.01 4 6 -0.11 0.06 -0.04 0.04 -0.03 0.03 0.00 0.01 0.00 5 6 0.05 -0.02 0.01 -0.04 0.03 -0.02 0.13 0.11 0.16 6 6 -0.01 -0.03 -0.02 0.01 -0.04 -0.01 -0.04 -0.02 -0.07 7 1 -0.08 0.03 -0.06 -0.22 0.27 -0.51 0.00 -0.02 -0.01 8 1 0.04 -0.22 -0.57 -0.19 -0.23 -0.59 -0.06 -0.06 -0.02 9 1 0.41 0.23 0.34 -0.01 0.05 0.06 -0.41 -0.28 -0.42 10 1 -0.01 0.03 0.01 0.00 -0.06 -0.02 0.02 -0.53 -0.22 11 8 0.00 0.03 -0.02 -0.01 0.02 -0.01 -0.01 0.01 0.01 12 8 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 16 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 0.01 -0.07 0.02 -0.03 0.02 -0.01 -0.01 -0.02 0.00 15 1 -0.10 0.11 -0.04 -0.07 0.06 0.00 -0.04 0.04 -0.01 16 1 0.30 0.06 0.05 -0.20 -0.05 -0.06 0.07 0.02 0.01 17 6 0.02 -0.05 0.01 -0.01 0.02 -0.01 -0.02 -0.02 -0.01 18 1 -0.21 -0.13 -0.06 0.12 0.07 0.04 -0.22 -0.12 -0.08 19 1 0.00 0.11 0.00 0.00 0.00 0.00 -0.04 -0.29 0.04 37 38 39 A A A Frequencies -- 1311.2510 1313.6500 1330.6922 Red. masses -- 2.1617 2.4521 1.2080 Frc consts -- 2.1899 2.4931 1.2603 IR Inten -- 14.2969 7.0048 18.6790 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.16 -0.04 0.01 -0.09 -0.01 0.00 -0.01 2 6 -0.05 0.00 -0.08 -0.01 -0.08 0.04 0.02 0.01 0.01 3 6 0.03 0.07 0.00 0.08 0.17 -0.01 -0.03 0.01 -0.01 4 6 0.09 -0.06 0.04 0.15 -0.10 0.08 0.07 0.01 0.02 5 6 -0.03 0.10 0.03 -0.10 -0.04 -0.09 -0.05 -0.02 -0.04 6 6 -0.02 -0.14 -0.11 0.02 0.09 0.07 0.01 0.01 0.02 7 1 -0.20 0.29 -0.35 0.15 -0.25 0.31 0.01 -0.02 0.02 8 1 -0.10 0.00 0.00 -0.12 -0.11 -0.05 -0.07 -0.03 -0.03 9 1 -0.15 0.00 -0.06 -0.12 -0.03 -0.03 0.07 0.05 0.06 10 1 -0.07 0.63 0.14 0.00 -0.12 0.00 0.00 0.04 0.02 11 8 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 12 8 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 0.00 -0.03 0.01 -0.04 0.01 -0.01 15 1 -0.15 0.19 -0.09 -0.39 0.48 -0.18 0.24 -0.33 0.12 16 1 -0.15 -0.05 -0.03 -0.35 -0.13 -0.07 0.39 0.16 0.08 17 6 -0.02 0.01 -0.01 -0.02 0.01 -0.01 0.02 0.05 0.00 18 1 -0.09 -0.04 -0.04 0.01 0.00 0.00 -0.46 -0.17 -0.16 19 1 -0.02 -0.29 0.03 -0.01 -0.26 0.03 0.01 -0.57 0.08 40 41 42 A A A Frequencies -- 1350.2010 1734.3407 1790.7558 Red. masses -- 1.4362 8.5849 9.7863 Frc consts -- 1.5426 15.2145 18.4901 IR Inten -- 48.5260 12.5890 9.1108 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.17 0.52 -0.21 0.00 0.01 0.00 2 6 -0.01 0.02 -0.01 0.02 -0.04 0.00 0.01 -0.01 0.01 3 6 0.01 -0.11 0.02 0.01 0.01 0.00 -0.23 0.00 -0.07 4 6 -0.07 0.09 -0.04 0.00 -0.02 0.00 0.37 0.53 0.08 5 6 0.01 -0.03 0.00 -0.01 0.05 -0.01 -0.05 -0.02 -0.02 6 6 0.00 0.00 0.01 0.15 -0.55 0.12 -0.01 -0.02 0.00 7 1 0.00 0.01 0.00 0.05 0.22 0.22 0.00 0.01 0.01 8 1 0.15 0.06 0.04 0.07 0.09 0.19 -0.02 -0.03 0.01 9 1 0.16 0.06 0.07 0.07 0.08 0.22 0.10 0.04 0.05 10 1 0.01 -0.04 -0.01 0.11 -0.02 0.30 0.00 0.02 0.00 11 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.07 0.00 0.02 -0.01 0.00 0.00 0.20 -0.04 0.06 15 1 -0.22 0.34 -0.12 0.00 0.00 0.00 0.08 0.08 0.01 16 1 -0.51 -0.21 -0.10 0.00 0.00 0.00 -0.01 -0.12 0.02 17 6 0.05 0.04 0.01 0.00 0.01 0.00 -0.29 -0.43 -0.06 18 1 -0.47 -0.17 -0.16 0.00 0.01 0.00 0.10 -0.25 0.08 19 1 0.02 -0.37 0.06 0.00 -0.01 0.00 -0.26 0.01 -0.10 43 44 45 A A A Frequencies -- 1805.0681 2706.3857 2719.8638 Red. masses -- 9.9150 1.0677 1.0705 Frc consts -- 19.0340 4.6077 4.6659 IR Inten -- 0.7672 56.5158 42.1685 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 2 6 -0.04 -0.02 -0.01 0.02 -0.07 0.02 0.00 0.00 0.00 3 6 0.60 -0.20 0.19 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.09 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.01 -0.01 0.00 0.00 0.00 0.02 -0.06 0.02 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 0.00 -0.02 -0.01 0.00 -0.05 -0.03 0.00 0.02 0.01 8 1 0.09 0.02 0.02 -0.26 0.91 -0.27 0.01 -0.05 0.01 9 1 0.03 0.05 0.01 -0.01 0.04 -0.02 -0.28 0.85 -0.30 10 1 -0.01 0.01 -0.01 -0.01 0.01 -0.02 0.05 -0.03 0.10 11 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.48 0.13 -0.15 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.21 -0.19 -0.03 -0.05 -0.03 -0.01 -0.02 -0.02 0.00 16 1 -0.09 0.26 -0.07 0.03 -0.08 0.02 0.01 -0.02 0.00 17 6 -0.09 -0.16 -0.02 0.00 0.00 0.00 -0.02 0.02 -0.01 18 1 0.00 -0.10 0.01 0.00 0.00 0.00 0.06 -0.20 0.05 19 1 -0.09 0.00 -0.03 0.01 0.00 0.00 0.17 0.01 0.07 46 47 48 A A A Frequencies -- 2723.8106 2728.9556 2756.4350 Red. masses -- 1.0943 1.0934 1.0730 Frc consts -- 4.7832 4.7977 4.8031 IR Inten -- 85.8202 70.4622 107.3866 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.01 -0.02 0.01 0.00 0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.06 7 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.04 -0.34 -0.22 8 1 -0.02 0.10 -0.03 0.01 -0.03 0.01 0.00 0.00 0.00 9 1 -0.03 0.09 -0.03 -0.08 0.24 -0.09 0.03 -0.09 0.03 10 1 0.01 0.00 0.01 0.02 -0.01 0.04 0.38 -0.22 0.79 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 -0.08 0.01 0.00 0.02 0.00 0.00 0.00 0.00 15 1 0.56 0.43 0.07 -0.11 -0.08 -0.01 0.00 0.00 0.00 16 1 -0.22 0.61 -0.16 0.05 -0.13 0.04 0.00 -0.01 0.00 17 6 0.01 -0.01 0.01 0.06 -0.04 0.03 0.00 0.00 0.00 18 1 -0.03 0.11 -0.03 -0.17 0.59 -0.14 0.00 0.01 0.00 19 1 -0.13 -0.01 -0.05 -0.64 -0.05 -0.25 0.02 0.00 0.01 49 50 51 A A A Frequencies -- 2773.3232 2781.3009 2789.7766 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8986 4.8101 4.8372 IR Inten -- 153.6250 176.3706 145.1744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.04 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 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 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.08 0.76 0.49 0.01 0.06 0.04 0.01 0.06 0.04 8 1 -0.02 0.05 -0.02 -0.01 0.03 -0.01 -0.01 0.02 -0.01 9 1 0.02 -0.06 0.02 0.00 0.01 0.00 0.01 -0.04 0.01 10 1 0.16 -0.09 0.34 0.01 -0.01 0.02 0.02 -0.01 0.05 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.00 0.00 0.05 -0.02 0.02 0.03 -0.01 0.01 15 1 0.06 0.05 0.01 -0.45 -0.39 -0.05 -0.25 -0.21 -0.03 16 1 0.02 -0.07 0.02 -0.17 0.59 -0.15 -0.09 0.31 -0.08 17 6 0.00 0.00 0.00 -0.02 -0.03 0.00 0.03 0.05 0.01 18 1 -0.01 0.03 -0.01 -0.11 0.32 -0.09 0.21 -0.58 0.16 19 1 0.03 0.00 0.01 0.29 0.00 0.12 -0.56 0.00 -0.22 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1083.966291841.449172089.02706 X 0.99940 0.01032 0.03313 Y -0.01006 0.99992 -0.00784 Z -0.03321 0.00750 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07990 0.04704 0.04146 Rotational constants (GHZ): 1.66494 0.98007 0.86391 Zero-point vibrational energy 353083.2 (Joules/Mol) 84.38891 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.35 165.07 249.03 312.40 415.07 (Kelvin) 432.17 502.16 521.27 567.40 641.16 676.76 762.00 805.68 877.05 885.42 905.84 1006.31 1083.05 1179.29 1210.20 1237.81 1338.21 1363.68 1389.00 1478.03 1482.36 1498.87 1538.60 1549.20 1562.93 1604.80 1649.73 1715.64 1724.07 1769.67 1817.10 1886.60 1890.05 1914.57 1942.64 2495.33 2576.49 2597.09 3893.88 3913.27 3918.95 3926.35 3965.89 3990.19 4001.67 4013.86 Zero-point correction= 0.134482 (Hartree/Particle) Thermal correction to Energy= 0.144077 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099695 Sum of electronic and zero-point Energies= 0.100394 Sum of electronic and thermal Energies= 0.109989 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065607 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.983 95.398 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.632 32.022 24.321 Vibration 1 0.597 1.973 4.412 Vibration 2 0.608 1.937 3.187 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.171 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.371 0.809 Vibration 11 0.827 1.316 0.737 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.012 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.139233D-45 -45.856257 -105.587934 Total V=0 0.100270D+17 16.001169 36.844053 Vib (Bot) 0.222496D-59 -59.652678 -137.355366 Vib (Bot) 1 0.336240D+01 0.526649 1.212654 Vib (Bot) 2 0.178330D+01 0.251226 0.578468 Vib (Bot) 3 0.116312D+01 0.065624 0.151104 Vib (Bot) 4 0.912101D+00 -0.039957 -0.092005 Vib (Bot) 5 0.663418D+00 -0.178213 -0.410349 Vib (Bot) 6 0.632994D+00 -0.198601 -0.457295 Vib (Bot) 7 0.528955D+00 -0.276582 -0.636853 Vib (Bot) 8 0.505135D+00 -0.296593 -0.682930 Vib (Bot) 9 0.453816D+00 -0.343120 -0.790064 Vib (Bot) 10 0.386185D+00 -0.413204 -0.951438 Vib (Bot) 11 0.358486D+00 -0.445528 -1.025866 Vib (Bot) 12 0.302080D+00 -0.519878 -1.197063 Vib (Bot) 13 0.277559D+00 -0.556645 -1.281723 Vib (Bot) 14 0.242537D+00 -0.615222 -1.416601 Vib (Bot) 15 0.238790D+00 -0.621984 -1.432172 Vib (V=0) 0.160232D+03 2.204749 5.076622 Vib (V=0) 1 0.389937D+01 0.590994 1.360815 Vib (V=0) 2 0.235207D+01 0.371451 0.855297 Vib (V=0) 3 0.176603D+01 0.246999 0.568736 Vib (V=0) 4 0.154016D+01 0.187565 0.431885 Vib (V=0) 5 0.133074D+01 0.124092 0.285733 Vib (V=0) 6 0.130665D+01 0.116159 0.267465 Vib (V=0) 7 0.122787D+01 0.089152 0.205280 Vib (V=0) 8 0.121075D+01 0.083053 0.191237 Vib (V=0) 9 0.117524D+01 0.070126 0.161472 Vib (V=0) 10 0.113177D+01 0.053760 0.123787 Vib (V=0) 11 0.111523D+01 0.047366 0.109064 Vib (V=0) 12 0.108417D+01 0.035097 0.080813 Vib (V=0) 13 0.107187D+01 0.030143 0.069408 Vib (V=0) 14 0.105572D+01 0.023549 0.054223 Vib (V=0) 15 0.105409D+01 0.022879 0.052682 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730981D+06 5.863906 13.502143 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015752 0.000034182 -0.000040562 2 6 -0.000015292 -0.000046484 0.000061626 3 6 -0.000010642 -0.000018102 -0.000009617 4 6 0.000026065 0.000017694 -0.000019465 5 6 -0.000039226 -0.000032128 -0.000057586 6 6 0.000051782 -0.000002189 0.000002345 7 1 0.000017228 0.000003708 0.000023224 8 1 -0.000007949 0.000001510 -0.000010388 9 1 -0.000000314 0.000031930 0.000009198 10 1 -0.000014254 -0.000006381 -0.000018715 11 8 -0.000023691 0.000076409 -0.000020342 12 8 0.000014525 0.000024119 0.000006832 13 16 0.000035216 -0.000114288 0.000055991 14 6 0.000003261 0.000040762 0.000024062 15 1 0.000006138 -0.000001536 0.000005287 16 1 -0.000002826 0.000003972 -0.000010208 17 6 -0.000028967 -0.000022634 0.000008456 18 1 0.000000263 0.000001342 -0.000002801 19 1 0.000004435 0.000008111 -0.000007336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114288 RMS 0.000030078 