Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3656. 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 21-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\en do\product\PM6 minimum.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop=fu ll gfprint ---------------------------------------------------------------------- 1/10=4,14=-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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 4.80204 1.35821 0.27503 C 4.10622 2.36307 -0.32496 H 6.73752 0.61038 0.91296 C 6.18438 1.42677 0.42489 C 4.75294 3.49429 -0.8143 C 6.11634 3.57939 -0.67767 C 6.83972 2.53505 -0.05178 H 4.18287 4.30086 -1.29931 H 6.66366 4.45716 -1.05167 H 7.9315 2.62676 0.0457 S 2.70482 0.09099 0.64423 O 1.98455 1.12273 -0.00528 O 3.82405 0.53125 1.80075 C 4.03217 0.15298 0.84627 H 3.58867 -0.77329 1.14666 H 5.04968 0.18466 1.17575 C 2.57751 2.23929 -0.46391 H 2.94572 2.97251 -1.15072 H 1.5336 2.40183 -0.29439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3616 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3921 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.54 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.3919 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.54 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.1003 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.3729 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.3729 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.1003 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4162 calculate D2E/DX2 analytically ! ! R11 R(6,9) 1.1 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0999 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.416 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.6685 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.3441 calculate D2E/DX2 analytically ! ! R16 R(12,17) 1.3449 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.07 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.2342 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 119.0492 calculate D2E/DX2 analytically ! ! A3 A(4,1,14) 119.6705 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 121.1494 calculate D2E/DX2 analytically ! ! A5 A(1,2,17) 119.1915 calculate D2E/DX2 analytically ! ! A6 A(5,2,17) 119.659 calculate D2E/DX2 analytically ! ! A7 A(1,4,3) 120.6903 calculate D2E/DX2 analytically ! ! A8 A(1,4,7) 118.4473 calculate D2E/DX2 analytically ! ! A9 A(3,4,7) 120.8623 calculate D2E/DX2 analytically ! ! A10 A(2,5,6) 118.478 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 120.6624 calculate D2E/DX2 analytically ! ! A12 A(6,5,8) 120.8596 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 120.3669 calculate D2E/DX2 analytically ! ! A14 A(5,6,9) 120.6492 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 118.9839 calculate D2E/DX2 analytically ! ! A16 A(4,7,6) 120.3239 calculate D2E/DX2 analytically ! ! A17 A(4,7,10) 120.685 calculate D2E/DX2 analytically ! ! A18 A(6,7,10) 118.991 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 117.8315 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 122.5253 calculate D2E/DX2 analytically ! ! A21 A(13,11,14) 38.8491 calculate D2E/DX2 analytically ! ! A22 A(11,12,17) 122.4853 calculate D2E/DX2 analytically ! ! A23 A(1,14,11) 118.2964 calculate D2E/DX2 analytically ! ! A24 A(1,14,16) 67.3969 calculate D2E/DX2 analytically ! ! A25 A(11,14,15) 65.9804 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 109.4712 calculate D2E/DX2 analytically ! ! A27 A(2,17,12) 118.2707 calculate D2E/DX2 analytically ! ! A28 A(2,17,18) 70.1981 calculate D2E/DX2 analytically ! ! A29 A(2,17,19) 160.3839 calculate D2E/DX2 analytically ! ! A30 A(12,17,18) 159.9756 calculate D2E/DX2 analytically ! ! A31 A(12,17,19) 69.0188 calculate D2E/DX2 analytically ! ! A32 A(18,17,19) 109.4712 calculate D2E/DX2 analytically ! ! A33 L(1,14,15,16,-1) 176.8681 calculate D2E/DX2 analytically ! ! A34 L(11,14,16,15,-1) 175.4516 calculate D2E/DX2 analytically ! ! A35 L(1,14,15,16,-2) 188.5502 calculate D2E/DX2 analytically ! ! A36 L(11,14,16,15,-2) 188.7734 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) 0.2016 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,17) -179.9028 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,5) 177.7219 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,17) -2.3825 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 179.8798 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) -0.201 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,3) 2.3747 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,7) -177.7061 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,11) 4.7888 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,16) -167.02 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,11) -177.6514 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,16) 10.5398 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,6) -0.0992 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,8) 179.8979 calculate D2E/DX2 analytically ! ! D15 D(17,2,5,6) -179.9943 calculate D2E/DX2 analytically ! ! D16 D(17,2,5,8) 0.0028 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,12) -1.1981 calculate D2E/DX2 analytically ! ! D18 D(1,2,17,18) -161.2839 calculate D2E/DX2 analytically ! ! D19 D(1,2,17,19) 106.1348 calculate D2E/DX2 analytically ! ! D20 D(5,2,17,12) 178.6991 calculate D2E/DX2 analytically ! ! D21 D(5,2,17,18) 18.6132 calculate D2E/DX2 analytically ! ! D22 D(5,2,17,19) -73.9681 calculate D2E/DX2 analytically ! ! D23 D(1,4,7,6) 0.1037 calculate D2E/DX2 analytically ! ! D24 D(1,4,7,10) -179.906 calculate D2E/DX2 analytically ! ! D25 D(3,4,7,6) -179.9773 calculate D2E/DX2 analytically ! ! D26 D(3,4,7,10) 0.013 calculate D2E/DX2 analytically ! ! D27 D(2,5,6,7) 0.003 calculate D2E/DX2 analytically ! ! D28 D(2,5,6,9) 179.9841 calculate D2E/DX2 analytically ! ! D29 D(8,5,6,7) -179.9941 calculate D2E/DX2 analytically ! ! D30 D(8,5,6,9) -0.013 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,4) -0.0078 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,10) -179.9982 calculate D2E/DX2 analytically ! ! D33 D(9,6,7,4) -179.9892 calculate D2E/DX2 analytically ! ! D34 D(9,6,7,10) 0.0203 calculate D2E/DX2 analytically ! ! D35 D(13,11,12,17) 44.8125 calculate D2E/DX2 analytically ! ! D36 D(14,11,12,17) -0.1285 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,1) -3.5738 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) -175.2943 calculate D2E/DX2 analytically ! ! D39 D(13,11,14,1) -98.7953 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,15) 89.4842 calculate D2E/DX2 analytically ! ! D41 D(11,12,17,2) 2.6301 calculate D2E/DX2 analytically ! ! D42 D(11,12,17,18) 113.2562 calculate D2E/DX2 analytically ! ! D43 D(11,12,17,19) -157.2963 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 109 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.802039 1.358212 0.275030 2 6 0 4.106221 2.363074 -0.324961 3 1 0 6.737524 0.610379 0.912960 4 6 0 6.184378 1.426767 0.424889 5 6 0 4.752944 3.494290 -0.814304 6 6 0 6.116335 3.579392 -0.677669 7 6 0 6.839722 2.535045 -0.051775 8 1 0 4.182874 4.300863 -1.299307 9 1 0 6.663660 4.457161 -1.051669 10 1 0 7.931496 2.626755 0.045704 11 16 0 2.704823 0.090989 0.644226 12 8 0 1.984554 1.122729 -0.005280 13 8 0 3.824049 0.531247 1.800747 14 6 0 4.032168 0.152982 0.846272 15 1 0 3.588675 -0.773291 1.146660 16 1 0 5.049684 0.184662 1.175753 17 6 0 2.577505 2.239291 -0.463906 18 1 0 2.945718 2.972508 -1.150720 19 1 0 1.533596 2.401828 -0.294389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361579 0.000000 3 H 2.170786 3.395312 0.000000 4 C 1.392127 2.399517 1.100306 0.000000 5 C 2.398309 1.391890 3.903709 2.803436 0.000000 6 C 2.751118 2.375793 3.425058 2.419517 1.372861 7 C 2.375688 2.752496 2.155342 1.372941 2.419968 8 H 3.394274 2.170312 5.004002 3.903755 1.100349 9 H 3.850876 3.384346 4.320065 3.404883 2.152742 10 H 3.384567 3.852226 2.498695 2.153178 3.405205 11 S 2.477998 2.840002 4.074882 3.733593 4.231379 12 O 2.841170 2.478331 4.867894 4.232730 3.734007 13 O 1.992021 2.820256 3.046763 2.875082 4.059675 14 C 1.540000 2.502354 2.744560 2.536159 3.800181 15 H 2.602940 3.502900 3.447377 3.478345 4.838714 16 H 1.499950 2.808513 1.760426 1.842323 3.873244 17 C 2.504172 1.540000 4.674919 3.802589 2.535810 18 H 2.843350 1.549211 4.920997 3.919282 1.910889 19 H 3.477943 2.573098 5.634522 4.806025 3.439184 6 7 8 9 10 6 C 0.000000 7 C 1.416225 0.000000 8 H 2.155279 3.425389 0.000000 9 H 1.099963 2.173779 2.498010 0.000000 10 H 2.173843 1.099946 4.320169 2.482342 0.000000 11 S 5.055174 4.853373 4.866723 6.132855 5.840073 12 O 4.853753 5.056626 4.075249 5.840154 6.134396 13 O 4.548441 4.067104 4.893782 5.622497 4.933807 14 C 4.290273 3.789865 4.672381 5.390074 4.686707 15 H 5.353793 4.790683 5.664174 6.453357 5.624279 16 H 4.012121 3.199276 4.880614 5.081396 3.942800 17 C 3.790103 4.292297 2.743206 4.686264 5.392128 18 H 3.262652 4.069683 1.821307 4.004634 5.138964 19 H 4.747111 5.313340 3.410992 5.578120 6.410879 11 12 13 14 15 11 S 0.000000 12 O 1.416027 0.000000 13 O 1.668543 2.644868 0.000000 14 C 1.344065 2.420387 1.047578 0.000000 15 H 1.334397 2.737711 1.478192 1.070000 0.000000 16 H 2.406173 3.416113 1.418774 1.070000 1.747303 17 C 2.420613 1.344857 3.098378 2.860996 3.562589 18 H 3.403382 2.378561 3.929679 3.621889 4.440986 19 H 2.755493 1.386737 3.624202 3.549827 4.047388 16 17 18 19 16 H 0.000000 17 C 3.608552 0.000000 18 H 4.196574 1.070000 0.000000 19 H 4.409083 1.070000 1.747303 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 0.400328 -0.530251 -0.142629 2 6 0 0.583378 0.811460 -0.000496 3 1 0 1.323501 -2.488665 -0.299719 4 6 0 1.481838 -1.405707 -0.186562 5 6 0 1.859748 1.357119 0.101940 6 6 0 2.939225 0.510003 0.058679 7 6 0 2.748612 -0.885740 -0.087138 8 1 0 1.998475 2.442827 0.214908 9 1 0 3.963730 0.902820 0.136154 10 1 0 3.629534 -1.543644 -0.119095 11 16 0 -2.056839 -0.215233 -0.202403 12 8 0 -1.865576 1.182765 -0.083431 13 8 0 -1.200795 -1.209148 0.828789 14 6 0 -1.034248 -1.087472 -0.198284 15 1 0 -1.988762 -1.536226 -0.378349 16 1 0 -0.300589 -1.853683 -0.058411 17 6 0 -0.646832 1.736740 0.044689 18 1 0 0.227624 2.307475 -0.188736 19 1 0 -1.405419 2.386967 0.427638 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3611513 0.9104990 0.6825181 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.756509678499 -1.002028797814 -0.269530321992 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 1.102424763651 1.533437887544 -0.000936652983 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 H3 Shell 3 S 6 bf 9 - 9 2.501054821491 -4.702894408281 -0.566386231338 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 C4 Shell 4 SP 6 bf 10 - 13 2.800268644352 -2.656400362746 -0.352550824197 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 14 - 17 3.514414714302 2.564583228194 0.192638830073 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 18 - 21 5.554330386076 0.963765907759 0.110887873943 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 C7 Shell 7 SP 6 bf 22 - 25 5.194124331091 -1.673805385293 -0.164667207340 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 H8 Shell 8 S 6 bf 26 - 26 3.776569923484 4.616273634705 0.406118018967 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 7.490364367465 1.706081886208 0.257294017278 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 6.858825301185 -2.917063785327 -0.225057410309 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 S11 Shell 11 SPD 6 bf 29 - 37 -3.886861962573 -0.406730548428 -0.382486763483 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 O12 Shell 12 SP 6 bf 38 - 41 -3.525428541612 2.235101689976 -0.157662252380 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 O13 Shell 13 SP 6 bf 42 - 45 -2.269173878579 -2.284959479435 1.566183545593 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 C14 Shell 14 SP 6 bf 46 - 49 -1.954445396321 -2.055024055997 -0.374701667400 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 -3.758214852149 -2.903046311112 -0.714975288531 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 -0.568030814514 -3.502953903887 -0.110380064043 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 -1.222335230681 3.281962225076 0.084450854214 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 0.430147822138 4.360495537052 -0.356658899000 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 -2.655857152218 4.510714560815 0.808118421094 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 362.2358873423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.991030431260 A.U. after 29 cycles NFock= 28 Conv=0.55D-08 -V/T= 1.0280 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 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= 57 RMS=1.79D-02 Max=1.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=4.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=2.04D-03 Max=2.98D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=6.79D-04 Max=7.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=2.95D-04 Max=3.24D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.35D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.33D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.21D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.72D-06 Max=1.73D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 57 RMS=3.94D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 41 RMS=9.29D-08 Max=7.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 11 RMS=2.41D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=6.73D-09 Max=5.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. 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 -- -1.57624 -1.23762 -1.12669 -1.07064 -1.02554 Alpha occ. eigenvalues -- -0.98850 -0.91254 -0.86737 -0.81484 -0.76481 Alpha occ. eigenvalues -- -0.72386 -0.66309 -0.62015 -0.58700 -0.57054 Alpha occ. eigenvalues -- -0.54759 -0.54235 -0.53762 -0.49784 -0.47646 Alpha occ. eigenvalues -- -0.46773 -0.44521 -0.41316 -0.38930 -0.37122 Alpha occ. eigenvalues -- -0.35077 -0.33887 -0.30461 -0.27433 Alpha virt. eigenvalues -- -0.00478 0.01049 0.02051 0.02914 0.07851 Alpha virt. eigenvalues -- 0.10067 0.10832 0.13194 0.14108 0.14693 Alpha virt. eigenvalues -- 0.17037 0.17343 0.18796 0.19026 0.19857 Alpha virt. eigenvalues -- 0.20457 0.20767 0.20840 0.21293 0.21642 Alpha virt. eigenvalues -- 0.22629 0.23028 0.23962 0.28100 0.28962 Alpha virt. eigenvalues -- 0.30133 0.30447 0.32131 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.57624 -1.23762 -1.12669 -1.07064 -1.02554 1 1 C 1S 0.11798 0.00338 0.37550 0.05268 0.21859 2 1PX -0.09595 -0.01199 0.08168 0.08020 0.05226 3 1PY -0.03362 0.06549 0.03536 0.06688 -0.20726 4 1PZ 0.01578 -0.01056 0.01809 -0.03294 -0.00956 5 2 C 1S 0.03238 0.08259 0.40808 0.11495 -0.29777 6 1PX -0.02823 -0.05919 0.05945 0.10717 0.00045 7 1PY -0.02653 0.01415 -0.03665 -0.03690 -0.21146 8 1PZ 0.00065 -0.00550 -0.00533 -0.01080 -0.00997 9 3 H 1S 0.01943 -0.01871 0.09958 0.01227 0.16674 10 4 C 1S 0.02919 -0.03163 0.31347 0.10310 0.38325 11 1PX -0.03226 0.01356 -0.02511 0.06070 -0.02518 12 1PY 0.00139 0.00484 0.11053 0.06371 0.02578 13 1PZ 0.00333 -0.00272 0.01301 -0.00196 0.00471 14 5 C 1S -0.00162 0.01459 0.32979 0.20017 -0.27473 15 1PX -0.00283 -0.01758 -0.06379 0.01811 0.11653 16 1PY -0.00211 0.00137 -0.10134 -0.07566 -0.04706 17 1PZ 0.00022 -0.00201 -0.01582 -0.00946 0.00613 18 6 C 1S -0.00162 -0.00218 0.25355 0.21903 0.00324 19 1PX -0.00060 -0.00162 -0.11301 -0.06642 0.03571 20 1PY -0.00052 0.00222 -0.02350 -0.01803 -0.11297 21 1PZ -0.00005 -0.00013 -0.00757 -0.00536 -0.00864 22 7 C 1S -0.00034 -0.00829 0.24914 0.18582 0.23291 23 1PX -0.00388 0.00524 -0.09974 -0.03639 -0.09078 24 1PY -0.00076 0.00283 0.05584 0.05636 -0.04831 25 1PZ 0.00048 -0.00019 0.00213 0.00178 -0.00763 26 8 H 1S -0.00079 0.00819 0.10595 0.05566 -0.14483 27 9 H 1S -0.00071 -0.00093 0.06599 0.06779 -0.00259 28 10 H 1S -0.00044 -0.00269 0.06434 0.05556 0.08503 29 11 S 1S 0.40818 0.36860 -0.21710 0.42359 -0.01678 30 1PX 0.17450 0.06889 0.03530 0.00199 -0.01756 31 1PY -0.16397 0.28178 0.04338 -0.10959 0.13955 32 1PZ 0.05760 -0.01197 0.00504 -0.08811 -0.02723 33 1D 0 -0.03120 -0.03736 0.00993 -0.01543 -0.01539 34 1D+1 0.01751 -0.00435 0.00041 -0.01557 -0.00515 35 1D-1 -0.01185 0.01784 -0.00135 0.01516 0.01040 36 1D+2 -0.01904 -0.05599 0.02758 -0.01964 -0.02052 37 1D-2 -0.03952 0.02651 0.01043 -0.01823 0.00685 38 12 O 1S 0.05613 0.70270 0.02330 -0.26594 0.19486 39 1PX 0.02220 0.12566 0.10218 -0.16293 -0.10433 40 1PY -0.07265 -0.13228 0.10539 -0.22833 -0.09846 41 1PZ 0.00273 -0.01205 0.01696 -0.05207 -0.02712 42 13 O 1S 0.47218 -0.20961 0.03884 -0.36617 -0.06353 43 1PX -0.01381 -0.04538 0.14073 -0.16800 0.13938 44 1PY 0.07740 0.06814 -0.02931 0.06987 -0.05090 45 1PZ -0.31963 0.07473 -0.00852 0.03396 -0.00567 46 14 C 1S 0.50150 -0.05502 0.04116 0.03816 0.06154 47 1PX -0.11284 -0.03914 0.20301 -0.17115 0.18429 48 1PY 0.01924 0.13529 -0.02800 0.12871 -0.05241 49 1PZ 0.21971 -0.12908 0.04975 -0.28462 -0.02764 50 15 H 1S 0.23786 -0.01029 -0.08276 0.15108 -0.04516 51 16 H 1S 0.16924 -0.07750 0.13137 -0.08399 0.16442 52 17 C 1S 0.02421 0.25141 0.23951 -0.22453 -0.33145 53 1PX -0.00788 -0.17268 0.05891 0.17496 -0.16477 54 1PY -0.03184 -0.10751 -0.02469 -0.00836 -0.03615 55 1PZ -0.00085 -0.01825 -0.00721 -0.00758 0.00022 56 18 H 1S 0.00432 0.05607 0.16149 -0.03289 -0.26549 57 19 H 1S 0.00439 0.14048 0.09223 -0.17389 -0.11078 6 7 8 9 10 O O O O O Eigenvalues -- -0.98850 -0.91254 -0.86737 -0.81484 -0.76481 1 1 C 1S -0.31984 -0.15302 -0.01965 -0.15228 -0.20407 2 1PX 0.10732 0.04521 -0.15249 0.19292 -0.21946 3 1PY 0.01488 -0.09585 -0.13931 -0.19447 -0.11747 4 1PZ 0.02911 -0.04225 -0.03227 -0.02546 -0.00043 5 2 C 1S -0.16962 -0.18467 -0.19627 -0.03545 -0.03828 6 1PX 0.14262 -0.10143 0.07614 0.20603 -0.15097 7 1PY 0.06259 0.08966 0.01351 0.21322 0.29499 8 1PZ 0.02192 -0.00434 0.00319 0.01717 0.01184 9 3 H 1S -0.04293 0.09617 -0.07403 0.19876 0.04729 10 4 C 1S -0.03281 0.19377 -0.24296 0.28769 -0.07470 11 1PX 0.19307 0.15288 -0.15997 -0.03649 0.13115 12 1PY 0.02214 -0.03434 -0.03328 -0.10897 -0.15077 13 1PZ 0.01275 -0.00707 -0.00813 -0.01554 0.00058 14 5 C 1S 0.20561 -0.20411 0.23894 0.27138 -0.05790 15 1PX 0.15887 0.03838 0.23496 -0.11119 -0.04762 16 1PY -0.07331 0.02591 -0.00698 0.12416 0.15275 17 1PZ 0.00091 0.00164 0.00785 0.00176 0.00610 18 6 C 1S 0.41401 0.02693 0.33942 -0.24438 0.04989 19 1PX -0.03797 0.06732 -0.00212 -0.13376 0.15068 20 1PY -0.03515 -0.14726 0.17773 0.15672 -0.11694 21 1PZ -0.00514 -0.01301 0.01694 0.00947 -0.00792 22 7 C 1S 0.30752 0.31365 -0.20289 -0.15160 0.24234 23 1PX 0.03332 -0.01765 0.11704 -0.17999 0.17489 24 1PY 0.11159 -0.05912 0.17791 -0.17572 -0.05550 25 1PZ 0.01267 -0.00918 0.02254 -0.02486 0.00353 26 8 H 1S 0.06603 -0.07198 0.12057 0.18445 0.06499 27 9 H 1S 0.16361 0.01805 0.18639 -0.14857 0.08167 28 10 H 1S 0.11925 0.15282 -0.09736 -0.09047 0.21158 29 11 S 1S -0.04527 0.00019 -0.08666 0.04243 0.04195 30 1PX -0.08555 0.02451 0.02192 -0.17611 -0.01209 31 1PY 0.06601 -0.27867 -0.06316 0.01274 0.21475 32 1PZ 0.11109 -0.06131 -0.13142 -0.04125 -0.08431 33 1D 0 0.00249 0.01450 -0.01517 -0.02016 -0.02680 34 1D+1 0.01914 -0.01192 -0.02067 -0.00797 -0.00735 35 1D-1 -0.01815 0.00604 0.02233 0.00888 0.01097 36 1D+2 -0.03410 0.02735 0.00254 -0.07378 -0.02711 37 1D-2 0.00426 -0.01175 -0.00876 0.00192 0.01211 38 12 O 1S 0.18572 -0.09527 0.09635 0.16566 -0.04358 39 1PX -0.06180 0.23253 0.04215 -0.16703 -0.13153 40 1PY -0.00547 0.32483 0.14132 -0.01957 -0.28773 41 1PZ 0.02013 0.05213 -0.01658 -0.03293 -0.10475 42 13 O 1S 0.34932 -0.18387 -0.24973 0.02227 -0.03822 43 1PX -0.10864 -0.15446 0.14375 -0.08789 0.25659 44 1PY -0.00478 -0.05453 -0.15363 -0.25118 -0.10042 45 1PZ 0.02872 -0.05671 -0.13104 -0.02738 -0.05164 46 14 C 1S -0.19038 0.08651 0.24508 -0.02446 0.09099 47 1PX -0.17607 -0.17572 0.12961 -0.12211 0.19661 48 1PY -0.06009 -0.06307 -0.14676 -0.28329 -0.08429 49 1PZ 0.24659 -0.18373 -0.19358 -0.02865 0.00591 50 15 H 1S -0.03902 0.18124 0.10372 0.14255 -0.06695 51 16 H 1S -0.14913 -0.00253 0.20410 0.10419 0.14858 52 17 C 1S -0.12050 0.32598 -0.05269 -0.03463 0.12597 53 1PX -0.10638 -0.14608 -0.16727 0.04010 0.33052 54 1PY 0.03113 0.10938 0.04429 0.11172 0.02243 55 1PZ 0.01036 0.01848 -0.00195 -0.01006 -0.04998 56 18 H 1S -0.07986 0.09978 -0.07393 0.09097 0.23391 57 19 H 1S -0.00522 0.24563 0.05261 0.01088 -0.08869 11 12 13 14 15 O O O O O Eigenvalues -- -0.72386 -0.66309 -0.62015 -0.58700 -0.57054 1 1 C 1S -0.00399 -0.13827 -0.06675 0.10870 -0.18716 2 1PX -0.06219 -0.19924 0.01969 -0.03037 -0.02234 3 1PY -0.24084 0.09602 0.11154 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1.00836 25 1PZ 1.02481 26 8 H 1S 0.84814 27 9 H 1S 0.85943 28 10 H 1S 0.85470 29 11 S 1S 1.90879 30 1PX 1.41374 31 1PY 0.78047 32 1PZ 0.98916 33 1D 0 0.08468 34 1D+1 0.02042 35 1D-1 0.10116 36 1D+2 0.19099 37 1D-2 0.06422 38 12 O 1S 1.75768 39 1PX 1.39850 40 1PY 1.49230 41 1PZ 1.70642 42 13 O 1S 1.64714 43 1PX 1.64353 44 1PY 1.70617 45 1PZ 1.54456 46 14 C 1S 0.93976 47 1PX 0.87913 48 1PY 1.12089 49 1PZ 0.93258 50 15 H 1S 0.90002 51 16 H 1S 0.68991 52 17 C 1S 1.04769 53 1PX 0.85997 54 1PY 1.11615 55 1PZ 1.32421 56 18 H 1S 0.74709 57 19 H 1S 0.71908 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.300045 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.887954 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.860161 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133630 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.262902 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.096601 7 C 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 S 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 O 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 H 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 C 4.170032 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848142 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859433 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854702 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 5.553619 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.354894 13 O 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 H 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 C 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 S 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 O 6.541401 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.872365 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.900021 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.689905 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.348021 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.747086 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.719085 Mulliken charges: 1 1 C -0.300045 2 C 0.112046 3 H 0.139839 4 C -0.133630 5 C -0.262902 6 C -0.096601 7 C -0.170032 8 H 0.151858 9 H 0.140567 10 H 0.145298 11 S 0.446381 12 O -0.354894 13 O -0.541401 14 C 0.127635 15 H 0.099979 16 H 0.310095 17 C -0.348021 18 H 0.252914 19 H 0.280915 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.300045 2 C 0.112046 4 C 0.006209 5 C -0.111044 6 C 0.043966 7 C -0.024734 11 S 0.446381 12 O -0.354894 13 O -0.541401 14 C 0.537708 17 C 0.185809 APT charges: 1 1 C -0.300045 2 C 0.112046 3 H 0.139839 4 C -0.133630 5 C -0.262902 6 C -0.096601 7 C -0.170032 8 H 0.151858 9 H 0.140567 10 H 0.145298 11 S 0.446381 12 O -0.354894 13 O -0.541401 14 C 0.127635 15 H 0.099979 16 H 0.310095 17 C -0.348021 18 H 0.252914 19 H 0.280915 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.300045 2 C 0.112046 4 C 0.006209 5 C -0.111044 6 C 0.043966 7 C -0.024734 11 S 0.446381 12 O -0.354894 13 O -0.541401 14 C 0.537708 17 C 0.185809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3515 Y= 1.0675 Z= -2.2795 Tot= 2.5415 N-N= 3.622358873423D+02 E-N=-6.480461853346D+02 KE=-3.543052763912D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.576242 -1.348504 2 O -1.237618 -1.023483 3 O -1.126692 -1.118935 4 O -1.070635 -0.914065 5 O -1.025539 -1.014868 6 O -0.988505 -0.954715 7 O -0.912541 -0.837141 8 O -0.867365 -0.829329 9 O -0.814840 -0.778106 10 O -0.764811 -0.691833 11 O -0.723858 -0.660886 12 O -0.663092 -0.633621 13 O -0.620146 -0.530639 14 O -0.587003 -0.526693 15 O -0.570540 -0.472648 16 O -0.547592 -0.459747 17 O -0.542346 -0.486589 18 O -0.537625 -0.475251 19 O -0.497840 -0.467313 20 O -0.476460 -0.410008 21 O -0.467726 -0.439271 22 O -0.445209 -0.431735 23 O -0.413163 -0.336408 24 O -0.389300 -0.347484 25 O -0.371224 -0.348832 26 O -0.350774 -0.340537 27 O -0.338873 -0.299714 28 O -0.304609 -0.277210 29 O -0.274332 -0.259695 30 V -0.004779 -0.122764 31 V 0.010488 -0.249260 32 V 0.020513 -0.270999 33 V 0.029143 -0.227517 34 V 0.078511 -0.196419 35 V 0.100674 -0.164315 36 V 0.108321 -0.229184 37 V 0.131937 -0.191446 38 V 0.141077 -0.212447 39 V 0.146928 -0.185411 40 V 0.170369 -0.206809 41 V 0.173430 -0.206048 42 V 0.187965 -0.163507 43 V 0.190261 -0.208096 44 V 0.198575 -0.200182 45 V 0.204574 -0.230866 46 V 0.207672 -0.201209 47 V 0.208401 -0.217283 48 V 0.212932 -0.228770 49 V 0.216422 -0.226962 50 V 0.226290 -0.224942 51 V 0.230276 -0.206907 52 V 0.239623 -0.186923 53 V 0.281003 -0.052827 54 V 0.289623 -0.103209 55 V 0.301331 -0.098497 56 V 0.304470 -0.122165 57 V 0.321308 -0.087204 Total kinetic energy from orbitals=-3.543052763912D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 110.528 -8.209 129.828 3.977 0.232 24.397 Calling FoFJK, ICntrl= 100147 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 0.040278165 0.083558298 -0.111169986 2 6 -0.014249811 -0.000361080 0.049192201 3 1 -0.001085995 0.002820939 -0.001699791 4 6 0.025472069 0.004019215 -0.005663857 5 6 0.010482462 0.027753594 -0.008581341 6 6 0.023592567 0.004206985 0.000278726 7 6 0.016687390 0.019223616 -0.006004294 8 1 0.003635982 -0.001854516 0.002089411 9 1 -0.002547826 -0.004362708 0.001857867 10 1 -0.005535373 0.000038989 -0.000536367 11 16 -0.541535868 -0.090483838 -0.124318573 12 8 -0.094704800 -0.052975160 -0.059960799 13 8 -0.178413551 0.364487867 0.832423014 14 6 0.638809566 -0.142201500 -0.519242873 15 1 -0.024142023 -0.282075402 0.008974454 16 1 0.149050783 -0.107329416 0.018425239 17 6 0.063324286 0.062638392 -0.000174704 18 1 -0.061153005 0.000748379 -0.091784440 19 1 -0.047965018 0.112147349 0.015896114 ------------------------------------------------------------------- Cartesian Forces: Max 0.832423014 RMS 0.190286914 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 1.201028323 RMS 0.196078279 Search for a local minimum. Step number 1 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.38871 -0.13587 -0.08303 -0.04736 -0.03407 Eigenvalues --- -0.01453 -0.00575 0.00753 0.00891 0.01190 Eigenvalues --- 0.02158 0.02380 0.02437 0.02741 0.02850 Eigenvalues --- 0.03155 0.03983 0.05746 0.09391 0.09687 Eigenvalues --- 0.11007 0.11108 0.11229 0.11575 0.15115 Eigenvalues --- 0.15936 0.16550 0.18117 0.21187 0.23114 Eigenvalues --- 0.23812 0.24940 0.25797 0.25967 0.27159 Eigenvalues --- 0.27580 0.27668 0.34411 0.38684 0.41128 Eigenvalues --- 0.45834 0.49049 0.52478 0.55443 0.58250 Eigenvalues --- 0.59527 0.66830 0.68795 0.78655 1.04016 Eigenvalues --- 7.50327 RFO step: Lambda=-8.06176775D-01 EMin=-3.88712123D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.344 Iteration 1 RMS(Cart)= 0.05652063 RMS(Int)= 0.00270148 Iteration 2 RMS(Cart)= 0.00254933 RMS(Int)= 0.00117599 Iteration 3 RMS(Cart)= 0.00001104 RMS(Int)= 0.00117596 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00117596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57301 0.09029 0.00000 0.02167 0.02215 2.59516 R2 2.63074 0.04189 0.00000 0.00585 0.00581 2.63655 R3 2.91018 0.16752 0.00000 0.00513 0.00552 2.91570 R4 2.63029 0.05023 0.00000 0.00942 0.00939 2.63968 R5 2.91018 0.09755 0.00000 0.03059 0.03079 2.94097 R6 2.07928 -0.00339 0.00000 -0.00159 -0.00159 2.07769 R7 2.59448 0.01191 0.00000 0.00304 0.00307 2.59756 R8 2.59433 0.01457 0.00000 0.00384 0.00387 2.59820 R9 2.07936 -0.00416 0.00000 -0.00118 -0.00118 2.07818 R10 2.67628 -0.01758 0.00000 -0.00484 -0.00477 2.67151 R11 2.07863 -0.00538 0.00000 -0.00177 -0.00177 2.07686 R12 2.07860 -0.00554 0.00000 -0.00169 -0.00169 2.07690 R13 2.67590 0.13922 0.00000 0.03096 0.03040 2.70631 R14 3.15309 0.55348 0.00000 -0.11114 -0.11114 3.04195 R15 2.53991 0.64666 0.00000 0.19140 0.19110 2.73101 R16 2.54141 0.16004 0.00000 0.03734 0.03702 2.57843 R17 2.02201 0.25671 0.00000 -0.02377 -0.02377 1.99823 R18 2.02201 0.14424 0.00000 -0.01233 -0.01233 2.00967 R19 2.02201 0.03838 0.00000 0.01012 0.01012 2.03212 R20 2.02201 0.06635 0.00000 0.01066 0.01066 2.03267 A1 2.11594 -0.01634 0.00000 -0.00108 -0.00113 2.11481 A2 2.07780 0.03698 0.00000 0.00455 0.00443 2.08223 A3 2.08864 -0.02189 0.00000 -0.00338 -0.00321 2.08543 A4 2.11446 -0.04201 0.00000 -0.01324 -0.01320 2.10126 A5 2.08028 0.11033 0.00000 0.03400 0.03367 2.11395 A6 2.08844 -0.06839 0.00000 -0.02076 -0.02047 2.06797 A7 2.10644 -0.01107 0.00000 -0.00286 -0.00283 2.10361 A8 2.06730 0.02359 0.00000 0.00553 0.00547 2.07276 A9 2.10944 -0.01250 0.00000 -0.00268 -0.00265 2.10680 A10 2.06783 0.02995 0.00000 0.00932 0.00926 2.07709 A11 2.10596 -0.01307 0.00000 -0.00460 -0.00457 2.10138 A12 2.10940 -0.01687 0.00000 -0.00472 -0.00469 2.10471 A13 2.10080 0.00497 0.00000 0.00042 0.00047 2.10127 A14 2.10573 -0.00233 0.00000 -0.00043 -0.00046 2.10527 A15 2.07666 -0.00264 0.00000 0.00001 -0.00001 2.07665 A16 2.10005 -0.00013 0.00000 -0.00098 -0.00094 2.09911 A17 2.10635 0.00055 0.00000 0.00033 0.00031 2.10666 A18 2.07679 -0.00042 0.00000 0.00065 0.00063 2.07742 A19 2.05655 -0.34739 0.00000 -0.08172 -0.08723 1.96932 A20 2.13847 -0.08173 0.00000 0.02762 0.03002 2.16849 A21 0.67804 1.20103 0.00000 0.08045 0.08389 0.76193 A22 2.13777 0.09319 0.00000 -0.03579 -0.03901 2.09876 A23 2.06466 -0.10575 0.00000 -0.04437 -0.04497 2.01969 A24 1.17630 0.09134 0.00000 0.05266 0.05335 1.22964 A25 1.15157 0.08589 0.00000 0.04498 0.04561 1.19718 A26 1.91063 -0.07961 0.00000 -0.04703 -0.04697 1.86366 A27 2.06421 -0.05797 0.00000 0.01339 0.01478 2.07899 A28 1.22519 0.03079 0.00000 0.01473 0.01470 1.23989 A29 2.79923 0.04939 0.00000 -0.06476 -0.06584 2.73339 A30 2.79210 -0.08547 0.00000 -0.04707 -0.04721 2.74489 A31 1.20460 0.06104 0.00000 0.03294 0.03529 1.23990 A32 1.91063 -0.01903 0.00000 -0.02373 -0.02474 1.88589 A33 3.08693 0.01173 0.00000 0.00563 0.00638 3.09331 A34 3.06221 0.00628 0.00000 -0.00205 -0.00136 3.06085 A35 3.29082 -0.01844 0.00000 0.01840 0.01941 3.31024 A36 3.29472 -0.04936 0.00000 0.02612 0.02666 3.32138 D1 0.00352 -0.01094 0.00000 0.01155 0.01128 0.01480 D2 -3.13990 -0.05462 0.00000 0.01241 0.01224 -3.12766 D3 3.10183 -0.04518 0.00000 0.01384 0.01382 3.11565 D4 -0.04158 -0.08886 0.00000 0.01470 0.01477 -0.02681 D5 3.13950 -0.00513 0.00000 -0.00342 -0.00331 3.13618 D6 -0.00351 0.00820 0.00000 -0.00720 -0.00705 -0.01056 D7 0.04145 0.02789 0.00000 -0.00592 -0.00604 0.03541 D8 -3.10156 0.04121 0.00000 -0.00970 -0.00978 -3.11134 D9 0.08358 0.01509 0.00000 0.00453 0.00368 0.08726 D10 -2.91505 -0.03387 0.00000 0.02836 0.02783 -2.88722 D11 -3.10060 -0.01850 0.00000 0.00684 0.00622 -3.09438 D12 0.18395 -0.06746 0.00000 0.03067 0.03037 0.21433 D13 -0.00173 0.00435 0.00000 -0.00786 -0.00773 -0.00947 D14 3.13981 -0.00814 0.00000 -0.00391 -0.00382 3.13599 D15 -3.14149 0.04805 0.00000 -0.00878 -0.00872 3.13297 D16 0.00005 0.03556 0.00000 -0.00483 -0.00481 -0.00476 D17 -0.02091 -0.04561 0.00000 -0.01640 -0.01606 -0.03697 D18 -2.81494 0.06484 0.00000 0.02637 0.02619 -2.78874 D19 1.85240 0.04727 0.00000 0.04099 0.04007 1.89247 D20 3.11889 -0.08861 0.00000 -0.01555 -0.01511 3.10377 D21 0.32486 0.02184 0.00000 0.02722 0.02714 0.35200 D22 -1.29099 0.00428 0.00000 0.04184 0.04101 -1.24997 D23 0.00181 0.00059 0.00000 -0.00049 -0.00053 0.00128 D24 -3.13995 -0.00476 0.00000 0.00172 0.00168 -3.13827 D25 -3.14120 0.01394 0.00000 -0.00427 -0.00428 3.13771 D26 0.00023 0.00859 0.00000 -0.00207 -0.00207 -0.00184 D27 0.00005 0.00442 0.00000 0.00019 0.00023 0.00029 D28 3.14132 -0.00312 0.00000 0.00204 0.00203 -3.13984 D29 -3.14149 0.01693 0.00000 -0.00377 -0.00369 3.13801 D30 -0.00023 0.00938 0.00000 -0.00192 -0.00189 -0.00211 D31 -0.00014 -0.00685 0.00000 0.00393 0.00390 0.00376 D32 -3.14156 -0.00159 0.00000 0.00176 0.00172 -3.13984 D33 -3.14140 0.00057 0.00000 0.00211 0.00213 -3.13928 D34 0.00035 0.00583 0.00000 -0.00006 -0.00005 0.00031 D35 0.78213 0.95825 0.00000 0.10241 0.09636 0.87849 D36 -0.00224 -0.33345 0.00000 0.03415 0.03478 0.03254 D37 -0.06237 0.18909 0.00000 -0.03074 -0.03090 -0.09327 D38 -3.05946 0.17438 0.00000 -0.01319 -0.01229 -3.07175 D39 -1.72430 0.04242 0.00000 0.09692 0.09368 -1.63062 D40 1.56179 0.02771 0.00000 0.11446 0.11229 1.67408 D41 0.04590 0.25015 0.00000 -0.00948 -0.01039 0.03552 D42 1.97669 0.03373 0.00000 0.00594 0.00551 1.98220 D43 -2.74534 0.18036 0.00000 0.04576 0.04318 -2.70216 Item Value Threshold Converged? Maximum Force 1.201028 0.000450 NO RMS Force 0.196078 0.000300 NO Maximum Displacement 0.368152 0.001800 NO RMS Displacement 0.056859 0.001200 NO Predicted change in Energy=-2.921505D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.831119 1.340582 0.282602 2 6 0 4.109769 2.344827 -0.314977 3 1 0 6.782577 0.624161 0.909006 4 6 0 6.216080 1.432220 0.424288 5 6 0 4.755593 3.479121 -0.812470 6 6 0 6.120882 3.579006 -0.684455 7 6 0 6.857939 2.547683 -0.058617 8 1 0 4.178646 4.280981 -1.295733 9 1 0 6.655835 4.460480 -1.064838 10 1 0 7.948215 2.651547 0.033154 11 16 0 2.665061 0.073218 0.608927 12 8 0 1.923641 1.127827 -0.014813 13 8 0 3.629231 0.598892 1.785901 14 6 0 4.088678 0.114753 0.854205 15 1 0 3.676412 -0.818776 1.131145 16 1 0 5.084438 0.133412 1.227151 17 6 0 2.562796 2.249700 -0.455949 18 1 0 2.935352 2.963445 -1.168800 19 1 0 1.535701 2.491803 -0.247468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373301 0.000000 3 H 2.171135 3.406277 0.000000 4 C 1.395202 2.411620 1.099467 0.000000 5 C 2.403797 1.396858 3.901658 2.802213 0.000000 6 C 2.758484 2.388366 3.421705 2.418071 1.374911 7 C 2.383595 2.767547 2.154508 1.374568 2.419862 8 H 3.400413 2.171479 5.001366 3.901929 1.099723 9 H 3.857324 3.394221 4.316186 3.403122 2.153526 10 H 3.390743 3.866386 2.497223 2.154074 3.404819 11 S 2.530713 2.846223 4.165036 3.806667 4.241565 12 O 2.930384 2.519988 4.971557 4.325563 3.766271 13 O 2.062655 2.773607 3.273098 3.039772 4.039300 14 C 1.542920 2.518066 2.742187 2.538973 3.813339 15 H 2.591563 3.505346 3.432153 3.466489 4.838822 16 H 1.553577 2.866792 1.796031 1.900554 3.932170 17 C 2.552889 1.556292 4.723560 3.845721 2.539083 18 H 2.886899 1.578277 4.958897 3.955472 1.925142 19 H 3.530731 2.579144 5.688165 4.845609 3.414927 6 7 8 9 10 6 C 0.000000 7 C 1.413703 0.000000 8 H 2.153767 3.422484 0.000000 9 H 1.099028 2.170742 2.494394 0.000000 10 H 2.171241 1.099050 4.316323 2.479530 0.000000 11 S 5.089803 4.914145 4.860446 6.162454 5.906861 12 O 4.906479 5.134706 4.082669 5.882414 6.214460 13 O 4.603484 4.198165 4.832816 5.674409 5.093048 14 C 4.300974 3.797525 4.689113 5.399848 4.690999 15 H 5.349050 4.782332 5.670053 6.447469 5.612221 16 H 4.074380 3.259940 4.938394 5.142570 3.995979 17 C 3.805160 4.323762 2.728060 4.691616 5.422493 18 H 3.280413 4.097812 1.815983 4.011723 5.164375 19 H 4.732532 5.325881 3.359341 5.546130 6.420638 11 12 13 14 15 11 S 0.000000 12 O 1.432115 0.000000 13 O 1.609729 2.536017 0.000000 14 C 1.445190 2.543403 1.146098 0.000000 15 H 1.446097 2.859141 1.562278 1.057420 0.000000 16 H 2.497841 3.538640 1.626806 1.063473 1.702474 17 C 2.425179 1.364449 2.981333 2.933056 3.629677 18 H 3.403936 2.392642 3.847446 3.679369 4.488219 19 H 2.803287 1.437030 3.478588 3.658106 4.176500 16 17 18 19 16 H 0.000000 17 C 3.697320 0.000000 18 H 4.285818 1.075354 0.000000 19 H 4.508885 1.075641 1.740781 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 0.436180 -0.571126 -0.139242 2 6 0 0.572498 0.789090 -0.008149 3 1 0 1.429597 -2.497484 -0.266098 4 6 0 1.551181 -1.409372 -0.165813 5 6 0 1.841035 1.366563 0.084321 6 6 0 2.948274 0.552041 0.053410 7 6 0 2.802564 -0.848661 -0.070523 8 1 0 1.950501 2.456274 0.184010 9 1 0 3.958808 0.977991 0.125857 10 1 0 3.702846 -1.478719 -0.091230 11 16 0 -2.071186 -0.241175 -0.232808 12 8 0 -1.916160 1.175761 -0.094204 13 8 0 -1.276894 -1.069836 0.895752 14 6 0 -0.977613 -1.185564 -0.204510 15 1 0 -1.897284 -1.666018 -0.408241 16 1 0 -0.264297 -1.952823 -0.021569 17 6 0 -0.672744 1.721354 0.039828 18 1 0 0.189420 2.303710 -0.232057 19 1 0 -1.394431 2.382528 0.485943 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3567571 0.8857442 0.6720792 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 359.4922379351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.010321 0.002395 -0.005670 Ang= 1.38 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) = 0.707788561049 A.U. after 22 cycles NFock= 21 Conv=0.74D-08 -V/T= 1.0201 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 0.017043572 0.058317636 -0.092164886 2 6 -0.016049236 -0.003617425 0.049124668 3 1 -0.001312529 0.002816777 -0.001569755 4 6 0.019264858 0.001067374 -0.004966203 5 6 0.008112810 0.021566588 -0.005242173 6 6 0.020450221 0.004301781 -0.000078409 7 6 0.014218546 0.016997450 -0.005589501 8 1 0.003143542 -0.001765562 0.001810291 9 1 -0.002421904 -0.003891037 0.001612774 10 1 -0.004983965 -0.000206581 -0.000279094 11 16 -0.369541227 -0.101400841 -0.130161192 12 8 -0.094459313 -0.030513947 -0.056378816 13 8 -0.183124690 0.286419919 0.501144258 14 6 0.517851904 -0.092846232 -0.234550031 15 1 0.006529113 -0.211583584 -0.001306069 16 1 0.093249027 -0.094964283 0.039337986 17 6 0.062193452 0.051500482 0.005819622 18 1 -0.061091246 -0.004855758 -0.087358863 19 1 -0.029072935 0.102657243 0.020795392 ------------------------------------------------------------------- Cartesian Forces: Max 0.517851904 RMS 0.131524802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.785154002 RMS 0.133626101 Search for a local minimum. Step number 2 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.83D-01 DEPred=-2.92D-01 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 3.67D-01 DXNew= 5.0454D-01 1.1021D+00 Trust test= 9.70D-01 RLast= 3.67D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -1.39498 -0.15227 -0.08100 -0.04705 -0.03410 Eigenvalues --- -0.01453 -0.00574 0.00753 0.00891 0.01190 Eigenvalues --- 0.02158 0.02380 0.02437 0.02741 0.02851 Eigenvalues --- 0.03154 0.03974 0.05739 0.09386 0.09687 Eigenvalues --- 0.11007 0.11112 0.11229 0.11644 0.15115 Eigenvalues --- 0.15926 0.16422 0.18068 0.21179 0.23057 Eigenvalues --- 0.23809 0.24955 0.25797 0.25967 0.27157 Eigenvalues --- 0.27580 0.27658 0.34416 0.38216 0.41114 Eigenvalues --- 0.45070 0.48672 0.52466 0.55472 0.58219 Eigenvalues --- 0.59527 0.64492 0.67640 0.75131 0.84408 Eigenvalues --- 4.96668 RFO step: Lambda=-1.41678976D+00 EMin=-1.39497699D+00 Quartic linear search produced a step of 1.62314. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.497 Iteration 1 RMS(Cart)= 0.08615585 RMS(Int)= 0.01230475 Iteration 2 RMS(Cart)= 0.01790367 RMS(Int)= 0.00278935 Iteration 3 RMS(Cart)= 0.00009773 RMS(Int)= 0.00278847 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00278847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59516 0.08220 0.03595 0.02263 0.05978 2.65494 R2 2.63655 0.03287 0.00943 0.01629 0.02573 2.66228 R3 2.91570 0.12122 0.00896 0.08412 0.09452 3.01022 R4 2.63968 0.04059 0.01524 0.01724 0.03248 2.67216 R5 2.94097 0.08558 0.04997 0.02095 0.07093 3.01190 R6 2.07769 -0.00344 -0.00257 -0.00025 -0.00283 2.07486 R7 2.59756 0.01015 0.00499 0.00282 0.00781 2.60537 R8 2.59820 0.01249 0.00629 0.00263 0.00890 2.60711 R9 2.07818 -0.00373 -0.00192 -0.00078 -0.00270 2.07547 R10 2.67151 -0.01532 -0.00774 -0.00469 -0.01245 2.65906 R11 2.07686 -0.00486 -0.00287 -0.00113 -0.00400 2.07286 R12 2.07690 -0.00499 -0.00275 -0.00149 -0.00424 2.07266 R13 2.70631 0.11998 0.04935 0.06499 0.11310 2.81941 R14 3.04195 0.35027 -0.18040 0.40983 0.22943 3.27138 R15 2.73101 0.52533 0.31018 0.00621 0.31604 3.04705 R16 2.57843 0.13191 0.06009 0.03891 0.09789 2.67633 R17 1.99823 0.18391 -0.03859 0.13431 0.09572 2.09396 R18 2.00967 0.09944 -0.02002 0.11558 0.09556 2.10523 R19 2.03212 0.03352 0.01642 0.00917 0.02559 2.05772 R20 2.03267 0.05490 0.01730 0.03256 0.04986 2.08253 A1 2.11481 -0.01265 -0.00183 -0.00576 -0.00790 2.10691 A2 2.08223 0.03212 0.00719 0.01462 0.02252 2.10475 A3 2.08543 -0.02009 -0.00521 -0.00949 -0.01516 2.07028 A4 2.10126 -0.03810 -0.02142 -0.01111 -0.03207 2.06919 A5 2.11395 0.09964 0.05465 0.02336 0.07708 2.19103 A6 2.06797 -0.06157 -0.03323 -0.01226 -0.04501 2.02296 A7 2.10361 -0.00944 -0.00459 -0.00308 -0.00766 2.09596 A8 2.07276 0.01998 0.00887 0.00722 0.01606 2.08882 A9 2.10680 -0.01051 -0.00430 -0.00410 -0.00839 2.09841 A10 2.07709 0.02705 0.01503 0.00842 0.02340 2.10049 A11 2.10138 -0.01203 -0.00742 -0.00286 -0.01026 2.09113 A12 2.10471 -0.01500 -0.00762 -0.00554 -0.01313 2.09157 A13 2.10127 0.00419 0.00076 0.00193 0.00261 2.10388 A14 2.10527 -0.00217 -0.00074 -0.00085 -0.00155 2.10372 A15 2.07665 -0.00201 -0.00002 -0.00108 -0.00106 2.07559 A16 2.09911 -0.00042 -0.00153 -0.00050 -0.00209 2.09702 A17 2.10666 0.00039 0.00050 0.00068 0.00121 2.10786 A18 2.07742 0.00003 0.00103 -0.00017 0.00088 2.07830 A19 1.96932 -0.30795 -0.14158 0.06729 -0.08765 1.88167 A20 2.16849 -0.01410 0.04872 -0.03495 0.01911 2.18760 A21 0.76193 0.78515 0.13616 0.01289 0.15525 0.91718 A22 2.09876 0.03308 -0.06332 0.07362 0.00294 2.10170 A23 2.01969 -0.10928 -0.07300 -0.01473 -0.08847 1.93122 A24 1.22964 0.10026 0.08659 -0.02488 0.06233 1.29197 A25 1.19718 0.08518 0.07403 0.01126 0.08577 1.28295 A26 1.86366 -0.07908 -0.07624 0.01650 -0.05959 1.80407 A27 2.07899 -0.04055 0.02399 -0.06367 -0.03859 2.04040 A28 1.23989 0.04021 0.02387 0.01293 0.03665 1.27654 A29 2.73339 -0.00103 -0.10686 0.10593 -0.00319 2.73020 A30 2.74489 -0.08182 -0.07663 0.03994 -0.03732 2.70757 A31 1.23990 0.06180 0.05728 -0.02354 0.03876 1.27866 A32 1.88589 -0.02726 -0.04016 0.02159 -0.01988 1.86601 A33 3.09331 0.02118 0.01035 -0.00838 0.00274 3.09604 A34 3.06085 0.00610 -0.00221 0.02776 0.02618 3.08702 A35 3.31024 0.00279 0.03151 -0.00126 0.03329 3.34352 A36 3.32138 -0.02917 0.04327 -0.07781 -0.03323 3.28815 D1 0.01480 -0.00515 0.01831 -0.01928 -0.00172 0.01308 D2 -3.12766 -0.03197 0.01986 -0.02340 -0.00434 -3.13199 D3 3.11565 -0.02335 0.02243 -0.03762 -0.01547 3.10018 D4 -0.02681 -0.05017 0.02398 -0.04174 -0.01809 -0.04490 D5 3.13618 -0.00284 -0.00537 0.00213 -0.00285 3.13333 D6 -0.01056 0.00434 -0.01145 0.01093 0.00003 -0.01053 D7 0.03541 0.01420 -0.00980 0.01995 0.00977 0.04518 D8 -3.11134 0.02137 -0.01587 0.02875 0.01265 -3.09868 D9 0.08726 0.01131 0.00598 0.03756 0.04048 0.12775 D10 -2.88722 -0.01980 0.04517 -0.03588 0.00818 -2.87904 D11 -3.09438 -0.00643 0.01010 0.01961 0.02716 -3.06721 D12 0.21433 -0.03755 0.04930 -0.05383 -0.00514 0.20919 D13 -0.00947 0.00116 -0.01255 0.01418 0.00200 -0.00747 D14 3.13599 -0.00528 -0.00620 0.00532 -0.00067 3.13532 D15 3.13297 0.02721 -0.01415 0.01818 0.00430 3.13727 D16 -0.00476 0.02077 -0.00780 0.00932 0.00164 -0.00312 D17 -0.03697 -0.03635 -0.02606 0.00093 -0.02473 -0.06170 D18 -2.78874 0.05734 0.04252 -0.02760 0.01459 -2.77415 D19 1.89247 0.03353 0.06504 -0.08330 -0.01992 1.87255 D20 3.10377 -0.06267 -0.02453 -0.00312 -0.02728 3.07649 D21 0.35200 0.03103 0.04405 -0.03165 0.01204 0.36404 D22 -1.24997 0.00722 0.06657 -0.08735 -0.02247 -1.27245 D23 0.00128 -0.00028 -0.00087 0.00188 0.00087 0.00214 D24 -3.13827 -0.00267 0.00272 -0.00334 -0.00077 -3.13904 D25 3.13771 0.00691 -0.00695 0.01070 0.00376 3.14146 D26 -0.00184 0.00452 -0.00336 0.00548 0.00212 0.00028 D27 0.00029 0.00302 0.00038 -0.00145 -0.00098 -0.00069 D28 -3.13984 -0.00123 0.00330 -0.00475 -0.00152 -3.14136 D29 3.13801 0.00948 -0.00598 0.00743 0.00169 3.13970 D30 -0.00211 0.00523 -0.00306 0.00413 0.00115 -0.00096 D31 0.00376 -0.00329 0.00632 -0.00651 -0.00033 0.00343 D32 -3.13984 -0.00093 0.00279 -0.00137 0.00128 -3.13856 D33 -3.13928 0.00090 0.00345 -0.00325 0.00021 -3.13907 D34 0.00031 0.00325 -0.00008 0.00189 0.00181 0.00212 D35 0.87849 0.59518 0.15641 -0.00139 0.14039 1.01888 D36 0.03254 -0.19054 0.05646 -0.05450 0.00405 0.03659 D37 -0.09327 0.10739 -0.05015 0.01263 -0.03718 -0.13045 D38 -3.07175 0.11484 -0.01995 0.01388 -0.00298 -3.07473 D39 -1.63062 0.02760 0.15206 -0.14278 0.00020 -1.63042 D40 1.67408 0.03505 0.18226 -0.14153 0.03440 1.70849 D41 0.03552 0.14701 -0.01686 0.04751 0.02753 0.06305 D42 1.98220 0.02909 0.00894 -0.02938 -0.02108 1.96112 D43 -2.70216 0.12776 0.07009 -0.04022 0.02457 -2.67758 Item Value Threshold Converged? Maximum Force 0.785154 0.000450 NO RMS Force 0.133626 0.000300 NO Maximum Displacement 0.510276 0.001800 NO RMS Displacement 0.099588 0.001200 NO Predicted change in Energy=-5.082183D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.867743 1.314873 0.280327 2 6 0 4.102068 2.333152 -0.311866 3 1 0 6.853599 0.642102 0.867773 4 6 0 6.266133 1.440840 0.396137 5 6 0 4.767285 3.479989 -0.803579 6 6 0 6.137791 3.592355 -0.692028 7 6 0 6.892283 2.569818 -0.087765 8 1 0 4.189544 4.285921 -1.275741 9 1 0 6.656893 4.480730 -1.072208 10 1 0 7.980143 2.685424 -0.009175 11 16 0 2.586742 0.024325 0.564193 12 8 0 1.839305 1.143619 -0.079614 13 8 0 3.359205 0.649612 1.981641 14 6 0 4.163649 0.027721 0.900765 15 1 0 3.785616 -0.977112 1.175046 16 1 0 5.205488 0.027448 1.295294 17 6 0 2.518361 2.316601 -0.490424 18 1 0 2.910429 3.028726 -1.214894 19 1 0 1.475686 2.608737 -0.285621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404936 0.000000 3 H 2.177461 3.438331 0.000000 4 C 1.408820 2.445540 1.097971 0.000000 5 C 2.423360 1.414048 3.898683 2.800713 0.000000 6 C 2.783060 2.423693 3.413115 2.414454 1.379623 7 C 2.410216 2.809188 2.151892 1.378701 2.420004 8 H 3.421758 2.179453 4.996925 3.898959 1.098293 9 H 3.879828 3.423061 4.305495 3.398479 2.155056 10 H 3.413101 3.905789 2.492651 2.156641 3.403656 11 S 2.636106 2.897305 4.322022 3.946223 4.308965 12 O 3.054557 2.566910 5.127592 4.462228 3.815208 13 O 2.369120 2.940464 3.667635 3.404423 4.213215 14 C 1.592938 2.605624 2.759417 2.583021 3.897091 15 H 2.687883 3.642650 3.482641 3.550515 4.974373 16 H 1.673826 3.019399 1.810205 1.982708 4.064152 17 C 2.667792 1.593827 4.841790 3.949524 2.551312 18 H 3.000676 1.649026 5.057872 4.046919 1.954669 19 H 3.674293 2.640931 5.841226 4.977666 3.444123 6 7 8 9 10 6 C 0.000000 7 C 1.407115 0.000000 8 H 2.148819 3.414835 0.000000 9 H 1.096911 2.162434 2.483383 0.000000 10 H 2.164041 1.096805 4.305162 2.470658 0.000000 11 S 5.188341 5.044033 4.910757 6.253278 6.041438 12 O 4.984811 5.250400 4.102244 5.943964 6.331826 13 O 4.850648 4.522420 4.952044 5.905778 5.427795 14 C 4.375025 3.858095 4.782271 5.471579 4.738883 15 H 5.467973 4.881269 5.819711 6.563721 5.693032 16 H 4.186550 3.349892 5.077101 5.248178 4.057732 17 C 3.842976 4.399710 2.699592 4.706312 5.495334 18 H 3.317670 4.163674 1.794541 4.020532 5.222415 19 H 4.782039 5.420349 3.340406 5.564889 6.510781 11 12 13 14 15 11 S 0.000000 12 O 1.491968 0.000000 13 O 1.731139 2.608239 0.000000 14 C 1.612428 2.758431 1.483972 0.000000 15 H 1.677294 3.140031 1.865115 1.108074 0.000000 16 H 2.718887 3.803603 2.065654 1.114039 1.743455 17 C 2.524168 1.416252 3.097899 3.143461 3.902342 18 H 3.506615 2.447406 4.009915 3.879768 4.745999 19 H 2.938676 1.523558 3.539250 3.910792 4.508618 16 17 18 19 16 H 0.000000 17 C 3.955966 0.000000 18 H 4.536079 1.088896 0.000000 19 H 4.803516 1.102025 1.760235 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 0.486358 -0.619052 -0.159275 2 6 0 0.578060 0.774737 -0.008322 3 1 0 1.562318 -2.507337 -0.293534 4 6 0 1.646351 -1.418198 -0.182833 5 6 0 1.860635 1.359608 0.103295 6 6 0 2.991758 0.570317 0.072665 7 6 0 2.886005 -0.825651 -0.068978 8 1 0 1.956562 2.447874 0.216090 9 1 0 3.988153 1.020783 0.159215 10 1 0 3.800850 -1.430378 -0.087522 11 16 0 -2.118644 -0.242327 -0.304531 12 8 0 -1.944289 1.230834 -0.145272 13 8 0 -1.476432 -1.007478 1.109311 14 6 0 -0.934834 -1.334755 -0.232976 15 1 0 -1.859445 -1.889174 -0.488990 16 1 0 -0.193348 -2.144249 -0.043239 17 6 0 -0.654526 1.783729 0.046008 18 1 0 0.220650 2.368953 -0.231975 19 1 0 -1.370505 2.479503 0.512625 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1688278 0.8284540 0.6377250 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 350.0889944787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.006628 0.005157 -0.000343 Ang= 0.96 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) = 0.357601712368 A.U. after 21 cycles NFock= 20 Conv=0.66D-08 -V/T= 1.0104 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 -0.033055458 0.019126961 -0.046130704 2 6 -0.011032732 -0.009679446 0.051265100 3 1 -0.001985844 0.002160675 -0.001129248 4 6 -0.000572412 -0.002978947 -0.005168961 5 6 0.002281498 0.004754042 0.001659829 6 6 0.011583323 0.004001101 -0.001248040 7 6 0.009332803 0.009946390 -0.003407598 8 1 0.001865423 -0.001756311 0.001636880 9 1 -0.002232288 -0.002522340 0.001080288 10 1 -0.003641711 -0.000756535 0.000236963 11 16 -0.138002618 -0.048062214 -0.048113709 12 8 -0.055656101 -0.003081101 -0.050351295 13 8 -0.005664163 0.023835934 0.023235937 14 6 0.198195383 0.060839711 0.074798281 15 1 0.016058390 -0.075043709 -0.006424356 16 1 0.014714063 -0.057717245 0.037995632 17 6 0.058108451 0.013287077 0.021455007 18 1 -0.056273816 -0.012354443 -0.075257886 19 1 -0.004022190 0.076000399 0.023867881 ------------------------------------------------------------------- Cartesian Forces: Max 0.198195383 RMS 0.045151188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.192887341 RMS 0.032046120 Search for a local minimum. Step number 3 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.50D-01 DEPred=-5.08D-01 R= 6.89D-01 TightC=F SS= 1.41D+00 RLast= 5.66D-01 DXNew= 8.4853D-01 1.6994D+00 Trust test= 6.89D-01 RLast= 5.66D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -2.02484 -0.15704 -0.08111 -0.04828 -0.03411 Eigenvalues --- -0.01453 -0.00574 0.00753 0.00891 0.01190 Eigenvalues --- 0.02156 0.02380 0.02437 0.02738 0.02849 Eigenvalues --- 0.03153 0.03979 0.05709 0.09378 0.09687 Eigenvalues --- 0.11007 0.11111 0.11229 0.11627 0.15115 Eigenvalues --- 0.15928 0.16473 0.18087 0.21188 0.23083 Eigenvalues --- 0.23773 0.24984 0.25802 0.25975 0.27158 Eigenvalues --- 0.27580 0.27662 0.34420 0.38590 0.41123 Eigenvalues --- 0.45639 0.48981 0.52374 0.55425 0.58131 Eigenvalues --- 0.59525 0.66839 0.68697 0.78925 1.03598 Eigenvalues --- 4.37373 RFO step: Lambda=-2.02573197D+00 EMin=-2.02483549D+00 I= 1 Eig= -2.02D+00 Dot1= 2.48D-02 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -1.57D-01 Dot1= -5.70D-03 I= 2 Stepn= -3.00D-01 RXN= 6.71D-01 EDone=F I= 3 Eig= -8.11D-02 Dot1= -1.45D-02 I= 3 Stepn= -1.50D-01 RXN= 6.87D-01 EDone=F Mixed 3 eigenvectors in step. Raw Step.Grad= 4.50D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 4.38D-02. Quartic linear search produced a step of 0.78851. Iteration 1 RMS(Cart)= 0.08524565 RMS(Int)= 0.03807452 Iteration 2 RMS(Cart)= 0.01899606 RMS(Int)= 0.01788549 Iteration 3 RMS(Cart)= 0.01659696 RMS(Int)= 0.00081382 Iteration 4 RMS(Cart)= 0.00006040 RMS(Int)= 0.00081321 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00081321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65494 0.02346 0.04714 -0.00233 0.04512 2.70006 R2 2.66228 0.00796 0.02029 0.00971 0.03009 2.69237 R3 3.01022 0.03102 0.07453 0.07290 0.14825 3.15846 R4 2.67216 0.01401 0.02561 0.00519 0.03086 2.70302 R5 3.01190 0.02175 0.05593 -0.01475 0.04065 3.05254 R6 2.07486 -0.00312 -0.00223 0.00043 -0.00180 2.07307 R7 2.60537 0.00594 0.00616 0.00148 0.00758 2.61295 R8 2.60711 0.00445 0.00702 0.00057 0.00750 2.61461 R9 2.07547 -0.00297 -0.00213 -0.00090 -0.00304 2.07244 R10 2.65906 -0.01012 -0.00982 -0.00036 -0.01032 2.64874 R11 2.07286 -0.00347 -0.00315 -0.00041 -0.00356 2.06930 R12 2.07266 -0.00367 -0.00334 -0.00038 -0.00372 2.06894 R13 2.81941 0.07749 0.08918 0.04928 0.13822 2.95763 R14 3.27138 0.02511 0.18091 0.42099 0.60190 3.87328 R15 3.04705 0.19289 0.24920 -0.13637 0.11326 3.16031 R16 2.67633 0.05147 0.07719 -0.00303 0.07342 2.74974 R17 2.09396 0.06098 0.07548 0.12912 0.20460 2.29855 R18 2.10523 0.02723 0.07535 0.11191 0.18725 2.29248 R19 2.05772 0.02173 0.02018 0.00778 0.02796 2.08568 R20 2.08253 0.02839 0.03931 0.00810 0.04741 2.12994 A1 2.10691 -0.00882 -0.00623 -0.00861 -0.01499 2.09192 A2 2.10475 0.03074 0.01775 0.00476 0.02317 2.12792 A3 2.07028 -0.02169 -0.01195 0.00390 -0.00866 2.06162 A4 2.06919 -0.01373 -0.02529 0.00800 -0.01674 2.05245 A5 2.19103 0.04286 0.06078 -0.02102 0.03896 2.22999 A6 2.02296 -0.02914 -0.03549 0.01299 -0.02231 2.00065 A7 2.09596 -0.00723 -0.00604 -0.00090 -0.00697 2.08899 A8 2.08882 0.01374 0.01266 0.00249 0.01519 2.10401 A9 2.09841 -0.00651 -0.00662 -0.00159 -0.00823 2.09018 A10 2.10049 0.01465 0.01845 -0.00320 0.01522 2.11570 A11 2.09113 -0.00689 -0.00809 0.00207 -0.00601 2.08512 A12 2.09157 -0.00776 -0.01036 0.00113 -0.00922 2.08235 A13 2.10388 -0.00269 0.00206 -0.00020 0.00163 2.10551 A14 2.10372 0.00066 -0.00122 0.00045 -0.00066 2.10305 A15 2.07559 0.00203 -0.00084 -0.00025 -0.00097 2.07462 A16 2.09702 -0.00317 -0.00165 0.00159 -0.00025 2.09677 A17 2.10786 0.00101 0.00095 -0.00048 0.00056 2.10843 A18 2.07830 0.00216 0.00070 -0.00111 -0.00031 2.07799 A19 1.88167 -0.01891 -0.06912 0.14505 0.07384 1.95550 A20 2.18760 0.00771 0.01507 -0.03084 -0.01357 2.17403 A21 0.91718 0.02513 0.12242 -0.11563 0.00907 0.92626 A22 2.10170 -0.00026 0.00232 0.04168 0.04183 2.14354 A23 1.93122 -0.06033 -0.06976 0.01913 -0.05081 1.88041 A24 1.29197 0.07599 0.04914 -0.05977 -0.01173 1.28024 A25 1.28295 0.03873 0.06763 -0.02656 0.03990 1.32285 A26 1.80407 -0.05112 -0.04699 0.04718 0.00016 1.80423 A27 2.04040 -0.02260 -0.03043 -0.01524 -0.04758 1.99282 A28 1.27654 0.05698 0.02890 0.01420 0.04286 1.31940 A29 2.73020 -0.05989 -0.00252 -0.01573 -0.01832 2.71188 A30 2.70757 -0.06599 -0.02943 0.00172 -0.02823 2.67934 A31 1.27866 0.05609 0.03056 0.02418 0.05661 1.33527 A32 1.86601 -0.04013 -0.01567 -0.01827 -0.03307 1.83294 A33 3.09604 0.02487 0.00216 -0.01259 -0.01157 3.08448 A34 3.08702 -0.01239 0.02064 0.02062 0.04006 3.12708 A35 3.34352 0.02762 0.02625 -0.01435 0.01242 3.35594 A36 3.28815 -0.00335 -0.02620 -0.09650 -0.12292 3.16524 D1 0.01308 0.00183 -0.00136 -0.00786 -0.00941 0.00367 D2 -3.13199 -0.00090 -0.00342 -0.01858 -0.02242 3.12877 D3 3.10018 0.00625 -0.01220 -0.00668 -0.01931 3.08086 D4 -0.04490 0.00352 -0.01426 -0.01740 -0.03232 -0.07722 D5 3.13333 0.00100 -0.00225 0.00301 0.00090 3.13423 D6 -0.01053 0.00006 0.00003 0.00758 0.00783 -0.00269 D7 0.04518 -0.00494 0.00770 0.00181 0.00943 0.05461 D8 -3.09868 -0.00588 0.00998 0.00639 0.01637 -3.08231 D9 0.12775 0.00624 0.03192 0.02045 0.05132 0.17907 D10 -2.87904 -0.00355 0.00645 -0.07012 -0.06323 -2.94227 D11 -3.06721 0.01092 0.02142 0.02122 0.04137 -3.02585 D12 0.20919 0.00113 -0.00405 -0.06935 -0.07318 0.13600 D13 -0.00747 -0.00253 0.00157 0.00300 0.00485 -0.00262 D14 3.13532 -0.00108 -0.00053 -0.00064 -0.00098 3.13434 D15 3.13727 -0.00020 0.00339 0.01277 0.01603 -3.12988 D16 -0.00312 0.00124 0.00129 0.00913 0.01020 0.00708 D17 -0.06170 -0.01216 -0.01950 0.01236 -0.00764 -0.06934 D18 -2.77415 0.04283 0.01150 0.00822 0.01959 -2.75457 D19 1.87255 0.00449 -0.01571 0.01925 0.00336 1.87591 D20 3.07649 -0.01480 -0.02151 0.00188 -0.02031 3.05618 D21 0.36404 0.04019 0.00949 -0.00226 0.00692 0.37095 D22 -1.27245 0.00184 -0.01772 0.00877 -0.00931 -1.28175 D23 0.00214 -0.00156 0.00068 -0.00230 -0.00164 0.00051 D24 -3.13904 -0.00014 -0.00060 -0.00279 -0.00348 3.14066 D25 3.14146 -0.00251 0.00296 0.00228 0.00530 -3.13642 D26 0.00028 -0.00109 0.00168 0.00179 0.00346 0.00374 D27 -0.00069 0.00110 -0.00077 0.00205 0.00120 0.00051 D28 -3.14136 0.00111 -0.00120 -0.00109 -0.00239 3.13944 D29 3.13970 -0.00035 0.00133 0.00570 0.00702 -3.13646 D30 -0.00096 -0.00034 0.00091 0.00255 0.00343 0.00247 D31 0.00343 0.00104 -0.00026 -0.00246 -0.00283 0.00060 D32 -3.13856 -0.00036 0.00101 -0.00198 -0.00102 -3.13958 D33 -3.13907 0.00102 0.00016 0.00063 0.00070 -3.13837 D34 0.00212 -0.00038 0.00143 0.00112 0.00251 0.00463 D35 1.01888 0.03408 0.11070 -0.04219 0.06511 1.08399 D36 0.03659 0.01593 0.00319 0.00469 0.00971 0.04630 D37 -0.13045 -0.01657 -0.02932 -0.01047 -0.03923 -0.16968 D38 -3.07473 0.01563 -0.00235 -0.02102 -0.02255 -3.09728 D39 -1.63042 -0.00162 0.00016 -0.16099 -0.16239 -1.79280 D40 1.70849 0.03058 0.02713 -0.17155 -0.14570 1.56278 D41 0.06305 -0.00129 0.02171 -0.00189 0.01832 0.08137 D42 1.96112 0.01319 -0.01662 0.00121 -0.01502 1.94610 D43 -2.67758 0.04706 0.01938 0.00920 0.02752 -2.65007 Item Value Threshold Converged? Maximum Force 0.192887 0.000450 NO RMS Force 0.032046 0.000300 NO Maximum Displacement 0.676525 0.001800 NO RMS Displacement 0.101110 0.001200 NO Predicted change in Energy=-2.646488D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.864015 1.319120 0.273719 2 6 0 4.086256 2.355175 -0.328930 3 1 0 6.871537 0.667985 0.846015 4 6 0 6.277832 1.462069 0.376552 5 6 0 4.780413 3.507927 -0.813991 6 6 0 6.155016 3.617597 -0.701034 7 6 0 6.906569 2.595360 -0.105357 8 1 0 4.214326 4.318672 -1.288290 9 1 0 6.674589 4.504603 -1.078324 10 1 0 7.992625 2.709905 -0.027719 11 16 0 2.540124 -0.033096 0.528057 12 8 0 1.805075 1.163088 -0.163621 13 8 0 3.338124 0.498347 2.339643 14 6 0 4.157618 -0.034846 0.952918 15 1 0 3.768110 -1.146498 1.256233 16 1 0 5.322340 -0.043354 1.292081 17 6 0 2.487539 2.386227 -0.557948 18 1 0 2.885037 3.100593 -1.299443 19 1 0 1.430819 2.726009 -0.362303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428812 0.000000 3 H 2.186697 3.461921 0.000000 4 C 1.424741 2.469484 1.097019 0.000000 5 C 2.445604 1.430376 3.897909 2.800927 0.000000 6 C 2.810663 2.451926 3.406902 2.413002 1.383590 7 C 2.438138 2.839338 2.149677 1.382713 2.419810 8 H 3.443730 2.189085 4.994351 3.897427 1.096686 9 H 3.905573 3.446897 4.296686 3.395746 2.156650 10 H 3.437055 3.933990 2.487908 2.158945 3.401966 11 S 2.700675 2.971328 4.399290 4.028515 4.399867 12 O 3.093982 2.579183 5.189752 4.515167 3.843681 13 O 2.696304 3.335985 3.839883 3.663928 4.591642 14 C 1.671386 2.713011 2.805486 2.658620 4.007627 15 H 2.871517 3.856899 3.618270 3.725207 5.193674 16 H 1.761663 3.147780 1.762097 2.004359 4.164231 17 C 2.734597 1.615335 4.913542 4.011692 2.565353 18 H 3.092707 1.714779 5.139334 4.123685 1.998507 19 H 3.764398 2.681413 5.941119 5.063298 3.469178 6 7 8 9 10 6 C 0.000000 7 C 1.401654 0.000000 8 H 2.145379 3.408417 0.000000 9 H 1.095026 2.155386 2.476196 0.000000 10 H 2.157328 1.094836 4.295662 2.462099 0.000000 11 S 5.282582 5.135741 5.003994 6.345469 6.128842 12 O 5.023486 5.299060 4.126389 5.976167 6.379411 13 O 5.187516 4.807212 5.340834 6.234147 5.670958 14 C 4.479453 3.949008 4.896871 5.573839 4.816906 15 H 5.676691 5.070044 6.044980 6.769986 5.862329 16 H 4.250696 3.380152 5.187801 5.303895 4.056196 17 C 3.871322 4.447066 2.692497 4.721196 5.540025 18 H 3.364246 4.225378 1.803012 4.047325 5.278008 19 H 4.819513 5.483332 3.337955 5.583297 6.570350 11 12 13 14 15 11 S 0.000000 12 O 1.565110 0.000000 13 O 2.049653 3.009726 0.000000 14 C 1.672363 2.866384 1.696723 0.000000 15 H 1.810484 3.347189 2.015981 1.216341 0.000000 16 H 2.885232 3.993209 2.308232 1.213129 1.906264 17 C 2.652413 1.455101 3.561407 3.306580 4.172680 18 H 3.643999 2.492055 4.496656 4.064919 5.034787 19 H 3.104184 1.619340 3.987581 4.097262 4.804050 16 17 18 19 16 H 0.000000 17 C 4.166721 0.000000 18 H 4.747720 1.103693 0.000000 19 H 5.054729 1.127114 1.770111 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 0.488165 -0.613077 -0.188938 2 6 0 0.626016 0.793017 0.024143 3 1 0 1.538322 -2.519207 -0.402206 4 6 0 1.647729 -1.438977 -0.245412 5 6 0 1.950013 1.314588 0.168949 6 6 0 3.057358 0.487297 0.108129 7 6 0 2.908731 -0.891011 -0.098777 8 1 0 2.091736 2.390552 0.326863 9 1 0 4.065777 0.899589 0.218528 10 1 0 3.802533 -1.521910 -0.140603 11 16 0 -2.164657 -0.144092 -0.379291 12 8 0 -1.879433 1.378424 -0.155320 13 8 0 -1.685022 -1.266862 1.267043 14 6 0 -1.009058 -1.349443 -0.287024 15 1 0 -2.026819 -1.935290 -0.603935 16 1 0 -0.189324 -2.239235 -0.197646 17 6 0 -0.546557 1.901129 0.104566 18 1 0 0.357542 2.476725 -0.158934 19 1 0 -1.223995 2.640604 0.618996 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9142779 0.7835261 0.6017310 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2216652719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999639 -0.021461 0.004025 0.015665 Ang= -3.08 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) = 0.349185464090 A.U. after 23 cycles NFock= 22 Conv=0.66D-08 -V/T= 1.0103 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 -0.046134872 0.013990349 -0.024336143 2 6 -0.002735851 -0.011380519 0.050492775 3 1 -0.002953374 0.001105130 -0.000556822 4 6 -0.018833668 -0.004820260 -0.004703601 5 6 -0.003916169 -0.008988453 0.006437350 6 6 0.003633977 0.003880988 -0.002383375 7 6 0.005591135 0.002770040 -0.000730079 8 1 0.000863106 -0.001923096 0.001812924 9 1 -0.002202721 -0.001351624 0.000710168 10 1 -0.002478960 -0.001213083 0.000543270 11 16 -0.044692798 0.013007911 0.012704763 12 8 -0.020080564 -0.006082668 -0.032368769 13 8 0.012633132 -0.026721815 -0.126433649 14 6 0.126880665 0.059600955 0.120242897 15 1 0.012282020 -0.009194802 -0.014361684 16 1 -0.032740836 -0.043467131 0.019002623 17 6 0.050843288 -0.010696183 0.033359280 18 1 -0.050141856 -0.020051801 -0.063743182 19 1 0.014184347 0.051536064 0.024311252 ------------------------------------------------------------------- Cartesian Forces: Max 0.126880665 RMS 0.037236937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.136826071 RMS 0.029664941 Search for a local minimum. Step number 4 out of a maximum of 109 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 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.17560 -0.08301 -0.04883 -0.03408 -0.01452 Eigenvalues --- -0.00573 0.00753 0.00890 0.01190 0.02154 Eigenvalues --- 0.02380 0.02436 0.02734 0.02849 0.03154 Eigenvalues --- 0.03976 0.05673 0.09345 0.09685 0.11007 Eigenvalues --- 0.11097 0.11224 0.11437 0.15114 0.15923 Eigenvalues --- 0.16505 0.18102 0.21168 0.22954 0.23422 Eigenvalues --- 0.24933 0.25806 0.25896 0.26886 0.27159 Eigenvalues --- 0.27580 0.27659 0.34554 0.38744 0.41122 Eigenvalues --- 0.46189 0.49559 0.52467 0.55409 0.58147 Eigenvalues --- 0.59525 0.67096 0.69696 0.80579 1.56912 Eigenvalues --- 8.62124 RFO step: Lambda=-2.00515716D-01 EMin=-1.75603223D-01 Quartic linear search produced a step of -0.47662. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.971 Iteration 1 RMS(Cart)= 0.14155721 RMS(Int)= 0.05784535 Iteration 2 RMS(Cart)= 0.04139595 RMS(Int)= 0.02757671 Iteration 3 RMS(Cart)= 0.01877997 RMS(Int)= 0.01145096 Iteration 4 RMS(Cart)= 0.00509894 RMS(Int)= 0.01003394 Iteration 5 RMS(Cart)= 0.00000448 RMS(Int)= 0.01003394 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.01003394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70006 -0.01547 -0.02151 -0.04687 -0.07102 2.62904 R2 2.69237 -0.01614 -0.01434 0.00529 -0.01039 2.68198 R3 3.15846 -0.01881 -0.07066 -0.10272 -0.17926 2.97921 R4 2.70302 -0.00732 -0.01471 -0.00256 -0.01780 2.68521 R5 3.05254 -0.00739 -0.01937 -0.09164 -0.10579 2.94675 R6 2.07307 -0.00264 0.00086 0.00070 0.00156 2.07463 R7 2.61295 0.00013 -0.00361 0.00248 -0.00052 2.61243 R8 2.61461 -0.00163 -0.00357 -0.00443 -0.00663 2.60798 R9 2.07244 -0.00265 0.00145 -0.00447 -0.00302 2.06941 R10 2.64874 -0.00568 0.00492 -0.00488 0.00203 2.65077 R11 2.06930 -0.00238 0.00170 -0.00543 -0.00374 2.06556 R12 2.06894 -0.00255 0.00177 -0.00639 -0.00462 2.06432 R13 2.95763 0.01368 -0.06588 0.12069 0.05624 3.01387 R14 3.87328 -0.11376 -0.28688 -0.30206 -0.58894 3.28435 R15 3.16031 0.07716 -0.05398 0.31963 0.26077 3.42108 R16 2.74974 0.00305 -0.03499 -0.06404 -0.09299 2.65675 R17 2.29855 0.00089 -0.09751 -0.04195 -0.13946 2.15909 R18 2.29248 -0.02582 -0.08925 -0.03736 -0.12661 2.16587 R19 2.08568 0.01179 -0.01333 0.04117 0.02784 2.11352 R20 2.12994 0.00646 -0.02260 -0.00646 -0.02905 2.10088 A1 2.09192 0.00001 0.00714 -0.04733 -0.03633 2.05560 A2 2.12792 0.02154 -0.01104 0.14578 0.11406 2.24198 A3 2.06162 -0.02106 0.00413 -0.09417 -0.07620 1.98542 A4 2.05245 -0.00357 0.00798 0.03087 0.03844 2.09089 A5 2.22999 0.02247 -0.01857 -0.03246 -0.05824 2.17175 A6 2.00065 -0.01888 0.01064 0.00131 0.01938 2.02002 A7 2.08899 -0.00604 0.00332 -0.02358 -0.01866 2.07033 A8 2.10401 0.00834 -0.00724 0.03992 0.02926 2.13327 A9 2.09018 -0.00229 0.00392 -0.01627 -0.01068 2.07950 A10 2.11570 0.00800 -0.00725 0.01066 0.00168 2.11739 A11 2.08512 -0.00453 0.00286 -0.00895 -0.00534 2.07978 A12 2.08235 -0.00346 0.00439 -0.00164 0.00356 2.08591 A13 2.10551 -0.00661 -0.00078 -0.02308 -0.02300 2.08251 A14 2.10305 0.00207 0.00032 0.00814 0.00802 2.11108 A15 2.07462 0.00454 0.00046 0.01495 0.01498 2.08960 A16 2.09677 -0.00618 0.00012 -0.01116 -0.01098 2.08579 A17 2.10843 0.00188 -0.00027 0.00122 0.00087 2.10929 A18 2.07799 0.00430 0.00015 0.00996 0.01004 2.08803 A19 1.95550 0.03991 -0.03519 0.24007 0.21154 2.16704 A20 2.17403 0.02354 0.00647 -0.17955 -0.18492 1.98911 A21 0.92626 -0.13683 -0.00433 0.03914 0.07175 0.99801 A22 2.14354 -0.01817 -0.01994 0.12961 0.09921 2.24274 A23 1.88041 -0.04424 0.02422 -0.01596 0.01412 1.89453 A24 1.28024 0.06465 0.00559 0.14320 0.17168 1.45192 A25 1.32285 0.01424 -0.01902 0.03696 0.04565 1.36850 A26 1.80423 -0.03494 -0.00008 -0.11889 -0.11523 1.68900 A27 1.99282 -0.00773 0.02268 -0.00125 0.03006 2.02288 A28 1.31940 0.05107 -0.02043 0.09944 0.08142 1.40082 A29 2.71188 -0.06816 0.00873 -0.32035 -0.31239 2.39949 A30 2.67934 -0.05996 0.01345 -0.16772 -0.15465 2.52470 A31 1.33527 0.04194 -0.02698 0.19624 0.18697 1.52224 A32 1.83294 -0.03108 0.01576 -0.08520 -0.06094 1.77200 A33 3.08448 0.02970 0.00551 0.02431 0.05645 3.14093 A34 3.12708 -0.02071 -0.01909 -0.08193 -0.06958 3.05750 A35 3.35594 0.02374 -0.00592 0.23690 0.23217 3.58811 A36 3.16524 -0.00165 0.05858 0.20612 0.27916 3.44440 D1 0.00367 0.00331 0.00449 0.04020 0.04162 0.04528 D2 3.12877 0.00489 0.01068 0.01826 0.02165 -3.13276 D3 3.08086 0.01154 0.00921 0.11610 0.12871 -3.07362 D4 -0.07722 0.01312 0.01540 0.09416 0.10875 0.03153 D5 3.13423 0.00142 -0.00043 0.00342 0.00284 3.13707 D6 -0.00269 -0.00103 -0.00373 -0.01488 -0.01644 -0.01913 D7 0.05461 -0.00803 -0.00450 -0.07837 -0.07855 -0.02394 D8 -3.08231 -0.01048 -0.00780 -0.09667 -0.09783 3.10305 D9 0.17907 0.00529 -0.02446 -0.22605 -0.25539 -0.07632 D10 -2.94227 -0.00165 0.03014 -0.04425 -0.03610 -2.97836 D11 -3.02585 0.01410 -0.01972 -0.14995 -0.17012 3.08721 D12 0.13600 0.00716 0.03488 0.03185 0.04916 0.18517 D13 -0.00262 -0.00318 -0.00231 -0.03933 -0.04027 -0.04289 D14 3.13434 -0.00028 0.00047 -0.01960 -0.02013 3.11421 D15 -3.12988 -0.00493 -0.00764 -0.01988 -0.02123 3.13207 D16 0.00708 -0.00202 -0.00486 -0.00016 -0.00110 0.00599 D17 -0.06934 -0.00635 0.00364 0.06936 0.08002 0.01068 D18 -2.75457 0.03957 -0.00934 0.21256 0.20326 -2.55131 D19 1.87591 -0.00188 -0.00160 0.17640 0.17207 2.04798 D20 3.05618 -0.00470 0.00968 0.04822 0.06099 3.11716 D21 0.37095 0.04122 -0.00330 0.19142 0.18422 0.55517 D22 -1.28175 -0.00024 0.00444 0.15526 0.15303 -1.12872 D23 0.00051 -0.00156 0.00078 -0.01334 -0.01197 -0.01146 D24 3.14066 0.00041 0.00166 0.00213 0.00281 -3.13971 D25 -3.13642 -0.00400 -0.00253 -0.03164 -0.03132 3.11545 D26 0.00374 -0.00204 -0.00165 -0.01617 -0.01654 -0.01280 D27 0.00051 0.00069 -0.00057 0.01212 0.01118 0.01169 D28 3.13944 0.00159 0.00114 0.01330 0.01316 -3.13059 D29 -3.13646 -0.00221 -0.00335 -0.00756 -0.00900 3.13772 D30 0.00247 -0.00131 -0.00164 -0.00638 -0.00702 -0.00455 D31 0.00060 0.00175 0.00135 0.01494 0.01453 0.01513 D32 -3.13958 -0.00018 0.00049 -0.00026 -0.00006 -3.13965 D33 -3.13837 0.00086 -0.00033 0.01379 0.01258 -3.12579 D34 0.00463 -0.00107 -0.00120 -0.00141 -0.00201 0.00262 D35 1.08399 -0.08321 -0.03103 0.05810 -0.00301 1.08098 D36 0.04630 0.05929 -0.00463 -0.11276 -0.10805 -0.06175 D37 -0.16968 -0.04093 0.01870 0.26099 0.25260 0.08292 D38 -3.09728 -0.01504 0.01075 0.49303 0.48075 -2.61653 D39 -1.79280 0.00867 0.07740 -0.23164 -0.15574 -1.94854 D40 1.56278 0.03456 0.06945 0.00041 0.07241 1.63519 D41 0.08137 -0.03199 -0.00873 -0.06878 -0.06916 0.01221 D42 1.94610 0.01322 0.00716 -0.00479 0.00481 1.95091 D43 -2.65007 0.02754 -0.01311 0.19640 0.16961 -2.48045 Item Value Threshold Converged? Maximum Force 0.136826 0.000450 NO RMS Force 0.029665 0.000300 NO Maximum Displacement 0.712632 0.001800 NO RMS Displacement 0.166411 0.001200 NO Predicted change in Energy=-2.284401D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.786030 1.367603 0.316782 2 6 0 4.079400 2.377690 -0.328131 3 1 0 6.761858 0.734542 0.955193 4 6 0 6.191101 1.521325 0.444830 5 6 0 4.776811 3.486192 -0.879447 6 6 0 6.144763 3.611244 -0.746420 7 6 0 6.862383 2.616918 -0.065258 8 1 0 4.212938 4.262392 -1.407439 9 1 0 6.673952 4.471637 -1.164082 10 1 0 7.945100 2.711606 0.044655 11 16 0 2.433143 0.011268 0.767261 12 8 0 1.845346 1.263436 -0.026577 13 8 0 3.246405 0.121238 2.299305 14 6 0 4.236833 0.019571 0.922283 15 1 0 4.012466 -1.100677 0.911984 16 1 0 5.295429 -0.058566 1.354584 17 6 0 2.535069 2.373866 -0.544035 18 1 0 2.855866 2.892808 -1.481406 19 1 0 1.663074 2.990790 -0.235822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391228 0.000000 3 H 2.170768 3.397417 0.000000 4 C 1.419243 2.406265 1.097845 0.000000 5 C 2.432996 1.420954 3.857188 2.759462 0.000000 6 C 2.830279 2.441792 3.398781 2.406031 1.380082 7 C 2.453158 2.805589 2.143540 1.382437 2.401698 8 H 3.417773 2.175969 4.952247 3.854540 1.095086 9 H 3.923294 3.437314 4.297084 3.395008 2.156678 10 H 3.443852 3.897962 2.477483 2.157179 3.389986 11 S 2.752934 3.083828 4.392746 4.062816 4.503279 12 O 2.962494 2.514656 5.041399 4.378849 3.776443 13 O 2.802547 3.562145 3.813292 3.751074 4.875401 14 C 1.576528 2.673770 2.624504 2.510456 3.944017 15 H 2.654256 3.693427 3.305912 3.440869 4.983254 16 H 1.835887 3.200875 1.714336 2.031240 4.221987 17 C 2.611589 1.559355 4.775020 3.882171 2.524912 18 H 3.047173 1.758529 5.084477 4.088416 2.098687 19 H 3.562718 2.494603 5.701472 4.808913 3.217924 6 7 8 9 10 6 C 0.000000 7 C 1.402728 0.000000 8 H 2.143103 3.395379 0.000000 9 H 1.093050 2.164002 2.481853 0.000000 10 H 2.162490 1.092393 4.294479 2.484869 0.000000 11 S 5.387687 5.205829 5.095982 6.450537 6.180262 12 O 4.951300 5.196544 4.062759 5.907784 6.269710 13 O 5.464162 4.989477 5.641214 6.532159 5.819896 14 C 4.396008 3.822952 4.840424 5.487564 4.665675 15 H 5.431317 4.785138 5.846574 6.514925 5.545392 16 H 4.313131 3.410207 5.241301 5.363464 4.050990 17 C 3.821251 4.360499 2.669690 4.681395 5.452436 18 H 3.445751 4.258376 1.929475 4.143811 5.316201 19 H 4.553154 5.215524 3.080822 5.306927 6.294479 11 12 13 14 15 11 S 0.000000 12 O 1.594869 0.000000 13 O 1.738001 2.945728 0.000000 14 C 1.810358 2.857752 1.699257 0.000000 15 H 1.936912 3.341607 2.001146 1.142542 0.000000 16 H 2.922756 3.944410 2.263477 1.146131 1.711106 17 C 2.704025 1.405893 3.696609 3.254043 4.046621 18 H 3.679466 2.406768 4.704030 3.992528 4.797288 19 H 3.236778 1.749503 4.143446 4.097998 4.855637 16 17 18 19 16 H 0.000000 17 C 4.140178 0.000000 18 H 4.764968 1.118426 0.000000 19 H 5.002197 1.111740 1.727377 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 0.456823 -0.571936 -0.143224 2 6 0 0.712023 0.786706 0.013234 3 1 0 1.379768 -2.533346 -0.258451 4 6 0 1.565632 -1.457817 -0.140317 5 6 0 2.052835 1.246446 0.113109 6 6 0 3.115368 0.365747 0.108513 7 6 0 2.867001 -1.009625 -0.011114 8 1 0 2.242845 2.320560 0.210006 9 1 0 4.143927 0.725165 0.195936 10 1 0 3.704086 -1.711483 -0.013491 11 16 0 -2.244535 -0.051319 -0.244588 12 8 0 -1.713243 1.443944 -0.084824 13 8 0 -2.021478 -1.298648 0.944977 14 6 0 -0.929852 -1.290802 -0.357239 15 1 0 -1.755988 -1.775133 -0.980396 16 1 0 -0.308131 -2.240034 -0.195883 17 6 0 -0.387086 1.892405 0.044500 18 1 0 0.437192 2.459100 -0.455801 19 1 0 -0.769835 2.647149 0.765492 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0209332 0.7758502 0.5873438 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 342.7942363373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999653 -0.008175 0.006748 0.024122 Ang= -3.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.212104501619 A.U. after 25 cycles NFock= 24 Conv=0.51D-08 -V/T= 1.0062 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 -0.025096705 -0.017058528 -0.019536876 2 6 -0.017171126 0.002755022 0.034634313 3 1 -0.000724996 0.000971406 0.000517217 4 6 0.002083267 -0.001649001 -0.002853998 5 6 -0.003533858 0.003343667 0.004760280 6 6 0.004287811 0.003521430 -0.001700574 7 6 0.004802890 0.000517381 -0.000152535 8 1 0.000858733 -0.001100672 0.001034642 9 1 -0.001341327 -0.001198101 0.000413816 10 1 -0.001683816 -0.000582214 0.000596341 11 16 -0.084492204 0.014724222 0.012916283 12 8 -0.031740887 -0.015298383 -0.020581512 13 8 0.014601307 0.013621389 -0.077555902 14 6 0.100931650 0.011066432 0.078488460 15 1 0.031113291 -0.003894017 -0.033307119 16 1 -0.010037537 -0.028929644 0.032886898 17 6 0.050227981 0.019418420 0.020276820 18 1 -0.050727615 -0.031842266 -0.044135223 19 1 0.017643141 0.031613458 0.013298670 ------------------------------------------------------------------- Cartesian Forces: Max 0.100931650 RMS 0.029454622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.096136513 RMS 0.023669569 Search for a local minimum. Step number 5 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.37D-01 DEPred=-2.28D-01 R= 6.00D-01 TightC=F SS= 1.41D+00 RLast= 1.28D+00 DXNew= 1.4270D+00 3.8468D+00 Trust test= 6.00D-01 RLast= 1.28D+00 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Linear search step of 1.994 exceeds DXMaxT= 1.427 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.17145765 RMS(Int)= 0.16486215 Iteration 2 RMS(Cart)= 0.11687564 RMS(Int)= 0.10919636 Iteration 3 RMS(Cart)= 0.04129492 RMS(Int)= 0.08760245 Iteration 4 RMS(Cart)= 0.01988760 RMS(Int)= 0.07239955 Iteration 5 RMS(Cart)= 0.01867917 RMS(Int)= 0.06097057 Iteration 6 RMS(Cart)= 0.01859101 RMS(Int)= 0.05494336 Iteration 7 RMS(Cart)= 0.00665271 RMS(Int)= 0.05445578 Iteration 8 RMS(Cart)= 0.00016046 RMS(Int)= 0.05445081 Iteration 9 RMS(Cart)= 0.00006205 RMS(Int)= 0.05444898 Iteration 10 RMS(Cart)= 0.00002406 RMS(Int)= 0.05444829 Iteration 11 RMS(Cart)= 0.00000933 RMS(Int)= 0.05444803 Iteration 12 RMS(Cart)= 0.00000362 RMS(Int)= 0.05444792 Iteration 13 RMS(Cart)= 0.00000140 RMS(Int)= 0.05444788 Iteration 14 RMS(Cart)= 0.00000054 RMS(Int)= 0.05444787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62904 0.01789 -0.14205 0.00000 -0.14408 2.48496 R2 2.68198 0.00328 -0.02078 0.00000 -0.02664 2.65534 R3 2.97921 -0.01115 -0.35851 0.00000 -0.39153 2.58768 R4 2.68521 0.00276 -0.03561 0.00000 -0.03672 2.64850 R5 2.94675 0.00757 -0.21157 0.00000 -0.16995 2.77681 R6 2.07463 -0.00083 0.00312 0.00000 0.00312 2.07775 R7 2.61243 0.00040 -0.00104 0.00000 0.00062 2.61305 R8 2.60798 0.00388 -0.01326 0.00000 -0.00733 2.60065 R9 2.06941 -0.00172 -0.00605 0.00000 -0.00605 2.06337 R10 2.65077 0.00002 0.00406 0.00000 0.01164 2.66241 R11 2.06556 -0.00175 -0.00747 0.00000 -0.00747 2.05809 R12 2.06432 -0.00166 -0.00923 0.00000 -0.00923 2.05509 R13 3.01387 0.00072 0.11247 0.00000 0.10981 3.12367 R14 3.28435 -0.06067 -1.17787 0.00000 -1.17787 2.10647 R15 3.42108 0.08651 0.52155 0.00000 0.49593 3.91701 R16 2.65675 0.01112 -0.18598 0.00000 -0.16110 2.49566 R17 2.15909 -0.00199 -0.27892 0.00000 -0.27892 1.88017 R18 2.16587 0.00511 -0.25322 0.00000 -0.25322 1.91266 R19 2.11352 0.00767 0.05568 0.00000 0.05568 2.16920 R20 2.10088 0.00739 -0.05810 0.00000 -0.05810 2.04278 A1 2.05560 -0.00007 -0.07265 0.00000 -0.05373 2.00186 A2 2.24198 0.00789 0.22812 0.00000 0.11161 2.35359 A3 1.98542 -0.00791 -0.15240 0.00000 -0.07254 1.91288 A4 2.09089 -0.00878 0.07688 0.00000 0.06933 2.16021 A5 2.17175 0.02467 -0.11648 0.00000 -0.12856 2.04319 A6 2.02002 -0.01576 0.03876 0.00000 0.05572 2.07574 A7 2.07033 -0.00196 -0.03731 0.00000 -0.03050 2.03983 A8 2.13327 0.00357 0.05851 0.00000 0.04348 2.17675 A9 2.07950 -0.00163 -0.02136 0.00000 -0.01358 2.06592 A10 2.11739 0.00598 0.00337 0.00000 -0.00050 2.11689 A11 2.07978 -0.00297 -0.01067 0.00000 -0.00941 2.07037 A12 2.08591 -0.00305 0.00712 0.00000 0.00922 2.09513 A13 2.08251 0.00042 -0.04601 0.00000 -0.04163 2.04088 A14 2.11108 -0.00081 0.01605 0.00000 0.01385 2.12493 A15 2.08960 0.00039 0.02997 0.00000 0.02777 2.11737 A16 2.08579 -0.00126 -0.02196 0.00000 -0.02195 2.06384 A17 2.10929 -0.00016 0.00173 0.00000 0.00155 2.11085 A18 2.08803 0.00140 0.02007 0.00000 0.01996 2.10799 A19 2.16704 0.00230 0.42308 0.00000 0.44177 2.60882 A20 1.98911 0.03946 -0.36985 0.00000 -0.35397 1.63514 A21 0.99801 -0.09614 0.14350 0.00000 0.33083 1.32884 A22 2.24274 -0.02997 0.19842 0.00000 0.12634 2.36909 A23 1.89453 -0.03992 0.02824 0.00000 0.02354 1.91807 A24 1.45192 0.05364 0.34336 0.00000 0.44545 1.89737 A25 1.36850 0.03600 0.09130 0.00000 0.21182 1.58032 A26 1.68900 -0.03499 -0.23046 0.00000 -0.18926 1.49975 A27 2.02288 -0.00017 0.06012 0.00000 0.08336 2.10625 A28 1.40082 0.05422 0.16283 0.00000 0.17596 1.57678 A29 2.39949 -0.04958 -0.62478 0.00000 -0.61712 1.78237 A30 2.52470 -0.05888 -0.30929 0.00000 -0.30283 2.22187 A31 1.52224 0.02799 0.37394 0.00000 0.44606 1.96829 A32 1.77200 -0.01456 -0.12188 0.00000 -0.05049 1.72151 A33 3.14093 0.01865 0.11290 0.00000 0.25619 3.39712 A34 3.05750 0.00101 -0.13916 0.00000 0.02256 3.08006 A35 3.58811 0.03319 0.46435 0.00000 0.39506 3.98317 A36 3.44440 0.01388 0.55832 0.00000 0.54358 3.98798 D1 0.04528 0.00383 0.08323 0.00000 0.06802 0.11331 D2 -3.13276 0.00784 0.04331 0.00000 0.00679 -3.12597 D3 -3.07362 0.00912 0.25741 0.00000 0.25389 -2.81972 D4 0.03153 0.01313 0.21749 0.00000 0.19266 0.22419 D5 3.13707 -0.00063 0.00568 0.00000 0.00430 3.14138 D6 -0.01913 -0.00272 -0.03288 0.00000 -0.02182 -0.04096 D7 -0.02394 -0.00497 -0.15710 0.00000 -0.13274 -0.15668 D8 3.10305 -0.00705 -0.19565 0.00000 -0.15887 2.94418 D9 -0.07632 0.00621 -0.51077 0.00000 -0.48867 -0.56499 D10 -2.97836 0.01127 -0.07219 0.00000 -0.20364 3.10118 D11 3.08721 0.01124 -0.34025 0.00000 -0.30957 2.77764 D12 0.18517 0.01630 0.09833 0.00000 -0.02454 0.16063 D13 -0.04289 -0.00245 -0.08053 0.00000 -0.07271 -0.11560 D14 3.11421 0.00017 -0.04026 0.00000 -0.04544 3.06877 D15 3.13207 -0.00694 -0.04246 0.00000 -0.00669 3.12539 D16 0.00599 -0.00431 -0.00219 0.00000 0.02059 0.02657 D17 0.01068 -0.00250 0.16005 0.00000 0.18234 0.19302 D18 -2.55131 0.03387 0.40651 0.00000 0.38655 -2.16476 D19 2.04798 -0.00544 0.34414 0.00000 0.34416 2.39215 D20 3.11716 0.00145 0.12197 0.00000 0.12468 -3.04134 D21 0.55517 0.03782 0.36843 0.00000 0.32890 0.88407 D22 -1.12872 -0.00149 0.30607 0.00000 0.28651 -0.84221 D23 -0.01146 -0.00031 -0.02394 0.00000 -0.02051 -0.03197 D24 -3.13971 0.00077 0.00562 0.00000 0.00043 -3.13928 D25 3.11545 -0.00241 -0.06264 0.00000 -0.04712 3.06832 D26 -0.01280 -0.00133 -0.03309 0.00000 -0.02618 -0.03898 D27 0.01169 -0.00040 0.02236 0.00000 0.02127 0.03295 D28 -3.13059 0.00115 0.02632 0.00000 0.01962 -3.11097 D29 3.13772 -0.00303 -0.01801 0.00000 -0.00655 3.13117 D30 -0.00455 -0.00148 -0.01404 0.00000 -0.00820 -0.01275 D31 0.01513 0.00195 0.02906 0.00000 0.01901 0.03414 D32 -3.13965 0.00088 -0.00012 0.00000 -0.00203 3.14151 D33 -3.12579 0.00043 0.02516 0.00000 0.02066 -3.10514 D34 0.00262 -0.00065 -0.00402 0.00000 -0.00039 0.00223 D35 1.08098 -0.05285 -0.00602 0.00000 -0.10824 0.97274 D36 -0.06175 0.04276 -0.21609 0.00000 -0.16435 -0.22610 D37 0.08292 -0.02764 0.50520 0.00000 0.37592 0.45884 D38 -2.61653 0.00699 0.96150 0.00000 0.73318 -1.88335 D39 -1.94854 0.00624 -0.31147 0.00000 -0.22511 -2.17365 D40 1.63519 0.04088 0.14483 0.00000 0.13215 1.76734 D41 0.01221 -0.02803 -0.13833 0.00000 -0.09477 -0.08256 D42 1.95091 0.01909 0.00962 0.00000 0.01616 1.96707 D43 -2.48045 0.01308 0.33923 0.00000 0.28738 -2.19308 Item Value Threshold Converged? Maximum Force 0.096137 0.000450 NO RMS Force 0.023670 0.000300 NO Maximum Displacement 1.198582 0.001800 NO RMS Displacement 0.292844 0.001200 NO Predicted change in Energy=-1.004579D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.708879 1.429284 0.378755 2 6 0 4.092658 2.386750 -0.279059 3 1 0 6.645997 0.832280 1.065183 4 6 0 6.094851 1.612209 0.520353 5 6 0 4.754913 3.442823 -0.919684 6 6 0 6.113128 3.620309 -0.786687 7 6 0 6.808156 2.670001 -0.012856 8 1 0 4.164853 4.154791 -1.500327 9 1 0 6.630982 4.454383 -1.258152 10 1 0 7.882830 2.749939 0.133287 11 16 0 2.346610 0.112841 1.267697 12 8 0 1.963010 1.346246 0.236244 13 8 0 2.846095 -0.238940 2.200068 14 6 0 4.365653 0.173251 0.802631 15 1 0 4.285252 -0.681796 0.300296 16 1 0 5.169003 -0.249079 1.250606 17 6 0 2.637772 2.258025 -0.440111 18 1 0 2.749989 2.337214 -1.579758 19 1 0 2.297336 3.264351 -0.240226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314986 0.000000 3 H 2.140099 3.277636 0.000000 4 C 1.405144 2.290796 1.099496 0.000000 5 C 2.396332 1.401525 3.785608 2.687059 0.000000 6 C 2.851449 2.421085 3.389170 2.396070 1.376204 7 C 2.469758 2.743178 2.136745 1.382765 2.373899 8 H 3.354893 2.150041 4.876166 3.777931 1.091887 9 H 3.940199 3.417135 4.303224 3.395359 2.158112 10 H 3.446498 3.829796 2.464873 2.154325 3.372343 11 S 2.846674 3.257576 4.363867 4.105599 4.655464 12 O 2.750818 2.425611 4.783479 4.150129 3.677844 13 O 3.093560 3.820240 4.107887 4.099099 5.189588 14 C 1.369340 2.478741 2.388142 2.267246 3.715911 15 H 2.154594 3.128693 2.906991 2.930109 4.326826 16 H 1.946469 3.232026 1.839900 2.203375 4.302531 17 C 2.376307 1.469422 4.512707 3.645677 2.473060 18 H 2.915023 1.870036 4.943624 4.015495 2.382811 19 H 3.092919 1.998718 5.150720 4.210603 2.556013 6 7 8 9 10 6 C 0.000000 7 C 1.408887 0.000000 8 H 2.142599 3.377014 0.000000 9 H 1.089096 2.183156 2.496036 0.000000 10 H 2.176175 1.087507 4.297169 2.531472 0.000000 11 S 5.541614 5.299460 5.225450 6.601874 6.236257 12 O 4.841615 5.028899 3.968844 5.803766 6.084836 13 O 5.872649 5.390445 5.893804 6.950678 6.210771 14 C 4.178732 3.586725 4.603976 5.263708 4.411108 15 H 4.799039 4.206858 5.162298 5.857606 4.974663 16 H 4.473712 3.578294 5.288670 5.527550 4.196114 17 C 3.748871 4.212407 2.655891 4.630216 5.299188 18 H 3.685919 4.362872 2.304720 4.432600 5.426870 19 H 3.871123 4.555486 2.422469 4.607910 5.621554 11 12 13 14 15 11 S 0.000000 12 O 1.652976 0.000000 13 O 1.114698 2.673810 0.000000 14 C 2.072793 2.733021 2.105181 0.000000 15 H 2.307736 3.083807 2.424134 0.994943 0.000000 16 H 2.845555 3.721879 2.509478 1.012134 1.367973 17 C 2.757390 1.320645 3.639887 2.979306 3.450354 18 H 3.635732 2.213417 4.575247 3.601233 3.873766 19 H 3.494034 2.004477 4.304558 3.862692 4.451523 16 17 18 19 16 H 0.000000 17 C 3.943504 0.000000 18 H 4.533377 1.147893 0.000000 19 H 4.776322 1.080992 1.690805 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 0.454010 -0.520207 -0.109200 2 6 0 0.809327 0.742375 -0.015255 3 1 0 1.255956 -2.504106 -0.076785 4 6 0 1.513056 -1.437618 -0.003333 5 6 0 2.141240 1.174553 0.043936 6 6 0 3.180113 0.277300 0.142015 7 6 0 2.844114 -1.090931 0.138550 8 1 0 2.343129 2.247585 0.051627 9 1 0 4.215832 0.605665 0.216797 10 1 0 3.615734 -1.853648 0.212958 11 16 0 -2.350500 -0.048943 0.018032 12 8 0 -1.529587 1.384500 -0.042577 13 8 0 -2.532953 -1.030770 0.513286 14 6 0 -0.686539 -1.176924 -0.487304 15 1 0 -1.066494 -1.350259 -1.390355 16 1 0 -0.515779 -2.173735 -0.446983 17 6 0 -0.260643 1.746068 -0.098725 18 1 0 0.278709 2.258380 -0.972964 19 1 0 0.013162 2.435669 0.687421 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3857868 0.7377619 0.5783161 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 348.0734492572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999712 0.004202 0.009815 0.021496 Ang= 2.75 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) = 0.237944888145 A.U. after 23 cycles NFock= 22 Conv=0.47D-08 -V/T= 1.0067 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 0.073568882 -0.003387344 0.003437731 2 6 -0.025060337 0.041863935 -0.021447110 3 1 0.003255324 0.003909143 0.000640813 4 6 0.060463256 0.011478321 0.009808529 5 6 -0.000172581 0.025719821 -0.004355349 6 6 0.006253496 0.003405694 -0.000825960 7 6 0.001545456 -0.002337093 0.001219019 8 1 0.001257663 0.000426120 -0.000731832 9 1 -0.000613942 -0.002507463 0.000823988 10 1 -0.000862878 0.000584669 -0.000177890 11 16 -0.174645205 0.205048640 -0.460167650 12 8 -0.049568427 -0.061981016 0.028552378 13 8 0.164118562 -0.193800258 0.510788676 14 6 -0.048190087 -0.012736665 -0.027989313 15 1 -0.008837808 -0.041931615 -0.057858526 16 1 0.029716198 -0.027185496 0.063940804 17 6 0.034669606 0.067409259 -0.055716153 18 1 -0.039510593 -0.028970429 -0.002617073 19 1 -0.027386586 0.014991776 0.012674919 ------------------------------------------------------------------- Cartesian Forces: Max 0.510788676 RMS 0.107303982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.561941186 RMS 0.062619689 Search for a local minimum. Step number 6 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 ITU= 0 1 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.41600. Iteration 1 RMS(Cart)= 0.11056328 RMS(Int)= 0.03168467 Iteration 2 RMS(Cart)= 0.02544081 RMS(Int)= 0.00975740 Iteration 3 RMS(Cart)= 0.00618916 RMS(Int)= 0.00705024 Iteration 4 RMS(Cart)= 0.00002922 RMS(Int)= 0.00705020 Iteration 5 RMS(Cart)= 0.00000038 RMS(Int)= 0.00705020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48496 0.10022 0.05993 0.00000 0.06178 2.54674 R2 2.65534 0.05815 0.01108 0.00000 0.01198 2.66731 R3 2.58768 0.10564 0.16287 0.00000 0.16774 2.75542 R4 2.64850 0.02056 0.01527 0.00000 0.01554 2.66403 R5 2.77681 0.05781 0.07070 0.00000 0.06633 2.84314 R6 2.07775 -0.00082 -0.00130 0.00000 -0.00130 2.07645 R7 2.61305 0.00314 -0.00026 0.00000 -0.00056 2.61249 R8 2.60065 0.01398 0.00305 0.00000 0.00214 2.60279 R9 2.06337 -0.00001 0.00252 0.00000 0.00252 2.06588 R10 2.66241 0.01382 -0.00484 0.00000 -0.00607 2.65634 R11 2.05809 -0.00257 0.00311 0.00000 0.00311 2.06120 R12 2.05509 -0.00083 0.00384 0.00000 0.00384 2.05893 R13 3.12367 -0.00705 -0.04568 0.00000 -0.04687 3.07680 R14 2.10647 0.56194 0.48999 0.00000 0.48999 2.59646 R15 3.91701 0.04498 -0.20630 0.00000 -0.20301 3.71400 R16 2.49566 0.05853 0.06702 0.00000 0.06275 2.55840 R17 1.88017 0.06596 0.11603 0.00000 0.11603 1.99620 R18 1.91266 0.06323 0.10534 0.00000 0.10534 2.01799 R19 2.16920 -0.00326 -0.02316 0.00000 -0.02316 2.14604 R20 2.04278 0.02492 0.02417 0.00000 0.02417 2.06695 A1 2.00186 -0.00676 0.02235 0.00000 0.01956 2.02142 A2 2.35359 -0.04149 -0.04643 0.00000 -0.03028 2.32331 A3 1.91288 0.04885 0.03018 0.00000 0.01964 1.93252 A4 2.16021 -0.01210 -0.02884 0.00000 -0.02835 2.13186 A5 2.04319 -0.00189 0.05348 0.00000 0.05763 2.10082 A6 2.07574 0.01412 -0.02318 0.00000 -0.02726 2.04848 A7 2.03983 0.00988 0.01269 0.00000 0.01158 2.05141 A8 2.17675 -0.01012 -0.01809 0.00000 -0.01576 2.16099 A9 2.06592 0.00023 0.00565 0.00000 0.00447 2.07038 A10 2.11689 -0.00253 0.00021 0.00000 0.00110 2.11799 A11 2.07037 0.00273 0.00392 0.00000 0.00353 2.07390 A12 2.09513 -0.00022 -0.00384 0.00000 -0.00430 2.09083 A13 2.04088 0.01771 0.01732 0.00000 0.01674 2.05762 A14 2.12493 -0.00824 -0.00576 0.00000 -0.00547 2.11946 A15 2.11737 -0.00947 -0.01155 0.00000 -0.01127 2.10611 A16 2.06384 0.01366 0.00913 0.00000 0.00919 2.07303 A17 2.11085 -0.00628 -0.00065 0.00000 -0.00066 2.11019 A18 2.10799 -0.00740 -0.00830 0.00000 -0.00832 2.09967 A19 2.60882 0.04483 -0.18378 0.00000 -0.19020 2.41862 A20 1.63514 -0.00740 0.14725 0.00000 0.14808 1.78321 A21 1.32884 0.06472 -0.13762 0.00000 -0.16140 1.16743 A22 2.36909 0.04020 -0.05256 0.00000 -0.04656 2.32253 A23 1.91807 0.01515 -0.00979 0.00000 -0.01184 1.90623 A24 1.89737 0.01069 -0.18530 0.00000 -0.20067 1.69670 A25 1.58032 0.00515 -0.08811 0.00000 -0.10543 1.47489 A26 1.49975 0.00355 0.07873 0.00000 0.07351 1.57326 A27 2.10625 -0.01419 -0.03468 0.00000 -0.03781 2.06844 A28 1.57678 0.04277 -0.07320 0.00000 -0.07684 1.49993 A29 1.78237 0.02881 0.25672 0.00000 0.25592 2.03828 A30 2.22187 -0.03715 0.12598 0.00000 0.12613 2.34800 A31 1.96829 -0.01226 -0.18556 0.00000 -0.19346 1.77483 A32 1.72151 0.01117 0.02100 0.00000 0.00923 1.73074 A33 3.39712 0.01424 -0.10657 0.00000 -0.12716 3.26996 A34 3.08006 0.00870 -0.00938 0.00000 -0.03191 3.04815 A35 3.98317 0.00873 -0.16434 0.00000 -0.16359 3.81958 A36 3.98798 0.03554 -0.22613 0.00000 -0.22881 3.75916 D1 0.11331 0.00087 -0.02830 0.00000 -0.02668 0.08663 D2 -3.12597 0.00326 -0.00282 0.00000 0.00096 -3.12502 D3 -2.81972 -0.00986 -0.10562 0.00000 -0.10532 -2.92504 D4 0.22419 -0.00747 -0.08014 0.00000 -0.07768 0.14650 D5 3.14138 -0.00082 -0.00179 0.00000 -0.00196 3.13942 D6 -0.04096 -0.00109 0.00908 0.00000 0.00750 -0.03345 D7 -0.15668 -0.00208 0.05522 0.00000 0.05321 -0.10347 D8 2.94418 -0.00235 0.06609 0.00000 0.06267 3.00685 D9 -0.56499 -0.00730 0.20329 0.00000 0.20028 -0.36471 D10 3.10118 0.01746 0.08471 0.00000 0.10159 -3.08041 D11 2.77764 -0.01345 0.12878 0.00000 0.12426 2.90190 D12 0.16063 0.01131 0.01021 0.00000 0.02558 0.18620 D13 -0.11560 -0.00004 0.03025 0.00000 0.02965 -0.08595 D14 3.06877 0.00038 0.01890 0.00000 0.01977 3.08854 D15 3.12539 -0.00160 0.00278 0.00000 -0.00169 3.12370 D16 0.02657 -0.00118 -0.00856 0.00000 -0.01156 0.01501 D17 0.19302 -0.00245 -0.07585 0.00000 -0.07835 0.11467 D18 -2.16476 0.01859 -0.16080 0.00000 -0.15705 -2.32181 D19 2.39215 -0.00333 -0.14317 0.00000 -0.14508 2.24706 D20 -3.04134 -0.00166 -0.05187 0.00000 -0.05237 -3.09371 D21 0.88407 0.01938 -0.13682 0.00000 -0.13107 0.75300 D22 -0.84221 -0.00254 -0.11919 0.00000 -0.11910 -0.96132 D23 -0.03197 0.00020 0.00853 0.00000 0.00843 -0.02354 D24 -3.13928 0.00066 -0.00018 0.00000 0.00054 -3.13874 D25 3.06832 0.00014 0.01960 0.00000 0.01813 3.08646 D26 -0.03898 0.00059 0.01089 0.00000 0.01024 -0.02874 D27 0.03295 0.00020 -0.00885 0.00000 -0.00887 0.02409 D28 -3.11097 0.00063 -0.00816 0.00000 -0.00742 -3.11839 D29 3.13117 -0.00015 0.00273 0.00000 0.00130 3.13247 D30 -0.01275 0.00027 0.00341 0.00000 0.00274 -0.01001 D31 0.03414 0.00164 -0.00791 0.00000 -0.00674 0.02740 D32 3.14151 0.00121 0.00085 0.00000 0.00126 -3.14042 D33 -3.10514 0.00122 -0.00859 0.00000 -0.00818 -3.11332 D34 0.00223 0.00078 0.00016 0.00000 -0.00018 0.00205 D35 0.97274 0.06819 0.04503 0.00000 0.06150 1.03424 D36 -0.22610 -0.02503 0.06837 0.00000 0.06046 -0.16564 D37 0.45884 0.02436 -0.15638 0.00000 -0.14262 0.31622 D38 -1.88335 0.02907 -0.30500 0.00000 -0.27908 -2.16243 D39 -2.17365 -0.00669 0.09365 0.00000 0.08307 -2.09058 D40 1.76734 -0.00198 -0.05497 0.00000 -0.05339 1.71395 D41 -0.08256 0.01341 0.03942 0.00000 0.03579 -0.04677 D42 1.96707 0.02777 -0.00672 0.00000 -0.00807 1.95900 D43 -2.19308 -0.00446 -0.11955 0.00000 -0.11394 -2.30702 Item Value Threshold Converged? Maximum Force 0.561941 0.000450 NO RMS Force 0.062620 0.000300 NO Maximum Displacement 0.530748 0.001800 NO RMS Displacement 0.122851 0.001200 NO Predicted change in Energy=-1.693313D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.732423 1.406654 0.356489 2 6 0 4.082643 2.385068 -0.304365 3 1 0 6.684204 0.798748 1.030825 4 6 0 6.126506 1.579056 0.494660 5 6 0 4.763328 3.458551 -0.914026 6 6 0 6.125182 3.613282 -0.778131 7 6 0 6.825685 2.648057 -0.034114 8 1 0 4.186554 4.195611 -1.479003 9 1 0 6.650104 4.455127 -1.231420 10 1 0 7.903720 2.732628 0.099245 11 16 0 2.366167 0.072546 1.061044 12 8 0 1.907192 1.326718 0.129732 13 8 0 3.032021 -0.143326 2.243365 14 6 0 4.321194 0.102242 0.861931 15 1 0 4.201912 -0.896823 0.540214 16 1 0 5.244457 -0.156575 1.331993 17 6 0 2.591479 2.315706 -0.492008 18 1 0 2.796719 2.581995 -1.576735 19 1 0 2.016476 3.199617 -0.201435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347678 0.000000 3 H 2.152609 3.326750 0.000000 4 C 1.411481 2.337835 1.098809 0.000000 5 C 2.413596 1.409746 3.814022 2.715723 0.000000 6 C 2.845408 2.430006 3.392113 2.399599 1.377336 7 C 2.464832 2.768841 2.138704 1.382468 2.384210 8 H 3.383088 2.160703 4.906748 3.808559 1.093218 9 H 3.936005 3.425847 4.299770 3.394892 2.157272 10 H 3.446956 3.858021 2.468796 2.155359 3.378718 11 S 2.806316 3.187223 4.378781 4.090295 4.594814 12 O 2.835443 2.457871 4.889843 4.242577 3.713712 13 O 2.975586 3.739989 3.961843 3.949735 5.093139 14 C 1.458106 2.574577 2.469304 2.361148 3.822868 15 H 2.370908 3.390922 3.045888 3.136258 4.625937 16 H 1.912452 3.238430 1.753914 2.119328 4.283132 17 C 2.475876 1.504523 4.622832 3.743338 2.490205 18 H 2.977538 1.819699 5.009180 4.047721 2.252795 19 H 3.301873 2.223315 5.391690 4.472484 2.849567 6 7 8 9 10 6 C 0.000000 7 C 1.405676 0.000000 8 H 2.142104 3.383436 0.000000 9 H 1.090741 2.174827 2.489522 0.000000 10 H 2.169916 1.089539 4.295172 2.511817 0.000000 11 S 5.481749 5.264972 5.173521 6.543281 6.218166 12 O 4.883035 5.095523 4.001758 5.842507 6.159209 13 O 5.727931 5.231694 5.832268 6.805176 6.049943 14 C 4.274527 3.681921 4.717390 5.362233 4.509447 15 H 5.077209 4.447495 5.478172 6.146194 5.202956 16 H 4.409095 3.497497 5.287947 5.460285 4.115682 17 C 3.775265 4.271840 2.655648 4.647180 5.361278 18 H 3.574911 4.314697 2.131889 4.298423 5.377086 19 H 4.169552 4.843625 2.708029 4.909957 5.913385 11 12 13 14 15 11 S 0.000000 12 O 1.628173 0.000000 13 O 1.373989 2.809576 0.000000 14 C 1.965364 2.804079 1.905422 0.000000 15 H 2.140304 3.221548 2.199347 1.056343 0.000000 16 H 2.900080 3.844857 2.392833 1.067876 1.503922 17 C 2.737609 1.353849 3.704481 3.118410 3.738893 18 H 3.666141 2.297609 4.698501 3.797406 4.307925 19 H 3.390386 1.905090 4.264230 4.004523 4.701808 16 17 18 19 16 H 0.000000 17 C 4.059241 0.000000 18 H 4.685284 1.135635 0.000000 19 H 4.902580 1.093783 1.697553 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 0.448743 -0.540258 -0.115408 2 6 0 0.777516 0.762063 -0.005377 3 1 0 1.286500 -2.523090 -0.131753 4 6 0 1.522937 -1.453353 -0.047249 5 6 0 2.117620 1.194116 0.064151 6 6 0 3.158559 0.294124 0.123444 7 6 0 2.846505 -1.075871 0.082721 8 1 0 2.324246 2.266958 0.102113 9 1 0 4.194595 0.626787 0.198825 10 1 0 3.639305 -1.821861 0.128137 11 16 0 -2.309801 -0.025415 -0.087505 12 8 0 -1.586564 1.432895 -0.052720 13 8 0 -2.351559 -1.172979 0.666948 14 6 0 -0.795988 -1.230572 -0.431922 15 1 0 -1.366250 -1.544125 -1.263996 16 1 0 -0.433834 -2.226652 -0.301427 17 6 0 -0.289809 1.821782 -0.042823 18 1 0 0.385385 2.361643 -0.779253 19 1 0 -0.284638 2.555452 0.768388 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2088494 0.7551821 0.5796736 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 345.2536683310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999850 0.001268 0.006320 0.016084 Ang= 1.99 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.001995 -0.003344 -0.005582 Ang= -0.78 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) = 0.142159697216 A.U. after 24 cycles NFock= 23 Conv=0.66D-08 -V/T= 1.0041 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 0.033076556 -0.036136463 -0.009587355 2 6 -0.026150317 0.022666593 0.004113298 3 1 0.001588106 0.002764488 0.000705577 4 6 0.035304483 0.005259801 0.003944760 5 6 -0.003432496 0.015834441 0.001476802 6 6 0.006108240 0.003726498 -0.001282252 7 6 0.002961427 -0.001087597 0.000967804 8 1 0.001006255 -0.000240757 0.000152388 9 1 -0.000891593 -0.001997507 0.000542465 10 1 -0.001078631 0.000111632 0.000228359 11 16 0.017679504 0.028658331 -0.049584696 12 8 -0.029532382 -0.043155598 -0.004386844 13 8 -0.055106190 -0.027131946 0.162096337 14 6 0.009072929 0.030506695 -0.100101267 15 1 0.017432128 -0.018889232 -0.044870728 16 1 -0.001458996 -0.020514184 0.059200526 17 6 0.040038218 0.058501968 -0.014056965 18 1 -0.046774222 -0.034359958 -0.018387484 19 1 0.000156981 0.015482795 0.008829275 ------------------------------------------------------------------- Cartesian Forces: Max 0.162096337 RMS 0.034696475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.140873250 RMS 0.029881048 Search for a local minimum. Step number 7 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 ITU= 0 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.06845 -0.04307 -0.03111 -0.01375 -0.00544 Eigenvalues --- 0.00593 0.00790 0.01163 0.01427 0.02210 Eigenvalues --- 0.02379 0.02434 0.02724 0.02859 0.03103 Eigenvalues --- 0.04549 0.05137 0.09113 0.09686 0.11004 Eigenvalues --- 0.11071 0.11222 0.11409 0.15106 0.15901 Eigenvalues --- 0.16722 0.18037 0.20614 0.22433 0.22731 Eigenvalues --- 0.24867 0.25804 0.25942 0.27154 0.27571 Eigenvalues --- 0.27584 0.32954 0.37833 0.40201 0.42852 Eigenvalues --- 0.48787 0.51047 0.55326 0.57828 0.59503 Eigenvalues --- 0.66625 0.69165 0.71861 0.86232 1.98853 Eigenvalues --- 9.25163 RFO step: Lambda=-2.33180204D-01 EMin=-6.84459107D-02 Quartic linear search produced a step of 1.18518. Iteration 1 RMS(Cart)= 0.12694018 RMS(Int)= 0.15101762 Iteration 2 RMS(Cart)= 0.11103956 RMS(Int)= 0.09313223 Iteration 3 RMS(Cart)= 0.05215007 RMS(Int)= 0.07179170 Iteration 4 RMS(Cart)= 0.02057228 RMS(Int)= 0.06095243 Iteration 5 RMS(Cart)= 0.01884375 RMS(Int)= 0.05604949 Iteration 6 RMS(Cart)= 0.00358887 RMS(Int)= 0.05587138 Iteration 7 RMS(Cart)= 0.00012831 RMS(Int)= 0.05585305 Iteration 8 RMS(Cart)= 0.00004650 RMS(Int)= 0.05584644 Iteration 9 RMS(Cart)= 0.00001702 RMS(Int)= 0.05584401 Iteration 10 RMS(Cart)= 0.00000625 RMS(Int)= 0.05584313 Iteration 11 RMS(Cart)= 0.00000229 RMS(Int)= 0.05584280 Iteration 12 RMS(Cart)= 0.00000084 RMS(Int)= 0.05584268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54674 0.04887 -0.09754 0.02506 -0.06913 2.47762 R2 2.66731 0.03473 -0.01738 0.02444 0.00345 2.67076 R3 2.75542 0.02893 -0.26523 -0.10830 -0.39733 2.35809 R4 2.66403 0.01120 -0.02510 0.01516 -0.01047 2.65356 R5 2.84314 0.01801 -0.12281 0.08109 -0.01082 2.83232 R6 2.07645 -0.00081 0.00216 -0.00291 -0.00075 2.07569 R7 2.61249 0.00242 0.00007 -0.00585 -0.00486 2.60763 R8 2.60279 0.01033 -0.00615 0.00801 0.00546 2.60825 R9 2.06588 -0.00077 -0.00419 -0.00033 -0.00452 2.06136 R10 2.65634 0.00814 0.00660 0.00202 0.01323 2.66957 R11 2.06120 -0.00220 -0.00517 -0.00523 -0.01040 2.05081 R12 2.05893 -0.00103 -0.00639 -0.00471 -0.01110 2.04783 R13 3.07680 0.00676 0.07459 0.06401 0.13376 3.21056 R14 2.59646 0.11704 -0.81527 -0.10348 -0.91875 1.67772 R15 3.71400 0.06544 0.34716 0.18805 0.52041 4.23441 R16 2.55840 0.03483 -0.11656 0.08765 -0.01888 2.53952 R17 1.99620 0.02956 -0.19306 -0.19380 -0.38686 1.60934 R18 2.01799 0.02977 -0.17526 0.07224 -0.10302 1.91497 R19 2.14604 0.00105 0.03854 -0.00574 0.03280 2.17884 R20 2.06695 0.01478 -0.04022 0.07035 0.03013 2.09708 A1 2.02142 -0.00376 -0.04050 0.02928 0.00193 2.02336 A2 2.32331 -0.02190 0.09639 -0.03331 -0.02195 2.30136 A3 1.93252 0.02596 -0.06269 0.00372 0.00074 1.93326 A4 2.13186 -0.00593 0.04857 -0.05655 -0.01572 2.11615 A5 2.10082 -0.00178 -0.08406 0.11069 0.02685 2.12767 A6 2.04848 0.00762 0.03373 -0.05248 -0.01353 2.03496 A7 2.05141 0.00521 -0.02243 0.00064 -0.01758 2.03382 A8 2.16099 -0.00493 0.03285 0.00232 0.02648 2.18746 A9 2.07038 -0.00028 -0.01080 -0.00300 -0.00935 2.06103 A10 2.11799 -0.00046 0.00071 0.03334 0.03269 2.15067 A11 2.07390 0.00095 -0.00697 -0.01574 -0.02245 2.05145 A12 2.09083 -0.00051 0.00583 -0.01757 -0.01066 2.08017 A13 2.05762 0.00864 -0.02950 0.00489 -0.02121 2.03640 A14 2.11946 -0.00421 0.00993 -0.00501 0.00323 2.12269 A15 2.10611 -0.00443 0.01957 0.00012 0.01798 2.12409 A16 2.07303 0.00623 -0.01513 -0.01333 -0.02815 2.04488 A17 2.11019 -0.00317 0.00106 0.00500 0.00591 2.11609 A18 2.09967 -0.00307 0.01380 0.00836 0.02186 2.12154 A19 2.41862 0.02937 0.29816 0.20639 0.47923 2.89784 A20 1.78321 -0.04354 -0.24402 -0.20662 -0.39122 1.39200 A21 1.16743 0.14087 0.20080 0.15393 0.48008 1.64752 A22 2.32253 0.04595 0.09456 0.28241 0.32990 2.65243 A23 1.90623 0.02614 0.01387 0.06974 0.05675 1.96298 A24 1.69670 0.02082 0.29010 0.17884 0.54039 2.23709 A25 1.47489 0.02032 0.12609 0.29611 0.48677 1.96166 A26 1.57326 -0.01809 -0.13718 -0.10680 -0.17429 1.39898 A27 2.06844 -0.01205 0.05399 -0.25824 -0.19663 1.87181 A28 1.49993 0.04233 0.11747 0.08648 0.18706 1.68699 A29 2.03828 0.00369 -0.42809 0.37960 -0.04554 1.99274 A30 2.34800 -0.04725 -0.20941 0.06538 -0.14155 2.20645 A31 1.77483 0.00984 0.29937 -0.26288 0.03744 1.81228 A32 1.73074 0.00518 -0.04890 0.18868 0.16834 1.89908 A33 3.26996 0.00273 0.15292 0.07204 0.36611 3.63606 A34 3.04815 0.00223 -0.01109 0.18931 0.31248 3.36063 A35 3.81958 0.02734 0.27433 0.36005 0.53507 4.35465 A36 3.75916 0.06149 0.37306 0.40180 0.69533 4.45450 D1 0.08663 0.00270 0.04900 0.00105 0.03685 0.12348 D2 -3.12502 0.00145 0.00917 0.02790 0.00263 -3.12239 D3 -2.92504 -0.00269 0.17609 0.00322 0.17234 -2.75270 D4 0.14650 -0.00394 0.13626 0.03008 0.13812 0.28463 D5 3.13942 -0.00189 0.00278 -0.00515 0.00380 -3.13996 D6 -0.03345 -0.00198 -0.01697 -0.00681 -0.01078 -0.04423 D7 -0.10347 -0.00078 -0.09426 -0.01016 -0.10541 -0.20887 D8 3.00685 -0.00086 -0.11401 -0.01182 -0.11998 2.88686 D9 -0.36471 -0.01462 -0.34180 -0.10671 -0.40463 -0.76934 D10 -3.08041 0.02590 -0.12095 0.18395 -0.08495 3.11783 D11 2.90190 -0.01834 -0.21963 -0.10622 -0.27459 2.62731 D12 0.18620 0.02217 0.00123 0.18444 0.04509 0.23129 D13 -0.08595 -0.00177 -0.05103 0.00533 -0.04164 -0.12759 D14 3.08854 -0.00116 -0.03042 0.00466 -0.02866 3.05988 D15 3.12370 -0.00022 -0.00992 -0.02703 -0.01073 3.11297 D16 0.01501 0.00040 0.01069 -0.02771 0.00225 0.01726 D17 0.11467 -0.00258 0.12324 -0.01327 0.11280 0.22747 D18 -2.32181 0.03114 0.27200 -0.02403 0.25485 -2.06696 D19 2.24706 0.00418 0.23594 -0.27908 -0.02214 2.22493 D20 -3.09371 -0.00428 0.08570 0.01177 0.07991 -3.01380 D21 0.75300 0.02943 0.23446 0.00101 0.22196 0.97495 D22 -0.96132 0.00247 0.19841 -0.25404 -0.05503 -1.01634 D23 -0.02354 0.00008 -0.01431 0.00187 -0.01606 -0.03960 D24 -3.13874 0.00041 0.00115 0.00045 -0.00336 3.14109 D25 3.08646 0.00009 -0.03436 0.00025 -0.03097 3.05549 D26 -0.02874 0.00042 -0.01889 -0.00117 -0.01827 -0.04701 D27 0.02409 0.00008 0.01470 -0.00643 0.01288 0.03696 D28 -3.11839 0.00059 0.01446 -0.00318 0.00912 -3.10927 D29 3.13247 -0.00051 -0.00623 -0.00570 -0.00050 3.13196 D30 -0.01001 -0.00001 -0.00647 -0.00245 -0.00426 -0.01427 D31 0.02740 0.00139 0.01455 0.00490 0.01340 0.04080 D32 -3.14042 0.00106 -0.00092 0.00626 0.00041 -3.14002 D33 -3.11332 0.00089 0.01479 0.00168 0.01716 -3.09615 D34 0.00205 0.00056 -0.00068 0.00305 0.00417 0.00622 D35 1.03424 0.12494 -0.05540 -0.14732 -0.23332 0.80092 D36 -0.16564 -0.03457 -0.12313 -0.10506 -0.18837 -0.35400 D37 0.31622 0.02593 0.27650 0.09843 0.29939 0.61561 D38 -2.16243 0.03836 0.53819 0.34172 0.54921 -1.61322 D39 -2.09058 -0.00241 -0.16834 -0.18713 -0.21213 -2.30271 D40 1.71395 0.01002 0.09334 0.05615 0.03770 1.75165 D41 -0.04677 0.02721 -0.06990 0.08505 0.04407 -0.00270 D42 1.95900 0.03552 0.00959 -0.03937 -0.00120 1.95780 D43 -2.30702 0.02226 0.20555 -0.01051 0.18890 -2.11812 Item Value Threshold Converged? Maximum Force 0.140873 0.000450 NO RMS Force 0.029881 0.000300 NO Maximum Displacement 1.136025 0.001800 NO RMS Displacement 0.244086 0.001200 NO Predicted change in Energy=-1.264770D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.743487 1.425229 0.385765 2 6 0 4.100310 2.356920 -0.275486 3 1 0 6.684632 0.844427 1.082428 4 6 0 6.135716 1.619995 0.531346 5 6 0 4.787266 3.395350 -0.924748 6 6 0 6.146649 3.597942 -0.798020 7 6 0 6.854934 2.669271 -0.003312 8 1 0 4.198829 4.093329 -1.521797 9 1 0 6.646514 4.427043 -1.288399 10 1 0 7.924238 2.754000 0.150760 11 16 0 2.334501 0.150779 1.520699 12 8 0 2.135127 1.350546 0.334419 13 8 0 2.562879 -0.326215 2.233810 14 6 0 4.422195 0.265226 0.714836 15 1 0 4.559570 -0.295665 0.088899 16 1 0 4.976343 -0.420165 1.214891 17 6 0 2.617830 2.297505 -0.487909 18 1 0 2.649504 2.252695 -1.639594 19 1 0 2.077440 3.216671 -0.180330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.311098 0.000000 3 H 2.142595 3.287900 0.000000 4 C 1.413305 2.310176 1.098410 0.000000 5 C 2.366588 1.404204 3.759782 2.662783 0.000000 6 C 2.844450 2.449629 3.377478 2.383193 1.380226 7 C 2.481377 2.785605 2.130233 1.379897 2.377285 8 H 3.324787 2.139653 4.849389 3.752907 1.090826 9 H 3.928769 3.434320 4.296209 3.384066 2.157182 10 H 3.455147 3.868047 2.459898 2.151656 3.377667 11 S 2.952204 3.348346 4.426835 4.193645 4.745894 12 O 2.609934 2.290571 4.638283 4.014486 3.577788 13 O 3.352294 3.982395 4.436770 4.410361 5.364180 14 C 1.247847 2.336563 2.364153 2.192082 3.552350 15 H 1.755970 2.716598 2.608217 2.519870 3.834439 16 H 2.036456 3.271217 2.129552 2.444102 4.378580 17 C 2.458167 1.498799 4.595244 3.724704 2.470333 18 H 3.028456 1.994114 5.067039 4.155354 2.527191 19 H 3.261523 2.200052 5.333697 4.418763 2.815891 6 7 8 9 10 6 C 0.000000 7 C 1.412678 0.000000 8 H 2.136180 3.374705 0.000000 9 H 1.085239 2.187384 2.481330 0.000000 10 H 2.184547 1.083664 4.297665 2.550065 0.000000 11 S 5.638428 5.394417 5.317537 6.691108 6.316538 12 O 4.735559 4.912197 3.902213 5.696576 5.959633 13 O 6.118367 5.692047 6.026051 7.188567 6.524645 14 C 4.045920 3.494766 4.439233 5.126525 4.333184 15 H 4.297164 3.750739 4.689109 5.343805 4.541506 16 H 4.643987 3.815461 5.335319 5.705380 4.460694 17 C 3.773575 4.280899 2.606428 4.626663 5.364163 18 H 3.840307 4.531732 2.408779 4.563684 5.592807 19 H 4.133446 4.812010 2.658638 4.854818 5.874414 11 12 13 14 15 11 S 0.000000 12 O 1.698956 0.000000 13 O 0.887810 2.569472 0.000000 14 C 2.240755 2.559945 2.472679 0.000000 15 H 2.683337 2.940785 2.930589 0.851626 0.000000 16 H 2.720078 3.461670 2.621418 1.013359 1.207086 17 C 2.953508 1.343859 3.780830 2.971949 3.290531 18 H 3.808508 2.230512 4.654196 3.554688 3.623559 19 H 3.515576 1.936677 4.314598 3.874303 4.309288 16 17 18 19 16 H 0.000000 17 C 3.980935 0.000000 18 H 4.550434 1.152992 0.000000 19 H 4.855601 1.109727 1.840098 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 0.491847 -0.527414 -0.131320 2 6 0 0.813748 0.740235 -0.039542 3 1 0 1.295799 -2.512086 -0.057466 4 6 0 1.554219 -1.447267 0.019244 5 6 0 2.155024 1.146699 0.047363 6 6 0 3.205405 0.262725 0.189891 7 6 0 2.880374 -1.112008 0.200984 8 1 0 2.358592 2.218351 0.042589 9 1 0 4.230185 0.607216 0.284216 10 1 0 3.642963 -1.874182 0.309959 11 16 0 -2.420096 -0.112753 0.121964 12 8 0 -1.419686 1.248207 -0.060848 13 8 0 -2.803935 -0.872078 0.375538 14 6 0 -0.529001 -1.097875 -0.566712 15 1 0 -0.504700 -1.198275 -1.412050 16 1 0 -0.712446 -2.092581 -0.628394 17 6 0 -0.210937 1.828040 -0.153991 18 1 0 0.235277 2.334176 -1.088930 19 1 0 -0.199237 2.553584 0.685618 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4769250 0.7030530 0.5626230 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 348.6902298233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 0.002480 0.009852 0.008055 Ang= 1.49 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) = 0.745534032010 A.U. after 20 cycles NFock= 19 Conv=0.28D-08 -V/T= 1.0208 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 0.117925156 0.178931727 -0.010561472 2 6 -0.046579840 0.087948523 -0.050998981 3 1 0.002390002 0.004425738 0.000683373 4 6 0.069574334 0.017724023 0.013258744 5 6 0.000294183 0.027611500 -0.006896570 6 6 0.001281537 0.001276053 -0.000168766 7 6 -0.004010332 -0.002981933 -0.000231721 8 1 0.000993260 0.001303324 -0.001512327 9 1 -0.000031044 -0.002027441 0.000885680 10 1 0.000146261 0.001342264 -0.000620986 11 16 -0.452323157 1.200822755 -1.764432650 12 8 -0.075156924 -0.070809085 0.042046171 13 8 0.494595581 -1.153867067 1.719315915 14 6 -0.139274234 -0.155702862 0.142855719 15 1 -0.014262616 -0.123357699 -0.151124651 16 1 0.035289407 -0.026709233 0.073752993 17 6 0.038525906 0.033143156 -0.021094480 18 1 -0.028930590 -0.021860257 0.016899941 19 1 -0.000446889 0.002786515 -0.002055931 ------------------------------------------------------------------- Cartesian Forces: Max 1.764432650 RMS 0.407891425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 2.128163596 RMS 0.218173117 Search for a local minimum. Step number 8 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 DE= 6.03D-01 DEPred=-1.26D-01 R=-4.77D+00 Trust test=-4.77D+00 RLast= 2.22D+00 DXMaxT set to 7.14D-01 ITU= -1 0 0 1 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.75987. Iteration 1 RMS(Cart)= 0.11249542 RMS(Int)= 0.08449889 Iteration 2 RMS(Cart)= 0.07647912 RMS(Int)= 0.02919234 Iteration 3 RMS(Cart)= 0.02442745 RMS(Int)= 0.00787933 Iteration 4 RMS(Cart)= 0.00387781 RMS(Int)= 0.00665082 Iteration 5 RMS(Cart)= 0.00001677 RMS(Int)= 0.00665080 Iteration 6 RMS(Cart)= 0.00000018 RMS(Int)= 0.00665080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47762 0.10999 0.05253 0.00000 0.05363 2.53124 R2 2.67076 0.06317 -0.00262 0.00000 -0.00196 2.66880 R3 2.35809 0.30920 0.30192 0.00000 0.30633 2.66441 R4 2.65356 0.01787 0.00796 0.00000 0.00813 2.66169 R5 2.83232 0.03174 0.00822 0.00000 0.00394 2.83626 R6 2.07569 -0.00159 0.00057 0.00000 0.00057 2.07627 R7 2.60763 0.00397 0.00369 0.00000 0.00351 2.61113 R8 2.60825 0.00907 -0.00415 0.00000 -0.00482 2.60343 R9 2.06136 0.00113 0.00343 0.00000 0.00343 2.06480 R10 2.66957 0.01639 -0.01005 0.00000 -0.01093 2.65864 R11 2.05081 -0.00196 0.00790 0.00000 0.00790 2.05870 R12 2.04783 0.00016 0.00844 0.00000 0.00844 2.05626 R13 3.21056 -0.03626 -0.10164 0.00000 -0.10250 3.10806 R14 1.67772 2.12816 0.69812 0.00000 0.69812 2.37584 R15 4.23441 -0.01513 -0.39544 0.00000 -0.39232 3.84210 R16 2.53952 0.05267 0.01435 0.00000 0.01066 2.55019 R17 1.60934 0.19002 0.29396 0.00000 0.29396 1.90330 R18 1.91497 0.07376 0.07828 0.00000 0.07828 1.99325 R19 2.17884 -0.01683 -0.02492 0.00000 -0.02492 2.15392 R20 2.09708 0.00196 -0.02289 0.00000 -0.02289 2.07419 A1 2.02336 -0.01239 -0.00147 0.00000 -0.00406 2.01930 A2 2.30136 -0.05545 0.01668 0.00000 0.02949 2.33084 A3 1.93326 0.06829 -0.00056 0.00000 -0.00932 1.92395 A4 2.11615 -0.00251 0.01194 0.00000 0.01295 2.12910 A5 2.12767 -0.02079 -0.02040 0.00000 -0.01921 2.10845 A6 2.03496 0.02363 0.01028 0.00000 0.00836 2.04331 A7 2.03382 0.01227 0.01336 0.00000 0.01254 2.04636 A8 2.18746 -0.01584 -0.02012 0.00000 -0.01848 2.16898 A9 2.06103 0.00350 0.00711 0.00000 0.00629 2.06732 A10 2.15067 -0.00878 -0.02484 0.00000 -0.02434 2.12633 A11 2.05145 0.00629 0.01706 0.00000 0.01685 2.06830 A12 2.08017 0.00241 0.00810 0.00000 0.00780 2.08797 A13 2.03640 0.02032 0.01612 0.00000 0.01559 2.05199 A14 2.12269 -0.00921 -0.00245 0.00000 -0.00219 2.12050 A15 2.12409 -0.01110 -0.01366 0.00000 -0.01339 2.11069 A16 2.04488 0.01881 0.02139 0.00000 0.02142 2.06629 A17 2.11609 -0.00796 -0.00449 0.00000 -0.00450 2.11159 A18 2.12154 -0.01089 -0.01661 0.00000 -0.01661 2.10493 A19 2.89784 0.03612 -0.36415 0.00000 -0.36347 2.53438 A20 1.39200 0.03593 0.29727 0.00000 0.29413 1.68613 A21 1.64752 -0.00950 -0.36480 0.00000 -0.37975 1.26777 A22 2.65243 0.00999 -0.25068 0.00000 -0.24876 2.40367 A23 1.96298 -0.02029 -0.04312 0.00000 -0.04546 1.91753 A24 2.23709 -0.00267 -0.41062 0.00000 -0.42431 1.81278 A25 1.96166 -0.01741 -0.36988 0.00000 -0.38248 1.57918 A26 1.39898 0.01688 0.13243 0.00000 0.12307 1.52205 A27 1.87181 0.03757 0.14941 0.00000 0.14890 2.02071 A28 1.68699 0.01883 -0.14214 0.00000 -0.13844 1.54855 A29 1.99274 -0.01284 0.03460 0.00000 0.03531 2.02805 A30 2.20645 -0.03614 0.10756 0.00000 0.10718 2.31363 A31 1.81228 -0.00855 -0.02845 0.00000 -0.02607 1.78621 A32 1.89908 0.00231 -0.12791 0.00000 -0.12950 1.76958 A33 3.63606 0.01421 -0.27819 0.00000 -0.30124 3.33483 A34 3.36063 -0.00053 -0.23744 0.00000 -0.25941 3.10123 A35 4.35465 -0.03690 -0.40658 0.00000 -0.41213 3.94252 A36 4.45450 -0.02121 -0.52836 0.00000 -0.52964 3.92486 D1 0.12348 0.00342 -0.02800 0.00000 -0.02615 0.09733 D2 -3.12239 0.00871 -0.00200 0.00000 0.00276 -3.11962 D3 -2.75270 -0.00993 -0.13096 0.00000 -0.12983 -2.88253 D4 0.28463 -0.00464 -0.10496 0.00000 -0.10092 0.18371 D5 -3.13996 -0.00024 -0.00289 0.00000 -0.00421 3.13901 D6 -0.04423 -0.00203 0.00819 0.00000 0.00615 -0.03808 D7 -0.20887 -0.00590 0.08009 0.00000 0.08158 -0.12730 D8 2.88686 -0.00769 0.09117 0.00000 0.09193 2.97879 D9 -0.76934 0.00292 0.30746 0.00000 0.30326 -0.46608 D10 3.11783 0.01521 0.06455 0.00000 0.08384 -3.08152 D11 2.62731 -0.00156 0.20865 0.00000 0.20348 2.83079 D12 0.23129 0.01073 -0.03426 0.00000 -0.01594 0.21535 D13 -0.12759 -0.00202 0.03164 0.00000 0.03118 -0.09641 D14 3.05988 -0.00019 0.02178 0.00000 0.02205 3.08192 D15 3.11297 -0.00458 0.00815 0.00000 0.00489 3.11786 D16 0.01726 -0.00275 -0.00171 0.00000 -0.00424 0.01302 D17 0.22747 -0.00306 -0.08571 0.00000 -0.08586 0.14160 D18 -2.06696 0.01196 -0.19365 0.00000 -0.19615 -2.26312 D19 2.22493 0.00329 0.01682 0.00000 0.01359 2.23852 D20 -3.01380 0.00066 -0.06072 0.00000 -0.05796 -3.07177 D21 0.97495 0.01568 -0.16866 0.00000 -0.16825 0.80670 D22 -1.01634 0.00702 0.04181 0.00000 0.04150 -0.97485 D23 -0.03960 0.00009 0.01220 0.00000 0.01310 -0.02649 D24 3.14109 0.00136 0.00255 0.00000 0.00327 -3.13882 D25 3.05549 -0.00154 0.02353 0.00000 0.02371 3.07920 D26 -0.04701 -0.00026 0.01388 0.00000 0.01388 -0.03313 D27 0.03696 0.00017 -0.00978 0.00000 -0.01068 0.02628 D28 -3.10927 0.00140 -0.00693 0.00000 -0.00681 -3.11608 D29 3.13196 -0.00159 0.00038 0.00000 -0.00124 3.13072 D30 -0.01427 -0.00036 0.00323 0.00000 0.00263 -0.01164 D31 0.04080 0.00272 -0.01018 0.00000 -0.00951 0.03129 D32 -3.14002 0.00151 -0.00031 0.00000 0.00056 -3.13945 D33 -3.09615 0.00149 -0.01304 0.00000 -0.01339 -3.10954 D34 0.00622 0.00028 -0.00317 0.00000 -0.00331 0.00291 D35 0.80092 0.02238 0.17729 0.00000 0.18598 0.98690 D36 -0.35400 -0.02355 0.14313 0.00000 0.13810 -0.21590 D37 0.61561 0.01215 -0.22749 0.00000 -0.22116 0.39445 D38 -1.61322 0.01797 -0.41733 0.00000 -0.38605 -1.99927 D39 -2.30271 -0.01639 0.16119 0.00000 0.14730 -2.15541 D40 1.75165 -0.01056 -0.02865 0.00000 -0.01759 1.73405 D41 -0.00270 -0.01133 -0.03349 0.00000 -0.03594 -0.03864 D42 1.95780 0.02664 0.00091 0.00000 -0.00323 1.95457 D43 -2.11812 -0.01007 -0.14354 0.00000 -0.14430 -2.26241 Item Value Threshold Converged? Maximum Force 2.128164 0.000450 NO RMS Force 0.218173 0.000300 NO Maximum Displacement 0.898814 0.001800 NO RMS Displacement 0.185962 0.001200 NO Predicted change in Energy=-3.936965D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.729268 1.412551 0.363031 2 6 0 4.083384 2.380996 -0.299647 3 1 0 6.678298 0.812009 1.043579 4 6 0 6.123402 1.590358 0.501884 5 6 0 4.767433 3.443441 -0.921887 6 6 0 6.128916 3.607469 -0.789789 7 6 0 6.829403 2.651666 -0.031434 8 1 0 4.188658 4.171652 -1.495121 9 1 0 6.649044 4.444523 -1.254163 10 1 0 7.905571 2.734431 0.106535 11 16 0 2.348928 0.096814 1.183261 12 8 0 1.956242 1.344015 0.185579 13 8 0 2.924106 -0.227933 2.253011 14 6 0 4.351126 0.137874 0.832241 15 1 0 4.302835 -0.771297 0.401548 16 1 0 5.206444 -0.207003 1.344161 17 6 0 2.595705 2.322116 -0.489375 18 1 0 2.755528 2.513863 -1.601508 19 1 0 2.033674 3.217336 -0.193648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339476 0.000000 3 H 2.150003 3.316558 0.000000 4 C 1.412269 2.330071 1.098713 0.000000 5 C 2.403536 1.408507 3.799855 2.701794 0.000000 6 C 2.847047 2.434887 3.387869 2.395243 1.377677 7 C 2.470136 2.772331 2.136076 1.381752 2.381498 8 H 3.370108 2.155618 4.891882 3.793988 1.092643 9 H 3.936205 3.428098 4.298329 3.392088 2.157089 10 H 3.449935 3.859924 2.465756 2.154375 3.377611 11 S 2.840768 3.228753 4.390269 4.116017 4.634730 12 O 2.779543 2.415679 4.828769 4.186401 3.679247 13 O 3.085745 3.829687 4.078991 4.075306 5.191995 14 C 1.409948 2.526748 2.432047 2.315125 3.765242 15 H 2.225426 3.236786 2.926071 2.983612 4.441998 16 H 1.952760 3.265136 1.815239 2.186493 4.318964 17 C 2.471032 1.500884 4.614969 3.736671 2.482103 18 H 2.994654 1.864322 5.028014 4.076726 2.318137 19 H 3.291408 2.216306 5.374836 4.456085 2.838114 6 7 8 9 10 6 C 0.000000 7 C 1.406892 0.000000 8 H 2.140187 3.380277 0.000000 9 H 1.089420 2.177598 2.487171 0.000000 10 H 2.173038 1.088128 4.294921 2.520868 0.000000 11 S 5.523218 5.298812 5.211779 6.582903 6.244409 12 O 4.846212 5.050221 3.975419 5.805893 6.110157 13 O 5.851474 5.363033 5.916412 6.928728 6.180449 14 C 4.222513 3.634135 4.659869 5.308553 4.461259 15 H 4.891569 4.276411 5.295577 5.954062 5.035560 16 H 4.467091 3.563460 5.316958 5.519881 4.179598 17 C 3.771732 4.271125 2.640039 4.638865 5.359085 18 H 3.637941 4.368132 2.193956 4.359767 5.430378 19 H 4.156753 4.831698 2.692305 4.892067 5.899363 11 12 13 14 15 11 S 0.000000 12 O 1.644714 0.000000 13 O 1.257241 2.771653 0.000000 14 C 2.033150 2.758337 2.046653 0.000000 15 H 2.276498 3.166652 2.371508 1.007184 0.000000 16 H 2.878123 3.783092 2.456728 1.054785 1.422482 17 C 2.794742 1.349502 3.759159 3.098240 3.643795 18 H 3.709769 2.280588 4.733200 3.756913 4.147128 19 H 3.425335 1.912887 4.318436 3.988248 4.627369 16 17 18 19 16 H 0.000000 17 C 4.071150 0.000000 18 H 4.699689 1.139803 0.000000 19 H 4.915021 1.097612 1.731478 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 0.456388 -0.534962 -0.117518 2 6 0 0.793138 0.757493 -0.015755 3 1 0 1.275853 -2.522612 -0.102092 4 6 0 1.523752 -1.455054 -0.024409 5 6 0 2.136371 1.175131 0.056338 6 6 0 3.174328 0.272998 0.138759 7 6 0 2.850596 -1.095956 0.116204 8 1 0 2.348665 2.246664 0.081152 9 1 0 4.209743 0.602370 0.217914 10 1 0 3.631506 -1.850996 0.180370 11 16 0 -2.337918 -0.030603 -0.031276 12 8 0 -1.534071 1.404101 -0.054524 13 8 0 -2.492224 -1.117858 0.580868 14 6 0 -0.735126 -1.203878 -0.465075 15 1 0 -1.151740 -1.462343 -1.344875 16 1 0 -0.499287 -2.223819 -0.335957 17 6 0 -0.254064 1.831272 -0.070704 18 1 0 0.370721 2.364723 -0.860784 19 1 0 -0.240722 2.563454 0.746905 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2605607 0.7413413 0.5734895 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 345.4432087076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000480 0.002970 0.004257 Ang= 0.60 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.001435 -0.006906 -0.003932 Ang= -0.93 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) = 0.130566231477 A.U. after 20 cycles NFock= 19 Conv=0.38D-08 -V/T= 1.0037 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 0.046404583 -0.013320569 -0.006883685 2 6 -0.029079044 0.035504086 -0.007167373 3 1 0.001851115 0.003137465 0.000565138 4 6 0.041714608 0.006978536 0.005659121 5 6 -0.002961108 0.018594881 -0.000570415 6 6 0.005123514 0.003226772 -0.001057331 7 6 0.001583971 -0.001242376 0.000623218 8 1 0.001002826 0.000099707 -0.000216925 9 1 -0.000669410 -0.002000511 0.000589498 10 1 -0.000783294 0.000402099 0.000052655 11 16 -0.035050573 0.084124243 -0.196515732 12 8 -0.037138821 -0.054969118 0.009003502 13 8 0.023642416 -0.076649228 0.263676974 14 6 -0.021988527 0.016168027 -0.051191244 15 1 0.001840932 -0.036809367 -0.051409107 16 1 0.006242873 -0.017438361 0.055959405 17 6 0.040162540 0.054116108 -0.018897659 18 1 -0.042337368 -0.032494042 -0.008096484 19 1 0.000438766 0.012571648 0.005876442 ------------------------------------------------------------------- Cartesian Forces: Max 0.263676974 RMS 0.051806967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.254969885 RMS 0.034498386 Search for a local minimum. Step number 9 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 ITU= 0 -1 0 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -5.06305 -0.04254 -0.03209 -0.01372 -0.00545 Eigenvalues --- 0.00688 0.00807 0.01181 0.02047 0.02379 Eigenvalues --- 0.02428 0.02519 0.02746 0.03080 0.03312 Eigenvalues --- 0.04817 0.05883 0.09030 0.09680 0.10905 Eigenvalues --- 0.11003 0.11058 0.11229 0.11592 0.15109 Eigenvalues --- 0.15895 0.17652 0.19867 0.21157 0.23541 Eigenvalues --- 0.24774 0.25767 0.25905 0.27106 0.27352 Eigenvalues --- 0.27580 0.29139 0.36086 0.39606 0.41774 Eigenvalues --- 0.44476 0.48639 0.52006 0.55561 0.59369 Eigenvalues --- 0.61907 0.67242 0.70476 0.81701 0.99564 Eigenvalues --- 2.94061 RFO step: Lambda=-5.06710058D+00 EMin=-5.06304813D+00 I= 1 Eig= -5.06D+00 Dot1= -8.59D-02 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -4.25D-02 Dot1= 1.55D-02 I= 2 Stepn= 3.00D-01 RXN= 6.71D-01 EDone=F I= 3 Eig= -3.21D-02 Dot1= -3.70D-03 I= 3 Stepn= -1.50D-01 RXN= 6.87D-01 EDone=F Mixed 3 eigenvectors in step. Raw Step.Grad= 1.05D-01. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.16D-02. Quartic linear search produced a step of -0.28005. Iteration 1 RMS(Cart)= 0.06718965 RMS(Int)= 0.02398562 Iteration 2 RMS(Cart)= 0.02334835 RMS(Int)= 0.00537608 Iteration 3 RMS(Cart)= 0.00205454 RMS(Int)= 0.00496821 Iteration 4 RMS(Cart)= 0.00002753 RMS(Int)= 0.00496816 Iteration 5 RMS(Cart)= 0.00000068 RMS(Int)= 0.00496816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53124 0.05958 0.00434 0.06298 0.06982 2.60106 R2 2.66880 0.04002 -0.00042 0.03339 0.03285 2.70165 R3 2.66441 0.06305 0.02549 0.03196 0.05720 2.72162 R4 2.66169 0.01261 0.00066 0.01706 0.01786 2.67956 R5 2.83626 0.02029 0.00193 0.02675 0.03159 2.86785 R6 2.07627 -0.00101 0.00005 -0.00022 -0.00017 2.07609 R7 2.61113 0.00331 0.00038 0.00185 0.00209 2.61323 R8 2.60343 0.01016 -0.00018 0.01053 0.01048 2.61392 R9 2.06480 -0.00035 0.00030 -0.00115 -0.00085 2.06395 R10 2.65864 0.01009 -0.00064 0.00915 0.00849 2.66713 R11 2.05870 -0.00211 0.00070 -0.00177 -0.00107 2.05763 R12 2.05626 -0.00074 0.00075 -0.00118 -0.00043 2.05583 R13 3.10806 -0.00772 -0.00875 0.01799 0.00690 3.11496 R14 2.37584 0.25497 0.06179 0.03290 0.09468 2.47053 R15 3.84210 0.04134 -0.03587 0.20330 0.16567 4.00777 R16 2.55019 0.04059 0.00230 0.03148 0.03382 2.58401 R17 1.90330 0.05512 0.02602 -0.08333 -0.05732 1.84598 R18 1.99325 0.03792 0.00693 0.07618 0.08310 2.07636 R19 2.15392 -0.00350 -0.00221 0.00624 0.00403 2.15795 R20 2.07419 0.01161 -0.00203 0.01596 0.01393 2.08812 A1 2.01930 -0.00523 0.00060 0.00167 0.00270 2.02200 A2 2.33084 -0.03108 -0.00211 -0.03454 -0.03803 2.29281 A3 1.92395 0.03652 0.00240 0.03437 0.03757 1.96152 A4 2.12910 -0.00443 0.00078 -0.01656 -0.01684 2.11226 A5 2.10845 -0.00726 -0.00214 0.02472 0.02524 2.13369 A6 2.04331 0.01164 0.00145 -0.00862 -0.00878 2.03453 A7 2.04636 0.00698 0.00141 0.00554 0.00700 2.05336 A8 2.16898 -0.00757 -0.00224 -0.00548 -0.00782 2.16116 A9 2.06732 0.00058 0.00086 -0.00012 0.00080 2.06812 A10 2.12633 -0.00276 -0.00234 0.00264 0.00076 2.12709 A11 2.06830 0.00235 0.00157 -0.00152 -0.00019 2.06812 A12 2.08797 0.00040 0.00080 -0.00124 -0.00066 2.08731 A13 2.05199 0.01090 0.00158 0.01080 0.01267 2.06467 A14 2.12050 -0.00514 -0.00029 -0.00470 -0.00514 2.11536 A15 2.11069 -0.00576 -0.00128 -0.00610 -0.00753 2.10316 A16 2.06629 0.00890 0.00188 0.00607 0.00797 2.07427 A17 2.11159 -0.00416 -0.00039 -0.00287 -0.00327 2.10831 A18 2.10493 -0.00475 -0.00147 -0.00326 -0.00474 2.10019 A19 2.53438 0.03586 -0.03242 -0.07195 -0.12999 2.40438 A20 1.68613 -0.02658 0.02719 0.03536 0.07077 1.75690 A21 1.26777 0.09239 -0.02810 0.16350 0.16009 1.42786 A22 2.40367 0.03684 -0.02272 -0.07131 -0.10275 2.30092 A23 1.91753 0.02317 -0.00316 -0.00698 -0.01424 1.90329 A24 1.81278 0.01387 -0.03251 -0.00153 -0.03322 1.77956 A25 1.57918 0.00878 -0.02921 0.08497 0.05615 1.63533 A26 1.52205 -0.00207 0.01434 -0.03435 -0.01924 1.50281 A27 2.02071 -0.00260 0.01336 0.06976 0.08468 2.10539 A28 1.54855 0.03614 -0.01362 0.04406 0.03466 1.58321 A29 2.02805 -0.00027 0.00286 -0.04915 -0.04948 1.97857 A30 2.31363 -0.04297 0.00962 -0.11143 -0.10322 2.21041 A31 1.78621 0.00571 -0.00319 0.02564 0.02172 1.80793 A32 1.76958 0.00445 -0.01088 -0.00112 -0.01335 1.75624 A33 3.33483 0.01179 -0.01817 -0.03588 -0.05246 3.28237 A34 3.10123 0.00671 -0.01486 0.05063 0.03691 3.13814 A35 3.94252 0.01782 -0.03443 0.04240 0.00943 3.95195 A36 3.92486 0.04682 -0.04640 0.02296 -0.02354 3.90132 D1 0.09733 0.00210 -0.00300 0.00945 0.00571 0.10304 D2 -3.11962 0.00178 -0.00151 0.00161 -0.00055 -3.12017 D3 -2.88253 -0.00352 -0.01190 -0.00745 -0.01893 -2.90145 D4 0.18371 -0.00383 -0.01042 -0.01529 -0.02518 0.15853 D5 3.13901 -0.00105 0.00011 -0.00317 -0.00279 3.13623 D6 -0.03808 -0.00128 0.00130 -0.00517 -0.00341 -0.04149 D7 -0.12730 -0.00213 0.00667 0.00411 0.01077 -0.11652 D8 2.97879 -0.00236 0.00786 0.00211 0.01015 2.98895 D9 -0.46608 -0.01109 0.02839 0.05290 0.07818 -0.38790 D10 -3.08152 0.01849 0.00031 0.09173 0.09046 -2.99106 D11 2.83079 -0.01398 0.01992 0.03854 0.05632 2.88711 D12 0.21535 0.01561 -0.00816 0.07737 0.06860 0.28395 D13 -0.09641 -0.00147 0.00293 -0.00830 -0.00479 -0.10121 D14 3.08192 -0.00088 0.00185 -0.00444 -0.00221 3.07972 D15 3.11786 -0.00042 0.00163 -0.00213 -0.00032 3.11755 D16 0.01302 0.00018 0.00056 0.00173 0.00227 0.01529 D17 0.14160 -0.00186 -0.00754 -0.00718 -0.01273 0.12887 D18 -2.26312 0.02666 -0.01644 0.06308 0.04429 -2.21883 D19 2.23852 0.00369 0.00239 0.04643 0.04733 2.28585 D20 -3.07177 -0.00279 -0.00615 -0.01507 -0.01914 -3.09091 D21 0.80670 0.02573 -0.01504 0.05519 0.03787 0.84458 D22 -0.97485 0.00277 0.00379 0.03854 0.04091 -0.93393 D23 -0.02649 -0.00012 0.00083 -0.00153 -0.00073 -0.02722 D24 -3.13882 0.00038 0.00002 0.00106 0.00098 -3.13785 D25 3.07920 -0.00023 0.00203 -0.00344 -0.00124 3.07796 D26 -0.03313 0.00027 0.00123 -0.00085 0.00047 -0.03266 D27 0.02628 0.00024 -0.00061 0.00234 0.00178 0.02806 D28 -3.11608 0.00060 -0.00065 0.00294 0.00221 -3.11387 D29 3.13072 -0.00032 0.00049 -0.00156 -0.00082 3.12990 D30 -0.01164 0.00004 0.00046 -0.00097 -0.00039 -0.01203 D31 0.03129 0.00138 -0.00109 0.00356 0.00232 0.03360 D32 -3.13945 0.00089 -0.00027 0.00099 0.00064 -3.13881 D33 -3.10954 0.00102 -0.00106 0.00297 0.00189 -3.10765 D34 0.00291 0.00053 -0.00024 0.00040 0.00022 0.00312 D35 0.98690 0.08676 0.01326 0.39991 0.39437 1.38127 D36 -0.21590 -0.02471 0.01408 0.02087 0.03464 -0.18126 D37 0.39445 0.02073 -0.02191 -0.02534 -0.04598 0.34847 D38 -1.99927 0.02799 -0.04569 -0.03366 -0.07175 -2.07102 D39 -2.15541 -0.00448 0.01816 0.10812 0.10887 -2.04654 D40 1.73405 0.00278 -0.00563 0.09980 0.08309 1.81715 D41 -0.03864 0.01670 -0.00228 0.00243 -0.00295 -0.04159 D42 1.95457 0.03277 0.00124 0.05562 0.05092 2.00548 D43 -2.26241 0.01430 -0.01249 0.00068 -0.01521 -2.27762 Item Value Threshold Converged? Maximum Force 0.254970 0.000450 NO RMS Force 0.034498 0.000300 NO Maximum Displacement 0.565443 0.001800 NO RMS Displacement 0.085861 0.001200 NO Predicted change in Energy=-7.951050D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.791238 1.379384 0.361037 2 6 0 4.091584 2.372315 -0.286347 3 1 0 6.788345 0.811369 0.991531 4 6 0 6.201616 1.583531 0.475309 5 6 0 4.764740 3.454974 -0.907091 6 6 0 6.132351 3.627280 -0.791939 7 6 0 6.867959 2.670544 -0.060128 8 1 0 4.173284 4.188489 -1.459382 9 1 0 6.634561 4.476854 -1.251951 10 1 0 7.944841 2.775031 0.053584 11 16 0 2.280988 0.063184 1.090648 12 8 0 1.846568 1.342902 0.146877 13 8 0 2.624886 -0.149969 2.333811 14 6 0 4.385534 0.079101 0.828901 15 1 0 4.406417 -0.813286 0.432102 16 1 0 5.263972 -0.239157 1.407119 17 6 0 2.585518 2.317351 -0.464832 18 1 0 2.698454 2.482409 -1.589119 19 1 0 2.075109 3.252576 -0.171869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376421 0.000000 3 H 2.169931 3.367795 0.000000 4 C 1.429650 2.377927 1.098622 0.000000 5 C 2.432473 1.417961 3.832543 2.734583 0.000000 6 C 2.860241 2.448528 3.397123 2.405748 1.383225 7 C 2.481379 2.801495 2.137488 1.382861 2.399210 8 H 3.403948 2.163602 4.924475 3.826613 1.092195 9 H 3.948910 3.439215 4.300306 3.397379 2.158564 10 H 3.462307 3.889129 2.464386 2.153221 3.390909 11 S 2.926785 3.241367 4.570106 4.249873 4.654485 12 O 2.952672 2.507483 5.041540 4.374038 3.753321 13 O 3.305122 3.921524 4.478870 4.387715 5.298871 14 C 1.440219 2.566908 2.517174 2.384636 3.814969 15 H 2.227317 3.280754 2.937013 2.994885 4.487748 16 H 1.984299 3.325975 1.897375 2.251586 4.387643 17 C 2.535161 1.517601 4.696033 3.807693 2.497757 18 H 3.065863 1.910535 5.116574 4.164371 2.383397 19 H 3.342183 2.203210 5.433928 4.498067 2.795645 6 7 8 9 10 6 C 0.000000 7 C 1.411386 0.000000 8 H 2.144383 3.394604 0.000000 9 H 1.088853 2.176619 2.486778 0.000000 10 H 2.174018 1.087899 4.302508 2.513455 0.000000 11 S 5.574936 5.400270 5.205918 6.627356 6.364656 12 O 4.946483 5.198062 4.011363 5.890946 6.264873 13 O 6.028286 5.629378 5.967249 7.095256 6.485135 14 C 4.274116 3.697078 4.708329 5.359879 4.531868 15 H 4.918918 4.294013 5.352552 5.982160 5.053686 16 H 4.532028 3.632072 5.386138 5.584794 4.254932 17 C 3.795121 4.315997 2.647884 4.655938 5.403756 18 H 3.706464 4.444994 2.258907 4.425429 5.505332 19 H 4.121420 4.829353 2.633621 4.842936 5.893439 11 12 13 14 15 11 S 0.000000 12 O 1.648364 0.000000 13 O 1.307346 2.759914 0.000000 14 C 2.120820 2.916967 2.327468 0.000000 15 H 2.391512 3.359066 2.688929 0.976852 0.000000 16 H 3.014922 3.971117 2.798479 1.098762 1.419748 17 C 2.755636 1.367401 3.731169 3.150170 3.731093 18 H 3.634292 2.244519 4.724850 3.803808 4.226592 19 H 3.436358 1.949534 4.261220 4.050993 4.725570 16 17 18 19 16 H 0.000000 17 C 4.148982 0.000000 18 H 4.792312 1.141936 0.000000 19 H 4.985403 1.104984 1.729252 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 0.525043 -0.604138 -0.127018 2 6 0 0.783678 0.742721 -0.010342 3 1 0 1.486574 -2.549344 -0.111780 4 6 0 1.660057 -1.467751 -0.027935 5 6 0 2.113872 1.227109 0.070679 6 6 0 3.198427 0.372764 0.155214 7 6 0 2.958695 -1.017783 0.124935 8 1 0 2.274087 2.307000 0.103163 9 1 0 4.213542 0.756804 0.242706 10 1 0 3.787170 -1.719699 0.191771 11 16 0 -2.352545 -0.070023 -0.110420 12 8 0 -1.631629 1.412126 -0.085578 13 8 0 -2.637098 -1.022285 0.738920 14 6 0 -0.676330 -1.315566 -0.480293 15 1 0 -1.032979 -1.651890 -1.325235 16 1 0 -0.394251 -2.356720 -0.271231 17 6 0 -0.316608 1.786456 -0.066013 18 1 0 0.242965 2.353308 -0.884289 19 1 0 -0.267582 2.519320 0.759516 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2091946 0.7026493 0.5517993 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7616410031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 0.010895 0.002461 -0.010311 Ang= 1.74 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) = 0.625530718324E-01 A.U. after 19 cycles NFock= 18 Conv=0.50D-08 -V/T= 1.0018 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 0.026742634 -0.001978434 -0.017262795 2 6 -0.013877321 0.004351808 0.007552846 3 1 -0.000871983 0.003204040 -0.000040547 4 6 0.015274280 0.001499427 0.002443927 5 6 -0.004076619 0.007256272 0.006496832 6 6 0.001610862 -0.001803087 0.001618496 7 6 -0.003929786 0.000620707 -0.001987178 8 1 0.001118850 -0.000301016 0.000015930 9 1 -0.000679693 -0.001670679 0.000397848 10 1 -0.000604250 0.000486698 0.000142016 11 16 0.035705401 0.039102290 -0.138362472 12 8 -0.014011206 -0.037698557 0.002355380 13 8 -0.005553506 -0.026658949 0.169986071 14 6 -0.029771288 0.041594078 -0.009414847 15 1 -0.002172306 -0.048533207 -0.054149821 16 1 -0.011886072 -0.006431276 0.043834055 17 6 0.042149438 0.048682546 -0.019019429 18 1 -0.036002811 -0.028161490 -0.001632072 19 1 0.000835377 0.006438831 0.007025761 ------------------------------------------------------------------- Cartesian Forces: Max 0.169986071 RMS 0.035462964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.164526390 RMS 0.022159693 Search for a local minimum. Step number 10 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 ITU= 0 0 -1 0 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.05142 -0.03186 -0.01355 -0.00538 0.00628 Eigenvalues --- 0.00794 0.01179 0.02016 0.02379 0.02426 Eigenvalues --- 0.02468 0.02741 0.03077 0.03233 0.04184 Eigenvalues --- 0.04944 0.08434 0.09261 0.09700 0.11002 Eigenvalues --- 0.11059 0.11227 0.11511 0.15109 0.15265 Eigenvalues --- 0.16188 0.17679 0.19932 0.21202 0.23468 Eigenvalues --- 0.24771 0.25785 0.25913 0.27142 0.27581 Eigenvalues --- 0.27587 0.30995 0.36148 0.39775 0.42321 Eigenvalues --- 0.44939 0.49903 0.51895 0.55559 0.59393 Eigenvalues --- 0.61795 0.67351 0.70601 0.81670 1.35762 Eigenvalues --- 3.08158 RFO step: Lambda=-9.85338581D-02 EMin=-5.14209797D-02 Quartic linear search produced a step of 0.92860. Maximum step size ( 0.714) exceeded in Quadratic search. -- Step size scaled by 0.713 Iteration 1 RMS(Cart)= 0.10300181 RMS(Int)= 0.03889296 Iteration 2 RMS(Cart)= 0.04717037 RMS(Int)= 0.01554601 Iteration 3 RMS(Cart)= 0.00568774 RMS(Int)= 0.01476702 Iteration 4 RMS(Cart)= 0.00020189 RMS(Int)= 0.01476635 Iteration 5 RMS(Cart)= 0.00000977 RMS(Int)= 0.01476635 Iteration 6 RMS(Cart)= 0.00000047 RMS(Int)= 0.01476635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60106 0.01752 0.06483 -0.08061 -0.01033 2.59072 R2 2.70165 0.01042 0.03050 -0.02964 0.00004 2.70169 R3 2.72162 0.02610 0.05312 -0.04236 0.00630 2.72791 R4 2.67956 -0.00152 0.01659 -0.02480 -0.00818 2.67138 R5 2.86785 0.00263 0.02933 -0.09364 -0.05527 2.81258 R6 2.07609 -0.00274 -0.00016 -0.00512 -0.00528 2.07082 R7 2.61323 -0.00112 0.00194 -0.00070 0.00130 2.61453 R8 2.61392 0.00084 0.00974 -0.00239 0.00820 2.62211 R9 2.06395 -0.00082 -0.00079 -0.00164 -0.00242 2.06152 R10 2.66713 -0.00035 0.00789 -0.00163 0.00712 2.67426 R11 2.05763 -0.00179 -0.00099 -0.00054 -0.00153 2.05610 R12 2.05583 -0.00054 -0.00040 0.00053 0.00012 2.05595 R13 3.11496 -0.01199 0.00641 0.05061 0.05391 3.16887 R14 2.47053 0.16453 0.08792 0.11526 0.20318 2.67371 R15 4.00777 -0.02094 0.15384 -0.19608 -0.04892 3.95885 R16 2.58401 0.02026 0.03141 0.05428 0.08805 2.67206 R17 1.84598 0.06629 -0.05323 -0.03635 -0.08957 1.75641 R18 2.07636 0.01543 0.07717 0.12729 0.20446 2.28082 R19 2.15795 -0.00602 0.00374 -0.00534 -0.00160 2.15635 R20 2.08812 0.00693 0.01294 0.02434 0.03728 2.12540 A1 2.02200 0.00004 0.00251 0.03072 0.03627 2.05826 A2 2.29281 -0.01754 -0.03532 -0.08718 -0.13598 2.15683 A3 1.96152 0.01784 0.03489 0.05845 0.10274 2.06426 A4 2.11226 -0.00110 -0.01564 0.00665 -0.01200 2.10026 A5 2.13369 -0.00133 0.02344 -0.01762 0.00917 2.14287 A6 2.03453 0.00255 -0.00815 0.01276 0.00400 2.03853 A7 2.05336 0.00373 0.00650 0.00878 0.01606 2.06942 A8 2.16116 -0.00549 -0.00726 -0.02195 -0.03077 2.13038 A9 2.06812 0.00175 0.00074 0.01308 0.01465 2.08277 A10 2.12709 -0.00214 0.00071 -0.01146 -0.01043 2.11667 A11 2.06812 0.00189 -0.00017 0.00628 0.00588 2.07400 A12 2.08731 0.00024 -0.00061 0.00504 0.00436 2.09167 A13 2.06467 0.00472 0.01177 -0.00095 0.01189 2.07656 A14 2.11536 -0.00227 -0.00477 0.00018 -0.00514 2.11022 A15 2.10316 -0.00245 -0.00700 0.00078 -0.00676 2.09640 A16 2.07427 0.00387 0.00740 -0.00444 0.00318 2.07745 A17 2.10831 -0.00159 -0.00304 0.00248 -0.00065 2.10766 A18 2.10019 -0.00227 -0.00440 0.00197 -0.00255 2.09764 A19 2.40438 0.00078 -0.12071 -0.03814 -0.20003 2.20435 A20 1.75690 -0.01158 0.06572 -0.02171 0.04378 1.80068 A21 1.42786 0.04964 0.14866 -0.12383 0.07933 1.50719 A22 2.30092 0.01932 -0.09541 -0.09263 -0.20340 2.09753 A23 1.90329 0.01750 -0.01322 0.15707 0.13883 2.04212 A24 1.77956 0.01399 -0.03085 0.00161 -0.01041 1.76915 A25 1.63533 0.00203 0.05214 0.13123 0.19217 1.82750 A26 1.50281 0.00311 -0.01787 0.03327 0.02672 1.52953 A27 2.10539 -0.00920 0.07863 0.10448 0.17753 2.28292 A28 1.58321 0.03817 0.03218 0.26391 0.31711 1.90032 A29 1.97857 0.00047 -0.04595 -0.05267 -0.09561 1.88296 A30 2.21041 -0.03747 -0.09585 -0.30886 -0.41913 1.79128 A31 1.80793 0.00591 0.02017 -0.07443 -0.05598 1.75196 A32 1.75624 0.00414 -0.01239 0.06798 0.04240 1.79864 A33 3.28237 0.01710 -0.04871 0.03488 0.01630 3.29867 A34 3.13814 0.00515 0.03428 0.16451 0.21889 3.35703 A35 3.95195 0.01326 0.00876 0.24620 0.26484 4.21679 A36 3.90132 0.03939 -0.02186 0.22824 0.18361 4.08493 D1 0.10304 0.00155 0.00530 0.02031 0.02203 0.12507 D2 -3.12017 0.00342 -0.00051 0.04795 0.04237 -3.07780 D3 -2.90145 -0.00338 -0.01758 -0.00550 -0.01927 -2.92072 D4 0.15853 -0.00151 -0.02338 0.02214 0.00107 0.15960 D5 3.13623 -0.00163 -0.00259 -0.01398 -0.01510 3.12112 D6 -0.04149 -0.00162 -0.00316 -0.01643 -0.01666 -0.05815 D7 -0.11652 -0.00019 0.01000 -0.00436 0.00544 -0.11109 D8 2.98895 -0.00018 0.00943 -0.00681 0.00388 2.99283 D9 -0.38790 -0.00603 0.07260 0.04304 0.10825 -0.27966 D10 -2.99106 0.01922 0.08400 0.21096 0.27117 -2.71988 D11 2.88711 -0.00984 0.05230 0.01917 0.07094 2.95805 D12 0.28395 0.01541 0.06370 0.18709 0.23387 0.51782 D13 -0.10121 -0.00024 -0.00445 -0.00806 -0.01001 -0.11121 D14 3.07972 0.00001 -0.00205 -0.00401 -0.00504 3.07468 D15 3.11755 -0.00184 -0.00029 -0.03283 -0.02946 3.08809 D16 0.01529 -0.00160 0.00211 -0.02878 -0.02449 -0.00920 D17 0.12887 -0.00303 -0.01182 0.01006 0.01692 0.14579 D18 -2.21883 0.01932 0.04113 0.12895 0.14963 -2.06920 D19 2.28585 -0.00222 0.04395 -0.05717 -0.01222 2.27363 D20 -3.09091 -0.00139 -0.01778 0.03635 0.03586 -3.05504 D21 0.84458 0.02096 0.03517 0.15524 0.16857 1.01315 D22 -0.93393 -0.00058 0.03799 -0.03088 0.00672 -0.92721 D23 -0.02722 0.00063 -0.00068 0.00167 0.00027 -0.02695 D24 -3.13785 0.00034 0.00091 0.00103 0.00091 -3.13693 D25 3.07796 0.00068 -0.00115 -0.00089 -0.00128 3.07668 D26 -0.03266 0.00039 0.00043 -0.00153 -0.00063 -0.03330 D27 0.02806 -0.00069 0.00165 -0.00714 -0.00475 0.02331 D28 -3.11387 0.00000 0.00205 -0.00221 -0.00071 -3.11458 D29 3.12990 -0.00090 -0.00076 -0.01121 -0.00975 3.12015 D30 -0.01203 -0.00021 -0.00037 -0.00628 -0.00570 -0.01773 D31 0.03360 0.00085 0.00215 0.00926 0.01018 0.04379 D32 -3.13881 0.00114 0.00060 0.00990 0.00958 -3.12923 D33 -3.10765 0.00016 0.00175 0.00436 0.00617 -3.10148 D34 0.00312 0.00046 0.00020 0.00501 0.00556 0.00868 D35 1.38127 0.05116 0.36621 0.04455 0.35748 1.73875 D36 -0.18126 -0.01062 0.03217 0.26080 0.25818 0.07692 D37 0.34847 0.01009 -0.04269 -0.13796 -0.19213 0.15635 D38 -2.07102 0.01785 -0.06663 -0.00504 -0.09635 -2.16736 D39 -2.04654 0.00316 0.10109 -0.08426 -0.00434 -2.05088 D40 1.81715 0.01092 0.07716 0.04865 0.09144 1.90859 D41 -0.04159 0.00786 -0.00274 -0.20910 -0.20336 -0.24495 D42 2.00548 0.02021 0.04728 0.01606 0.00393 2.00941 D43 -2.27762 0.00873 -0.01412 -0.14612 -0.14533 -2.42295 Item Value Threshold Converged? Maximum Force 0.164526 0.000450 NO RMS Force 0.022160 0.000300 NO Maximum Displacement 0.606557 0.001800 NO RMS Displacement 0.138732 0.001200 NO Predicted change in Energy=-9.676779D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.876987 1.383866 0.342563 2 6 0 4.141741 2.357282 -0.283043 3 1 0 6.882048 0.822836 0.981484 4 6 0 6.287030 1.585129 0.466018 5 6 0 4.787606 3.443229 -0.917026 6 6 0 6.159302 3.625323 -0.813965 7 6 0 6.922571 2.685427 -0.081380 8 1 0 4.182878 4.169911 -1.461384 9 1 0 6.646838 4.477133 -1.283606 10 1 0 7.997822 2.815324 0.021716 11 16 0 2.238394 -0.011065 0.900136 12 8 0 1.721466 1.413429 0.182099 13 8 0 2.423587 -0.231640 2.285376 14 6 0 4.325487 0.123046 0.778474 15 1 0 4.585994 -0.649553 0.332257 16 1 0 5.096336 -0.183315 1.655222 17 6 0 2.659272 2.296789 -0.400631 18 1 0 2.377478 2.266262 -1.505957 19 1 0 2.245128 3.285470 -0.060091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370952 0.000000 3 H 2.177898 3.385681 0.000000 4 C 1.429674 2.399912 1.095830 0.000000 5 C 2.415684 1.413632 3.854541 2.759278 0.000000 6 C 2.829491 2.441384 3.405867 2.411859 1.387562 7 C 2.461341 2.807376 2.144893 1.383551 2.414672 8 H 3.390879 2.162360 4.945304 3.850121 1.090912 9 H 3.917283 3.430803 4.305792 3.399167 2.158723 10 H 3.448423 3.895130 2.477118 2.153507 3.403084 11 S 3.036263 3.260631 4.718636 4.373528 4.661835 12 O 3.159736 2.639118 5.255418 4.577604 3.837887 13 O 3.521868 4.031296 4.763394 4.640787 5.417437 14 C 1.443550 2.480401 2.658367 2.466366 3.756579 15 H 2.054160 3.101130 2.803798 2.811621 4.283949 16 H 2.056026 3.335080 2.157552 2.441178 4.456859 17 C 2.510782 1.488355 4.681305 3.797126 2.472003 18 H 3.231593 2.148587 5.344342 4.431390 2.746053 19 H 3.271837 2.123295 5.352614 4.416438 2.687642 6 7 8 9 10 6 C 0.000000 7 C 1.415156 0.000000 8 H 2.149879 3.407935 0.000000 9 H 1.088042 2.175222 2.489396 0.000000 10 H 2.175917 1.087964 4.311414 2.508113 0.000000 11 S 5.615602 5.493265 5.180575 6.659357 6.475423 12 O 5.057569 5.360866 4.044475 5.982798 6.433014 13 O 6.199810 5.861029 6.042099 7.262646 6.743903 14 C 4.262004 3.748331 4.627571 5.347796 4.615959 15 H 4.697200 4.093015 5.158186 5.756822 4.872614 16 H 4.661813 3.818455 5.431226 5.723683 4.480937 17 C 3.766439 4.292864 2.637264 4.629713 5.380276 18 H 4.077756 4.781526 2.623992 4.812986 5.850087 19 H 4.000573 4.715822 2.549653 4.721452 5.772453 11 12 13 14 15 11 S 0.000000 12 O 1.676894 0.000000 13 O 1.414864 2.760978 0.000000 14 C 2.094934 2.966762 2.452301 0.000000 15 H 2.498276 3.533265 2.943693 0.929453 0.000000 16 H 2.961023 4.013655 2.746455 1.206959 1.492670 17 C 2.682410 1.413993 3.696367 2.981898 3.595874 18 H 3.315848 2.001802 4.540467 3.688731 4.093721 19 H 3.433545 1.958933 4.231209 3.877114 4.595433 16 17 18 19 16 H 0.000000 17 C 4.039396 0.000000 18 H 4.835873 1.141090 0.000000 19 H 4.806678 1.124711 1.773930 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 0.625041 -0.648659 -0.108372 2 6 0 0.792066 0.708305 -0.007077 3 1 0 1.662864 -2.562931 -0.066773 4 6 0 1.786732 -1.475777 -0.006801 5 6 0 2.090029 1.266386 0.039753 6 6 0 3.217801 0.461701 0.116826 7 6 0 3.057868 -0.944385 0.119889 8 1 0 2.195580 2.352049 0.056604 9 1 0 4.212626 0.898107 0.177731 10 1 0 3.927865 -1.593752 0.191253 11 16 0 -2.358692 -0.100175 -0.232463 12 8 0 -1.744039 1.437398 0.032192 13 8 0 -2.767517 -1.021208 0.760714 14 6 0 -0.635834 -1.276466 -0.424423 15 1 0 -0.725578 -1.693427 -1.250240 16 1 0 -0.482762 -2.372853 0.056467 17 6 0 -0.349163 1.663649 -0.017898 18 1 0 -0.241073 2.357844 -0.917061 19 1 0 -0.225239 2.359727 0.856798 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2484901 0.6711808 0.5353655 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 338.1886509021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.001230 0.001944 -0.010420 Ang= 1.22 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) = 0.769045115277E-02 A.U. after 18 cycles NFock= 17 Conv=0.78D-08 -V/T= 1.0002 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 0.020960150 0.005519122 -0.004532275 2 6 -0.013592611 0.000410456 -0.006809459 3 1 -0.001762669 0.002809066 -0.000276782 4 6 0.003255664 -0.004704778 0.001753501 5 6 0.000150745 0.009313637 0.003412560 6 6 0.000125299 -0.004091579 0.003039926 7 6 -0.005823731 0.002142938 -0.004177170 8 1 0.001018731 -0.000033390 -0.000647806 9 1 -0.000426495 -0.001017931 0.000166531 10 1 -0.000506204 0.000584398 0.000184862 11 16 0.069044563 0.013531058 -0.020792325 12 8 0.019964454 -0.024478551 0.013786061 13 8 -0.024051381 -0.004529504 0.042292054 14 6 -0.019301281 0.040618084 0.051446875 15 1 0.014560686 -0.077593114 -0.061354100 16 1 -0.046213046 0.007893317 0.000738678 17 6 -0.022215728 0.036897661 -0.028500390 18 1 0.003502065 -0.004409151 0.008051563 19 1 0.001310789 0.001138260 0.002217696 ------------------------------------------------------------------- Cartesian Forces: Max 0.077593114 RMS 0.022767552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098034849 RMS 0.015191120 Search for a local minimum. Step number 11 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -5.49D-02 DEPred=-9.68D-02 R= 5.67D-01 TightC=F SS= 1.41D+00 RLast= 1.13D+00 DXNew= 1.2000D+00 3.3890D+00 Trust test= 5.67D-01 RLast= 1.13D+00 DXMaxT set to 1.20D+00 ITU= 1 0 0 -1 0 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -1.55018 -0.03192 -0.01317 -0.00504 0.00623 Eigenvalues --- 0.00791 0.01180 0.02022 0.02373 0.02404 Eigenvalues --- 0.02439 0.02753 0.02792 0.03104 0.03759 Eigenvalues --- 0.04470 0.08862 0.09540 0.09677 0.10661 Eigenvalues --- 0.11004 0.11124 0.11229 0.11418 0.15119 Eigenvalues --- 0.15889 0.17828 0.19834 0.21295 0.22555 Eigenvalues --- 0.24546 0.25772 0.25920 0.27153 0.27581 Eigenvalues --- 0.27653 0.30266 0.35340 0.36200 0.42036 Eigenvalues --- 0.42582 0.46516 0.52485 0.55509 0.58895 Eigenvalues --- 0.60120 0.66637 0.70444 0.75321 0.87140 Eigenvalues --- 2.19142 RFO step: Lambda=-1.55527819D+00 EMin=-1.55017883D+00 I= 1 Eig= -1.55D+00 Dot1= 5.33D-02 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -3.19D-02 Dot1= -1.66D-03 I= 2 Stepn= -3.00D-01 RXN= 6.71D-01 EDone=F I= 3 Eig= -1.32D-02 Dot1= 7.75D-04 I= 3 Stepn= 1.50D-01 RXN= 6.87D-01 EDone=F Mixed 3 eigenvectors in step. Raw Step.Grad= 5.57D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -9.18D-03. Quartic linear search produced a step of 0.03063. Iteration 1 RMS(Cart)= 0.08574237 RMS(Int)= 0.01124660 Iteration 2 RMS(Cart)= 0.01151320 RMS(Int)= 0.00185762 Iteration 3 RMS(Cart)= 0.00021076 RMS(Int)= 0.00185293 Iteration 4 RMS(Cart)= 0.00000103 RMS(Int)= 0.00185293 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00185293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59072 0.02636 -0.00032 0.08449 0.08411 2.67483 R2 2.70169 -0.00259 0.00000 0.03490 0.03479 2.73649 R3 2.72791 0.02776 0.00019 0.08494 0.08468 2.81259 R4 2.67138 0.00154 -0.00025 0.00662 0.00628 2.67766 R5 2.81258 0.00042 -0.00169 0.00303 0.00175 2.81433 R6 2.07082 -0.00304 -0.00016 -0.00561 -0.00577 2.06505 R7 2.61453 0.00036 0.00004 -0.00452 -0.00440 2.61014 R8 2.62211 -0.00299 0.00025 0.00213 0.00249 2.62461 R9 2.06152 -0.00026 -0.00007 -0.00409 -0.00417 2.05736 R10 2.67426 -0.00289 0.00022 -0.00047 -0.00005 2.67421 R11 2.05610 -0.00106 -0.00005 -0.00596 -0.00601 2.05009 R12 2.05595 -0.00041 0.00000 -0.00314 -0.00314 2.05282 R13 3.16887 -0.00622 0.00165 -0.03415 -0.03247 3.13640 R14 2.67371 0.03896 0.00622 0.31885 0.32508 2.99878 R15 3.95885 -0.04719 -0.00150 0.07810 0.07645 4.03530 R16 2.67206 0.00632 0.00270 0.05276 0.05556 2.72762 R17 1.75641 0.09803 -0.00274 0.18604 0.18329 1.93971 R18 2.28082 -0.03098 0.00626 0.00154 0.00780 2.28863 R19 2.15635 -0.00855 -0.00005 -0.00561 -0.00566 2.15069 R20 2.12540 0.00119 0.00114 0.03798 0.03912 2.16452 A1 2.05826 -0.00233 0.00111 -0.02329 -0.02166 2.03661 A2 2.15683 -0.00087 -0.00417 0.02750 0.02114 2.17797 A3 2.06426 0.00351 0.00315 -0.00492 -0.00023 2.06403 A4 2.10026 -0.00085 -0.00037 -0.00217 -0.00267 2.09759 A5 2.14287 0.00050 0.00028 0.00547 0.00503 2.14790 A6 2.03853 0.00043 0.00012 -0.00377 -0.00283 2.03570 A7 2.06942 0.00162 0.00049 0.00031 0.00096 2.07038 A8 2.13038 -0.00313 -0.00094 0.00275 0.00148 2.13186 A9 2.08277 0.00154 0.00045 -0.00312 -0.00252 2.08026 A10 2.11667 -0.00340 -0.00032 -0.00058 -0.00117 2.11549 A11 2.07400 0.00271 0.00018 -0.00001 0.00030 2.07430 A12 2.09167 0.00073 0.00013 0.00037 0.00064 2.09231 A13 2.07656 0.00409 0.00036 0.00996 0.01036 2.08692 A14 2.11022 -0.00205 -0.00016 -0.00446 -0.00464 2.10558 A15 2.09640 -0.00205 -0.00021 -0.00550 -0.00572 2.09067 A16 2.07745 0.00572 0.00010 0.01126 0.01136 2.08880 A17 2.10766 -0.00243 -0.00002 -0.00502 -0.00504 2.10262 A18 2.09764 -0.00325 -0.00008 -0.00625 -0.00633 2.09131 A19 2.20435 -0.00745 -0.00613 0.00547 -0.01254 2.19181 A20 1.80068 -0.00186 0.00134 0.02101 0.02009 1.82077 A21 1.50719 0.03543 0.00243 0.18566 0.18858 1.69577 A22 2.09753 0.02904 -0.00623 0.04812 0.04130 2.13882 A23 2.04212 0.00162 0.00425 -0.07164 -0.06704 1.97508 A24 1.76915 0.01392 -0.00032 0.04508 0.04667 1.81582 A25 1.82750 -0.00216 0.00589 -0.07360 -0.06744 1.76007 A26 1.52953 0.00747 0.00082 -0.00662 -0.00470 1.52483 A27 2.28292 -0.02844 0.00544 -0.05193 -0.04731 2.23561 A28 1.90032 0.00511 0.00971 0.06749 0.07720 1.97752 A29 1.88296 0.00836 -0.00293 0.04869 0.04447 1.92743 A30 1.79128 0.00856 -0.01284 -0.02282 -0.03429 1.75699 A31 1.75196 0.01043 -0.00171 -0.03116 -0.03278 1.71917 A32 1.79864 0.00153 0.00130 -0.01137 -0.01325 1.78538 A33 3.29867 0.02139 0.00050 0.03846 0.04197 3.34065 A34 3.35703 0.00531 0.00670 -0.08022 -0.07213 3.28489 A35 4.21679 -0.00653 0.00811 -0.11256 -0.10224 4.11455 A36 4.08493 0.02378 0.00562 -0.02548 -0.02216 4.06277 D1 0.12507 -0.00053 0.00067 0.01981 0.02032 0.14539 D2 -3.07780 0.00098 0.00130 0.01044 0.01139 -3.06641 D3 -2.92072 -0.00461 -0.00059 0.02901 0.02936 -2.89136 D4 0.15960 -0.00309 0.00003 0.01965 0.02042 0.18002 D5 3.12112 -0.00149 -0.00046 -0.01083 -0.01093 3.11020 D6 -0.05815 -0.00066 -0.00051 -0.01300 -0.01322 -0.07136 D7 -0.11109 0.00214 0.00017 -0.01764 -0.01803 -0.12912 D8 2.99283 0.00297 0.00012 -0.01980 -0.02033 2.97250 D9 -0.27966 -0.00465 0.00332 -0.08305 -0.08128 -0.36094 D10 -2.71988 0.01521 0.00831 -0.11614 -0.10977 -2.82966 D11 2.95805 -0.00843 0.00217 -0.07288 -0.07104 2.88701 D12 0.51782 0.01142 0.00716 -0.10597 -0.09954 0.41828 D13 -0.11121 0.00155 -0.00031 -0.01588 -0.01628 -0.12749 D14 3.07468 0.00054 -0.00015 -0.01023 -0.01040 3.06428 D15 3.08809 0.00012 -0.00090 -0.00737 -0.00817 3.07992 D16 -0.00920 -0.00090 -0.00075 -0.00172 -0.00230 -0.01149 D17 0.14579 -0.00355 0.00052 0.04952 0.05170 0.19750 D18 -2.06920 0.00565 0.00458 0.05409 0.06020 -2.00900 D19 2.27363 -0.00269 -0.00037 0.01104 0.00960 2.28323 D20 -3.05504 -0.00213 0.00110 0.04051 0.04305 -3.01199 D21 1.01315 0.00707 0.00516 0.04507 0.05155 1.06469 D22 -0.92721 -0.00126 0.00021 0.00203 0.00095 -0.92626 D23 -0.02695 0.00126 0.00001 0.00123 0.00115 -0.02581 D24 -3.13693 0.00008 0.00003 0.00177 0.00184 -3.13509 D25 3.07668 0.00210 -0.00004 -0.00088 -0.00108 3.07560 D26 -0.03330 0.00092 -0.00002 -0.00034 -0.00040 -0.03369 D27 0.02331 -0.00080 -0.00015 0.00293 0.00296 0.02627 D28 -3.11458 -0.00056 -0.00002 0.00468 0.00478 -3.10979 D29 3.12015 0.00027 -0.00030 -0.00279 -0.00298 3.11717 D30 -0.01773 0.00052 -0.00017 -0.00104 -0.00116 -0.01889 D31 0.04379 -0.00006 0.00031 0.00540 0.00581 0.04960 D32 -3.12923 0.00113 0.00029 0.00488 0.00515 -3.12408 D33 -3.10148 -0.00030 0.00019 0.00367 0.00401 -3.09747 D34 0.00868 0.00089 0.00017 0.00315 0.00335 0.01203 D35 1.73875 0.03400 0.01095 0.21634 0.22269 1.96143 D36 0.07692 -0.00758 0.00791 -0.03836 -0.03410 0.04283 D37 0.15635 0.00967 -0.00589 0.08897 0.08418 0.24053 D38 -2.16736 0.00470 -0.00295 0.06616 0.06394 -2.10342 D39 -2.05088 0.00888 -0.00013 0.03607 0.02960 -2.02129 D40 1.90859 0.00391 0.00280 0.01327 0.00936 1.91795 D41 -0.24495 0.00798 -0.00623 -0.02307 -0.02942 -0.27437 D42 2.00941 -0.00071 0.00012 0.00734 0.00671 2.01612 D43 -2.42295 0.00608 -0.00445 -0.01940 -0.02347 -2.44642 Item Value Threshold Converged? Maximum Force 0.098035 0.000450 NO RMS Force 0.015191 0.000300 NO Maximum Displacement 0.447734 0.001800 NO RMS Displacement 0.093684 0.001200 NO Predicted change in Energy=-2.627741D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.905358 1.376488 0.338278 2 6 0 4.149752 2.382801 -0.309739 3 1 0 6.935052 0.875650 0.999180 4 6 0 6.326333 1.618198 0.477410 5 6 0 4.804034 3.469784 -0.940733 6 6 0 6.174344 3.656975 -0.813449 7 6 0 6.939488 2.729810 -0.066779 8 1 0 4.207074 4.192231 -1.494802 9 1 0 6.661367 4.508787 -1.276210 10 1 0 8.008943 2.881117 0.049097 11 16 0 2.244295 0.032029 0.960086 12 8 0 1.747757 1.425274 0.207117 13 8 0 2.192976 -0.241916 2.522306 14 6 0 4.370495 0.054232 0.763456 15 1 0 4.525651 -0.818218 0.245427 16 1 0 5.181529 -0.345433 1.569204 17 6 0 2.667904 2.324924 -0.446597 18 1 0 2.318589 2.235830 -1.526089 19 1 0 2.197027 3.316317 -0.118901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415462 0.000000 3 H 2.192553 3.426758 0.000000 4 C 1.448086 2.437566 1.092777 0.000000 5 C 2.455203 1.416958 3.877375 2.785120 0.000000 6 C 2.852616 2.444630 3.405887 2.417856 1.388881 7 C 2.476538 2.821715 2.138738 1.381225 2.423122 8 H 3.431645 2.163723 4.966037 3.873825 1.088707 9 H 3.937186 3.429591 4.295578 3.397489 2.154474 10 H 3.461181 3.907741 2.465319 2.146996 3.405545 11 S 3.045566 3.281669 4.766176 4.405899 4.688660 12 O 3.160700 2.636964 5.276124 4.590603 3.852065 13 O 3.840082 4.328810 5.104523 4.972552 5.708501 14 C 1.488360 2.573463 2.703192 2.520539 3.841642 15 H 2.229245 3.270479 3.040156 3.038486 4.457739 16 H 2.134587 3.469618 2.211519 2.521594 4.582375 17 C 2.553774 1.489280 4.732782 3.838927 2.473444 18 H 3.302379 2.203240 5.434962 4.522996 2.835969 19 H 3.362589 2.172788 5.445718 4.504483 2.737781 6 7 8 9 10 6 C 0.000000 7 C 1.415131 0.000000 8 H 2.149626 3.412332 0.000000 9 H 1.084861 2.169063 2.484259 0.000000 10 H 2.170644 1.086303 4.307766 2.494335 0.000000 11 S 5.633023 5.511562 5.214044 6.674796 6.494488 12 O 5.061296 5.360122 4.074410 5.987643 6.430155 13 O 6.494606 6.169595 6.313114 7.547478 7.049509 14 C 4.326691 3.801018 4.716934 5.408456 4.662606 15 H 4.885362 4.302626 5.313614 5.937478 5.084973 16 H 4.762560 3.901792 5.561302 5.818054 4.551442 17 C 3.768827 4.307509 2.637160 4.626582 5.392751 18 H 4.170654 4.870966 2.719349 4.908003 5.939506 19 H 4.051851 4.778875 2.588555 4.763578 5.830608 11 12 13 14 15 11 S 0.000000 12 O 1.659712 0.000000 13 O 1.586888 2.887533 0.000000 14 C 2.135389 3.011316 2.814756 0.000000 15 H 2.537369 3.570913 3.310238 1.026448 0.000000 16 H 3.023383 4.096519 3.138561 1.211089 1.551157 17 C 2.723155 1.443393 3.953304 3.085303 3.716110 18 H 3.323150 1.996711 4.748106 3.769842 4.163725 19 H 3.457311 1.970831 4.431367 4.017925 4.759160 16 17 18 19 16 H 0.000000 17 C 4.184802 0.000000 18 H 4.943701 1.138096 0.000000 19 H 5.016509 1.145412 1.778316 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 0.643502 -0.674397 -0.140729 2 6 0 0.834023 0.723264 -0.023352 3 1 0 1.703168 -2.591382 -0.042908 4 6 0 1.818996 -1.506153 0.012076 5 6 0 2.143179 1.259705 0.054825 6 6 0 3.253735 0.433608 0.169805 7 6 0 3.081504 -0.970980 0.177748 8 1 0 2.267621 2.341154 0.071117 9 1 0 4.249470 0.854988 0.258538 10 1 0 3.945635 -1.620643 0.283901 11 16 0 -2.341498 -0.077322 -0.234261 12 8 0 -1.704522 1.436367 0.005849 13 8 0 -3.048835 -0.967668 0.872613 14 6 0 -0.635780 -1.327213 -0.531219 15 1 0 -0.826475 -1.694185 -1.470667 16 1 0 -0.501618 -2.475580 -0.170676 17 6 0 -0.287500 1.702344 -0.062631 18 1 0 -0.246892 2.397602 -0.962758 19 1 0 -0.210048 2.434531 0.814792 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1553293 0.6396118 0.5156666 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 333.1447598122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.002880 0.004138 0.007274 Ang= 1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.482856926072E-02 A.U. after 18 cycles NFock= 17 Conv=0.86D-08 -V/T= 1.0001 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 0.006501473 0.001863223 -0.013284846 2 6 0.004585883 -0.026878644 0.007188397 3 1 -0.002460862 0.001296930 0.000283213 4 6 -0.021950584 -0.011833545 0.000749546 5 6 -0.001413180 0.000736195 0.009915628 6 6 -0.000097287 -0.006364329 0.004423264 7 6 -0.007446195 0.005145221 -0.006131565 8 1 0.000296304 0.000351947 -0.000999953 9 1 0.000504389 0.000643372 -0.000895444 10 1 0.000948811 0.000765558 0.000339767 11 16 0.063537258 -0.020381284 0.091536446 12 8 0.026602534 -0.010218841 0.009203863 13 8 -0.000988527 0.024904836 -0.094535059 14 6 -0.006490939 0.026744144 0.035701995 15 1 -0.002396463 -0.018447057 -0.034275765 16 1 -0.046467891 0.016340191 -0.004496765 17 6 -0.031614929 0.025696261 -0.011980442 18 1 0.009307652 -0.003537219 0.008081760 19 1 0.009042552 -0.006826960 -0.000824040 ------------------------------------------------------------------- Cartesian Forces: Max 0.094535059 RMS 0.024175825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097332935 RMS 0.014857439 Search for a local minimum. Step number 12 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 ITU= 0 1 0 0 -1 0 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.03510 -0.01355 -0.00508 0.00619 0.00790 Eigenvalues --- 0.01180 0.01980 0.02329 0.02383 0.02436 Eigenvalues --- 0.02747 0.02827 0.03063 0.03449 0.04431 Eigenvalues --- 0.08741 0.09626 0.09790 0.10674 0.11004 Eigenvalues --- 0.11172 0.11226 0.11737 0.15117 0.15846 Eigenvalues --- 0.17819 0.19144 0.20461 0.21754 0.23733 Eigenvalues --- 0.24697 0.25823 0.25915 0.27155 0.27581 Eigenvalues --- 0.27771 0.31502 0.36345 0.38635 0.42587 Eigenvalues --- 0.44668 0.47250 0.53904 0.56221 0.58955 Eigenvalues --- 0.60033 0.66949 0.70073 0.76303 0.88779 Eigenvalues --- 2.21470 RFO step: Lambda=-5.02053719D-02 EMin=-3.51045471D-02 Quartic linear search produced a step of -0.49006. Iteration 1 RMS(Cart)= 0.13758442 RMS(Int)= 0.05242030 Iteration 2 RMS(Cart)= 0.05622635 RMS(Int)= 0.00750394 Iteration 3 RMS(Cart)= 0.00379645 RMS(Int)= 0.00660034 Iteration 4 RMS(Cart)= 0.00003858 RMS(Int)= 0.00660029 Iteration 5 RMS(Cart)= 0.00000025 RMS(Int)= 0.00660029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67483 -0.01869 -0.04122 0.01448 -0.03115 2.64368 R2 2.73649 -0.02632 -0.01705 -0.02490 -0.04304 2.69344 R3 2.81259 -0.02375 -0.04150 -0.04581 -0.08525 2.72734 R4 2.67766 -0.00627 -0.00308 -0.00559 -0.01009 2.66758 R5 2.81433 -0.00737 -0.00086 0.06125 0.05649 2.87082 R6 2.06505 -0.00212 0.00283 -0.00837 -0.00554 2.05951 R7 2.61014 0.00100 0.00215 0.00656 0.01001 2.62015 R8 2.62461 -0.00543 -0.00122 0.00515 0.00494 2.62955 R9 2.05736 0.00058 0.00204 0.00487 0.00692 2.06427 R10 2.67421 -0.00868 0.00002 -0.01590 -0.01340 2.66081 R11 2.05009 0.00111 0.00295 0.00275 0.00570 2.05579 R12 2.05282 0.00108 0.00154 0.00337 0.00491 2.05772 R13 3.13640 -0.01128 0.01591 -0.06917 -0.05240 3.08401 R14 2.99878 -0.09733 -0.15931 -0.05497 -0.21428 2.78451 R15 4.03530 -0.06818 -0.03746 -0.07685 -0.11035 3.92495 R16 2.72762 -0.01015 -0.02723 -0.03950 -0.06932 2.65830 R17 1.93971 0.03262 -0.08983 0.30712 0.21729 2.15700 R18 2.28863 -0.03950 -0.00382 -0.01569 -0.01952 2.26911 R19 2.15069 -0.01025 0.00277 -0.03773 -0.03496 2.11573 R20 2.16452 -0.00986 -0.01917 -0.11594 -0.13511 2.02940 A1 2.03661 0.00678 0.01061 0.04623 0.05919 2.09580 A2 2.17797 0.00022 -0.01036 -0.12392 -0.14730 2.03066 A3 2.06403 -0.00665 0.00011 0.07281 0.08211 2.14614 A4 2.09759 0.00051 0.00131 -0.04500 -0.04043 2.05716 A5 2.14790 0.00356 -0.00247 0.11213 0.08983 2.23774 A6 2.03570 -0.00390 0.00139 -0.06153 -0.04787 1.98783 A7 2.07038 -0.00030 -0.00047 0.01243 0.01360 2.08398 A8 2.13186 -0.00221 -0.00073 -0.02358 -0.02738 2.10449 A9 2.08026 0.00254 0.00123 0.01099 0.01360 2.09385 A10 2.11549 -0.00234 0.00058 0.01357 0.01045 2.12594 A11 2.07430 0.00186 -0.00015 -0.00056 0.00109 2.07539 A12 2.09231 0.00052 -0.00031 -0.01257 -0.01109 2.08122 A13 2.08692 -0.00234 -0.00508 0.00716 0.00244 2.08936 A14 2.10558 0.00109 0.00227 -0.00602 -0.00393 2.10165 A15 2.09067 0.00125 0.00281 -0.00117 0.00146 2.09214 A16 2.08880 -0.00024 -0.00556 0.00030 -0.00486 2.08394 A17 2.10262 0.00054 0.00247 -0.00127 0.00101 2.10363 A18 2.09131 -0.00026 0.00310 0.00095 0.00379 2.09510 A19 2.19181 -0.00790 0.00614 0.02657 0.02728 2.21909 A20 1.82077 -0.00258 -0.00985 -0.05087 -0.06404 1.75673 A21 1.69577 0.00556 -0.09241 0.00801 -0.07182 1.62395 A22 2.13882 0.01124 -0.02024 0.12382 0.07994 2.21877 A23 1.97508 0.00898 0.03285 0.12040 0.15543 2.13051 A24 1.81582 0.00830 -0.02287 0.00720 -0.00991 1.80591 A25 1.76007 -0.00156 0.03305 -0.06770 -0.03105 1.72902 A26 1.52483 0.00882 0.00230 0.16876 0.17120 1.69603 A27 2.23561 -0.02147 0.02319 -0.08861 -0.08587 2.14974 A28 1.97752 0.00016 -0.03783 0.04746 0.00691 1.98443 A29 1.92743 0.00083 -0.02179 -0.26705 -0.28488 1.64255 A30 1.75699 0.01067 0.01680 -0.11237 -0.09258 1.66441 A31 1.71917 0.01152 0.01607 0.44964 0.47128 2.19045 A32 1.78538 0.00408 0.00650 0.04053 0.04024 1.82562 A33 3.34065 0.01712 -0.02057 0.17596 0.16129 3.50193 A34 3.28489 0.00726 0.03535 0.10106 0.14015 3.42504 A35 4.11455 0.00327 0.05011 0.03062 0.07657 4.19112 A36 4.06277 0.02160 0.01086 0.16138 0.16395 4.22672 D1 0.14539 -0.00052 -0.00996 0.01157 0.00487 0.15026 D2 -3.06641 0.00238 -0.00558 0.10722 0.10990 -2.95651 D3 -2.89136 -0.00404 -0.01439 0.06198 0.05124 -2.84012 D4 0.18002 -0.00114 -0.01001 0.15763 0.15627 0.33629 D5 3.11020 -0.00165 0.00535 -0.01035 -0.00353 3.10667 D6 -0.07136 -0.00074 0.00648 -0.01475 -0.00819 -0.07956 D7 -0.12912 0.00199 0.00884 -0.06960 -0.06739 -0.19651 D8 2.97250 0.00290 0.00996 -0.07400 -0.07206 2.90045 D9 -0.36094 -0.00190 0.03983 0.07158 0.12031 -0.24062 D10 -2.82966 0.01409 0.05380 0.21867 0.26885 -2.56081 D11 2.88701 -0.00621 0.03482 0.12442 0.16995 3.05696 D12 0.41828 0.00978 0.04878 0.27151 0.31850 0.73678 D13 -0.12749 0.00201 0.00798 0.00536 0.00967 -0.11782 D14 3.06428 0.00090 0.00510 -0.00435 -0.00162 3.06266 D15 3.07992 -0.00099 0.00400 -0.09113 -0.08607 2.99385 D16 -0.01149 -0.00210 0.00113 -0.10085 -0.09736 -0.10885 D17 0.19750 -0.00328 -0.02534 -0.46828 -0.48191 -0.28442 D18 -2.00900 0.00240 -0.02950 -0.24105 -0.26745 -2.27645 D19 2.28323 -0.00330 -0.00470 -0.14951 -0.15992 2.12331 D20 -3.01199 -0.00032 -0.02110 -0.37548 -0.38035 2.89084 D21 1.06469 0.00536 -0.02526 -0.14825 -0.16589 0.89881 D22 -0.92626 -0.00035 -0.00047 -0.05670 -0.05835 -0.98461 D23 -0.02581 0.00102 -0.00056 -0.00158 -0.00434 -0.03015 D24 -3.13509 -0.00019 -0.00090 -0.00096 -0.00207 -3.13716 D25 3.07560 0.00187 0.00053 -0.00598 -0.00904 3.06656 D26 -0.03369 0.00066 0.00019 -0.00536 -0.00677 -0.04046 D27 0.02627 -0.00130 -0.00145 -0.01577 -0.01556 0.01071 D28 -3.10979 -0.00103 -0.00234 -0.01010 -0.01138 -3.12117 D29 3.11717 -0.00014 0.00146 -0.00560 -0.00388 3.11329 D30 -0.01889 0.00013 0.00057 0.00006 0.00030 -0.01859 D31 0.04960 -0.00038 -0.00285 0.01662 0.01456 0.06416 D32 -3.12408 0.00084 -0.00252 0.01596 0.01224 -3.11184 D33 -3.09747 -0.00065 -0.00196 0.01099 0.01038 -3.08709 D34 0.01203 0.00057 -0.00164 0.01033 0.00807 0.02010 D35 1.96143 0.00341 -0.10913 -0.10494 -0.22573 1.73570 D36 0.04283 0.00236 0.01671 -0.08635 -0.08981 -0.04698 D37 0.24053 0.00054 -0.04125 -0.08143 -0.13128 0.10925 D38 -2.10342 0.00381 -0.03134 -0.01511 -0.05183 -2.15525 D39 -2.02129 0.00776 -0.01451 -0.09505 -0.11577 -2.13705 D40 1.91795 0.01103 -0.00459 -0.02873 -0.03631 1.88164 D41 -0.27437 0.00144 0.01442 0.39491 0.39697 0.12261 D42 2.01612 -0.00556 -0.00329 0.25109 0.25209 2.26821 D43 -2.44642 0.00352 0.01150 0.37497 0.38987 -2.05655 Item Value Threshold Converged? Maximum Force 0.097333 0.000450 NO RMS Force 0.014857 0.000300 NO Maximum Displacement 0.704205 0.001800 NO RMS Displacement 0.184243 0.001200 NO Predicted change in Energy=-6.389855D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.950747 1.411763 0.417813 2 6 0 4.138545 2.329307 -0.257149 3 1 0 6.969567 0.940481 1.086238 4 6 0 6.352253 1.645645 0.529971 5 6 0 4.770882 3.372223 -0.967887 6 6 0 6.144632 3.581498 -0.895232 7 6 0 6.939526 2.729390 -0.104896 8 1 0 4.157892 4.053878 -1.561902 9 1 0 6.605894 4.404001 -1.437634 10 1 0 8.010976 2.904985 -0.022048 11 16 0 2.268915 -0.093876 0.765434 12 8 0 1.799044 1.309590 0.077772 13 8 0 2.209987 -0.447991 2.194534 14 6 0 4.329157 0.166950 0.801249 15 1 0 4.638509 -0.764428 0.218402 16 1 0 4.876480 -0.112940 1.832718 17 6 0 2.621086 2.386280 -0.301469 18 1 0 2.204195 2.476703 -1.336612 19 1 0 2.569676 3.381422 0.098959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398975 0.000000 3 H 2.178195 3.427566 0.000000 4 C 1.425307 2.446928 1.089846 0.000000 5 C 2.407472 1.411621 3.868722 2.779458 0.000000 6 C 2.803070 2.449392 3.403191 2.412849 1.391497 7 C 2.442256 2.833504 2.149395 1.386525 2.420951 8 H 3.395388 2.162614 4.960988 3.871788 1.092366 9 H 3.890461 3.433033 4.300948 3.397695 2.156965 10 H 3.433394 3.922040 2.484371 2.154535 3.407511 11 S 3.095159 3.226919 4.823789 4.444663 4.612817 12 O 3.171639 2.573958 5.280867 4.587933 3.765591 13 O 3.758615 4.176538 5.080333 4.930766 5.581499 14 C 1.443245 2.415021 2.766105 2.520526 3.687647 15 H 2.207502 3.169749 3.015574 2.973625 4.305425 16 H 2.081392 3.297979 2.459257 2.639636 4.472237 17 C 2.625713 1.519175 4.788043 3.893769 2.457197 18 H 3.428651 2.220062 5.562279 4.623978 2.743318 19 H 3.106561 1.922267 5.127568 4.184087 2.446131 6 7 8 9 10 6 C 0.000000 7 C 1.408039 0.000000 8 H 2.148192 3.408023 0.000000 9 H 1.087876 2.166061 2.476034 0.000000 10 H 2.168723 1.088900 4.305504 2.495033 0.000000 11 S 5.593512 5.526565 5.117479 6.625239 6.525684 12 O 4.999244 5.336081 3.972885 5.914190 6.414308 13 O 6.423775 6.144240 6.178347 7.487221 7.057419 14 C 4.222931 3.768452 4.552145 5.305539 4.661593 15 H 4.732406 4.195947 5.159123 5.772843 4.989583 16 H 4.764326 4.011154 5.422379 5.838565 4.730020 17 C 3.767821 4.336507 2.594484 4.608770 5.421996 18 H 4.116119 4.899422 2.520946 4.806208 5.969105 19 H 3.716014 4.422928 2.394387 4.438226 5.463459 11 12 13 14 15 11 S 0.000000 12 O 1.631985 0.000000 13 O 1.473498 2.781843 0.000000 14 C 2.076995 2.868888 2.609651 0.000000 15 H 2.522669 3.519076 3.146895 1.141435 0.000000 16 H 2.817597 3.817596 2.711707 1.200762 1.757009 17 C 2.722771 1.406712 3.798964 3.009804 3.777198 18 H 3.321244 1.877973 4.585070 3.797483 4.341530 19 H 3.551386 2.210613 4.380093 3.731195 4.634912 16 17 18 19 16 H 0.000000 17 C 3.985933 0.000000 18 H 4.887946 1.119596 0.000000 19 H 4.531869 1.073915 1.735787 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 0.680062 -0.713236 -0.013060 2 6 0 0.778746 0.681546 0.031377 3 1 0 1.763217 -2.601428 0.064682 4 6 0 1.855404 -1.515491 0.067319 5 6 0 2.067536 1.254129 -0.030607 6 6 0 3.219203 0.474026 0.006353 7 6 0 3.110536 -0.927003 0.095158 8 1 0 2.160766 2.341699 -0.072608 9 1 0 4.201558 0.940438 -0.023830 10 1 0 4.008108 -1.540832 0.152428 11 16 0 -2.337609 -0.087613 -0.299882 12 8 0 -1.695676 1.387941 -0.027785 13 8 0 -3.005681 -0.961779 0.680277 14 6 0 -0.619097 -1.253563 -0.334294 15 1 0 -0.740799 -1.722816 -1.367669 16 1 0 -0.662649 -2.272651 0.299261 17 6 0 -0.339789 1.698452 0.181957 18 1 0 -0.303065 2.523122 -0.574394 19 1 0 0.069868 2.131819 1.075078 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2868788 0.6520480 0.5238956 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 336.5224120619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.002555 -0.000879 -0.004299 Ang= -0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124049616965E-01 A.U. after 18 cycles NFock= 17 Conv=0.73D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007852541 0.008340234 -0.021075744 2 6 0.008756006 -0.004164179 -0.013155010 3 1 -0.001582460 0.000780648 0.000452025 4 6 -0.010523995 -0.006788539 0.000477634 5 6 0.002167483 0.007972784 0.001436128 6 6 -0.000445624 -0.002019149 0.002413608 7 6 -0.003077671 0.002031640 -0.003077577 8 1 0.001705036 -0.000022015 -0.000765903 9 1 -0.000240739 -0.000453954 -0.000203769 10 1 -0.000484696 0.000281804 0.000259266 11 16 0.072612075 0.004170073 0.033325720 12 8 -0.001474987 0.001513201 0.017479139 13 8 -0.011390799 0.007858177 -0.018433548 14 6 -0.004127409 -0.057595066 0.030827033 15 1 -0.005462790 0.022044536 0.003698036 16 1 -0.037079330 0.004698491 -0.024313800 17 6 0.026770922 -0.002936899 -0.030666876 18 1 0.006977786 0.003820932 -0.007015398 19 1 -0.035246266 0.010467281 0.028339037 ------------------------------------------------------------------- Cartesian Forces: Max 0.072612075 RMS 0.018299499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060112546 RMS 0.011704874 Search for a local minimum. Step number 13 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -1.72D-02 DEPred=-6.39D-02 R= 2.70D-01 Trust test= 2.70D-01 RLast= 1.38D+00 DXMaxT set to 1.20D+00 ITU= 0 0 1 0 0 -1 0 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -20.04131 -0.01446 -0.00521 0.00489 0.00784 Eigenvalues --- 0.01173 0.01625 0.02195 0.02378 0.02435 Eigenvalues --- 0.02737 0.02772 0.02960 0.03322 0.04456 Eigenvalues --- 0.07799 0.08957 0.09620 0.09943 0.10672 Eigenvalues --- 0.11003 0.11150 0.11252 0.11695 0.15128 Eigenvalues --- 0.15916 0.17872 0.19222 0.21844 0.22314 Eigenvalues --- 0.24503 0.25716 0.25913 0.27152 0.27580 Eigenvalues --- 0.27946 0.28999 0.32907 0.36353 0.42504 Eigenvalues --- 0.45847 0.46446 0.51650 0.55149 0.56037 Eigenvalues --- 0.59386 0.61995 0.67577 0.70077 0.86186 Eigenvalues --- 1.87714 RFO step: Lambda=-2.00416739D+01 EMin=-2.00413059D+01 I= 1 Eig= -2.00D+01 Dot1= 5.15D-02 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -1.45D-02 Dot1= -1.08D-03 I= 2 Stepn= -3.00D-01 RXN= 6.71D-01 EDone=F I= 3 Eig= -5.21D-03 Dot1= -5.45D-04 I= 3 Stepn= -1.50D-01 RXN= 6.87D-01 EDone=F Mixed 3 eigenvectors in step. Raw Step.Grad= 5.32D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 7.41D-03. Quartic linear search produced a step of -0.31796. Iteration 1 RMS(Cart)= 0.11047245 RMS(Int)= 0.01223660 Iteration 2 RMS(Cart)= 0.01202020 RMS(Int)= 0.00230360 Iteration 3 RMS(Cart)= 0.00009430 RMS(Int)= 0.00230291 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00230291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64368 0.00489 0.00991 -0.06337 -0.05339 2.59029 R2 2.69344 -0.01259 0.01369 -0.09803 -0.08412 2.60933 R3 2.72734 0.01612 0.02711 -0.08801 -0.06116 2.66617 R4 2.66758 0.00379 0.00321 -0.02610 -0.02275 2.64483 R5 2.87082 0.00060 -0.01796 -0.01032 -0.02844 2.84239 R6 2.05951 -0.00117 0.00176 -0.00771 -0.00595 2.05356 R7 2.62015 0.00194 -0.00318 0.00524 0.00194 2.62209 R8 2.62955 -0.00442 -0.00157 -0.01637 -0.01815 2.61140 R9 2.06427 -0.00055 -0.00220 0.00074 -0.00146 2.06282 R10 2.66081 -0.00334 0.00426 -0.02953 -0.02562 2.63519 R11 2.05579 -0.00034 -0.00181 0.00410 0.00229 2.05808 R12 2.05772 -0.00041 -0.00156 0.00386 0.00230 2.06003 R13 3.08401 0.00268 0.01666 -0.03553 -0.01859 3.06542 R14 2.78451 -0.01931 0.06813 -0.35452 -0.28639 2.49812 R15 3.92495 -0.06011 0.03509 -0.24717 -0.21192 3.71303 R16 2.65830 0.00445 0.02204 -0.04651 -0.02435 2.63395 R17 2.15700 -0.02136 -0.06909 0.03364 -0.03545 2.12155 R18 2.26911 -0.03888 0.00621 -0.12937 -0.12317 2.14595 R19 2.11573 0.00420 0.01112 -0.03492 -0.02380 2.09193 R20 2.02940 0.02195 0.04296 -0.02357 0.01939 2.04880 A1 2.09580 -0.00487 -0.01882 0.02852 0.00870 2.10450 A2 2.03066 0.01887 0.04684 0.01828 0.06671 2.09738 A3 2.14614 -0.01328 -0.02611 -0.03993 -0.06803 2.07810 A4 2.05716 0.00497 0.01285 0.00756 0.02048 2.07764 A5 2.23774 -0.01355 -0.02856 0.00136 -0.02597 2.21177 A6 1.98783 0.00856 0.01522 -0.00828 0.00574 1.99357 A7 2.08398 -0.00208 -0.00432 0.00309 -0.00149 2.08250 A8 2.10449 0.00204 0.00871 -0.01168 -0.00257 2.10191 A9 2.09385 0.00010 -0.00432 0.00903 0.00449 2.09834 A10 2.12594 -0.00418 -0.00332 -0.01439 -0.01749 2.10845 A11 2.07539 0.00374 -0.00035 0.01143 0.01097 2.08636 A12 2.08122 0.00049 0.00353 0.00333 0.00674 2.08796 A13 2.08936 -0.00083 -0.00078 -0.00565 -0.00671 2.08265 A14 2.10165 0.00024 0.00125 0.00243 0.00381 2.10546 A15 2.09214 0.00058 -0.00046 0.00325 0.00292 2.09506 A16 2.08394 0.00308 0.00155 0.00099 0.00239 2.08633 A17 2.10363 -0.00143 -0.00032 0.00111 0.00084 2.10447 A18 2.09510 -0.00159 -0.00120 -0.00184 -0.00298 2.09212 A19 2.21909 -0.00771 -0.00867 -0.03607 -0.04049 2.17860 A20 1.75673 0.00618 0.02036 0.00835 0.03049 1.78722 A21 1.62395 0.01483 0.02284 -0.00189 0.01859 1.64254 A22 2.21877 0.01127 -0.02542 0.01425 -0.00797 2.21079 A23 2.13051 -0.00814 -0.04942 0.02916 -0.02275 2.10777 A24 1.80591 0.01668 0.00315 0.03371 0.03489 1.84080 A25 1.72902 0.00799 0.00987 0.02763 0.03650 1.76552 A26 1.69603 -0.00261 -0.05443 -0.00739 -0.06264 1.63339 A27 2.14974 -0.01409 0.02730 -0.04687 -0.01837 2.13137 A28 1.98443 -0.00961 -0.00220 -0.05979 -0.05843 1.92600 A29 1.64255 0.04051 0.09058 0.02719 0.11529 1.75784 A30 1.66441 0.01550 0.02944 0.07604 0.10668 1.77110 A31 2.19045 -0.03416 -0.14985 -0.00559 -0.15281 2.03764 A32 1.82562 -0.00110 -0.01279 0.00079 -0.00455 1.82107 A33 3.50193 0.01408 -0.05128 0.02631 -0.02775 3.47419 A34 3.42504 0.00538 -0.04456 0.02023 -0.02613 3.39891 A35 4.19112 -0.00267 -0.02435 0.02994 0.00613 4.19724 A36 4.22672 0.01282 -0.05213 0.06198 0.01228 4.23900 D1 0.15026 -0.00124 -0.00155 -0.03955 -0.04213 0.10813 D2 -2.95651 -0.00065 -0.03494 -0.06369 -0.10017 -3.05669 D3 -2.84012 -0.00522 -0.01629 -0.08462 -0.10660 -2.94673 D4 0.33629 -0.00463 -0.04969 -0.10876 -0.16465 0.17164 D5 3.10667 -0.00207 0.00112 0.01041 0.01130 3.11797 D6 -0.07956 -0.00028 0.00260 0.02190 0.02442 -0.05513 D7 -0.19651 0.00511 0.02143 0.06432 0.08710 -0.10941 D8 2.90045 0.00690 0.02291 0.07581 0.10022 3.00067 D9 -0.24062 -0.00005 -0.03825 0.04751 0.00806 -0.23256 D10 -2.56081 0.00945 -0.08548 0.07999 -0.00294 -2.56375 D11 3.05696 -0.00507 -0.05404 -0.00568 -0.06250 2.99446 D12 0.73678 0.00443 -0.10127 0.02680 -0.07350 0.66328 D13 -0.11782 0.00199 -0.00308 0.03350 0.03108 -0.08674 D14 3.06266 0.00034 0.00052 0.02225 0.02325 3.08591 D15 2.99385 0.00106 0.02737 0.05438 0.08141 3.07527 D16 -0.10885 -0.00060 0.03096 0.04314 0.07359 -0.03527 D17 -0.28442 0.00463 0.15323 0.10283 0.25069 -0.03373 D18 -2.27645 0.00225 0.08504 0.08545 0.16738 -2.10907 D19 2.12331 -0.01406 0.05085 0.08440 0.13410 2.25741 D20 2.89084 0.00524 0.12094 0.07922 0.19476 3.08560 D21 0.89881 0.00286 0.05275 0.06185 0.11145 1.01025 D22 -0.98461 -0.01345 0.01855 0.06080 0.07817 -0.90645 D23 -0.03015 0.00159 0.00138 0.00668 0.00861 -0.02154 D24 -3.13716 -0.00024 0.00066 -0.00204 -0.00122 -3.13839 D25 3.06656 0.00334 0.00288 0.01808 0.02170 3.08825 D26 -0.04046 0.00152 0.00215 0.00936 0.01187 -0.02859 D27 0.01071 -0.00119 0.00495 -0.00384 0.00081 0.01152 D28 -3.12117 -0.00111 0.00362 -0.00642 -0.00291 -3.12408 D29 3.11329 0.00054 0.00123 0.00761 0.00874 3.12203 D30 -0.01859 0.00062 -0.00010 0.00503 0.00501 -0.01358 D31 0.06416 -0.00071 -0.00463 -0.01707 -0.02171 0.04245 D32 -3.11184 0.00111 -0.00389 -0.00834 -0.01188 -3.12371 D33 -3.08709 -0.00080 -0.00330 -0.01451 -0.01800 -3.10509 D34 0.02010 0.00102 -0.00257 -0.00577 -0.00817 0.01193 D35 1.73570 0.01290 0.07177 -0.03536 0.03959 1.77530 D36 -0.04698 -0.00874 0.02856 -0.02688 0.00669 -0.04029 D37 0.10925 0.00265 0.04174 0.00885 0.05606 0.16531 D38 -2.15525 0.00250 0.01648 0.00940 0.02929 -2.12596 D39 -2.13705 0.00512 0.03681 0.04510 0.08555 -2.05150 D40 1.88164 0.00496 0.01155 0.04564 0.05878 1.94041 D41 0.12261 0.00730 -0.12622 -0.01705 -0.14073 -0.01813 D42 2.26821 0.00018 -0.08015 -0.05656 -0.13742 2.13079 D43 -2.05655 -0.00211 -0.12396 0.00376 -0.12948 -2.18603 Item Value Threshold Converged? Maximum Force 0.060113 0.000450 NO RMS Force 0.011705 0.000300 NO Maximum Displacement 0.450119 0.001800 NO RMS Displacement 0.113812 0.001200 NO Predicted change in Energy=-2.821250D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.911140 1.398212 0.358627 2 6 0 4.135092 2.339204 -0.266804 3 1 0 6.868299 0.827740 0.991938 4 6 0 6.275671 1.576111 0.472661 5 6 0 4.757540 3.419123 -0.903326 6 6 0 6.125306 3.597429 -0.819369 7 6 0 6.891019 2.679200 -0.101651 8 1 0 4.151109 4.144884 -1.448388 9 1 0 6.604771 4.447772 -1.302219 10 1 0 7.968520 2.820456 -0.015642 11 16 0 2.387549 -0.027823 0.892716 12 8 0 1.854412 1.304852 0.136998 13 8 0 2.373705 -0.209799 2.202006 14 6 0 4.338461 0.187050 0.801010 15 1 0 4.634851 -0.749528 0.257524 16 1 0 4.910187 -0.092615 1.741474 17 6 0 2.635180 2.337596 -0.379327 18 1 0 2.328909 2.334556 -1.443112 19 1 0 2.406243 3.340462 -0.036858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370722 0.000000 3 H 2.134712 3.367399 0.000000 4 C 1.380795 2.389811 1.086699 0.000000 5 C 2.387508 1.399581 3.842212 2.755858 0.000000 6 C 2.774604 2.418555 3.391762 2.403681 1.381891 7 C 2.402646 2.781727 2.150432 1.387550 2.396226 8 H 3.374485 2.157980 4.933736 3.847439 1.091595 9 H 3.863497 3.408439 4.293860 3.391894 2.151626 10 H 3.392702 3.871673 2.489301 2.156982 3.384786 11 S 2.947429 3.162469 4.562779 4.226883 4.552369 12 O 3.066173 2.536620 5.108582 4.442271 3.739060 13 O 3.524532 3.961682 4.768870 4.626601 5.338055 14 C 1.410879 2.411090 2.616680 2.406259 3.677864 15 H 2.167798 3.172530 2.831153 2.854325 4.329004 16 H 2.033429 3.247721 2.289773 2.501815 4.398928 17 C 2.570410 1.504127 4.698864 3.815614 2.438993 18 H 3.284953 2.155462 5.367124 4.452230 2.714020 19 H 3.194253 2.011048 5.223231 4.283108 2.507101 6 7 8 9 10 6 C 0.000000 7 C 1.394482 0.000000 8 H 2.143087 3.386596 0.000000 9 H 1.089089 2.156651 2.476603 0.000000 10 H 2.155714 1.090119 4.287131 2.482589 0.000000 11 S 5.481288 5.347708 5.099255 6.529445 6.331275 12 O 4.940757 5.226202 3.981714 5.874964 6.301005 13 O 6.139886 5.836032 5.953805 7.202394 6.738127 14 C 4.177215 3.679831 4.556242 5.264360 4.558407 15 H 4.719872 4.120131 5.205709 5.772808 4.892111 16 H 4.653048 3.873469 5.357967 5.722831 4.574586 17 C 3.736548 4.278546 2.589830 4.589360 5.367488 18 H 4.049263 4.767719 2.568604 4.771638 5.837720 19 H 3.809171 4.533727 2.384129 4.522711 5.586572 11 12 13 14 15 11 S 0.000000 12 O 1.622149 0.000000 13 O 1.321948 2.613061 0.000000 14 C 1.964851 2.803728 2.445515 0.000000 15 H 2.444318 3.459168 3.030693 1.122677 0.000000 16 H 2.662384 3.723575 2.580613 1.135585 1.646042 17 C 2.697151 1.393826 3.636051 2.986505 3.732907 18 H 3.322705 1.944784 4.445518 3.699482 4.209644 19 H 3.494253 2.116235 4.197371 3.792031 4.667052 16 17 18 19 16 H 0.000000 17 C 3.947072 0.000000 18 H 4.764005 1.107001 0.000000 19 H 4.606323 1.084176 1.730716 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 0.624393 -0.661788 -0.078928 2 6 0 0.764825 0.699272 0.002773 3 1 0 1.590692 -2.564951 -0.043837 4 6 0 1.727909 -1.487887 0.001120 5 6 0 2.051618 1.248659 0.036910 6 6 0 3.167241 0.435055 0.092207 7 6 0 3.003004 -0.949699 0.100026 8 1 0 2.173549 2.333355 0.049085 9 1 0 4.166625 0.865764 0.135058 10 1 0 3.876101 -1.599638 0.160358 11 16 0 -2.273419 -0.145948 -0.233635 12 8 0 -1.684704 1.355405 -0.058355 13 8 0 -2.797225 -0.869939 0.740536 14 6 0 -0.638397 -1.229290 -0.350735 15 1 0 -0.775348 -1.721936 -1.350209 16 1 0 -0.656841 -2.212929 0.216423 17 6 0 -0.341915 1.717360 0.034700 18 1 0 -0.243676 2.419608 -0.815386 19 1 0 -0.053042 2.302079 0.900779 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3441511 0.6971166 0.5559600 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9787438405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.007478 -0.001802 0.001642 Ang= 0.90 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) = -0.180242565112E-01 A.U. after 18 cycles NFock= 17 Conv=0.39D-08 -V/T= 0.9995 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 -0.009400094 0.006530993 -0.012654360 2 6 -0.016155537 0.013265737 -0.019151950 3 1 0.003291794 -0.000207211 0.001535928 4 6 0.034540149 0.003209676 0.002965307 5 6 -0.005210566 0.014073954 -0.004064317 6 6 0.007782348 0.008131017 -0.003712154 7 6 0.010860729 0.000068892 0.001035035 8 1 0.000912450 0.000585833 -0.000875535 9 1 -0.000211791 -0.000079816 -0.000280844 10 1 -0.000278498 -0.000329999 0.000553115 11 16 0.053513022 0.019231665 -0.127930519 12 8 -0.007566828 0.000725665 0.005991751 13 8 -0.022220183 -0.022566390 0.155035730 14 6 -0.018441199 -0.070459246 0.015475704 15 1 -0.001995186 0.010967469 -0.006288827 16 1 -0.023512971 -0.000334648 0.004700498 17 6 0.018082434 0.011596855 -0.021273003 18 1 -0.000251789 -0.001273423 -0.008695217 19 1 -0.023738285 0.006862974 0.017633657 ------------------------------------------------------------------- Cartesian Forces: Max 0.155035730 RMS 0.031274772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.156890321 RMS 0.019780321 Search for a local minimum. Step number 14 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 1 0 0 -1 0 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01364 -0.00541 0.00461 0.00784 0.01170 Eigenvalues --- 0.01483 0.02146 0.02378 0.02436 0.02632 Eigenvalues --- 0.02756 0.02952 0.03324 0.04266 0.07839 Eigenvalues --- 0.09258 0.09584 0.09633 0.10699 0.11005 Eigenvalues --- 0.11138 0.11256 0.11620 0.15141 0.15968 Eigenvalues --- 0.17945 0.19416 0.22272 0.22721 0.24540 Eigenvalues --- 0.25725 0.25915 0.27162 0.27501 0.27582 Eigenvalues --- 0.28376 0.31556 0.34416 0.36999 0.43087 Eigenvalues --- 0.46604 0.48593 0.54193 0.55675 0.59406 Eigenvalues --- 0.60454 0.67186 0.70288 0.72340 0.88333 Eigenvalues --- 1.90272 RFO step: Lambda=-4.48744647D-02 EMin=-1.36363856D-02 Quartic linear search produced a step of -0.41441. Iteration 1 RMS(Cart)= 0.09671426 RMS(Int)= 0.03565177 Iteration 2 RMS(Cart)= 0.04092983 RMS(Int)= 0.00922509 Iteration 3 RMS(Cart)= 0.00328305 RMS(Int)= 0.00858850 Iteration 4 RMS(Cart)= 0.00005594 RMS(Int)= 0.00858837 Iteration 5 RMS(Cart)= 0.00000236 RMS(Int)= 0.00858837 Iteration 6 RMS(Cart)= 0.00000010 RMS(Int)= 0.00858837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59029 0.03973 0.02213 0.03771 0.05979 2.65008 R2 2.60933 0.04191 0.03486 -0.00994 0.02504 2.63436 R3 2.66617 0.06066 0.02535 0.07853 0.10261 2.76878 R4 2.64483 0.01755 0.00943 0.00043 0.00996 2.65479 R5 2.84239 0.00878 0.01178 0.20616 0.21869 3.06108 R6 2.05356 0.00267 0.00246 -0.00749 -0.00503 2.04854 R7 2.62209 0.00934 -0.00080 0.00392 0.00305 2.62514 R8 2.61140 0.01498 0.00752 0.01208 0.01956 2.63095 R9 2.06282 0.00032 0.00060 -0.00345 -0.00285 2.05997 R10 2.63519 0.01235 0.01062 -0.01350 -0.00306 2.63213 R11 2.05808 -0.00003 -0.00095 -0.00143 -0.00238 2.05570 R12 2.06003 -0.00027 -0.00096 0.00000 -0.00095 2.05907 R13 3.06542 0.01606 0.00770 0.00168 0.00945 3.07487 R14 2.49812 0.15689 0.11868 0.14314 0.26182 2.75994 R15 3.71303 -0.02698 0.08782 -0.16876 -0.08111 3.63192 R16 2.63395 0.01617 0.01009 -0.00927 0.00156 2.63551 R17 2.12155 -0.00663 0.01469 -0.31796 -0.30327 1.81828 R18 2.14595 -0.00786 0.05104 0.04369 0.09473 2.24068 R19 2.09193 0.00843 0.00986 -0.03280 -0.02293 2.06899 R20 2.04880 0.01693 -0.00804 0.02511 0.01707 2.06587 A1 2.10450 -0.01140 -0.00361 0.03479 0.03043 2.13494 A2 2.09738 0.00520 -0.02765 0.03317 -0.00064 2.09673 A3 2.07810 0.00649 0.02819 -0.05476 -0.02832 2.04978 A4 2.07764 0.00070 -0.00849 -0.03356 -0.04134 2.03629 A5 2.21177 -0.01127 0.01076 0.02647 0.03597 2.24773 A6 1.99357 0.01059 -0.00238 0.00719 0.00558 1.99915 A7 2.08250 0.00191 0.00062 0.01654 0.01702 2.09952 A8 2.10191 0.00090 0.00107 -0.01833 -0.01707 2.08484 A9 2.09834 -0.00278 -0.00186 0.00234 0.00038 2.09873 A10 2.10845 0.00076 0.00725 0.00249 0.00976 2.11821 A11 2.08636 0.00092 -0.00455 0.01481 0.01014 2.09650 A12 2.08796 -0.00166 -0.00279 -0.01658 -0.01949 2.06846 A13 2.08265 0.00503 0.00278 0.01645 0.01909 2.10174 A14 2.10546 -0.00278 -0.00158 -0.01338 -0.01490 2.09057 A15 2.09506 -0.00225 -0.00121 -0.00311 -0.00428 2.09078 A16 2.08633 0.00410 -0.00099 0.00050 -0.00066 2.08567 A17 2.10447 -0.00263 -0.00035 -0.00027 -0.00062 2.10385 A18 2.09212 -0.00144 0.00123 0.00031 0.00154 2.09367 A19 2.17860 -0.00524 0.01678 -0.09186 -0.07789 2.10071 A20 1.78722 0.00118 -0.01264 0.06704 0.05375 1.84098 A21 1.64254 0.02539 -0.00770 0.01669 0.01427 1.65681 A22 2.21079 0.01969 0.00330 0.06746 0.06947 2.28027 A23 2.10777 -0.00525 0.00943 -0.03922 -0.02723 2.08054 A24 1.84080 0.01418 -0.01446 0.10705 0.10042 1.94121 A25 1.76552 0.00644 -0.01513 0.35042 0.33932 2.10484 A26 1.63339 -0.00037 0.02596 -0.01098 0.01808 1.65147 A27 2.13137 -0.00978 0.00761 -0.14001 -0.12357 2.00779 A28 1.92600 -0.00231 0.02421 -0.41283 -0.38060 1.54540 A29 1.75784 0.02559 -0.04778 0.04833 