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074005 RMS 0.000014212 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 --- 0.00237 0.00775 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02932 Eigenvalues --- 0.03436 0.03847 0.04408 0.04495 0.04933 Eigenvalues --- 0.05571 0.05671 0.08165 0.08477 0.08556 Eigenvalues --- 0.08651 0.09524 0.09725 0.09956 0.10555 Eigenvalues --- 0.10639 0.10683 0.13684 0.14405 0.14872 Eigenvalues --- 0.15878 0.16367 0.19901 0.25076 0.25900 Eigenvalues --- 0.26170 0.26821 0.26904 0.27139 0.27829 Eigenvalues --- 0.28046 0.28223 0.30536 0.32660 0.34453 Eigenvalues --- 0.36095 0.43420 0.48651 0.64708 0.77172 Eigenvalues --- 0.78164 Angle between quadratic step and forces= 66.59 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048982 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84949 -0.00003 0.00000 -0.00012 -0.00012 2.84936 R2 2.53819 0.00002 0.00000 0.00004 0.00004 2.53823 R3 2.04080 -0.00001 0.00000 -0.00003 -0.00003 2.04077 R4 2.89137 0.00000 0.00000 -0.00002 -0.00002 2.89135 R5 2.09378 0.00001 0.00000 0.00004 0.00004 2.09383 R6 2.73367 0.00002 0.00000 0.00007 0.00007 2.73373 R7 2.80693 0.00001 0.00000 -0.00001 -0.00001 2.80692 R8 2.51875 0.00005 0.00000 0.00005 0.00005 2.51880 R9 2.84712 0.00001 0.00000 0.00016 0.00016 2.84728 R10 2.52448 -0.00002 0.00000 -0.00003 -0.00003 2.52445 R11 2.82306 -0.00003 0.00000 -0.00008 -0.00008 2.82298 R12 2.08750 -0.00002 0.00000 -0.00005 -0.00005 2.08746 R13 3.55499 -0.00006 0.00000 -0.00056 -0.00056 3.55444 R14 2.04810 0.00000 0.00000 0.00001 0.00001 2.04811 R15 3.20622 0.00007 0.00000 0.00050 0.00050 3.20672 R16 2.75201 -0.00003 0.00000 -0.00006 -0.00006 2.75194 R17 2.04387 0.00001 0.00000 0.00001 0.00001 2.04388 R18 2.04358 0.00001 0.00000 0.00001 0.00001 2.04359 R19 2.04052 0.00000 0.00000 -0.00001 -0.00001 2.04051 R20 2.04230 0.00001 0.00000 0.00004 0.00004 2.04233 A1 2.00908 0.00000 0.00000 0.00001 0.00001 2.00909 A2 2.07892 0.00001 0.00000 0.00010 0.00010 2.07902 A3 2.19477 -0.00001 0.00000 -0.00010 -0.00010 2.19467 A4 1.89171 0.00001 0.00000 -0.00006 -0.00006 1.89165 A5 2.00653 0.00000 0.00000 0.00001 0.00001 2.00654 A6 1.90216 0.00000 0.00000 0.00018 0.00018 1.90235 A7 1.99785 0.00000 0.00000 0.00009 0.00009 1.99794 A8 1.85266 0.00000 0.00000 -0.00010 -0.00010 1.85256 A9 1.80300 0.00000 0.00000 -0.00013 -0.00013 1.80287 A10 1.95383 -0.00001 0.00000 -0.00018 -0.00018 1.95365 A11 2.13643 0.00001 0.00000 0.00012 0.00012 2.13655 A12 2.19290 0.00000 0.00000 0.00006 0.00006 2.19296 A13 1.96567 0.00001 0.00000 0.00011 0.00011 1.96579 A14 2.17895 0.00001 0.00000 0.00003 0.00003 2.17898 A15 2.13849 -0.00002 0.00000 -0.00014 -0.00014 2.13835 A16 1.94055 -0.00001 0.00000 0.00008 0.00008 1.94064 A17 1.98341 -0.00001 0.00000 -0.00036 -0.00036 1.98305 A18 1.79837 0.00000 0.00000 0.00002 0.00002 1.79839 A19 1.97855 0.00001 0.00000 0.00005 0.00005 1.97860 A20 1.82082 0.00001 0.00000 -0.00003 -0.00003 1.82079 A21 1.92626 -0.00001 0.00000 0.00028 0.00028 1.92654 A22 2.02699 0.00001 0.00000 -0.00001 -0.00001 2.02699 A23 2.18579 -0.00001 0.00000 -0.00011 -0.00011 2.18568 A24 2.06973 0.00001 0.00000 0.00010 0.00010 2.06983 A25 2.04356 -0.00002 0.00000 -0.00003 -0.00003 2.04353 A26 1.68760 0.00000 0.00000 -0.00011 -0.00011 1.68749 A27 1.86112 0.00001 0.00000 0.00019 0.00019 1.86131 A28 1.94746 0.00000 0.00000 -0.00009 -0.00009 1.94737 A29 2.15700 0.00000 0.00000 -0.00003 -0.00003 2.15696 A30 2.15408 0.00000 0.00000 -0.00006 -0.00006 2.15403 A31 1.97210 0.00000 0.00000 0.00009 0.00009 1.97219 A32 2.15878 0.00000 0.00000 0.00005 0.00005 2.15884 A33 2.15430 0.00000 0.00000 -0.00004 -0.00004 2.15426 A34 1.97008 0.00000 0.00000 -0.00001 -0.00001 1.97007 D1 -0.91286 0.00000 0.00000 -0.00033 -0.00033 -0.91319 D2 3.10995 0.00000 0.00000 -0.00042 -0.00042 3.10953 D3 1.09617 0.00000 0.00000 -0.00038 -0.00038 1.09579 D4 2.25800 -0.00001 0.00000 -0.00088 -0.00088 2.25712 D5 -0.00238 -0.00001 0.00000 -0.00097 -0.00097 -0.00335 D6 -2.01616 -0.00001 0.00000 -0.00094 -0.00094 -2.01709 D7 -0.00186 0.00000 0.00000 0.00019 0.00019 -0.00167 D8 -3.10312 0.00000 0.00000 0.00060 0.00060 -3.10252 D9 3.10823 0.00001 0.00000 0.00078 0.00078 3.10901 D10 0.00697 0.00001 0.00000 0.00120 0.00120 0.00817 D11 0.94664 0.00000 0.00000 0.00048 0.00048 0.94712 D12 -2.18746 0.00000 0.00000 0.00056 0.00056 -2.18690 D13 -3.07134 0.00000 0.00000 0.00052 0.00052 -3.07082 D14 0.07775 0.00000 0.00000 0.00060 0.00060 0.07835 D15 -1.09449 -0.00001 0.00000 0.00035 0.00035 -1.09414 D16 2.05460 0.00000 0.00000 0.00042 0.00042 2.05503 D17 -0.92554 0.00001 0.00000 0.00062 0.00062 -0.92492 D18 1.10856 0.00001 0.00000 0.00059 0.00059 1.10916 D19 -3.06681 0.00001 0.00000 0.00059 0.00059 -3.06622 D20 -0.10820 0.00000 0.00000 -0.00059 -0.00059 -0.10879 D21 3.02084 0.00001 0.00000 -0.00050 -0.00050 3.02035 D22 3.02560 0.00000 0.00000 -0.00067 -0.00067 3.02493 D23 -0.12854 0.00000 0.00000 -0.00058 -0.00058 -0.12912 D24 3.13210 0.00000 0.00000 -0.00023 -0.00023 3.13187 D25 -0.01015 -0.00001 0.00000 -0.00035 -0.00035 -0.01050 D26 -0.00093 0.00000 0.00000 -0.00014 -0.00014 -0.00107 D27 3.14000 -0.00001 0.00000 -0.00026 -0.00026 3.13974 D28 -0.78956 0.00001 0.00000 0.00052 0.00052 -0.78904 D29 -3.04696 0.00001 0.00000 0.00069 0.00069 -3.04627 D30 1.15180 0.00002 0.00000 0.00053 0.00053 1.15233 D31 2.36425 0.00000 0.00000 0.00043 0.00043 2.36468 D32 0.10684 0.00000 0.00000 0.00060 0.00060 0.10745 D33 -1.97758 0.00001 0.00000 0.00044 0.00044 -1.97713 D34 3.13576 0.00000 0.00000 -0.00006 -0.00006 3.13570 D35 0.00229 -0.00001 0.00000 -0.00035 -0.00035 0.00194 D36 -0.01957 0.00001 0.00000 0.00004 0.00004 -0.01953 D37 3.13014 0.00000 0.00000 -0.00025 -0.00025 3.12989 D38 0.88494 -0.00001 0.00000 -0.00035 -0.00035 0.88459 D39 -2.29417 -0.00001 0.00000 -0.00073 -0.00073 -2.29490 D40 -3.13828 -0.00001 0.00000 -0.00073 -0.00073 -3.13901 D41 -0.03420 -0.00001 0.00000 -0.00112 -0.00112 -0.03532 D42 -1.04205 -0.00001 0.00000 -0.00039 -0.00039 -1.04244 D43 2.06203 -0.00001 0.00000 -0.00078 -0.00078 2.06125 D44 -1.02128 0.00000 0.00000 0.00037 0.00037 -1.02091 D45 -3.02726 0.00000 0.00000 0.00046 0.00046 -3.02680 D46 1.00734 0.00000 0.00000 0.00046 0.00046 1.00780 D47 -0.99864 0.00000 0.00000 0.00055 0.00055 -0.99809 D48 3.13835 0.00001 0.00000 0.00064 0.00064 3.13900 D49 1.13237 0.00001 0.00000 0.00073 0.00073 1.13311 D50 -0.06764 0.00000 0.00000 -0.00064 -0.00064 -0.06828 D51 1.86753 0.00000 0.00000 -0.00050 -0.00050 1.86703 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001879 0.001800 NO RMS Displacement 0.000490 0.001200 YES Predicted change in Energy=-1.242333D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RPM6|ZDO|C8H8O2S1|JR3915|28-Jan-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-2.8851330473,-0.4136138194,-0.5975220424|C, -2.3116167477,0.7675885404,-1.3388394413|C,-1.0164133424,1.1913901393, -0.6432164918|C,-0.0626447485,0.0606192466,-0.5091233435|C,-0.65464733 8,-1.2524605212,-0.9510440755|C,-2.0332930292,-1.4341024256,-0.4050778 939|H,-3.9216223211,-0.3913006887,-0.2950853602|H,-3.0250626472,1.5948 653179,-1.5238596837|H,0.0057994228,-2.1193106713,-0.7703381562|H,-2.2 810461931,-2.3732360754,0.075842011|O,-1.9344158743,0.3490518349,-2.67 11986026|O,-1.633020077,-2.1718956834,-3.2803623894|S,-0.914501225,-1. 0009674354,-2.7971807417|C,-0.8102555668,2.436420278,-0.2143485258|H,0 .093798658,2.7545980241,0.2868902998|H,-1.5308481417,3.2340696474,-0.3 324983764|C,1.1920207983,0.1691240658,-0.0634010036|H,1.8683763266,-0. 6672402084,0.0314748521|H,1.6346456235,1.1047662447,0.2474810453||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-0.034088|RMSD=1.724e-009|RMSF=3.008 e-005|ZeroPoint=0.1344823|Thermal=0.1440773|Dipole=0.7429759,0.740823, 1.0977507|DipoleDeriv=-0.4634316,-0.0557865,0.0791833,0.1179791,-0.359 7168,-0.0780918,-0.0202693,-0.0771725,-0.3402069,0.0838349,0.4287795,- 0.0136065,0.1931513,0.2397835,0.1573244,-0.0163812,0.3555272,0.7807122 ,0.0936889,-0.0794006,0.0292691,-0.0801385,-0.1805146,-0.0753029,0.058 3405,-0.0170518,-0.0867146,0.1273186,-0.0147865,0.0527375,0.1825949,0. 4509309,0.2887163,-0.0716246,0.0564132,0.1047422,-0.5324317,0.0357017, 0.0716989,-0.0732922,-0.5380712,-0.0031722,-0.06891,-0.0747637,-0.6908 859,0.2001619,-0.0733014,-0.2241919,-0.1040654,-0.1341082,0.0471977,-0 .0412463,0.0520747,-0.0503547,0.332059,-0.0213769,-0.049372,0.0002819, 0.1040225,0.0236618,-0.054047,0.0556843,0.1767086,0.1433805,-0.0784299 ,0.017351,-0.1079068,0.1468414,-0.0365941,0.0794291,-0.1042672,0.02615 47,0.1798255,-0.0863755,0.0427211,-0.0722487,0.2183608,-0.0878824,0.00 01484,-0.0225928,0.1237275,0.0711742,0.0615549,-0.0057737,0.0307525,0. 2627674,-0.0686125,0.0031681,-0.0688578,0.1834701,-0.5267781,0.1568297 ,0.1145114,0.0878627,-0.9229584,-0.1409313,0.131522,-0.3701483,-0.8826 507,-0.6101344,-0.3759518,-0.4252242,0.0290124,-0.9755838,-0.6056469,0 .1254352,-0.0049836,-0.7397869,1.1036506,0.1233589,0.374177,-0.1936245 ,1.8253848,0.6170205,-0.1118739,0.257881,1.4993933,-0.3965157,-0.02830 7,-0.0207682,0.0324799,-0.4474769,-0.0182762,-0.0066983,-0.0546689,-0. 3895575,0.1472864,0.1526044,0.0314718,0.0330084,0.1651716,0.0120543,-0 .0062037,0.0630826,0.2115755,0.1831469,-0.1308329,-0.0357017,-0.052712 ,0.2826282,0.0158619,-0.009564,-0.0284016,0.1538068,-0.5957702,0.00251 59,-0.0864571,-0.0436568,-0.4794455,-0.0498282,-0.0203251,-0.0065259,- 0.4690459,0.2592331,-0.0488593,0.0355579,-0.1439326,0.1937929,-0.05871 77,-0.0020385,-0.0149599,0.1786058,0.2003196,0.032044,0.0124001,0.1644 16,0.148227,0.0612269,0.031116,0.0037644,0.2102915|Polar=94.8329482,-1 0.5000934,112.4363658,16.8467655,21.8631252,75.6507784|HyperPolar=0.65 42193,46.9041559,120.0902477,40.2323678,100.173042,42.990719,38.610120 6,-29.5472773,28.7718861,-68.2576688|PG=C01 [X(C8H8O2S1)]|NImag=0||0.6 4050332,-0.20530220,0.61496785,-0.06062302,-0.14694236,0.24521619,-0.0 8214059,-0.03679937,0.02129373,0.45751375,-0.05720391,-0.16046695,0.06 092502,-0.03226515,0.50355803,0.03360658,0.04748617,-0.08594109,0.0214 4214,-0.04052102,0.38353221,-0.02234380,-0.02378985,0.00235753,-0.1614 5905,-0.02517349,-0.04974937,0.45416644,-0.02769489,-0.01597164,-0.001 93123,-0.03031203,-0.05940442,-0.00986110,0.02420655,0.87909086,0.0035 6715,0.00174787,0.00728067,-0.05107173,-0.00854752,-0.07190229,0.13663 209,0.19938598,0.28081907,-0.00620014,-0.00092684,-0.00052159,-0.03586 851,0.01649600,-0.01408203,-0.13011936,0.07968891,-0.00711315,0.854267 74,-0.00003105,-0.00216921,-0.00002938,0.01213725,0.00682644,0.0070660 8,0.09262760,-0.15763856,0.01763096,0.00616278,0.50504465,-0.00053846, 0.00115979,0.00010959,-0.01666869,0.00634019,0.00243415,-0.00498880,0. 01368217,-0.06670276,0.23873099,0.06629634,0.25278145,-0.05316293,0.02 693418,0.00844388,-0.00683458,0.00042701,0.00257560,0.00676399,0.01062 327,0.00166820,-0.07493583,-0.04593496,-0.01848477,0.50906522,0.024204 87,0.00619307,-0.00627457,0.00172977,-0.00903705,0.00115579,0.00327584 ,-0.04424835,-0.00809888,-0.05518122,-0.18040499,-0.04841673,-0.012637 31,0.49106086,0.01212969,-0.01319432,0.00918967,-0.00015236,0.00192148 ,-0.01550899,-0.00049528,-0.00608037,0.00695201,-0.01213977,-0.0339638 8,-0.06477306,-0.01304593,0.01361114,0.26475420,-0.26607743,0.22771374 ,-0.03867456,0.01658601,0.00957837,-0.01590919,-0.00074864,-0.00236883 ,0.00145317,-0.02728890,-0.02722168,0.00343700,-0.20535830,-0.01002164 ,0.04508472,0.59043825,0.25591977,-0.35852081,0.05382218,0.00696005,-0 .04969434,0.02633879,-0.00167161,-0.00680018,0.00085465,-0.02681122,-0 .00930221,0.00540347,-0.03235156,-0.06247624,0.01304282,-0.19292884,0. 66913872,-0.05040756,0.06203953,-0.07012630,-0.00571552,0.02351169,-0. 00128351,0.00016967,0.00068267,0.00018097,-0.00224531,0.00267584,0.005 42406,0.07218273,0.00603634,-0.07579018,-0.05404202,-0.16482659,0.2438 4861,-0.20993954,0.00332271,0.04960678,-0.01493368,-0.00893649,0.01174 317,-0.00028599,-0.00007046,0.00009277,0.00031158,-0.00017138,-0.00018 010,0.00033256,0.00199761,0.00107734,-0.03092043,0.01405105,0.00474848 ,0.25518909,0.00242942,-0.03432468,-0.00357934,-0.02011664,-0.00323089 ,0.01138335,-0.00069931,-0.00130205,0.00060082,0.00029341,-0.00009134, -0.00021842,0.00241230,-0.00057286,0.00276393,0.02630577,-0.00340883,- 0.00404371,-0.00992806,0.04514422,0.04956358,-0.00289560,-0.05446841,0 .01650768,0.00818804,0.00011676,-0.00026621,0.00108015,-0.00089666,0.0 0055162,0.00033074,-0.00040103,0.00083867,0.00271887,0.00623788,-0.000 36055,-0.00032231,0.00570142,-0.06651806,-0.00778006,0.04600484,0.0061 7922,-0.00361413,0.00103028,-0.10468874,0.08284324,-0.02093375,-0.0266 9140,0.01295583,-0.01234881,-0.00180907,-0.00100763,-0.00115748,0.0004 8248,-0.00011469,-0.00007824,-0.00100117,-0.00117556,0.00087673,0.0006 5660,-0.00059059,0.00021344,0.13804456,0.00883515,-0.02736354,0.012613 61,0.08210183,-0.12890524,0.02438674,0.00087427,0.00519514,0.00069994, -0.00102966,-0.00050211,-0.00061706,-0.00025147,0.00033652,0.00015108, -0.00098728,-0.00147337,0.00128647,-0.00019635,-0.00021287,0.00023018, -0.10497126,0.16852379,-0.00493346,0.01582732,-0.00210963,-0.02151925, 0.02518355,-0.03613823,-0.01377368,0.00643640,-0.00138271,-0.00122832, -0.00087530,-0.00046912,-0.00060709,0.00031057,0.00098403,0.00095669,0 .00157648,-0.00025674,0.00000734,0.00033420,0.00001843,0.02071375,-0.0 2333243,0.05264856,-0.00242509,-0.00065007,0.00112656,0.00025209,0.000 31625,-0.00011117,-0.00045701,-0.00133778,-0.00054717,0.00735657,-0.00 332440,0.00141240,-0.09809573,0.08347049,-0.01691020,-0.03114173,0.018 83977,0.00245686,-0.00032144,0.00033742,0.00006244,-0.00005829,0.00001 657,-0.00002097,0.12734375,-0.00083875,0.00009857,0.00051814,-0.000140 12,-0.00010803,-0.00032333,-0.00080294,-0.00189767,-0.00069050,0.00784 276,-0.03552489,-0.00146173,0.08364398,-0.14458096,0.02147455,0.008248 41,0.00157514,-0.00185575,0.00001780,0.00009595,-0.00010099,0.00001540 ,-0.00003082,0.00003099,-0.10152446,0.18354241,0.00164566,0.00053776,0 .00008043,0.00032966,-0.00041614,0.00040049,-0.00061043,-0.00103372,0. 00015515,0.00284217,-0.00731641,0.00454600,-0.02090362,0.02669962,-0.0 3831739,0.00830195,-0.00625568,0.00436228,0.00008740,-0.00022039,-0.00 000782,0.00002558,-0.00005629,-0.00024831,0.02101216,-0.02772082,0.045 63717,0.00379104,0.01880502,-0.00757643,-0.00096552,0.00217971,0.00229 174,0.00001926,0.00022195,-0.00027511,-0.00115155,0.00037803,0.0011074 2,-0.01721264,-0.02152559,0.01728122,-0.04243427,-0.03847458,0.0171141 6,0.00014624,0.00030028,-0.00078914,0.00027107,0.00016424,-0.00026698, -0.00045152,-0.00054420,0.00036098,0.05916091,0.00519767,-0.03201797,0 .01502026,0.00149778,-0.00065059,0.00380068,0.00016186,0.00040981,-0.0 0043447,0.00009604,-0.00021287,-0.00008949,-0.00893677,-0.00456189,0.0 0809016,-0.03750964,-0.17671407,0.06959720,0.00060573,-0.00043159,-0.0 0089467,-0.00007993,-0.00035219,0.00008440,-0.00000995,0.00077591,-0.0 0030760,0.03909409,0.21374620,-0.00226891,0.01225398,0.00086553,0.0021 3144,0.00357769,0.00619327,0.00013790,0.00026112,-0.00038903,0.0010330 1,-0.00033307,-0.00057991,0.01034457,0.01175221,-0.00065931,0.01821751 ,0.06874074,-0.07781597,-0.00088297,-0.00079816,-0.00128129,-0.0001004 9,-0.00002567,-0.00019906,0.00029954,-0.00006143,0.00022111,-0.0287107 7,-0.09515105,0.07333249,-0.00317099,-0.01249492,0.02644382,-0.0345921 3,0.01621030,0.01514692,0.00427385,-0.00546862,-0.01496072,-0.00018757 ,0.00298667,-0.00069089,-0.00019712,0.00918349,-0.01516834,-0.00856792 ,0.00151027,0.00158647,-0.00021863,-0.00070692,0.00027176,-0.00960710, 0.01541320,0.01964822,0.00014528,-0.00049142,-0.00049371,0.00030776,0. 