0.00438 1.76222 A30 1.77110 0.00564 -0.04421 0.35925 0.26755 2.03864 A31 2.03764 -0.01992 0.06332 0.06763 0.11599 2.15363 A32 1.82107 0.00120 0.00189 0.05844 0.02424 1.84531 A33 3.47419 0.01381 0.01150 0.09608 0.11850 3.59269 A34 3.39891 0.00607 0.01083 0.33945 0.35740 3.75631 A35 4.19724 -0.00132 -0.00254 0.24448 0.23702 4.43426 A36 4.23900 0.01307 -0.00509 0.12632 0.10742 4.34643 D1 0.10813 -0.00123 0.01746 -0.01723 -0.00188 0.10624 D2 -3.05669 -0.00015 0.04151 -0.01178 0.02637 -3.03032 D3 -2.94673 -0.00545 0.04418 -0.19282 -0.15350 -3.10023 D4 0.17164 -0.00437 0.06823 -0.18737 -0.12525 0.04639 D5 3.11797 -0.00110 -0.00468 -0.03970 -0.04450 3.07347 D6 -0.05513 -0.00013 -0.01012 -0.01972 -0.02835 -0.08348 D7 -0.10941 0.00302 -0.03609 0.13823 0.10452 -0.00490 D8 3.00067 0.00400 -0.04153 0.15822 0.12066 3.12133 D9 -0.23256 -0.00139 -0.00334 0.08787 0.08257 -0.14999 D10 -2.56375 0.00865 0.00122 0.27561 0.26775 -2.29600 D11 2.99446 -0.00466 0.02590 -0.08943 -0.06463 2.92983 D12 0.66328 0.00538 0.03046 0.09831 0.12055 0.78382 D13 -0.08674 0.00122 -0.01288 0.04367 0.03233 -0.05441 D14 3.08591 0.00025 -0.00964 0.01700 0.00719 3.09310 D15 3.07527 0.00054 -0.03374 0.03854 0.00761 3.08288 D16 -0.03527 -0.00043 -0.03049 0.01187 -0.01753 -0.05280 D17 -0.03373 0.00124 -0.10389 0.16925 0.07230 0.03858 D18 -2.10907 0.00296 -0.06936 0.15124 0.06931 -2.03976 D19 2.25741 -0.00944 -0.05557 0.20180 0.14048 2.39789 D20 3.08560 0.00218 -0.08071 0.17399 0.09951 -3.09808 D21 1.01025 0.00390 -0.04618 0.15598 0.09651 1.10677 D22 -0.90645 -0.00850 -0.03239 0.20654 0.16768 -0.73876 D23 -0.02154 0.00120 -0.00357 0.03016 0.02681 0.00527 D24 -3.13839 0.00001 0.00051 0.00483 0.00450 -3.13388 D25 3.08825 0.00227 -0.00899 0.05058 0.04325 3.13151 D26 -0.02859 0.00108 -0.00492 0.02525 0.02094 -0.00765 D27 0.01152 -0.00074 -0.00034 -0.02960 -0.03053 -0.01900 D28 -3.12408 -0.00055 0.00121 -0.02145 -0.02133 3.13778 D29 3.12203 0.00028 -0.00362 -0.00235 -0.00526 3.11676 D30 -0.01358 0.00047 -0.00208 0.00580 0.00394 -0.00964 D31 0.04245 -0.00021 0.00900 -0.00544 0.00214 0.04459 D32 -3.12371 0.00096 0.00492 0.01970 0.02429 -3.09943 D33 -3.10509 -0.00040 0.00746 -0.01358 -0.00710 -3.11219 D34 0.01193 0.00077 0.00338 0.01156 0.01505 0.02698 D35 1.77530 0.02106 -0.01641 -0.00829 -0.03053 1.74477 D36 -0.04029 -0.01032 -0.00277 -0.04466 -0.05451 -0.09480 D37 0.16531 0.00589 -0.02323 0.01847 -0.00019 0.16513 D38 -2.12596 0.00616 -0.01214 0.06124 0.03707 -2.08888 D39 -2.05150 0.00275 -0.03545 0.09277 0.06310 -1.98840 D40 1.94041 0.00302 -0.02436 0.13554 0.10036 2.04077 D41 -0.01813 0.00690 0.05832 -0.03490 0.02583 0.00770 D42 2.13079 0.00238 0.05695 -0.36614 -0.34623 1.78457 D43 -2.18603 -0.00121 0.05366 -0.04024 0.02921 -2.15682 Item Value Threshold Converged? Maximum Force 0.156890 0.000450 NO RMS Force 0.019780 0.000300 NO Maximum Displacement 0.470604 0.001800 NO RMS Displacement 0.121367 0.001200 NO Predicted change in Energy=-5.251733D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.917153 1.331880 0.237772 2 6 0 4.092093 2.320073 -0.318442 3 1 0 6.891263 0.743272 0.869841 4 6 0 6.293607 1.502305 0.378092 5 6 0 4.733765 3.449218 -0.854068 6 6 0 6.114999 3.604158 -0.773317 7 6 0 6.896148 2.644543 -0.133782 8 1 0 4.150048 4.230584 -1.340931 9 1 0 6.585496 4.487260 -1.200091 10 1 0 7.971626 2.792477 -0.040378 11 16 0 2.421042 -0.040468 0.926805 12 8 0 1.825706 1.258877 0.149051 13 8 0 2.417781 -0.092767 2.386361 14 6 0 4.331538 0.099153 0.770860 15 1 0 4.838740 -0.590278 0.331264 16 1 0 4.754846 -0.144923 1.851211 17 6 0 2.476219 2.349203 -0.428077 18 1 0 2.577942 2.343055 -1.518188 19 1 0 2.267951 3.387259 -0.155725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402363 0.000000 3 H 2.154781 3.425444 0.000000 4 C 1.394045 2.449606 1.084039 0.000000 5 C 2.389324 1.404852 3.866369 2.782409 0.000000 6 C 2.760504 2.438838 3.389281 2.403213 1.392240 7 C 2.403656 2.828799 2.149910 1.389165 2.417067 8 H 3.388693 2.167694 4.956120 3.872131 1.090089 9 H 3.848018 3.419220 4.289004 3.389074 2.150853 10 H 3.397134 3.918068 2.488960 2.157640 3.402520 11 S 2.930645 3.148842 4.538764 4.204521 4.549518 12 O 3.093581 2.545819 5.142495 4.480386 3.776328 13 O 3.590671 3.992628 4.796962 4.647519 5.330087 14 C 1.465177 2.485236 2.641379 2.443935 3.745013 15 H 1.926027 3.074043 2.506246 2.549065 4.211123 16 H 2.193280 3.350051 2.513216 2.692810 4.498537 17 C 2.726987 1.619851 4.874035 3.992443 2.547159 18 H 3.094798 1.931987 5.183312 4.255456 2.512415 19 H 3.376048 2.119637 5.423788 4.477044 2.563545 6 7 8 9 10 6 C 0.000000 7 C 1.392861 0.000000 8 H 2.139072 3.393200 0.000000 9 H 1.087830 2.151540 2.452983 0.000000 10 H 2.154783 1.089615 4.285329 2.477616 0.000000 11 S 5.460681 5.325478 5.135560 6.508970 6.306347 12 O 4.974850 5.263977 4.056310 5.907473 6.337203 13 O 6.109030 5.822351 5.965302 7.156056 6.712592 14 C 4.224959 3.724865 4.643418 5.312294 4.600255 15 H 4.521308 3.861769 5.148907 5.583690 4.625594 16 H 4.774282 4.038130 5.449827 5.841134 4.749116 17 C 3.864560 4.439551 2.678545 4.696110 5.526871 18 H 3.828314 4.544709 2.462865 4.556237 5.610501 19 H 3.902338 4.687464 2.378697 4.576232 5.735763 11 12 13 14 15 11 S 0.000000 12 O 1.627152 0.000000 13 O 1.460497 2.680122 0.000000 14 C 1.921928 2.830336 2.511801 0.000000 15 H 2.549946 3.539908 3.214341 0.962192 0.000000 16 H 2.512385 3.667133 2.398120 1.185715 1.586070 17 C 2.747595 1.394652 3.726620 3.153155 3.846902 18 H 3.418156 2.126260 4.604822 3.653756 4.139580 19 H 3.597864 2.195103 4.312220 3.991064 4.760979 16 17 18 19 16 H 0.000000 17 C 4.075286 0.000000 18 H 4.720359 1.094864 0.000000 19 H 4.763271 1.093211 1.744351 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 0.641193 -0.647739 -0.197015 2 6 0 0.752352 0.741600 -0.042087 3 1 0 1.601983 -2.575483 -0.135650 4 6 0 1.735979 -1.501646 -0.071932 5 6 0 2.049687 1.256547 0.117166 6 6 0 3.159001 0.417942 0.184234 7 6 0 3.003137 -0.964523 0.116720 8 1 0 2.205198 2.332553 0.196674 9 1 0 4.152420 0.844645 0.304302 10 1 0 3.872169 -1.615243 0.209486 11 16 0 -2.251365 -0.179914 -0.251136 12 8 0 -1.718214 1.351498 -0.116406 13 8 0 -2.763237 -0.888986 0.918589 14 6 0 -0.670888 -1.260281 -0.420575 15 1 0 -0.528187 -1.799882 -1.204335 16 1 0 -0.841775 -2.184688 0.302053 17 6 0 -0.422309 1.856629 -0.013802 18 1 0 0.010014 2.294654 -0.919317 19 1 0 -0.087282 2.490804 0.811238 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1806320 0.6942357 0.5523352 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 339.2365955412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003262 0.001045 -0.001988 Ang= 0.45 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) = -0.126922065854E-01 A.U. after 18 cycles NFock= 17 Conv=0.26D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.034602656 0.017721091 0.009288366 2 6 -0.013482702 0.008090113 0.008388748 3 1 0.001888489 -0.001422807 0.001241240 4 6 0.010538742 0.003132961 -0.003850646 5 6 -0.005216378 0.002193337 -0.001061979 6 6 0.000262571 0.006149302 -0.002909728 7 6 0.007540471 0.000514994 0.000085209 8 1 -0.000531197 0.000538891 0.000291708 9 1 0.000159969 0.000953865 -0.000308186 10 1 0.000064884 -0.000392982 0.000248478 11 16 0.044693531 -0.004978500 0.008763324 12 8 -0.011432889 0.019073629 -0.012315496 13 8 -0.010202903 0.002633275 -0.001323970 14 6 -0.033285547 0.027876491 0.057694194 15 1 0.019639827 -0.075057821 -0.042675089 16 1 -0.017364761 0.013579244 -0.018201076 17 6 0.097626974 0.000621546 -0.004327431 18 1 -0.033598914 -0.013611856 -0.015671398 19 1 -0.022697512 -0.007614773 0.016643732 ------------------------------------------------------------------- Cartesian Forces: Max 0.097626974 RMS 0.023277953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083630201 RMS 0.013399726 Search for a local minimum. Step number 15 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 14 DE= 5.33D-03 DEPred=-5.25D-02 R=-1.02D-01 Trust test=-1.02D-01 RLast= 1.11D+00 DXMaxT set to 6.00D-01 ITU= -1 0 0 0 1 0 0 -1 0 0 1 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54434. Iteration 1 RMS(Cart)= 0.06470258 RMS(Int)= 0.00607331 Iteration 2 RMS(Cart)= 0.00586882 RMS(Int)= 0.00210097 Iteration 3 RMS(Cart)= 0.00005332 RMS(Int)= 0.00210046 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00210046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65008 -0.00195 -0.03255 0.00000 -0.03260 2.61749 R2 2.63436 0.01778 -0.01363 0.00000 -0.01367 2.62069 R3 2.76878 0.02719 -0.05585 0.00000 -0.05530 2.71349 R4 2.65479 0.00234 -0.00542 0.00000 -0.00546 2.64933 R5 3.06108 -0.03089 -0.11904 0.00000 -0.11938 2.94170 R6 2.04854 0.00260 0.00274 0.00000 0.00274 2.05127 R7 2.62514 0.00805 -0.00166 0.00000 -0.00164 2.62350 R8 2.63095 0.00297 -0.01065 0.00000 -0.01061 2.62034 R9 2.05997 0.00054 0.00155 0.00000 0.00155 2.06152 R10 2.63213 0.00670 0.00167 0.00000 0.00173 2.63386 R11 2.05570 0.00096 0.00130 0.00000 0.00130 2.05699 R12 2.05907 0.00003 0.00052 0.00000 0.00052 2.05959 R13 3.07487 0.00507 -0.00515 0.00000 -0.00527 3.06961 R14 2.75994 -0.00139 -0.14252 0.00000 -0.14252 2.61742 R15 3.63192 -0.03247 0.04415 0.00000 0.04439 3.67631 R16 2.63551 -0.01141 -0.00085 0.00000 -0.00124 2.63427 R17 1.81828 0.08363 0.16508 0.00000 0.16508 1.98336 R18 2.24068 -0.02558 -0.05157 0.00000 -0.05157 2.18911 R19 2.06899 0.01256 0.01248 0.00000 0.01248 2.08148 R20 2.06587 0.00124 -0.00929 0.00000 -0.00929 2.05658 A1 2.13494 -0.01256 -0.01657 0.00000 -0.01634 2.11860 A2 2.09673 0.00918 0.00035 0.00000 0.00222 2.09895 A3 2.04978 0.00348 0.01542 0.00000 0.01571 2.06549 A4 2.03629 0.01173 0.02251 0.00000 0.02236 2.05866 A5 2.24773 -0.01226 -0.01958 0.00000 -0.01933 2.22840 A6 1.99915 0.00053 -0.00304 0.00000 -0.00306 1.99609 A7 2.09952 -0.00120 -0.00926 0.00000 -0.00922 2.09030 A8 2.08484 0.00359 0.00929 0.00000 0.00924 2.09408 A9 2.09873 -0.00239 -0.00021 0.00000 -0.00018 2.09855 A10 2.11821 -0.00043 -0.00531 0.00000 -0.00533 2.11287 A11 2.09650 -0.00001 -0.00552 0.00000 -0.00547 2.09103 A12 2.06846 0.00044 0.01061 0.00000 0.01065 2.07912 A13 2.10174 -0.00266 -0.01039 0.00000 -0.01033 2.09141 A14 2.09057 0.00106 0.00811 0.00000 0.00808 2.09865 A15 2.09078 0.00160 0.00233 0.00000 0.00230 2.09308 A16 2.08567 0.00044 0.00036 0.00000 0.00042 2.08608 A17 2.10385 -0.00070 0.00034 0.00000 0.00034 2.10418 A18 2.09367 0.00026 -0.00084 0.00000 -0.00084 2.09282 A19 2.10071 -0.00640 0.04240 0.00000 0.04296 2.14367 A20 1.84098 -0.00291 -0.02926 0.00000 -0.02899 1.81199 A21 1.65681 0.01404 -0.00777 0.00000 -0.00937 1.64744 A22 2.28027 0.00441 -0.03782 0.00000 -0.03783 2.24243 A23 2.08054 -0.00728 0.01482 0.00000 0.01440 2.09494 A24 1.94121 -0.00590 -0.05466 0.00000 -0.05667 1.88455 A25 2.10484 -0.01779 -0.18470 0.00000 -0.18583 1.91901 A26 1.65147 0.01049 -0.00984 0.00000 -0.01055 1.64092 A27 2.00779 0.00800 0.06727 0.00000 0.06685 2.07465 A28 1.54540 0.03309 0.20718 0.00000 0.20612 1.75152 A29 1.76222 0.01676 -0.00239 0.00000 -0.00270 1.75952 A30 2.03864 -0.02052 -0.14564 0.00000 -0.13491 1.90373 A31 2.15363 -0.02571 -0.06314 0.00000 -0.06101 2.09263 A32 1.84531 0.01087 -0.01320 0.00000 -0.00499 1.84033 A33 3.59269 0.00459 -0.06450 0.00000 -0.06722 3.52547 A34 3.75631 -0.00730 -0.19455 0.00000 -0.19638 3.55993 A35 4.43426 -0.02696 -0.12902 0.00000 -0.12794 4.30633 A36 4.34643 -0.00320 -0.05847 0.00000 -0.05553 4.29090 D1 0.10624 -0.00160 0.00103 0.00000 0.00154 0.10779 D2 -3.03032 -0.00247 -0.01435 0.00000 -0.01365 -3.04397 D3 -3.10023 0.00044 0.08356 0.00000 0.08522 -3.01501 D4 0.04639 -0.00044 0.06818 0.00000 0.07003 0.11642 D5 3.07347 0.00121 0.02422 0.00000 0.02424 3.09771 D6 -0.08348 0.00158 0.01543 0.00000 0.01509 -0.06839 D7 -0.00490 -0.00099 -0.05689 0.00000 -0.05743 -0.06233 D8 3.12133 -0.00062 -0.06568 0.00000 -0.06658 3.05476 D9 -0.14999 -0.00504 -0.04495 0.00000 -0.04462 -0.19461 D10 -2.29600 0.00427 -0.14575 0.00000 -0.14376 -2.43976 D11 2.92983 -0.00371 0.03518 0.00000 0.03539 2.96521 D12 0.78382 0.00560 -0.06562 0.00000 -0.06376 0.72007 D13 -0.05441 0.00022 -0.01760 0.00000 -0.01793 -0.07234 D14 3.09310 0.00018 -0.00391 0.00000 -0.00385 3.08925 D15 3.08288 0.00092 -0.00414 0.00000 -0.00479 3.07808 D16 -0.05280 0.00089 0.00954 0.00000 0.00929 -0.04352 D17 0.03858 0.00470 -0.03936 0.00000 -0.04083 -0.00225 D18 -2.03976 0.00877 -0.03773 0.00000 -0.03406 -2.07383 D19 2.39789 -0.00920 -0.07647 0.00000 -0.07502 2.32287 D20 -3.09808 0.00381 -0.05416 0.00000 -0.05562 3.12948 D21 1.10677 0.00789 -0.05254 0.00000 -0.04886 1.05791 D22 -0.73876 -0.01009 -0.09128 0.00000 -0.08982 -0.82858 D23 0.00527 0.00013 -0.01459 0.00000 -0.01465 -0.00938 D24 -3.13388 -0.00033 -0.00245 0.00000 -0.00227 -3.13615 D25 3.13151 0.00051 -0.02354 0.00000 -0.02392 3.10759 D26 -0.00765 0.00005 -0.01140 0.00000 -0.01154 -0.01918 D27 -0.01900 0.00011 0.01662 0.00000 0.01675 -0.00226 D28 3.13778 -0.00010 0.01161 0.00000 0.01185 -3.13356 D29 3.11676 0.00014 0.00286 0.00000 0.00271 3.11947 D30 -0.00964 -0.00007 -0.00214 0.00000 -0.00219 -0.01183 D31 0.04459 -0.00068 -0.00117 0.00000 -0.00085 0.04374 D32 -3.09943 -0.00023 -0.01322 0.00000 -0.01315 -3.11257 D33 -3.11219 -0.00048 0.00386 0.00000 0.00408 -3.10811 D34 0.02698 -0.00002 -0.00819 0.00000 -0.00821 0.01876 D35 1.74477 0.01041 0.01662 0.00000 0.01822 1.76298 D36 -0.09480 -0.00217 0.02967 0.00000 0.03173 -0.06307 D37 0.16513 0.00444 0.00010 0.00000 -0.00132 0.16380 D38 -2.08888 -0.00154 -0.02018 0.00000 -0.01759 -2.10648 D39 -1.98840 0.00671 -0.03435 0.00000 -0.03577 -2.02418 D40 2.04077 0.00073 -0.05463 0.00000 -0.05204 1.98873 D41 0.00770 -0.00333 -0.01406 0.00000 -0.01466 -0.00696 D42 1.78457 0.03142 0.18847 0.00000 0.19934 1.98390 D43 -2.15682 -0.01252 -0.01590 0.00000 -0.02031 -2.17713 Item Value Threshold Converged? Maximum Force 0.083630 0.000450 NO RMS Force 0.013400 0.000300 NO Maximum Displacement 0.258843 0.001800 NO RMS Displacement 0.065693 0.001200 NO Predicted change in Energy=-1.475737D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.912776 1.368114 0.305565 2 6 0 4.114679 2.331795 -0.288491 3 1 0 6.877698 0.788229 0.937234 4 6 0 6.282953 1.541883 0.430709 5 6 0 4.746375 3.434307 -0.880884 6 6 0 6.120559 3.600596 -0.799077 7 6 0 6.893003 2.662499 -0.116491 8 1 0 4.150516 4.186331 -1.400012 9 1 0 6.596405 4.465590 -1.257574 10 1 0 7.969784 2.805996 -0.028114 11 16 0 2.400379 -0.033491 0.910536 12 8 0 1.839164 1.285517 0.146458 13 8 0 2.392664 -0.162511 2.289571 14 6 0 4.333643 0.146156 0.788552 15 1 0 4.739072 -0.680617 0.284935 16 1 0 4.840926 -0.116006 1.796465 17 6 0 2.561952 2.345626 -0.398492 18 1 0 2.440968 2.338701 -1.493276 19 1 0 2.344448 3.366169 -0.089354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385114 0.000000 3 H 2.143873 3.394005 0.000000 4 C 1.386810 2.417152 1.085487 0.000000 5 C 2.388411 1.401965 3.853546 2.768143 0.000000 6 C 2.768203 2.427779 3.390787 2.403548 1.386623 7 C 2.403095 2.803219 2.150223 1.388298 2.405825 8 H 3.381180 2.162422 4.944425 3.859007 1.090909 9 H 3.856471 3.413381 4.291770 3.390666 2.151290 10 H 3.394723 3.892878 2.489163 2.157290 3.392986 11 S 2.939834 3.157699 4.552177 4.217394 4.553955 12 O 3.078836 2.542016 5.124397 4.460245 3.758272 13 O 3.553879 3.979107 4.779984 4.636235 5.341240 14 C 1.435915 2.446422 2.628037 2.424028 3.710701 15 H 2.056184 3.129426 2.675204 2.710041 4.276890 16 H 2.104889 3.296393 2.388380 2.587147 4.447681 17 C 2.641514 1.556679 4.778630 3.896078 2.487898 18 H 3.207444 2.062246 5.291116 4.370067 2.624934 19 H 3.277879 2.059927 5.315073 4.371534 2.529905 6 7 8 9 10 6 C 0.000000 7 C 1.393779 0.000000 8 H 2.141327 3.389798 0.000000 9 H 1.088515 2.154339 2.465898 0.000000 10 H 2.155320 1.089889 4.286518 2.480321 0.000000 11 S 5.474404 5.339177 5.119424 6.522964 6.321552 12 O 4.958222 5.244665 4.018537 5.891988 6.318769 13 O 6.131714 5.832912 5.967872 7.188393 6.729633 14 C 4.200808 3.701541 4.598517 5.288122 4.578560 15 H 4.627349 3.997122 5.183881 5.684405 4.763608 16 H 4.710353 3.948482 5.404095 5.779264 4.653702 17 C 3.794614 4.351774 2.629595 4.637789 5.440015 18 H 3.951415 4.671295 2.518926 4.674064 5.738716 19 H 3.849373 4.602743 2.377472 4.544514 5.653490 11 12 13 14 15 11 S 0.000000 12 O 1.624365 0.000000 13 O 1.385079 2.645011 0.000000 14 C 1.945421 2.816533 2.473000 0.000000 15 H 2.505920 3.506327 3.129318 1.049550 0.000000 16 H 2.597681 3.700996 2.497859 1.158428 1.616751 17 C 2.720268 1.393996 3.680366 3.063598 3.790128 18 H 3.377462 2.039630 4.535231 3.687304 4.190416 19 H 3.544093 2.154073 4.255959 3.885370 4.717074 16 17 18 19 16 H 0.000000 17 C 4.008889 0.000000 18 H 4.754764 1.101470 0.000000 19 H 4.681267 1.088293 1.742413 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 0.630916 -0.655658 -0.131427 2 6 0 0.760362 0.718598 -0.016501 3 1 0 1.592847 -2.571030 -0.084229 4 6 0 1.729888 -1.495546 -0.030975 5 6 0 2.053949 1.251586 0.073282 6 6 0 3.165646 0.425016 0.133599 7 6 0 3.002762 -0.958971 0.107766 8 1 0 2.193267 2.332744 0.115340 9 1 0 4.163524 0.852996 0.210648 10 1 0 3.873535 -1.610152 0.182435 11 16 0 -2.264556 -0.158993 -0.241824 12 8 0 -1.699619 1.355687 -0.083231 13 8 0 -2.786083 -0.880707 0.819111 14 6 0 -0.655172 -1.242859 -0.382470 15 1 0 -0.653107 -1.764403 -1.293263 16 1 0 -0.741640 -2.202618 0.260447 17 6 0 -0.376046 1.782008 0.014895 18 1 0 -0.120422 2.371404 -0.879815 19 1 0 -0.063331 2.390074 0.861563 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2675524 0.6954094 0.5537230 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6121213798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001399 0.000580 -0.000519 Ang= 0.18 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001910 -0.000476 0.001469 Ang= -0.28 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) = -0.342777683334E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-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 -0.021727278 0.009398693 -0.002643486 2 6 -0.019565064 0.009980082 -0.006322090 3 1 0.002590595 -0.000757570 0.001399985 4 6 0.023056572 0.002740686 -0.000271532 5 6 -0.005399611 0.008423335 -0.002300904 6 6 0.004235133 0.007156734 -0.003313257 7 6 0.009290983 0.000242213 0.000559904 8 1 0.000244541 0.000553732 -0.000341922 9 1 -0.000041752 0.000392100 -0.000310591 10 1 -0.000120299 -0.000351880 0.000429451 11 16 0.050233251 0.002921887 -0.056719729 12 8 -0.008944834 0.010880573 -0.003297847 13 8 -0.016177327 -0.005829520 0.074847397 14 6 -0.017642397 -0.025426432 0.032723328 15 1 0.001075388 -0.025594437 -0.021458270 16 1 -0.022026834 0.006789479 -0.006626605 17 6 0.060113476 0.005964133 -0.015546419 18 1 -0.015892060 -0.007249206 -0.007557926 19 1 -0.023302483 -0.000234604 0.016750516 ------------------------------------------------------------------- Cartesian Forces: Max 0.074847397 RMS 0.019896592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075153929 RMS 0.012533117 Search for a local minimum. Step number 16 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 16 ITU= 0 -1 0 0 0 1 0 0 -1 0 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.09874 -0.00623 0.00491 0.00785 0.01171 Eigenvalues --- 0.01495 0.02149 0.02301 0.02387 0.02436 Eigenvalues --- 0.02751 0.02919 0.03313 0.04439 0.08039 Eigenvalues --- 0.08837 0.09594 0.10025 0.10377 0.11005 Eigenvalues --- 0.11037 0.11241 0.11399 0.15144 0.15990 Eigenvalues --- 0.17969 0.19370 0.21811 0.22243 0.24478 Eigenvalues --- 0.25480 0.25778 0.25952 0.27168 0.27582 Eigenvalues --- 0.28065 0.30648 0.34505 0.35940 0.37139 Eigenvalues --- 0.44645 0.47142 0.50321 0.54990 0.56084 Eigenvalues --- 0.59452 0.62117 0.68003 0.71583 0.84393 Eigenvalues --- 1.84680 RFO step: Lambda=-1.55616281D-01 EMin=-9.87407292D-02 Quartic linear search produced a step of 0.00332. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.574 Iteration 1 RMS(Cart)= 0.08745915 RMS(Int)= 0.01360685 Iteration 2 RMS(Cart)= 0.01147374 RMS(Int)= 0.00401560 Iteration 3 RMS(Cart)= 0.00012968 RMS(Int)= 0.00401444 Iteration 4 RMS(Cart)= 0.00000219 RMS(Int)= 0.00401444 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00401444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61749 0.01925 0.00009 0.11658 0.11644 2.73393 R2 2.62069 0.03023 0.00004 0.09205 0.09229 2.71298 R3 2.71349 0.04179 0.00016 0.14879 0.14933 2.86282 R4 2.64933 0.01021 0.00001 0.02947 0.02935 2.67868 R5 2.94170 -0.01486 0.00033 -0.05681 -0.05726 2.88444 R6 2.05127 0.00260 -0.00001 0.00315 0.00314 2.05442 R7 2.62350 0.00866 0.00000 0.01510 0.01525 2.63875 R8 2.62034 0.00938 0.00003 0.02875 0.02858 2.64892 R9 2.06152 0.00041 0.00000 -0.00519 -0.00519 2.05633 R10 2.63386 0.00969 0.00000 0.02395 0.02389 2.65775 R11 2.05699 0.00042 0.00000 -0.00222 -0.00222 2.05478 R12 2.05959 -0.00013 0.00000 -0.00323 -0.00323 2.05636 R13 3.06961 0.01092 0.00001 0.00128 0.00130 3.07091 R14 2.61742 0.07515 0.00040 0.32213 0.32252 2.93994 R15 3.67631 -0.03062 -0.00012 0.03964 0.04047 3.71678 R16 2.63427 0.00233 0.00000 0.05532 0.05471 2.68898 R17 1.98336 0.03087 -0.00046 0.11432 0.11386 2.09722 R18 2.18911 -0.01695 0.00014 -0.04729 -0.04714 2.14197 R19 2.08148 0.00930 -0.00003 0.05419 0.05415 2.13563 R20 2.05658 0.00920 0.00003 0.08681 0.08683 2.14341 A1 2.11860 -0.01157 0.00005 -0.04409 -0.04391 2.07469 A2 2.09895 0.00667 0.00001 0.06658 0.06622 2.16517 A3 2.06549 0.00492 -0.00004 -0.02241 -0.02223 2.04326 A4 2.05866 0.00591 -0.00006 0.01434 0.01479 2.07345 A5 2.22840 -0.01162 0.00006 -0.02125 -0.02271 2.20569 A6 1.99609 0.00571 0.00001 0.00683 0.00778 2.00388 A7 2.09030 0.00052 0.00003 0.00439 0.00434 2.09464 A8 2.09408 0.00198 -0.00003 0.00761 0.00769 2.10177 A9 2.09855 -0.00249 0.00000 -0.01179 -0.01186 2.08669 A10 2.11287 0.00018 0.00001 -0.00219 -0.00272 2.11015 A11 2.09103 0.00049 0.00002 0.00565 0.00593 2.09695 A12 2.07912 -0.00066 -0.00003 -0.00335 -0.00311 2.07601 A13 2.09141 0.00138 0.00003 0.01127 0.01083 2.10224 A14 2.09865 -0.00096 -0.00002 -0.00676 -0.00655 2.09209 A15 2.09308 -0.00042 -0.00001 -0.00448 -0.00425 2.08883 A16 2.08608 0.00224 0.00000 0.01598 0.01583 2.10191 A17 2.10418 -0.00165 0.00000 -0.01134 -0.01127 2.09291 A18 2.09282 -0.00058 0.00000 -0.00455 -0.00449 2.08834 A19 2.14367 -0.00642 -0.00012 -0.02986 -0.03215 2.11152 A20 1.81199 -0.00179 0.00008 0.04158 0.04293 1.85492 A21 1.64744 0.02124 0.00002 0.03903 0.03995 1.68738 A22 2.24243 0.01168 0.00011 0.03243 0.03078 2.27321 A23 2.09494 -0.00555 -0.00004 -0.10439 -0.10371 1.99123 A24 1.88455 0.00466 0.00015 0.02955 0.02995 1.91450 A25 1.91901 -0.00448 0.00051 -0.08412 -0.08396 1.83505 A26 1.64092 0.00560 0.00003 0.02124 0.02265 1.66357 A27 2.07465 -0.00001 -0.00019 -0.01330 -0.01333 2.06132 A28 1.75152 0.01439 -0.00058 0.21489 0.20893 1.96045 A29 1.75952 0.02211 0.00001 0.13625 0.12865 1.88818 A30 1.90373 -0.01035 0.00044 -0.14351 -0.14635 1.75739 A31 2.09263 -0.02371 0.00018 -0.15741 -0.15688 1.93575 A32 1.84033 0.00496 0.00006 0.03771 0.00768 1.84800 A33 3.52547 0.01026 0.00017 0.05079 0.05260 3.57807 A34 3.55993 0.00111 0.00053 -0.06288 -0.06131 3.49862 A35 4.30633 -0.01253 0.00036 -0.14973 -0.14809 4.15824 A36 4.29090 0.00546 0.00017 -0.03936 -0.03879 4.25211 D1 0.10779 -0.00150 0.00000 -0.03506 -0.03547 0.07232 D2 -3.04397 -0.00132 0.00004 -0.04559 -0.04602 -3.08999 D3 -3.01501 -0.00285 -0.00023 -0.03998 -0.04111 -3.05612 D4 0.11642 -0.00267 -0.00018 -0.05051 -0.05166 0.06476 D5 3.09771 -0.00004 -0.00007 0.01361 0.01335 3.11106 D6 -0.06839 0.00074 -0.00004 0.02338 0.02362 -0.04477 D7 -0.06233 0.00131 0.00016 0.01938 0.01955 -0.04277 D8 3.05476 0.00209 0.00018 0.02915 0.02983 3.08458 D9 -0.19461 -0.00286 0.00013 0.02833 0.02794 -0.16667 D10 -2.43976 0.00638 0.00041 0.02334 0.02256 -2.41720 D11 2.96521 -0.00399 -0.00010 0.02383 0.02264 2.98786 D12 0.72007 0.00525 0.00019 0.01884 0.01727 0.73733 D13 -0.07234 0.00082 0.00005 0.02108 0.02184 -0.05050 D14 3.08925 0.00021 0.00001 0.01456 0.01481 3.10406 D15 3.07808 0.00076 0.00001 0.03040 0.03138 3.10947 D16 -0.04352 0.00015 -0.00003 0.02388 0.02435 -0.01916 D17 -0.00225 0.00261 0.00010 0.03754 0.03706 0.03481 D18 -2.07383 0.00509 0.00012 0.06725 0.07481 -1.99902 D19 2.32287 -0.00950 0.00022 -0.06301 -0.07212 2.25075 D20 3.12948 0.00280 0.00015 0.02737 0.02691 -3.12679 D21 1.05791 0.00527 0.00016 0.05708 0.06466 1.12257 D22 -0.82858 -0.00931 0.00026 -0.07318 -0.08226 -0.91084 D23 -0.00938 0.00073 0.00004 0.00344 0.00299 -0.00639 D24 -3.13615 -0.00020 0.00001 -0.00377 -0.00423 -3.14038 D25 3.10759 0.00156 0.00006 0.01348 0.01345 3.12103 D26 -0.01918 0.00063 0.00003 0.00628 0.00623 -0.01296 D27 -0.00226 -0.00041 -0.00005 0.00149 0.00161 -0.00065 D28 -3.13356 -0.00041 -0.00003 -0.00162 -0.00192 -3.13549 D29 3.11947 0.00021 -0.00001 0.00807 0.00866 3.12813 D30 -0.01183 0.00021 0.00001 0.00496 0.00512 -0.00671 D31 0.04374 -0.00050 0.00000 -0.01333 -0.01383 0.02991 D32 -3.11257 0.00041 0.00004 -0.00623 -0.00669 -3.11927 D33 -3.10811 -0.00050 -0.00001 -0.01024 -0.01032 -3.11843 D34 0.01876 0.00041 0.00002 -0.00315 -0.00318 0.01558 D35 1.76298 0.01555 -0.00004 0.02533 0.02363 1.78661 D36 -0.06307 -0.00725 -0.00008 -0.04173 -0.04334 -0.10641 D37 0.16380 0.00514 -0.00001 0.00820 0.00916 0.17296 D38 -2.10648 0.00210 0.00006 0.00848 0.00715 -2.09932 D39 -2.02418 0.00489 0.00009 0.01491 0.01481 -2.00937 D40 1.98873 0.00185 0.00016 0.01519 0.01280 2.00154 D41 -0.00696 0.00286 0.00004 0.01731 0.01711 0.01015 D42 1.98390 0.01373 -0.00049 0.17991 0.16639 2.15029 D43 -2.17713 -0.00662 0.00003 -0.01497 -0.00567 -2.18280 Item Value Threshold Converged? Maximum Force 0.075154 0.000450 NO RMS Force 0.012533 0.000300 NO Maximum Displacement 0.403397 0.001800 NO RMS Displacement 0.091009 0.001200 NO Predicted change in Energy=-8.030122D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.922903 1.346050 0.298416 2 6 0 4.117816 2.374118 -0.324439 3 1 0 6.959375 0.798512 0.896236 4 6 0 6.340468 1.545985 0.406200 5 6 0 4.766217 3.502534 -0.886172 6 6 0 6.156184 3.656168 -0.789793 7 6 0 6.936102 2.689350 -0.130247 8 1 0 4.185061 4.271753 -1.390806 9 1 0 6.635507 4.531301 -1.221882 10 1 0 8.011505 2.831974 -0.044827 11 16 0 2.402450 -0.026107 0.898662 12 8 0 1.874847 1.277114 0.083767 13 8 0 2.271089 -0.109979 2.446586 14 6 0 4.367116 0.044664 0.839277 15 1 0 4.675853 -0.894085 0.334208 16 1 0 4.862853 -0.200485 1.828682 17 6 0 2.598563 2.369130 -0.471672 18 1 0 2.272141 2.309167 -1.551969 19 1 0 2.201915 3.357717 -0.081966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446733 0.000000 3 H 2.191895 3.470884 0.000000 4 C 1.435647 2.481899 1.087151 0.000000 5 C 2.465405 1.417495 3.911350 2.824284 0.000000 6 C 2.835812 2.452581 3.413797 2.432536 1.401750 7 C 2.457880 2.842502 2.151622 1.396365 2.437436 8 H 3.457978 2.177769 4.999078 3.912137 1.088161 9 H 3.923028 3.434765 4.304072 3.413182 2.159933 10 H 3.444597 3.930475 2.475389 2.156283 3.418978 11 S 2.931858 3.193671 4.630935 4.268721 4.606987 12 O 3.056382 2.530012 5.171227 4.485313 3.775353 13 O 3.710360 4.154482 5.020853 4.844094 5.512095 14 C 1.514938 2.615863 2.700247 2.517070 3.885013 15 H 2.254001 3.380292 2.897453 2.954670 4.563744 16 H 2.176486 3.437963 2.502569 2.693875 4.592616 17 C 2.653730 1.526379 4.832669 3.930659 2.480955 18 H 3.373138 2.217558 5.499632 4.579100 2.843910 19 H 3.405183 2.167242 5.489976 4.544040 2.691350 6 7 8 9 10 6 C 0.000000 7 C 1.406418 0.000000 8 H 2.150694 3.414855 0.000000 9 H 1.087340 2.162131 2.469936 0.000000 10 H 2.162519 1.088178 4.304218 2.483253 0.000000 11 S 5.522730 5.383898 5.185649 6.571563 6.365556 12 O 4.975224 5.258946 4.059472 5.912557 6.331880 13 O 6.304918 6.019855 6.130941 7.351686 6.914811 14 C 4.347137 3.812352 4.782749 5.433589 4.672506 15 H 4.915238 4.262095 5.468311 5.974653 5.015353 16 H 4.837654 4.060408 5.552064 5.902377 4.756034 17 C 3.796622 4.362724 2.642302 4.640551 5.449437 18 H 4.181042 4.890641 2.745356 4.907729 5.956938 19 H 4.028193 4.781378 2.545858 4.725828 5.833449 11 12 13 14 15 11 S 0.000000 12 O 1.625055 0.000000 13 O 1.555751 2.768384 0.000000 14 C 1.966837 2.881169 2.645881 0.000000 15 H 2.498070 3.552810 3.295429 1.109803 0.000000 16 H 2.636082 3.762474 2.665940 1.133480 1.658163 17 C 2.766484 1.422946 3.843104 3.201485 3.951347 18 H 3.387635 1.974489 4.673405 3.903198 4.426773 19 H 3.528754 2.112664 4.292235 4.063632 4.936739 16 17 18 19 16 H 0.000000 17 C 4.125719 0.000000 18 H 4.943576 1.130128 0.000000 19 H 4.836525 1.134242 1.807014 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 0.613752 -0.676684 -0.156313 2 6 0 0.791704 0.752517 -0.019367 3 1 0 1.647152 -2.609497 -0.129417 4 6 0 1.763362 -1.530950 -0.057787 5 6 0 2.105324 1.267010 0.118445 6 6 0 3.211585 0.408586 0.183222 7 6 0 3.037261 -0.985224 0.113099 8 1 0 2.267180 2.340829 0.187798 9 1 0 4.211387 0.821222 0.294733 10 1 0 3.903061 -1.640400 0.185660 11 16 0 -2.265882 -0.136563 -0.264791 12 8 0 -1.659301 1.366508 -0.148000 13 8 0 -2.920449 -0.833585 0.962427 14 6 0 -0.720975 -1.344293 -0.416768 15 1 0 -0.853611 -1.863742 -1.388490 16 1 0 -0.809583 -2.280661 0.215799 17 6 0 -0.311424 1.807409 -0.031349 18 1 0 -0.237815 2.495409 -0.924896 19 1 0 -0.179181 2.468247 0.880962 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1316070 0.6690044 0.5354348 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 335.1582401857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.004018 0.001159 0.005468 Ang= 0.79 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) = -0.430739052383E-01 A.U. after 18 cycles NFock= 17 Conv=0.44D-08 -V/T= 0.9987 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 -0.010294575 0.004567083 -0.007836632 2 6 0.012608950 -0.020646402 0.006772397 3 1 -0.001855650 -0.000276378 0.000129915 4 6 -0.026147227 0.002392581 -0.006652202 5 6 0.005300823 -0.011024563 0.009487000 6 6 -0.004953885 -0.006399876 0.003347290 7 6 -0.008174869 0.000295760 -0.001694573 8 1 -0.000647468 -0.000468013 0.000227349 9 1 -0.000098512 0.000158636 -0.000157920 10 1 0.000266388 0.000010418 0.000047611 11 16 0.043509911 -0.008849549 0.079907010 12 8 0.000891717 0.006869428 0.000642368 13 8 0.001210754 0.008979917 -0.072164948 14 6 -0.013401061 0.012402414 -0.004533344 15 1 -0.002867688 0.010933944 -0.008651399 16 1 -0.017690647 0.009358569 -0.004055636 17 6 0.016843867 0.007185211 -0.004200528 18 1 0.006225640 0.000513894 0.006015832 19 1 -0.000726469 -0.016003073 0.003370410 ------------------------------------------------------------------- Cartesian Forces: Max 0.079907010 RMS 0.017425590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072388268 RMS 0.011885305 Search for a local minimum. Step number 17 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -8.80D-03 DEPred=-8.03D-02 R= 1.10D-01 Trust test= 1.10D-01 RLast= 6.51D-01 DXMaxT set to 6.00D-01 ITU= 0 0 -1 0 0 0 1 0 0 -1 0 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00715 0.00497 0.00785 0.01171 0.01480 Eigenvalues --- 0.02159 0.02369 0.02426 0.02437 0.02752 Eigenvalues --- 0.02914 0.03313 0.04426 0.07912 0.09056 Eigenvalues --- 0.09605 0.09794 0.10400 0.11007 0.11107 Eigenvalues --- 0.11238 0.11565 0.15106 0.15443 0.16078 Eigenvalues --- 0.18002 0.19350 0.22137 0.22885 0.24739 Eigenvalues --- 0.25709 0.25947 0.27090 0.27423 0.27582 Eigenvalues --- 0.29447 0.31715 0.35704 0.37252 0.43997 Eigenvalues --- 0.46060 0.50491 0.52768 0.55557 0.57990 Eigenvalues --- 0.59489 0.62880 0.68687 0.71987 0.87644 Eigenvalues --- 1.86002 RFO step: Lambda=-1.38441733D-02 EMin=-7.15306321D-03 Quartic linear search produced a step of -0.43386. Iteration 1 RMS(Cart)= 0.14538773 RMS(Int)= 0.02991447 Iteration 2 RMS(Cart)= 0.03473903 RMS(Int)= 0.00498482 Iteration 3 RMS(Cart)= 0.00106275 RMS(Int)= 0.00489284 Iteration 4 RMS(Cart)= 0.00000564 RMS(Int)= 0.00489284 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00489284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73393 -0.04346 -0.05052 -0.07680 -0.13161 2.60231 R2 2.71298 -0.02865 -0.04004 0.01710 -0.02490 2.68808 R3 2.86282 -0.03314 -0.06479 0.08708 0.02073 2.88354 R4 2.67868 -0.01447 -0.01273 0.02594 0.01175 2.69043 R5 2.88444 -0.02241 0.02484 -0.05930 -0.03468 2.84976 R6 2.05442 -0.00081 -0.00136 0.01024 0.00888 2.06329 R7 2.63875 -0.00777 -0.00661 -0.01244 -0.01783 2.62092 R8 2.64892 -0.01278 -0.01240 -0.01498 -0.02568 2.62325 R9 2.05633 -0.00009 0.00225 0.00627 0.00852 2.06484 R10 2.65775 -0.01244 -0.01036 0.00628 -0.00079 2.65695 R11 2.05478 0.00015 0.00096 -0.00110 -0.00014 2.05464 R12 2.05636 0.00027 0.00140 -0.00174 -0.00033 2.05602 R13 3.07091 -0.00320 -0.00057 0.03922 0.04034 3.11125 R14 2.93994 -0.07239 -0.13993 -0.00900 -0.14893 2.79101 R15 3.71678 -0.04550 -0.01756 -0.12305 -0.14059 3.57619 R16 2.68898 -0.00747 -0.02374 0.03786 0.01552 2.70450 R17 2.09722 -0.00611 -0.04940 -0.02148 -0.07088 2.02635 R18 2.14197 -0.01330 0.02045 -0.03548 -0.01503 2.12694 R19 2.13563 -0.00758 -0.02350 0.01166 -0.01184 2.12379 R20 2.14341 -0.01254 -0.03767 -0.00023 -0.03790 2.10551 A1 2.07469 0.00285 0.01905 -0.02145 -0.00257 2.07212 A2 2.16517 0.00390 -0.02873 0.02863 -0.01514 2.15003 A3 2.04326 -0.00672 0.00964 -0.00774 0.01573 2.05899 A4 2.07345 0.00437 -0.00642 -0.00736 -0.01647 2.05698 A5 2.20569 -0.00295 0.00985 -0.01633 -0.01853 2.18716 A6 2.00388 -0.00141 -0.00338 0.02552 0.03152 2.03539 A7 2.09464 -0.00333 -0.00188 -0.02917 -0.02828 2.06636 A8 2.10177 0.00318 -0.00334 0.03715 0.02796 2.12974 A9 2.08669 0.00015 0.00515 -0.00837 -0.00071 2.08597 A10 2.11015 0.00041 0.00118 0.02818 0.02457 2.13472 A11 2.09695 -0.00105 -0.00257 -0.02509 -0.02552 2.07143 A12 2.07601 0.00064 0.00135 -0.00348 -0.00015 2.07585 A13 2.10224 -0.00638 -0.00470 -0.02326 -0.02768 2.07456 A14 2.09209 0.00300 0.00284 0.01080 0.01345 2.10554 A15 2.08883 0.00338 0.00184 0.01236 0.01396 2.10279 A16 2.10191 -0.00437 -0.00687 -0.02301 -0.03016 2.07176 A17 2.09291 0.00215 0.00489 0.01079 0.01583 2.10875 A18 2.08834 0.00223 0.00195 0.01219 0.01423 2.10257 A19 2.11152 -0.00458 0.01395 -0.07759 -0.06546 2.04606 A20 1.85492 -0.00913 -0.01862 0.02742 -0.00382 1.85110 A21 1.68738 0.00987 -0.01733 0.05800 0.04627 1.73366 A22 2.27321 -0.00605 -0.01335 -0.02371 -0.04724 2.22597 A23 1.99123 0.01195 0.04500 -0.03660 0.00029 1.99152 A24 1.91450 -0.00115 -0.01299 0.00225 -0.00234 1.91217 A25 1.83505 -0.00157 0.03643 0.10120 0.14113 1.97618 A26 1.66357 0.00762 -0.00983 0.12426 0.11252 1.77609 A27 2.06132 0.00214 0.00578 0.01045 0.00278 2.06410 A28 1.96045 -0.00484 -0.09065 -0.00462 -0.09101 1.86944 A29 1.88818 0.00557 -0.05582 0.05440 0.00593 1.89411 A30 1.75739 0.00306 0.06349 0.02546 0.09724 1.85463 A31 1.93575 -0.00931 0.06806 -0.09925 -0.02895 1.90679 A32 1.84800 0.00299 -0.00333 0.00882 0.01687 1.86488 A33 3.57807 0.00646 -0.02282 0.12651 0.11019 3.68825 A34 3.49862 0.00605 0.02660 0.22546 0.25365 3.75227 A35 4.15824 0.00445 0.06425 0.02113 0.07967 4.23791 A36 4.25211 0.01055 0.01683 0.03805 0.04042 4.29253 D1 0.07232 -0.00083 0.01539 0.16746 0.18199 0.25431 D2 -3.08999 0.00029 0.01997 0.28101 0.29781 -2.79217 D3 -3.05612 -0.00301 0.01783 0.22025 0.23898 -2.81713 D4 0.06476 -0.00189 0.02241 0.33381 0.35481 0.41957 D5 3.11106 -0.00053 -0.00579 -0.09135 -0.09811 3.01295 D6 -0.04477 0.00012 -0.01025 -0.12322 -0.13494 -0.17970 D7 -0.04277 0.00156 -0.00848 -0.14018 -0.15233 -0.19511 D8 3.08458 0.00222 -0.01294 -0.17206 -0.18916 2.89542 D9 -0.16667 -0.00089 -0.01212 -0.25908 -0.27229 -0.43897 D10 -2.41720 0.00681 -0.00979 -0.09519 -0.10680 -2.52399 D11 2.98786 -0.00309 -0.00982 -0.20705 -0.21558 2.77228 D12 0.73733 0.00461 -0.00749 -0.04316 -0.05008 0.68725 D13 -0.05050 0.00102 -0.00948 -0.10631 -0.11734 -0.16784 D14 3.10406 0.00051 -0.00643 -0.07008 -0.07753 3.02653 D15 3.10947 0.00005 -0.01362 -0.20660 -0.22250 2.88696 D16 -0.01916 -0.00046 -0.01057 -0.17037 -0.18269 -0.20185 D17 0.03481 0.00062 -0.01608 -0.07072 -0.08265 -0.04784 D18 -1.99902 -0.00117 -0.03246 -0.10887 -0.14112 -2.14014 D19 2.25075 -0.00553 0.03129 -0.15088 -0.11526 2.13549 D20 -3.12679 0.00177 -0.01168 0.03859 0.03141 -3.09538 D21 1.12257 -0.00002 -0.02805 0.00045 -0.02706 1.09551 D22 -0.91084 -0.00438 0.03569 -0.04156 -0.00121 -0.91205 D23 -0.00639 0.00044 -0.00130 0.01061 0.00754 0.00115 D24 -3.14038 -0.00023 0.00184 0.01521 0.01614 -3.12424 D25 3.12103 0.00106 -0.00583 -0.02129 -0.02991 3.09112 D26 -0.01296 0.00039 -0.00270 -0.01669 -0.02131 -0.03427 D27 -0.00065 -0.00049 -0.00070 -0.00723 -0.00824 -0.00889 D28 -3.13549 -0.00052 0.00084 0.01032 0.01075 -3.12474 D29 3.12813 0.00000 -0.00376 -0.04319 -0.04833 3.07980 D30 -0.00671 -0.00002 -0.00222 -0.02564 -0.02934 -0.03605 D31 0.02991 -0.00060 0.00600 0.05566 0.06106 0.09097 D32 -3.11927 0.00007 0.00290 0.05107 0.05250 -3.06677 D33 -3.11843 -0.00057 0.00448 0.03814 0.04210 -3.07633 D34 0.01558 0.00009 0.00138 0.03354 0.03354 0.04913 D35 1.78661 0.00209 -0.01025 0.32357 0.30717 2.09379 D36 -0.10641 -0.00148 0.01880 0.26919 0.28471 0.17831 D37 0.17296 0.00133 -0.00397 -0.01126 -0.02269 0.15026 D38 -2.09932 0.00299 -0.00310 0.02948 0.01879 -2.08053 D39 -2.00937 0.00520 -0.00642 0.03896 0.03042 -1.97895 D40 2.00154 0.00686 -0.00556 0.07970 0.07190 2.07343 D41 0.01015 0.00146 -0.00742 -0.26085 -0.26660 -0.25645 D42 2.15029 -0.00115 -0.07219 -0.24157 -0.30678 1.84351 D43 -2.18280 0.00040 0.00246 -0.25453 -0.25076 -2.43356 Item Value Threshold Converged? Maximum Force 0.072388 0.000450 NO RMS Force 0.011885 0.000300 NO Maximum Displacement 0.570918 0.001800 NO RMS Displacement 0.175756 0.001200 NO Predicted change in Energy=-1.946596D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.874913 1.382795 0.292310 2 6 0 4.121124 2.328956 -0.365675 3 1 0 6.810454 0.960210 1.168520 4 6 0 6.248432 1.655747 0.542029 5 6 0 4.809593 3.379403 -1.036148 6 6 0 6.173761 3.587341 -0.885148 7 6 0 6.899540 2.737425 -0.032082 8 1 0 4.233903 4.074208 -1.652389 9 1 0 6.669322 4.407899 -1.398232 10 1 0 7.955034 2.918703 0.159792 11 16 0 2.454679 -0.040260 0.913479 12 8 0 1.890619 1.408651 0.372057 13 8 0 2.392383 -0.288919 2.368003 14 6 0 4.333293 0.013245 0.691518 15 1 0 4.703032 -0.747196 0.032091 16 1 0 4.783037 -0.297667 1.675326 17 6 0 2.615748 2.415070 -0.341752 18 1 0 2.264388 2.359645 -1.407839 19 1 0 2.324709 3.419627 0.042401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377085 0.000000 3 H 2.166250 3.385220 0.000000 4 C 1.422469 2.408854 1.091848 0.000000 5 C 2.399065 1.423714 3.836210 2.744429 0.000000 6 C 2.816636 2.463068 3.394812 2.402804 1.388163 7 C 2.457512 2.828025 2.146597 1.386929 2.405860 8 H 3.381783 2.171234 4.928806 3.837024 1.092669 9 H 3.902446 3.446954 4.300545 3.393538 2.155807 10 H 3.444375 3.914433 2.482598 2.157233 3.396516 11 S 2.875495 3.166459 4.476468 4.172167 4.587021 12 O 2.985471 2.523165 5.004021 4.368121 3.793061 13 O 3.642264 4.161106 4.745360 4.688819 5.557673 14 C 1.525905 2.554445 2.694550 2.527433 3.813490 15 H 2.152700 3.155875 2.940737 2.902143 4.263954 16 H 2.178331 3.391602 2.439165 2.692131 4.568768 17 C 2.563485 1.508027 4.689680 3.814975 2.495011 18 H 3.264902 2.129440 5.409507 4.491110 2.766970 19 H 3.273329 2.140840 5.238204 4.330878 2.709157 6 7 8 9 10 6 C 0.000000 7 C 1.405999 0.000000 8 H 2.142137 3.393818 0.000000 9 H 1.087267 2.170218 2.471278 0.000000 10 H 2.170693 1.088001 4.297209 2.509621 0.000000 11 S 5.497829 5.326013 5.165091 6.549301 6.291058 12 O 4.967148 5.197909 4.085897 5.913156 6.253194 13 O 6.317215 5.935792 6.212215 7.384905 6.790296 14 C 4.318259 3.811873 4.689904 5.397876 4.673481 15 H 4.668253 4.119630 5.128693 5.699747 4.902106 16 H 4.856277 4.075121 5.521641 5.928505 4.764813 17 C 3.785361 4.307050 2.662505 4.638855 5.386387 18 H 4.130816 4.849748 2.622693 4.857868 5.929036 19 H 3.962787 4.626016 2.635491 4.682710 5.653783 11 12 13 14 15 11 S 0.000000 12 O 1.646404 0.000000 13 O 1.476939 2.667828 0.000000 14 C 1.892438 2.831231 2.582448 0.000000 15 H 2.516286 3.559904 3.317469 1.072297 0.000000 16 H 2.463315 3.602237 2.488997 1.125528 1.705490 17 C 2.762281 1.431158 3.834608 3.128318 3.807419 18 H 3.344290 2.052346 4.613919 3.767394 4.203908 19 H 3.570222 2.083538 4.377934 4.007393 4.797805 16 17 18 19 16 H 0.000000 17 C 4.015556 0.000000 18 H 4.786523 1.123862 0.000000 19 H 4.746377 1.114187 1.797331 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 0.584735 -0.616984 -0.139187 2 6 0 0.801826 0.741866 -0.086620 3 1 0 1.469896 -2.563935 0.205065 4 6 0 1.672583 -1.493883 0.127369 5 6 0 2.149617 1.200569 -0.083013 6 6 0 3.226684 0.337649 0.066291 7 6 0 2.977848 -1.036413 0.230208 8 1 0 2.338264 2.274629 -0.151806 9 1 0 4.244643 0.719357 0.080708 10 1 0 3.797311 -1.726823 0.418782 11 16 0 -2.242154 -0.109079 -0.277767 12 8 0 -1.633227 1.361257 0.144093 13 8 0 -2.930880 -0.882672 0.775115 14 6 0 -0.746614 -1.234594 -0.556865 15 1 0 -0.688354 -1.620553 -1.555595 16 1 0 -0.931685 -2.170483 0.040358 17 6 0 -0.269023 1.789770 0.084616 18 1 0 -0.195488 2.484613 -0.795641 19 1 0 -0.033210 2.391897 0.991946 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2434077 0.6796883 0.5462247 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 338.1121756736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 -0.010357 0.000820 0.007785 Ang= -1.49 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) = -0.557320890675E-01 A.U. after 18 cycles NFock= 17 Conv=0.62D-08 -V/T= 0.9984 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 0.003810201 -0.032396294 0.014579996 2 6 -0.004138188 0.015450568 -0.005119027 3 1 -0.000531545 0.000724752 -0.000056493 4 6 0.000008927 -0.010809883 -0.002279010 5 6 -0.007077473 0.005034368 0.003671016 6 6 -0.003407307 -0.001628448 0.000553118 7 6 -0.002965208 -0.001531475 0.000252171 8 1 0.000202970 -0.001066129 0.000296645 9 1 0.000188259 -0.000301054 -0.000305084 10 1 -0.000254437 0.000171585 0.000229973 11 16 0.025227920 -0.014365399 0.014155677 12 8 0.003848859 0.015993953 -0.007374462 13 8 -0.003006213 0.007809874 -0.014647405 14 6 -0.003232135 0.035577593 0.014011959 15 1 -0.002491571 -0.007462528 -0.012460599 16 1 -0.005929510 0.003482888 -0.003686746 17 6 0.009224161 -0.004070652 -0.014427007 18 1 -0.005027288 -0.003394027 0.006058544 19 1 -0.004450424 -0.007219693 0.006546734 ------------------------------------------------------------------- Cartesian Forces: Max 0.035577593 RMS 0.009999374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029127551 RMS 0.005683960 Search for a local minimum. Step number 18 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -1.27D-02 DEPred=-1.95D-02 R= 6.50D-01 TightC=F SS= 1.41D+00 RLast= 1.15D+00 DXNew= 1.0091D+00 3.4454D+00 Trust test= 6.50D-01 RLast= 1.15D+00 DXMaxT set to 1.01D+00 ITU= 1 0 0 -1 0 0 0 1 0 0 -1 0 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.04910 0.00495 0.00785 0.01170 0.01494 Eigenvalues --- 0.02153 0.02378 0.02421 0.02706 0.02774 Eigenvalues --- 0.02908 0.03258 0.03841 0.07205 0.07994 Eigenvalues --- 0.09451 0.09598 0.10158 0.10547 0.11005 Eigenvalues --- 0.11059 0.11226 0.11617 0.15123 0.16270 Eigenvalues --- 0.17868 0.18530 0.19853 0.22004 0.23905 Eigenvalues --- 0.24915 0.25730 0.25969 0.27124 0.27581 Eigenvalues --- 0.27824 0.30523 0.32286 0.35898 0.37587 Eigenvalues --- 0.44395 0.47506 0.49294 0.54742 0.59226 Eigenvalues --- 0.60331 0.62546 0.68526 0.72056 0.84855 Eigenvalues --- 1.81282 RFO step: Lambda=-6.80212811D-02 EMin=-4.90986780D-02 Quartic linear search produced a step of -0.17041. Iteration 1 RMS(Cart)= 0.15204803 RMS(Int)= 0.03568412 Iteration 2 RMS(Cart)= 0.03897026 RMS(Int)= 0.00910170 Iteration 3 RMS(Cart)= 0.00810945 RMS(Int)= 0.00261290 Iteration 4 RMS(Cart)= 0.00001288 RMS(Int)= 0.00261288 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00261288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60231 0.01528 0.02243 -0.03525 -0.01657 2.58575 R2 2.68808 -0.00770 0.00424 -0.14940 -0.14554 2.54253 R3 2.88354 -0.02913 -0.00353 -0.32363 -0.32768 2.55586 R4 2.69043 -0.00759 -0.00200 -0.08674 -0.08967 2.60076 R5 2.84976 -0.00574 0.00591 -0.03765 -0.03421 2.81555 R6 2.06329 -0.00077 -0.00151 -0.01069 -0.01220 2.05109 R7 2.62092 -0.00037 0.00304 -0.01039 -0.00647 2.61444 R8 2.62325 -0.00168 0.00438 -0.03008 -0.02547 2.59777 R9 2.06484 -0.00095 -0.00145 -0.00348 -0.00493 2.05991 R10 2.65695 0.00410 0.00014 -0.04911 -0.04774 2.60921 R11 2.05464 0.00000 0.00002 0.00495 0.00497 2.05961 R12 2.05602 -0.00018 0.00006 0.00625 0.00631 2.06233 R13 3.11125 0.00367 -0.00687 -0.03856 -0.04299 3.06826 R14 2.79101 -0.01561 0.02538 -0.47097 -0.44559 2.34542 R15 3.57619 -0.02029 0.02396 -0.29955 -0.27350 3.30269 R16 2.70450 -0.01501 -0.00264 -0.08289 -0.08521 2.61928 R17 2.02635 0.01210 0.01208 0.05037 0.06244 2.08879 R18 2.12694 -0.00655 0.00256 -0.04736 -0.04480 2.08214 R19 2.12379 -0.00401 0.00202 -0.09638 -0.09436 2.02943 R20 2.10551 -0.00309 0.00646 -0.10401 -0.09755 2.00796 A1 2.07212 0.00161 0.00044 0.05439 0.05293 2.12504 A2 2.15003 0.00074 0.00258 -0.01411 -0.02039 2.12964 A3 2.05899 -0.00231 -0.00268 -0.03327 -0.03185 2.02714 A4 2.05698 0.00356 0.00281 0.01294 0.01635 2.07333 A5 2.18716 -0.00386 0.00316 0.04377 0.03941 2.22657 A6 2.03539 0.00034 -0.00537 -0.05446 -0.05299 1.98240 A7 2.06636 0.00276 0.00482 0.02033 0.02570 2.09206 A8 2.12974 -0.00567 -0.00477 -0.03391 -0.04132 2.08841 A9 2.08597 0.00299 0.00012 0.01600 0.01670 2.10267 A10 2.13472 -0.00582 -0.00419 -0.02443 -0.03239 2.10233 A11 2.07143 0.00243 0.00435 0.01278 0.01822 2.08966 A12 2.07585 0.00347 0.00003 0.01415 0.01531 2.09117 A13 2.07456 0.00312 0.00472 0.00734 0.01076 2.08533 A14 2.10554 -0.00144 -0.00229 -0.00396 -0.00568 2.09986 A15 2.10279 -0.00166 -0.00238 -0.00300 -0.00482 2.09797 A16 2.07176 0.00390 0.00514 0.01205 0.01656 2.08832 A17 2.10875 -0.00194 -0.00270 -0.00608 -0.00867 2.10008 A18 2.10257 -0.00195 -0.00243 -0.00555 -0.00787 2.09469 A19 2.04606 -0.00547 0.01115 -0.05224 -0.04394 2.00212 A20 1.85110 -0.00117 0.00065 -0.01092 -0.00806 1.84304 A21 1.73366 0.00492 -0.00788 -0.02370 -0.03066 1.70299 A22 2.22597 0.00105 0.00805 -0.00646 -0.00053 2.22544 A23 1.99152 0.00571 -0.00005 0.12715 0.12251 2.11403 A24 1.91217 -0.00214 0.00040 0.08306 0.08279 1.99496 A25 1.97618 -0.00694 -0.02405 0.01177 -0.01230 1.96388 A26 1.77609 0.00468 -0.01917 -0.02222 -0.03959 1.73650 A27 2.06410 -0.00148 -0.00047 -0.04791 -0.05697 2.00713 A28 1.86944 0.00706 0.01551 0.00242 0.01904 1.88848 A29 1.89411 0.00659 -0.00101 0.04328 0.04214 1.93625 A30 1.85463 -0.00435 -0.01657 0.01235 -0.00022 1.85441 A31 1.90679 -0.00873 0.00493 -0.05939 -0.05344 1.85335 A32 1.86488 0.00131 -0.00288 0.06184 0.05714 1.92202 A33 3.68825 0.00254 -0.01878 0.06084 0.04321 3.73146 A34 3.75227 -0.00226 -0.04322 -0.01045 -0.05188 3.70039 A35 4.23791 -0.00167 -0.01358 0.08783 0.07402 4.31193 A36 4.29253 0.00223 -0.00689 0.14315 0.13770 4.43023 D1 0.25431 -0.00254 -0.03101 -0.13055 -0.16257 0.09174 D2 -2.79217 -0.00322 -0.05075 -0.15674 -0.20926 -3.00143 D3 -2.81713 -0.00311 -0.04072 -0.24938 -0.29085 -3.10799 D4 0.41957 -0.00378 -0.06046 -0.27557 -0.33754 0.08203 D5 3.01295 0.00089 0.01672 0.02652 0.04285 3.05581 D6 -0.17970 0.00268 0.02299 0.08234 0.10308 -0.07662 D7 -0.19511 0.00154 0.02596 0.13965 0.16422 -0.03089 D8 2.89542 0.00333 0.03223 0.19548 0.22445 3.11987 D9 -0.43897 0.00178 0.04640 0.19499 0.24204 -0.19692 D10 -2.52399 0.00167 0.01820 0.20035 0.21312 -2.31087 D11 2.77228 0.00107 0.03674 0.07370 0.11733 2.88961 D12 0.68725 0.00096 0.00853 0.07905 0.08841 0.77566 D13 -0.16784 0.00271 0.02000 0.11111 0.12767 -0.04017 D14 3.02653 0.00087 0.01321 0.05470 0.06643 3.09296 D15 2.88696 0.00307 0.03792 0.14008 0.17258 3.05955 D16 -0.20185 0.00123 0.03113 0.08367 0.11135 -0.09051 D17 -0.04784 0.00289 0.01408 0.12852 0.14544 0.09759 D18 -2.14014 0.00396 0.02405 0.14215 0.16816 -1.97198 D19 2.13549 -0.00445 0.01964 0.04737 0.06555 2.20103 D20 -3.09538 0.00206 -0.00535 0.09940 0.09768 -2.99770 D21 1.09551 0.00314 0.00461 0.11303 0.12041 1.21592 D22 -0.91205 -0.00528 0.00021 0.01825 0.01779 -0.89425 D23 0.00115 0.00020 -0.00128 0.00876 0.00858 0.00973 D24 -3.12424 -0.00067 -0.00275 -0.02102 -0.02249 3.13646 D25 3.09112 0.00200 0.00510 0.06529 0.06942 -3.12264 D26 -0.03427 0.00113 0.00363 0.03552 0.03835 0.00409 D27 -0.00889 -0.00008 0.00140 -0.01501 -0.01501 -0.02390 D28 -3.12474 -0.00084 -0.00183 -0.03190 -0.03332 3.12512 D29 3.07980 0.00173 0.00824 0.04149 0.04636 3.12616 D30 -0.03605 0.00097 0.00500 0.02460 0.02805 -0.00800 D31 0.09097 -0.00071 -0.01040 -0.04235 -0.05145 0.03952 D32 -3.06677 0.00016 -0.00895 -0.01269 -0.02049 -3.08725 D33 -3.07633 0.00005 -0.00717 -0.02550 -0.03317 -3.10950 D34 0.04913 0.00092 -0.00572 0.00416 -0.00221 0.04692 D35 2.09379 0.00292 -0.05234 -0.13940 -0.19364 1.90015 D36 0.17831 0.00032 -0.04852 -0.07760 -0.13185 0.04646 D37 0.15026 0.00065 0.00387 -0.01926 -0.01728 0.13298 D38 -2.08053 0.00157 -0.00320 -0.00538 -0.01044 -2.09098 D39 -1.97895 0.00496 -0.00518 0.05306 0.04617 -1.93278 D40 2.07343 0.00587 -0.01225 0.06694 0.05301 2.12644 D41 -0.25645 0.00053 0.04543 0.06137 0.10698 -0.14947 D42 1.84351 0.00536 0.05228 0.04309 0.09556 1.93907 D43 -2.43356 0.00039 0.04273 0.09278 0.13574 -2.29783 Item Value Threshold Converged? Maximum Force 0.029128 0.000450 NO RMS Force 0.005684 0.000300 NO Maximum Displacement 0.654877 0.001800 NO RMS Displacement 0.180626 0.001200 NO Predicted change in Energy=-6.611291D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.883268 1.340793 0.250612 2 6 0 4.116215 2.307486 -0.340513 3 1 0 6.774818 0.744329 0.964060 4 6 0 6.209074 1.494399 0.420552 5 6 0 4.737761 3.416140 -0.868405 6 6 0 6.099547 3.569381 -0.759733 7 6 0 6.839494 2.614844 -0.090583 8 1 0 4.146469 4.173652 -1.382971 9 1 0 6.591307 4.440695 -1.192012 10 1 0 7.913543 2.752815 0.045073 11 16 0 2.616284 0.036305 0.948150 12 8 0 1.965984 1.339843 0.231109 13 8 0 2.586646 0.057628 2.188758 14 6 0 4.344931 0.207653 0.756034 15 1 0 4.793251 -0.630044 0.191187 16 1 0 4.695059 -0.048142 1.768943 17 6 0 2.630672 2.349872 -0.446538 18 1 0 2.365033 2.242668 -1.481557 19 1 0 2.248609 3.264566 -0.063907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368318 0.000000 3 H 2.107780 3.348662 0.000000 4 C 1.345450 2.370736 1.085391 0.000000 5 C 2.362295 1.376264 3.827022 2.742126 0.000000 6 C 2.732533 2.387829 3.377629 2.389690 1.374682 7 C 2.359331 2.751941 2.148320 1.383504 2.379992 8 H 3.352098 2.137805 4.917015 3.832158 1.090060 9 H 3.822036 3.376641 4.283159 3.380403 2.142444 10 H 3.349421 3.842745 2.485005 2.151699 3.370464 11 S 2.706929 3.011430 4.218406 3.913123 4.384498 12 O 2.917349 2.426227 4.900687 4.250128 3.633550 13 O 3.267628 3.714655 4.417265 4.279352 5.025251 14 C 1.352503 2.379921 2.497127 2.289824 3.617665 15 H 1.973787 3.061073 2.532359 2.563283 4.182992 16 H 2.066371 3.214631 2.366694 2.547515 4.354156 17 C 2.564848 1.489925 4.662778 3.780031 2.398900 18 H 3.186738 2.091130 5.260444 4.353686 2.717137 19 H 3.277385 2.116711 5.281560 4.365029 2.620319 6 7 8 9 10 6 C 0.000000 7 C 1.380734 0.000000 8 H 2.137307 3.369353 0.000000 9 H 1.089899 2.146736 2.466781 0.000000 10 H 2.145944 1.091338 4.271877 2.475404 0.000000 11 S 5.247153 5.056019 4.989312 6.307119 6.021289 12 O 4.799891 5.047793 3.923040 5.747536 6.115926 13 O 5.776373 5.460904 5.668505 6.832144 6.343127 14 C 4.083803 3.568497 4.510419 5.172981 4.440530 15 H 4.499537 3.846531 5.096254 5.555056 4.604488 16 H 4.631767 3.892034 5.297080 5.701988 4.601709 17 C 3.690309 4.232150 2.549651 4.540253 5.320974 18 H 4.028373 4.700439 2.629056 4.772479 5.777267 19 H 3.925151 4.636710 2.483594 4.638418 5.689046 11 12 13 14 15 11 S 0.000000 12 O 1.623654 0.000000 13 O 1.241145 2.421092 0.000000 14 C 1.747709 2.686408 2.273054 0.000000 15 H 2.399208 3.446083 3.054880 1.105341 0.000000 16 H 2.236546 3.426264 2.152403 1.101820 1.684508 17 C 2.701473 1.386064 3.493008 2.995658 3.736755 18 H 3.291602 1.976754 4.277234 3.614982 4.116648 19 H 3.403104 1.967606 3.933602 3.796260 4.659213 16 17 18 19 16 H 0.000000 17 C 3.862709 0.000000 18 H 4.608968 1.073928 0.000000 19 H 4.507604 1.062565 1.751445 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 0.546904 -0.615460 -0.189293 2 6 0 0.715756 0.738191 -0.082467 3 1 0 1.393655 -2.541024 -0.055303 4 6 0 1.575125 -1.470971 -0.044035 5 6 0 1.989079 1.237272 0.071383 6 6 0 3.064614 0.386135 0.163813 7 6 0 2.856228 -0.978357 0.129720 8 1 0 2.145889 2.315220 0.112238 9 1 0 4.073614 0.784229 0.270211 10 1 0 3.697555 -1.662386 0.253383 11 16 0 -2.132469 -0.230946 -0.213224 12 8 0 -1.642497 1.305754 -0.026863 13 8 0 -2.556657 -0.769424 0.821449 14 6 0 -0.670204 -1.173424 -0.380572 15 1 0 -0.619932 -1.709108 -1.346126 16 1 0 -0.889951 -2.022087 0.286877 17 6 0 -0.342728 1.786385 -0.054603 18 1 0 -0.258111 2.372482 -0.950511 19 1 0 -0.238620 2.408545 0.800454 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3548397 0.7725790 0.6079578 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 349.0770151967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 0.010988 -0.003418 -0.011440 Ang= 1.86 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) = 0.345969681625E-01 A.U. after 18 cycles NFock= 17 Conv=0.74D-08 -V/T= 1.0010 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 -0.007100919 0.063314623 -0.021793888 2 6 -0.021668117 0.026015668 -0.013182264 3 1 0.006662712 -0.001704550 0.001352271 4 6 0.074249345 0.008327727 0.007405345 5 6 -0.006377742 0.026044335 -0.017974098 6 6 0.018136825 0.019396769 -0.009272095 7 6 0.026575655 0.003468675 0.003666653 8 1 0.000038066 0.003322358 -0.000784011 9 1 0.000407998 0.000950618 0.000132538 10 1 0.000379574 -0.000564089 -0.000311849 11 16 -0.027886015 -0.023942621 -0.273111994 12 8 -0.025261844 -0.005027234 -0.005888108 13 8 -0.037415911 -0.003223193 0.319271464 14 6 -0.003943396 -0.112814090 0.015329857 15 1 -0.003413247 -0.017086305 -0.006309264 16 1 0.014095515 -0.001427377 0.016430499 17 6 0.013904573 -0.006478905 -0.003321486 18 1 -0.010174540 -0.001573268 -0.021586655 19 1 -0.011208532 0.023000859 0.009947084 ------------------------------------------------------------------- Cartesian Forces: Max 0.319271464 RMS 0.060620491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.319971410 RMS 0.040245418 Search for a local minimum. Step number 19 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 18 DE= 9.03D-02 DEPred=-6.61D-02 R=-1.37D+00 Trust test=-1.37D+00 RLast= 1.13D+00 DXMaxT set to 5.05D-01 ITU= -1 1 0 0 -1 0 0 0 1 0 0 -1 0 0 1 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.81582. Iteration 1 RMS(Cart)= 0.13307102 RMS(Int)= 0.01753062 Iteration 2 RMS(Cart)= 0.01964654 RMS(Int)= 0.00052197 Iteration 3 RMS(Cart)= 0.00019572 RMS(Int)= 0.00047892 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00047892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58575 0.05431 0.01352 0.00000 0.01416 2.59991 R2 2.54253 0.09476 0.11874 0.00000 0.11888 2.66141 R3 2.55586 0.15599 0.26733 0.00000 0.26745 2.82331 R4 2.60076 0.04512 0.07315 0.00000 0.07334 2.67411 R5 2.81555 0.02522 0.02791 0.00000 0.02826 2.84381 R6 2.05109 0.00533 0.00995 0.00000 0.00995 2.06105 R7 2.61444 0.02438 0.00528 0.00000 0.00512 2.61956 R8 2.59777 0.03365 0.02078 0.00000 0.02068 2.61845 R9 2.05991 0.00266 0.00402 0.00000 0.00402 2.06394 R10 2.60921 0.02503 0.03895 0.00000 0.03864 2.64785 R11 2.05961 0.00089 -0.00406 0.00000 -0.00406 2.05555 R12 2.06233 0.00026 -0.00515 0.00000 -0.00515 2.05718 R13 3.06826 0.03308 0.03507 0.00000 0.03471 3.10297 R14 2.34542 0.31997 0.36352 0.00000 0.36352 2.70894 R15 3.30269 0.07399 0.22312 0.00000 0.22281 3.52550 R16 2.61928 0.03932 0.06952 0.00000 0.06946 2.68875 R17 2.08879 0.01479 -0.05094 0.00000 -0.05094 2.03785 R18 2.08214 0.01992 0.03655 0.00000 0.03655 2.11869 R19 2.02943 0.02348 0.07698 0.00000 0.07698 2.10641 R20 2.00796 0.02741 0.07958 0.00000 0.07958 2.08754 A1 2.12504 -0.02091 -0.04318 0.00000 -0.04299 2.08206 A2 2.12964 -0.00449 0.01663 0.00000 0.01841 2.14805 A3 2.02714 0.02545 0.02598 0.00000 0.02504 2.05218 A4 2.07333 0.00011 -0.01334 0.00000 -0.01335 2.05998 A5 2.22657 -0.01301 -0.03215 0.00000 -0.03071 2.19586 A6 1.98240 0.01299 0.04323 0.00000 0.04195 2.02435 A7 2.09206 0.00268 -0.02097 0.00000 -0.02117 2.07090 A8 2.08841 0.00384 0.03371 0.00000 0.03433 2.12274 A9 2.10267 -0.00652 -0.01362 0.00000 -0.01380 2.08887 A10 2.10233 0.00570 0.02642 0.00000 0.02716 2.12949 A11 2.08966 -0.00086 -0.01487 0.00000 -0.01513 2.07452 A12 2.09117 -0.00484 -0.01249 0.00000 -0.01272 2.07844 A13 2.08533 0.00694 -0.00878 0.00000 -0.00862 2.07671 A14 2.09986 -0.00338 0.00463 0.00000 0.00457 2.10443 A15 2.09797 -0.00356 0.00393 0.00000 0.00387 2.10184 A16 2.08832 0.00443 -0.01351 0.00000 -0.01342 2.07490 A17 2.10008 -0.00258 0.00707 0.00000 0.00706 2.10714 A18 2.09469 -0.00185 0.00642 0.00000 0.00641 2.10111 A19 2.00212 -0.00300 0.03585 0.00000 0.03633 2.03845 A20 1.84304 -0.01058 0.00658 0.00000 0.00660 1.84964 A21 1.70299 0.04165 0.02501 0.00000 0.02472 1.72771 A22 2.22544 0.02604 0.00044 0.00000 0.00100 2.22644 A23 2.11403 -0.01470 -0.09995 0.00000 -0.09911 2.01492 A24 1.99496 -0.00511 -0.06755 0.00000 -0.06768 1.92728 A25 1.96388 -0.00627 0.01003 0.00000 0.00994 1.97382 A26 1.73650 0.00031 0.03229 0.00000 0.03209 1.76859 A27 2.00713 0.01684 0.04648 0.00000 0.04814 2.05527 A28 1.88848 -0.00217 -0.01554 0.00000 -0.01579 1.87270 A29 1.93625 -0.00078 -0.03438 0.00000 -0.03448 1.90177 A30 1.85441 -0.00765 0.00018 0.00000 -0.00058 1.85383 A31 1.85335 -0.00612 0.04360 0.00000 0.04339 1.89675 A32 1.92202 -0.00073 -0.04662 0.00000 -0.04630 1.87572 A33 3.73146 -0.00480 -0.03525 0.00000 -0.03559 3.69587 A34 3.70039 -0.00596 0.04233 0.00000 0.04202 3.74241 A35 4.31193 -0.01571 -0.06038 0.00000 -0.06029 4.25164 A36 4.43023 -0.01217 -0.11234 0.00000 -0.11221 4.31802 D1 0.09174 -0.00248 0.13263 0.00000 0.13283 0.22456 D2 -3.00143 -0.00539 0.17072 0.00000 0.17112 -2.83032 D3 -3.10799 -0.00039 0.23728 0.00000 0.23744 -2.87054 D4 0.08203 -0.00330 0.27537 0.00000 0.27573 0.35777 D5 3.05581 0.00156 -0.03496 0.00000 -0.03487 3.02094 D6 -0.07662 0.00174 -0.08410 0.00000 -0.08374 -0.16036 D7 -0.03089 0.00043 -0.13397 0.00000 -0.13372 -0.16461 D8 3.11987 0.00061 -0.18311 0.00000 -0.18258 2.93728 D9 -0.19692 -0.00197 -0.19746 0.00000 -0.19762 -0.39454 D10 -2.31087 -0.00203 -0.17387 0.00000 -0.17304 -2.48392 D11 2.88961 -0.00139 -0.09572 0.00000 -0.09682 2.79280 D12 0.77566 -0.00145 -0.07212 0.00000 -0.07224 0.70342 D13 -0.04017 0.00017 -0.10415 0.00000 -0.10364 -0.14381 D14 3.09296 0.00008 -0.05420 0.00000 -0.05397 3.03899 D15 3.05955 0.00203 -0.14080 0.00000 -0.13998 2.91957 D16 -0.09051 0.00194 -0.09084 0.00000 -0.09030 -0.18081 D17 0.09759 -0.00045 -0.11865 0.00000 -0.11917 -0.02158 D18 -1.97198 0.00022 -0.13719 0.00000 -0.13758 -2.10956 D19 2.20103 0.00300 -0.05347 0.00000 -0.05325 2.14779 D20 -2.99770 -0.00297 -0.07969 0.00000 -0.08033 -3.07802 D21 1.21592 -0.00230 -0.09823 0.00000 -0.09874 1.11718 D22 -0.89425 0.00047 -0.01452 0.00000 -0.01440 -0.90866 D23 0.00973 0.00019 -0.00700 0.00000 -0.00711 0.00262 D24 3.13646 0.00009 0.01834 0.00000 0.01819 -3.12854 D25 -3.12264 0.00031 -0.05663 0.00000 -0.05644 3.10411 D26 0.00409 0.00022 -0.03129 0.00000 -0.03113 -0.02705 D27 -0.02390 0.00014 0.01225 0.00000 0.01246 -0.01143 D28 3.12512 0.00003 0.02718 0.00000 0.02714 -3.13092 D29 3.12616 0.00021 -0.03782 0.00000 -0.03731 3.08886 D30 -0.00800 0.00011 -0.02288 0.00000 -0.02262 -0.03062 D31 0.03952 -0.00055 0.04197 0.00000 0.04181 0.08133 D32 -3.08725 -0.00045 0.01671 0.00000 0.01659 -3.07067 D33 -3.10950 -0.00045 0.02706 0.00000 0.02715 -3.08234 D34 0.04692 -0.00035 0.00180 0.00000 0.00193 0.04885 D35 1.90015 0.02807 0.15798 0.00000 0.15845 2.05859 D36 0.04646 -0.01386 0.10756 0.00000 0.10854 0.15500 D37 0.13298 0.00819 0.01410 0.00000 0.01459 0.14757 D38 -2.09098 0.00642 0.00852 0.00000 0.00897 -2.08201 D39 -1.93278 -0.00158 -0.03766 0.00000 -0.03732 -1.97011 D40 2.12644 -0.00334 -0.04325 0.00000 -0.04295 2.08350 D41 -0.14947 0.00574 -0.08728 0.00000 -0.08735 -0.23682 D42 1.93907 0.00776 -0.07796 0.00000 -0.07803 1.86104 D43 -2.29783 0.00035 -0.11074 0.00000 -0.11087 -2.40869 Item Value Threshold Converged? Maximum Force 0.319971 0.000450 NO RMS Force 0.040245 0.000300 NO Maximum Displacement 0.536820 0.001800 NO RMS Displacement 0.147229 0.001200 NO Predicted change in Energy=-2.054326D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.877601 1.374935 0.284128 2 6 0 4.120536 2.325578 -0.360848 3 1 0 6.806883 0.918462 1.130067 4 6 0 6.243412 1.625118 0.519597 5 6 0 4.796222 3.389474 -1.004286 6 6 0 6.160076 3.587296 -0.860321 7 6 0 6.890035 2.715177 -0.041862 8 1 0 4.217199 4.097211 -1.601544 9 1 0 6.654113 4.418886 -1.357904 10 1 0 7.949322 2.887975 0.140168 11 16 0 2.483050 -0.030243 0.916142 12 8 0 1.902074 1.394528 0.342799 13 8 0 2.427972 -0.226445 2.335094 14 6 0 4.334951 0.047862 0.704291 15 1 0 4.719959 -0.726340 0.059861 16 1 0 4.765346 -0.255206 1.694197 17 6 0 2.617623 2.402494 -0.361773 18 1 0 2.283089 2.337543 -1.423068 19 1 0 2.308501 