00038278,-0.00053250,0.10382619,-0.00569437,0.01565188,0.01229053,0.01 027603,-0.05583761,-0.01684351,-0.00432740,-0.00470035,-0.02401971,-0. 00065376,-0.00490545,0.00002084,0.00711524,-0.00732927,0.01765820,0.01 029846,-0.00354884,0.00010664,-0.00056208,-0.00147829,-0.00138893,0.01 519183,-0.01514143,-0.02523250,-0.00041756,0.00081705,0.00135946,-0.00 076199,-0.00063595,-0.00157616,-0.08522639,0.19072889,0.01979424,0.019 15654,-0.04636363,0.03333308,-0.03593569,-0.18469052,-0.01544684,-0.02 119883,-0.04648503,-0.00132572,-0.00354052,-0.00120245,-0.01744396,0.0 1266147,0.00900123,0.00808192,-0.00052531,-0.00102746,-0.00044300,0.00 150444,-0.00129161,0.01132849,-0.01337344,-0.00817545,0.00007464,0.000 20738,-0.00346479,-0.00051627,-0.00058176,0.00104163,-0.04377644,0.048 21754,0.32528762,0.00145551,-0.00062035,0.00115811,0.00271356,-0.00190 306,0.00117590,0.00013469,-0.00007727,0.00027369,0.00093133,0.00250331 ,0.00002319,0.00019904,-0.00376803,-0.01376665,-0.00296242,0.00036544, 0.00123166,-0.00054011,-0.00030132,-0.00021013,-0.00013366,-0.00006740 ,-0.00144794,0.00046183,-0.00098205,0.00007171,-0.00015317,-0.00034125 ,-0.00012999,0.00332234,0.00806666,-0.00386890,0.12093983,0.00109919,0 .00019368,-0.00041658,0.00005835,-0.00235818,0.00578259,0.00020419,-0. 00057240,-0.00042773,0.00138064,0.00388455,0.00054602,-0.00238431,-0.0 0087742,-0.01216313,-0.00293594,0.00048201,-0.00033193,-0.00064918,-0. 00017419,0.00021911,-0.00015960,0.00023544,-0.00123751,0.00095769,-0.0 0250871,-0.00081636,-0.00014563,-0.00102882,-0.00000423,0.00198543,-0. 02149008,-0.01131582,0.17565437,0.31582054,0.00035729,-0.00054837,-0.0 0063745,0.00139258,-0.00017490,0.00064725,-0.00016808,-0.00016844,0.00 027527,-0.00028318,0.00143813,-0.00420931,-0.01724030,-0.01765094,-0.0 1175766,-0.00014810,-0.00077638,-0.00086275,-0.00050606,-0.00005272,0. 00009654,-0.00012669,0.00020649,-0.00039640,0.00091284,-0.00019871,-0. 00003299,-0.00025766,-0.00003968,0.00041307,-0.00533896,-0.00520607,0. 00183375,0.07795224,0.13363173,0.08774941,-0.00485571,0.00770582,-0.00 322174,-0.02451730,0.02157969,0.02767413,0.00095825,-0.00141303,-0.003 97662,-0.00375658,-0.01092379,-0.01200882,-0.03053076,0.00156795,0.015 23079,0.00886750,-0.00310357,0.01216138,0.00037572,0.00042506,-0.00015 957,-0.00027361,0.00125841,0.00357373,-0.00179507,0.00633909,-0.012502 97,-0.00127862,-0.00036787,0.00043708,-0.05498256,0.04901929,0.0137577 4,-0.12608441,-0.17410892,-0.05612350,0.23941680,-0.00006949,-0.007671 07,0.00421638,0.02370732,-0.01529603,-0.04018359,-0.00171091,-0.000892 48,0.00232974,-0.00496537,-0.00106118,-0.01541756,0.00208826,-0.029602 85,0.00196278,-0.00891006,0.00242753,0.00642939,0.00034990,0.00002990, 0.00064340,0.00093203,-0.00041546,0.00095613,0.00465113,-0.00074281,0. 01635828,0.00052624,0.00156608,0.00111205,0.05901668,-0.09429455,0.003 50445,-0.17791562,-0.29085828,-0.10949323,0.10091911,0.43890134,-0.000 28608,0.00358736,-0.00221357,0.01389920,-0.02316148,0.00394748,0.00097 541,-0.00208838,-0.00213854,-0.01464203,-0.01992704,-0.02250677,0.0109 3285,0.01627480,-0.09299313,0.02369739,0.00434915,-0.03188643,0.001053 76,0.00031553,-0.00006556,0.00125382,-0.00166059,-0.00388728,-0.009213 92,0.01074111,-0.01310006,0.00040831,0.00070580,-0.00129934,0.01782721 ,-0.00557237,-0.04432381,-0.06243248,-0.11335184,-0.07317942,0.0153889 7,0.12763037,0.28379664,-0.00165241,-0.00114895,-0.00112047,-0.0112971 9,-0.02517570,-0.01286385,-0.07786759,-0.07623323,-0.03034774,0.004188 51,0.01708744,0.00476778,-0.00066251,0.00246033,0.00029014,-0.00047404 ,-0.00010474,0.00023158,0.00001013,-0.00010383,0.00037056,-0.00092530, -0.00055161,-0.00069112,0.00011887,0.00028566,0.00017838,0.00014712,0. 00015495,-0.00000193,0.00005297,-0.00250808,-0.00327054,0.00014850,-0. 00027430,-0.00005647,-0.00171150,0.00156535,-0.00059139,0.38433913,-0. 00084129,0.00016609,-0.00060779,-0.01905912,-0.01871585,-0.01609274,-0 .07992649,-0.53263452,-0.16483791,0.02026286,-0.04806550,-0.00532803,0 .00121121,-0.00218065,-0.00037110,0.00021800,0.00013067,-0.00001674,0. 00017530,-0.00010901,0.00004425,-0.00010202,-0.00015043,-0.00010645,-0 .00024282,-0.00021230,-0.00020141,0.00005766,0.00013446,0.00003825,-0. 00165969,0.00039964,-0.00003583,-0.00042602,-0.00047797,-0.00030683,0. 00084752,0.00038703,0.00142230,0.03398734,0.79055130,-0.00112320,-0.00 010442,-0.00052003,-0.01256341,-0.01811947,-0.00492715,-0.03155178,-0. 16387637,-0.11474593,0.00457369,-0.00596972,0.00524625,-0.00021272,0.0 0039473,0.00090221,-0.00009765,0.00005850,0.00009275,0.00008327,-0.000 24817,0.00007096,-0.00041607,-0.00026073,-0.00044303,-0.00001343,0.000 07970,-0.00004519,0.00007972,0.00010083,-0.00001510,-0.00034935,-0.001 37801,-0.00129437,-0.00007978,-0.00026102,0.00005705,-0.00047945,0.001 12705,-0.00026051,0.12660687,0.19375031,0.23960907,0.00053773,0.000526 46,0.00042757,0.00092809,0.00030485,-0.00340100,-0.00671084,-0.0134167 3,-0.00939500,0.00032117,-0.00099758,0.00129860,-0.00021425,0.00012002 ,0.00005840,0.00020390,0.00000022,-0.00004540,-0.00007455,0.00004897,- 0.00008000,-0.00013755,0.00014448,-0.00000493,0.00004870,-0.00000041,0 .00001838,-0.00007317,-0.00009649,-0.00000486,-0.00027445,-0.00009156, -0.00009418,0.00012595,0.00017447,0.00011707,-0.00005530,-0.00038563,- 0.00037073,-0.16951655,-0.04750957,-0.07120502,0.19343671,0.00001983,0 .00013751,0.00006226,0.00082785,-0.00157731,-0.00214701,-0.02728030,-0 .01936039,-0.01923398,-0.00073910,-0.00148426,0.00037299,0.00001977,0. 00032225,0.00020076,0.00001591,0.00003350,0.00001605,-0.00003628,-0.00 001595,0.00001483,0.00008420,-0.00000215,0.00003835,0.00002719,-0.0000 0493,0.00001535,-0.00000285,-0.00003362,-0.00000887,-0.00019096,-0.000 54964,-0.00071695,0.00012422,0.00012375,0.00011333,-0.00041124,0.00012 790,-0.00038218,-0.04548271,-0.04981963,-0.02281958,0.05890665,0.06842 961,-0.00080112,-0.00060728,-0.00049664,-0.00386631,-0.00300780,0.0054 4819,-0.01305865,-0.01256897,-0.00359425,0.00163214,0.00006666,-0.0030 0567,-0.00003300,0.00027638,-0.00003651,-0.00020562,-0.00000121,0.0000 0596,-0.00005727,-0.00006490,0.00011135,0.00004925,0.00005030,0.000030 50,0.00002151,-0.00001485,0.00004881,0.00001474,0.00002447,0.00007107, 0.00078331,0.00154746,0.00177720,0.00011369,0.00017849,-0.00002027,0.0 0024237,-0.00086789,0.00001569,-0.07080804,-0.02408268,-0.08134661,0.0 9471431,0.03962479,0.07610114,-0.00050761,-0.00014419,-0.00016169,0.00 049045,-0.00084908,0.00147582,0.00438157,0.00520997,0.00036427,0.00092 893,0.00119939,-0.00325967,-0.00010518,-0.00032827,-0.00001922,-0.0000 2476,-0.00000729,-0.00003663,0.00011324,-0.00012174,-0.00001305,-0.000 04121,-0.00048702,-0.00018226,-0.00000570,0.00001094,-0.00001894,0.000 02225,0.00004216,0.00001544,-0.00032010,0.00013012,-0.00007920,-0.0001 7036,-0.00010084,-0.00004181,0.00032959,0.00027284,0.00038227,-0.12182 129,0.09475646,-0.01158649,-0.01829701,0.01323874,-0.00883326,0.134978 63,0.00021379,0.00014204,0.00015354,-0.00120312,-0.00183880,-0.0005683 8,0.01966733,-0.03965287,-0.00347878,0.00039194,-0.00198340,-0.0028284 8,0.00017796,-0.00016508,0.00019115,0.00008826,0.00004734,-0.00004425, -0.00011363,0.00001833,-0.00004032,-0.00062634,-0.00003569,-0.00036804 ,-0.00000913,-0.00008344,-0.00001172,-0.00004774,-0.00007487,0.0000177 4,0.00008105,0.00070089,0.00103359,0.00020557,0.00030439,0.00014789,0. 00000060,-0.00069588,-0.00032435,0.09201275,-0.13624337,0.01701408,0.0 0192244,0.00429700,-0.00027445,-0.11257943,0.17504049,0.00029068,0.000 31931,0.00003913,0.00157333,0.00035853,-0.00232041,0.00439441,-0.00998 597,0.00605600,-0.00350260,-0.00234273,0.00674101,0.00018693,-0.000332 28,-0.00048550,0.00014612,0.00001116,-0.00002834,0.00000907,0.00006596 ,0.00001178,-0.00034515,-0.00029448,0.00002832,-0.00001449,-0.00004557 ,-0.00001773,-0.00000404,-0.00000629,0.00001147,-0.00031305,-0.0002456 7,-0.00077277,-0.00003507,-0.00002391,-0.00006799,0.00001786,-0.000094 62,0.00019733,-0.01239656,0.01830807,-0.04245490,-0.01188945,0.0048687 6,0.00452871,0.02178404,-0.01079534,0.02904375,-0.00021249,0.00040371, -0.00000347,-0.00083540,0.00153274,0.00027080,-0.04104359,0.02558075,- 0.01116599,-0.52794526,-0.04091224,-0.16758296,-0.02718879,-0.02481020 ,-0.01755838,0.00082040,-0.00115593,-0.00024778,0.00021017,0.00002920, 0.00001009,-0.00021058,-0.00033567,-0.00021800,-0.00063999,-0.00041378 ,-0.00007583,-0.00016158,0.00022723,0.00001380,0.00004353,0.00018093,- 0.00065249,-0.00079756,-0.00154016,-0.00076390,0.00056866,0.00090648,0 .00299066,-0.00250369,-0.00155220,-0.00155350,-0.00054044,0.00010061,- 0.00009038,0.00023500,-0.00037195,0.00003214,0.77345623,-0.00025912,0. 00118116,0.00024747,0.00028318,-0.00355644,-0.00116222,0.02438165,0.00 002683,0.00728377,-0.03732226,-0.06915856,-0.01513757,-0.03247207,-0.0 1215715,-0.01496137,0.00053634,-0.00194412,-0.00134105,0.00017429,0.00 006960,-0.00009251,0.00042570,0.00029714,0.00042314,-0.00047888,-0.001 10380,-0.00034523,-0.00022627,0.00003393,0.00024820,-0.00062597,0.0021 5583,0.00124974,-0.00065575,-0.00071436,-0.00103141,0.00120463,-0.0024 6295,0.00186280,0.00380034,-0.00295438,0.00033178,0.00026811,-0.000692 78,-0.00018669,-0.00016818,0.00024778,0.00026235,0.01626210,0.42109468 ,-0.00006988,0.00027987,0.00023409,-0.00042628,-0.00012277,-0.00023680 ,-0.01188800,0.00825569,0.00255332,-0.16690510,-0.01710570,-0.11652094 ,-0.01705197,-0.01081834,-0.00098967,0.00065764,-0.00095396,-0.0003382 0,0.00008494,0.00000722,-0.00004159,0.00002992,-0.00002707,0.00002359, -0.00023308,-0.00021170,-0.00044001,-0.00023592,0.00010475,-0.00005770 ,-0.00045947,0.00039362,0.00056669,-0.00027519,-0.00012140,0.00000810, 0.00073456,-0.00047509,-0.00019735,-0.00026234,-0.00162854,0.00051508, -0.00008415,-0.00010841,-0.00022699,0.00017480,0.00004831,-0.00029100, 0.22384639,0.05511563,0.21276674,0.00014716,-0.00011376,-0.00002536,-0 .00029855,0.00042787,-0.00001122,-0.00153668,0.00006303,-0.00352134,-0 .03465669,0.02348685,-0.01005108,-0.00081158,0.00022414,0.00120459,-0. 00020564,0.00009122,0.00002912,-0.00007000,-0.00001021,0.00002784,-0.0 0008392,-0.00000694,-0.00005137,-0.00036881,-0.00079336,-0.00029918,0. 00001253,-0.00007389,-0.00000663,0.00018270,-0.00023862,0.00018487,0.0 0032595,0.00059013,0.00037335,-0.00047901,-0.00026062,-0.00090977,0.00 024188,-0.00037207,0.00009765,0.00013331,0.00012336,-0.00002567,-0.000 17590,0.00003680,0.00013978,-0.10788198,0.09107063,-0.00799852,0.13953 490,-0.00011144,-0.00012360,0.00000198,0.00003986,0.00016672,0.0002446 2,0.00059813,-0.00004530,-0.00115539,0.00930985,0.00217178,0.00188135, -0.00030277,-0.00057641,0.00051161,-0.00013455,-0.00022574,-0.00000555 ,0.00004203,0.00001124,0.00001721,-0.00002456,-0.00005361,-0.00006202, -0.00066560,0.00001285,-0.00029493,-0.00006977,0.00011401,-0.00003742, -0.00006113,-0.00011207,-0.00034743,-0.00019857,-0.00051692,-0.0001254 5,0.00015118,0.00097942,0.00053439,-0.00004133,0.00021649,0.00011020,- 0.00025165,-0.00000116,-0.00017080,0.00015501,-0.00015427,0.00011090,0 .09404454,-0.15148483,0.01430183,-0.11239484,0.17310406,0.00006262,0.0 0008439,-0.00008314,0.00015980,0.00007619,-0.00004774,-0.00328273,-0.0 0151253,0.00729259,-0.01262224,0.00749790,0.00352269,0.00075794,0.0003 4452,-0.00338208,0.00027141,0.00031016,0.00017678,-0.00002147,-0.00000 540,0.00000728,-0.00001502,0.00000917,-0.00001857,-0.00030163,-0.00027 903,0.00019949,0.00007797,-0.00002700,0.00003368,0.00013105,-0.0001133 9,-0.00031937,0.00005208,-0.00006454,-0.00021643,-0.00067149,-0.000113 22,-0.00002463,0.00000834,0.00011797,-0.00030594,-0.00014637,-0.000062 13,0.00030661,0.00023833,0.00014821,-0.00048084,-0.00757910,0.01313926 ,-0.04149958,0.02202629,-0.01356608,0.02708679,0.00007444,0.00019291,0 .00004001,-0.00005163,-0.00038906,-0.00034082,-0.00143456,-0.00015719, 0.00067213,-0.02438646,-0.02804498,-0.01516570,-0.00153248,0.00015224, -0.00302253,0.00028879,0.00004738,-0.00004841,-0.00004084,-0.00000320, -0.00002097,0.00002748,0.00007652,0.00004543,0.00003319,0.00012740,0.0 0003063,0.00000376,-0.00004451,0.00000880,-0.00003604,0.00020262,0.000 36176,0.00008238,0.00019401,-0.00005077,-0.00019504,-0.00071665,-0.000 36274,-0.00081508,0.00017473,-0.00020939,0.00015830,0.00065514,0.00020 804,-0.00001035,0.00015295,-0.00007414,-0.06537280,-0.06619794,-0.0196 3821,0.00599045,0.00991553,0.00085394,0.08721657,0.00012674,-0.0001027 5,-0.00008991,0.00027572,0.00012607,0.00005736,-0.00061462,0.00039869, 0.00039157,-0.01429587,-0.00542274,-0.00618819,0.00061761,0.00085825,- 0.00084527,0.00001557,0.00027391,0.00008372,-0.00007248,-0.00001675,0. 00002852,0.00001801,0.00005086,0.00001289,0.00004410,-0.00011941,0.000 02631,0.00007152,-0.00006589,-0.00000579,0.00015473,-0.00042943,0.0000 3687,0.00033671,0.00053262,0.00023563,-0.00068781,-0.00042586,-0.00095 593,0.00027022,-0.00042215,0.00006988,0.00033273,0.00007032,0.00007912 ,-0.00022943,0.00012955,-0.00013834,-0.06817590,-0.17887798,-0.0469338 3,-0.00184961,-0.02348246,-0.00598450,0.08366186,0.20692519,0.00003452 ,-0.00018762,-0.00005512,-0.00007871,-0.00007516,0.00027676,0.00061340 ,0.00052213,-0.00332814,-0.01275194,-0.01159870,-0.00043482,-0.0029084 0,-0.00064454,0.00667078,-0.00086808,-0.00084666,-0.00037681,0.0000144 0,0.00003579,0.00007623,0.00000026,0.00001383,-0.00000899,-0.00001289, -0.00008738,0.00002336,-0.00010403,0.00000342,0.00011317,0.00024439,-0 .00001872,-0.00009745,0.00019396,0.00017840,0.00029988,-0.00007418,0.0 0037502,0.00012172,-0.00004374,-0.00006535,-0.00013456,0.00008677,0.00 015172,0.00028190,-0.00020288,-0.00002052,0.00026260,-0.01967213,-0.04 590629,-0.05582786,-0.00118361,-0.00194900,0.00775290,0.03671299,0.060 11978,0.04438456||0.00001575,-0.00003418,0.00004056,0.00001529,0.00004 648,-0.00006163,0.00001064,0.00001810,0.00000962,-0.00002606,-0.000017 69,0.00001946,0.00003923,0.00003213,0.00005759,-0.00005178,0.00000219, -0.00000234,-0.00001723,-0.00000371,-0.00002322,0.00000795,-0.00000151 ,0.00001039,0.00000031,-0.00003193,-0.00000920,0.00001425,0.00000638,0 .00001871,0.00002369,-0.00007641,0.00002034,-0.00001453,-0.00002412,-0 .00000683,-0.00003522,0.00011429,-0.00005599,-0.00000326,-0.00004076,- 0.00002406,-0.00000614,0.00000154,-0.00000529,0.00000283,-0.00000397,0 .00001021,0.00002897,0.00002263,-0.00000846,-0.00000026,-0.00000134,0. 00000280,-0.00000443,-0.00000811,0.00000734|||@ THE VALUE OF PHILOSOPHY IS, IN FACT, TO BE SOUGHT LARGELY IN ITS VERY UNCERTAINTY. THE MAN WHO HAS NO TINCTURE OF PHILOSOPHY GOES THROUGH LIFE IMPRISONED IN THE PREJUDICES DERIVED FROM COMMON SENSE, FROM THE HABITUAL BELIEFS OF HIS AGE OR HIS NATION, AND FROM CONVICTIONS WHICH HAVE GROWN UP IN HIS MIND WITHOUT THE CO-OPERATION OR CONSENT OF HIS DELIBERATE REASON. TO SUCH A MAN THE WORLD TENDS TO BE DEFINITE, FINITE, OBVIOUS; COMMON OBJECTS ROUSE NO QUESTIONS, AND UNFAMILIAR POSSIBILITIES ARE CONTEMPTUOUSLY REJECTED. -- BERTRAND RUSSELL 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 Sun Jan 28 17:40:00 2018.