3.390576 0.023524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375814 0.000000 3 H 2.155484 3.379241 0.000000 4 C 1.408359 2.402588 1.090658 0.000000 5 C 2.392698 1.415076 3.834595 2.743999 0.000000 6 C 2.801615 2.449720 3.391560 2.400263 1.385624 7 C 2.439756 2.814901 2.146745 1.386213 2.401039 8 H 3.376785 2.165029 4.926723 3.836146 1.092188 9 H 3.888175 3.434395 4.297244 3.390992 2.153251 10 H 3.427169 3.902168 2.482750 2.156132 3.391654 11 S 2.847427 3.140375 4.431855 4.127685 4.553381 12 O 2.976170 2.506700 4.990349 4.351051 3.764379 13 O 3.573732 4.079914 4.683777 4.613230 5.462137 14 C 1.494031 2.523586 2.655123 2.482754 3.781320 15 H 2.119081 3.138552 2.864606 2.839299 4.251841 16 H 2.158299 3.361463 2.421490 2.664579 4.535025 17 C 2.565261 1.504880 4.688052 3.811491 2.476540 18 H 3.251557 2.122419 5.384886 4.468294 2.756406 19 H 3.275819 2.136687 5.250831 4.341250 2.691682 6 7 8 9 10 6 C 0.000000 7 C 1.401181 0.000000 8 H 2.141073 3.389200 0.000000 9 H 1.087752 2.165699 2.470098 0.000000 10 H 2.165971 1.088615 4.292383 2.503093 0.000000 11 S 5.455541 5.279831 5.136330 6.508748 6.244859 12 O 4.938249 5.174151 4.055215 5.883962 6.232227 13 O 6.219638 5.849193 6.114937 7.285438 6.708399 14 C 4.278631 3.768258 4.661327 5.360692 4.631215 15 H 4.639841 4.069842 5.126370 5.676650 4.847526 16 H 4.820337 4.043684 5.486884 5.893208 4.736274 17 C 3.768458 4.295767 2.639648 4.620754 5.377234 18 H 4.112127 4.824343 2.620891 4.841703 5.903633 19 H 3.956578 4.631510 2.604479 4.674410 5.664369 11 12 13 14 15 11 S 0.000000 12 O 1.642019 0.000000 13 O 1.433511 2.621710 0.000000 14 C 1.865615 2.804118 2.524149 0.000000 15 H 2.494300 3.538165 3.267994 1.078383 0.000000 16 H 2.421746 3.570185 2.423817 1.121162 1.701494 17 C 2.751251 1.422824 3.770991 3.103224 3.793045 18 H 3.334411 2.037826 4.551792 3.738774 4.186262 19 H 3.539665 2.061874 4.294236 3.967830 4.771314 16 17 18 19 16 H 0.000000 17 C 3.987867 0.000000 18 H 4.754081 1.114666 0.000000 19 H 4.703079 1.104679 1.789456 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 0.578776 -0.617280 -0.148641 2 6 0 0.786805 0.741234 -0.085178 3 1 0 1.457234 -2.562148 0.154523 4 6 0 1.655940 -1.491433 0.094359 5 6 0 2.122055 1.208677 -0.052871 6 6 0 3.198629 0.347397 0.085475 7 6 0 2.956873 -1.027077 0.210704 8 1 0 2.305360 2.284317 -0.100541 9 1 0 4.215209 0.733076 0.117424 10 1 0 3.780213 -1.717189 0.386598 11 16 0 -2.224335 -0.131384 -0.268293 12 8 0 -1.635924 1.353733 0.111741 13 8 0 -2.861585 -0.863361 0.786730 14 6 0 -0.734056 -1.224489 -0.522673 15 1 0 -0.677033 -1.637115 -1.517357 16 1 0 -0.927155 -2.145304 0.087094 17 6 0 -0.282659 1.790042 0.059427 18 1 0 -0.207034 2.464609 -0.824722 19 1 0 -0.071527 2.396487 0.958295 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2630326 0.6951002 0.5562876 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 339.9863623074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001870 -0.000577 -0.002000 Ang= 0.32 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.009119 0.002847 0.009442 Ang= -1.54 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) = -0.592914417487E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9983 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 -0.000392185 -0.022139024 0.012810801 2 6 -0.006899164 0.017253592 -0.006261966 3 1 0.000655130 0.000274618 0.000225622 4 6 0.009851706 -0.007330411 0.000036305 5 6 -0.007182855 0.007486232 -0.000402696 6 6 0.000429110 0.001867914 -0.001498466 7 6 0.002140424 -0.000363102 0.001161754 8 1 0.000161984 -0.000278778 0.000046190 9 1 0.000215251 -0.000038647 -0.000239883 10 1 -0.000120492 0.000019183 0.000143197 11 16 0.018414469 -0.009980110 -0.020386153 12 8 -0.000718777 0.012998181 -0.006563193 13 8 -0.007651704 0.000348833 0.026022549 14 6 -0.002313660 0.015723212 0.010192830 15 1 -0.002596146 -0.008683831 -0.011181124 16 1 -0.002736924 0.002556741 -0.000664877 17 6 0.010152346 -0.004833438 -0.011793363 18 1 -0.006157314 -0.002912707 0.001304824 19 1 -0.005251199 -0.001968459 0.007047649 ------------------------------------------------------------------- Cartesian Forces: Max 0.026022549 RMS 0.008466440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026004504 RMS 0.004957554 Search for a local minimum. Step number 20 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 20 ITU= 0 -1 1 0 0 -1 0 0 0 1 0 0 -1 0 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00494 0.00785 0.01169 0.01494 0.02134 Eigenvalues --- 0.02377 0.02397 0.02595 0.02725 0.02912 Eigenvalues --- 0.03010 0.03378 0.05094 0.07753 0.08751 Eigenvalues --- 0.09572 0.09805 0.10117 0.10969 0.11006 Eigenvalues --- 0.11231 0.11329 0.15126 0.15756 0.17164 Eigenvalues --- 0.17930 0.19426 0.22017 0.23621 0.24736 Eigenvalues --- 0.25707 0.25925 0.27090 0.27569 0.27603 Eigenvalues --- 0.29164 0.30965 0.34897 0.36788 0.44401 Eigenvalues --- 0.47008 0.48641 0.50786 0.55926 0.59404 Eigenvalues --- 0.61395 0.66197 0.70850 0.72438 0.86201 Eigenvalues --- 1.82452 RFO step: Lambda=-8.94917799D-03 EMin= 4.93756898D-03 Quartic linear search produced a step of -0.01036. Iteration 1 RMS(Cart)= 0.05295131 RMS(Int)= 0.00165780 Iteration 2 RMS(Cart)= 0.00183312 RMS(Int)= 0.00068642 Iteration 3 RMS(Cart)= 0.00000356 RMS(Int)= 0.00068641 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59991 0.02151 0.00002 0.04758 0.04704 2.64695 R2 2.66141 0.00752 0.00028 0.00541 0.00551 2.66692 R3 2.82331 -0.00589 0.00062 -0.04909 -0.04866 2.77465 R4 2.67411 0.00093 0.00017 -0.00764 -0.00770 2.66641 R5 2.84381 -0.00096 0.00006 -0.00193 -0.00187 2.84194 R6 2.06105 0.00029 0.00002 -0.00164 -0.00162 2.05942 R7 2.61956 0.00402 0.00001 0.00564 0.00585 2.62541 R8 2.61845 0.00437 0.00005 0.00681 0.00701 2.62546 R9 2.06394 -0.00029 0.00001 -0.00413 -0.00412 2.05982 R10 2.64785 0.00764 0.00009 0.00152 0.00199 2.64984 R11 2.05555 0.00018 -0.00001 0.00093 0.00092 2.05648 R12 2.05718 -0.00009 -0.00001 0.00073 0.00071 2.05790 R13 3.10297 0.00810 0.00009 0.00166 0.00196 3.10492 R14 2.70894 0.02600 0.00085 0.03207 0.03292 2.74187 R15 3.52550 -0.00767 0.00053 -0.00259 -0.00212 3.52338 R16 2.68875 -0.00671 0.00016 0.00958 0.01002 2.69876 R17 2.03785 0.01199 -0.00012 0.07297 0.07285 2.11070 R18 2.11869 -0.00233 0.00009 0.00360 0.00369 2.12238 R19 2.10641 0.00078 0.00018 -0.00753 -0.00735 2.09906 R20 2.08754 0.00217 0.00019 0.02603 0.02622 2.11376 A1 2.08206 -0.00182 -0.00010 -0.00887 -0.00924 2.07281 A2 2.14805 0.00052 0.00002 0.00531 0.00432 2.15237 A3 2.05218 0.00131 0.00007 0.00355 0.00489 2.05708 A4 2.05998 0.00317 -0.00003 0.02467 0.02427 2.08425 A5 2.19586 -0.00553 -0.00009 -0.03085 -0.03202 2.16384 A6 2.02435 0.00242 0.00011 0.00839 0.00952 2.03387 A7 2.07090 0.00261 -0.00005 0.01073 0.01088 2.08177 A8 2.12274 -0.00393 0.00007 -0.00931 -0.00996 2.11278 A9 2.08887 0.00136 -0.00003 -0.00044 -0.00029 2.08858 A10 2.12949 -0.00409 0.00005 -0.01950 -0.02020 2.10929 A11 2.07452 0.00201 -0.00003 0.01318 0.01339 2.08791 A12 2.07844 0.00213 -0.00003 0.00724 0.00744 2.08589 A13 2.07671 0.00340 -0.00002 0.01039 0.01031 2.08701 A14 2.10443 -0.00160 0.00001 -0.00383 -0.00382 2.10061 A15 2.10184 -0.00180 0.00001 -0.00633 -0.00632 2.09552 A16 2.07490 0.00378 -0.00003 0.01596 0.01588 2.09077 A17 2.10714 -0.00196 0.00002 -0.00841 -0.00839 2.09875 A18 2.10111 -0.00182 0.00002 -0.00746 -0.00744 2.09366 A19 2.03845 -0.00530 0.00008 -0.06139 -0.06156 1.97689 A20 1.84964 -0.00207 0.00002 0.00685 0.00660 1.85624 A21 1.72771 0.00946 0.00006 0.04878 0.05020 1.77791 A22 2.22644 0.00422 0.00000 -0.04447 -0.04464 2.18179 A23 2.01492 0.00335 -0.00024 0.03028 0.02931 2.04422 A24 1.92728 -0.00275 -0.00016 0.03103 0.03112 1.95840 A25 1.97382 -0.00690 0.00002 -0.05045 -0.05048 1.92335 A26 1.76859 0.00415 0.00008 -0.01685 -0.01714 1.75145 A27 2.05527 0.00041 0.00009 0.04819 0.04686 2.10212 A28 1.87270 0.00584 -0.00003 0.03628 0.03607 1.90877 A29 1.90177 0.00538 -0.00008 0.02200 0.02233 1.92410 A30 1.85383 -0.00455 0.00001 -0.02300 -0.02376 1.83007 A31 1.89675 -0.00785 0.00010 -0.08773 -0.08781 1.80894 A32 1.87572 0.00082 -0.00011 0.00250 0.00057 1.87630 A33 3.69587 0.00140 -0.00008 0.01419 0.01398 3.70985 A34 3.74241 -0.00275 0.00010 -0.06729 -0.06762 3.67479 A35 4.25164 -0.00350 -0.00014 -0.01018 -0.01027 4.24137 A36 4.31802 0.00055 -0.00026 0.03290 0.03205 4.35007 D1 0.22456 -0.00256 0.00031 -0.07256 -0.07212 0.15244 D2 -2.83032 -0.00357 0.00040 -0.10508 -0.10389 -2.93421 D3 -2.87054 -0.00287 0.00055 -0.07229 -0.07146 -2.94200 D4 0.35777 -0.00387 0.00064 -0.10481 -0.10323 0.25453 D5 3.02094 0.00102 -0.00008 0.02625 0.02557 3.04651 D6 -0.16036 0.00237 -0.00020 0.05505 0.05409 -0.10627 D7 -0.16461 0.00129 -0.00032 0.02607 0.02496 -0.13965 D8 2.93728 0.00264 -0.00043 0.05487 0.05348 2.99077 D9 -0.39454 0.00113 -0.00046 0.06885 0.06956 -0.32498 D10 -2.48392 0.00097 -0.00042 0.02836 0.02838 -2.45554 D11 2.79280 0.00091 -0.00021 0.06942 0.07057 2.86336 D12 0.70342 0.00075 -0.00017 0.02894 0.02938 0.73280 D13 -0.14381 0.00206 -0.00025 0.04883 0.04821 -0.09560 D14 3.03899 0.00067 -0.00013 0.02234 0.02205 3.06104 D15 2.91957 0.00256 -0.00034 0.07608 0.07550 2.99507 D16 -0.18081 0.00116 -0.00022 0.04959 0.04933 -0.13148 D17 -0.02158 0.00228 -0.00027 0.09883 0.09970 0.07812 D18 -2.10956 0.00338 -0.00032 0.06880 0.06798 -2.04158 D19 2.14779 -0.00347 -0.00013 0.03513 0.03441 2.18220 D20 -3.07802 0.00125 -0.00018 0.06612 0.06804 -3.00998 D21 1.11718 0.00235 -0.00022 0.03610 0.03632 1.15350 D22 -0.90866 -0.00450 -0.00004 0.00243 0.00275 -0.90591 D23 0.00262 0.00023 -0.00002 -0.00269 -0.00326 -0.00064 D24 -3.12854 -0.00046 0.00004 -0.01375 -0.01385 3.14079 D25 3.10411 0.00162 -0.00013 0.02665 0.02562 3.12973 D26 -0.02705 0.00093 -0.00007 0.01559 0.01503 -0.01202 D27 -0.01143 -0.00012 0.00003 -0.00097 -0.00067 -0.01211 D28 -3.13092 -0.00064 0.00006 -0.01306 -0.01289 3.13938 D29 3.08886 0.00127 -0.00009 0.02571 0.02560 3.11446 D30 -0.03062 0.00075 -0.00006 0.01363 0.01339 -0.01724 D31 0.08133 -0.00057 0.00010 -0.02128 -0.02117 0.06016 D32 -3.07067 0.00012 0.00004 -0.01026 -0.01061 -3.08128 D33 -3.08234 -0.00005 0.00006 -0.00918 -0.00896 -3.09130 D34 0.04885 0.00064 0.00000 0.00184 0.00160 0.05045 D35 2.05859 0.00603 0.00036 0.07723 0.07614 2.13473 D36 0.15500 -0.00165 0.00024 0.04280 0.04124 0.19624 D37 0.14757 0.00173 0.00003 -0.04061 -0.04116 0.10642 D38 -2.08201 0.00200 0.00002 -0.02883 -0.02835 -2.11036 D39 -1.97011 0.00422 -0.00009 0.00345 0.00241 -1.96770 D40 2.08350 0.00450 -0.00010 0.01523 0.01522 2.09872 D41 -0.23682 0.00111 -0.00020 -0.06679 -0.06811 -0.30493 D42 1.86104 0.00544 -0.00018 -0.00654 -0.00828 1.85276 D43 -2.40869 0.00027 -0.00026 -0.05770 -0.05617 -2.46486 Item Value Threshold Converged? Maximum Force 0.026005 0.000450 NO RMS Force 0.004958 0.000300 NO Maximum Displacement 0.183923 0.001800 NO RMS Displacement 0.053089 0.001200 NO Predicted change in Energy=-5.142315D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.896544 1.368164 0.291689 2 6 0 4.136886 2.349970 -0.357121 3 1 0 6.858819 0.876392 1.060624 4 6 0 6.277312 1.591683 0.479355 5 6 0 4.790652 3.441529 -0.967050 6 6 0 6.162980 3.613966 -0.835805 7 6 0 6.905873 2.699516 -0.075441 8 1 0 4.210401 4.167077 -1.537144 9 1 0 6.659235 4.457664 -1.311382 10 1 0 7.972004 2.859603 0.078323 11 16 0 2.488848 -0.027014 0.912187 12 8 0 1.884285 1.386264 0.331866 13 8 0 2.330645 -0.171788 2.347185 14 6 0 4.342017 0.084701 0.740105 15 1 0 4.720206 -0.745269 0.095387 16 1 0 4.753211 -0.230441 1.736593 17 6 0 2.633517 2.360696 -0.395232 18 1 0 2.290998 2.256797 -1.446758 19 1 0 2.243532 3.335372 -0.009121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400707 0.000000 3 H 2.164167 3.404460 0.000000 4 C 1.411276 2.419941 1.089800 0.000000 5 C 2.427856 1.411002 3.868941 2.779241 0.000000 6 C 2.814024 2.435546 3.402197 2.415025 1.389332 7 C 2.438173 2.805141 2.148637 1.389310 2.412408 8 H 3.413113 2.167888 4.958944 3.869244 1.090008 9 H 3.901529 3.422752 4.300204 3.400948 2.154692 10 H 3.424670 3.893259 2.477342 2.154165 3.398889 11 S 2.851060 3.158674 4.464843 4.142462 4.567344 12 O 3.012582 2.545121 5.053419 4.400300 3.789230 13 O 3.630476 4.115220 4.822684 4.709013 5.485604 14 C 1.468282 2.525357 2.657781 2.466648 3.792618 15 H 2.129842 3.182064 2.852215 2.834318 4.320071 16 H 2.159590 3.379647 2.472973 2.687688 4.560094 17 C 2.564815 1.503890 4.709124 3.825380 2.479599 18 H 3.255878 2.145529 5.390498 4.476940 2.807486 19 H 3.316455 2.162617 5.337772 4.421589 2.723366 6 7 8 9 10 6 C 0.000000 7 C 1.402235 0.000000 8 H 2.147178 3.399394 0.000000 9 H 1.088241 2.163207 2.476327 0.000000 10 H 2.162698 1.088993 4.297543 2.491674 0.000000 11 S 5.459987 5.283890 5.152997 6.515269 6.252431 12 O 4.963199 5.206427 4.078840 5.910491 6.268599 13 O 6.257008 5.919985 6.119416 7.318034 6.794262 14 C 4.272600 3.751764 4.676429 5.357322 4.616800 15 H 4.685259 4.083242 5.201558 5.727944 4.854851 16 H 4.835716 4.062274 5.509099 5.907741 4.760132 17 C 3.771194 4.297685 2.655851 4.630660 5.382621 18 H 4.148183 4.834624 2.709511 4.893224 5.912958 19 H 4.015358 4.705969 2.625865 4.738550 5.748860 11 12 13 14 15 11 S 0.000000 12 O 1.643054 0.000000 13 O 1.450933 2.586170 0.000000 14 C 1.864492 2.810903 2.587298 0.000000 15 H 2.482340 3.555532 3.333088 1.116932 0.000000 16 H 2.418340 3.580186 2.499018 1.123113 1.720376 17 C 2.726065 1.428123 3.745137 3.064003 3.773858 18 H 3.289310 2.021570 4.504842 3.702304 4.158325 19 H 3.494943 2.011057 4.226102 3.941046 4.774565 16 17 18 19 16 H 0.000000 17 C 3.968850 0.000000 18 H 4.731022 1.110776 0.000000 19 H 4.696917 1.118554 1.797882 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 0.590977 -0.637957 -0.144734 2 6 0 0.801895 0.745083 -0.076224 3 1 0 1.519248 -2.578788 0.090016 4 6 0 1.688590 -1.502884 0.052367 5 6 0 2.120202 1.242152 0.000687 6 6 0 3.201404 0.378273 0.122998 7 6 0 2.978694 -1.004758 0.185342 8 1 0 2.292562 2.318206 -0.022045 9 1 0 4.214981 0.770354 0.179586 10 1 0 3.816066 -1.684089 0.337739 11 16 0 -2.216916 -0.162159 -0.278501 12 8 0 -1.666812 1.343710 0.081178 13 8 0 -2.902703 -0.801489 0.828821 14 6 0 -0.708011 -1.240684 -0.469081 15 1 0 -0.680823 -1.688630 -1.491892 16 1 0 -0.916725 -2.156405 0.146775 17 6 0 -0.304316 1.761764 -0.010331 18 1 0 -0.264756 2.408106 -0.912827 19 1 0 -0.170390 2.422098 0.882522 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2683941 0.6873564 0.5519154 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 339.2004895223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006011 0.001007 -0.003154 Ang= 0.79 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) = -0.642822191527E-01 A.U. after 18 cycles NFock= 17 Conv=0.31D-08 -V/T= 0.9981 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 0.000279305 0.006086749 -0.001318469 2 6 -0.003170331 -0.000491310 0.004186190 3 1 0.000170779 -0.000146404 -0.000426717 4 6 0.002591528 -0.002439838 -0.000908396 5 6 -0.003489452 0.000266941 0.001933922 6 6 0.001537106 -0.000041706 -0.000523818 7 6 0.000693049 0.001301655 0.000225046 8 1 -0.000291964 0.000139575 0.000479195 9 1 -0.000004781 0.000139519 0.000124895 10 1 0.000112490 -0.000126758 -0.000221312 11 16 0.015382772 -0.014918808 -0.004373304 12 8 0.005913072 0.011704365 -0.007270579 13 8 -0.002962764 0.002228293 0.008962442 14 6 -0.005688875 -0.012558722 0.006338754 15 1 -0.006879217 0.004114445 -0.001057150 16 1 -0.002120348 0.004716811 -0.001967892 17 6 -0.000686293 0.004823570 -0.004900411 18 1 -0.002183394 -0.001925626 -0.000917936 19 1 0.000797316 -0.002872752 0.001635539 ------------------------------------------------------------------- Cartesian Forces: Max 0.015382772 RMS 0.004764275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011559478 RMS 0.002840314 Search for a local minimum. Step number 21 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 20 21 DE= -4.99D-03 DEPred=-5.14D-03 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 3.88D-01 DXNew= 8.4853D-01 1.1628D+00 Trust test= 9.71D-01 RLast= 3.88D-01 DXMaxT set to 8.49D-01 ITU= 1 0 -1 1 0 0 -1 0 0 0 1 0 0 -1 0 0 1 0 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00653 0.00791 0.01170 0.01485 0.01533 Eigenvalues --- 0.02236 0.02382 0.02421 0.02714 0.02913 Eigenvalues --- 0.03249 0.03863 0.05127 0.07857 0.08779 Eigenvalues --- 0.09402 0.09630 0.10066 0.11007 0.11112 Eigenvalues --- 0.11239 0.12143 0.15136 0.15861 0.16498 Eigenvalues --- 0.18039 0.20211 0.22215 0.23626 0.24786 Eigenvalues --- 0.25180 0.25902 0.25989 0.27185 0.27585 Eigenvalues --- 0.29194 0.30486 0.34923 0.36803 0.43518 Eigenvalues --- 0.47900 0.48768 0.50811 0.56124 0.58521 Eigenvalues --- 0.59702 0.69141 0.71582 0.74734 0.86192 Eigenvalues --- 1.81951 RFO step: Lambda=-6.77827256D-03 EMin= 6.52818013D-03 Quartic linear search produced a step of 0.14132. Iteration 1 RMS(Cart)= 0.07930725 RMS(Int)= 0.00342814 Iteration 2 RMS(Cart)= 0.00385325 RMS(Int)= 0.00158898 Iteration 3 RMS(Cart)= 0.00000728 RMS(Int)= 0.00158896 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00158896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64695 0.00070 0.00665 0.03572 0.04159 2.68854 R2 2.66692 0.00269 0.00078 -0.01268 -0.01213 2.65479 R3 2.77465 0.00718 -0.00688 0.02086 0.01365 2.78830 R4 2.66641 -0.00165 -0.00109 -0.02199 -0.02337 2.64303 R5 2.84194 -0.00442 -0.00026 -0.03564 -0.03604 2.80590 R6 2.05942 -0.00004 -0.00023 -0.00665 -0.00688 2.05254 R7 2.62541 0.00145 0.00083 0.00683 0.00795 2.63336 R8 2.62546 0.00192 0.00099 0.00517 0.00638 2.63184 R9 2.05982 0.00000 -0.00058 -0.00361 -0.00420 2.05562 R10 2.64984 0.00056 0.00028 -0.01190 -0.01108 2.63876 R11 2.05648 0.00005 0.00013 -0.00007 0.00006 2.05654 R12 2.05790 0.00006 0.00010 0.00104 0.00114 2.05903 R13 3.10492 0.01112 0.00028 0.00669 0.00733 3.11225 R14 2.74187 0.00896 0.00465 -0.00779 -0.00314 2.73873 R15 3.52338 -0.01156 -0.00030 -0.08336 -0.08339 3.43999 R16 2.69876 -0.00529 0.00142 -0.03612 -0.03471 2.66405 R17 2.11070 -0.00478 0.01029 -0.02389 -0.01359 2.09710 R18 2.12238 -0.00385 0.00052 -0.05445 -0.05393 2.06844 R19 2.09906 0.00172 -0.00104 -0.00275 -0.00379 2.09527 R20 2.11376 -0.00222 0.00371 -0.01786 -0.01416 2.09960 A1 2.07281 -0.00022 -0.00131 0.00299 0.00132 2.07413 A2 2.15237 0.00065 0.00061 0.03947 0.03791 2.19028 A3 2.05708 -0.00042 0.00069 -0.04115 -0.03839 2.01869 A4 2.08425 0.00083 0.00343 0.00781 0.01076 2.09501 A5 2.16384 0.00110 -0.00453 0.03873 0.03276 2.19660 A6 2.03387 -0.00191 0.00135 -0.04649 -0.04328 1.99059 A7 2.08177 0.00040 0.00154 0.01381 0.01562 2.09739 A8 2.11278 -0.00056 -0.00141 -0.01182 -0.01416 2.09862 A9 2.08858 0.00016 -0.00004 -0.00176 -0.00151 2.08707 A10 2.10929 0.00005 -0.00285 -0.00779 -0.01164 2.09765 A11 2.08791 -0.00030 0.00189 0.00486 0.00710 2.09501 A12 2.08589 0.00026 0.00105 0.00319 0.00460 2.09048 A13 2.08701 0.00018 0.00146 0.00572 0.00711 2.09412 A14 2.10061 -0.00009 -0.00054 -0.00358 -0.00410 2.09652 A15 2.09552 -0.00009 -0.00089 -0.00210 -0.00297 2.09255 A16 2.09077 -0.00011 0.00224 0.01155 0.01375 2.10452 A17 2.09875 0.00006 -0.00119 -0.00691 -0.00808 2.09066 A18 2.09366 0.00004 -0.00105 -0.00464 -0.00568 2.08798 A19 1.97689 -0.00201 -0.00870 0.01674 0.00613 1.98302 A20 1.85624 -0.00522 0.00093 0.00953 0.00997 1.86621 A21 1.77791 0.00378 0.00709 -0.03251 -0.02396 1.75395 A22 2.18179 0.00757 -0.00631 0.09201 0.08481 2.26660 A23 2.04422 0.00143 0.00414 -0.05174 -0.05013 1.99409 A24 1.95840 -0.00363 0.00440 -0.03975 -0.03513 1.92327 A25 1.92335 -0.00542 -0.00713 -0.02406 -0.03097 1.89238 A26 1.75145 0.00430 -0.00242 0.05472 0.05375 1.80519 A27 2.10212 -0.00510 0.00662 -0.09778 -0.09314 2.00898 A28 1.90877 0.00338 0.00510 0.10450 0.10585 2.01462 A29 1.92410 0.00128 0.00316 0.01710 0.01453 1.93863 A30 1.83007 -0.00017 -0.00336 -0.06826 -0.06819 1.76188 A31 1.80894 0.00021 -0.01241 -0.01801 -0.03151 1.77742 A32 1.87630 0.00067 0.00008 0.07234 0.06607 1.94237 A33 3.70985 0.00067 0.00198 0.01497 0.01862 3.72847 A34 3.67479 -0.00112 -0.00956 0.03066 0.02278 3.69757 A35 4.24137 -0.00345 -0.00145 -0.06923 -0.07054 4.17083 A36 4.35007 -0.00167 0.00453 -0.04731 -0.04210 4.30797 D1 0.15244 -0.00150 -0.01019 -0.07082 -0.08162 0.07082 D2 -2.93421 -0.00184 -0.01468 -0.07038 -0.08595 -3.02016 D3 -2.94200 -0.00197 -0.01010 -0.10336 -0.11406 -3.05606 D4 0.25453 -0.00231 -0.01459 -0.10292 -0.11839 0.13614 D5 3.04651 0.00057 0.00361 0.02594 0.02953 3.07604 D6 -0.10627 0.00105 0.00764 0.04903 0.05659 -0.04968 D7 -0.13965 0.00104 0.00353 0.05882 0.06081 -0.07884 D8 2.99077 0.00152 0.00756 0.08191 0.08787 3.07863 D9 -0.32498 0.00098 0.00983 0.04394 0.05288 -0.27209 D10 -2.45554 0.00112 0.00401 0.08254 0.08411 -2.37144 D11 2.86336 0.00052 0.00997 0.01058 0.02043 2.88379 D12 0.73280 0.00065 0.00415 0.04918 0.05165 0.78445 D13 -0.09560 0.00107 0.00681 0.05307 0.05956 -0.03604 D14 3.06104 0.00056 0.00312 0.03237 0.03534 3.09638 D15 2.99507 0.00147 0.01067 0.05517 0.06556 3.06063 D16 -0.13148 0.00096 0.00697 0.03447 0.04135 -0.09013 D17 0.07812 0.00076 0.01409 0.04558 0.05885 0.13697 D18 -2.04158 0.00187 0.00961 0.12164 0.13535 -1.90622 D19 2.18220 -0.00174 0.00486 -0.03996 -0.03726 2.14494 D20 -3.00998 0.00035 0.00962 0.04453 0.05334 -2.95664 D21 1.15350 0.00147 0.00513 0.12060 0.12985 1.28335 D22 -0.90591 -0.00215 0.00039 -0.04100 -0.04276 -0.94867 D23 -0.00064 0.00001 -0.00046 -0.00460 -0.00569 -0.00633 D24 3.14079 -0.00018 -0.00196 -0.00907 -0.01125 3.12954 D25 3.12973 0.00048 0.00362 0.01868 0.02132 -3.13214 D26 -0.01202 0.00029 0.00212 0.01421 0.01575 0.00373 D27 -0.01211 -0.00013 -0.00010 -0.00866 -0.00855 -0.02066 D28 3.13938 -0.00029 -0.00182 -0.01374 -0.01555 3.12383 D29 3.11446 0.00038 0.00362 0.01203 0.01562 3.13008 D30 -0.01724 0.00022 0.00189 0.00695 0.00862 -0.00862 D31 0.06016 -0.00046 -0.00299 -0.01480 -0.01789 0.04227 D32 -3.08128 -0.00027 -0.00150 -0.01034 -0.01233 -3.09361 D33 -3.09130 -0.00029 -0.00127 -0.00974 -0.01091 -3.10221 D34 0.05045 -0.00010 0.00023 -0.00528 -0.00535 0.04509 D35 2.13473 0.00044 0.01076 -0.12392 -0.11539 2.01934 D36 0.19624 -0.00010 0.00583 -0.09875 -0.09553 0.10071 D37 0.10642 0.00056 -0.00582 0.05694 0.04775 0.15417 D38 -2.11036 0.00119 -0.00401 0.05536 0.04850 -2.06186 D39 -1.96770 0.00319 0.00034 0.04906 0.04781 -1.91989 D40 2.09872 0.00382 0.00215 0.04749 0.04855 2.14727 D41 -0.30493 -0.00027 -0.00963 0.06895 0.05841 -0.24652 D42 1.85276 0.00056 -0.00117 0.08145 0.08245 1.93521 D43 -2.46486 0.00131 -0.00794 0.12853 0.11937 -2.34550 Item Value Threshold Converged? Maximum Force 0.011559 0.000450 NO RMS Force 0.002840 0.000300 NO Maximum Displacement 0.323012 0.001800 NO RMS Displacement 0.079721 0.001200 NO Predicted change in Energy=-4.226669D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.889480 1.334869 0.265999 2 6 0 4.123774 2.348906 -0.373950 3 1 0 6.866287 0.798224 0.967003 4 6 0 6.271295 1.529755 0.427939 5 6 0 4.759377 3.475956 -0.904931 6 6 0 6.137039 3.630762 -0.771805 7 6 0 6.883975 2.671337 -0.085189 8 1 0 4.179300 4.230839 -1.431187 9 1 0 6.632827 4.499905 -1.199738 10 1 0 7.954245 2.820435 0.054483 11 16 0 2.548353 0.006891 0.939084 12 8 0 1.966319 1.374417 0.229510 13 8 0 2.413959 -0.000858 2.382092 14 6 0 4.360683 0.054925 0.775154 15 1 0 4.681334 -0.817896 0.169442 16 1 0 4.774439 -0.157467 1.766006 17 6 0 2.644311 2.374097 -0.497388 18 1 0 2.248625 2.197331 -1.517956 19 1 0 2.222340 3.302456 -0.056309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422713 0.000000 3 H 2.164984 3.424054 0.000000 4 C 1.404855 2.434313 1.086160 0.000000 5 C 2.443821 1.398633 3.887603 2.801810 0.000000 6 C 2.811505 2.419645 3.402723 2.423146 1.392710 7 C 2.426415 2.793932 2.148481 1.393515 2.415224 8 H 3.430953 2.159284 4.975345 3.889556 1.087788 9 H 3.899371 3.406474 4.295545 3.406145 2.155271 10 H 3.412393 3.883092 2.470968 2.153518 3.399612 11 S 2.774427 3.113044 4.389936 4.054711 4.508152 12 O 2.923657 2.443032 4.988545 4.312346 3.674861 13 O 3.519975 4.005075 4.739645 4.586996 5.328578 14 C 1.475507 2.576609 2.620562 2.438467 3.832114 15 H 2.164958 3.261101 2.832307 2.847150 4.426911 16 H 2.119038 3.359268 2.434662 2.622541 4.509534 17 C 2.589120 1.484817 4.738448 3.837207 2.419440 18 H 3.301583 2.201796 5.427275 4.518190 2.883498 19 H 3.330002 2.150722 5.374438 4.446459 2.680824 6 7 8 9 10 6 C 0.000000 7 C 1.396370 0.000000 8 H 2.151190 3.399856 0.000000 9 H 1.088275 2.156143 2.479064 0.000000 10 H 2.154441 1.089594 4.294958 2.477869 0.000000 11 S 5.379428 5.190956 5.110764 6.437752 6.158101 12 O 4.846507 5.095525 3.976726 5.795491 6.162537 13 O 6.082520 5.762737 5.963622 7.133387 6.638691 14 C 4.281954 3.735345 4.726426 5.368489 4.591415 15 H 4.774472 4.134152 5.320130 5.827691 4.895162 16 H 4.758974 3.984871 5.462002 5.825835 4.680638 17 C 3.722051 4.270013 2.583730 4.573905 5.357161 18 H 4.210847 4.874830 2.805386 4.962291 5.951043 19 H 3.993067 4.704252 2.565517 4.711020 5.753203 11 12 13 14 15 11 S 0.000000 12 O 1.646932 0.000000 13 O 1.449273 2.593332 0.000000 14 C 1.820363 2.787789 2.524895 0.000000 15 H 2.412930 3.490150 3.271752 1.109739 0.000000 16 H 2.380393 3.548665 2.444577 1.094574 1.730275 17 C 2.770618 1.409757 3.739636 3.153388 3.844859 18 H 3.305285 1.952056 4.479926 3.782730 4.225752 19 H 3.458010 1.965852 4.110279 3.976216 4.803635 16 17 18 19 16 H 0.000000 17 C 4.008642 0.000000 18 H 4.765418 1.108771 0.000000 19 H 4.669593 1.111062 1.832595 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 0.548994 -0.640708 -0.189586 2 6 0 0.778834 0.759720 -0.089157 3 1 0 1.473803 -2.592750 -0.043228 4 6 0 1.634345 -1.518583 -0.031578 5 6 0 2.079723 1.245429 0.078026 6 6 0 3.148858 0.359942 0.189848 7 6 0 2.920389 -1.017286 0.159935 8 1 0 2.260378 2.317555 0.112547 9 1 0 4.162564 0.739245 0.303295 10 1 0 3.755106 -1.704871 0.292940 11 16 0 -2.185718 -0.176734 -0.248924 12 8 0 -1.592676 1.341907 -0.015652 13 8 0 -2.783596 -0.755246 0.937777 14 6 0 -0.752536 -1.277442 -0.468354 15 1 0 -0.806970 -1.726365 -1.481776 16 1 0 -0.904931 -2.132964 0.197191 17 6 0 -0.266247 1.814454 -0.084219 18 1 0 -0.313303 2.442343 -0.996860 19 1 0 -0.199143 2.439100 0.832173 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2008349 0.7164019 0.5700032 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9104711841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.003548 -0.002489 0.002678 Ang= 0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.637255425058E-01 A.U. after 18 cycles NFock= 17 Conv=0.44D-08 -V/T= 0.9981 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 -0.003730248 0.011921647 -0.009524887 2 6 0.011862598 -0.010165724 0.005153838 3 1 0.000881537 -0.001538983 -0.000118959 4 6 0.000633942 0.005076736 -0.002138103 5 6 0.006427064 0.000965972 -0.001223163 6 6 0.003130191 0.002225651 -0.001365204 7 6 0.004020089 0.001398427 0.000445573 8 1 -0.000321908 0.001540896 -0.000028036 9 1 0.000042563 0.000699730 0.000254370 10 1 0.000471817 -0.000334072 -0.000341043 11 16 -0.002081245 -0.009742038 -0.003341015 12 8 -0.011288085 -0.010245193 0.005140288 13 8 -0.006955911 0.002658606 0.013199890 14 6 -0.005775115 0.000521296 -0.011945864 15 1 -0.000171350 0.003169703 -0.002680171 16 1 0.004233952 -0.002157867 0.010467365 17 6 -0.006198419 -0.006361805 0.006023939 18 1 0.004916076 0.005391411 -0.005071684 19 1 -0.000097547 0.004975609 -0.002907135 ------------------------------------------------------------------- Cartesian Forces: Max 0.013199890 RMS 0.005596737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017001737 RMS 0.004743672 Search for a local minimum. Step number 22 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 20 22 21 DE= 5.57D-04 DEPred=-4.23D-03 R=-1.32D-01 Trust test=-1.32D-01 RLast= 5.09D-01 DXMaxT set to 4.24D-01 ITU= -1 1 0 -1 1 0 0 -1 0 0 0 1 0 0 -1 0 0 1 0 1 ITU= 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.53522. Iteration 1 RMS(Cart)= 0.04193826 RMS(Int)= 0.00099674 Iteration 2 RMS(Cart)= 0.00115975 RMS(Int)= 0.00039287 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00039287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68854 -0.01590 -0.02226 0.00000 -0.02211 2.66643 R2 2.65479 0.00656 0.00649 0.00000 0.00655 2.66134 R3 2.78830 0.00908 -0.00731 0.00000 -0.00724 2.78107 R4 2.64303 0.01025 0.01251 0.00000 0.01258 2.65561 R5 2.80590 0.01175 0.01929 0.00000 0.01933 2.82522 R6 2.05254 0.00146 0.00368 0.00000 0.00368 2.05623 R7 2.63336 0.00204 -0.00425 0.00000 -0.00432 2.62905 R8 2.63184 0.00309 -0.00342 0.00000 -0.00346 2.62838 R9 2.05562 0.00125 0.00225 0.00000 0.00225 2.05787 R10 2.63876 -0.00103 0.00593 0.00000 0.00581 2.64457 R11 2.05654 0.00048 -0.00003 0.00000 -0.00003 2.05651 R12 2.05903 0.00037 -0.00061 0.00000 -0.00061 2.05843 R13 3.11225 0.00190 -0.00392 0.00000 -0.00400 3.10825 R14 2.73873 0.01377 0.00168 0.00000 0.00168 2.74041 R15 3.43999 0.01019 0.04463 0.00000 0.04457 3.48456 R16 2.66405 0.01700 0.01858 0.00000 0.01860 2.68265 R17 2.09710 -0.00108 0.00728 0.00000 0.00728 2.10438 R18 2.06844 0.01149 0.02887 0.00000 0.02887 2.09731 R19 2.09527 0.00205 0.00203 0.00000 0.00203 2.09730 R20 2.09960 0.00304 0.00758 0.00000 0.00758 2.10718 A1 2.07413 -0.00014 -0.00071 0.00000 -0.00062 2.07351 A2 2.19028 -0.00227 -0.02029 0.00000 -0.01979 2.17049 A3 2.01869 0.00242 0.02055 0.00000 0.02009 2.03877 A4 2.09501 -0.00197 -0.00576 0.00000 -0.00564 2.08937 A5 2.19660 -0.00380 -0.01753 0.00000 -0.01725 2.17935 A6 1.99059 0.00581 0.02316 0.00000 0.02277 2.01336 A7 2.09739 -0.00240 -0.00836 0.00000 -0.00842 2.08896 A8 2.09862 0.00457 0.00758 0.00000 0.00779 2.10641 A9 2.08707 -0.00217 0.00081 0.00000 0.00074 2.08781 A10 2.09765 0.00377 0.00623 0.00000 0.00645 2.10410 A11 2.09501 -0.00132 -0.00380 0.00000 -0.00388 2.09113 A12 2.09048 -0.00245 -0.00246 0.00000 -0.00254 2.08794 A13 2.09412 -0.00286 -0.00380 0.00000 -0.00379 2.09033 A14 2.09652 0.00132 0.00219 0.00000 0.00219 2.09871 A15 2.09255 0.00154 0.00159 0.00000 0.00159 2.09413 A16 2.10452 -0.00333 -0.00736 0.00000 -0.00735 2.09717 A17 2.09066 0.00151 0.00433 0.00000 0.00433 2.09499 A18 2.08798 0.00182 0.00304 0.00000 0.00304 2.09102 A19 1.98302 -0.00329 -0.00328 0.00000 -0.00282 1.98020 A20 1.86621 -0.00779 -0.00534 0.00000 -0.00522 1.86099 A21 1.75395 0.01088 0.01282 0.00000 0.01250 1.76645 A22 2.26660 -0.00368 -0.04539 0.00000 -0.04526 2.22134 A23 1.99409 0.01079 0.02683 0.00000 0.02744 2.02153 A24 1.92327 -0.00192 0.01880 0.00000 0.01878 1.94205 A25 1.89238 -0.00247 0.01657 0.00000 0.01653 1.90891 A26 1.80519 0.00221 -0.02877 0.00000 -0.02915 1.77605 A27 2.00898 0.00746 0.04985 0.00000 0.05036 2.05935 A28 2.01462 -0.00906 -0.05665 0.00000 -0.05580 1.95883 A29 1.93863 -0.00119 -0.00778 0.00000 -0.00641 1.93222 A30 1.76188 0.00386 0.03650 0.00000 0.03565 1.79753 A31 1.77742 0.00093 0.01687 0.00000 0.01721 1.79463 A32 1.94237 -0.00023 -0.03536 0.00000 -0.03381 1.90856 A33 3.72847 0.00029 -0.00996 0.00000 -0.01037 3.71809 A34 3.69757 -0.00027 -0.01219 0.00000 -0.01262 3.68495 A35 4.17083 0.00604 0.03775 0.00000 0.03774 4.20857 A36 4.30797 0.00455 0.02253 0.00000 0.02236 4.33033 D1 0.07082 -0.00082 0.04369 0.00000 0.04384 0.11467 D2 -3.02016 -0.00187 0.04600 0.00000 0.04626 -2.97389 D3 -3.05606 -0.00121 0.06105 0.00000 0.06120 -2.99486 D4 0.13614 -0.00226 0.06337 0.00000 0.06362 0.19976 D5 3.07604 0.00057 -0.01581 0.00000 -0.01582 3.06022 D6 -0.04968 0.00033 -0.03029 0.00000 -0.03029 -0.07997 D7 -0.07884 0.00088 -0.03255 0.00000 -0.03219 -0.11103 D8 3.07863 0.00065 -0.04703 0.00000 -0.04667 3.03197 D9 -0.27209 0.00045 -0.02831 0.00000 -0.02804 -0.30013 D10 -2.37144 -0.00031 -0.04502 0.00000 -0.04439 -2.41583 D11 2.88379 0.00009 -0.01093 0.00000 -0.01085 2.87294 D12 0.78445 -0.00067 -0.02764 0.00000 -0.02720 0.75725 D13 -0.03604 0.00032 -0.03188 0.00000 -0.03181 -0.06785 D14 3.09638 0.00039 -0.01892 0.00000 -0.01888 3.07750 D15 3.06063 0.00101 -0.03509 0.00000 -0.03504 3.02559 D16 -0.09013 0.00108 -0.02213 0.00000 -0.02211 -0.11224 D17 0.13697 -0.00046 -0.03150 0.00000 -0.03125 0.10572 D18 -1.90622 -0.00447 -0.07245 0.00000 -0.07357 -1.97979 D19 2.14494 0.00470 0.01994 0.00000 0.02050 2.16544 D20 -2.95664 -0.00128 -0.02855 0.00000 -0.02827 -2.98491 D21 1.28335 -0.00528 -0.06950 0.00000 -0.07058 1.21277 D22 -0.94867 0.00388 0.02289 0.00000 0.02348 -0.92519 D23 -0.00633 0.00005 0.00304 0.00000 0.00318 -0.00315 D24 3.12954 0.00005 0.00602 0.00000 0.00607 3.13562 D25 -3.13214 -0.00018 -0.01141 0.00000 -0.01120 3.13985 D26 0.00373 -0.00018 -0.00843 0.00000 -0.00831 -0.00457 D27 -0.02066 0.00016 0.00458 0.00000 0.00453 -0.01612 D28 3.12383 0.00005 0.00832 0.00000 0.00833 3.13215 D29 3.13008 0.00009 -0.00836 0.00000 -0.00836 3.12172 D30 -0.00862 -0.00002 -0.00461 0.00000 -0.00457 -0.01319 D31 0.04227 -0.00060 0.00958 0.00000 0.00960 0.05187 D32 -3.09361 -0.00060 0.00660 0.00000 0.00671 -3.08690 D33 -3.10221 -0.00049 0.00584 0.00000 0.00582 -3.09639 D34 0.04509 -0.00049 0.00287 0.00000 0.00293 0.04802 D35 2.01934 0.00321 0.06176 0.00000 0.06227 2.08161 D36 0.10071 -0.00371 0.05113 0.00000 0.05172 0.15244 D37 0.15417 0.00085 -0.02556 0.00000 -0.02475 0.12942 D38 -2.06186 0.00189 -0.02596 0.00000 -0.02523 -2.08709 D39 -1.91989 0.00257 -0.02559 0.00000 -0.02523 -1.94512 D40 2.14727 0.00361 -0.02599 0.00000 -0.02571 2.12156 D41 -0.24652 0.00298 -0.03126 0.00000 -0.03110 -0.27762 D42 1.93521 -0.00132 -0.04413 0.00000 -0.04478 1.89043 D43 -2.34550 -0.00004 -0.06389 0.00000 -0.06353 -2.40903 Item Value Threshold Converged? Maximum Force 0.017002 0.000450 NO RMS Force 0.004744 0.000300 NO Maximum Displacement 0.173399 0.001800 NO RMS Displacement 0.042343 0.001200 NO Predicted change in Energy=-1.638284D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.893380 1.352587 0.279453 2 6 0 4.130899 2.349701 -0.365023 3 1 0 6.862630 0.839145 1.016843 4 6 0 6.274828 1.562439 0.455314 5 6 0 4.776481 3.458558 -0.938168 6 6 0 6.151323 3.622538 -0.806042 7 6 0 6.896135 2.686179 -0.080139 8 1 0 4.196381 4.198387 -1.487720 9 1 0 6.647376 4.478519 -1.259398 10 1 0 7.964284 2.840743 0.067111 11 16 0 2.516356 -0.012273 0.925377 12 8 0 1.921262 1.380135 0.283134 13 8 0 2.369317 -0.092616 2.365826 14 6 0 4.350677 0.070446 0.756340 15 1 0 4.702599 -0.780095 0.129593 16 1 0 4.763166 -0.196120 1.751609 17 6 0 2.638003 2.367010 -0.443240 18 1 0 2.270256 2.228963 -1.481247 19 1 0 2.232613 3.320635 -0.031361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411015 0.000000 3 H 2.164558 3.413749 0.000000 4 C 1.408320 2.426761 1.088108 0.000000 5 C 2.435443 1.405289 3.877553 2.789643 0.000000 6 C 2.813077 2.428318 3.402374 2.418736 1.390877 7 C 2.432859 2.800162 2.148494 1.391231 2.413653 8 H 3.421591 2.163880 4.966510 3.878601 1.088976 9 H 3.900771 3.415322 4.297982 3.403315 2.154937 10 H 3.419086 3.888792 2.474273 2.153839 3.399172 11 S 2.816079 3.138598 4.429827 4.102047 4.541765 12 O 2.972247 2.498531 5.024750 4.360782 3.736803 13 O 3.579449 4.065172 4.783074 4.652127 5.414948 14 C 1.471676 2.549659 2.639823 2.453368 3.812082 15 H 2.146436 3.219799 2.841634 2.839976 4.371699 16 H 2.140722 3.370622 2.453447 2.656696 4.537814 17 C 2.576444 1.495044 4.723737 3.831610 2.451432 18 H 3.278549 2.173138 5.409431 4.497902 2.843942 19 H 3.324078 2.158132 5.356639 4.434818 2.704179 6 7 8 9 10 6 C 0.000000 7 C 1.399446 0.000000 8 H 2.148973 3.399519 0.000000 9 H 1.088257 2.159865 2.477494 0.000000 10 H 2.158803 1.089272 4.296253 2.485193 0.000000 11 S 5.424265 5.241676 5.135677 6.481186 6.209367 12 O 4.909999 5.156266 4.031704 5.857946 6.220784 13 O 6.177920 5.847780 6.049850 7.234591 6.722525 14 C 4.277934 3.744477 4.701011 5.363686 4.605185 15 H 4.728361 4.107389 5.259015 5.776199 4.873701 16 H 4.801116 4.026475 5.488733 5.871001 4.723053 17 C 3.748519 4.285488 2.621722 4.604308 5.371606 18 H 4.178593 4.854988 2.754748 4.926347 5.932423 19 H 4.005941 4.706735 2.597656 4.726404 5.752568 11 12 13 14 15 11 S 0.000000 12 O 1.644814 0.000000 13 O 1.450162 2.589856 0.000000 14 C 1.843950 2.800226 2.557894 0.000000 15 H 2.449995 3.525053 3.304174 1.113589 0.000000 16 H 2.400961 3.566148 2.473558 1.109849 1.725001 17 C 2.747526 1.419598 3.743368 3.105874 3.807225 18 H 3.297809 1.988805 4.494387 3.740875 4.191125 19 H 3.479099 1.990323 4.173185 3.958585 4.789856 16 17 18 19 16 H 0.000000 17 C 3.987896 0.000000 18 H 4.748367 1.109844 0.000000 19 H 4.685108 1.115072 1.815306 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 0.571747 -0.639206 -0.165948 2 6 0 0.791643 0.752039 -0.082007 3 1 0 1.497921 -2.586070 0.027010 4 6 0 1.663470 -1.510722 0.012840 5 6 0 2.102548 1.244038 0.037579 6 6 0 3.177967 0.369816 0.154825 7 6 0 2.951952 -1.011136 0.173305 8 1 0 2.279232 2.318576 0.042158 9 1 0 4.191908 0.756150 0.238318 10 1 0 3.787851 -1.694731 0.316430 11 16 0 -2.203088 -0.169326 -0.264965 12 8 0 -1.632915 1.344058 0.035006 13 8 0 -2.848294 -0.780745 0.880829 14 6 0 -0.728728 -1.257755 -0.469253 15 1 0 -0.739385 -1.706716 -1.488273 16 1 0 -0.911376 -2.145682 0.171052 17 6 0 -0.286568 1.787044 -0.044819 18 1 0 -0.287375 2.425400 -0.952703 19 1 0 -0.183871 2.431088 0.859640 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2362358 0.7004276 0.5599196 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 339.9586881417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001622 -0.001118 0.001248 Ang= 0.27 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001928 0.001369 -0.001430 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) = -0.658864620941E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9981 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 -0.001951022 0.008980917 -0.005270534 2 6 0.003479652 -0.005240887 0.004776928 3 1 0.000500976 -0.000798373 -0.000278851 4 6 0.001606711 0.001043460 -0.001517305 5 6 0.000988668 0.000335547 0.000446435 6 6 0.002233225 0.001000022 -0.000991821 7 6 0.002234479 0.001324871 0.000390600 8 1 -0.000324152 0.000775323 0.000241270 9 1 0.000015574 0.000408506 0.000178938 10 1 0.000286475 -0.000228207 -0.000275512 11 16 0.007731865 -0.012544511 -0.003835957 12 8 -0.001900862 0.002053937 -0.001796133 13 8 -0.004755784 0.002330008 0.010846034 14 6 -0.005947569 -0.006002215 -0.001987443 15 1 -0.003809170 0.003813245 -0.001767177 16 1 0.000690886 0.001327531 0.003567452 17 6 -0.002984881 -0.000695133 0.000406468 18 1 0.001377627 0.001518287 -0.002563853 19 1 0.000527302 0.000597670 -0.000569540 ------------------------------------------------------------------- Cartesian Forces: Max 0.012544511 RMS 0.003579413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011126516 RMS 0.002560314 Search for a local minimum. Step number 23 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 22 21 23 ITU= 0 -1 1 0 -1 1 0 0 -1 0 0 0 1 0 0 -1 0 0 1 0 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00733 0.00803 0.01169 0.01480 0.02066 Eigenvalues --- 0.02259 0.02382 0.02460 0.02756 0.02913 Eigenvalues --- 0.03249 0.05084 0.05156 0.07864 0.08794 Eigenvalues --- 0.09601 0.09714 0.10151 0.11007 0.11124 Eigenvalues --- 0.11243 0.12113 0.15138 0.16229 0.16866 Eigenvalues --- 0.18122 0.20751 0.22636 0.24607 0.24783 Eigenvalues --- 0.25757 0.25932 0.26258 0.27189 0.27596 Eigenvalues --- 0.29117 0.30446 0.35461 0.37771 0.43555 Eigenvalues --- 0.47676 0.48522 0.50924 0.56045 0.58820 Eigenvalues --- 0.60074 0.69194 0.71299 0.75786 0.86044 Eigenvalues --- 1.79524 RFO step: Lambda=-1.88388596D-03 EMin= 7.32777231D-03 Quartic linear search produced a step of 0.00026. Iteration 1 RMS(Cart)= 0.04393514 RMS(Int)= 0.00084449 Iteration 2 RMS(Cart)= 0.00122520 RMS(Int)= 0.00033295 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00033295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66643 -0.00754 0.00001 -0.00988 -0.01009 2.65634 R2 2.66134 0.00443 0.00000 0.00056 0.00049 2.66183 R3 2.78107 0.00777 0.00000 0.02933 0.02944 2.81051 R4 2.65561 0.00365 0.00000 -0.00088 -0.00096 2.65465 R5 2.82522 0.00247 0.00000 -0.00263 -0.00280 2.82242 R6 2.05623 0.00066 0.00000 0.00074 0.00074 2.05697 R7 2.62905 0.00170 0.00000 0.00096 0.00104 2.63009 R8 2.62838 0.00242 0.00000 0.00008 0.00015 2.62852 R9 2.05787 0.00058 0.00000 -0.00020 -0.00020 2.05767 R10 2.64457 -0.00017 0.00000 0.00223 0.00238 2.64695 R11 2.05651 0.00025 0.00000 -0.00022 -0.00022 2.05629 R12 2.05843 0.00021 0.00000 -0.00020 -0.00020 2.05823 R13 3.10825 0.00682 0.00000 0.01613 0.01615 3.12439 R14 2.74041 0.01113 0.00000 -0.00472 -0.00472 2.73568 R15 3.48456 -0.00198 -0.00001 -0.00903 -0.00890 3.47566 R16 2.68265 0.00456 0.00000 -0.00259 -0.00266 2.67999 R17 2.10438 -0.00312 0.00000 0.00153 0.00153 2.10591 R18 2.09731 0.00314 -0.00001 -0.00472 -0.00473 2.09259 R19 2.09730 0.00175 0.00000 0.00220 0.00220 2.09950 R20 2.10718 0.00011 0.00000 0.00391 0.00391 2.11109 A1 2.07351 -0.00011 0.00000 -0.00908 -0.00945 2.06406 A2 2.17049 -0.00077 0.00000 0.00715 0.00685 2.17734 A3 2.03877 0.00089 0.00000 0.00128 0.00169 2.04046 A4 2.08937 -0.00039 0.00000 0.01621 0.01601 2.10538 A5 2.17935 -0.00106 0.00000 -0.02614 -0.02678 2.15256 A6 2.01336 0.00147 -0.00001 0.01101 0.01158 2.02495 A7 2.08896 -0.00088 0.00000 -0.00323 -0.00306 2.08591 A8 2.10641 0.00179 0.00000 0.00498 0.00463 2.11103 A9 2.08781 -0.00091 0.00000 -0.00175 -0.00157 2.08624 A10 2.10410 0.00177 0.00000 -0.00559 -0.00593 2.09817 A11 2.09113 -0.00079 0.00000 0.00093 0.00110 2.09223 A12 2.08794 -0.00098 0.00000 0.00467 0.00484 2.09278 A13 2.09033 -0.00129 0.00000 -0.00199 -0.00211 2.08822 A14 2.09871 0.00059 0.00000 0.00123 0.00129 2.09999 A15 2.09413 0.00070 0.00000 0.00078 0.00084 2.09497 A16 2.09717 -0.00167 0.00000 0.00116 0.00104 2.09822 A17 2.09499 0.00077 0.00000 -0.00078 -0.00072 2.09427 A18 2.09102 0.00090 0.00000 -0.00038 -0.00032 2.09070 A19 1.98020 -0.00269 0.00000 -0.03771 -0.03770 1.94251 A20 1.86099 -0.00632 0.00000 -0.00460 -0.00473 1.85626 A21 1.76645 0.00702 0.00000 0.03419 0.03469 1.80114 A22 2.22134 0.00235 0.00001 -0.02159 -0.02219 2.19915 A23 2.02153 0.00566 -0.00001 0.00578 0.00547 2.02700 A24 1.94205 -0.00294 0.00000 -0.03248 -0.03252 1.90953 A25 1.90891 -0.00409 0.00000 -0.02121 -0.02150 1.88741 A26 1.77605 0.00352 0.00001 0.04003 0.04010 1.81614 A27 2.05935 0.00069 -0.00001 0.02897 0.02766 2.08701 A28 1.95883 -0.00272 0.00001 -0.00047 -0.00053 1.95830 A29 1.93222 -0.00027 0.00000 -0.01968 -0.01943 1.91279 A30 1.79753 0.00204 -0.00001 0.01452 0.01477 1.81229 A31 1.79463 0.00053 0.00000 -0.02328 -0.02298 1.77165 A32 1.90856 0.00008 0.00001 -0.00067 -0.00074 1.90782 A33 3.71809 0.00058 0.00000 0.00755 0.00758 3.72568 A34 3.68495 -0.00058 0.00000 0.01881 0.01860 3.70355 A35 4.20857 0.00086 -0.00001 -0.01705 -0.01657 4.19200 A36 4.33033 0.00121 -0.00001 -0.01472 -0.01468 4.31565 D1 0.11467 -0.00123 -0.00001 -0.05889 -0.05865 0.05602 D2 -2.97389 -0.00192 -0.00001 -0.08509 -0.08445 -3.05835 D3 -2.99486 -0.00165 -0.00001 -0.03390 -0.03360 -3.02846 D4 0.19976 -0.00233 -0.00001 -0.06010 -0.05940 0.14036 D5 3.06022 0.00055 0.00000 0.03885 0.03865 3.09887 D6 -0.07997 0.00069 0.00001 0.04032 0.04002 -0.03995 D7 -0.11103 0.00091 0.00001 0.01586 0.01569 -0.09534 D8 3.03197 0.00105 0.00001 0.01734 0.01706 3.04902 D9 -0.30013 0.00062 0.00001 0.01060 0.01127 -0.28886 D10 -2.41583 0.00034 0.00001 0.02758 0.02763 -2.38820 D11 2.87294 0.00023 0.00000 0.03531 0.03621 2.90915 D12 0.75725 -0.00005 0.00001 0.05230 0.05256 0.80981 D13 -0.06785 0.00070 0.00001 0.03506 0.03497 -0.03288 D14 3.07750 0.00047 0.00000 0.03439 0.03442 3.11191 D15 3.02559 0.00125 0.00001 0.05772 0.05781 3.08340 D16 -0.11224 0.00102 0.00001 0.05705 0.05725 -0.05500 D17 0.10572 0.00014 0.00001 0.09542 0.09587 0.20159 D18 -1.97979 -0.00090 0.00002 0.05361 0.05358 -1.92621 D19 2.16544 0.00112 0.00000 0.06908 0.06873 2.23416 D20 -2.98491 -0.00047 0.00001 0.07003 0.07098 -2.91393 D21 1.21277 -0.00151 0.00002 0.02822 0.02868 1.24146 D22 -0.92519 0.00051 -0.00001 0.04369 0.04383 -0.88136 D23 -0.00315 -0.00002 0.00000 0.00371 0.00353 0.00038 D24 3.13562 -0.00009 0.00000 0.00274 0.00276 3.13837 D25 3.13985 0.00012 0.00000 0.00519 0.00490 -3.13844 D26 -0.00457 0.00004 0.00000 0.00421 0.00412 -0.00045 D27 -0.01612 0.00000 0.00000 0.00809 0.00835 -0.00777 D28 3.13215 -0.00014 0.00000 0.00400 0.00417 3.13632 D29 3.12172 0.00023 0.00000 0.00875 0.00890 3.13062 D30 -0.01319 0.00009 0.00000 0.00466 0.00472 -0.00847 D31 0.05187 -0.00053 0.00000 -0.02807 -0.02795 0.02392 D32 -3.08690 -0.00046 0.00000 -0.02710 -0.02718 -3.11408 D33 -3.09639 -0.00039 0.00000 -0.02399 -0.02378 -3.12017 D34 0.04802 -0.00031 0.00000 -0.02301 -0.02300 0.02502 D35 2.08161 0.00156 -0.00001 0.05510 0.05457 2.13617 D36 0.15244 -0.00188 -0.00001 0.03515 0.03415 0.18659 D37 0.12942 0.00058 0.00001 -0.00196 -0.00212 0.12730 D38 -2.08709 0.00135 0.00001 0.00084 0.00082 -2.08627 D39 -1.94512 0.00288 0.00001 0.02647 0.02630 -1.91882 D40 2.12156 0.00365 0.00001 0.02927 0.02924 2.15080 D41 -0.27762 0.00115 0.00001 -0.08403 -0.08463 -0.36225 D42 1.89043 -0.00031 0.00001 -0.05446 -0.05420 1.83622 D43 -2.40903 0.00068 0.00001 -0.05830 -0.05814 -2.46716 Item Value Threshold Converged? Maximum Force 0.011127 0.000450 NO RMS Force 0.002560 0.000300 NO Maximum Displacement 0.149649 0.001800 NO RMS Displacement 0.044136 0.001200 NO Predicted change in Energy=-1.022499D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.894387 1.360325 0.286150 2 6 0 4.143139 2.362102 -0.352591 3 1 0 6.878661 0.808294 0.947583 4 6 0 6.283317 1.552068 0.421088 5 6 0 4.775001 3.490580 -0.900953 6 6 0 6.151945 3.648307 -0.783037 7 6 0 6.904766 2.680281 -0.106161 8 1 0 4.184298 4.245595 -1.417346 9 1 0 6.643784 4.519309 -1.211409 10 1 0 7.979417 2.814228 0.009896 11 16 0 2.513183 -0.018480 0.944669 12 8 0 1.918011 1.379305 0.292319 13 8 0 2.315372 -0.055582 2.378273 14 6 0 4.342527 0.068768 0.775298 15 1 0 4.674303 -0.790671 0.148264 16 1 0 4.758273 -0.153080 1.777375 17 6 0 2.654320 2.325137 -0.465649 18 1 0 2.316782 2.149772 -1.509514 19 1 0 2.226477 3.288625 -0.095994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405675 0.000000 3 H 2.163232 3.404094 0.000000 4 C 1.408580 2.415595 1.088500 0.000000 5 C 2.441609 1.404782 3.877773 2.789379 0.000000 6 C 2.821254 2.423821 3.404238 2.421031 1.390955 7 C 2.436763 2.790798 2.148347 1.391781 2.413333 8 H 3.425042 2.164011 4.966641 3.878248 1.088872 9 H 3.909252 3.412380 4.299773 3.405804 2.155694 10 H 3.421631 3.879800 2.472790 2.153807 3.399320 11 S 2.829290 3.163354 4.443080 4.117604 4.564607 12 O 2.976443 2.516543 5.036216 4.370620 3.747502 13 O 3.610137 4.079650 4.859708 4.707409 5.420181 14 C 1.487257 2.563449 2.647368 2.468260 3.834794 15 H 2.166618 3.236197 2.838097 2.855134 4.409094 16 H 2.129007 3.352803 2.471607 2.659474 4.522165 17 C 2.552247 1.493563 4.705645 3.814912 2.458666 18 H 3.239087 2.172357 5.352348 4.451727 2.865477 19 H 3.313928 2.144266 5.374375 4.443079 2.680246 6 7 8 9 10 6 C 0.000000 7 C 1.400705 0.000000 8 H 2.151915 3.401524 0.000000 9 H 1.088142 2.161413 2.483224 0.000000 10 H 2.159649 1.089168 4.299856 2.486524 0.000000 11 S 5.447099 5.260566 5.153064 6.504004 6.227178 12 O 4.922495 5.169047 4.034182 5.869732 6.235335 13 O 6.199353 5.892359 6.033219 7.249179 6.776904 14 C 4.302964 3.763248 4.720022 5.389814 4.620645 15 H 4.770249 4.133667 5.296718 5.824385 4.892671 16 H 4.790467 4.022819 5.466629 5.858259 4.722782 17 C 3.752985 4.280380 2.633386 4.613716 5.368614 18 H 4.181131 4.827053 2.808662 4.942319 5.900470 19 H 4.001337 4.717687 2.548495 4.719251 5.773438 11 12 13 14 15 11 S 0.000000 12 O 1.653358 0.000000 13 O 1.447662 2.562811 0.000000 14 C 1.839239 2.798045 2.587344 0.000000 15 H 2.429194 3.510939 3.328341 1.114398 0.000000 16 H 2.398322 3.552560 2.517608 1.107348 1.751451 17 C 2.738878 1.418190 3.724326 3.079155 3.763706 18 H 3.280686 1.999809 4.469729 3.695211 4.117322 19 H 3.478810 1.972674 4.160964 3.950227 4.763630 16 17 18 19 16 H 0.000000 17 C 3.949600 0.000000 18 H 4.697622 1.111008 0.000000 19 H 4.665280 1.117141 1.817465 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 0.578749 -0.639435 -0.156707 2 6 0 0.804929 0.745603 -0.076483 3 1 0 1.523409 -2.581508 -0.032032 4 6 0 1.681019 -1.504639 -0.013460 5 6 0 2.107143 1.250614 0.073899 6 6 0 3.186865 0.380726 0.184587 7 6 0 2.968106 -1.002469 0.154736 8 1 0 2.271190 2.326552 0.106881 9 1 0 4.196807 0.770096 0.296209 10 1 0 3.808785 -1.685793 0.267039 11 16 0 -2.212153 -0.186978 -0.261738 12 8 0 -1.638991 1.337645 0.022168 13 8 0 -2.869318 -0.728162 0.909150 14 6 0 -0.736363 -1.267969 -0.452270 15 1 0 -0.764317 -1.716749 -1.471926 16 1 0 -0.892898 -2.129743 0.225272 17 6 0 -0.291338 1.759446 -0.108901 18 1 0 -0.288358 2.351072 -1.049277 19 1 0 -0.188349 2.450608 0.762703 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2562123 0.6929416 0.5572634 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 339.7219986227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004789 0.000084 -0.000409 Ang= 0.55 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) = -0.668799118323E-01 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 0.9981 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 -0.000053871 -0.001094334 -0.005501824 2 6 -0.001392370 -0.008516071 0.005059401 3 1 0.000575301 -0.000577832 -0.000141807 4 6 0.001995960 0.000222796 0.000254473 5 6 0.001646577 0.000105600 0.000884868 6 6 0.002024627 0.000309820 -0.000622823 7 6 0.001209281 0.001216557 0.000477028 8 1 -0.000114460 0.000548131 0.000019575 9 1 0.000066458 0.000267918 0.000052472 10 1 0.000228537 -0.000134611 -0.000146653 11 16 0.005307279 -0.011927056 -0.006908245 12 8 0.000860438 0.001278119 -0.002006263 13 8 -0.003124631 0.002004980 0.012711459 14 6 -0.002804698 0.004308199 -0.003736155 15 1 -0.002089260 0.005331472 -0.000195547 16 1 0.001226678 -0.001160072 0.003529192 17 6 -0.006733602 0.005751029 -0.000565052 18 1 0.001768206 0.000696729 -0.001499113 19 1 -0.000596448 0.001368626 -0.001664984 ------------------------------------------------------------------- Cartesian Forces: Max 0.012711459 RMS 0.003569069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012963585 RMS 0.002376529 Search for a local minimum. Step number 24 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 21 23 24 DE= -9.93D-04 DEPred=-1.02D-03 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 7.1352D-01 9.0642D-01 Trust test= 9.72D-01 RLast= 3.02D-01 DXMaxT set to 7.14D-01 ITU= 1 0 -1 1 0 -1 1 0 0 -1 0 0 0 1 0 0 -1 0 0 1 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00773 0.00852 0.01166 0.01428 0.01789 Eigenvalues --- 0.02291 0.02382 0.02461 0.02746 0.02917 Eigenvalues --- 0.03258 0.05190 0.05623 0.08012 0.09556 Eigenvalues --- 0.09686 0.09963 0.10515 0.11007 0.11145 Eigenvalues --- 0.11259 0.12058 0.15156 0.16323 0.17998 Eigenvalues --- 0.18607 0.20792 0.22439 0.24142 0.24779 Eigenvalues --- 0.25675 0.25962 0.26254 0.27181 0.27597 Eigenvalues --- 0.28722 0.30633 0.35484 0.36576 0.42258 Eigenvalues --- 0.47089 0.48793 0.51883 0.55177 0.58314 Eigenvalues --- 0.60124 0.63276 0.71532 0.73120 0.86045 Eigenvalues --- 1.70561 RFO step: Lambda=-2.01545773D-03 EMin= 7.72531985D-03 Quartic linear search produced a step of 0.05717. Iteration 1 RMS(Cart)= 0.03799864 RMS(Int)= 0.00053455 Iteration 2 RMS(Cart)= 0.00076172 RMS(Int)= 0.00014851 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00014851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65634 -0.00339 -0.00058 -0.00408 -0.00492 2.65142 R2 2.66183 0.00380 0.00003 0.01026 0.01024 2.67207 R3 2.81051 -0.00315 0.00168 -0.00810 -0.00650 2.80401 R4 2.65465 0.00341 -0.00005 0.00700 0.00689 2.66154 R5 2.82242 0.00412 -0.00016 0.00957 0.00931 2.83174 R6 2.05697 0.00064 0.00004 0.00263 0.00267 2.05964 R7 2.63009 0.00048 0.00006 -0.00030 -0.00019 2.62990 R8 2.62852 0.00237 0.00001 0.00273 0.00279 2.63132 R9 2.05767 0.00043 -0.00001 0.00250 0.00249 2.06016 R10 2.64695 -0.00064 0.00014 0.00307 0.00331 2.65026 R11 2.05629 0.00022 -0.00001 0.00019 0.00018 2.05647 R12 2.05823 0.00019 -0.00001 -0.00045 -0.00046 2.05777 R13 3.12439 0.00731 0.00092 0.02521 0.02629 3.15068 R14 2.73568 0.01296 -0.00027 0.02812 0.02785 2.76354 R15 3.47566 -0.00122 -0.00051 -0.01719 -0.01760 3.45806 R16 2.67999 0.00380 -0.00015 0.00170 0.00158 2.68157 R17 2.10591 -0.00462 0.00009 0.00307 0.00315 2.10906 R18 2.09259 0.00389 -0.00027 0.00750 0.00723 2.09982 R19 2.09950 0.00076 0.00013 0.00875 0.00887 2.10837 R20 2.11109 0.00086 0.00022 -0.00176 -0.00154 2.10956 A1 2.06406 0.00209 -0.00054 0.00789 0.00716 2.07122 A2 2.17734 -0.00140 0.00039 -0.00256 -0.00248 2.17486 A3 2.04046 -0.00064 0.00010 -0.00503 -0.00446 2.03600 A4 2.10538 -0.00347 0.00092 -0.01411 -0.01339 2.09199 A5 2.15256 0.00321 -0.00153 0.01792 0.01607 2.16863 A6 2.02495 0.00027 0.00066 -0.00365 -0.00252 2.02242 A7 2.08591 -0.00014 -0.00017 -0.00547 -0.00552 2.08039 A8 2.11103 0.00066 0.00026 0.00348 0.00348 2.11452 A9 2.08624 -0.00052 -0.00009 0.00200 0.00204 2.08828 A10 2.09817 0.00239 -0.00034 0.01191 0.01131 2.10947 A11 2.09223 -0.00100 0.00006 -0.00783 -0.00763 2.08460 A12 2.09278 -0.00139 0.00028 -0.00408 -0.00368 2.08911 A13 2.08822 -0.00023 -0.00012 -0.00081 -0.00103 2.08719 A14 2.09999 0.00010 0.00007 -0.00044 -0.00032 2.09967 A15 2.09497 0.00013 0.00005 0.00126 0.00135 2.09632 A16 2.09822 -0.00142 0.00006 -0.00624 -0.00627 2.09194 A17 2.09427 0.00065 -0.00004 0.00240 0.00241 2.09667 A18 2.09070 0.00077 -0.00002 0.00384 0.00386 2.09456 A19 1.94251 -0.00114 -0.00216 -0.01995 -0.02213 1.92038 A20 1.85626 -0.00460 -0.00027 -0.00956 -0.00979 1.84647 A21 1.80114 0.00302 0.00198 0.01011 0.01194 1.81309 A22 2.19915 0.00297 -0.00127 0.01516 0.01378 2.21293 A23 2.02700 0.00517 0.00031 0.01200 0.01187 2.03887 A24 1.90953 -0.00037 -0.00186 0.00248 0.00055 1.91008 A25 1.88741 -0.00186 -0.00123 -0.02471 -0.02585 1.86156 A26 1.81614 0.00129 0.00229 0.01698 0.01933 1.83548 A27 2.08701 -0.00473 0.00158 -0.02799 -0.02672 2.06029 A28 1.95830 -0.00179 -0.00003 -0.00447 -0.00454 1.95376 A29 1.91279 0.00202 -0.00111 0.02030 0.01917 1.93196 A30 1.81229 0.00317 0.00084 0.01482 0.01558 1.82787 A31 1.77165 0.00250 -0.00131 -0.01043 -0.01148 1.76017 A32 1.90782 -0.00069 -0.00004 0.00924 0.00914 1.91695 A33 3.72568 0.00092 0.00043 0.01946 0.01989 3.74556 A34 3.70355 -0.00057 0.00106 -0.00773 -0.00652 3.69703 A35 4.19200 0.00286 -0.00095 0.00092 -0.00016 4.19185 A36 4.31565 0.00203 -0.00084 -0.00300 -0.00367 4.31198 D1 0.05602 -0.00040 -0.00335 -0.04615 -0.04947 0.00655 D2 -3.05835 -0.00082 -0.00483 -0.05327 -0.05817 -3.11652 D3 -3.02846 -0.00142 -0.00192 -0.05244 -0.05437 -3.08283 D4 0.14036 -0.00185 -0.00340 -0.05957 -0.06307 0.07729 D5 3.09887 0.00005 0.00221 0.03239 0.03475 3.13362 D6 -0.03995 0.00016 0.00229 0.02881 0.03132 -0.00863 D7 -0.09534 0.00096 0.00090 0.03823 0.03929 -0.05606 D8 3.04902 0.00107 0.00097 0.03465 0.03586 3.08488 D9 -0.28886 0.00117 0.00064 0.04120 0.04172 -0.24713 D10 -2.38820 0.00003 0.00158 0.02480 0.02622 -2.36198 D11 2.90915 0.00007 0.00207 0.03460 0.03657 2.94572 D12 0.80981 -0.00107 0.00300 0.01820 0.02106 0.83087 D13 -0.03288 0.00029 0.00200 0.02991 0.03197 -0.00091 D14 3.11191 0.00014 0.00197 0.03136 0.03332 -3.13795 D15 3.08340 0.00074 0.00330 0.03687 0.04027 3.12367 D16 -0.05500 0.00059 0.00327 0.03833 0.04162 -0.01338 D17 0.20159 -0.00080 0.00548 0.03684 0.04232 0.24391 D18 -1.92621 0.00031 0.00306 0.04326 0.04638 -1.87983 D19 2.23416 0.00097 0.00393 0.02034 0.02418 2.25834 D20 -2.91393 -0.00115 0.00406 0.03019 0.03410 -2.87983 D21 1.24146 -0.00005 0.00164 0.03662 0.03816 1.27961 D22 -0.88136 0.00062 0.00251 0.01369 0.01596 -0.86540 D23 0.00038 -0.00007 0.00020 0.00420 0.00455 0.00493 D24 3.13837 0.00000 0.00016 0.00481 0.00500 -3.13981 D25 -3.13844 0.00003 0.00028 0.00063 0.00112 -3.13732 D26 -0.00045 0.00010 0.00024 0.00124 0.00157 0.00112 D27 -0.00777 -0.00006 0.00048 0.00448 0.00487 -0.00290 D28 3.13632 -0.00004 0.00024 0.00451 0.00470 3.14102 D29 3.13062 0.00010 0.00051 0.00302 0.00351 3.13414 D30 -0.00847 0.00011 0.00027 0.00305 0.00334 -0.00513 D31 0.02392 -0.00007 -0.00160 -0.02140 -0.02302 0.00089 D32 -3.11408 -0.00014 -0.00155 -0.02200 -0.02347 -3.13755 D33 -3.12017 -0.00008 -0.00136 -0.02143 -0.02285 3.14017 D34 0.02502 -0.00016 -0.00131 -0.02203 -0.02330 0.00172 D35 2.13617 -0.00004 0.00312 -0.00182 0.00145 2.13762 D36 0.18659 -0.00058 0.00195 0.00086 0.00282 0.18941 D37 0.12730 0.00009 -0.00012 -0.00990 -0.01012 0.11717 D38 -2.08627 0.00161 0.00005 0.01532 0.01527 -2.07100 D39 -1.91882 0.00192 0.00150 0.01189 0.01341 -1.90540 D40 2.15080 0.00343 0.00167 0.03711 0.03881 2.18961 D41 -0.36225 0.00183 -0.00484 -0.00789 -0.01249 -0.37474 D42 1.83622 -0.00120 -0.00310 -0.02095 -0.02410 1.81212 D43 -2.46716 -0.00002 -0.00332 -0.00981 -0.01330 -2.48046 Item Value Threshold Converged? Maximum Force 0.012964 0.000450 NO RMS Force 0.002377 0.000300 NO Maximum Displacement 0.131268 0.001800 NO RMS Displacement 0.038093 0.001200 NO Predicted change in Energy=-1.053028D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.894811 1.360023 0.283505 2 6 0 4.136119 2.358252 -0.346204 3 1 0 6.890369 0.770198 0.884124 4 6 0 6.293678 1.536769 0.389921 5 6 0 4.773938 3.502714 -0.862980 6 6 0 6.153337 3.660732 -0.757353 7 6 0 6.917521 2.669168 -0.125126 8 1 0 4.177328 4.275657 -1.347882 9 1 0 6.636770 4.548492 -1.160379 10 1 0 7.996272 2.787472 -0.035367 11 16 0 2.524315 -0.027210 0.959375 12 8 0 1.923478 1.367695 0.271608 13 8 0 2.296710 -0.011714 2.403871 14 6 0 4.343999 0.082872 0.800429 15 1 0 4.663306 -0.782957 0.172744 16 1 0 4.763315 -0.119251 1.809403 17 6 0 2.646159 2.314460 -0.499757 18 1 0 2.341428 2.113293 -1.554017 19 1 0 2.185112 3.268216 -0.147656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403072 0.000000 3 H 2.165845 3.409035 0.000000 4 C 1.413998 2.423175 1.089912 0.000000 5 C 2.433139 1.408426 3.872763 2.782860 0.000000 6 C 2.821442 2.436117 3.404828 2.418089 1.392432 7 C 2.443807 2.807444 2.150677 1.391683 2.415403 8 H 3.417181 2.163676 4.962931 3.873035 1.090190 9 H 3.909675 3.422468 4.303466 3.404647 2.156905 10 H 3.429045 3.896362 2.477475 2.154984 3.402933 11 S 2.828509 3.161151 4.438912 4.120485 4.565320 12 O 2.971367 2.501735 5.040058 4.375069 3.737743 13 O 3.623223 4.069777 4.901298 4.735984 5.400017 14 C 1.483819 2.556431 2.638829 2.466491 3.827153 15 H 2.158293 3.227140 2.806806 2.843661 4.410436 16 H 2.129298 3.343358 2.484274 2.664459 4.501153 17 C 2.565324 1.498491 4.723683 3.834152 2.464005 18 H 3.234760 2.177092 5.333038 4.442021 2.885330 19 H 3.342091 2.161916 5.426242 4.490792 2.696052 6 7 8 9 10 6 C 0.000000 7 C 1.402458 0.000000 8 H 2.152084 3.403615 0.000000 9 H 1.088235 2.163893 2.481622 0.000000 10 H 2.163391 1.088925 4.303687 2.493009 0.000000 11 S 5.451410 5.267528 5.154663 6.507126 6.233318 12 O 4.920212 5.176070 4.019805 5.863717 6.244104 13 O 6.193042 5.910571 5.999494 7.234327 6.802230 14 C 4.301334 3.764119 4.714071 5.389186 4.620878 15 H 4.778247 4.133688 5.304531 5.839189 4.888756 16 H 4.775843 4.019738 5.443073 5.840999 4.722736 17 C 3.765514 4.302406 2.628704 4.620854 5.391021 18 H 4.190452 4.826112 2.844088 4.953293 5.893902 19 H 4.033932 4.770226 2.534641 4.741516 5.832093 11 12 13 14 15 11 S 0.000000 12 O 1.667270 0.000000 13 O 1.462400 2.566830 0.000000 14 C 1.829926 2.790940 2.602185 0.000000 15 H 2.401088 3.484500 3.342683 1.116067 0.000000 16 H 2.396693 3.555347 2.539507 1.111174 1.768944 17 C 2.761762 1.419027 3.736878 3.090814 3.757011 18 H 3.306409 2.015814 4.492498 3.698151 4.094031 19 H 3.492909 1.963725 4.157005 3.963090 4.759844 16 17 18 19 16 H 0.000000 17 C 3.967054 0.000000 18 H 4.707694 1.115704 0.000000 19 H 4.685312 1.116329 1.826508 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 0.581313 -0.635448 -0.160491 2 6 0 0.793068 0.748943 -0.075451 3 1 0 1.538522 -2.577467 -0.103939 4 6 0 1.694210 -1.500254 -0.046649 5 6 0 2.096431 1.248829 0.111690 6 6 0 3.184381 0.385989 0.215330 7 6 0 2.979664 -0.999168 0.135839 8 1 0 2.252622 2.325592 0.180234 9 1 0 4.187646 0.782199 0.359311 10 1 0 3.825060 -1.680353 0.219803 11 16 0 -2.213205 -0.210330 -0.262522 12 8 0 -1.638370 1.334136 -0.009588 13 8 0 -2.867501 -0.705742 0.947882 14 6 0 -0.732094 -1.272347 -0.427024 15 1 0 -0.769626 -1.717578 -1.449749 16 1 0 -0.876218 -2.127468 0.267746 17 6 0 -0.296682 1.774917 -0.148236 18 1 0 -0.279870 2.333170 -1.114086 19 1 0 -0.221637 2.491276 0.704634 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2408188 0.6914057 0.5568856 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 339.4091281858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002447 0.000031 -0.001287 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) = -0.680656336623E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9980 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 0.002735291 0.000508706 -0.005256314 2 6 -0.000218645 -0.002520431 0.002926088 3 1 0.000151197 0.000345826 -0.000194936 4 6 -0.000579228 0.000154442 0.000002455 5 6 0.001661836 0.000233724 0.000579300 6 6 -0.000433075 -0.000942078 -0.000076856 7 6 -0.001134883 0.000301448 0.000415695 8 1 0.000374931 0.000144035 -0.000092592 9 1 -0.000002445 -0.000051317 -0.000015272 10 1 0.000002953 0.000074195 -0.000013508 11 16 0.000308843 -0.004376117 0.004102989 12 8 -0.000721526 -0.002448995 -0.001446909 13 8 -0.000761747 0.001846482 -0.000901813 14 6 -0.002402920 -0.000306650 -0.003575596 15 1 -0.000305124 0.004599840 0.000989444 16 1 0.000903751 -0.001025431 0.001613957 17 6 -0.002440142 0.000764425 0.001794714 18 1 0.002110022 0.000860684 0.001724389 19 1 0.000750912 0.001837215 -0.002575235 ------------------------------------------------------------------- Cartesian Forces: Max 0.005256314 RMS 0.001777952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004212259 RMS 0.001126010 Search for a local minimum. Step number 25 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 23 24 25 DE= -1.19D-03 DEPred=-1.05D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 1.2000D+00 6.5239D-01 Trust test= 1.13D+00 RLast= 2.17D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 -1 1 0 -1 1 0 0 -1 0 0 0 1 0 0 -1 0 0 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00760 0.00783 0.01179 0.01513 0.01729 Eigenvalues --- 0.02293 0.02383 0.02466 0.02764 0.02902 Eigenvalues --- 0.03239 0.05156 0.05731 0.08048 0.09476 Eigenvalues --- 0.09777 0.10061 0.10918 0.11007 0.11151 Eigenvalues --- 0.11236 0.11889 0.15132 0.15951 0.16809 Eigenvalues --- 0.18171 0.20259 0.22295 0.24204 0.25155 Eigenvalues --- 0.25658 0.26082 0.26518 0.27211 0.27576 Eigenvalues --- 0.27659 0.30687 0.33847 0.37914 0.41595 Eigenvalues --- 0.47916 0.49167 0.52811 0.55465 0.58377 Eigenvalues --- 0.59771 0.61432 0.72192 0.73606 0.86589 Eigenvalues --- 1.69334 RFO step: Lambda=-9.22057264D-04 EMin= 7.59863967D-03 Quartic linear search produced a step of 0.21988. Iteration 1 RMS(Cart)= 0.02923219 RMS(Int)= 0.00043148 Iteration 2 RMS(Cart)= 0.00050124 RMS(Int)= 0.00014868 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00014868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65142 -0.00324 -0.00108 -0.01309 -0.01434 2.63709 R2 2.67207 -0.00074 0.00225 -0.00219 0.00005 2.67212 R3 2.80401 -0.00038 -0.00143 0.01000 0.00855 2.81256 R4 2.66154 0.00080 0.00151 0.00165 0.00314 2.66468 R5 2.83174 0.00025 0.00205 -0.00187 0.00006 2.83180 R6 2.05964 -0.00025 0.00059 -0.00163 -0.00104 2.05860 R7 2.62990 -0.00108 -0.00004 -0.00018 -0.00020 2.62970 R8 2.63132 -0.00124 0.00061 -0.00152 -0.00089 2.63042 R9 2.06016 -0.00006 0.00055 -0.00042 0.00013 2.06029 R10 2.65026 -0.00143 0.00073 -0.00002 0.00074 2.65100 R11 2.05647 -0.00004 0.00004 0.00010 0.00014 2.05660 R12 2.05777 0.00001 -0.00010 0.00030 0.00020 2.05797 R13 3.15068 0.00139 0.00578 0.01393 0.01982 3.17050 R14 2.76354 -0.00075 0.00612 -0.00296 0.00316 2.76670 R15 3.45806 0.00066 -0.00387 -0.00295 -0.00674 3.45132 R16 2.68157 0.00265 0.00035 -0.00142 -0.00102 2.68055 R17 2.10906 -0.00421 0.00069 -0.01383 -0.01313 2.09593 R18 2.09982 0.00199 0.00159 0.00181 0.00340 2.10322 R19 2.10837 -0.00236 0.00195 -0.00792 -0.00596 2.10241 R20 2.10956 0.00045 -0.00034 0.00174 0.00141 2.11096 A1 2.07122 0.00095 0.00157 0.00805 0.00957 2.08079 A2 2.17486 -0.00113 -0.00055 -0.00541 -0.00652 2.16834 A3 2.03600 0.00022 -0.00098 -0.00124 -0.00208 2.03392 A4 2.09199 -0.00098 -0.00294 -0.00142 -0.00436 2.08763 A5 2.16863 0.00078 0.00353 -0.01145 -0.00855 2.16009 A6 2.02242 0.00021 -0.00055 0.01331 0.01298 2.03540 A7 2.08039 0.00039 -0.00121 0.00672 0.00554 2.08592 A8 2.11452 -0.00008 0.00077 -0.00603 -0.00534 2.10918 A9 2.08828 -0.00031 0.00045 -0.00069 -0.00021 2.08807 A10 2.10947 0.00040 0.00249 -0.00190 0.00048 2.10996 A11 2.08460 0.00021 -0.00168 0.00488 0.00325 2.08785 A12 2.08911 -0.00062 -0.00081 -0.00296 -0.00373 2.08538 A13 2.08719 -0.00011 -0.00023 0.00051 0.00024 2.08744 A14 2.09967 0.00007 -0.00007 -0.00015 -0.00020 2.09947 A15 2.09632 0.00004 0.00030 -0.00036 -0.00005 2.09627 A16 2.09194 -0.00018 -0.00138 0.00082 -0.00059 2.09136 A17 2.09667 0.00017 0.00053 0.00030 0.00084 2.09751 A18 2.09456 0.00002 0.00085 -0.00111 -0.00025 2.09431 A19 1.92038 -0.00125 -0.00486 -0.01287 -0.01756 1.90282 A20 1.84647 -0.00241 -0.00215 -0.01331 -0.01550 1.83097 A21 1.81309 0.00212 0.00263 0.01786 0.02039 1.83348 A22 2.21293 0.00027 0.00303 -0.00831 -0.00544 2.20749 A23 2.03887 0.00291 0.00261 0.01881 0.02118 2.06006 A24 1.91008 0.00027 0.00012 -0.00172 -0.00163 1.90845 A25 1.86156 0.00022 -0.00568 -0.00313 -0.00877 1.85279 A26 1.83548 -0.00013 0.00425 0.00455 0.00872 1.84420 A27 2.06029 0.00005 -0.00588 0.01733 0.01097 2.07126 A28 1.95376 -0.00224 -0.00100 -0.01265 -0.01374 1.94002 A29 1.93196 -0.00033 0.00421 -0.00943 -0.00529 1.92667 A30 1.82787 0.00100 0.00343 0.01094 0.01461 1.84249 A31 1.76017 0.00231 -0.00253 0.01511 0.01263 1.77280 A32 1.91695 -0.00037 0.00201 -0.02052 -0.01878 1.89817 A33 3.74556 0.00013 0.00437 0.00283 0.00709 3.75265 A34 3.69703 0.00009 -0.00143 0.00142 -0.00005 3.69699 A35 4.19185 0.00260 -0.00003 0.01683 0.01669 4.20854 A36 4.31198 0.00139 -0.00081 0.00329 0.00250 4.31447 D1 0.00655 0.00034 -0.01088 0.00414 -0.00665 -0.00010 D2 -3.11652 -0.00017 -0.01279 -0.02558 -0.03805 3.12862 D3 -3.08283 -0.00045 -0.01195 -0.02891 -0.04078 -3.12361 D4 0.07729 -0.00096 -0.01387 -0.05863 -0.07218 0.00511 D5 3.13362 -0.00028 0.00764 -0.00096 0.00668 3.14030 D6 -0.00863 -0.00018 0.00689 0.00568 0.01256 0.00393 D7 -0.05606 0.00041 0.00864 0.02932 0.03806 -0.01800 D8 3.08488 0.00051 0.00789 0.03596 0.04394 3.12882 D9 -0.24713 0.00073 0.00917 0.02374 0.03308 -0.21405 D10 -2.36198 0.00010 0.00576 0.01631 0.02203 -2.33995 D11 2.94572 -0.00007 0.00804 -0.00896 -0.00054 2.94518 D12 0.83087 -0.00070 0.00463 -0.01639 -0.01159 0.81928 D13 -0.00091 -0.00022 0.00703 -0.00770 -0.00074 -0.00165 D14 -3.13795 -0.00027 0.00733 -0.01079 -0.00353 -3.14148 D15 3.12367 0.00026 0.00885 0.01937 0.02825 -3.13127 D16 -0.01338 0.00021 0.00915 0.01627 0.02546 0.01208 D17 0.24391 -0.00049 0.00930 0.05443 0.06390 0.30780 D18 -1.87983 0.00004 0.01020 0.03641 0.04687 -1.83297 D19 2.25834 0.00234 0.00532 0.07872 0.08394 2.34229 D20 -2.87983 -0.00097 0.00750 0.02591 0.03352 -2.84631 D21 1.27961 -0.00044 0.00839 0.00789 0.01649 1.29610 D22 -0.86540 0.00186 0.00351 0.05019 0.05357 -0.81183 D23 0.00493 -0.00013 0.00100 -0.01201 -0.01093 -0.00600 D24 -3.13981 0.00000 0.00110 -0.00635 -0.00519 3.13818 D25 -3.13732 -0.00003 0.00025 -0.00535 -0.00504 3.14082 D26 0.00112 0.00010 0.00035 0.00032 0.00070 0.00182 D27 -0.00290 -0.00009 0.00107 0.00145 0.00250 -0.00040 D28 3.14102 0.00002 0.00103 0.00294 0.00399 -3.13817 D29 3.13414 -0.00003 0.00077 0.00457 0.00531 3.13944 D30 -0.00513 0.00008 0.00073 0.00606 0.00680 0.00167 D31 0.00089 0.00026 -0.00506 0.00833 0.00330 0.00420 D32 -3.13755 0.00013 -0.00516 0.00266 -0.00243 -3.13998 D33 3.14017 0.00015 -0.00502 0.00684 0.00181 -3.14121 D34 0.00172 0.00002 -0.00512 0.00117 -0.00392 -0.00220 D35 2.13762 -0.00048 0.00032 -0.00446 -0.00397 2.13365 D36 0.18941 -0.00115 0.00062 -0.01260 -0.01206 0.17736 D37 0.11717 0.00008 -0.00223 0.00806 0.00581 0.12298 D38 -2.07100 0.00079 0.00336 0.01798 0.02142 -2.04958 D39 -1.90540 0.00155 0.00295 0.02018 0.02318 -1.88222 D40 2.18961 0.00226 0.00853 0.03009 0.03879 2.22840 D41 -0.37474 0.00142 -0.00275 -0.01804 -0.02064 -0.39538 D42 1.81212 -0.00069 -0.00530 -0.01359 -0.01876 1.79336 D43 -2.48046 0.00011 -0.00292 -0.02661 -0.02948 -2.50994 Item Value Threshold Converged? Maximum Force 0.004212 0.000450 NO RMS Force 0.001126 0.000300 NO Maximum Displacement 0.116948 0.001800 NO RMS Displacement 0.029347 0.001200 NO Predicted change in Energy=-5.131060D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.897408 1.359620 0.263907 2 6 0 4.135548 2.361810 -0.338228 3 1 0 6.897907 0.743365 0.831473 4 6 0 6.298681 1.522166 0.361255 5 6 0 4.772765 3.516188 -0.837943 6 6 0 6.152394 3.671198 -0.737217 7 6 0 6.920132 2.666213 -0.130114 8 1 0 4.177723 4.299345 -1.308320 9 1 0 6.633705 4.567641 -1.123404 10 1 0 7.999812 2.781522 -0.046545 11 16 0 2.523250 -0.033775 0.990259 12 8 0 1.918624 1.357176 0.272936 13 8 0 2.282930 0.030198 2.433057 14 6 0 4.335862 0.092080 0.805357 15 1 0 4.642234 -0.767603 0.175102 16 1 0 4.769687 -0.103249 1.811516 17 6 0 2.648669 2.288233 -0.509542 18 1 0 2.376564 2.068804 -1.565747 19 1 0 2.174067 3.253949 -0.209542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395486 0.000000 3 H 2.168848 3.408547 0.000000 4 C 1.414024 2.423514 1.089362 0.000000 5 C 2.424953 1.410088 3.871916 2.782556 0.000000 6 C 2.814361 2.437489 3.404230 2.417928 1.391959 7 C 2.440052 2.808893 2.149998 1.391578 2.415505 8 H 3.410546 2.167233 4.962168 3.872810 1.090259 9 H 3.902661 3.423884 4.303073 3.404610 2.156419 10 H 3.426821 3.897919 2.477740 2.155487 3.402922 11 S 2.847062 3.178555 4.445985 4.131643 4.583108 12 O 2.978798 2.509494 5.047969 4.384052 3.747199 13 O 3.648023 4.068001 4.936770 4.758633 5.389884 14 C 1.488341 2.549429 2.643659 2.468812 3.823066 15 H 2.144313 3.211458 2.793190 2.832228 4.403881 16 H 2.133399 3.331673 2.491297 2.661401 4.485529 17 C 2.552914 1.498523 4.716033 3.829847 2.475380 18 H 3.194563 2.164875 5.286398 4.403993 2.892473 19 H 3.351002 2.158675 5.449900 4.509691 2.686426 6 7 8 9 10 6 C 0.000000 7 C 1.402850 0.000000 8 H 2.149431 3.402366 0.000000 9 H 1.088307 2.164277 2.477504 0.000000 10 H 2.163678 1.089031 4.301654 2.493210 0.000000 11 S 5.466414 5.279938 5.176551 6.521997 6.244485 12 O 4.929494 5.185664 4.032401 5.872720 6.253933 13 O 6.187105 5.917945 5.984460 7.222607 6.811825 14 C 4.299931 3.765597 4.711021 5.388029 4.624215 15 H 4.776595 4.131957 5.300026 5.840968 4.890680 16 H 4.759660 4.008025 5.428318 5.822846 4.712537 17 C 3.773661 4.304908 2.649646 4.631743 5.393740 18 H 4.184617 4.802286 2.878500 4.956119 5.868294 19 H 4.034801 4.782977 2.512927 4.738070 5.847141 11 12 13 14 15 11 S 0.000000 12 O 1.677758 0.000000 13 O 1.464074 2.561194 0.000000 14 C 1.826360 2.779744 2.620643 0.000000 15 H 2.386017 3.455765 3.361720 1.109117 0.000000 16 H 2.392858 3.553678 2.566726 1.112976 1.770724 17 C 2.767102 1.418486 3.727114 3.065725 3.712301 18 H 3.312933 2.024075 4.489445 3.656286 4.026043 19 H 3.517183 1.973774 4.169862 3.962422 4.734203 16 17 18 19 16 H 0.000000 17 C 3.950344 0.000000 18 H 4.674480 1.112547 0.000000 19 H 4.700287 1.117073 1.812420 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 0.594050 -0.626696 -0.180057 2 6 0 0.794674 0.750118 -0.072759 3 1 0 1.552919 -2.571938 -0.157595 4 6 0 1.704219 -1.496242 -0.075761 5 6 0 2.096228 1.250313 0.137265 6 6 0 3.184736 0.388969 0.241131 7 6 0 2.985242 -0.995643 0.136061 8 1 0 2.253183 2.325943 0.221228 9 1 0 4.184676 0.785468 0.406423 10 1 0 3.832080 -1.675470 0.217860 11 16 0 -2.224034 -0.228435 -0.254541 12 8 0 -1.646373 1.330655 -0.030008 13 8 0 -2.863653 -0.683003 0.981487 14 6 0 -0.728916 -1.263676 -0.423320 15 1 0 -0.767884 -1.698193 -1.443034 16 1 0 -0.858982 -2.121335 0.273974 17 6 0 -0.304133 1.762995 -0.183555 18 1 0 -0.269638 2.287164 -1.164278 19 1 0 -0.218200 2.521267 0.632223 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2429016 0.6875572 0.5562490 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 339.3066668980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002165 -0.000139 -0.000801 Ang= 0.27 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) = -0.686060112679E-01 A.U. after 16 cycles NFock= 15 Conv=0.99D-08 -V/T= 0.9980 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 0.002783891 -0.004974202 0.001990339 2 6 -0.001583741 0.000103767 -0.000260588 3 1 -0.000091361 0.000150487 -0.000051416 4 6 0.000178822 0.001561088 -0.000018491 5 6 0.000824830 0.000470438 0.000062097 6 6 -0.000945926 -0.000636200 0.000278098 7 6 -0.000723032 -0.000777022 -0.000172170 8 1 -0.000052738 -0.000125588 0.000149588 9 1 0.000012614 -0.000083716 0.000000908 10 1 -0.000076079 0.000080139 0.000045842 11 16 -0.001316126 0.001057169 0.004057458 12 8 0.000380431 -0.002783069 -0.001267954 13 8 0.000661621 0.001187971 -0.003103347 14 6 -0.000727991 0.000910133 -0.002648885 15 1 0.000970452 0.000856409 -0.000388875 16 1 0.000893266 -0.000582786 0.000655782 17 6 -0.002093105 0.003980755 0.001179419 18 1 0.000892959 -0.000893469 0.000521500 19 1 0.000011214 0.000497692 -0.001029306 ------------------------------------------------------------------- Cartesian Forces: Max 0.004974202 RMS 0.001462381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003114943 RMS 0.000778216 Search for a local minimum. Step number 26 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 24 25 26 DE= -5.40D-04 DEPred=-5.13D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 1.2000D+00 6.1336D-01 Trust test= 1.05D+00 RLast= 2.04D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 0 -1 1 0 -1 1 0 0 -1 0 0 0 1 0 0 -1 0 ITU= 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00773 0.00830 0.01182 0.01337 0.01687 Eigenvalues --- 0.02267 0.02385 0.02487 0.02763 0.02909 Eigenvalues --- 0.03252 0.05406 0.05657 0.08118 0.09497 Eigenvalues --- 0.09720 0.10007 0.10716 0.11007 0.11142 Eigenvalues --- 0.11247 0.11768 0.13788 0.15177 0.16615 Eigenvalues --- 0.18156 0.20260 0.22275 0.25079 0.25158 Eigenvalues --- 0.25849 0.26084 0.26557 0.27210 0.27599 Eigenvalues --- 0.27893 0.30787 0.33457 0.38225 0.43275 Eigenvalues --- 0.48136 0.49144 0.53039 0.55921 0.58643 Eigenvalues --- 0.60109 0.64558 0.71561 0.73826 0.86488 Eigenvalues --- 1.72224 RFO step: Lambda=-3.62535108D-04 EMin= 7.73036736D-03 Quartic linear search produced a step of 0.09121. Iteration 1 RMS(Cart)= 0.01724200 RMS(Int)= 0.00016537 Iteration 2 RMS(Cart)= 0.00019406 RMS(Int)= 0.00005788 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63709 0.00295 -0.00131 0.00652 0.00521 2.64230 R2 2.67212 -0.00044 0.00000 0.00092 0.00092 2.67304 R3 2.81256 -0.00261 0.00078 -0.00254 -0.00177 2.81079 R4 2.66468 -0.00031 0.00029 0.00223 0.00251 2.66720 R5 2.83180 0.00049 0.00001 0.00878 0.00879 2.84059 R6 2.05860 -0.00018 -0.00009 0.00010 0.00001 2.05860 R7 2.62970 -0.00113 -0.00002 -0.00222 -0.00223 2.62747 R8 2.63042 -0.00115 -0.00008 -0.00132 -0.00140 2.62902 R9 2.06029 -0.00013 0.00001 0.00042 0.00044 2.06073 R10 2.65100 -0.00042 0.00007 -0.00036 -0.00028 2.65072 R11 2.05660 -0.00006 0.00001 0.00028 0.00029 2.05689 R12 2.05797 -0.00006 0.00002 -0.00008 -0.00006 2.05791 R13 3.17050 -0.00078 0.00181 0.00089 0.00269 3.17320 R14 2.76670 -0.00311 0.00029 -0.00534 -0.00505 2.76165 R15 3.45132 0.00088 -0.00061 -0.00066 -0.00128 3.45004 R16 2.68055 0.00019 -0.00009 0.00064 0.00054 2.68109 R17 2.09593 -0.00017 -0.00120 -0.00725 -0.00845 2.08748 R18 2.10322 0.00104 0.00031 0.00878 0.00909 2.11231 R19 2.10241 -0.00054 -0.00054 -0.00135 -0.00190 2.10051 R20 2.11096 0.00015 0.00013 -0.00271 -0.00258 2.10838 A1 2.08079 -0.00044 0.00087 0.00044 0.00132 2.08211 A2 2.16834 -0.00079 -0.00059 -0.00824 -0.00899 2.15935 A3 2.03392 0.00123 -0.00019 0.00792 0.00778 2.04170 A4 2.08763 -0.00048 -0.00040 -0.00522 -0.00563 2.08201 A5 2.16009 0.00161 -0.00078 0.01567 0.01475 2.17483 A6 2.03540 -0.00113 0.00118 -0.01057 -0.00935 2.02605 A7 2.08592 -0.00002 0.00051 -0.00215 -0.00164 2.08429 A8 2.10918 0.00006 -0.00049 0.00226 0.00175 2.11093 A9 2.08807 -0.00004 -0.00002 -0.00009 -0.00010 2.08797 A10 2.10996 -0.00001 0.00004 0.00296 0.00299 2.11295 A11 2.08785 -0.00013 0.00030 -0.00301 -0.00271 2.08514 A12 2.08538 0.00014 -0.00034 0.00005 -0.00028 2.08510 A13 2.08744 0.00048 0.00002 0.00118 0.00120 2.08863 A14 2.09947 -0.00020 -0.00002 -0.00005 -0.00006 2.09941 A15 2.09627 -0.00028 0.00000 -0.00113 -0.00114 2.09514 A16 2.09136 0.00039 -0.00005 -0.00157 -0.00164 2.08972 A17 2.09751 -0.00014 0.00008 0.00155 0.00162 2.09914 A18 2.09431 -0.00025 -0.00002 0.00004 0.00002 2.09433 A19 1.90282 -0.00088 -0.00160 -0.00672 -0.00837 1.89444 A20 1.83097 0.00128 -0.00141 0.00360 0.00205 1.83302 A21 1.83348 -0.00019 0.00186 0.00296 0.00489 1.83837 A22 2.20749 0.00011 -0.00050 0.00920 0.00861 2.21610 A23 2.06006 -0.00052 0.00193 0.00127 0.00309 2.06315 A24 1.90845 0.00042 -0.00015 -0.00536 -0.00547 1.90299 A25 1.85279 0.00113 -0.00080 0.00183 0.00104 1.85383 A26 1.84420 -0.00077 0.00080 0.00535 0.00617 1.85037 A27 2.07126 -0.00154 0.00100 -0.01428 -0.01348 2.05778 A28 1.94002 -0.00079 -0.00125 -0.00943 -0.01076 1.92926 A29 1.92667 0.00088 -0.00048 0.01641 0.01601 1.94268 A30 1.84249 0.00045 0.00133 0.00008 0.00131 1.84380 A31 1.77280 0.00114 0.00115 0.00871 0.00991 1.78271 A32 1.89817 0.00008 -0.00171 0.00024 -0.00147 1.89670 A33 3.75265 -0.00035 0.00065 0.00000 0.00071 3.75336 A34 3.69699 0.00036 0.00000 0.00718 0.00722 3.70420 A35 4.20854 0.00061 0.00152 -0.00005 0.00145 4.20999 A36 4.31447 -0.00019 0.00023 -0.00056 -0.00038 4.31409 D1 -0.00010 0.00019 -0.00061 -0.00547 -0.00609 -0.00619 D2 3.12862 -0.00004 -0.00347 -0.01678 -0.02032 3.10830 D3 -3.12361 0.00006 -0.00372 -0.01361 -0.01724 -3.14085 D4 0.00511 -0.00017 -0.00658 -0.02491 -0.03147 -0.02637 D5 3.14030 -0.00010 0.00061 0.00086 0.00146 -3.14142 D6 0.00393 -0.00022 0.00115 -0.00335 -0.00221 0.00173 D7 -0.01800 -0.00001 0.00347 0.00821 0.01170 -0.00630 D8 3.12882 -0.00012 0.00401 0.00401 0.00803 3.13685 D9 -0.21405 -0.00011 0.00302 0.01513 0.01806 -0.19599 D10 -2.33995 -0.00013 0.00201 0.02176 0.02368 -2.31627 D11 2.94518 -0.00022 -0.00005 0.00725 0.00720 2.95238 D12 0.81928 -0.00024 -0.00106 0.01388 0.01282 0.83210 D13 -0.00165 -0.00007 -0.00007 0.00795 0.00790 0.00626 D14 -3.14148 -0.00005 -0.00032 0.00912 0.00882 -3.13266 D15 -3.13127 0.00012 0.00258 0.01827 0.02077 -3.11049 D16 0.01208 0.00014 0.00232 0.01944 0.02169 0.03378 D17 0.30780 -0.00030 0.00583 0.00035 0.00633 0.31414 D18 -1.83297 0.00103 0.00427 0.02027 0.02455 -1.80842 D19 2.34229 0.00086 0.00766 0.01519 0.02288 2.36517 D20 -2.84631 -0.00052 0.00306 -0.01061 -0.00747 -2.85378 D21 1.29610 0.00082 0.00150 0.00931 0.01075 1.30685 D22 -0.81183 0.00065 0.00489 0.00423 0.00908 -0.80275 D23 -0.00600 0.00013 -0.00100 0.00982 0.00884 0.00284 D24 3.13818 0.00005 -0.00047 0.00472 0.00425 -3.14075 D25 3.14082 0.00002 -0.00046 0.00561 0.00517 -3.13719 D26 0.00182 -0.00007 0.00006 0.00051 0.00058 0.00240 D27 -0.00040 -0.00001 0.00023 -0.00151 -0.00131 -0.00171 D28 -3.13817 0.00000 0.00036 -0.00214 -0.00179 -3.13996 D29 3.13944 -0.00003 0.00048 -0.00268 -0.00223 3.13721 D30 0.00167 -0.00003 0.00062 -0.00331 -0.00271 -0.00104 D31 0.00420 -0.00001 0.00030 -0.00734 -0.00704 -0.00284 D32 -3.13998 0.00007 -0.00022 -0.00225 -0.00246 3.14075 D33 -3.14121 -0.00002 0.00017 -0.00671 -0.00656 3.13542 D34 -0.00220 0.00006 -0.00036 -0.00161 -0.00198 -0.00418 D35 2.13365 -0.00086 -0.00036 -0.02818 -0.02864 2.10501 D36 0.17736 -0.00088 -0.00110 -0.03041 -0.03161 0.14575 D37 0.12298 0.00074 0.00053 0.01130 0.01165 0.13464 D38 -2.04958 0.00061 0.00195 0.00905 0.01089 -2.03870 D39 -1.88222 0.00126 0.00211 0.01606 0.01810 -1.86412 D40 2.22840 0.00113 0.00354 0.01380 0.01733 2.24573 D41 -0.39538 0.00122 -0.00188 0.03133 0.02945 -0.36593 D42 1.79336 -0.00059 -0.00171 0.00821 0.00652 1.79988 D43 -2.50994 0.00010 -0.00269 0.01192 0.00929 -2.50064 Item Value Threshold Converged? Maximum Force 0.003115 0.000450 NO RMS Force 0.000778 0.000300 NO Maximum Displacement 0.070967 0.001800 NO RMS Displacement 0.017246 0.001200 NO Predicted change in Energy=-1.870685D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.904318 1.351856 0.263657 2 6 0 4.132794 2.357387 -0.326888 3 1 0 6.909670 0.733867 0.809608 4 6 0 6.306604 1.516070 0.350058 5 6 0 4.769151 3.517870 -0.817228 6 6 0 6.148968 3.671833 -0.728413 7 6 0 6.924034 2.660966 -0.141056 8 1 0 4.169350 4.307622 -1.270766 9 1 0 6.626446 4.572758 -1.109328 10 1 0 8.004615 2.775599 -0.069486 11 16 0 2.525390 -0.033272 0.995008 12 8 0 1.917553 1.344736 0.252521 13 8 0 2.275133 0.064011 2.431531 14 6 0 4.337590 0.090393 0.811287 15 1 0 4.644064 -0.769807 0.189697 16 1 0 4.769280 -0.092890 1.825926 17 6 0 2.643323 2.289649 -0.517750 18 1 0 2.395811 2.065500 -1.577949 19 1 0 2.153869 3.250734 -0.232169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398243 0.000000 3 H 2.168274 3.411522 0.000000 4 C 1.414510 2.427245 1.089365 0.000000 5 C 2.424500 1.411419 3.870283 2.780921 0.000000 6 C 2.813477 2.440072 3.402326 2.415629 1.391218 7 C 2.440659 2.813844 2.148878 1.390395 2.415578 8 H 3.410452 2.166947 4.960750 3.871394 1.090489 9 H 3.901926 3.426132 4.301118 3.402271 2.155842 10 H 3.427809 3.902839 2.477980 2.155383 3.402692 11 S 2.848289 3.169607 4.454749 4.136907 4.574852 12 O 2.986794 2.503692 5.060113 4.393477 3.741456 13 O 3.642916 4.039722 4.955630 4.763797 5.357584 14 C 1.487404 2.544926 2.651350 2.474329 3.819150 15 H 2.138845 3.210545 2.788960 2.831075 4.406101 16 H 2.132185 3.323189 2.509521 2.670263 4.474802 17 C 2.569465 1.503177 4.731179 3.843324 2.473330 18 H 3.192711 2.160431 5.277177 4.394700 2.884583 19 H 3.378838 2.173289 5.480653 4.537979 2.693206 6 7 8 9 10 6 C 0.000000 7 C 1.402701 0.000000 8 H 2.148782 3.402354 0.000000 9 H 1.088461 2.163576 2.476628 0.000000 10 H 2.163526 1.088999 4.301096 2.492067 0.000000 11 S 5.461529 5.281821 5.165239 6.516318 6.248585 12 O 4.927727 5.191553 4.021155 5.869279 6.261261 13 O 6.165081 5.913938 5.941658 7.197250 6.814306 14 C 4.298661 3.768886 4.706195 5.386950 4.629597 15 H 4.778685 4.132537 5.304583 5.844682 4.891870 16 H 4.754086 4.011945 5.414234 5.816619 4.721039 17 C 3.774171 4.313266 2.639699 4.629020 5.401902 18 H 4.169917 4.787907 2.875224 4.940064 5.851358 19 H 4.047765 4.807349 2.501571 4.745641 5.872261 11 12 13 14 15 11 S 0.000000 12 O 1.679184 0.000000 13 O 1.461401 2.552686 0.000000 14 C 1.825682 2.782476 2.622902 0.000000 15 H 2.383231 3.450957 3.366438 1.104647 0.000000 16 H 2.393538 3.560158 2.571409 1.117784 1.775145 17 C 2.774581 1.418774 3.713123 3.077922 3.723401 18 H 3.322911 2.024562 4.482906 3.657868 4.027180 19 H 3.525434 1.980807 4.155142 3.980602 4.748030 16 17 18 19 16 H 0.000000 17 C 3.960935 0.000000 18 H 4.677432 1.111542 0.000000 19 H 4.717621 1.115709 1.809541 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 0.597307 -0.634228 -0.183411 2 6 0 0.782903 0.746808 -0.067745 3 1 0 1.574168 -2.569964 -0.174540 4 6 0 1.716418 -1.493680 -0.084565 5 6 0 2.081903 1.252892 0.152670 6 6 0 3.177503 0.400886 0.248768 7 6 0 2.992666 -0.984267 0.127300 8 1 0 2.228798 2.328894 0.251707 9 1 0 4.173581 0.804745 0.420447 10 1 0 3.846641 -1.656006 0.200871 11 16 0 -2.223008 -0.241790 -0.250978 12 8 0 -1.652893 1.325839 -0.058199 13 8 0 -2.847865 -0.666228 1.000062 14 6 0 -0.725557 -1.272944 -0.416738 15 1 0 -0.765536 -1.714561 -1.428480 16 1 0 -0.850126 -2.124434 0.296626 17 6 0 -0.311977 1.768943 -0.194301 18 1 0 -0.262008 2.273498 -1.183469 19 1 0 -0.238314 2.543124 0.605715 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2350271 0.6885327 0.5572037 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 339.3010889226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002325 -0.000177 -0.001650 Ang= 0.33 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) = -0.688020489617E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9980 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 -0.000535586 -0.001655623 0.001026345 2 6 -0.000867404 0.001629896 -0.000993395 3 1 -0.000134376 0.000075951 0.000033195 4 6 -0.001074146 -0.000130029 0.000136553 5 6 -0.000267634 -0.000149158 0.000329057 6 6 -0.000478458 -0.000214925 0.000089191 7 6 -0.000640231 0.000012679 -0.000092377 8 1 0.000093787 -0.000123242 0.000022391 9 1 -0.000031527 -0.000066902 -0.000023118 10 1 -0.000055545 0.000010842 0.000039284 11 16 -0.001519740 0.002748641 0.001622272 12 8 -0.000454363 -0.002636454 -0.001773162 13 8 0.000652646 0.000803084 -0.000825546 14 6 0.000288195 0.001509427 0.000396854 15 1 0.001545427 -0.001043051 -0.001173574 16 1 0.000183984 -0.000588409 -0.001305420 17 6 0.002163735 0.000668300 0.002703931 18 1 0.000272823 -0.000960920 0.000011259 19 1 0.000858413 0.000109894 -0.000223740 ------------------------------------------------------------------- Cartesian Forces: Max 0.002748641 RMS 0.001016305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002703658 RMS 0.000665862 Search for a local minimum. Step number 27 out of a maximum of 109 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 24 25 26 27 DE= -1.96D-04 DEPred=-1.87D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.2000D+00 3.1813D-01 Trust test= 1.05D+00 RLast= 1.06D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 0 -1 1 0 -1 1 0 0 -1 0 0 0 1 0 0 -1 ITU= 0 0 1 0 1 1 0 Eigenvalues --- 0.00573 0.00791 0.01090 0.01184 0.01969 Eigenvalues --- 0.02346 0.02393 0.02488 0.02759 0.03029 Eigenvalues --- 0.03413 0.05143 0.05631 0.08295 0.09420 Eigenvalues --- 0.09641 0.09978 0.11007 0.11146 0.11250 Eigenvalues --- 0.11556 0.12224 0.14025 0.15233 0.16648 Eigenvalues --- 0.18112 0.20891 0.22554 0.24817 0.25121 Eigenvalues --- 0.25758 0.26140 0.27150 0.27358 0.27706 Eigenvalues --- 0.28108 0.30803 0.34084 0.39194 0.44014 Eigenvalues --- 0.47734 0.49983 0.53040 0.55915 0.58529 Eigenvalues --- 0.60480 0.64151 0.72118 0.74683 0.90152 Eigenvalues --- 1.71664 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 RFO step: Lambda=-8.41279606D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06306 -0.06306 Iteration 1 RMS(Cart)= 0.02837316 RMS(Int)= 0.00040700 Iteration 2 RMS(Cart)= 0.00048093 RMS(Int)= 0.00011236 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00011236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64230 0.00003 0.00033 -0.00196 -0.00165 2.64065 R2 2.67304 -0.00153 0.00006 -0.00297 -0.00291 2.67012 R3 2.81079 -0.00189 -0.00011 -0.00677 -0.00688 2.80391 R4 2.66720 -0.00102 0.00016 -0.00101 -0.00086 2.66633 R5 2.84059 -0.00270 0.00055 -0.00731 -0.00675 2.83384 R6 2.05860 -0.00011 0.00000 -0.00005 -0.00004 2.05856 R7 2.62747 -0.00016 -0.00014 -0.00110 -0.00123 2.62623 R8 2.62902 -0.00089 -0.00009 -0.00183 -0.00192 2.62710 R9 2.06073 -0.00015 0.00003 -0.00010 -0.00008 2.06065 R10 2.65072 -0.00025 -0.00002 -0.00078 -0.00078 2.64994 R11 2.05689 -0.00006 0.00002 -0.00007 -0.00005 2.05685 R12 2.05791 -0.00005 0.00000 -0.00007 -0.00008 2.05783 R13 3.17320 -0.00201 0.00017 0.00282 0.00298 3.17618 R14 2.76165 -0.00087 -0.00032 0.00183 0.00151 2.76316 R15 3.45004 0.00065 -0.00008 -0.00258 -0.00265 3.44739 R16 2.68109 -0.00042 0.00003 -0.00064 -0.00062 2.68047 R17 2.08748 0.00190 -0.00053 -0.00573 -0.00626 2.08122 R18 2.11231 -0.00102 0.00057 -0.00393 -0.00336 2.10895 R19 2.10051 0.00012 -0.00012 0.00214 0.00202 2.10253 R20 2.10838 -0.00034 -0.00016 -0.00331 -0.00348 2.10491 A1 2.08211 -0.00042 0.00008 0.00021 0.00027 2.08238 A2 2.15935 0.00077 -0.00057 0.00502 0.00400 2.16335 A3 2.04170 -0.00035 0.00049 -0.00505 -0.00452 2.03718 A4 2.08201 0.00079 -0.00035 -0.00007 -0.00038 2.08162 A5 2.17483 -0.00059 0.00093 -0.00566 -0.00512 2.16971 A6 2.02605 -0.00021 -0.00059 0.00525 0.00478 2.03083 A7 2.08429 -0.00001 -0.00010 -0.00122 -0.00132 2.08297 A8 2.11093 -0.00013 0.00011 0.00038 0.00048 2.11140 A9 2.08797 0.00014 -0.00001 0.00084 0.00084 2.08881 A10 2.11295 -0.00043 0.00019 0.00006 0.00022 2.11317 A11 2.08514 0.00022 -0.00017 -0.00040 -0.00055 2.08458 A12 2.08510 0.00021 -0.00002 0.00033 0.00033 2.08543 A13 2.08863 -0.00014 0.00008 -0.00025 -0.00018 2.08845 A14 2.09941 0.00006 0.00000 0.00027 0.00026 2.09967 A15 2.09514 0.00008 -0.00007 -0.00001 -0.00008 2.09506 A16 2.08972 0.00033 -0.00010 -0.00035 -0.00045 2.08927 A17 2.09914 -0.00017 0.00010 0.00057 0.00066 2.09980 A18 2.09433 -0.00016 0.00000 -0.00022 -0.00023 2.09410 A19 1.89444 -0.00020 -0.00053 0.01527 0.01474 1.90919 A20 1.83302 0.00063 0.00013 -0.01046 -0.01074 1.82228 A21 1.83837 -0.00040 0.00031 0.00183 0.00227 1.84064 A22 2.21610 -0.00084 0.00054 0.01271 0.01278 2.22888 A23 2.06315 -0.00108 0.00020 0.00258 0.00247 2.06562 A24 1.90299 0.00072 -0.00034 0.01121 0.01095 1.91394 A25 1.85383 0.00128 0.00007 -0.00740 -0.00729 1.84654 A26 1.85037 -0.00103 0.00039 -0.01707 -0.01668 1.83369 A27 2.05778 0.00108 -0.00085 -0.00492 -0.00617 2.05160 A28 1.92926 -0.00059 -0.00068 -0.00862 -0.00928 1.91999 A29 1.94268 -0.00072 0.00101 0.00048 0.00160 1.94428 A30 1.84380 -0.00048 0.00008 0.00097 0.00110 1.84490 A31 1.78271 0.00019 0.00062 0.01682 0.01755 1.80026 A32 1.89670 0.00059 -0.00009 -0.00322 -0.00336 1.89334 A33 3.75336 -0.00031 0.00004 -0.00586 -0.00572 3.74764 A34 3.70420 0.00025 0.00046 -0.02448 -0.02397 3.68023 A35 4.20999 0.00027 0.00009 0.00103 0.00105 4.21104 A36 4.31409 -0.00026 -0.00002 0.00415 0.00399 4.31808 D1 -0.00619 0.00012 -0.00038 -0.00159 -0.00198 -0.00817 D2 3.10830 -0.00003 -0.00128 -0.02403 -0.02526 3.08304 D3 -3.14085 0.00023 -0.00109 -0.03376 -0.03492 3.10742 D4 -0.02637 0.00009 -0.00198 -0.05620 -0.05820 -0.08456 D5 -3.14142 -0.00005 0.00009 -0.00198 -0.00186 3.13990 D6 0.00173 -0.00004 -0.00014 -0.00321 -0.00332 -0.00159 D7 -0.00630 -0.00015 0.00074 0.02809 0.02876 0.02246 D8 3.13685 -0.00014 0.00051 0.02685 0.02730 -3.11903 D9 -0.19599 -0.00046 0.00114 0.01064 0.01170 -0.18429 D10 -2.31627 -0.00046 0.00149 -0.00848 -0.00704 -2.32331 D11 2.95238 -0.00035 0.00045 -0.02087 -0.02047 2.93191 D12 0.83210 -0.00035 0.00081 -0.03998 -0.03921 0.79289 D13 0.00626 -0.00012 0.00050 0.00318 0.00366 0.00992 D14 -3.13266 -0.00010 0.00056 0.00338 0.00391 -3.12875 D15 -3.11049 0.00002 0.00131 0.02390 0.02527 -3.08523 D16 0.03378 0.00004 0.00137 0.02410 0.02552 0.05929 D17 0.31414 0.00025 0.00040 0.03785 0.03828 0.35241 D18 -1.80842 0.00058 0.00155 0.04764 0.04922 -1.75920 D19 2.36517 0.00071 0.00144 0.05724 0.05864 2.42381 D20 -2.85378 0.00013 -0.00047 0.01599 0.01555 -2.83823 D21 1.30685 0.00046 0.00068 0.02578 0.02649 1.33334 D22 -0.80275 0.00058 0.00057 0.03538 0.03591 -0.76684 D23 0.00284 -0.00006 0.00056 0.00644 0.00697 0.00981 D24 -3.14075 -0.00002 0.00027 0.00308 0.00334 -3.13742 D25 -3.13719 -0.00005 0.00033 0.00521 0.00551 -3.13168 D26 0.00240 -0.00001 0.00004 0.00185 0.00187 0.00427 D27 -0.00171 0.00003 -0.00008 0.00002 -0.00004 -0.00175 D28 -3.13996 0.00002 -0.00011 -0.00076 -0.00087 -3.14083 D29 3.13721 0.00001 -0.00014 -0.00018 -0.00029 3.13692 D30 -0.00104 0.00000 -0.00017 -0.00096 -0.00112 -0.00216 D31 -0.00284 0.00006 -0.00044 -0.00481 -0.00525 -0.00810 D32 3.14075 0.00002 -0.00015 -0.00146 -0.00163 3.13912 D33 3.13542 0.00007 -0.00041 -0.00403 -0.00443 3.13099 D34 -0.00418 0.00003 -0.00012 -0.00068 -0.00080 -0.00498 D35 2.10501 -0.00129 -0.00181 -0.05158 -0.05352 2.05149 D36 0.14575 -0.00105 -0.00199 -0.05524 -0.05723 0.08852 D37 0.13464 0.00073 0.00073 0.03767 0.03822 0.17285 D38 -2.03870 0.00052 0.00069 0.03915 0.03969 -1.99901 D39 -1.86412 0.00086 0.00114 0.02425 0.02535 -1.83877 D40 2.24573 0.00064 0.00109 0.02574 0.02682 2.27256 D41 -0.36593 0.00042 0.00186 0.02372 0.02565 -0.34028 D42 1.79988 -0.00001 0.00041 0.00965 0.01004 1.80992 D43 -2.50064 0.00055 0.00059 0.01318 0.01385 -2.48679 Item Value Threshold Converged? Maximum Force 0.002704 0.000450 NO RMS Force 0.000666 0.000300 NO Maximum Displacement 0.110739 0.001800 NO RMS Displacement 0.028443 0.001200 NO Predicted change in Energy=-1.816925D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.899487 1.345345 0.247766 2 6 0 4.127895 2.360527 -0.323810 3 1 0 6.902509 0.715987 0.780307 4 6 0 6.300639 1.506355 0.333389 5 6 0 4.764098 3.528828 -0.794056 6 6 0 6.143487 3.678960 -0.707949 7 6 0 6.918934 2.656041 -0.143388 8 1 0 4.163370 4.327903 -1.229584 9 1 0 6.621120 4.585901 -1.074033 10 1 0 8.000078 2.767118 -0.075413 11 16 0 2.528432 -0.020053 1.031430 12 8 0 1.924214 1.330319 0.233697 13 8 0 2.300053 0.122612 2.468623 14 6 0 4.335913 0.094346 0.812520 15 1 0 4.617978 -0.769981 0.190975 16 1 0 4.791907 -0.105529 1.811313 17 6 0 2.645783 2.277846 -0.536703 18 1 0 2.427024 2.031266 -1.599361 19 1 0 2.145043 3.241093 -0.287464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397372 0.000000 3 H 2.166054 3.409116 0.000000 4 C 1.412969 2.425353 1.089342 0.000000 5 C 2.423081 1.410962 3.868268 2.778936 0.000000 6 C 2.811883 2.438942 3.401504 2.414393 1.390204 7 C 2.439077 2.812434 2.148789 1.389743 2.414217 8 H 3.408825 2.166161 4.958677 3.869358 1.090449 9 H 3.900305 3.425098 4.300464 3.401051 2.155069 10 H 3.426302 3.901387 2.478720 2.155164 3.401208 11 S 2.846110 3.172085 4.442676 4.128769 4.574403 12 O 2.975344 2.495667 5.045752 4.381098 3.735594 13 O 3.631025 4.018327 4.938128 4.741166 5.321551 14 C 1.483765 2.543637 2.641002 2.466472 3.815769 15 H 2.134730 3.210181 2.788278 2.834314 4.412640 16 H 2.135717 3.328828 2.488474 2.656822 4.471831 17 C 2.562056 1.499604 4.721614 3.835392 2.473549 18 H 3.161556 2.151372 5.236673 4.360728 2.890177 19 H 3.386340 2.169889 5.490882 4.545740 2.683072 6 7 8 9 10 6 C 0.000000 7 C 1.402288 0.000000 8 H 2.148043 3.401187 0.000000 9 H 1.088436 2.163135 2.476145 0.000000 10 H 2.162981 1.088958 4.299824 2.491332 0.000000 11 S 5.456809 5.274296 5.166230 6.511366 6.239578 12 O 4.919865 5.181406 4.017527 5.862585 6.251085 13 O 6.124558 5.880045 5.901962 7.151433 6.779072 14 C 4.292855 3.761388 4.703505 5.381014 4.621497 15 H 4.788352 4.140511 5.311598 5.856474 4.901084 16 H 4.742975 3.996420 5.412710 5.803513 4.701510 17 C 3.771787 4.307847 2.643083 4.628083 5.396355 18 H 4.161923 4.763135 2.902788 4.938884 5.824330 19 H 4.044266 4.811765 2.478385 4.739459 5.878014 11 12 13 14 15 11 S 0.000000 12 O 1.680762 0.000000 13 O 1.462202 2.568015 0.000000 14 C 1.824280 2.771093 2.624539 0.000000 15 H 2.373806 3.416057 3.370041 1.101335 0.000000 16 H 2.395589 3.574101 2.587169 1.116006 1.759898 17 C 2.784448 1.418445 3.714370 3.073209 3.702474 18 H 3.337552 2.025894 4.495284 3.634925 3.981527 19 H 3.538580 1.992846 4.164729 3.988971 4.736351 16 17 18 19 16 H 0.000000 17 C 3.974859 0.000000 18 H 4.668111 1.112609 0.000000 19 H 4.755065 1.113870 1.806729 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 0.593955 -0.627015 -0.208695 2 6 0 0.779799 0.750612 -0.066370 3 1 0 1.564583 -2.563388 -0.219949 4 6 0 1.709070 -1.489216 -0.110666 5 6 0 2.075903 1.249799 0.182103 6 6 0 3.168376 0.395120 0.275340 7 6 0 2.983524 -0.986523 0.122679 8 1 0 2.222190 2.323307 0.305640 9 1 0 4.162662 0.793775 0.468114 10 1 0 3.835924 -1.660602 0.192408 11 16 0 -2.226617 -0.247355 -0.232636 12 8 0 -1.648770 1.324790 -0.093301 13 8 0 -2.815538 -0.662600 1.039675 14 6 0 -0.726512 -1.266572 -0.429811 15 1 0 -0.783646 -1.691072 -1.444441 16 1 0 -0.840728 -2.139153 0.256502 17 6 0 -0.308341 1.770869 -0.220775 18 1 0 -0.243681 2.247509 -1.224036 19 1 0 -0.231603 2.567335 0.554119 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2209118 0.6913409 0.5605672 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 339.5244467443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000042 -0.000665 0.000145 Ang= 0.08 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) = -0.689888155102E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 0.9980 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 -0.000119486 0.000385583 0.003906031 2 6 0.000909438 0.001394902 -0.002151688 3 1 0.000148711 0.000111949 0.000054323 4 6 0.000607240 -0.000481161 -0.000083908 5 6 -0.001136388 0.000289983 -0.000000453 6 6 0.000305906 0.000304400 -0.000087668 7 6 0.000097608 0.000315924 -0.000050777 8 1 0.000050049 -0.000057914 -0.000055734 9 1 0.000002855 0.000011591 -0.000015518 10 1 0.000005800 -0.000026177 0.000031090 11 16 -0.002070741 0.005790405 0.002318827 12 8 -0.002057595 -0.003259650 -0.001160608 13 8 0.000777844 0.000884594 -0.002403095 14 6 -0.001169070 -0.001996452 -0.000032619 15 1 0.002238186 -0.002661306 -0.003055292 16 1 0.000195918 0.000543237 -0.000165997 17 6 0.001892157 -0.000057434 0.001843654 18 1 -0.000452517 -0.001159446 0.000256910 19 1 -0.000225917 -0.000333027 0.000852522 ------------------------------------------------------------------- Cartesian Forces: Max 0.005790405 RMS 0.001500584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004386086 RMS 0.000976134 Search for a local minimum. Step number 28 out of a maximum of 109 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 25 26 27 28 DE= -1.87D-04 DEPred=-1.82D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 1.2000D+00 5.5159D-01 Trust test= 1.03D+00 RLast= 1.84D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 0 -1 1 0 -1 1 0 0 -1 0 0 0 1 0 0 ITU= -1 0 0 1 0 1 1 0 Eigenvalues --- 0.00474 0.00799 0.00978 0.01184 0.01967 Eigenvalues --- 0.02337 0.02393 0.02490 0.02772 0.02992 Eigenvalues --- 0.03426 0.04926 0.05500 0.08102 0.09609 Eigenvalues --- 0.09802 0.10748 0.11007 0.11118 0.11245 Eigenvalues --- 0.11516 0.12211 0.14330 0.15270 0.16680 Eigenvalues --- 0.18110 0.21236 0.22599 0.24763 0.25156 Eigenvalues --- 0.25732 0.26162 0.27148 0.27551 0.27826 Eigenvalues --- 0.29729 0.31032 0.34450 0.38950 0.47338 Eigenvalues --- 0.48475 0.51662 0.53290 0.55743 0.58977 Eigenvalues --- 0.60187 0.63902 0.72536 0.85107 0.89951 Eigenvalues --- 1.73779 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 RFO step: Lambda=-1.26861221D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.01001 0.31611 -0.32612 Iteration 1 RMS(Cart)= 0.01719922 RMS(Int)= 0.00022029 Iteration 2 RMS(Cart)= 0.00021685 RMS(Int)= 0.00011615 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64065 0.00141 0.00168 0.00259 0.00430 2.64496 R2 2.67012 0.00077 0.00027 -0.00112 -0.00085 2.66927 R3 2.80391 0.00072 -0.00065 0.00310 0.00247 2.80638 R4 2.66633 -0.00026 0.00081 -0.00169 -0.00089 2.66544 R5 2.83384 0.00045 0.00280 -0.00057 0.00227 2.83612 R6 2.05856 0.00002 0.00000 -0.00068 -0.00068 2.05788 R7 2.62623 0.00071 -0.00074 0.00110 0.00037 2.62660 R8 2.62710 0.00041 -0.00048 0.00053 0.00006 2.62716 R9 2.06065 -0.00005 0.00014 -0.00028 -0.00014 2.06051 R10 2.64994 0.00050 -0.00010 -0.00118 -0.00126 2.64868 R11 2.05685 0.00002 0.00009 -0.00020 -0.00011 2.05674 R12 2.05783 0.00001 -0.00002 0.00026 0.00024 2.05807 R13 3.17618 -0.00384 0.00091 -0.00540 -0.00454 3.17164 R14 2.76316 -0.00240 -0.00163 -0.00416 -0.00579 2.75737 R15 3.44739 0.00153 -0.00044 0.00179 0.00132 3.44871 R16 2.68047 -0.00098 0.00017 0.00050 0.00065 2.68112 R17 2.08122 0.00439 -0.00282 -0.00219 -0.00500 2.07622 R18 2.10895 -0.00017 0.00293 -0.00025 0.00268 2.11163 R19 2.10253 0.00010 -0.00060 -0.00039 -0.00099 2.10154 R20 2.10491 0.00000 -0.00088 -0.00049 -0.00137 2.10354 A1 2.08238 -0.00058 0.00043 0.00033 0.00075 2.08313 A2 2.16335 -0.00057 -0.00289 -0.00079 -0.00399 2.15936 A3 2.03718 0.00117 0.00249 0.00012 0.00267 2.03985 A4 2.08162 0.00078 -0.00184 0.00050 -0.00132 2.08030 A5 2.16971 -0.00060 0.00476 -0.00135 0.00314 2.17285 A6 2.03083 -0.00017 -0.00300 0.00062 -0.00228 2.02855 A7 2.08297 0.00033 -0.00055 0.00309 0.00255 2.08552 A8 2.11140 -0.00030 0.00057 -0.00197 -0.00141 2.10999 A9 2.08881 -0.00003 -0.00002 -0.00113 -0.00114 2.08767 A10 2.11317 -0.00036 0.00098 -0.00035 0.00061 2.11377 A11 2.08458 0.00020 -0.00089 0.00129 0.00041 2.08499 A12 2.08543 0.00016 -0.00009 -0.00094 -0.00101 2.08441 A13 2.08845 0.00005 0.00039 -0.00054 -0.00015 2.08830 A14 2.09967 -0.00003 -0.00002 0.00003 0.00002 2.09969 A15 2.09506 -0.00002 -0.00037 0.00051 0.00014 2.09520 A16 2.08927 0.00042 -0.00054 0.00209 0.00155 2.09083 A17 2.09980 -0.00025 0.00054 -0.00157 -0.00103 2.09877 A18 2.09410 -0.00017 0.00000 -0.00052 -0.00052 2.09358 A19 1.90919 -0.00073 -0.00258 0.00837 0.00576 1.91494 A20 1.82228 0.00278 0.00056 0.00130 0.00133 1.82361 A21 1.84064 -0.00064 0.00162 0.00007 0.00181 1.84245 A22 2.22888 -0.00235 0.00293 0.00224 0.00466 2.23354 A23 2.06562 -0.00168 0.00103 -0.00307 -0.00231 2.06331 A24 1.91394 -0.00001 -0.00167 0.00129 -0.00030 1.91364 A25 1.84654 0.00160 0.00027 0.00496 0.00529 1.85183 A26 1.83369 -0.00050 0.00185 -0.00451 -0.00265 1.83104 A27 2.05160 0.00221 -0.00446 0.00134 -0.00354 2.04806 A28 1.91999 -0.00004 -0.00360 0.00053 -0.00312 1.91686 A29 1.94428 -0.00013 0.00524 0.00134 0.00670 1.95098 A30 1.84490 -0.00127 0.00044 -0.00884 -0.00844 1.83645 A31 1.80026 -0.00155 0.00341 0.00776 0.01124 1.81150 A32 1.89334 0.00062 -0.00051 -0.00257 -0.00306 1.89028 A33 3.74764 -0.00051 0.00017 -0.00322 -0.00295 3.74468 A34 3.68023 0.00110 0.00211 0.00045 0.00264 3.68288 A35 4.21104 -0.00022 0.00048 -0.00259 -0.00221 4.20884 A36 4.31808 -0.00077 -0.00009 0.00307 0.00287 4.32095 D1 -0.00817 -0.00003 -0.00200 0.00270 0.00068 -0.00749 D2 3.08304 0.00009 -0.00688 -0.00285 -0.00983 3.07321 D3 3.10742 0.00060 -0.00597 -0.01300 -0.01885 3.08857 D4 -0.08456 0.00071 -0.01085 -0.01855 -0.02935 -0.11392 D5 3.13990 0.00012 0.00046 -0.00075 -0.00031 3.13959 D6 -0.00159 0.00013 -0.00075 0.00258 0.00182 0.00023 D7 0.02246 -0.00044 0.00410 0.01384 0.01799 0.04045 D8 -3.11903 -0.00042 0.00289 0.01718 0.02012 -3.09891 D9 -0.18429 -0.00104 0.00601 -0.00352 0.00238 -0.18191 D10 -2.32331 -0.00014 0.00765 0.00167 0.00920 -2.31411 D11 2.93191 -0.00046 0.00214 -0.01884 -0.01672 2.91519 D12 0.79289 0.00045 0.00379 -0.01365 -0.00990 0.78300 D13 0.00992 -0.00007 0.00261 -0.00502 -0.00237 0.00755 D14 -3.12875 -0.00002 0.00292 -0.00598 -0.00303 -3.13178 D15 -3.08523 -0.00016 0.00703 0.00016 0.00713 -3.07810 D16 0.05929 -0.00011 0.00733 -0.00081 0.00646 0.06576 D17 0.35241 0.00048 0.00245 0.00785 0.01042 0.36284 D18 -1.75920 0.00058 0.00850 0.01834 0.02686 -1.73233 D19 2.42381 -0.00009 0.00805 0.02034 0.02844 2.45225 D20 -2.83823 0.00061 -0.00228 0.00244 0.00022 -2.83802 D21 1.33334 0.00072 0.00377 0.01293 0.01666 1.35000 D22 -0.76684 0.00005 0.00332 0.01494 0.01823 -0.74860 D23 0.00981 -0.00015 0.00295 -0.00561 -0.00264 0.00717 D24 -3.13742 -0.00006 0.00142 -0.00372 -0.00230 -3.13972 D25 -3.13168 -0.00013 0.00174 -0.00227 -0.00051 -3.13219 D26 0.00427 -0.00004 0.00021 -0.00037 -0.00016 0.00411 D27 -0.00175 0.00006 -0.00043 0.00200 0.00155 -0.00020 D28 -3.14083 0.00004 -0.00059 0.00131 0.00071 -3.14012 D29 3.13692 0.00001 -0.00073 0.00297 0.00222 3.13914 D30 -0.00216 -0.00001 -0.00089 0.00228 0.00137 -0.00079 D31 -0.00810 0.00005 -0.00235 0.00329 0.00094 -0.00716 D32 3.13912 -0.00004 -0.00082 0.00141 0.00060 3.13972 D33 3.13099 0.00007 -0.00218 0.00399 0.00178 3.13277 D34 -0.00498 -0.00002 -0.00065 0.00210 0.00144 -0.00354 D35 2.05149 -0.00100 -0.00988 -0.03901 -0.04902 2.00247 D36 0.08852 -0.00131 -0.01088 -0.04326 -0.05420 0.03432 D37 0.17285 0.00140 0.00418 0.02931 0.03321 0.20607 D38 -1.99901 0.00066 0.00395 0.02222 0.02599 -1.97303 D39 -1.83877 0.00129 0.00616 0.01938 0.02545 -1.81332 D40 2.27256 0.00056 0.00592 0.01229 0.01822 2.29078 D41 -0.34028 0.00027 0.00986 0.02831 0.03821 -0.30207 D42 1.80992 0.00070 0.00223 0.02278 0.02505 1.83497 D43 -2.48679 0.00026 0.00317 0.01976 0.02302 -2.46378 Item Value Threshold Converged? Maximum Force 0.004386 0.000450 NO RMS Force 0.000976 0.000300 NO Maximum Displacement 0.097061 0.001800 NO RMS Displacement 0.017231 0.001200 NO Predicted change in Energy=-1.446933D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.902765 1.335981 0.237034 2 6 0 4.126325 2.357518 -0.322095 3 1 0 6.909476 0.705413 0.757694 4 6 0 6.303423 1.498004 0.321368 5 6 0 4.760400 3.530948 -0.780891 6 6 0 6.139581 3.682974 -0.694324 7 6 0 6.917128 2.655683 -0.142387 8 1 0 4.158781 4.333364 -1.208790 9 1 0 6.615062 4.594644 -1.051181 10 1 0 7.998142 2.768841 -0.073773 11 16 0 2.529055 -0.006510 1.050808 12 8 0 1.923817 1.318012 0.216410 13 8 0 2.314996 0.173974 2.482827 14 6 0 4.335550 0.088763 0.809884 15 1 0 4.606938 -0.779185 0.193339 16 1 0 4.798375 -0.110955 1.807153 17 6 0 2.644571 2.273696 -0.545259 18 1 0 2.436952 2.017312 -1.607282 19 1 0 2.136629 3.236405 -0.312276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399650 0.000000 3 H 2.166931 3.411938 0.000000 4 C 1.412517 2.427460 1.088981 0.000000 5 C 2.423699 1.410490 3.869033 2.780064 0.000000 6 C 2.811675 2.438973 3.401023 2.415071 1.390233 7 C 2.437874 2.812433 2.147966 1.389937 2.413556 8 H 3.410018 2.165929 4.959376 3.870419 1.090374 9 H 3.900044 3.424925 4.299398 3.401499 2.155059 10 H 3.425061 3.901514 2.476745 2.154817 3.400558 11 S 2.845877 3.166191 4.447566 4.128135 4.565921 12 O 2.979074 2.494314 5.052234 4.384559 3.733350 13 O 3.618066 3.989532 4.936371 4.725728 5.282152 14 C 1.485074 2.544091 2.647277 2.469237 3.815718 15 H 2.136200 3.214898 2.797179 2.842541 4.421530 16 H 2.137709 3.328469 2.494909 2.657344 4.467983 17 C 2.567242 1.500808 4.727220 3.839262 2.472435 18 H 3.153720 2.149751 5.226630 4.351893 2.893515 19 H 3.400715 2.175185 5.507342 4.559135 2.681516 6 7 8 9 10 6 C 0.000000 7 C 1.401620 0.000000 8 H 2.147383 3.400046 0.000000 9 H 1.088380 2.162572 2.475162 0.000000 10 H 2.162168 1.089084 4.298452 2.490340 0.000000 11 S 5.449191 5.269362 5.157160 6.502648 6.235236 12 O 4.918857 5.181820 4.014799 5.860963 6.251923 13 O 6.085624 5.850662 5.859019 7.107890 6.750384 14 C 4.293661 3.763037 4.703502 5.381701 4.623662 15 H 4.800813 4.153072 5.320242 5.870216 4.915292 16 H 4.738156 3.993008 5.408971 5.797680 4.697831 17 C 3.771390 4.308476 2.641086 4.626830 5.397054 18 H 4.161417 4.756618 2.913347 4.940496 5.817498 19 H 4.045863 4.818637 2.469039 4.737843 5.884966 11 12 13 14 15 11 S 0.000000 12 O 1.678360 0.000000 13 O 1.459135 2.568752 0.000000 14 C 1.824978 2.771231 2.624621 0.000000 15 H 2.376947 3.405571 3.376873 1.098687 0.000000 16 H 2.394323 3.582666 2.589380 1.117426 1.757150 17 C 2.785698 1.418788 3.699562 3.077297 3.703579 18 H 3.342122 2.019451 4.487957 3.628591 3.971332 19 H 3.539561 2.001257 4.150048 4.000268 4.741628 16 17 18 19 16 H 0.000000 17 C 3.982371 0.000000 18 H 4.665213 1.112085 0.000000 19 H 4.773017 1.113146 1.803725 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 0.595073 -0.628773 -0.226742 2 6 0 0.772590 0.750564 -0.068822 3 1 0 1.576983 -2.560350 -0.248060 4 6 0 1.712847 -1.486632 -0.127430 5 6 0 2.064129 1.252198 0.195327 6 6 0 3.159355 0.401354 0.291727 7 6 0 2.981956 -0.978910 0.124578 8 1 0 2.205897 2.325110 0.328273 9 1 0 4.149990 0.802503 0.497380 10 1 0 3.836793 -1.649777 0.197342 11 16 0 -2.226081 -0.254558 -0.218698 12 8 0 -1.655116 1.320706 -0.121565 13 8 0 -2.783033 -0.656589 1.068645 14 6 0 -0.726680 -1.270594 -0.442331 15 1 0 -0.792284 -1.691866 -1.454922 16 1 0 -0.834365 -2.147725 0.241544 17 6 0 -0.314668 1.771863 -0.233872 18 1 0 -0.246326 2.236001 -1.242157 19 1 0 -0.241807 2.579664 0.528521 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2074993 0.6937832 0.5631745 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 339.6182047396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001011 -0.000654 -0.001211 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.691955947405E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9980 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 -0.001959242 0.001283266 0.004906031 2 6 0.001387762 0.000721270 -0.002344709 3 1 0.000026378 -0.000106556 0.000123605 4 6 -0.000037533 -0.000399042 -0.000199134 5 6 -0.001366013 0.000243284 -0.000063164 6 6 0.000470930 0.000385703 -0.000092962 7 6 0.000666159 0.000274072 -0.000237186 8 1 -0.000040643 0.000017178 -0.000016844 9 1 0.000004783 0.000077572 0.000012665 10 1 0.000025805 -0.000039936 0.000010402 11 16 -0.001845103 0.005480559 -0.000115032 12 8 -0.002255948 -0.002907728 -0.001135230 13 8 0.000624765 0.001130209 0.000100883 14 6 -0.000615670 -0.000771265 0.000699823 15 1 0.002163213 -0.003397587 -0.003849501 16 1 0.000123251 0.000814197 -0.000770224 17 6 0.003103087 -0.001143408 0.001840037 18 1 -0.000431524 -0.000911909 -0.000467399 19 1 -0.000044456 -0.000749878 0.001597941 ------------------------------------------------------------------- Cartesian Forces: Max 0.005480559 RMS 0.001584122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005378594 RMS 0.001024621 Search for a local minimum. Step number 29 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 25 26 27 28 29 DE= -2.07D-04 DEPred=-1.45D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 1.2000D+00 3.8182D-01 Trust test= 1.43D+00 RLast= 1.27D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 1 0 -1 1 0 -1 1 0 0 -1 0 0 0 1 0 ITU= 0 -1 0 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00250 0.00820 0.00900 0.01188 0.01934 Eigenvalues --- 0.02381 0.02404 0.02499 0.02790 0.02963 Eigenvalues --- 0.03455 0.04678 0.05598 0.08964 0.09651 Eigenvalues --- 0.09813 0.10460 0.11007 0.11226 0.11251 Eigenvalues --- 0.11569 0.12293 0.14558 0.15259 0.16785 Eigenvalues --- 0.18103 0.21450 0.22604 0.24275 0.25268 Eigenvalues --- 0.25671 0.26206 0.27100 0.27582 0.27962 Eigenvalues --- 0.29984 0.30768 0.35354 0.38637 0.43667 Eigenvalues --- 0.48038 0.50503 0.54044 0.55900 0.58596 Eigenvalues --- 0.60275 0.63351 0.73103 0.86858 1.04359 Eigenvalues --- 1.70179 RFO step: Lambda=-4.53392880D-04 EMin= 2.50421914D-03 Quartic linear search produced a step of 1.67908. Iteration 1 RMS(Cart)= 0.05504131 RMS(Int)= 0.00204935 Iteration 2 RMS(Cart)= 0.00223625 RMS(Int)= 0.00077049 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00077049 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64496 -0.00037 0.00723 0.00172 0.00927 2.65423 R2 2.66927 0.00040 -0.00144 -0.00141 -0.00289 2.66638 R3 2.80638 -0.00028 0.00415 -0.00415 0.00020 2.80658 R4 2.66544 -0.00015 -0.00150 -0.00147 -0.00304 2.66240 R5 2.83612 -0.00056 0.00382 -0.00259 0.00156 2.83768 R6 2.05788 0.00014 -0.00114 0.00050 -0.00064 2.05723 R7 2.62660 0.00097 0.00062 -0.00062 0.00008 2.62668 R8 2.62716 0.00074 0.00009 -0.00004 0.00010 2.62726 R9 2.06051 0.00004 -0.00024 -0.00033 -0.00057 2.05993 R10 2.64868 0.00062 -0.00212 -0.00059 -0.00257 2.64611 R11 2.05674 0.00006 -0.00018 0.00014 -0.00004 2.05671 R12 2.05807 0.00002 0.00040 -0.00035 0.00005 2.05812 R13 3.17164 -0.00393 -0.00762 -0.01024 -0.01831 3.15333 R14 2.75737 0.00015 -0.00973 -0.00225 -0.01198 2.74538 R15 3.44871 0.00133 0.00222 0.00259 0.00454 3.45324 R16 2.68112 -0.00105 0.00109 0.00141 0.00236 2.68348 R17 2.07622 0.00538 -0.00840 0.00044 -0.00796 2.06826 R18 2.11163 -0.00078 0.00450 -0.00305 0.00146 2.11308 R19 2.10154 0.00074 -0.00166 0.00180 0.00014 2.10167 R20 2.10354 -0.00029 -0.00230 -0.00257 -0.00487 2.09867 A1 2.08313 -0.00053 0.00127 -0.00393 -0.00271 2.08042 A2 2.15936 0.00006 -0.00670 0.00302 -0.00530 2.15406 A3 2.03985 0.00050 0.00448 0.00036 0.00534 2.04519 A4 2.08030 0.00110 -0.00221 0.00267 0.00059 2.08089 A5 2.17285 -0.00119 0.00527 -0.00345 0.00062 2.17347 A6 2.02855 0.00010 -0.00383 0.00041 -0.00268 2.02587 A7 2.08552 -0.00007 0.00429 -0.00333 0.00102 2.08654 A8 2.10999 0.00003 -0.00237 0.00339 0.00090 2.11089 A9 2.08767 0.00004 -0.00192 -0.00005 -0.00192 2.08575 A10 2.11377 -0.00044 0.00102 -0.00156 -0.00073 2.11305 A11 2.08499 0.00020 0.00069 0.00110 0.00187 2.08687 A12 2.08441 0.00024 -0.00170 0.00047 -0.00114 2.08327 A13 2.08830 -0.00017 -0.00026 0.00108 0.00086 2.08916 A14 2.09969 0.00007 0.00003 -0.00080 -0.00079 2.09890 A15 2.09520 0.00011 0.00023 -0.00029 -0.00007 2.09512 A16 2.09083 0.00001 0.00261 -0.00181 0.00087 2.09170 A17 2.09877 -0.00005 -0.00174 0.00109 -0.00069 2.09808 A18 2.09358 0.00004 -0.00087 0.00069 -0.00023 2.09335 A19 1.91494 -0.00035 0.00966 0.02576 0.03580 1.95074 A20 1.82361 0.00219 0.00223 -0.00137 -0.00329 1.82032 A21 1.84245 -0.00087 0.00304 -0.00513 -0.00119 1.84126 A22 2.23354 -0.00272 0.00782 0.00674 0.01034 2.24388 A23 2.06331 -0.00151 -0.00388 -0.00826 -0.01408 2.04923 A24 1.91364 -0.00031 -0.00051 0.00778 0.00780 1.92144 A25 1.85183 0.00127 0.00889 0.00292 0.01214 1.86397 A26 1.83104 -0.00021 -0.00445 -0.01542 -0.02006 1.81098 A27 2.04806 0.00282 -0.00595 -0.00357 -0.01217 2.03589 A28 1.91686 -0.00013 -0.00524 -0.00397 -0.00907 1.90780 A29 1.95098 -0.00054 0.01126 0.00260 0.01431 1.96529 A30 1.83645 -0.00102 -0.01417 -0.00837 -0.02209 1.81436 A31 1.81150 -0.00215 0.01887 0.01170 0.03114 1.84264 A32 1.89028 0.00088 -0.00514 0.00207 -0.00301 1.88727 A33 3.74468 -0.00051 -0.00496 -0.00763 -0.01227 3.73242 A34 3.68288 0.00106 0.00444 -0.01250 -0.00792 3.67495 A35 4.20884 -0.00031 -0.00370 -0.00745 -0.01178 4.19706 A36 4.32095 -0.00089 0.00482 0.00429 0.00816 4.32911 D1 -0.00749 -0.00023 0.00114 -0.01001 -0.00882 -0.01631 D2 3.07321 -0.00004 -0.01651 -0.01747 -0.03383 3.03938 D3 3.08857 0.00062 -0.03165 -0.02470 -0.05588 3.03270 D4 -0.11392 0.00081 -0.04929 -0.03215 -0.08088 -0.19480 D5 3.13959 0.00025 -0.00052 -0.00236 -0.00292 3.13668 D6 0.00023 0.00023 0.00306 -0.00557 -0.00258 -0.00235 D7 0.04045 -0.00054 0.03021 0.01126 0.04149 0.08194 D8 -3.09891 -0.00056 0.03379 0.00804 0.04182 -3.05709 D9 -0.18191 -0.00126 0.00400 -0.01524 -0.01106 -0.19297 D10 -2.31411 -0.00041 0.01545 -0.01692 -0.00157 -2.31568 D11 2.91519 -0.00044 -0.02808 -0.02969 -0.05742 2.85778 D12 0.78300 0.00041 -0.01662 -0.03137 -0.04793 0.73506 D13 0.00755 0.00009 -0.00398 0.01696 0.01297 0.02052 D14 -3.13178 0.00009 -0.00509 0.01339 0.00831 -3.12347 D15 -3.07810 -0.00004 0.01197 0.02395 0.03579 -3.04230 D16 0.06576 -0.00003 0.01085 0.02038 0.03113 0.09689 D17 0.36284 0.00070 0.01750 0.01738 0.03512 0.39796 D18 -1.73233 0.00015 0.04511 0.03431 0.07955 -1.65278 D19 2.45225 -0.00052 0.04775 0.03269 0.08022 2.53247 D20 -2.83802 0.00092 0.00037 0.01021 0.01093 -2.82709 D21 1.35000 0.00037 0.02797 0.02713 0.05536 1.40536 D22 -0.74860 -0.00031 0.03061 0.02551 0.05602 -0.69258 D23 0.00717 -0.00008 -0.00443 0.01453 0.01012 0.01730 D24 -3.13972 -0.00005 -0.00386 0.00778 0.00394 -3.13578 D25 -3.13219 -0.00010 -0.00085 0.01131 0.01045 -3.12174 D26 0.00411 -0.00007 -0.00028 0.00456 0.00427 0.00838 D27 -0.00020 0.00007 0.00260 -0.00809 -0.00551 -0.00571 D28 -3.14012 0.00001 0.00118 -0.00653 -0.00534 3.13772 D29 3.13914 0.00006 0.00373 -0.00452 -0.00086 3.13828 D30 -0.00079 0.00001 0.00231 -0.00296 -0.00069 -0.00148 D31 -0.00716 -0.00007 0.00158 -0.00767 -0.00607 -0.01322 D32 3.13972 -0.00010 0.00101 -0.00093 0.00010 3.13982 D33 3.13277 -0.00001 0.00299 -0.00922 -0.00624 3.12653 D34 -0.00354 -0.00004 0.00243 -0.00249 -0.00007 -0.00361 D35 2.00247 -0.00129 -0.08230 -0.07863 -0.16170 1.84077 D36 0.03432 -0.00123 -0.09100 -0.08316 -0.17439 -0.14007 D37 0.20607 0.00153 0.05577 0.06215 0.11677 0.32284 D38 -1.97303 0.00087 0.04363 0.05177 0.09476 -1.87827 D39 -1.81332 0.00133 0.04273 0.03606 0.07854 -1.73477 D40 2.29078 0.00068 0.03059 0.02567 0.05653 2.34731 D41 -0.30207 -0.00009 0.06416 0.05063 0.11460 -0.18746 D42 1.83497 0.00078 0.04207 0.03655 0.07879 1.91377 D43 -2.46378 0.00049 0.03864 0.04033 0.07905 -2.38473 Item Value Threshold Converged? Maximum Force 0.005379 0.000450 NO RMS Force 0.001025 0.000300 NO Maximum Displacement 0.303381 0.001800 NO RMS Displacement 0.055395 0.001200 NO Predicted change in Energy=-4.007789D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.904660 1.312786 0.210909 2 6 0 4.120644 2.351038 -0.318364 3 1 0 6.915975 0.680570 0.706946 4 6 0 6.303296 1.479799 0.293427 5 6 0 4.747127 3.541935 -0.735766 6 6 0 6.126687 3.693667 -0.653995 7 6 0 6.910173 2.651669 -0.142994 8 1 0 4.142198 4.357814 -1.131563 9 1 0 6.597237 4.618058 -0.983563 10 1 0 7.991390 2.765702 -0.078716 11 16 0 2.532928 0.046413 1.113816 12 8 0 1.929597 1.277833 0.162994 13 8 0 2.380044 0.334516 2.529526 14 6 0 4.333142 0.075608 0.801263 15 1 0 4.562755 -0.804340 0.192292 16 1 0 4.823616 -0.144162 1.781823 17 6 0 2.644686 2.255691 -0.577911 18 1 0 2.475736 1.965423 -1.638144 19 1 0 2.116073 3.214861 -0.393718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404556 0.000000 3 H 2.165903 3.414029 0.000000 4 C 1.410987 2.428439 1.088641 0.000000 5 C 2.426956 1.408879 3.869461 2.780882 0.000000 6 C 2.812474 2.437111 3.399101 2.414542 1.390286 7 C 2.437199 2.811157 2.146547 1.389980 2.413031 8 H 3.414056 2.165389 4.959443 3.870907 1.090071 9 H 3.900821 3.422774 4.296885 3.400850 2.154612 10 H 3.423851 3.900263 2.474179 2.154461 3.399926 11 S 2.836203 3.143768 4.447335 4.116224 4.532362 12 O 2.975654 2.486798 5.051393 4.380302 3.724568 13 O 3.564643 3.899555 4.900634 4.658724 5.152936 14 C 1.485180 2.544858 2.654411 2.472075 3.814350 15 H 2.144637 3.226863 2.829747 2.873500 4.448078 16 H 2.144070 3.336312 2.492691 2.653681 4.464462 17 C 2.572701 1.501635 4.730303 3.840139 2.469737 18 H 3.121635 2.143885 5.183244 4.314744 2.908418 19 H 3.429239 2.184073 5.538334 4.584261 2.673279 6 7 8 9 10 6 C 0.000000 7 C 1.400261 0.000000 8 H 2.146476 3.398512 0.000000 9 H 1.088361 2.161289 2.473227 0.000000 10 H 2.160829 1.089113 4.296463 2.488701 0.000000 11 S 5.416892 5.246637 5.120513 6.466648 6.213813 12 O 4.911140 5.175635 4.007214 5.853082 6.246401 13 O 5.954497 5.747489 5.718014 6.962416 6.648368 14 C 4.292427 3.764147 4.702081 5.380110 4.625338 15 H 4.836751 4.191275 5.345774 5.909666 4.957236 16 H 4.728651 3.984384 5.405547 5.785485 4.686546 17 C 3.768009 4.305848 2.639696 4.622553 5.394122 18 H 4.157502 4.729761 2.959266 4.944868 5.787461 19 H 4.047471 4.833574 2.440479 4.732622 5.900875 11 12 13 14 15 11 S 0.000000 12 O 1.668672 0.000000 13 O 1.452795 2.587127 0.000000 14 C 1.827378 2.762202 2.620786 0.000000 15 H 2.386040 3.357056 3.394685 1.094475 0.000000 16 H 2.393700 3.608050 2.599853 1.118196 1.740831 17 C 2.784841 1.420035 3.662938 3.083142 3.692695 18 H 3.355466 2.003783 4.476437 3.601675 3.921445 19 H 3.533481 2.024050 4.112350 4.024709 4.741691 16 17 18 19 16 H 0.000000 17 C 4.009411 0.000000 18 H 4.653930 1.112157 0.000000 19 H 4.831853 1.110570 1.799736 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 0.590492 -0.628607 -0.277924 2 6 0 0.751112 0.751991 -0.075619 3 1 0 1.596022 -2.546350 -0.325954 4 6 0 1.714844 -1.474823 -0.174793 5 6 0 2.026938 1.256429 0.244930 6 6 0 3.128676 0.413734 0.339450 7 6 0 2.971975 -0.960335 0.120110 8 1 0 2.154605 2.324778 0.419818 9 1 0 4.108996 0.818087 0.584402 10 1 0 3.832700 -1.623826 0.191523 11 16 0 -2.220763 -0.268888 -0.170694 12 8 0 -1.669629 1.305693 -0.208250 13 8 0 -2.672805 -0.650005 1.156341 14 6 0 -0.729464 -1.276625 -0.486611 15 1 0 -0.826272 -1.675364 -1.501259 16 1 0 -0.820510 -2.181154 0.164464 17 6 0 -0.330698 1.773516 -0.278301 18 1 0 -0.248213 2.198165 -1.302881 19 1 0 -0.268896 2.610679 0.448819 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1665564 0.7033516 0.5734114 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0938195915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.001557 -0.002369 -0.003186 Ang= 0.49 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) = -0.697255811903E-01 A.U. after 18 cycles NFock= 17 Conv=0.33D-08 -V/T= 0.9980 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 -0.004294012 0.004513558 0.006994706 2 6 0.002219344 -0.000820762 -0.002684333 3 1 0.000040995 -0.000406923 0.000164727 4 6 -0.000306125 -0.001444193 -0.000400650 5 6 -0.001415301 -0.000101904 -0.000571561 6 6 0.001179452 0.001062041 -0.000097867 7 6 0.001341543 0.000774305 -0.000255417 8 1 -0.000229667 0.000124201 -0.000050577 9 1 0.000036403 0.000188162 0.000049488 10 1 0.000107187 -0.000099529 -0.000062326 11 16 -0.001340623 0.003079696 -0.004558203 12 8 -0.003365208 -0.001930011 -0.000687189 13 8 0.000190902 0.002756915 0.004920410 14 6 -0.000399510 -0.000552558 0.001424280 15 1 0.001542264 -0.004055736 -0.005991363 16 1 0.000236298 0.001986288 -0.000919274 17 6 0.005234243 -0.003506239 0.001144817 18 1 -0.000531062 -0.000046212 -0.001695682 19 1 -0.000247123 -0.001521097 0.003276015 ------------------------------------------------------------------- Cartesian Forces: Max 0.006994706 RMS 0.002329462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006917951 RMS 0.001483949 Search for a local minimum. Step number 30 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 28 29 30 DE= -5.30D-04 DEPred=-4.01D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 4.03D-01 DXNew= 1.2000D+00 1.2102D+00 Trust test= 1.32D+00 RLast= 4.03D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 0 -1 1 0 0 -1 0 0 0 1 ITU= 0 0 -1 0 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00196 0.00813 0.00883 0.01189 0.01919 Eigenvalues --- 0.02387 0.02404 0.02490 0.02796 0.02921 Eigenvalues --- 0.03405 0.04508 0.05583 0.09245 0.09591 Eigenvalues --- 0.09825 0.10428 0.11007 0.11231 0.11272 Eigenvalues --- 0.11532 0.12343 0.14573 0.15265 0.16811 Eigenvalues --- 0.18150 0.21360 0.22505 0.23791 0.25320 Eigenvalues --- 0.25624 0.26202 0.27041 0.27582 0.27809 Eigenvalues --- 0.30140 0.31249 0.35692 0.38145 0.41801 Eigenvalues --- 0.47977 0.50343 0.54461 0.56138 0.58562 Eigenvalues --- 0.60209 0.63531 0.73262 0.86392 1.23033 Eigenvalues --- 1.72001 RFO step: Lambda=-4.45225495D-04 EMin= 1.95653024D-03 Quartic linear search produced a step of 0.48372. Iteration 1 RMS(Cart)= 0.04404243 RMS(Int)= 0.00140860 Iteration 2 RMS(Cart)= 0.00146136 RMS(Int)= 0.00072397 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00072397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65423 -0.00348 0.00448 0.00238 0.00714 2.66137 R2 2.66638 0.00064 -0.00140 0.00028 -0.00118 2.66520 R3 2.80658 -0.00090 0.00010 0.00286 0.00310 2.80969 R4 2.66240 0.00051 -0.00147 -0.00051 -0.00206 2.66034 R5 2.83768 -0.00117 0.00076 -0.00066 0.00042 2.83810 R6 2.05723 0.00038 -0.00031 -0.00052 -0.00083 2.05640 R7 2.62668 0.00188 0.00004 0.00170 0.00182 2.62850 R8 2.62726 0.00171 0.00005 0.00053 0.00065 2.62791 R9 2.05993 0.00024 -0.00028 0.00028 0.00001 2.05994 R10 2.64611 0.00096 -0.00124 -0.00055 -0.00164 2.64447 R11 2.05671 0.00016 -0.00002 -0.00044 -0.00046 2.05624 R12 2.05812 0.00009 0.00003 0.00048 0.00050 2.05863 R13 3.15333 -0.00358 -0.00886 -0.00913 -0.01838 3.13495 R14 2.74538 0.00532 -0.00580 -0.00086 -0.00666 2.73873 R15 3.45324 0.00134 0.00219 0.00307 0.00498 3.45822 R16 2.68348 -0.00071 0.00114 0.00280 0.00385 2.68732 R17 2.06826 0.00692 -0.00385 0.00147 -0.00238 2.06588 R18 2.11308 -0.00109 0.00070 0.00031 0.00102 2.11410 R19 2.10167 0.00171 0.00007 0.00189 0.00196 2.10363 R20 2.09867 -0.00065 -0.00235 -0.00073 -0.00308 2.09559 A1 2.08042 0.00006 -0.00131 -0.00070 -0.00200 2.07842 A2 2.15406 0.00042 -0.00256 -0.00194 -0.00588 2.14818 A3 2.04519 -0.00038 0.00258 0.00251 0.00576 2.05095 A4 2.08089 0.00126 0.00029 0.00080 0.00115 2.08205 A5 2.17347 -0.00211 0.00030 -0.00081 -0.00141 2.17206 A6 2.02587 0.00087 -0.00130 0.00017 -0.00043 2.02544 A7 2.08654 -0.00027 0.00049 0.00299 0.00355 2.09009 A8 2.11089 0.00010 0.00044 -0.00194 -0.00167 2.10922 A9 2.08575 0.00017 -0.00093 -0.00106 -0.00192 2.08383 A10 2.11305 -0.00028 -0.00035 0.00110 0.00058 2.11362 A11 2.08687 0.00002 0.00091 -0.00177 -0.00078 2.08608 A12 2.08327 0.00026 -0.00055 0.00068 0.00021 2.08348 A13 2.08916 -0.00069 0.00042 -0.00269 -0.00222 2.08694 A14 2.09890 0.00032 -0.00038 0.00147 0.00106 2.09996 A15 2.09512 0.00037 -0.00004 0.00123 0.00116 2.09628 A16 2.09170 -0.00044 0.00042 0.00358 0.00406 2.09576 A17 2.09808 0.00014 -0.00033 -0.00262 -0.00298 2.09509 A18 2.09335 0.00030 -0.00011 -0.00092 -0.00107 2.09228 A19 1.95074 -0.00016 0.01732 0.01356 0.03146 1.98220 A20 1.82032 0.00097 -0.00159 0.00201 -0.00362 1.81669 A21 1.84126 -0.00094 -0.00058 -0.00309 -0.00280 1.83845 A22 2.24388 -0.00363 0.00500 -0.00437 -0.00336 2.24052 A23 2.04923 -0.00052 -0.00681 -0.00797 -0.01670 2.03253 A24 1.92144 -0.00152 0.00377 0.00006 0.00428 1.92571 A25 1.86397 0.00036 0.00587 0.00827 0.01450 1.87848 A26 1.81098 0.00100 -0.00971 -0.00160 -0.01161 1.79937 A27 2.03589 0.00422 -0.00589 0.00143 -0.00676 2.02913 A28 1.90780 -0.00009 -0.00439 0.00185 -0.00224 1.90556 A29 1.96529 -0.00108 0.00692 0.00066 0.00793 1.97322 A30 1.81436 -0.00053 -0.01069 -0.00672 -0.01702 1.79734 A31 1.84264 -0.00375 0.01507 0.00105 0.01679 1.85944 A32 1.88727 0.00115 -0.00146 0.00121 -0.00025 1.88702 A33 3.73242 -0.00052 -0.00593 -0.00154 -0.00734 3.72508 A34 3.67495 0.00137 -0.00383 0.00667 0.00289 3.67784 A35 4.19706 -0.00027 -0.00570 -0.00529 -0.01166 4.18540 A36 4.32911 -0.00114 0.00395 0.00151 0.00459 4.33370 D1 -0.01631 -0.00057 -0.00427 -0.00675 -0.01096 -0.02727 D2 3.03938 -0.00015 -0.01636 -0.00431 -0.02040 3.01898 D3 3.03270 0.00068 -0.02703 -0.00841 -0.03514 2.99756 D4 -0.19480 0.00109 -0.03913 -0.00597 -0.04458 -0.23938 D5 3.13668 0.00052 -0.00141 0.01036 0.00886 -3.13765 D6 -0.00235 0.00057 -0.00125 0.01681 0.01546 0.01311 D7 0.08194 -0.00069 0.02007 0.01215 0.03229 0.11423 D8 -3.05709 -0.00064 0.02023 0.01860 0.03889 -3.01820 D9 -0.19297 -0.00165 -0.00535 -0.02013 -0.02501 -0.21798 D10 -2.31568 -0.00069 -0.00076 -0.00933 -0.00999 -2.32568 D11 2.85778 -0.00040 -0.02777 -0.02192 -0.04920 2.80857 D12 0.73506 0.00056 -0.02319 -0.01112 -0.03419 0.70087 D13 0.02052 0.00018 0.00627 -0.00727 -0.00101 0.01951 D14 -3.12347 0.00023 0.00402 -0.00430 -0.00027 -3.12374 D15 -3.04230 -0.00005 0.01731 -0.00946 0.00771 -3.03459 D16 0.09689 0.00000 0.01506 -0.00649 0.00845 0.10534 D17 0.39796 0.00106 0.01699 0.00388 0.02087 0.41883 D18 -1.65278 -0.00095 0.03848 0.01027 0.04877 -1.60401 D19 2.53247 -0.00163 0.03880 0.00705 0.04548 2.57795 D20 -2.82709 0.00148 0.00529 0.00628 0.01178 -2.81531 D21 1.40536 -0.00053 0.02678 0.01267 0.03968 1.44504 D22 -0.69258 -0.00121 0.02710 0.00945 0.03639 -0.65619 D23 0.01730 -0.00019 0.00490 -0.01269 -0.00776 0.00953 D24 -3.13578 -0.00012 0.00191 -0.00853 -0.00660 3.14081 D25 -3.12174 -0.00014 0.00506 -0.00625 -0.00120 -3.12293 D26 0.00838 -0.00006 0.00207 -0.00209 -0.00003 0.00834 D27 -0.00571 0.00022 -0.00267 0.01150 0.00879 0.00309 D28 3.13772 0.00006 -0.00258 0.00734 0.00476 -3.14070 D29 3.13828 0.00018 -0.00041 0.00854 0.00805 -3.13685 D30 -0.00148 0.00001 -0.00033 0.00438 0.00402 0.00254 D31 -0.01322 -0.00020 -0.00293 -0.00151 -0.00443 -0.01765 D32 3.13982 -0.00027 0.00005 -0.00565 -0.00558 3.13424 D33 3.12653 -0.00003 -0.00302 0.00264 -0.00040 3.12614 D34 -0.00361 -0.00010 -0.00004 -0.00150 -0.00155 -0.00516 D35 1.84077 -0.00145 -0.07822 -0.04880 -0.12764 1.71313 D36 -0.14007 -0.00081 -0.08436 -0.05241 -0.13677 -0.27684 D37 0.32284 0.00193 0.05648 0.04320 0.09884 0.42168 D38 -1.87827 0.00149 0.04584 0.03494 0.08042 -1.79784 D39 -1.73477 0.00208 0.03799 0.02838 0.06626 -1.66851 D40 2.34731 0.00164 0.02735 0.02013 0.04784 2.39515 D41 -0.18746 -0.00080 0.05544 0.03250 0.08752 -0.09994 D42 1.91377 0.00116 0.03811 0.03078 0.06881 1.98258 D43 -2.38473 0.00073 0.03824 0.02976 0.06791 -2.31682 Item Value Threshold Converged? Maximum Force 0.006918 0.000450 NO RMS Force 0.001484 0.000300 NO Maximum Displacement 0.256312 0.001800 NO RMS Displacement 0.044229 0.001200 NO Predicted change in Energy=-3.459617D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.906422 1.294273 0.190991 2 6 0 4.117577 2.342208 -0.321813 3 1 0 6.924538 0.660130 0.661821 4 6 0 6.304236 1.464186 0.270800 5 6 0 4.738007 3.544522 -0.710887 6 6 0 6.116330 3.704287 -0.618431 7 6 0 6.902554 2.652709 -0.134350 8 1 0 4.129131 4.364171 -1.092604 9 1 0 6.582493 4.639459 -0.921985 10 1 0 7.983460 2.769997 -0.066285 11 16 0 2.537636 0.099358 1.163079 12 8 0 1.934077 1.248671 0.130176 13 8 0 2.444348 0.470151 2.561007 14 6 0 4.328972 0.062372 0.790666 15 1 0 4.522681 -0.826025 0.183743 16 1 0 4.838899 -0.175145 1.757685 17 6 0 2.645561 2.239118 -0.601320 18 1 0 2.495175 1.925215 -1.658700 19 1 0 2.105867 3.195225 -0.445335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408337 0.000000 3 H 2.167166 3.417009 0.000000 4 C 1.410362 2.429730 1.088200 0.000000 5 C 2.430096 1.407789 3.871041 2.782908 0.000000 6 C 2.815530 2.436853 3.399873 2.417456 1.390628 7 C 2.436337 2.808496 2.145867 1.390942 2.411014 8 H 3.417027 2.163928 4.961071 3.872966 1.090075 9 H 3.903614 3.422482 4.296568 3.403311 2.155361 10 H 3.422296 3.897864 2.470424 2.153732 3.398289 11 S 2.825584 3.119535 4.450913 4.104411 4.496947 12 O 2.973318 2.483504 5.053091 4.377729 3.720261 13 O 3.515390 3.822950 4.869815 4.596943 5.041618 14 C 1.486821 2.545575 2.666622 2.477299 3.814097 15 H 2.154755 3.233790 2.864634 2.902857 4.466364 16 H 2.149018 3.343902 2.499697 2.654325 4.465416 17 C 2.575264 1.501860 4.732692 3.840184 2.468687 18 H 3.103797 2.143207 5.157956 4.294702 2.924175 19 H 3.444074 2.188578 5.556266 4.597352 2.668462 6 7 8 9 10 6 C 0.000000 7 C 1.399392 0.000000 8 H 2.146916 3.396944 0.000000 9 H 1.088118 2.161015 2.474648 0.000000 10 H 2.159615 1.089379 4.295413 2.487935 0.000000 11 S 5.382968 5.220674 5.080314 6.428132 6.188752 12 O 4.907312 5.169823 4.002474 5.849125 6.240839 13 O 5.835402 5.648373 5.599174 6.829247 6.547803 14 C 4.294618 3.766806 4.700225 5.381566 4.628269 15 H 4.868976 4.226886 5.359298 5.944491 4.997087 16 H 4.725224 3.979350 5.406783 5.779374 4.678567 17 C 3.767393 4.302454 2.637838 4.622110 5.390849 18 H 4.166536 4.719945 2.989779 4.961455 5.776739 19 H 4.046347 4.837277 2.424662 4.727916 5.905133 11 12 13 14 15 11 S 0.000000 12 O 1.658943 0.000000 13 O 1.449273 2.602961 0.000000 14 C 1.830012 2.753012 2.617671 0.000000 15 H 2.399132 3.317846 3.413345 1.093218 0.000000 16 H 2.392639 3.621330 2.606839 1.118734 1.732320 17 C 2.775487 1.422070 3.629056 3.083784 3.678995 18 H 3.361249 1.993144 4.463824 3.582232 3.882615 19 H 3.515369 2.037106 4.071694 4.035426 4.733623 16 17 18 19 16 H 0.000000 17 C 4.025457 0.000000 18 H 4.645023 1.113195 0.000000 19 H 4.866432 1.108938 1.799095 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 0.585851 -0.628067 -0.319898 2 6 0 0.732300 0.753464 -0.088942 3 1 0 1.616889 -2.532733 -0.396129 4 6 0 1.716922 -1.464168 -0.216294 5 6 0 1.994736 1.261510 0.271635 6 6 0 3.100989 0.425914 0.380398 7 6 0 2.960635 -0.942639 0.124151 8 1 0 2.108687 2.327749 0.467628 9 1 0 4.070722 0.832095 0.660815 10 1 0 3.825394 -1.600673 0.201169 11 16 0 -2.211434 -0.278227 -0.128224 12 8 0 -1.686154 1.289187 -0.267466 13 8 0 -2.571673 -0.650671 1.225254 14 6 0 -0.733695 -1.280543 -0.528969 15 1 0 -0.855105 -1.656468 -1.548315 16 1 0 -0.812531 -2.206568 0.093789 17 6 0 -0.349107 1.771470 -0.312107 18 1 0 -0.263406 2.175451 -1.345866 19 1 0 -0.296876 2.622998 0.396352 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1317877 0.7122873 0.5832723 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5153383851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000794 -0.002411 -0.003146 Ang= 0.46 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) = -0.701958846109E-01 A.U. after 17 cycles NFock= 16 Conv=0.85D-08 -V/T= 0.9980 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 -0.005432275 0.005411775 0.007815395 2 6 0.002964844 -0.002147205 -0.002603876 3 1 -0.000153486 -0.000659180 0.000247084 4 6 -0.001202199 -0.000851206 -0.000222247 5 6 -0.001707908 -0.000054427 -0.000561635 6 6 0.001202164 0.000555441 -0.000171653 7 6 0.002133470 0.000452509 -0.000497050 8 1 -0.000184558 0.000251912 -0.000008484 9 1 0.000025669 0.000264751 0.000100234 10 1 0.000116541 -0.000074909 -0.000072398 11 16 -0.001130168 -0.001316726 -0.006421939 12 8 -0.003317269 -0.000229907 -0.000597685 13 8 0.000183990 0.004558569 0.007536816 14 6 0.000474251 0.000592275 0.001626021 15 1 0.000524927 -0.003506540 -0.006833812 16 1 0.000446908 0.002576055 -0.001239876 17 6 0.005678016 -0.004880798 -0.000069687 18 1 -0.000275810 0.000802795 -0.002055497 19 1 -0.000347107 -0.001745185 0.004030286 ------------------------------------------------------------------- Cartesian Forces: Max 0.007815395 RMS 0.002770753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008424256 RMS 0.001766655 Search for a local minimum. Step number 31 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 30 31 DE= -4.70D-04 DEPred=-3.46D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 2.0182D+00 9.3662D-01 Trust test= 1.36D+00 RLast= 3.12D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 1 0 -1 1 0 0 -1 0 0 0 ITU= 1 0 0 -1 0 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00197 0.00850 0.00874 0.01189 0.01878 Eigenvalues --- 0.02320 0.02439 0.02489 0.02746 0.02837 Eigenvalues --- 0.03319 0.04301 0.05570 0.09085 0.09524 Eigenvalues --- 0.09825 0.10084 0.11007 0.11260 0.11313 Eigenvalues --- 0.11433 0.12394 0.14557 0.15401 0.16812 Eigenvalues --- 0.18110 0.20330 0.22122 0.23294 0.25309 Eigenvalues --- 0.25581 0.26183 0.26663 0.27323 0.27596 Eigenvalues --- 0.29160 0.31035 0.35024 0.38146 0.40672 Eigenvalues --- 0.47983 0.50191 0.54157 0.55999 0.58795 Eigenvalues --- 0.60135 0.63572 0.73738 0.81292 1.03535 Eigenvalues --- 1.73029 RFO step: Lambda=-8.25105653D-04 EMin= 1.96996016D-03 Quartic linear search produced a step of 0.72062. Iteration 1 RMS(Cart)= 0.04554374 RMS(Int)= 0.00159751 Iteration 2 RMS(Cart)= 0.00173861 RMS(Int)= 0.00079372 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00079372 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66137 -0.00573 0.00515 -0.00143 0.00395 2.66532 R2 2.66520 -0.00004 -0.00085 0.00084 -0.00011 2.66509 R3 2.80969 -0.00242 0.00224 0.00256 0.00487 2.81456 R4 2.66034 0.00061 -0.00148 -0.00070 -0.00226 2.65807 R5 2.83810 -0.00170 0.00031 -0.00104 -0.00039 2.83772 R6 2.05640 0.00049 -0.00060 0.00083 0.00023 2.05663 R7 2.62850 0.00162 0.00131 0.00044 0.00183 2.63033 R8 2.62791 0.00207 0.00047 0.00200 0.00257 2.63047 R9 2.05994 0.00030 0.00001 -0.00068 -0.00067 2.05927 R10 2.64447 0.00093 -0.00118 0.00019 -0.00082 2.64365 R11 2.05624 0.00021 -0.00033 0.00038 0.00005 2.05629 R12 2.05863 0.00010 0.00036 -0.00035 0.00001 2.05864 R13 3.13495 -0.00197 -0.01325 -0.00893 -0.02248 3.11247 R14 2.73873 0.00842 -0.00480 0.00228 -0.00252 2.73621 R15 3.45822 0.00116 0.00359 0.00250 0.00570 3.46392 R16 2.68732 -0.00045 0.00277 0.00410 0.00688 2.69421 R17 2.06588 0.00674 -0.00171 0.00578 0.00407 2.06996 R18 2.11410 -0.00141 0.00073 -0.00206 -0.00132 2.11278 R19 2.10363 0.00176 0.00141 -0.00049 0.00092 2.10456 R20 2.09559 -0.00077 -0.00222 0.00162 -0.00061 2.09498 A1 2.07842 0.00056 -0.00144 -0.00171 -0.00303 2.07539 A2 2.14818 0.00097 -0.00424 0.00005 -0.00555 2.14263 A3 2.05095 -0.00140 0.00415 0.00296 0.00814 2.05910 A4 2.08205 0.00118 0.00083 0.00297 0.00374 2.08579 A5 2.17206 -0.00245 -0.00101 -0.00518 -0.00684 2.16522 A6 2.02544 0.00130 -0.00031 0.00323 0.00360 2.02904 A7 2.09009 -0.00081 0.00256 -0.00247 0.00020 2.09030 A8 2.10922 0.00052 -0.00120 0.00160 0.00016 2.10939 A9 2.08383 0.00029 -0.00138 0.00088 -0.00039 2.08344 A10 2.11362 -0.00047 0.00041 -0.00338 -0.00316 2.11046 A11 2.08608 0.00022 -0.00056 0.00389 0.00341 2.08949 A12 2.08348 0.00024 0.00015 -0.00052 -0.00028 2.08320 A13 2.08694 -0.00060 -0.00160 0.00263 0.00109 2.08803 A14 2.09996 0.00025 0.00076 -0.00205 -0.00132 2.09864 A15 2.09628 0.00035 0.00084 -0.00057 0.00023 2.09652 A16 2.09576 -0.00122 0.00293 -0.00242 0.00055 2.09632 A17 2.09509 0.00055 -0.00215 0.00106 -0.00112 2.09398 A18 2.09228 0.00066 -0.00077 0.00134 0.00055 2.09283 A19 1.98220 -0.00030 0.02267 0.01482 0.03864 2.02084 A20 1.81669 -0.00074 -0.00261 0.00184 -0.00544 1.81126 A21 1.83845 -0.00080 -0.00202 -0.00414 -0.00529 1.83317 A22 2.24052 -0.00331 -0.00242 -0.01221 -0.01843 2.22209 A23 2.03253 0.00057 -0.01203 -0.00982 -0.02420 2.00833 A24 1.92571 -0.00233 0.00308 -0.00135 0.00211 1.92783 A25 1.87848 -0.00061 0.01045 0.01055 0.02148 1.89996 A26 1.79937 0.00190 -0.00837 0.00112 -0.00787 1.79149 A27 2.02913 0.00425 -0.00487 0.00776 0.00084 2.02996 A28 1.90556 -0.00014 -0.00162 0.00388 0.00284 1.90840 A29 1.97322 -0.00127 0.00571 -0.00445 0.00148 1.97470 A30 1.79734 0.00015 -0.01227 -0.00250 -0.01444 1.78290 A31 1.85944 -0.00412 0.01210 -0.01033 0.00263 1.86206 A32 1.88702 0.00116 -0.00018 0.00596 0.00568 1.89270 A33 3.72508 -0.00043 -0.00529 -0.00023 -0.00576 3.71932 A34 3.67784 0.00129 0.00208 0.01167 0.01361 3.69145 A35 4.18540 -0.00007 -0.00840 -0.00392 -0.01328 4.17212 A36 4.33370 -0.00122 0.00330 -0.00129 0.00106 4.33475 D1 -0.02727 -0.00071 -0.00790 -0.01255 -0.02034 -0.04761 D2 3.01898 -0.00021 -0.01470 0.00087 -0.01330 3.00568 D3 2.99756 0.00057 -0.02532 0.00105 -0.02422 2.97333 D4 -0.23938 0.00107 -0.03212 0.01447 -0.01719 -0.25657 D5 -3.13765 0.00058 0.00639 -0.00029 0.00592 -3.13173 D6 0.01311 0.00048 0.01114 -0.00196 0.00895 0.02206 D7 0.11423 -0.00077 0.02327 -0.01296 0.01050 0.12473 D8 -3.01820 -0.00088 0.02802 -0.01463 0.01353 -3.00467 D9 -0.21798 -0.00170 -0.01802 -0.03880 -0.05565 -0.27363 D10 -2.32568 -0.00101 -0.00720 -0.02678 -0.03345 -2.35913 D11 2.80857 -0.00033 -0.03546 -0.02570 -0.06020 2.74837 D12 0.70087 0.00037 -0.02464 -0.01367 -0.03799 0.66288 D13 0.01951 0.00045 -0.00073 0.02064 0.01993 0.03944 D14 -3.12374 0.00034 -0.00019 0.01329 0.01317 -3.11057 D15 -3.03459 0.00019 0.00556 0.00879 0.01400 -3.02059 D16 0.10534 0.00009 0.00609 0.00144 0.00724 0.11259 D17 0.41883 0.00106 0.01504 0.00236 0.01701 0.43583 D18 -1.60401 -0.00170 0.03515 -0.00209 0.03289 -1.57111 D19 2.57795 -0.00224 0.03277 -0.00944 0.02270 2.60064 D20 -2.81531 0.00154 0.00849 0.01539 0.02386 -2.79145 D21 1.44504 -0.00121 0.02860 0.01094 0.03975 1.48479 D22 -0.65619 -0.00175 0.02622 0.00358 0.02955 -0.62664 D23 0.00953 0.00003 -0.00559 0.00877 0.00326 0.01279 D24 3.14081 -0.00003 -0.00476 0.00623 0.00154 -3.14084 D25 -3.12293 -0.00007 -0.00086 0.00712 0.00628 -3.11665 D26 0.00834 -0.00012 -0.00002 0.00459 0.00456 0.01290 D27 0.00309 0.00007 0.00634 -0.01384 -0.00759 -0.00450 D28 -3.14070 -0.00003 0.00343 -0.00875 -0.00532 3.13716 D29 -3.13685 0.00018 0.00580 -0.00651 -0.00086 -3.13771 D30 0.00254 0.00007 0.00290 -0.00142 0.00141 0.00395 D31 -0.01765 -0.00027 -0.00319 -0.00092 -0.00407 -0.02172 D32 3.13424 -0.00022 -0.00402 0.00161 -0.00234 3.13191 D33 3.12614 -0.00017 -0.00029 -0.00600 -0.00633 3.11981 D34 -0.00516 -0.00012 -0.00112 -0.00346 -0.00460 -0.00976 D35 1.71313 -0.00153 -0.09198 -0.03658 -0.12897 1.58416 D36 -0.27684 0.00000 -0.09856 -0.03969 -0.13780 -0.41464 D37 0.42168 0.00177 0.07123 0.04823 0.11920 0.54088 D38 -1.79784 0.00170 0.05795 0.04214 0.10030 -1.69754 D39 -1.66851 0.00281 0.04775 0.03251 0.08044 -1.58806 D40 2.39515 0.00275 0.03448 0.02642 0.06154 2.45670 D41 -0.09994 -0.00116 0.06307 0.01624 0.07858 -0.02136 D42 1.98258 0.00107 0.04959 0.02352 0.07258 2.05516 D43 -2.31682 0.00085 0.04894 0.02514 0.07375 -2.24307 Item Value Threshold Converged? Maximum Force 0.008424 0.000450 NO RMS Force 0.001767 0.000300 NO Maximum Displacement 0.273000 0.001800 NO RMS Displacement 0.045910 0.001200 NO Predicted change in Energy=-5.977238D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.906653 1.280682 0.179047 2 6 0 4.116419 2.332666 -0.329055 3 1 0 6.927523 0.649935 0.643366 4 6 0 6.303550 1.456000 0.262108 5 6 0 4.727575 3.548270 -0.685838 6 6 0 6.106549 3.711236 -0.588362 7 6 0 6.896921 2.654350 -0.124255 8 1 0 4.116615 4.373256 -1.051370 9 1 0 6.568244 4.655090 -0.871266 10 1 0 7.977491 2.773923 -0.054748 11 16 0 2.544886 0.163071 1.210956 12 8 0 1.935492 1.217901 0.102469 13 8 0 2.526625 0.614616 2.586567 14 6 0 4.320848 0.046530 0.772351 15 1 0 4.475152 -0.844415 0.154088 16 1 0 4.848946 -0.219547 1.721200 17 6 0 2.649019 2.214778 -0.625386 18 1 0 2.511109 1.879864 -1.678526 19 1 0 2.098348 3.166676 -0.485087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410428 0.000000 3 H 2.167338 3.417528 0.000000 4 C 1.410304 2.429312 1.088321 0.000000 5 C 2.433527 1.406592 3.873874 2.785658 0.000000 6 C 2.817137 2.434812 3.400399 2.418304 1.391987 7 C 2.437237 2.806531 2.146592 1.391908 2.412578 8 H 3.420833 2.164659 4.963512 3.875344 1.089719 9 H 3.905211 3.420394 4.297028 3.404228 2.155805 10 H 3.422642 3.895873 2.470045 2.153926 3.399977 11 S 2.809240 3.090063 4.445976 4.086506 4.452138 12 O 2.972810 2.487037 5.053269 4.377454 3.721260 13 O 3.450265 3.738983 4.810945 4.514001 4.915196 14 C 1.489398 2.545841 2.678711 2.485571 3.814961 15 H 2.168607 3.233568 2.913178 2.940514 4.479384 16 H 2.152267 3.354689 2.497641 2.655613 4.472697 17 C 2.572267 1.501656 4.729066 3.836533 2.470273 18 H 3.090020 2.145489 5.138932 4.281160 2.946477 19 H 3.447408 2.189185 5.561324 4.600917 2.664348 6 7 8 9 10 6 C 0.000000 7 C 1.398961 0.000000 8 H 2.147669 3.397688 0.000000 9 H 1.088144 2.160789 2.474339 0.000000 10 H 2.159566 1.089385 4.296217 2.488265 0.000000 11 S 5.339706 5.189361 5.031313 6.379756 6.158875 12 O 4.908327 5.170161 4.005610 5.850198 6.241127 13 O 5.699569 5.532501 5.467178 6.679575 6.430482 14 C 4.297713 3.773696 4.699812 5.384337 4.636141 15 H 4.895574 4.264247 5.367101 5.973018 5.040076 16 H 4.729344 3.982360 5.414545 5.782642 4.680027 17 C 3.767660 4.299886 2.644679 4.623408 5.388031 18 H 4.179661 4.717090 3.031168 4.981354 5.772116 19 H 4.046342 4.839316 2.418660 4.726996 5.907941 11 12 13 14 15 11 S 0.000000 12 O 1.647049 0.000000 13 O 1.447941 2.623764 0.000000 14 C 1.833029 2.740579 2.614066 0.000000 15 H 2.420315 3.271954 3.441292 1.095373 0.000000 16 H 2.390698 3.629705 2.614931 1.118034 1.728011 17 C 2.755449 1.425713 3.590563 3.074082 3.647054 18 H 3.361194 1.985314 4.448833 3.555709 3.825916 19 H 3.478160 2.041927 4.016402 4.031869 4.706017 16 17 18 19 16 H 0.000000 17 C 4.033867 0.000000 18 H 4.629379 1.113683 0.000000 19 H 4.888763 1.108617 1.802928 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 0.578576 -0.625428 -0.356296 2 6 0 0.712447 0.756077 -0.105641 3 1 0 1.631234 -2.517714 -0.448587 4 6 0 1.716786 -1.451241 -0.249197 5 6 0 1.957778 1.269115 0.299875 6 6 0 3.070546 0.440389 0.412064 7 6 0 2.949591 -0.923051 0.123114 8 1 0 2.057940 2.331132 0.522531 9 1 0 4.029680 0.849749 0.722781 10 1 0 3.819624 -1.574040 0.200679 11 16 0 -2.196476 -0.286061 -0.081085 12 8 0 -1.711517 1.269760 -0.319841 13 8 0 -2.451379 -0.662435 1.293652 14 6 0 -0.740159 -1.279278 -0.583732 15 1 0 -0.881489 -1.617614 -1.615912 16 1 0 -0.809513 -2.231714 -0.002306 17 6 0 -0.374406 1.763776 -0.347026 18 1 0 -0.290218 2.155351 -1.386194 19 1 0 -0.337421 2.621072 0.354905 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0972335 0.7228291 0.5951014 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0222393828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000249 -0.003211 -0.003960 Ang= -0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710275479376E-01 A.U. after 17 cycles NFock= 16 Conv=0.89D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004921319 0.004462704 0.007279592 2 6 0.002010397 -0.003173969 -0.001356084 3 1 -0.000265091 -0.000623893 0.000167696 4 6 -0.002049992 -0.001077133 0.000127745 5 6 -0.000407006 -0.000703211 -0.001198091 6 6 0.000725813 0.000674858 0.000111141 7 6 0.001706894 0.000200054 -0.000490670 8 1 -0.000333460 0.000191136 -0.000003130 9 1 0.000039172 0.000221983 0.000096970 10 1 0.000096853 -0.000044260 -0.000087980 11 16 -0.001320967 -0.008395487 -0.005295878 12 8 -0.001587954 0.002656624 -0.000996207 13 8 0.000415843 0.006567745 0.008071665 14 6 0.002089121 0.002214524 0.001149538 15 1 -0.001059634 -0.001226800 -0.006494743 16 1 0.000857402 0.002603587 -0.001234276 17 6 0.004076955 -0.004483838 -0.001252898 18 1 0.000133944 0.001672727 -0.002243839 19 1 -0.000206969 -0.001737352 0.003649448 ------------------------------------------------------------------- Cartesian Forces: Max 0.008395487 RMS 0.002876800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009711385 RMS 0.001846962 Search for a local minimum. Step number 32 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 31 32 DE= -8.32D-04 DEPred=-5.98D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 3.30D-01 DXNew= 2.0182D+00 9.8910D-01 Trust test= 1.39D+00 RLast= 3.30D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 0 -1 1 0 0 -1 0 0 ITU= 0 1 0 0 -1 0 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00821 0.00895 0.01189 0.01667 Eigenvalues --- 0.02099 0.02448 0.02487 0.02596 0.02821 Eigenvalues --- 0.03247 0.04120 0.05558 0.07681 0.09629 Eigenvalues --- 0.09823 0.09996 0.11007 0.11263 0.11288 Eigenvalues --- 0.11410 0.12441 0.14706 0.15407 0.16871 Eigenvalues --- 0.17390 0.18429 0.21910 0.23436 0.25154 Eigenvalues --- 0.25694 0.25985 0.26429 0.27171 0.27596 Eigenvalues --- 0.28669 0.30805 0.34975 0.39007 0.40883 Eigenvalues --- 0.48522 0.50175 0.53953 0.55799 0.58825 Eigenvalues --- 0.60320 0.63441 0.70427 0.76158 0.94933 Eigenvalues --- 1.71847 RFO step: Lambda=-1.24081007D-03 EMin= 2.39706347D-03 Quartic linear search produced a step of 0.80854. Iteration 1 RMS(Cart)= 0.04290579 RMS(Int)= 0.00134572 Iteration 2 RMS(Cart)= 0.00147052 RMS(Int)= 0.00078636 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00078636 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66532 -0.00640 0.00319 -0.00871 -0.00548 2.65984 R2 2.66509 -0.00126 -0.00009 0.00201 0.00180 2.66689 R3 2.81456 -0.00456 0.00394 -0.00103 0.00265 2.81721 R4 2.65807 0.00051 -0.00183 0.00184 -0.00004 2.65804 R5 2.83772 -0.00213 -0.00031 -0.00392 -0.00383 2.83389 R6 2.05663 0.00037 0.00018 0.00048 0.00066 2.05729 R7 2.63033 0.00115 0.00148 0.00178 0.00331 2.63363 R8 2.63047 0.00143 0.00208 0.00051 0.00271 2.63318 R9 2.05927 0.00033 -0.00054 0.00096 0.00041 2.05968 R10 2.64365 0.00065 -0.00066 0.00227 0.00178 2.64544 R11 2.05629 0.00018 0.00004 -0.00049 -0.00045 2.05585 R12 2.05864 0.00009 0.00001 0.00027 0.00028 2.05892 R13 3.11247 0.00137 -0.01817 0.00249 -0.01566 3.09681 R14 2.73621 0.00971 -0.00203 0.01115 0.00911 2.74532 R15 3.46392 0.00094 0.00461 -0.00066 0.00335 3.46728 R16 2.69421 -0.00027 0.00557 0.00378 0.00973 2.70394 R17 2.06996 0.00451 0.00329 0.01272 0.01601 2.08597 R18 2.11278 -0.00126 -0.00107 -0.00404 -0.00511 2.10767 R19 2.10456 0.00160 0.00075 0.00209 0.00284 2.10739 R20 2.09498 -0.00093 -0.00049 0.00230 0.00181 2.09679 A1 2.07539 0.00112 -0.00245 -0.00143 -0.00381 2.07158 A2 2.14263 0.00144 -0.00449 0.00445 -0.00193 2.14070 A3 2.05910 -0.00244 0.00658 0.00133 0.00905 2.06814 A4 2.08579 0.00061 0.00302 0.00346 0.00629 2.09208 A5 2.16522 -0.00183 -0.00553 -0.00556 -0.01176 2.15346 A6 2.02904 0.00123 0.00291 0.00359 0.00710 2.03614 A7 2.09030 -0.00084 0.00016 0.00013 0.00045 2.09074 A8 2.10939 0.00046 0.00013 -0.00086 -0.00107 2.10832 A9 2.08344 0.00038 -0.00032 0.00066 0.00050 2.08394 A10 2.11046 -0.00018 -0.00256 0.00073 -0.00201 2.10845 A11 2.08949 -0.00008 0.00276 -0.00434 -0.00150 2.08799 A12 2.08320 0.00026 -0.00023 0.00366 0.00353 2.08673 A13 2.08803 -0.00078 0.00088 -0.00448 -0.00356 2.08446 A14 2.09864 0.00037 -0.00107 0.00289 0.00180 2.10045 A15 2.09652 0.00042 0.00019 0.00159 0.00175 2.09827 A16 2.09632 -0.00125 0.00045 0.00230 0.00270 2.09902 A17 2.09398 0.00061 -0.00090 -0.00167 -0.00255 2.09142 A18 2.09283 0.00065 0.00044 -0.00056 -0.00010 2.09272 A19 2.02084 -0.00120 0.03124 0.00018 0.03274 2.05358 A20 1.81126 -0.00314 -0.00439 0.00316 -0.00579 1.80547 A21 1.83317 -0.00033 -0.00427 -0.00455 -0.00796 1.82520 A22 2.22209 -0.00114 -0.01490 -0.01058 -0.02802 2.19408 A23 2.00833 0.00192 -0.01957 -0.00382 -0.02616 1.98217 A24 1.92783 -0.00278 0.00171 -0.00577 -0.00364 1.92419 A25 1.89996 -0.00189 0.01737 0.00326 0.02121 1.92117 A26 1.79149 0.00280 -0.00637 0.01380 0.00658 1.79807 A27 2.02996 0.00238 0.00068 0.01311 0.01232 2.04229 A28 1.90840 -0.00019 0.00230 0.00647 0.00923 1.91763 A29 1.97470 -0.00091 0.00120 -0.01249 -0.01127 1.96343 A30 1.78290 0.00118 -0.01167 0.01385 0.00227 1.78517 A31 1.86206 -0.00305 0.00213 -0.03033 -0.02761 1.83445 A32 1.89270 0.00076 0.00459 0.01242 0.01694 1.90965 A33 3.71932 0.00002 -0.00466 0.00803 0.00294 3.72226 A34 3.69145 0.00091 0.01100 0.01706 0.02779 3.71924 A35 4.17212 0.00026 -0.01074 0.00108 -0.01087 4.16125 A36 4.33475 -0.00115 0.00086 -0.00758 -0.00793 4.32683 D1 -0.04761 -0.00061 -0.01644 -0.01402 -0.03026 -0.07787 D2 3.00568 -0.00032 -0.01076 0.00709 -0.00301 3.00267 D3 2.97333 0.00041 -0.01959 0.02908 0.00936 2.98270 D4 -0.25657 0.00071 -0.01390 0.05020 0.03661 -0.21996 D5 -3.13173 0.00056 0.00479 0.02060 0.02516 -3.10656 D6 0.02206 0.00047 0.00724 0.02686 0.03373 0.05579 D7 0.12473 -0.00067 0.00849 -0.02067 -0.01207 0.11265 D8 -3.00467 -0.00076 0.01094 -0.01440 -0.00350 -3.00818 D9 -0.27363 -0.00160 -0.04500 -0.05012 -0.09358 -0.36721 D10 -2.35913 -0.00152 -0.02704 -0.04321 -0.06953 -2.42865 D11 2.74837 -0.00035 -0.04867 -0.00758 -0.05487 2.69350 D12 0.66288 -0.00028 -0.03072 -0.00067 -0.03082 0.63206 D13 0.03944 0.00028 0.01611 -0.00855 0.00756 0.04700 D14 -3.11057 0.00028 0.01065 -0.00065 0.01014 -3.10043 D15 -3.02059 0.00016 0.01132 -0.02759 -0.01696 -3.03755 D16 0.11259 0.00016 0.00586 -0.01969 -0.01438 0.09821 D17 0.43583 0.00077 0.01375 -0.00257 0.01082 0.44665 D18 -1.57111 -0.00206 0.02660 -0.03292 -0.00661 -1.57773 D19 2.60064 -0.00229 0.01835 -0.04503 -0.02723 2.57341 D20 -2.79145 0.00103 0.01929 0.01793 0.03726 -2.75419 D21 1.48479 -0.00180 0.03214 -0.01242 0.01983 1.50462 D22 -0.62664 -0.00203 0.02389 -0.02453 -0.00079 -0.62743 D23 0.01279 0.00001 0.00264 -0.01702 -0.01429 -0.00150 D24 -3.14084 -0.00003 0.00124 -0.01034 -0.00899 3.13336 D25 -3.11665 -0.00007 0.00508 -0.01077 -0.00575 -3.12241 D26 0.01290 -0.00012 0.00368 -0.00409 -0.00046 0.01244 D27 -0.00450 0.00022 -0.00614 0.01876 0.01251 0.00801 D28 3.13716 0.00004 -0.00430 0.01243 0.00815 -3.13787 D29 -3.13771 0.00022 -0.00070 0.01093 0.00996 -3.12775 D30 0.00395 0.00004 0.00114 0.00459 0.00560 0.00955 D31 -0.02172 -0.00031 -0.00329 -0.00587 -0.00905 -0.03077 D32 3.13191 -0.00026 -0.00189 -0.01255 -0.01433 3.11757 D33 3.11981 -0.00013 -0.00512 0.00046 -0.00470 3.11511 D34 -0.00976 -0.00008 -0.00372 -0.00622 -0.00998 -0.01974 D35 1.58416 -0.00175 -0.10428 0.02662 -0.07796 1.50620 D36 -0.41464 0.00126 -0.11142 0.03002 -0.08062 -0.49526 D37 0.54088 0.00067 0.09638 0.01531 0.11164 0.65252 D38 -1.69754 0.00135 0.08110 0.02271 0.10431 -1.59323 D39 -1.58806 0.00366 0.06504 0.01570 0.08098 -1.50709 D40 2.45670 0.00434 0.04976 0.02310 0.07365 2.53034 D41 -0.02136 -0.00123 0.06354 -0.03907 0.02374 0.00239 D42 2.05516 0.00058 0.05869 -0.01481 0.04334 2.09850 D43 -2.24307 0.00080 0.05963 -0.00636 0.05289 -2.19018 Item Value Threshold Converged? Maximum Force 0.009711 0.000450 NO RMS Force 0.001847 0.000300 NO Maximum Displacement 0.222695 0.001800 NO RMS Displacement 0.043247 0.001200 NO Predicted change in Energy=-9.181596D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.902714 1.276857 0.182177 2 6 0 4.120115 2.320968 -0.345556 3 1 0 6.926084 0.645534 0.641445 4 6 0 6.300285 1.453738 0.266762 5 6 0 4.723534 3.544611 -0.687652 6 6 0 6.100165 3.720798 -0.563290 7 6 0 6.890214 2.661657 -0.100934 8 1 0 4.108059 4.363582 -1.059730 9 1 0 6.558634 4.671551 -0.826766 10 1 0 7.970021 2.783609 -0.022041 11 16 0 2.554451 0.222400 1.254702 12 8 0 1.929109 1.205389 0.102216 13 8 0 2.619581 0.732462 2.613420 14 6 0 4.307710 0.032626 0.748170 15 1 0 4.419577 -0.848786 0.093130 16 1 0 4.853386 -0.270335 1.672514 17 6 0 2.656769 2.185584 -0.644176 18 1 0 2.514744 1.837786 -1.694177 19 1 0 2.102811 3.134852 -0.491955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407526 0.000000 3 H 2.168760 3.413900 0.000000 4 C 1.411257 2.424905 1.088671 0.000000 5 C 2.435450 1.406573 3.875870 2.787257 0.000000 6 C 2.821782 2.434652 3.404523 2.422519 1.393420 7 C 2.438847 2.801670 2.148758 1.393659 2.412125 8 H 3.420772 2.163900 4.965797 3.877193 1.089938 9 H 3.909473 3.420991 4.301101 3.408353 2.157994 10 H 3.423504 3.891076 2.470097 2.154062 3.400271 11 S 2.788643 3.068569 4.434671 4.064910 4.417550 12 O 2.975539 2.499105 5.057071 4.381317 3.728896 13 O 3.379350 3.678382 4.737321 4.424323 4.819947 14 C 1.490801 2.543214 2.691269 2.494327 3.816875 15 H 2.181676 3.213948 2.969211 2.978057 4.472577 16 H 2.148800 3.365285 2.489578 2.653692 4.487879 17 C 2.559866 1.499628 4.717163 3.826306 2.473937 18 H 3.088325 2.151618 5.131911 4.280549 2.967339 19 H 3.427252 2.180219 5.544841 4.584821 2.659772 6 7 8 9 10 6 C 0.000000 7 C 1.399904 0.000000 8 H 2.151304 3.399444 0.000000 9 H 1.087908 2.162511 2.480813 0.000000 10 H 2.160472 1.089532 4.299751 2.490767 0.000000 11 S 5.302450 5.156216 4.991962 6.337266 6.125216 12 O 4.916085 5.174413 4.009006 5.857456 6.244905 13 O 5.579974 5.415517 5.375187 6.547324 6.307145 14 C 4.305280 3.781813 4.697397 5.391355 4.644745 15 H 4.912877 4.297082 5.347420 5.991317 5.080670 16 H 4.741563 3.986271 5.430824 5.794524 4.680972 17 C 3.770995 4.294626 2.650020 4.630110 5.382874 18 H 4.204746 4.728840 3.053003 5.013549 5.783656 19 H 4.040700 4.826597 2.419332 4.725240 5.896469 11 12 13 14 15 11 S 0.000000 12 O 1.638763 0.000000 13 O 1.452763 2.646990 0.000000 14 C 1.834804 2.729537 2.611266 0.000000 15 H 2.444460 3.228336 3.477383 1.103847 0.000000 16 H 2.387982 3.632492 2.623126 1.115329 1.737023 17 C 2.733184 1.430864 3.567195 3.049502 3.585876 18 H 3.362578 1.992466 4.448384 3.526810 3.747068 19 H 3.425955 2.026336 3.960036 4.002911 4.645331 16 17 18 19 16 H 0.000000 17 C 4.027867 0.000000 18 H 4.609558 1.115184 0.000000 19 H 4.883225 1.109572 1.815876 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 0.566596 -0.618812 -0.379206 2 6 0 0.700743 0.759731 -0.128697 3 1 0 1.633073 -2.503413 -0.499323 4 6 0 1.709573 -1.440336 -0.277469 5 6 0 1.934846 1.275806 0.306163 6 6 0 3.047312 0.447513 0.440219 7 6 0 2.933927 -0.912463 0.128229 8 1 0 2.024103 2.337478 0.536052 9 1 0 3.997361 0.853923 0.780487 10 1 0 3.804479 -1.562648 0.208732 11 16 0 -2.181683 -0.289055 -0.040458 12 8 0 -1.738987 1.261587 -0.332129 13 8 0 -2.338660 -0.696374 1.345172 14 6 0 -0.750579 -1.262928 -0.648750 15 1 0 -0.900847 -1.536214 -1.707623 16 1 0 -0.814491 -2.245130 -0.124200 17 6 0 -0.395839 1.753230 -0.372318 18 1 0 -0.320766 2.153730 -1.410393 19 1 0 -0.374294 2.595017 0.350234 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0681608 0.7323808 0.6057887 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4573686637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.003593 -0.003463 -0.003083 Ang= -0.67 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) = -0.721869980252E-01 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000994642 0.000515787 0.003578141 2 6 -0.000083391 -0.002755592 0.000478036 3 1 -0.000459582 -0.000318804 0.000133043 4 6 -0.002317995 0.000447470 0.001330264 5 6 0.000708167 -0.000533297 -0.000920945 6 6 -0.000652711 -0.000874721 -0.000041680 7 6 0.000960780 -0.000890812 -0.000477887 8 1 0.000043602 0.000121367 -0.000013319 9 1 -0.000023740 0.000087063 0.000065425 10 1 -0.000027278 0.000071261 0.000008920 11 16 -0.001779492 -0.013740765 0.001360447 12 8 0.002392494 0.004750152 -0.002584285 13 8 0.000421261 0.006634460 0.003298271 14 6 0.003553504 0.002349421 -0.000670545 15 1 -0.002503173 0.003243378 -0.003559297 16 1 0.001348017 0.001359838 -0.000720155 17 6 -0.000901351 -0.001930927 -0.001735156 18 1 0.000334584 0.002163842 -0.000607846 19 1 -0.000019057 -0.000699121 0.001078566 ------------------------------------------------------------------- Cartesian Forces: Max 0.013740765 RMS 0.002598366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005743185 RMS 0.001671763 Search for a local minimum. Step number 33 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 31 32 33 DE= -1.16D-03 DEPred=-9.18D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.93D-01 DXNew= 2.0182D+00 8.8034D-01 Trust test= 1.26D+00 RLast= 2.93D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 -1 1 0 0 -1 0 ITU= 0 0 1 0 0 -1 0 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00218 0.00828 0.00898 0.01188 0.01534 Eigenvalues --- 0.02100 0.02445 0.02507 0.02599 0.02821 Eigenvalues --- 0.03205 0.04053 0.05553 0.07080 0.09678 Eigenvalues --- 0.09847 0.10018 0.11008 0.11256 0.11276 Eigenvalues --- 0.11416 0.12437 0.14822 0.15423 0.16572 Eigenvalues --- 0.16934 0.18428 0.21924 0.23789 0.25104 Eigenvalues --- 0.25753 0.26035 0.26908 0.27163 0.27612 Eigenvalues --- 0.28674 0.30793 0.35368 0.39447 0.42013 Eigenvalues --- 0.48979 0.50888 0.55196 0.55727 0.58814 Eigenvalues --- 0.60414 0.63151 0.66938 0.79274 0.96861 Eigenvalues --- 1.70843 RFO step: Lambda=-8.10890741D-04 EMin= 2.18132043D-03 Quartic linear search produced a step of 0.52447. Iteration 1 RMS(Cart)= 0.04970425 RMS(Int)= 0.00171108 Iteration 2 RMS(Cart)= 0.00193091 RMS(Int)= 0.00070488 Iteration 3 RMS(Cart)= 0.00000249 RMS(Int)= 0.00070488 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65984 -0.00341 -0.00288 -0.00335 -0.00628 2.65356 R2 2.66689 -0.00253 0.00094 0.00100 0.00183 2.66872 R3 2.81721 -0.00571 0.00139 -0.00019 0.00082 2.81803 R4 2.65804 -0.00008 -0.00002 0.00063 0.00054 2.65857 R5 2.83389 -0.00108 -0.00201 0.00127 -0.00025 2.83363 R6 2.05729 0.00002 0.00035 0.00155 0.00190 2.05919 R7 2.63363 -0.00090 0.00173 -0.00172 0.00010 2.63373 R8 2.63318 -0.00010 0.00142 0.00147 0.00301 2.63619 R9 2.05968 0.00007 0.00022 -0.00069 -0.00047 2.05921 R10 2.64544 -0.00004 0.00093 0.00191 0.00304 2.64847 R11 2.05585 0.00005 -0.00023 0.00102 0.00079 2.05664 R12 2.05892 -0.00002 0.00015 -0.00116 -0.00102 2.05790 R13 3.09681 0.00489 -0.00821 0.00133 -0.00685 3.08996 R14 2.74532 0.00543 0.00478 0.00628 0.01106 2.75638 R15 3.46728 0.00082 0.00176 -0.00306 -0.00190 3.46538 R16 2.70394 -0.00064 0.00511 -0.00228 0.00330 2.70724 R17 2.08597 -0.00073 0.00840 -0.00046 0.00794 2.09391 R18 2.10767 -0.00031 -0.00268 -0.00258 -0.00526 2.10240 R19 2.10739 -0.00015 0.00149 -0.00234 -0.00085 2.10654 R20 2.09679 -0.00044 0.00095 -0.00122 -0.00028 2.09651 A1 2.07158 0.00167 -0.00200 0.00393 0.00211 2.07369 A2 2.14070 0.00126 -0.00101 -0.00379 -0.00669 2.13401 A3 2.06814 -0.00290 0.00475 -0.00093 0.00514 2.07329 A4 2.09208 -0.00082 0.00330 -0.00314 -0.00012 2.09196 A5 2.15346 -0.00012 -0.00617 -0.00518 -0.01198 2.14148 A6 2.03614 0.00093 0.00372 0.00823 0.01266 2.04879 A7 2.09074 -0.00075 0.00024 -0.00685 -0.00644 2.08430 A8 2.10832 0.00032 -0.00056 0.00279 0.00184 2.11016 A9 2.08394 0.00043 0.00026 0.00429 0.00472 2.08866 A10 2.10845 -0.00023 -0.00105 -0.00298 -0.00433 2.10412 A11 2.08799 0.00023 -0.00079 0.00546 0.00480 2.09279 A12 2.08673 0.00001 0.00185 -0.00254 -0.00056 2.08616 A13 2.08446 0.00027 -0.00187 0.00738 0.00549 2.08995 A14 2.10045 -0.00017 0.00095 -0.00471 -0.00377 2.09668 A15 2.09827 -0.00010 0.00092 -0.00263 -0.00172 2.09655 A16 2.09902 -0.00121 0.00142 -0.00825 -0.00689 2.09212 A17 2.09142 0.00067 -0.00134 0.00539 0.00407 2.09550 A18 2.09272 0.00054 -0.00005 0.00280 0.00276 2.09549 A19 2.05358 -0.00297 0.01717 0.01715 0.03515 2.08873 A20 1.80547 -0.00474 -0.00304 -0.02128 -0.02828 1.77719 A21 1.82520 0.00050 -0.00418 0.00050 -0.00264 1.82256 A22 2.19408 0.00272 -0.01469 0.00050 -0.01639 2.17768 A23 1.98217 0.00286 -0.01372 -0.00871 -0.02504 1.95713 A24 1.92419 -0.00213 -0.00191 0.00355 0.00224 1.92643 A25 1.92117 -0.00282 0.01112 0.00042 0.01208 1.93326 A26 1.79807 0.00294 0.00345 0.00522 0.00798 1.80605 A27 2.04229 -0.00141 0.00646 -0.01001 -0.00470 2.03759 A28 1.91763 -0.00001 0.00484 0.00023 0.00544 1.92307 A29 1.96343 0.00019 -0.00591 -0.00009 -0.00601 1.95741 A30 1.78517 0.00164 0.00119 0.00551 0.00683 1.79200 A31 1.83445 0.00002 -0.01448 0.00660 -0.00749 1.82696 A32 1.90965 -0.00030 0.00889 -0.00148 0.00737 1.91702 A33 3.72226 0.00082 0.00154 0.00877 0.01023 3.73249 A34 3.71924 0.00012 0.01457 0.00563 0.02007 3.73931 A35 4.16125 0.00072 -0.00570 -0.00250 -0.00932 4.15193 A36 4.32683 -0.00075 -0.00416 -0.00651 -0.01208 4.31475 D1 -0.07787 -0.00002 -0.01587 -0.00780 -0.02357 -0.10144 D2 3.00267 -0.00022 -0.00158 -0.00948 -0.01069 2.99198 D3 2.98270 0.00033 0.00491 -0.01935 -0.01456 2.96814 D4 -0.21996 0.00013 0.01920 -0.02103 -0.00167 -0.22162 D5 -3.10656 0.00013 0.01320 -0.01034 0.00268 -3.10388 D6 0.05579 -0.00017 0.01769 -0.02342 -0.00603 0.04977 D7 0.11265 -0.00039 -0.00633 0.00087 -0.00546 0.10719 D8 -3.00818 -0.00069 -0.00184 -0.01221 -0.01417 -3.02235 D9 -0.36721 -0.00108 -0.04908 -0.02740 -0.07546 -0.44267 D10 -2.42865 -0.00196 -0.03646 -0.02844 -0.06439 -2.49305 D11 2.69350 -0.00053 -0.02878 -0.03872 -0.06658 2.62692 D12 0.63206 -0.00141 -0.01616 -0.03975 -0.05551 0.57655 D13 0.04700 0.00013 0.00397 0.03371 0.03762 0.08462 D14 -3.10043 -0.00002 0.00532 0.02210 0.02751 -3.07293 D15 -3.03755 0.00035 -0.00889 0.03571 0.02623 -3.01132 D16 0.09821 0.00020 -0.00754 0.02410 0.01611 0.11432 D17 0.44665 -0.00014 0.00567 0.01903 0.02439 0.47104 D18 -1.57773 -0.00134 -0.00347 0.01822 0.01455 -1.56317 D19 2.57341 -0.00108 -0.01428 0.02002 0.00534 2.57875 D20 -2.75419 -0.00039 0.01954 0.01705 0.03659 -2.71760 D21 1.50462 -0.00159 0.01040 0.01624 0.02675 1.53137 D22 -0.62743 -0.00133 -0.00041 0.01804 0.01754 -0.60989 D23 -0.00150 0.00029 -0.00749 0.02938 0.02197 0.02047 D24 3.13336 0.00014 -0.00472 0.01975 0.01513 -3.13470 D25 -3.12241 0.00000 -0.00302 0.01648 0.01337 -3.10904 D26 0.01244 -0.00015 -0.00024 0.00685 0.00653 0.01898 D27 0.00801 -0.00012 0.00656 -0.02811 -0.02162 -0.01361 D28 -3.13787 -0.00006 0.00428 -0.01704 -0.01271 3.13260 D29 -3.12775 0.00004 0.00522 -0.01654 -0.01156 -3.13931 D30 0.00955 0.00009 0.00294 -0.00547 -0.00265 0.00690 D31 -0.03077 -0.00009 -0.00475 -0.00338 -0.00801 -0.03878 D32 3.11757 0.00006 -0.00752 0.00626 -0.00118 3.11639 D33 3.11511 -0.00014 -0.00246 -0.01442 -0.01691 3.09820 D34 -0.01974 0.00001 -0.00524 -0.00479 -0.01008 -0.02982 D35 1.50620 -0.00213 -0.04089 -0.07857 -0.12013 1.38606 D36 -0.49526 0.00201 -0.04228 -0.07321 -0.11439 -0.60965 D37 0.65252 -0.00127 0.05855 0.06354 0.12153 0.77405 D38 -1.59323 0.00037 0.05471 0.07293 0.12769 -1.46554 D39 -1.50709 0.00410 0.04247 0.05395 0.09634 -1.41075 D40 2.53034 0.00574 0.03863 0.06335 0.10250 2.63284 D41 0.00239 -0.00039 0.01245 0.03837 0.05038 0.05277 D42 2.09850 0.00000 0.02273 0.03712 0.05948 2.15798 D43 -2.19018 0.00032 0.02774 0.04006 0.06752 -2.12266 Item Value Threshold Converged? Maximum Force 0.005743 0.000450 NO RMS Force 0.001672 0.000300 NO Maximum Displacement 0.274911 0.001800 NO RMS Displacement 0.050200 0.001200 NO Predicted change in Energy=-6.121179D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.897650 1.273492 0.179200 2 6 0 4.116881 2.312185 -0.353067 3 1 0 6.914246 0.641185 0.655849 4 6 0 6.294861 1.453906 0.277381 5 6 0 4.712683 3.548606 -0.662139 6 6 0 6.091471 3.721811 -0.539631 7 6 0 6.888329 2.660438 -0.089371 8 1 0 4.096743 4.375535 -1.014599 9 1 0 6.546119 4.678762 -0.788609 10 1 0 7.967851 2.782466 -0.014191 11 16 0 2.574235 0.283929 1.306084 12 8 0 1.940313 1.170716 0.087301 13 8 0 2.722526 0.877938 2.629986 14 6 0 4.294573 0.024302 0.726563 15 1 0 4.349918 -0.839287 0.034519 16 1 0 4.862454 -0.321417 1.618608 17 6 0 2.660599 2.149532 -0.671297 18 1 0 2.533654 1.789272 -1.718546 19 1 0 2.092859 3.091510 -0.525779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404205 0.000000 3 H 2.166487 3.411071 0.000000 4 C 1.412227 2.424398 1.089675 0.000000 5 C 2.432737 1.406857 3.877766 2.788145 0.000000 6 C 2.817125 2.433281 3.405347 2.419146 1.395013 7 C 2.441015 2.805663 2.152535 1.393711 2.418748 8 H 3.418959 2.166898 4.967302 3.877738 1.089689 9 H 3.905121 3.419296 4.303952 3.405754 2.157483 10 H 3.426446 3.894351 2.478733 2.156149 3.406306 11 S 2.765386 3.040782 4.402969 4.033626 4.370925 12 O 2.960550 2.496863 5.034249 4.367885 3.728547 13 O 3.300603 3.591642 4.639373 4.316024 4.683085 14 C 1.491236 2.536057 2.692254 2.499337 3.811041 15 H 2.187413 3.183756 3.025496 3.016707 4.457638 16 H 2.148689 3.373313 2.462389 2.646215 4.494588 17 C 2.548566 1.499494 4.704247 3.819914 2.483655 18 H 3.075053 2.155128 5.113261 4.271167 2.993229 19 H 3.415997 2.175739 5.535893 4.580789 2.662895 6 7 8 9 10 6 C 0.000000 7 C 1.401510 0.000000 8 H 2.152182 3.404491 0.000000 9 H 1.088325 2.163255 2.478399 0.000000 10 H 2.163160 1.088994 4.303970 2.493388 0.000000 11 S 5.253251 5.119229 4.944173 6.283165 6.089081 12 O 4.912560 5.170431 4.016870 5.855515 6.240132 13 O 5.429905 5.284518 5.234946 6.383801 6.175138 14 C 4.301588 3.787154 4.690844 5.387876 4.652865 15 H 4.915920 4.325154 5.325328 5.995807 5.119463 16 H 4.745121 3.989088 5.438883 5.799242 4.684400 17 C 3.776278 4.298065 2.671227 4.637675 5.385101 18 H 4.216943 4.730363 3.102829 5.031283 5.781155 19 H 4.048008 4.834543 2.429654 4.734974 5.905316 11 12 13 14 15 11 S 0.000000 12 O 1.635139 0.000000 13 O 1.458613 2.676345 0.000000 14 C 1.833798 2.695452 2.612096 0.000000 15 H 2.455920 3.138327 3.511939 1.108050 0.000000 16 H 2.387481 3.620811 2.653419 1.112543 1.743623 17 C 2.719921 1.432608 3.538256 3.023324 3.504998 18 H 3.378771 1.998937 4.447014 3.492065 3.644362 19 H 3.386732 2.022026 3.905795 3.977898 4.567210 16 17 18 19 16 H 0.000000 17 C 4.024602 0.000000 18 H 4.584202 1.114734 0.000000 19 H 4.890513 1.109426 1.820115 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 0.554058 -0.604724 -0.408695 2 6 0 0.678800 0.768344 -0.142391 3 1 0 1.621121 -2.485417 -0.542982 4 6 0 1.698831 -1.425067 -0.304213 5 6 0 1.897570 1.280673 0.338611 6 6 0 3.015740 0.455272 0.458902 7 6 0 2.920332 -0.899575 0.113188 8 1 0 1.976289 2.334017 0.606364 9 1 0 3.957417 0.860832 0.823888 10 1 0 3.795950 -1.543290 0.182711 11 16 0 -2.162953 -0.303089 0.008712 12 8 0 -1.763313 1.237264 -0.367161 13 8 0 -2.200348 -0.718927 1.406293 14 6 0 -0.760534 -1.241161 -0.709658 15 1 0 -0.927708 -1.433309 -1.788040 16 1 0 -0.813407 -2.254902 -0.254371 17 6 0 -0.425427 1.748102 -0.405523 18 1 0 -0.345882 2.147735 -1.443116 19 1 0 -0.423459 2.585874 0.321773 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0376952 0.7447097 0.6201944 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 342.1420845177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.003185 -0.004401 -0.004144 Ang= -0.78 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) = -0.729359517346E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002297793 -0.001958157 0.003246415 2 6 -0.001624064 -0.000764269 0.000406628 3 1 -0.000294595 0.000386410 -0.000038088 4 6 -0.002137589 -0.000687922 0.000946688 5 6 0.002665123 -0.001404060 -0.002062349 6 6 -0.001280487 -0.000465372 0.000679605 7 6 -0.001582971 -0.000569431 -0.000117822 8 1 -0.000105307 -0.000251732 -0.000106293 9 1 0.000018264 -0.000158107 -0.000051523 10 1 -0.000110620 0.000078355 0.000022650 11 16 -0.001487334 -0.014959979 0.007345866 12 8 0.002058035 0.005978339 -0.002617616 13 8 -0.000484591 0.005565462 -0.002495680 14 6 0.004685155 0.001306768 -0.001608635 15 1 -0.002878120 0.005270854 -0.001676986 16 1 0.001861084 0.000469577 -0.000346059 17 6 -0.001621572 0.000336129 -0.001469484 18 1 0.000242498 0.001948959 0.000047532 19 1 -0.000220704 -0.000121825 -0.000104848 ------------------------------------------------------------------- Cartesian Forces: Max 0.014959979 RMS 0.002931508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006636899 RMS 0.001760646 Search for a local minimum. Step number 34 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 33 34 DE= -7.49D-04 DEPred=-6.12D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.48D-01 DXNew= 2.0182D+00 1.0439D+00 Trust test= 1.22D+00 RLast= 3.48D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 -1 1 0 0 -1 ITU= 0 0 0 1 0 0 -1 0 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00372 0.00729 0.00964 0.01185 0.01236 Eigenvalues --- 0.02057 0.02477 0.02521 0.02582 0.02824 Eigenvalues --- 0.03183 0.03929 0.05521 0.06212 0.09676 Eigenvalues --- 0.09774 0.10041 0.11008 0.11245 0.11272 Eigenvalues --- 0.11399 0.12271 0.14478 0.15485 0.15882 Eigenvalues --- 0.16936 0.18370 0.21861 0.23632 0.24422 Eigenvalues --- 0.25471 0.25824 0.26304 0.27182 0.27611 Eigenvalues --- 0.28093 0.30948 0.35505 0.38610 0.41626 Eigenvalues --- 0.47445 0.50341 0.53648 0.56292 0.57320 Eigenvalues --- 0.59759 0.62920 0.67616 0.79416 0.88188 Eigenvalues --- 1.71405 RFO step: Lambda=-1.28317498D-03 EMin= 3.71565255D-03 Quartic linear search produced a step of 0.33908. Iteration 1 RMS(Cart)= 0.03222141 RMS(Int)= 0.00062566 Iteration 2 RMS(Cart)= 0.00069335 RMS(Int)= 0.00028416 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00028416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65356 0.00003 -0.00213 -0.00710 -0.00934 2.64422 R2 2.66872 -0.00347 0.00062 0.00158 0.00218 2.67090 R3 2.81803 -0.00531 0.00028 -0.00221 -0.00217 2.81586 R4 2.65857 -0.00086 0.00018 0.00370 0.00385 2.66242 R5 2.83363 -0.00071 -0.00009 -0.00234 -0.00223 2.83140 R6 2.05919 -0.00047 0.00064 0.00009 0.00073 2.05992 R7 2.63373 -0.00138 0.00003 0.00003 0.00010 2.63383 R8 2.63619 -0.00193 0.00102 -0.00067 0.00038 2.63657 R9 2.05921 -0.00010 -0.00016 0.00087 0.00072 2.05993 R10 2.64847 -0.00093 0.00103 0.00086 0.00195 2.65042 R11 2.05664 -0.00012 0.00027 -0.00001 0.00026 2.05690 R12 2.05790 -0.00010 -0.00034 0.00016 -0.00019 2.05771 R13 3.08996 0.00664 -0.00232 0.01635 0.01407 3.10404 R14 2.75638 -0.00005 0.00375 0.01126 0.01500 2.77138 R15 3.46538 0.00197 -0.00064 -0.00122 -0.00201 3.46337 R16 2.70724 0.00009 0.00112 0.00000 0.00135 2.70858 R17 2.09391 -0.00320 0.00269 0.00873 0.01142 2.10533 R18 2.10240 0.00053 -0.00179 -0.00267 -0.00446 2.09794 R19 2.10654 -0.00070 -0.00029 -0.00066 -0.00095 2.10559 R20 2.09651 0.00000 -0.00009 0.00173 0.00164 2.09815 A1 2.07369 0.00107 0.00071 0.00351 0.00426 2.07795 A2 2.13401 0.00102 -0.00227 0.00093 -0.00268 2.13133 A3 2.07329 -0.00207 0.00174 -0.00171 0.00037 2.07366 A4 2.09196 -0.00097 -0.00004 -0.00242 -0.00247 2.08949 A5 2.14148 0.00100 -0.00406 0.00169 -0.00301 2.13847 A6 2.04879 -0.00003 0.00429 0.00168 0.00627 2.05506 A7 2.08430 0.00021 -0.00218 -0.00014 -0.00228 2.08202 A8 2.11016 -0.00046 0.00063 -0.00136 -0.00083 2.10933 A9 2.08866 0.00025 0.00160 0.00148 0.00313 2.09179 A10 2.10412 0.00010 -0.00147 0.00251 0.00092 2.10504 A11 2.09279 -0.00028 0.00163 -0.00412 -0.00244 2.09035 A12 2.08616 0.00018 -0.00019 0.00172 0.00158 2.08775 A13 2.08995 -0.00006 0.00186 -0.00160 0.00024 2.09019 A14 2.09668 0.00009 -0.00128 0.00135 0.00008 2.09676 A15 2.09655 -0.00004 -0.00058 0.00025 -0.00032 2.09623 A16 2.09212 0.00036 -0.00234 0.00029 -0.00207 2.09006 A17 2.09550 -0.00010 0.00138 0.00004 0.00142 2.09692 A18 2.09549 -0.00025 0.00094 -0.00024 0.00069 2.09618 A19 2.08873 -0.00508 0.01192 -0.02225 -0.01034 2.07839 A20 1.77719 -0.00389 -0.00959 0.00058 -0.01023 1.76696 A21 1.82256 0.00095 -0.00090 -0.00328 -0.00396 1.81861 A22 2.17768 0.00351 -0.00556 0.00405 -0.00225 2.17543 A23 1.95713 0.00265 -0.00849 0.00824 -0.00142 1.95570 A24 1.92643 -0.00160 0.00076 -0.01015 -0.00905 1.91738 A25 1.93326 -0.00315 0.00410 -0.00454 -0.00029 1.93297 A26 1.80605 0.00271 0.00271 0.02773 0.03026 1.83631 A27 2.03759 -0.00250 -0.00159 0.01235 0.01014 2.04773 A28 1.92307 0.00013 0.00184 0.00606 0.00775 1.93082 A29 1.95741 0.00070 -0.00204 -0.01211 -0.01422 1.94320 A30 1.79200 0.00121 0.00231 0.01915 0.02123 1.81323 A31 1.82696 0.00124 -0.00254 -0.02982 -0.03226 1.79470 A32 1.91702 -0.00074 0.00250 0.00586 0.00850 1.92552 A33 3.73249 0.00112 0.00347 0.01758 0.02121 3.75369 A34 3.73931 -0.00043 0.00680 0.02319 0.02997 3.76928 A35 4.15193 0.00074 -0.00316 0.01409 0.01060 4.16253 A36 4.31475 -0.00095 -0.00409 -0.01559 -0.02037 4.29438 D1 -0.10144 0.00039 -0.00799 0.00659 -0.00144 -0.10288 D2 2.99198 0.00004 -0.00362 0.03040 0.02668 3.01866 D3 2.96814 0.00058 -0.00494 0.05140 0.04640 3.01453 D4 -0.22162 0.00023 -0.00057 0.07521 0.07452 -0.14710 D5 -3.10388 -0.00005 0.00091 0.00818 0.00908 -3.09480 D6 0.04977 -0.00004 -0.00204 0.00910 0.00704 0.05681 D7 0.10719 -0.00036 -0.00185 -0.03515 -0.03703 0.07016 D8 -3.02235 -0.00035 -0.00481 -0.03423 -0.03907 -3.06142 D9 -0.44267 -0.00055 -0.02559 -0.05137 -0.07691 -0.51959 D10 -2.49305 -0.00213 -0.02184 -0.05353 -0.07518 -2.56823 D11 2.62692 -0.00023 -0.02258 -0.00636 -0.02903 2.59789 D12 0.57655 -0.00182 -0.01882 -0.00852 -0.02730 0.54925 D13 0.08462 -0.00056 0.01276 -0.01710 -0.00433 0.08029 D14 -3.07293 -0.00033 0.00933 -0.00868 0.00068 -3.07225 D15 -3.01132 -0.00026 0.00889 -0.03968 -0.03089 -3.04221 D16 0.11432 -0.00003 0.00546 -0.03125 -0.02588 0.08844 D17 0.47104 -0.00095 0.00827 -0.02755 -0.01947 0.45157 D18 -1.56317 -0.00097 0.00493 -0.06519 -0.06041 -1.62358 D19 2.57875 -0.00061 0.00181 -0.06862 -0.06691 2.51184 D20 -2.71760 -0.00132 0.01241 -0.00440 0.00791 -2.70969 D21 1.53137 -0.00134 0.00907 -0.04204 -0.03303 1.49834 D22 -0.60989 -0.00098 0.00595 -0.04548 -0.03953 -0.64942 D23 0.02047 -0.00013 0.00745 -0.01407 -0.00660 0.01387 D24 -3.13470 -0.00005 0.00513 -0.00666 -0.00151 -3.13621 D25 -3.10904 -0.00013 0.00453 -0.01314 -0.00862 -3.11766 D26 0.01898 -0.00004 0.00222 -0.00573 -0.00352 0.01546 D27 -0.01361 0.00026 -0.00733 0.01188 0.00454 -0.00907 D28 3.13260 0.00013 -0.00431 0.00957 0.00527 3.13787 D29 -3.13931 0.00003 -0.00392 0.00353 -0.00043 -3.13974 D30 0.00690 -0.00009 -0.00090 0.00123 0.00031 0.00721 D31 -0.03878 0.00002 -0.00272 0.00368 0.00098 -0.03780 D32 3.11639 -0.00006 -0.00040 -0.00374 -0.00412 3.11227 D33 3.09820 0.00015 -0.00573 0.00598 0.00024 3.09845 D34 -0.02982 0.00007 -0.00342 -0.00143 -0.00486 -0.03467 D35 1.38606 -0.00152 -0.04074 0.04539 0.00445 1.39051 D36 -0.60965 0.00257 -0.03879 0.05993 0.02146 -0.58819 D37 0.77405 -0.00262 0.04121 -0.01157 0.02924 0.80330 D38 -1.46554 -0.00046 0.04330 0.01412 0.05722 -1.40832 D39 -1.41075 0.00447 0.03267 0.01455 0.04708 -1.36367 D40 2.63284 0.00662 0.03476 0.04025 0.07505 2.70790 D41 0.05277 -0.00003 0.01708 -0.04395 -0.02700 0.02576 D42 2.15798 -0.00040 0.02017 -0.01568 0.00461 2.16259 D43 -2.12266 -0.00027 0.02289 -0.01273 0.00991 -2.11275 Item Value Threshold Converged? Maximum Force 0.006637 0.000450 NO RMS Force 0.001761 0.000300 NO Maximum Displacement 0.141173 0.001800 NO RMS Displacement 0.032316 0.001200 NO Predicted change in Energy=-7.315573D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.893052 1.284283 0.196501 2 6 0 4.119045 2.304903 -0.366689 3 1 0 6.902203 0.656184 0.708578 4 6 0 6.290026 1.465830 0.311147 5 6 0 4.718887 3.537201 -0.693201 6 6 0 6.094899 3.717698 -0.549558 7 6 0 6.888049 2.667110 -0.065513 8 1 0 4.104857 4.354690 -1.071257 9 1 0 6.550732 4.671891 -0.807402 10 1 0 7.966054 2.792656 0.023003 11 16 0 2.580797 0.276637 1.322644 12 8 0 1.934856 1.176445 0.109715 13 8 0 2.761231 0.886302 2.644208 14 6 0 4.288547 0.022050 0.708071 15 1 0 4.319929 -0.802771 -0.040187 16 1 0 4.871272 -0.350211 1.576611 17 6 0 2.660752 2.137601 -0.667239 18 1 0 2.512957 1.798502 -1.718277 19 1 0 2.099818 3.077879 -0.482897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399262 0.000000 3 H 2.166430 3.408877 0.000000 4 C 1.413379 2.424184 1.090063 0.000000 5 C 2.428486 1.408893 3.877127 2.787073 0.000000 6 C 2.814703 2.435864 3.406980 2.418636 1.395214 7 C 2.441491 2.808787 2.154818 1.393764 2.419982 8 H 3.414068 2.167543 4.967082 3.877051 1.090067 9 H 3.902770 3.421983 4.306696 3.405576 2.157828 10 H 3.427628 3.897338 2.483204 2.156980 3.407549 11 S 2.762258 3.055146 4.381287 4.024387 4.389344 12 O 2.961433 2.504208 5.030292 4.369420 3.737469 13 O 3.270216 3.594661 4.576818 4.269826 4.690201 14 C 1.490088 2.528885 2.689484 2.499594 3.808549 15 H 2.177219 3.131229 3.058976 3.025106 4.406921 16 H 2.139334 3.375188 2.427137 2.629119 4.504137 17 C 2.541134 1.498312 4.698657 3.818396 2.489071 18 H 3.097684 2.159340 5.143928 4.300638 2.989981 19 H 3.388321 2.165242 5.508822 4.559282 2.667345 6 7 8 9 10 6 C 0.000000 7 C 1.402541 0.000000 8 H 2.153647 3.406700 0.000000 9 H 1.088463 2.164100 2.480432 0.000000 10 H 2.164429 1.088895 4.306530 2.494842 0.000000 11 S 5.262600 5.117984 4.968304 6.294104 6.084440 12 O 4.919204 5.175607 4.025524 5.862215 6.244599 13 O 5.415744 5.248284 5.257349 6.372175 6.131483 14 C 4.301436 3.788428 4.687379 5.388429 4.655065 15 H 4.883095 4.316938 5.263911 5.961294 5.121066 16 H 4.750342 3.983490 5.452953 5.807376 4.676429 17 C 3.782053 4.302615 2.676593 4.644806 5.389969 18 H 4.228419 4.756841 3.080078 5.038818 5.810049 19 H 4.046540 4.823909 2.448795 4.738862 5.894914 11 12 13 14 15 11 S 0.000000 12 O 1.642587 0.000000 13 O 1.466553 2.681554 0.000000 14 C 1.832736 2.688962 2.613092 0.000000 15 H 2.459067 3.102957 3.533905 1.114094 0.000000 16 H 2.388245 3.620083 2.668520 1.110184 1.767152 17 C 2.725659 1.433320 3.541402 3.002791 3.433927 18 H 3.401158 2.015617 4.463745 3.492229 3.584376 19 H 3.367236 1.998463 3.875469 3.942972 4.492697 16 17 18 19 16 H 0.000000 17 C 4.013786 0.000000 18 H 4.586382 1.114231 0.000000 19 H 4.865628 1.110293 1.825829 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 0.547769 -0.594464 -0.401398 2 6 0 0.683770 0.775300 -0.150031 3 1 0 1.592401 -2.487802 -0.533427 4 6 0 1.684330 -1.427952 -0.295723 5 6 0 1.911297 1.280211 0.322433 6 6 0 3.020865 0.444253 0.451487 7 6 0 2.911797 -0.913807 0.118474 8 1 0 1.999092 2.335707 0.580245 9 1 0 3.966445 0.843255 0.814016 10 1 0 3.781180 -1.565426 0.190986 11 16 0 -2.168882 -0.307037 0.007584 12 8 0 -1.768437 1.249540 -0.331242 13 8 0 -2.174003 -0.753920 1.404383 14 6 0 -0.764293 -1.209820 -0.748085 15 1 0 -0.910290 -1.318278 -1.847233 16 1 0 -0.814898 -2.242679 -0.344167 17 6 0 -0.427290 1.752114 -0.387352 18 1 0 -0.349872 2.194544 -1.407045 19 1 0 -0.431891 2.553290 0.381313 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0337878 0.7458476 0.6204044 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 342.1699295884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.006589 -0.001128 0.000611 Ang= -0.77 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) = -0.738192679050E-01 A.U. after 16 cycles NFock= 15 Conv=0.71D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005004998 -0.004567071 0.000669501 2 6 -0.001790827 0.001986801 0.000997343 3 1 -0.000214744 0.000800409 -0.000028084 4 6 -0.001790819 0.000111234 0.001145577 5 6 0.002404082 -0.001457043 -0.001520343 6 6 -0.002298129 -0.000778249 0.000445872 7 6 -0.002368848 -0.001339805 0.000009059 8 1 0.000186390 -0.000411767 -0.000120070 9 1 -0.000027011 -0.000299175 -0.000141527 10 1 -0.000203977 0.000116453 0.000139513 11 16 0.000156212 -0.009393761 0.011097222 12 8 0.003792015 0.002535745 -0.002757602 13 8 -0.001855013 0.002365968 -0.008354371 14 6 0.004066867 -0.000041853 -0.003115432 15 1 -0.002503600 0.006105296 0.001927117 16 1 0.001581727 -0.001608208 -0.000196066 17 6 -0.003784534 0.003402568 0.000551912 18 1 -0.000083413 0.000798035 0.001594502 19 1 -0.000271376 0.001674425 -0.002344122 ------------------------------------------------------------------- Cartesian Forces: Max 0.011097222 RMS 0.003017179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006773084 RMS 0.001894744 Search for a local minimum. Step number 35 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 33 34 35 DE= -8.83D-04 DEPred=-7.32D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-01 DXNew= 2.0182D+00 7.1532D-01 Trust test= 1.21D+00 RLast= 2.38D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 -1 1 0 0 ITU= -1 0 0 0 1 0 0 -1 0 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00276 0.00730 0.00955 0.01189 0.01410 Eigenvalues --- 0.02185 0.02474 0.02515 0.02586 0.02826 Eigenvalues --- 0.03151 0.04005 0.05440 0.06262 0.09632 Eigenvalues --- 0.09711 0.10105 0.11008 0.11202 0.11278 Eigenvalues --- 0.11366 0.11893 0.13810 0.15504 0.15800 Eigenvalues --- 0.16997 0.18390 0.21615 0.22670 0.24320 Eigenvalues --- 0.25413 0.25880 0.26298 0.27212 0.27610 Eigenvalues --- 0.28049 0.31714 0.35554 0.37715 0.41142 Eigenvalues --- 0.46269 0.50071 0.52941 0.56390 0.58069 Eigenvalues --- 0.59658 0.62711 0.69778 0.84534 0.90051 Eigenvalues --- 1.74391 RFO step: Lambda=-1.19548905D-03 EMin= 2.76359646D-03 Quartic linear search produced a step of 0.36423. Iteration 1 RMS(Cart)= 0.05192705 RMS(Int)= 0.00198488 Iteration 2 RMS(Cart)= 0.00216137 RMS(Int)= 0.00050973 Iteration 3 RMS(Cart)= 0.00000230 RMS(Int)= 0.00050973 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64422 0.00373 -0.00340 0.00163 -0.00180 2.64242 R2 2.67090 -0.00371 0.00079 -0.00247 -0.00177 2.66913 R3 2.81586 -0.00348 -0.00079 -0.00424 -0.00533 2.81053 R4 2.66242 -0.00205 0.00140 -0.00010 0.00124 2.66367 R5 2.83140 0.00021 -0.00081 0.00364 0.00326 2.83466 R6 2.05992 -0.00073 0.00027 -0.00007 0.00020 2.06012 R7 2.63383 -0.00230 0.00004 -0.00047 -0.00038 2.63345 R8 2.63657 -0.00316 0.00014 -0.00043 -0.00019 2.63638 R9 2.05993 -0.00037 0.00026 0.00038 0.00064 2.06057 R10 2.65042 -0.00087 0.00071 0.00152 0.00239 2.65281 R11 2.05690 -0.00024 0.00010 0.00023 0.00033 2.05722 R12 2.05771 -0.00018 -0.00007 -0.00013 -0.00020 2.05752 R13 3.10404 0.00481 0.00513 0.00315 0.00814 3.11217 R14 2.77138 -0.00677 0.00546 0.00406 0.00952 2.78091 R15 3.46337 0.00132 -0.00073 -0.00345 -0.00449 3.45888 R16 2.70858 -0.00002 0.00049 -0.00287 -0.00211 2.70648 R17 2.10533 -0.00588 0.00416 -0.00552 -0.00136 2.10397 R18 2.09794 0.00122 -0.00162 -0.00041 -0.00204 2.09591 R19 2.10559 -0.00174 -0.00035 -0.00266 -0.00301 2.10259 R20 2.09815 0.00117 0.00060 -0.00205 -0.00145 2.09670 A1 2.07795 0.00028 0.00155 0.00373 0.00556 2.08351 A2 2.13133 0.00074 -0.00098 -0.01130 -0.01389 2.11744 A3 2.07366 -0.00102 0.00013 0.00731 0.00841 2.08207 A4 2.08949 -0.00075 -0.00090 -0.00244 -0.00335 2.08614 A5 2.13847 0.00168 -0.00110 -0.00519 -0.00701 2.13146 A6 2.05506 -0.00095 0.00228 0.00743 0.01033 2.06539 A7 2.08202 0.00065 -0.00083 -0.00023 -0.00094 2.08108 A8 2.10933 -0.00073 -0.00030 -0.00146 -0.00201 2.10732 A9 2.09179 0.00008 0.00114 0.00172 0.00298 2.09477 A10 2.10504 -0.00016 0.00033 -0.00044 -0.00026 2.10478 A11 2.09035 0.00000 -0.00089 -0.00049 -0.00131 2.08904 A12 2.08775 0.00016 0.00058 0.00095 0.00160 2.08935 A13 2.09019 0.00040 0.00009 0.00159 0.00175 2.09194 A14 2.09676 -0.00015 0.00003 -0.00044 -0.00045 2.09630 A15 2.09623 -0.00025 -0.00012 -0.00114 -0.00130 2.09493 A16 2.09006 0.00105 -0.00075 -0.00082 -0.00154 2.08851 A17 2.09692 -0.00045 0.00052 0.00123 0.00173 2.09865 A18 2.09618 -0.00060 0.00025 -0.00044 -0.00020 2.09598 A19 2.07839 -0.00560 -0.00377 0.01549 0.01163 2.09002 A20 1.76696 -0.00189 -0.00373 -0.03989 -0.04628 1.72068 A21 1.81861 0.00161 -0.00144 0.00529 0.00427 1.82288 A22 2.17543 0.00398 -0.00082 -0.00247 -0.00524 2.17019 A23 1.95570 0.00103 -0.00052 -0.01635 -0.01887 1.93683 A24 1.91738 0.00020 -0.00330 0.00467 0.00197 1.91935 A25 1.93297 -0.00244 -0.00010 -0.00180 -0.00167 1.93130 A26 1.83631 0.00088 0.01102 0.00690 0.01771 1.85402 A27 2.04773 -0.00383 0.00369 -0.01685 -0.01402 2.03371 A28 1.93082 0.00044 0.00282 -0.00328 -0.00031 1.93051 A29 1.94320 0.00114 -0.00518 0.00564 0.00057 1.94377 A30 1.81323 0.00016 0.00773 0.00707 0.01482 1.82805 A31 1.79470 0.00340 -0.01175 0.01548 0.00407 1.79877 A32 1.92552 -0.00128 0.00310 -0.00737 -0.00429 1.92124 A33 3.75369 0.00108 0.00772 0.01157 0.01968 3.77337 A34 3.76928 -0.00157 0.01092 0.00510 0.01603 3.78531 A35 4.16253 0.00010 0.00386 -0.00326 0.00010 4.16263 A36 4.29438 -0.00059 -0.00742 -0.01691 -0.02547 4.26892 D1 -0.10288 0.00095 -0.00053 0.00401 0.00345 -0.09943 D2 3.01866 0.00033 0.00972 -0.00819 0.00156 3.02022 D3 3.01453 0.00069 0.01690 -0.00875 0.00802 3.02255 D4 -0.14710 0.00007 0.02714 -0.02095 0.00613 -0.14098 D5 -3.09480 -0.00049 0.00331 -0.00395 -0.00065 -3.09545 D6 0.05681 -0.00054 0.00256 -0.00797 -0.00541 0.05140 D7 0.07016 -0.00025 -0.01349 0.00865 -0.00482 0.06535 D8 -3.06142 -0.00030 -0.01423 0.00463 -0.00957 -3.07098 D9 -0.51959 0.00038 -0.02801 -0.04934 -0.07726 -0.59684 D10 -2.56823 -0.00172 -0.02738 -0.05723 -0.08444 -2.65267 D11 2.59789 0.00013 -0.01057 -0.06211 -0.07273 2.52516 D12 0.54925 -0.00197 -0.00994 -0.07001 -0.07992 0.46933 D13 0.08029 -0.00083 -0.00158 -0.00030 -0.00184 0.07845 D14 -3.07225 -0.00062 0.00025 0.00212 0.00239 -3.06985 D15 -3.04221 -0.00027 -0.01125 0.01147 0.00017 -3.04204 D16 0.08844 -0.00006 -0.00943 0.01389 0.00441 0.09285 D17 0.45157 -0.00173 -0.00709 0.01324 0.00585 0.45742 D18 -1.62358 0.00044 -0.02200 0.01848 -0.00360 -1.62718 D19 2.51184 0.00096 -0.02437 0.02630 0.00172 2.51356 D20 -2.70969 -0.00234 0.00288 0.00117 0.00383 -2.70586 D21 1.49834 -0.00017 -0.01203 0.00641 -0.00562 1.49273 D22 -0.64942 0.00035 -0.01440 0.01422 -0.00030 -0.64972 D23 0.01387 -0.00010 -0.00241 0.00802 0.00563 0.01950 D24 -3.13621 0.00000 -0.00055 0.00476 0.00421 -3.13199 D25 -3.11766 -0.00016 -0.00314 0.00399 0.00086 -3.11679 D26 0.01546 -0.00006 -0.00128 0.00073 -0.00055 0.01491 D27 -0.00907 0.00011 0.00165 0.00002 0.00165 -0.00742 D28 3.13787 0.00010 0.00192 -0.00015 0.00176 3.13963 D29 -3.13974 -0.00009 -0.00016 -0.00239 -0.00257 3.14088 D30 0.00721 -0.00011 0.00011 -0.00256 -0.00246 0.00475 D31 -0.03780 0.00023 0.00036 -0.00398 -0.00363 -0.04142 D32 3.11227 0.00013 -0.00150 -0.00073 -0.00222 3.11005 D33 3.09845 0.00025 0.00009 -0.00381 -0.00373 3.09471 D34 -0.03467 0.00015 -0.00177 -0.00056 -0.00233 -0.03700 D35 1.39051 -0.00100 0.00162 -0.13611 -0.13491 1.25560 D36 -0.58819 0.00089 0.00782 -0.12210 -0.11340 -0.70159 D37 0.80330 -0.00248 0.01065 0.10385 0.11363 0.91693 D38 -1.40832 -0.00054 0.02084 0.12165 0.14197 -1.26635 D39 -1.36367 0.00391 0.01715 0.10204 0.11890 -1.24477 D40 2.70790 0.00585 0.02734 0.11985 0.14724 2.85514 D41 0.02576 0.00119 -0.00984 0.07551 0.06562 0.09138 D42 2.16259 -0.00050 0.00168 0.06627 0.06778 2.23036 D43 -2.11275 -0.00055 0.00361 0.06668 0.07019 -2.04256 Item Value Threshold Converged? Maximum Force 0.006773 0.000450 NO RMS Force 0.001895 0.000300 NO Maximum Displacement 0.280459 0.001800 NO RMS Displacement 0.052323 0.001200 NO Predicted change in Energy=-7.352920D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.891193 1.278318 0.196596 2 6 0 4.114739 2.294125 -0.369551 3 1 0 6.894269 0.654050 0.731001 4 6 0 6.285048 1.464052 0.329489 5 6 0 4.712611 3.530537 -0.686835 6 6 0 6.086141 3.716557 -0.528233 7 6 0 6.881688 2.667976 -0.040119 8 1 0 4.096859 4.346880 -1.065538 9 1 0 6.539920 4.674212 -0.777448 10 1 0 7.958132 2.799233 0.057382 11 16 0 2.610853 0.324215 1.380057 12 8 0 1.957772 1.135142 0.104073 13 8 0 2.866746 1.034715 2.643105 14 6 0 4.275542 0.015455 0.684566 15 1 0 4.230939 -0.762986 -0.110191 16 1 0 4.888302 -0.412817 1.503848 17 6 0 2.659390 2.106292 -0.680665 18 1 0 2.523896 1.771321 -1.732998 19 1 0 2.083924 3.037606 -0.500279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398308 0.000000 3 H 2.165089 3.409816 0.000000 4 C 1.412441 2.426503 1.090168 0.000000 5 C 2.425867 1.409552 3.878669 2.788518 0.000000 6 C 2.810389 2.436169 3.408474 2.418476 1.395114 7 C 2.439108 2.811458 2.156544 1.393564 2.422220 8 H 3.411748 2.167607 4.968909 3.878784 1.090404 9 H 3.898609 3.422382 4.308443 3.405201 2.157606 10 H 3.426175 3.899881 2.487445 2.157767 3.409116 11 S 2.740592 3.033702 4.344849 3.987810 4.355448 12 O 2.938371 2.494007 4.999349 4.345609 3.735317 13 O 3.184829 3.495668 4.474593 4.149932 4.552455 14 C 1.487268 2.515821 2.695865 2.502525 3.798364 15 H 2.167252 3.070293 3.131920 3.061435 4.358769 16 H 2.137488 3.381650 2.399874 2.617758 4.514421 17 C 2.536941 1.500038 4.694252 3.818151 2.498845 18 H 3.093619 2.159419 5.140013 4.300526 2.996626 19 H 3.385482 2.166579 5.507886 4.562240 2.681003 6 7 8 9 10 6 C 0.000000 7 C 1.403806 0.000000 8 H 2.154820 3.409615 0.000000 9 H 1.088635 2.164588 2.481671 0.000000 10 H 2.165359 1.088792 4.308781 2.494757 0.000000 11 S 5.217967 5.074460 4.936698 6.246188 6.038922 12 O 4.909882 5.159003 4.032238 5.856464 6.227014 13 O 5.254918 5.097743 5.122270 6.199865 5.976763 14 C 4.295033 3.788539 4.675044 5.382277 4.658782 15 H 4.866502 4.336229 5.200134 5.944724 5.158435 16 H 4.755617 3.981042 5.466520 5.814637 4.672620 17 C 3.789302 4.307387 2.689736 4.654255 5.394585 18 H 4.233791 4.760270 3.090828 5.046612 5.813173 19 H 4.059495 4.833933 2.466906 4.755124 5.905432 11 12 13 14 15 11 S 0.000000 12 O 1.646892 0.000000 13 O 1.471592 2.698704 0.000000 14 C 1.830363 2.638698 2.619059 0.000000 15 H 2.455101 2.969190 3.559971 1.113373 0.000000 16 H 2.396939 3.597715 2.734949 1.109106 1.777602 17 C 2.724835 1.432206 3.498388 2.974457 3.320837 18 H 3.434062 2.024858 4.450888 3.463515 3.459799 19 H 3.343024 2.000131 3.808575 3.916687 4.382504 16 17 18 19 16 H 0.000000 17 C 4.010742 0.000000 18 H 4.564870 1.112640 0.000000 19 H 4.877138 1.109526 1.821167 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 0.533347 -0.580186 -0.431406 2 6 0 0.659692 0.785522 -0.159111 3 1 0 1.575915 -2.472034 -0.578285 4 6 0 1.666868 -1.415946 -0.323585 5 6 0 1.881962 1.285418 0.333834 6 6 0 2.990828 0.448747 0.463229 7 6 0 2.889535 -0.905752 0.108626 8 1 0 1.963159 2.336980 0.610613 9 1 0 3.931519 0.843599 0.843122 10 1 0 3.760358 -1.555375 0.180219 11 16 0 -2.152189 -0.332705 0.055926 12 8 0 -1.788274 1.219424 -0.357250 13 8 0 -2.024629 -0.764453 1.456963 14 6 0 -0.776405 -1.175400 -0.808546 15 1 0 -0.939489 -1.164912 -1.909860 16 1 0 -0.811456 -2.240194 -0.500164 17 6 0 -0.460228 1.753890 -0.400270 18 1 0 -0.371748 2.211284 -1.410681 19 1 0 -0.483609 2.546404 0.375889 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0087343 0.7595366 0.6356951 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 343.0278756892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.003978 -0.005195 -0.003970 Ang= -0.88 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) = -0.747085247058E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005455925 -0.003445515 0.000186845 2 6 -0.001276246 0.004002049 -0.000758114 3 1 -0.000103458 0.001028831 0.000001627 4 6 -0.001211802 0.000018373 0.000746942 5 6 0.001328121 -0.001713844 -0.001127411 6 6 -0.001813993 -0.001214802 0.000499468 7 6 -0.003092603 -0.000581894 -0.000069375 8 1 0.000423275 -0.000582124 -0.000154859 9 1 -0.000060936 -0.000412171 -0.000173520 10 1 -0.000282101 0.000096633 0.000187845 11 16 0.002497043 -0.005285568 0.012885132 12 8 0.000182471 0.002515394 -0.002054076 13 8 -0.003883084 -0.000555767 -0.012015762 14 6 0.004953058 -0.002432877 -0.001466652 15 1 -0.001777314 0.004631936 0.002775750 16 1 0.000962608 -0.002422511 -0.000617423 17 6 -0.001299271 0.004784183 0.001577736 18 1 -0.000625506 -0.000462179 0.001809267 19 1 -0.000376188 0.002031851 -0.002233421 ------------------------------------------------------------------- Cartesian Forces: Max 0.012885132 RMS 0.003155611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011256527 RMS 0.002091130 Search for a local minimum. Step number 36 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 34 35 36 DE= -8.89D-04 DEPred=-7.35D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.80D-01 DXNew= 2.0182D+00 1.1405D+00 Trust test= 1.21D+00 RLast= 3.80D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 -1 1 0 ITU= 0 -1 0 0 0 1 0 0 -1 0 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00473 0.00592 0.00955 0.01189 0.01289 Eigenvalues --- 0.02194 0.02470 0.02506 0.02593 0.02795 Eigenvalues --- 0.03104 0.03876 0.04989 0.05803 0.09457 Eigenvalues --- 0.09703 0.10328 0.10832 0.11009 0.11279 Eigenvalues --- 0.11328 0.11643 0.13153 0.15479 0.15689 Eigenvalues --- 0.17062 0.18370 0.20591 0.22222 0.24246 Eigenvalues --- 0.25406 0.25862 0.26260 0.27202 0.27609 Eigenvalues --- 0.28036 0.32435 0.34158 0.37254 0.40683 Eigenvalues --- 0.45506 0.50211 0.52468 0.56280 0.58192 Eigenvalues --- 0.59675 0.62548 0.70589 0.84336 0.90945 Eigenvalues --- 1.77210 RFO step: Lambda=-1.31101262D-03 EMin= 4.72590801D-03 Quartic linear search produced a step of 0.37434. Iteration 1 RMS(Cart)= 0.04289301 RMS(Int)= 0.00088025 Iteration 2 RMS(Cart)= 0.00104447 RMS(Int)= 0.00028619 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00028619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64242 0.00552 -0.00067 0.00194 0.00101 2.64343 R2 2.66913 -0.00318 -0.00066 -0.00193 -0.00267 2.66645 R3 2.81053 -0.00015 -0.00199 -0.00168 -0.00377 2.80676 R4 2.66367 -0.00301 0.00047 0.00010 0.00050 2.66417 R5 2.83466 0.00008 0.00122 -0.00180 -0.00060 2.83406 R6 2.06012 -0.00082 0.00007 -0.00014 -0.00007 2.06005 R7 2.63345 -0.00215 -0.00014 -0.00120 -0.00128 2.63218 R8 2.63638 -0.00331 -0.00007 -0.00069 -0.00068 2.63570 R9 2.06057 -0.00062 0.00024 -0.00050 -0.00026 2.06030 R10 2.65281 -0.00157 0.00090 -0.00234 -0.00130 2.65151 R11 2.05722 -0.00035 0.00012 0.00073 0.00085 2.05807 R12 2.05752 -0.00025 -0.00007 -0.00018 -0.00025 2.05727 R13 3.11217 0.00455 0.00305 0.02422 0.02733 3.13951 R14 2.78091 -0.01126 0.00356 0.00106 0.00463 2.78553 R15 3.45888 0.00233 -0.00168 -0.00202 -0.00364 3.45524 R16 2.70648 0.00101 -0.00079 -0.00277 -0.00349 2.70298 R17 2.10397 -0.00515 -0.00051 -0.00093 -0.00144 2.10253 R18 2.09591 0.00101 -0.00076 0.00018 -0.00059 2.09532 R19 2.10259 -0.00150 -0.00113 -0.00246 -0.00359 2.09899 R20 2.09670 0.00154 -0.00054 0.00217 0.00162 2.09832 A1 2.08351 -0.00064 0.00208 0.00563 0.00767 2.09118 A2 2.11744 0.00083 -0.00520 -0.00087 -0.00699 2.11046 A3 2.08207 -0.00019 0.00315 -0.00437 -0.00053 2.08154 A4 2.08614 -0.00021 -0.00125 -0.00427 -0.00554 2.08060 A5 2.13146 0.00196 -0.00262 0.00693 0.00356 2.13502 A6 2.06539 -0.00175 0.00387 -0.00241 0.00214 2.06753 A7 2.08108 0.00095 -0.00035 -0.00016 -0.00039 2.08069 A8 2.10732 -0.00087 -0.00075 -0.00078 -0.00181 2.10552 A9 2.09477 -0.00008 0.00111 0.00097 0.00221 2.09697 A10 2.10478 -0.00023 -0.00010 0.00008 -0.00026 2.10452 A11 2.08904 0.00013 -0.00049 0.00240 0.00203 2.09107 A12 2.08935 0.00010 0.00060 -0.00249 -0.00177 2.08758 A13 2.09194 0.00050 0.00066 0.00418 0.00482 2.09675 A14 2.09630 -0.00020 -0.00017 -0.00252 -0.00269 2.09362 A15 2.09493 -0.00029 -0.00049 -0.00169 -0.00217 2.09275 A16 2.08851 0.00155 -0.00058 -0.00214 -0.00275 2.08576 A17 2.09865 -0.00072 0.00065 0.00168 0.00235 2.10100 A18 2.09598 -0.00082 -0.00008 0.00047 0.00041 2.09639 A19 2.09002 -0.00675 0.00435 -0.05097 -0.04670 2.04332 A20 1.72068 0.00103 -0.01732 0.00434 -0.01405 1.70663 A21 1.82288 0.00183 0.00160 0.00369 0.00475 1.82762 A22 2.17019 0.00174 -0.00196 0.01185 0.00912 2.17931 A23 1.93683 -0.00076 -0.00707 0.01926 0.01094 1.94777 A24 1.91935 0.00135 0.00074 -0.00940 -0.00848 1.91087 A25 1.93130 -0.00187 -0.00063 -0.01635 -0.01697 1.91433 A26 1.85402 -0.00038 0.00663 0.02368 0.03022 1.88423 A27 2.03371 -0.00231 -0.00525 0.01218 0.00617 2.03988 A28 1.93051 0.00082 -0.00012 0.00279 0.00273 1.93325 A29 1.94377 0.00070 0.00021 -0.00248 -0.00207 1.94170 A30 1.82805 -0.00144 0.00555 0.00578 0.01132 1.83937 A31 1.79877 0.00315 0.00152 -0.01466 -0.01274 1.78603 A32 1.92124 -0.00095 -0.00160 -0.00476 -0.00639 1.91485 A33 3.77337 0.00097 0.00737 0.01428 0.02173 3.79510 A34 3.78531 -0.00224 0.00600 0.00733 0.01325 3.79856 A35 4.16263 -0.00056 0.00004 0.02177 0.02174 4.18437 A36 4.26892 -0.00095 -0.00953 -0.01692 -0.02681 4.24210 D1 -0.09943 0.00116 0.00129 0.03473 0.03596 -0.06347 D2 3.02022 0.00093 0.00058 0.04813 0.04869 3.06892 D3 3.02255 0.00082 0.00300 0.05795 0.06073 3.08329 D4 -0.14098 0.00060 0.00229 0.07135 0.07346 -0.06752 D5 -3.09545 -0.00065 -0.00024 -0.02258 -0.02287 -3.11833 D6 0.05140 -0.00067 -0.00202 -0.02952 -0.03155 0.01985 D7 0.06535 -0.00033 -0.00180 -0.04536 -0.04716 0.01819 D8 -3.07098 -0.00036 -0.00358 -0.05230 -0.05583 -3.12681 D9 -0.59684 0.00136 -0.02892 -0.02767 -0.05654 -0.65338 D10 -2.65267 -0.00121 -0.03161 -0.04611 -0.07747 -2.73014 D11 2.52516 0.00102 -0.02723 -0.00436 -0.03181 2.49334 D12 0.46933 -0.00155 -0.02992 -0.02280 -0.05275 0.41658 D13 0.07845 -0.00090 -0.00069 -0.01431 -0.01491 0.06353 D14 -3.06985 -0.00064 0.00090 -0.01529 -0.01434 -3.08420 D15 -3.04204 -0.00073 0.00006 -0.02732 -0.02717 -3.06921 D16 0.09285 -0.00047 0.00165 -0.02831 -0.02660 0.06625 D17 0.45742 -0.00219 0.00219 -0.05114 -0.04931 0.40811 D18 -1.62718 0.00073 -0.00135 -0.06969 -0.07110 -1.69828 D19 2.51356 0.00088 0.00064 -0.06384 -0.06340 2.45016 D20 -2.70586 -0.00239 0.00143 -0.03792 -0.03677 -2.74263 D21 1.49273 0.00052 -0.00210 -0.05647 -0.05855 1.43417 D22 -0.64972 0.00068 -0.00011 -0.05061 -0.05086 -0.70057 D23 0.01950 -0.00020 0.00211 0.00334 0.00539 0.02489 D24 -3.13199 -0.00002 0.00158 0.00446 0.00600 -3.12599 D25 -3.11679 -0.00023 0.00032 -0.00365 -0.00335 -3.12015 D26 0.01491 -0.00005 -0.00021 -0.00253 -0.00275 0.01215 D27 -0.00742 0.00001 0.00062 -0.01239 -0.01172 -0.01914 D28 3.13963 0.00010 0.00066 -0.00625 -0.00560 3.13403 D29 3.14088 -0.00025 -0.00096 -0.01142 -0.01230 3.12858 D30 0.00475 -0.00016 -0.00092 -0.00529 -0.00618 -0.00143 D31 -0.04142 0.00041 -0.00136 0.01762 0.01623 -0.02519 D32 3.11005 0.00022 -0.00083 0.01650 0.01562 3.12566 D33 3.09471 0.00032 -0.00140 0.01149 0.01011 3.10482 D34 -0.03700 0.00013 -0.00087 0.01037 0.00950 -0.02750 D35 1.25560 0.00073 -0.05050 0.04902 -0.00100 1.25460 D36 -0.70159 0.00047 -0.04245 0.06174 0.01950 -0.68209 D37 0.91693 -0.00282 0.04254 -0.03624 0.00608 0.92300 D38 -1.26635 -0.00093 0.05314 -0.00518 0.04783 -1.21853 D39 -1.24477 0.00348 0.04451 0.01631 0.06082 -1.18395 D40 2.85514 0.00537 0.05512 0.04738 0.10257 2.95770 D41 0.09138 0.00107 0.02456 -0.02258 0.00204 0.09343 D42 2.23036 -0.00044 0.02537 -0.00693 0.01834 2.24871 D43 -2.04256 -0.00078 0.02628 -0.01583 0.01042 -2.03214 Item Value Threshold Converged? Maximum Force 0.011257 0.000450 NO RMS Force 0.002091 0.000300 NO Maximum Displacement 0.164936 0.001800 NO RMS Displacement 0.042897 0.001200 NO Predicted change in Energy=-7.812841D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.892016 1.287953 0.215168 2 6 0 4.114321 2.291175 -0.372619 3 1 0 6.880318 0.684765 0.818281 4 6 0 6.280031 1.481720 0.379069 5 6 0 4.720221 3.515070 -0.722695 6 6 0 6.092714 3.700239 -0.557438 7 6 0 6.882082 2.673500 -0.017581 8 1 0 4.113042 4.323006 -1.131657 9 1 0 6.551315 4.647430 -0.837828 10 1 0 7.955628 2.812917 0.097486 11 16 0 2.619845 0.281281 1.386666 12 8 0 1.959420 1.130193 0.120455 13 8 0 2.869646 1.024476 2.634887 14 6 0 4.278727 0.012610 0.666175 15 1 0 4.207556 -0.704989 -0.181108 16 1 0 4.914137 -0.446331 1.450430 17 6 0 2.653092 2.109837 -0.657387 18 1 0 2.491868 1.813967 -1.715787 19 1 0 2.081985 3.036063 -0.436257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398841 0.000000 3 H 2.163545 3.413141 0.000000 4 C 1.411026 2.431162 1.090133 0.000000 5 C 2.422633 1.409818 3.879595 2.789517 0.000000 6 C 2.803162 2.435910 3.406758 2.415358 1.394753 7 C 2.436036 2.816509 2.157252 1.392887 2.424679 8 H 3.410613 2.168981 4.969595 3.879567 1.090264 9 H 3.892063 3.421592 4.307395 3.402374 2.156015 10 H 3.424190 3.904977 2.490957 2.158471 3.410803 11 S 2.747464 3.060755 4.317116 3.981616 4.395267 12 O 2.938363 2.496918 4.990050 4.342595 3.744403 13 O 3.164560 3.492683 4.415988 4.114428 4.571765 14 C 1.485271 2.509577 2.691320 2.499186 3.793560 15 H 2.144141 3.003726 3.173934 3.064417 4.285446 16 H 2.129343 3.384841 2.354753 2.594391 4.522474 17 C 2.539611 1.499722 4.698709 3.824063 2.500392 18 H 3.125059 2.159672 5.191830 4.341543 2.974145 19 H 3.372909 2.165479 5.488758 4.550200 2.696624 6 7 8 9 10 6 C 0.000000 7 C 1.403117 0.000000 8 H 2.153293 3.410223 0.000000 9 H 1.089084 2.163009 2.477249 0.000000 10 H 2.164881 1.088659 4.307741 2.492458 0.000000 11 S 5.246869 5.085399 4.990705 6.282363 6.044977 12 O 4.914142 5.160760 4.049682 5.862999 6.227888 13 O 5.266765 5.084733 5.158797 6.224165 5.958534 14 C 4.287934 3.784879 4.673239 5.376637 4.656686 15 H 4.806400 4.312078 5.117931 5.879870 5.147943 16 H 4.755482 3.970039 5.482289 5.819181 4.658736 17 C 3.790826 4.314095 2.693417 4.654897 5.401947 18 H 4.226806 4.785048 3.043795 5.027766 5.842819 19 H 4.067156 4.831942 2.502997 4.767879 5.902063 11 12 13 14 15 11 S 0.000000 12 O 1.661356 0.000000 13 O 1.474040 2.676202 0.000000 14 C 1.828437 2.631727 2.623968 0.000000 15 H 2.439564 2.917696 3.565232 1.112611 0.000000 16 H 2.407749 3.603416 2.783191 1.108796 1.796684 17 C 2.742787 1.430357 3.473323 2.965277 3.250608 18 H 3.462763 2.030476 4.437835 3.480158 3.412327 19 H 3.346814 1.989294 3.754839 3.896447 4.310293 16 17 18 19 16 H 0.000000 17 C 4.011136 0.000000 18 H 4.582714 1.110740 0.000000 19 H 4.869059 1.110385 1.816238 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 0.532258 -0.576340 -0.414403 2 6 0 0.666735 0.791612 -0.154831 3 1 0 1.539642 -2.488494 -0.513255 4 6 0 1.650263 -1.427768 -0.287396 5 6 0 1.904037 1.286119 0.305749 6 6 0 3.005026 0.438885 0.429667 7 6 0 2.884025 -0.923683 0.117407 8 1 0 2.004484 2.340984 0.562353 9 1 0 3.957943 0.833178 0.779789 10 1 0 3.747335 -1.581746 0.200021 11 16 0 -2.167914 -0.346679 0.038239 12 8 0 -1.785585 1.227657 -0.329723 13 8 0 -2.021606 -0.761342 1.445166 14 6 0 -0.773390 -1.149558 -0.830017 15 1 0 -0.909039 -1.049288 -1.929766 16 1 0 -0.799871 -2.229318 -0.579326 17 6 0 -0.458831 1.761264 -0.359873 18 1 0 -0.367415 2.268436 -1.343826 19 1 0 -0.489654 2.519395 0.450832 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0178809 0.7585229 0.6326764 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 343.0628424389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003385 -0.000255 0.001541 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) = -0.755779564385E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003488416 -0.001525036 -0.000500074 2 6 0.000445430 0.004512326 -0.000231676 3 1 0.000111812 0.001083215 -0.000047900 4 6 -0.000571301 -0.000466025 -0.000044997 5 6 0.000499401 -0.001985465 -0.000821760 6 6 -0.001314516 0.000206508 0.000521648 7 6 -0.002924760 -0.000241371 0.000072634 8 1 0.000218174 -0.000661705 -0.000112451 9 1 -0.000057202 -0.000432176 -0.000190476 10 1 -0.000259159 0.000018846 0.000183145 11 16 0.004396608 0.003724234 0.010026192 12 8 -0.000325207 -0.002291136 -0.000845062 13 8 -0.004513014 -0.003432153 -0.012201650 14 6 0.003883095 -0.003235883 -0.001039752 15 1 -0.000693914 0.001548247 0.003581243 16 1 -0.000488618 -0.003729619 -0.001001594 17 6 -0.001168874 0.005781953 0.003468928 18 1 -0.000840656 -0.001887609 0.001603685 19 1 0.000114285 0.003012849 -0.002420082 ------------------------------------------------------------------- Cartesian Forces: Max 0.012201650 RMS 0.002962844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012827646 RMS 0.002075339 Search for a local minimum. Step number 37 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 35 36 37 DE= -8.69D-04 DEPred=-7.81D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.81D-01 DXNew= 2.0182D+00 8.4332D-01 Trust test= 1.11D+00 RLast= 2.81D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 -1 1 ITU= 0 0 -1 0 0 0 1 0 0 -1 0 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00342 0.00717 0.00972 0.01189 0.01364 Eigenvalues --- 0.02227 0.02474 0.02532 0.02565 0.02743 Eigenvalues --- 0.03167 0.04070 0.05156 0.05952 0.09133 Eigenvalues --- 0.09701 0.10306 0.10529 0.11008 0.11262 Eigenvalues --- 0.11314 0.11636 0.12778 0.15511 0.15653 Eigenvalues --- 0.17112 0.18330 0.19893 0.22214 0.24297 Eigenvalues --- 0.25447 0.25845 0.26254 0.27198 0.27610 Eigenvalues --- 0.28041 0.32330 0.33733 0.37676 0.40525 Eigenvalues --- 0.45796 0.50580 0.52558 0.56480 0.58563 Eigenvalues --- 0.59836 0.62549 0.70831 0.83824 0.88415 Eigenvalues --- 1.75022 RFO step: Lambda=-1.02751969D-03 EMin= 3.42108049D-03 Quartic linear search produced a step of 0.23044. Iteration 1 RMS(Cart)= 0.03996584 RMS(Int)= 0.00124139 Iteration 2 RMS(Cart)= 0.00127155 RMS(Int)= 0.00029916 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00029915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64343 0.00510 0.00023 0.00730 0.00750 2.65092 R2 2.66645 -0.00198 -0.00062 -0.00536 -0.00603 2.66042 R3 2.80676 0.00272 -0.00087 -0.00267 -0.00359 2.80317 R4 2.66417 -0.00314 0.00012 -0.00332 -0.00327 2.66090 R5 2.83406 0.00038 -0.00014 0.00345 0.00345 2.83751 R6 2.06005 -0.00075 -0.00002 -0.00166 -0.00168 2.05838 R7 2.63218 -0.00112 -0.00029 0.00168 0.00145 2.63362 R8 2.63570 -0.00287 -0.00016 -0.00073 -0.00083 2.63487 R9 2.06030 -0.00057 -0.00006 0.00040 0.00034 2.06064 R10 2.65151 -0.00103 -0.00030 -0.00144 -0.00161 2.64989 R11 2.05807 -0.00035 0.00020 -0.00075 -0.00055 2.05752 R12 2.05727 -0.00023 -0.00006 0.00076 0.00070 2.05797 R13 3.13951 0.00051 0.00630 0.00238 0.00858 3.14809 R14 2.78553 -0.01283 0.00107 -0.00629 -0.00523 2.78030 R15 3.45524 0.00104 -0.00084 -0.00248 -0.00339 3.45185 R16 2.70298 0.00112 -0.00080 0.00082 0.00005 2.70303 R17 2.10253 -0.00368 -0.00033 -0.00874 -0.00907 2.09346 R18 2.09532 0.00056 -0.00014 0.00081 0.00068 2.09600 R19 2.09899 -0.00090 -0.00083 -0.00035 -0.00117 2.09782 R20 2.09832 0.00197 0.00037 -0.00159 -0.00122 2.09711 A1 2.09118 -0.00172 0.00177 -0.00012 0.00165 2.09283 A2 2.11046 0.00089 -0.00161 -0.00985 -0.01212 2.09834 A3 2.08154 0.00083 -0.00012 0.01002 0.01047 2.09201 A4 2.08060 0.00091 -0.00128 0.00161 0.00023 2.08083 A5 2.13502 0.00165 0.00082 -0.00261 -0.00224 2.13278 A6 2.06753 -0.00256 0.00049 0.00088 0.00185 2.06939 A7 2.08069 0.00110 -0.00009 0.00647 0.00646 2.08715 A8 2.10552 -0.00073 -0.00042 -0.00390 -0.00451 2.10101 A9 2.09697 -0.00037 0.00051 -0.00255 -0.00195 2.09502 A10 2.10452 0.00001 -0.00006 0.00104 0.00075 2.10527 A11 2.09107 -0.00021 0.00047 -0.00342 -0.00286 2.08821 A12 2.08758 0.00020 -0.00041 0.00243 0.00211 2.08969 A13 2.09675 -0.00027 0.00111 -0.00383 -0.00275 2.09401 A14 2.09362 0.00018 -0.00062 0.00268 0.00206 2.09568 A15 2.09275 0.00009 -0.00050 0.00123 0.00073 2.09348 A16 2.08576 0.00187 -0.00063 0.00662 0.00598 2.09174 A17 2.10100 -0.00097 0.00054 -0.00397 -0.00342 2.09757 A18 2.09639 -0.00090 0.00010 -0.00263 -0.00253 2.09386 A19 2.04332 -0.00503 -0.01076 -0.00314 -0.01371 2.02960 A20 1.70663 0.00352 -0.00324 -0.02950 -0.03438 1.67225 A21 1.82762 0.00263 0.00109 0.01411 0.01498 1.84260 A22 2.17931 -0.00037 0.00210 -0.00882 -0.00798 2.17133 A23 1.94777 -0.00339 0.00252 -0.01714 -0.01567 1.93210 A24 1.91087 0.00330 -0.00195 0.00872 0.00703 1.91790 A25 1.91433 -0.00014 -0.00391 -0.00263 -0.00649 1.90783 A26 1.88423 -0.00269 0.00696 -0.00567 0.00120 1.88544 A27 2.03988 -0.00155 0.00142 -0.01198 -0.01134 2.02854 A28 1.93325 0.00086 0.00063 -0.00443 -0.00369 1.92956 A29 1.94170 -0.00001 -0.00048 0.00914 0.00884 1.95054 A30 1.83937 -0.00218 0.00261 -0.00592 -0.00331 1.83606 A31 1.78603 0.00347 -0.00294 0.01874 0.01619 1.80222 A32 1.91485 -0.00054 -0.00147 -0.00486 -0.00635 1.90849 A33 3.79510 0.00060 0.00501 0.00306 0.00824 3.80334 A34 3.79856 -0.00283 0.00305 -0.00829 -0.00529 3.79327 A35 4.18437 -0.00180 0.00501 -0.00581 -0.00094 4.18343 A36 4.24210 -0.00045 -0.00618 -0.01199 -0.01867 4.22343 D1 -0.06347 0.00117 0.00829 0.01684 0.02509 -0.03837 D2 3.06892 0.00097 0.01122 0.00160 0.01286 3.08178 D3 3.08329 0.00088 0.01400 0.00402 0.01790 3.10119 D4 -0.06752 0.00068 0.01693 -0.01123 0.00567 -0.06184 D5 -3.11833 -0.00059 -0.00527 -0.00253 -0.00785 -3.12618 D6 0.01985 -0.00048 -0.00727 0.00420 -0.00310 0.01676 D7 0.01819 -0.00030 -0.01087 0.01003 -0.00076 0.01744 D8 -3.12681 -0.00020 -0.01287 0.01675 0.00400 -3.12282 D9 -0.65338 0.00170 -0.01303 -0.03529 -0.04816 -0.70154 D10 -2.73014 -0.00046 -0.01785 -0.04757 -0.06528 -2.79542 D11 2.49334 0.00142 -0.00733 -0.04802 -0.05532 2.43802 D12 0.41658 -0.00073 -0.01215 -0.06030 -0.07244 0.34415 D13 0.06353 -0.00106 -0.00344 -0.02855 -0.03192 0.03161 D14 -3.08420 -0.00061 -0.00331 -0.01823 -0.02151 -3.10571 D15 -3.06921 -0.00090 -0.00626 -0.01388 -0.02012 -3.08932 D16 0.06625 -0.00045 -0.00613 -0.00356 -0.00970 0.05655 D17 0.40811 -0.00179 -0.01136 -0.00203 -0.01364 0.39446 D18 -1.69828 0.00159 -0.01638 0.01842 0.00197 -1.69631 D19 2.45016 0.00169 -0.01461 0.02138 0.00656 2.45672 D20 -2.74263 -0.00197 -0.00847 -0.01717 -0.02581 -2.76844 D21 1.43417 0.00141 -0.01349 0.00329 -0.01020 1.42398 D22 -0.70057 0.00152 -0.01172 0.00625 -0.00561 -0.70618 D23 0.02489 -0.00038 0.00124 -0.01385 -0.01259 0.01230 D24 -3.12599 -0.00009 0.00138 -0.01069 -0.00929 -3.13529 D25 -3.12015 -0.00027 -0.00077 -0.00705 -0.00780 -3.12795 D26 0.01215 0.00001 -0.00063 -0.00388 -0.00450 0.00765 D27 -0.01914 0.00026 -0.00270 0.01902 0.01633 -0.00281 D28 3.13403 0.00024 -0.00129 0.01082 0.00954 -3.13961 D29 3.12858 -0.00019 -0.00284 0.00875 0.00593 3.13450 D30 -0.00143 -0.00021 -0.00142 0.00055 -0.00086 -0.00230 D31 -0.02519 0.00042 0.00374 0.00219 0.00593 -0.01926 D32 3.12566 0.00014 0.00360 -0.00096 0.00265 3.12831 D33 3.10482 0.00044 0.00233 0.01039 0.01272 3.11755 D34 -0.02750 0.00016 0.00219 0.00724 0.00944 -0.01807 D35 1.25460 0.00166 -0.00023 -0.10151 -0.10148 1.15312 D36 -0.68209 -0.00182 0.00449 -0.09931 -0.09451 -0.77660 D37 0.92300 -0.00104 0.00140 0.07815 0.07911 1.00211 D38 -1.21853 -0.00023 0.01102 0.08729 0.09795 -1.12058 D39 -1.18395 0.00220 0.01401 0.08850 0.10260 -1.08135 D40 2.95770 0.00302 0.02364 0.09764 0.12143 3.07913 D41 0.09343 0.00153 0.00047 0.07009 0.07047 0.16390 D42 2.24871 -0.00011 0.00423 0.05166 0.05575 2.30445 D43 -2.03214 -0.00011 0.00240 0.05171 0.05406 -1.97808 Item Value Threshold Converged? Maximum Force 0.012828 0.000450 NO RMS Force 0.002075 0.000300 NO Maximum Displacement 0.217213 0.001800 NO RMS Displacement 0.040056 0.001200 NO Predicted change in Energy=-5.843657D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.896389 1.277162 0.213751 2 6 0 4.113375 2.284206 -0.369875 3 1 0 6.884138 0.685700 0.831556 4 6 0 6.278673 1.476795 0.391062 5 6 0 4.718185 3.504102 -0.728712 6 6 0 6.086139 3.700221 -0.543384 7 6 0 6.872096 2.678254 0.008158 8 1 0 4.109638 4.303942 -1.151789 9 1 0 6.544204 4.647768 -0.822313 10 1 0 7.942658 2.827031 0.141371 11 16 0 2.649675 0.311358 1.427072 12 8 0 1.980442 1.096592 0.119117 13 8 0 2.930866 1.139420 2.610242 14 6 0 4.272506 0.003115 0.647310 15 1 0 4.139671 -0.673211 -0.219976 16 1 0 4.927633 -0.506657 1.382950 17 6 0 2.650452 2.097676 -0.652187 18 1 0 2.492173 1.803729 -1.710916 19 1 0 2.069050 3.017680 -0.435180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402807 0.000000 3 H 2.163945 3.416985 0.000000 4 C 1.407836 2.432992 1.089245 0.000000 5 C 2.424718 1.408086 3.881904 2.792667 0.000000 6 C 2.803565 2.434543 3.408020 2.419480 1.394312 7 C 2.430791 2.812245 2.156016 1.393654 2.421638 8 H 3.412488 2.165811 4.972241 3.883022 1.090444 9 H 3.892262 3.420534 4.306834 3.405562 2.156635 10 H 3.418638 3.901210 2.486387 2.157389 3.407740 11 S 2.729954 3.043611 4.292487 3.949833 4.372614 12 O 2.923065 2.489767 4.972186 4.323574 3.743014 13 O 3.102487 3.404403 4.358664 4.030681 4.464845 14 C 1.483374 2.502671 2.705640 2.502419 3.788004 15 H 2.136515 2.961330 3.237971 3.093739 4.247756 16 H 2.133075 3.394750 2.356621 2.596773 4.537529 17 C 2.543094 1.501545 4.703112 3.825944 2.501882 18 H 3.124400 2.158135 5.196490 4.343130 2.968354 19 H 3.382951 2.172905 5.497983 4.558281 2.709370 6 7 8 9 10 6 C 0.000000 7 C 1.402263 0.000000 8 H 2.154342 3.408740 0.000000 9 H 1.088793 2.162447 2.480702 0.000000 10 H 2.162872 1.089029 4.306457 2.489868 0.000000 11 S 5.213096 5.044239 4.972197 6.247522 5.999775 12 O 4.906581 5.142202 4.054105 5.858759 6.208295 13 O 5.143813 4.967106 5.055352 6.094846 5.836216 14 C 4.286678 3.784541 4.664804 5.375239 4.658378 15 H 4.797941 4.330185 5.063717 5.870043 5.181213 16 H 4.769772 3.976763 5.498716 5.834773 4.663193 17 C 3.792616 4.312238 2.691921 4.657598 5.400846 18 H 4.228050 4.785784 3.029832 5.029625 5.846871 19 H 4.076098 4.835391 2.516347 4.778500 5.904915 11 12 13 14 15 11 S 0.000000 12 O 1.665897 0.000000 13 O 1.471273 2.666616 0.000000 14 C 1.826643 2.593885 2.635202 0.000000 15 H 2.429451 2.812376 3.571691 1.107812 0.000000 16 H 2.420782 3.585194 2.864069 1.109155 1.793877 17 C 2.741213 1.430381 3.411792 2.950752 3.175278 18 H 3.478355 2.027543 4.393878 3.460206 3.327520 19 H 3.336058 2.001417 3.680378 3.887750 4.237506 16 17 18 19 16 H 0.000000 17 C 4.013712 0.000000 18 H 4.565234 1.110119 0.000000 19 H 4.888562 1.109742 1.811136 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 0.521905 -0.574535 -0.436919 2 6 0 0.648450 0.795250 -0.162068 3 1 0 1.536219 -2.483726 -0.530804 4 6 0 1.636823 -1.423524 -0.302101 5 6 0 1.884584 1.294010 0.291710 6 6 0 2.983743 0.447630 0.431705 7 6 0 2.862832 -0.914781 0.122581 8 1 0 1.981319 2.351495 0.539570 9 1 0 3.934889 0.842470 0.785106 10 1 0 3.724687 -1.573322 0.220119 11 16 0 -2.152001 -0.372977 0.075181 12 8 0 -1.801019 1.197891 -0.354234 13 8 0 -1.911414 -0.733396 1.481190 14 6 0 -0.783603 -1.132424 -0.866811 15 1 0 -0.939621 -0.952682 -1.948752 16 1 0 -0.800737 -2.228040 -0.694891 17 6 0 -0.485435 1.759306 -0.360914 18 1 0 -0.393134 2.272856 -1.340767 19 1 0 -0.527934 2.517028 0.448764 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0062984 0.7695505 0.6446146 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 343.8295501266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.001008 -0.004136 -0.002995 Ang= 0.60 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) = -0.763007297813E-01 A.U. after 17 cycles NFock= 16 Conv=0.54D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001000803 0.001422087 -0.001171636 2 6 0.001421082 0.003189399 -0.001261975 3 1 0.000027898 0.000615470 0.000057942 4 6 -0.000092116 0.000483489 -0.000012148 5 6 -0.001389224 -0.001220844 0.000265981 6 6 -0.000267563 -0.000610411 0.000164335 7 6 -0.001338914 0.000274201 -0.000200913 8 1 0.000451058 -0.000432913 -0.000064704 9 1 -0.000105995 -0.000293697 -0.000101399 10 1 -0.000233214 -0.000001741 0.000157425 11 16 0.004376828 0.004555340 0.006642815 12 8 -0.003288410 -0.000791072 -0.000694020 13 8 -0.004336033 -0.003796922 -0.009391222 14 6 0.005553119 -0.003995063 0.002135326 15 1 -0.000539810 -0.000751387 0.001744539 16 1 -0.001402493 -0.003107693 -0.001327191 17 6 0.000779216 0.004193854 0.003276337 18 1 -0.001058037 -0.002083827 0.001062107 19 1 0.000441807 0.002351732 -0.001281599 ------------------------------------------------------------------- Cartesian Forces: Max 0.009391222 RMS 0.002492651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010517929 RMS 0.001827475 Search for a local minimum. Step number 38 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 36 37 38 DE= -7.23D-04 DEPred=-5.84D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 2.0182D+00 9.2576D-01 Trust test= 1.24D+00 RLast= 3.09D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 -1 ITU= 1 0 0 -1 0 0 0 1 0 0 -1 0 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00476 0.00728 0.00982 0.01187 0.01370 Eigenvalues --- 0.02192 0.02474 0.02537 0.02641 0.02689 Eigenvalues --- 0.03163 0.04078 0.04632 0.05725 0.08193 Eigenvalues --- 0.09701 0.10019 0.10573 0.11009 0.11242 Eigenvalues --- 0.11340 0.11618 0.12524 0.15405 0.15690 Eigenvalues --- 0.16997 0.18185 0.19494 0.22206 0.24241 Eigenvalues --- 0.25460 0.25795 0.26254 0.27178 0.27619 Eigenvalues --- 0.28012 0.29907 0.34153 0.37627 0.40314 Eigenvalues --- 0.45789 0.51025 0.53234 0.56344 0.58058 Eigenvalues --- 0.60184 0.62590 0.68709 0.77550 0.84798 Eigenvalues --- 1.67373 RFO step: Lambda=-8.76074441D-04 EMin= 4.76076455D-03 Quartic linear search produced a step of 0.40637. Iteration 1 RMS(Cart)= 0.03045014 RMS(Int)= 0.00039746 Iteration 2 RMS(Cart)= 0.00047175 RMS(Int)= 0.00017536 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00017536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65092 0.00330 0.00305 0.00646 0.00935 2.66027 R2 2.66042 -0.00054 -0.00245 -0.00242 -0.00493 2.65549 R3 2.80317 0.00451 -0.00146 0.00187 0.00041 2.80358 R4 2.66090 -0.00263 -0.00133 -0.00330 -0.00469 2.65621 R5 2.83751 0.00020 0.00140 -0.00060 0.00077 2.83828 R6 2.05838 -0.00041 -0.00068 -0.00044 -0.00112 2.05725 R7 2.63362 -0.00064 0.00059 -0.00004 0.00061 2.63423 R8 2.63487 -0.00135 -0.00034 0.00043 0.00015 2.63502 R9 2.06064 -0.00054 0.00014 -0.00103 -0.00090 2.05975 R10 2.64989 -0.00110 -0.00066 -0.00344 -0.00398 2.64591 R11 2.05752 -0.00027 -0.00022 0.00028 0.00006 2.05758 R12 2.05797 -0.00021 0.00028 -0.00019 0.00009 2.05806 R13 3.14809 0.00083 0.00349 0.01253 0.01605 3.16414 R14 2.78030 -0.01052 -0.00212 -0.01010 -0.01222 2.76808 R15 3.45185 0.00178 -0.00138 0.00193 0.00057 3.45243 R16 2.70303 0.00108 0.00002 -0.00107 -0.00105 2.70198 R17 2.09346 -0.00084 -0.00369 -0.00228 -0.00596 2.08750 R18 2.09600 -0.00028 0.00028 -0.00004 0.00024 2.09624 R19 2.09782 -0.00031 -0.00048 -0.00048 -0.00096 2.09686 R20 2.09711 0.00147 -0.00049 0.00136 0.00087 2.09797 A1 2.09283 -0.00160 0.00067 0.00013 0.00065 2.09348 A2 2.09834 0.00102 -0.00492 0.00404 -0.00122 2.09712 A3 2.09201 0.00057 0.00425 -0.00417 0.00056 2.09257 A4 2.08083 0.00084 0.00009 -0.00073 -0.00079 2.08004 A5 2.13278 0.00160 -0.00091 0.00841 0.00715 2.13992 A6 2.06939 -0.00244 0.00075 -0.00759 -0.00636 2.06303 A7 2.08715 0.00043 0.00263 0.00096 0.00370 2.09086 A8 2.10101 -0.00009 -0.00183 0.00036 -0.00171 2.09930 A9 2.09502 -0.00034 -0.00079 -0.00132 -0.00200 2.09302 A10 2.10527 -0.00005 0.00031 -0.00085 -0.00079 2.10448 A11 2.08821 0.00015 -0.00116 0.00394 0.00289 2.09110 A12 2.08969 -0.00010 0.00086 -0.00307 -0.00210 2.08760 A13 2.09401 0.00012 -0.00112 0.00276 0.00159 2.09559 A14 2.09568 -0.00009 0.00084 -0.00221 -0.00134 2.09434 A15 2.09348 -0.00003 0.00030 -0.00058 -0.00025 2.09323 A16 2.09174 0.00079 0.00243 -0.00076 0.00161 2.09335 A17 2.09757 -0.00044 -0.00139 0.00010 -0.00126 2.09631 A18 2.09386 -0.00035 -0.00103 0.00065 -0.00035 2.09351 A19 2.02960 -0.00437 -0.00557 -0.04333 -0.04873 1.98087 A20 1.67225 0.00462 -0.01397 0.01598 0.00132 1.67358 A21 1.84260 0.00214 0.00609 0.01036 0.01633 1.85893 A22 2.17133 -0.00249 -0.00324 0.00472 0.00082 2.17215 A23 1.93210 -0.00412 -0.00637 0.01291 0.00599 1.93808 A24 1.91790 0.00355 0.00286 0.00223 0.00516 1.92307 A25 1.90783 0.00020 -0.00264 -0.01423 -0.01686 1.89097 A26 1.88544 -0.00295 0.00049 -0.00352 -0.00307 1.88237 A27 2.02854 0.00025 -0.00461 0.00874 0.00346 2.03200 A28 1.92956 0.00102 -0.00150 0.00147 0.00009 1.92964 A29 1.95054 -0.00095 0.00359 0.00182 0.00547 1.95601 A30 1.83606 -0.00264 -0.00134 -0.01441 -0.01566 1.82040 A31 1.80222 0.00225 0.00658 0.00437 0.01115 1.81336 A32 1.90849 0.00001 -0.00258 -0.00317 -0.00575 1.90274 A33 3.80334 0.00060 0.00335 -0.00129 0.00209 3.80543 A34 3.79327 -0.00275 -0.00215 -0.01775 -0.01993 3.77334 A35 4.18343 -0.00202 -0.00038 0.00809 0.00766 4.19109 A36 4.22343 -0.00074 -0.00759 -0.00002 -0.00776 4.21566 D1 -0.03837 0.00088 0.01020 0.03183 0.04204 0.00367 D2 3.08178 0.00119 0.00523 0.03657 0.04188 3.12365 D3 3.10119 0.00061 0.00728 0.03081 0.03806 3.13925 D4 -0.06184 0.00092 0.00230 0.03555 0.03790 -0.02395 D5 -3.12618 -0.00050 -0.00319 -0.02563 -0.02883 3.12818 D6 0.01676 -0.00062 -0.00126 -0.02988 -0.03115 -0.01439 D7 0.01744 -0.00024 -0.00031 -0.02462 -0.02486 -0.00742 D8 -3.12282 -0.00036 0.00162 -0.02887 -0.02718 3.13319 D9 -0.70154 0.00215 -0.01957 0.01046 -0.00892 -0.71046 D10 -2.79542 0.00008 -0.02653 -0.00951 -0.03597 -2.83139 D11 2.43802 0.00189 -0.02248 0.00945 -0.01290 2.42513 D12 0.34415 -0.00018 -0.02944 -0.01052 -0.03994 0.30420 D13 0.03161 -0.00049 -0.01297 -0.01014 -0.02308 0.00853 D14 -3.10571 -0.00031 -0.00874 -0.01446 -0.02316 -3.12887 D15 -3.08932 -0.00084 -0.00817 -0.01490 -0.02308 -3.11241 D16 0.05655 -0.00066 -0.00394 -0.01922 -0.02317 0.03338 D17 0.39446 -0.00149 -0.00554 -0.04518 -0.05087 0.34360 D18 -1.69631 0.00103 0.00080 -0.03349 -0.03270 -1.72901 D19 2.45672 0.00094 0.00267 -0.03172 -0.02918 2.42754 D20 -2.76844 -0.00115 -0.01049 -0.04039 -0.05097 -2.81940 D21 1.42398 0.00137 -0.00414 -0.02870 -0.03280 1.39118 D22 -0.70618 0.00129 -0.00228 -0.02693 -0.02928 -0.73546 D23 0.01230 -0.00007 -0.00512 0.00569 0.00061 0.01291 D24 -3.13529 0.00007 -0.00378 0.00405 0.00031 -3.13498 D25 -3.12795 -0.00019 -0.00317 0.00142 -0.00172 -3.12966 D26 0.00765 -0.00005 -0.00183 -0.00022 -0.00202 0.00563 D27 -0.00281 -0.00015 0.00664 -0.01395 -0.00729 -0.01009 D28 -3.13961 0.00007 0.00388 -0.00917 -0.00526 3.13831 D29 3.13450 -0.00033 0.00241 -0.00961 -0.00719 3.12732 D30 -0.00230 -0.00012 -0.00035 -0.00483 -0.00516 -0.00746 D31 -0.01926 0.00041 0.00241 0.01613 0.01858 -0.00068 D32 3.12831 0.00028 0.00108 0.01777 0.01888 -3.13599 D33 3.11755 0.00020 0.00517 0.01136 0.01655 3.13410 D34 -0.01807 0.00007 0.00384 0.01300 0.01686 -0.00121 D35 1.15312 0.00241 -0.04124 0.04375 0.00265 1.15578 D36 -0.77660 -0.00139 -0.03841 0.03550 -0.00276 -0.77937 D37 1.00211 -0.00106 0.03215 -0.04157 -0.00963 0.99249 D38 -1.12058 -0.00031 0.03980 -0.03305 0.00661 -1.11397 D39 -1.08135 0.00130 0.04169 -0.00392 0.03785 -1.04351 D40 3.07913 0.00205 0.04935 0.00461 0.05408 3.13322 D41 0.16390 0.00067 0.02864 0.00208 0.03069 0.19459 D42 2.30445 0.00014 0.02265 -0.00140 0.02118 2.32563 D43 -1.97808 0.00006 0.02197 -0.00865 0.01325 -1.96483 Item Value Threshold Converged? Maximum Force 0.010518 0.000450 NO RMS Force 0.001827 0.000300 NO Maximum Displacement 0.097733 0.001800 NO RMS Displacement 0.030510 0.001200 NO Predicted change in Energy=-5.224488D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.903085 1.276852 0.221110 2 6 0 4.114900 2.285012 -0.365538 3 1 0 6.883305 0.710718 0.883274 4 6 0 6.278477 1.487126 0.417938 5 6 0 4.722494 3.492339 -0.751437 6 6 0 6.090534 3.688805 -0.566523 7 6 0 6.870699 2.684311 0.018947 8 1 0 4.119855 4.284485 -1.195695 9 1 0 6.551954 4.626606 -0.871736 10 1 0 7.938068 2.841874 0.167229 11 16 0 2.655936 0.277081 1.419491 12 8 0 1.981768 1.091418 0.121056 13 8 0 2.895218 1.132075 2.584561 14 6 0 4.283693 -0.004756 0.639290 15 1 0 4.139107 -0.655884 -0.241273 16 1 0 4.948270 -0.536992 1.350322 17 6 0 2.645108 2.115639 -0.624168 18 1 0 2.464869 1.843403 -1.684659 19 1 0 2.070626 3.034769 -0.383930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 H 2.163387 3.420819 0.000000 4 C 1.405226 2.435472 1.088652 0.000000 5 C 2.426282 1.405606 3.883143 2.794530 0.000000 6 C 2.801413 2.431904 3.405789 2.419065 1.394390 7 C 2.427616 2.810996 2.154597 1.393977 2.420989 8 H 3.415647 2.164966 4.972985 3.884415 1.089970 9 H 3.890236 3.417387 4.303956 3.405053 2.155912 10 H 3.415160 3.900070 2.483359 2.156951 3.406899 11 S 2.735934 3.057236 4.283248 3.948433 4.395620 12 O 2.928906 2.492327 4.975036 4.325094 3.746632 13 O 3.104575 3.394108 4.356232 4.033207 4.476457 14 C 1.483590 2.506234 2.707290 2.500775 3.788976 15 H 2.129068 2.943620 3.265399 3.099026 4.219996 16 H 2.137099 3.406228 2.349314 2.595351 4.550151 17 C 2.552747 1.501954 4.712590 3.831760 2.495403 18 H 3.146082 2.158171 5.234486 4.369378 2.947333 19 H 3.388092 2.177505 5.492622 4.554580 2.716034 6 7 8 9 10 6 C 0.000000 7 C 1.400158 0.000000 8 H 2.152735 3.406326 0.000000 9 H 1.088823 2.160423 2.477318 0.000000 10 H 2.160802 1.089077 4.303190 2.487173 0.000000 11 S 5.232645 5.051783 5.004153 6.272723 6.003935 12 O 4.909291 5.142897 4.062133 5.862576 6.208360 13 O 5.164905 4.979585 5.072254 6.126129 5.847841 14 C 4.284980 3.782659 4.668147 5.373800 4.656243 15 H 4.773906 4.322756 5.031753 5.841577 5.180086 16 H 4.778747 3.980589 5.514990 5.845691 4.664262 17 C 3.788025 4.311915 2.684291 4.650774 5.400847 18 H 4.219145 4.797994 2.989473 5.011121 5.863646 19 H 4.076857 4.829683 2.533790 4.780607 5.896427 11 12 13 14 15 11 S 0.000000 12 O 1.674391 0.000000 13 O 1.464807 2.627718 0.000000 14 C 1.826947 2.601735 2.646568 0.000000 15 H 2.414198 2.799725 3.567828 1.104656 0.000000 16 H 2.433576 3.600410 2.919615 1.109281 1.789429 17 C 2.748992 1.429827 3.365396 2.962661 3.171747 18 H 3.482186 2.014813 4.349417 3.482033 3.336596 19 H 3.346604 2.009855 3.621067 3.896582 4.233188 16 17 18 19 16 H 0.000000 17 C 4.029841 0.000000 18 H 4.587447 1.109613 0.000000 19 H 4.903666 1.110200 1.807396 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 0.525537 -0.584534 -0.423523 2 6 0 0.652797 0.792475 -0.160030 3 1 0 1.528336 -2.501207 -0.455139 4 6 0 1.632742 -1.434782 -0.262785 5 6 0 1.895805 1.298105 0.258297 6 6 0 2.994170 0.451151 0.401781 7 6 0 2.863050 -0.918138 0.140441 8 1 0 2.002882 2.360605 0.476616 9 1 0 3.953436 0.853456 0.723485 10 1 0 3.720878 -1.578711 0.258184 11 16 0 -2.159901 -0.385193 0.060233 12 8 0 -1.798868 1.196182 -0.355091 13 8 0 -1.928597 -0.684692 1.475315 14 6 0 -0.777118 -1.141920 -0.863352 15 1 0 -0.926471 -0.941047 -1.939274 16 1 0 -0.791794 -2.241468 -0.717464 17 6 0 -0.484324 1.758244 -0.333561 18 1 0 -0.398285 2.291426 -1.302867 19 1 0 -0.526796 2.504500 0.487318 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0183845 0.7678225 0.6417423 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 343.8251659895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004516 0.000604 0.000798 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) = -0.769181460100E-01 A.U. after 16 cycles NFock= 15 Conv=0.71D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002883912 0.003808390 -0.000758621 2 6 0.002255434 0.000263921 -0.000264986 3 1 0.000092500 0.000179349 0.000003382 4 6 0.000296478 0.000207051 -0.000581118 5 6 -0.001378598 -0.000638720 0.000393597 6 6 0.000516186 0.000450400 -0.000002102 7 6 -0.000116147 0.000592848 0.000001231 8 1 0.000122620 -0.000201558 0.000003378 9 1 -0.000083783 -0.000116464 -0.000010373 10 1 -0.000101537 -0.000074214 0.000048130 11 16 0.003209681 0.006227263 0.000786846 12 8 -0.003011010 -0.002384851 -0.000088560 13 8 -0.002202405 -0.002312823 -0.003598467 14 6 0.004500208 -0.003018909 0.002681862 15 1 -0.000193293 -0.002424601 -0.000018149 16 1 -0.002260362 -0.002249270 -0.001071432 17 6 0.001016937 0.001657611 0.002796053 18 1 -0.000761361 -0.001580194 -0.000128723 19 1 0.000982364 0.001614773 -0.000191947 ------------------------------------------------------------------- Cartesian Forces: Max 0.006227263 RMS 0.001836415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004571873 RMS 0.001275374 Search for a local minimum. Step number 39 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 37 38 39 DE= -6.17D-04 DEPred=-5.22D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 2.0182D+00 5.6982D-01 Trust test= 1.18D+00 RLast= 1.90D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 ITU= -1 1 0 0 -1 0 0 0 1 0 0 -1 0 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00454 0.00757 0.00981 0.01188 0.01400 Eigenvalues --- 0.02189 0.02476 0.02536 0.02643 0.02736 Eigenvalues --- 0.03178 0.04035 0.05266 0.05803 0.07700 Eigenvalues --- 0.09703 0.09939 0.10607 0.11009 0.11240 Eigenvalues --- 0.11330 0.11562 0.12364 0.15328 0.15684 Eigenvalues --- 0.16816 0.18049 0.19378 0.22281 0.24083 Eigenvalues --- 0.25398 0.25667 0.26144 0.27062 0.27550 Eigenvalues --- 0.27630 0.28271 0.34422 0.37637 0.40218 Eigenvalues --- 0.46048 0.50553 0.53266 0.55281 0.57666 Eigenvalues --- 0.60016 0.62320 0.66741 0.76545 0.85675 Eigenvalues --- 1.62354 RFO step: Lambda=-4.21005031D-04 EMin= 4.54459259D-03 Quartic linear search produced a step of 0.27323. Iteration 1 RMS(Cart)= 0.01677942 RMS(Int)= 0.00023421 Iteration 2 RMS(Cart)= 0.00023145 RMS(Int)= 0.00009319 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 -0.00038 0.00256 0.00279 0.00532 2.66559 R2 2.65549 0.00076 -0.00135 -0.00072 -0.00208 2.65341 R3 2.80358 0.00401 0.00011 0.00117 0.00131 2.80489 R4 2.65621 -0.00101 -0.00128 -0.00170 -0.00300 2.65321 R5 2.83828 -0.00014 0.00021 0.00108 0.00127 2.83955 R6 2.05725 -0.00008 -0.00031 -0.00065 -0.00096 2.05630 R7 2.63423 0.00045 0.00017 0.00127 0.00146 2.63569 R8 2.63502 -0.00006 0.00004 0.00033 0.00038 2.63540 R9 2.05975 -0.00022 -0.00024 -0.00010 -0.00034 2.05940 R10 2.64591 -0.00042 -0.00109 -0.00081 -0.00186 2.64406 R11 2.05758 -0.00013 0.00002 -0.00065 -0.00064 2.05694 R12 2.05806 -0.00010 0.00002 0.00023 0.00025 2.05831 R13 3.16414 -0.00124 0.00439 -0.00580 -0.00143 3.16271 R14 2.76808 -0.00457 -0.00334 -0.00615 -0.00949 2.75860 R15 3.45243 0.00048 0.00016 0.00139 0.00158 3.45401 R16 2.70198 0.00044 -0.00029 0.00299 0.00267 2.70466 R17 2.08750 0.00147 -0.00163 -0.00086 -0.00249 2.08501 R18 2.09624 -0.00096 0.00007 -0.00147 -0.00140 2.09483 R19 2.09686 0.00063 -0.00026 0.00214 0.00188 2.09875 R20 2.09797 0.00079 0.00024 -0.00055 -0.00031 2.09767 A1 2.09348 -0.00136 0.00018 -0.00300 -0.00289 2.09059 A2 2.09712 0.00092 -0.00033 -0.00126 -0.00170 2.09542 A3 2.09257 0.00044 0.00015 0.00423 0.00452 2.09709 A4 2.08004 0.00106 -0.00022 0.00256 0.00230 2.08234 A5 2.13992 0.00089 0.00195 -0.00024 0.00158 2.14150 A6 2.06303 -0.00195 -0.00174 -0.00230 -0.00387 2.05916 A7 2.09086 -0.00003 0.00101 0.00225 0.00329 2.09415 A8 2.09930 0.00042 -0.00047 -0.00024 -0.00078 2.09852 A9 2.09302 -0.00039 -0.00055 -0.00200 -0.00251 2.09051 A10 2.10448 0.00030 -0.00022 0.00058 0.00028 2.10476 A11 2.09110 -0.00016 0.00079 -0.00112 -0.00029 2.09081 A12 2.08760 -0.00013 -0.00057 0.00053 0.00000 2.08759 A13 2.09559 -0.00055 0.00043 -0.00286 -0.00246 2.09314 A14 2.09434 0.00023 -0.00037 0.00143 0.00108 2.09542 A15 2.09323 0.00031 -0.00007 0.00145 0.00139 2.09462 A16 2.09335 0.00014 0.00044 0.00313 0.00356 2.09691 A17 2.09631 -0.00015 -0.00035 -0.00245 -0.00279 2.09352 A18 2.09351 0.00001 -0.00010 -0.00067 -0.00076 2.09275 A19 1.98087 -0.00152 -0.01331 0.00590 -0.00727 1.97360 A20 1.67358 0.00410 0.00036 -0.00537 -0.00545 1.66812 A21 1.85893 0.00169 0.00446 0.00992 0.01443 1.87337 A22 2.17215 -0.00351 0.00022 -0.01324 -0.01339 2.15876 A23 1.93808 -0.00425 0.00164 -0.01591 -0.01444 1.92364 A24 1.92307 0.00348 0.00141 0.01305 0.01452 1.93759 A25 1.89097 0.00113 -0.00461 0.00512 0.00048 1.89145 A26 1.88237 -0.00295 -0.00084 -0.01603 -0.01691 1.86545 A27 2.03200 0.00108 0.00095 -0.00354 -0.00298 2.02902 A28 1.92964 0.00059 0.00002 0.00062 0.00071 1.93035 A29 1.95601 -0.00162 0.00149 0.00082 0.00229 1.95830 A30 1.82040 -0.00163 -0.00428 -0.01187 -0.01614 1.80427 A31 1.81336 0.00112 0.00305 0.01124 0.01443 1.82779 A32 1.90274 0.00049 -0.00157 0.00276 0.00121 1.90395 A33 3.80543 0.00054 0.00057 -0.00298 -0.00239 3.80304 A34 3.77334 -0.00181 -0.00545 -0.01090 -0.01643 3.75691 A35 4.19109 -0.00211 0.00209 -0.01200 -0.00988 4.18122 A36 4.21566 -0.00022 -0.00212 0.00374 0.00149 4.21715 D1 0.00367 0.00026 0.01149 0.00047 0.01195 0.01562 D2 3.12365 0.00061 0.01144 0.00130 0.01280 3.13645 D3 3.13925 0.00031 0.01040 -0.00647 0.00390 -3.14004 D4 -0.02395 0.00066 0.01035 -0.00564 0.00474 -0.01921 D5 3.12818 -0.00009 -0.00788 0.00346 -0.00443 3.12374 D6 -0.01439 -0.00010 -0.00851 0.00813 -0.00039 -0.01479 D7 -0.00742 -0.00014 -0.00679 0.01040 0.00365 -0.00377 D8 3.13319 -0.00015 -0.00743 0.01507 0.00769 3.14088 D9 -0.71046 0.00121 -0.00244 -0.00875 -0.01106 -0.72152 D10 -2.83139 0.00038 -0.00983 -0.00942 -0.01913 -2.85052 D11 2.42513 0.00126 -0.00352 -0.01571 -0.01917 2.40596 D12 0.30420 0.00043 -0.01091 -0.01639 -0.02725 0.27696 D13 0.00853 -0.00021 -0.00631 -0.00851 -0.01480 -0.00627 D14 -3.12887 -0.00004 -0.00633 -0.00570 -0.01201 -3.14088 D15 -3.11241 -0.00057 -0.00631 -0.00933 -0.01567 -3.12808 D16 0.03338 -0.00040 -0.00633 -0.00652 -0.01288 0.02049 D17 0.34360 -0.00041 -0.01390 -0.00380 -0.01781 0.32578 D18 -1.72901 0.00054 -0.00893 0.01385 0.00488 -1.72413 D19 2.42754 0.00061 -0.00797 0.00931 0.00122 2.42876 D20 -2.81940 -0.00003 -0.01393 -0.00292 -0.01691 -2.83631 D21 1.39118 0.00091 -0.00896 0.01473 0.00578 1.39696 D22 -0.73546 0.00098 -0.00800 0.01019 0.00213 -0.73333 D23 0.01291 -0.00010 0.00017 -0.00867 -0.00848 0.00443 D24 -3.13498 0.00000 0.00008 -0.00675 -0.00665 3.14155 D25 -3.12966 -0.00012 -0.00047 -0.00399 -0.00444 -3.13411 D26 0.00563 -0.00002 -0.00055 -0.00207 -0.00262 0.00301 D27 -0.01009 0.00000 -0.00199 0.00803 0.00603 -0.00406 D28 3.13831 0.00008 -0.00144 0.00473 0.00330 -3.14158 D29 3.12732 -0.00017 -0.00196 0.00522 0.00325 3.13056 D30 -0.00746 -0.00009 -0.00141 0.00193 0.00051 -0.00695 D31 -0.00068 0.00016 0.00508 0.00063 0.00571 0.00503 D32 -3.13599 0.00006 0.00516 -0.00128 0.00390 -3.13209 D33 3.13410 0.00008 0.00452 0.00393 0.00845 -3.14064 D34 -0.00121 -0.00002 0.00461 0.00202 0.00663 0.00542 D35 1.15578 0.00178 0.00072 -0.03891 -0.03820 1.11758 D36 -0.77937 -0.00177 -0.00076 -0.04898 -0.04968 -0.82904 D37 0.99249 0.00052 -0.00263 0.03368 0.03103 1.02352 D38 -1.11397 0.00050 0.00181 0.02575 0.02752 -1.08646 D39 -1.04351 0.00014 0.01034 0.02678 0.03719 -1.00632 D40 3.13322 0.00012 0.01478 0.01884 0.03368 -3.11629 D41 0.19459 0.00021 0.00839 0.03547 0.04369 0.23828 D42 2.32563 0.00041 0.00579 0.02523 0.03096 2.35659 D43 -1.96483 0.00076 0.00362 0.02808 0.03155 -1.93328 Item Value Threshold Converged? Maximum Force 0.004572 0.000450 NO RMS Force 0.001275 0.000300 NO Maximum Displacement 0.096976 0.001800 NO RMS Displacement 0.016820 0.001200 NO Predicted change in Energy=-2.438561D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.907163 1.268542 0.217277 2 6 0 4.116529 2.280808 -0.365751 3 1 0 6.889564 0.712727 0.883633 4 6 0 6.279782 1.484924 0.418938 5 6 0 4.721079 3.487002 -0.754185 6 6 0 6.087149 3.690668 -0.561159 7 6 0 6.865752 2.689007 0.028875 8 1 0 4.117613 4.274675 -1.204788 9 1 0 6.546830 4.629194 -0.865570 10 1 0 7.930954 2.851917 0.187563 11 16 0 2.670320 0.295907 1.429472 12 8 0 1.988223 1.077938 0.116376 13 8 0 2.908172 1.183392 2.563833 14 6 0 4.285643 -0.013878 0.632260 15 1 0 4.121833 -0.663080 -0.244701 16 1 0 4.947653 -0.570460 1.325669 17 6 0 2.644184 2.117105 -0.617316 18 1 0 2.457059 1.841152 -1.676695 19 1 0 2.072465 3.037339 -0.375473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410569 0.000000 3 H 2.163995 3.421923 0.000000 4 C 1.404126 2.434919 1.088147 0.000000 5 C 2.428977 1.404018 3.883475 2.795370 0.000000 6 C 2.804465 2.430892 3.405793 2.421364 1.394592 7 C 2.426785 2.807237 2.153337 1.394749 2.418595 8 H 3.417966 2.163213 4.973197 3.885122 1.089790 9 H 3.892948 3.416299 4.303010 3.407009 2.156473 10 H 3.413395 3.896429 2.478939 2.156055 3.404926 11 S 2.723767 3.042068 4.274775 3.932322 4.376878 12 O 2.926896 2.491792 4.974455 4.321418 3.745660 13 O 3.083755 3.353642 4.346962 4.007400 4.427471 14 C 1.484284 2.508028 2.715059 2.503697 3.790514 15 H 2.135728 2.946380 3.290337 3.116260 4.223962 16 H 2.147580 3.417805 2.369173 2.611767 4.565099 17 C 2.556889 1.502626 4.716818 3.832890 2.491756 18 H 3.149290 2.160026 5.241729 4.373990 2.947140 19 H 3.393451 2.179595 5.494872 4.554404 2.713075 6 7 8 9 10 6 C 0.000000 7 C 1.399174 0.000000 8 H 2.152765 3.404194 0.000000 9 H 1.088487 2.160109 2.478275 0.000000 10 H 2.159561 1.089210 4.301680 2.486685 0.000000 11 S 5.211693 5.028941 4.986440 6.250754 5.979113 12 O 4.907811 5.137459 4.061884 5.861444 6.202267 13 O 5.114480 4.935111 5.022080 6.072412 5.801636 14 C 4.288745 3.785052 4.668475 5.377227 4.658200 15 H 4.787248 4.340555 5.030229 5.854422 5.201102 16 H 4.797476 3.998112 5.528789 5.864750 4.680601 17 C 3.785930 4.308860 2.677914 4.647889 5.397937 18 H 4.224061 4.802541 2.983650 5.015708 5.870318 19 H 4.071733 4.822907 2.530097 4.774321 5.888403 11 12 13 14 15 11 S 0.000000 12 O 1.673635 0.000000 13 O 1.459787 2.616768 0.000000 14 C 1.827781 2.595445 2.657416 0.000000 15 H 2.414415 2.777375 3.573555 1.103339 0.000000 16 H 2.438773 3.596920 2.961171 1.108538 1.776687 17 C 2.739851 1.431242 3.325841 2.965959 3.170444 18 H 3.475851 2.004347 4.314885 3.480823 3.330654 19 H 3.336272 2.021946 3.574220 3.901744 4.232034 16 17 18 19 16 H 0.000000 17 C 4.037841 0.000000 18 H 4.586188 1.110608 0.000000 19 H 4.916991 1.110037 1.808855 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 0.521520 -0.589768 -0.433584 2 6 0 0.643716 0.790400 -0.169180 3 1 0 1.535943 -2.501194 -0.450078 4 6 0 1.630896 -1.433445 -0.263102 5 6 0 1.883401 1.303915 0.244039 6 6 0 2.983978 0.461795 0.400404 7 6 0 2.855615 -0.908640 0.149173 8 1 0 1.986540 2.368872 0.451094 9 1 0 3.941003 0.869219 0.721203 10 1 0 3.713130 -1.567377 0.279978 11 16 0 -2.146604 -0.395722 0.078636 12 8 0 -1.808956 1.179969 -0.373297 13 8 0 -1.886556 -0.653978 1.491668 14 6 0 -0.780724 -1.150077 -0.873260 15 1 0 -0.946728 -0.942100 -1.944028 16 1 0 -0.800587 -2.251833 -0.752450 17 6 0 -0.497986 1.753032 -0.335734 18 1 0 -0.422089 2.284848 -1.307774 19 1 0 -0.539943 2.499917 0.484378 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0142014 0.7729114 0.6472108 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 344.1345790962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.003744 -0.001740 -0.001698 Ang= 0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772227200542E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003602443 0.004101327 -0.001048358 2 6 0.002020086 -0.001401467 0.000061310 3 1 0.000001383 -0.000163250 0.000045670 4 6 0.000063336 0.000514462 -0.000489067 5 6 -0.001367137 -0.000035893 0.000567688 6 6 0.000664748 0.000053762 -0.000168207 7 6 0.000770078 0.000452101 -0.000027734 8 1 0.000083700 0.000023853 0.000032932 9 1 -0.000067889 0.000024928 0.000049474 10 1 -0.000024415 -0.000057381 -0.000005672 11 16 0.001330805 0.001766064 -0.001502974 12 8 -0.002904190 -0.000136296 -0.000255846 13 8 -0.000681683 0.000022378 -0.000125857 14 6 0.004608422 -0.001962823 0.003395234 15 1 -0.000568343 -0.001930727 -0.001033129 16 1 -0.001853731 -0.000908546 -0.000668107 17 6 0.000969204 -0.000559329 0.001199326 18 1 -0.000402909 -0.000481943 -0.000462913 19 1 0.000960977 0.000678779 0.000436228 ------------------------------------------------------------------- Cartesian Forces: Max 0.004608422 RMS 0.001379253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002884159 RMS 0.000829725 Search for a local minimum. Step number 40 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 37 38 39 40 DE= -3.05D-04 DEPred=-2.44D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 2.0182D+00 4.0440D-01 Trust test= 1.25D+00 RLast= 1.35D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 ITU= 0 -1 1 0 0 -1 0 0 0 1 0 0 -1 0 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00543 0.00809 0.00998 0.01189 0.01395 Eigenvalues --- 0.02221 0.02476 0.02536 0.02652 0.02785 Eigenvalues --- 0.03173 0.03952 0.05219 0.05608 0.07615 Eigenvalues --- 0.09701 0.09869 0.10584 0.11009 0.11247 Eigenvalues --- 0.11299 0.11381 0.12132 0.15195 0.15746 Eigenvalues --- 0.16687 0.17939 0.19279 0.22273 0.22555 Eigenvalues --- 0.24751 0.25518 0.25928 0.26429 0.27235 Eigenvalues --- 0.27623 0.28363 0.33999 0.37637 0.40033 Eigenvalues --- 0.45661 0.46731 0.51723 0.54940 0.57945 Eigenvalues --- 0.59626 0.62149 0.67988 0.76031 0.88020 Eigenvalues --- 1.59131 RFO step: Lambda=-1.69749621D-04 EMin= 5.42620294D-03 Quartic linear search produced a step of 0.34619. Iteration 1 RMS(Cart)= 0.00978763 RMS(Int)= 0.00006375 Iteration 2 RMS(Cart)= 0.00006029 RMS(Int)= 0.00004022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66559 -0.00206 0.00184 -0.00199 -0.00016 2.66543 R2 2.65341 0.00083 -0.00072 0.00160 0.00087 2.65429 R3 2.80489 0.00260 0.00045 0.00148 0.00193 2.80682 R4 2.65321 -0.00015 -0.00104 0.00056 -0.00049 2.65272 R5 2.83955 -0.00027 0.00044 -0.00036 0.00008 2.83963 R6 2.05630 0.00014 -0.00033 0.00037 0.00004 2.05634 R7 2.63569 0.00044 0.00051 -0.00031 0.00020 2.63590 R8 2.63540 0.00059 0.00013 0.00013 0.00026 2.63566 R9 2.05940 -0.00004 -0.00012 -0.00016 -0.00028 2.05913 R10 2.64406 -0.00022 -0.00064 0.00031 -0.00033 2.64373 R11 2.05694 -0.00002 -0.00022 -0.00002 -0.00024 2.05670 R12 2.05831 -0.00003 0.00009 -0.00020 -0.00012 2.05819 R13 3.16271 0.00001 -0.00049 0.00111 0.00060 3.16331 R14 2.75860 -0.00020 -0.00328 -0.00102 -0.00430 2.75430 R15 3.45401 0.00063 0.00055 0.00177 0.00233 3.45634 R16 2.70466 -0.00002 0.00093 -0.00069 0.00023 2.70488 R17 2.08501 0.00204 -0.00086 0.00358 0.00272 2.08773 R18 2.09483 -0.00107 -0.00049 -0.00164 -0.00213 2.09271 R19 2.09875 0.00063 0.00065 0.00056 0.00121 2.09996 R20 2.09767 0.00016 -0.00011 0.00081 0.00070 2.09836 A1 2.09059 -0.00058 -0.00100 -0.00174 -0.00274 2.08785 A2 2.09542 0.00081 -0.00059 0.00533 0.00467 2.10009 A3 2.09709 -0.00022 0.00157 -0.00355 -0.00193 2.09515 A4 2.08234 0.00057 0.00080 0.00112 0.00191 2.08425 A5 2.14150 0.00070 0.00055 0.00332 0.00380 2.14530 A6 2.05916 -0.00126 -0.00134 -0.00433 -0.00561 2.05355 A7 2.09415 -0.00043 0.00114 -0.00137 -0.00023 2.09392 A8 2.09852 0.00067 -0.00027 0.00179 0.00150 2.10002 A9 2.09051 -0.00023 -0.00087 -0.00041 -0.00128 2.08923 A10 2.10476 0.00023 0.00010 0.00001 0.00008 2.10484 A11 2.09081 -0.00003 -0.00010 0.00066 0.00057 2.09138 A12 2.08759 -0.00020 0.00000 -0.00065 -0.00064 2.08695 A13 2.09314 -0.00033 -0.00085 -0.00003 -0.00089 2.09225 A14 2.09542 0.00011 0.00037 -0.00014 0.00023 2.09565 A15 2.09462 0.00022 0.00048 0.00017 0.00065 2.09528 A16 2.09691 -0.00056 0.00123 -0.00112 0.00011 2.09702 A17 2.09352 0.00023 -0.00097 0.00051 -0.00046 2.09306 A18 2.09275 0.00033 -0.00026 0.00062 0.00035 2.09310 A19 1.97360 -0.00087 -0.00252 -0.00774 -0.01025 1.96335 A20 1.66812 0.00265 -0.00189 0.01363 0.01156 1.67968 A21 1.87337 0.00042 0.00500 0.00131 0.00637 1.87974 A22 2.15876 -0.00288 -0.00464 -0.00023 -0.00501 2.15376 A23 1.92364 -0.00272 -0.00500 0.00287 -0.00221 1.92143 A24 1.93759 0.00219 0.00503 0.00402 0.00910 1.94668 A25 1.89145 0.00050 0.00017 -0.00311 -0.00296 1.88849 A26 1.86545 -0.00156 -0.00585 -0.00410 -0.00997 1.85548 A27 2.02902 0.00124 -0.00103 0.00447 0.00332 2.03234 A28 1.93035 0.00033 0.00024 0.00261 0.00289 1.93324 A29 1.95830 -0.00161 0.00079 -0.00474 -0.00396 1.95434 A30 1.80427 -0.00068 -0.00559 -0.00360 -0.00919 1.79508 A31 1.82779 0.00030 0.00499 -0.00007 0.00500 1.83279 A32 1.90395 0.00049 0.00042 0.00129 0.00172 1.90567 A33 3.80304 0.00063 -0.00083 -0.00007 -0.00088 3.80217 A34 3.75691 -0.00107 -0.00569 -0.00720 -0.01293 3.74397 A35 4.18122 -0.00137 -0.00342 -0.00243 -0.00584 4.17538 A36 4.21715 -0.00027 0.00051 0.00652 0.00694 4.22409 D1 0.01562 -0.00009 0.00414 -0.00277 0.00135 0.01697 D2 3.13645 0.00031 0.00443 0.00326 0.00771 -3.13902 D3 -3.14004 -0.00006 0.00135 0.00017 0.00148 -3.13856 D4 -0.01921 0.00034 0.00164 0.00620 0.00784 -0.01136 D5 3.12374 0.00003 -0.00153 -0.00020 -0.00175 3.12200 D6 -0.01479 -0.00004 -0.00014 -0.00052 -0.00065 -0.01544 D7 -0.00377 -0.00001 0.00126 -0.00322 -0.00193 -0.00570 D8 3.14088 -0.00008 0.00266 -0.00354 -0.00084 3.14005 D9 -0.72152 0.00092 -0.00383 0.01456 0.01075 -0.71077 D10 -2.85052 0.00037 -0.00662 0.01276 0.00620 -2.84433 D11 2.40596 0.00095 -0.00664 0.01752 0.01087 2.41683 D12 0.27696 0.00040 -0.00943 0.01572 0.00632 0.28327 D13 -0.00627 0.00018 -0.00512 0.00482 -0.00029 -0.00656 D14 -3.14088 0.00015 -0.00416 0.00246 -0.00169 3.14061 D15 -3.12808 -0.00023 -0.00542 -0.00101 -0.00643 -3.13451 D16 0.02049 -0.00025 -0.00446 -0.00337 -0.00783 0.01266 D17 0.32578 -0.00006 -0.00617 -0.00997 -0.01620 0.30958 D18 -1.72413 -0.00026 0.00169 -0.01027 -0.00861 -1.73274 D19 2.42876 -0.00001 0.00042 -0.01049 -0.01012 2.41864 D20 -2.83631 0.00036 -0.00585 -0.00396 -0.00986 -2.84617 D21 1.39696 0.00016 0.00200 -0.00426 -0.00227 1.39469 D22 -0.73333 0.00041 0.00074 -0.00448 -0.00378 -0.73711 D23 0.00443 0.00008 -0.00294 0.00181 -0.00111 0.00332 D24 3.14155 0.00005 -0.00230 0.00117 -0.00114 3.14041 D25 -3.13411 0.00001 -0.00154 0.00150 -0.00003 -3.13413 D26 0.00301 -0.00003 -0.00091 0.00085 -0.00005 0.00296 D27 -0.00406 -0.00015 0.00209 -0.00359 -0.00150 -0.00557 D28 -3.14158 -0.00004 0.00114 -0.00218 -0.00104 3.14057 D29 3.13056 -0.00013 0.00112 -0.00123 -0.00010 3.13046 D30 -0.00695 -0.00001 0.00018 0.00018 0.00036 -0.00659 D31 0.00503 0.00001 0.00198 0.00023 0.00221 0.00724 D32 -3.13209 0.00005 0.00135 0.00088 0.00223 -3.12986 D33 -3.14064 -0.00010 0.00292 -0.00118 0.00174 -3.13890 D34 0.00542 -0.00007 0.00229 -0.00053 0.00177 0.00719 D35 1.11758 0.00107 -0.01322 0.02761 0.01433 1.13191 D36 -0.82904 -0.00049 -0.01720 0.02149 0.00435 -0.82469 D37 1.02352 0.00008 0.01074 -0.02421 -0.01346 1.01006 D38 -1.08646 0.00032 0.00953 -0.02669 -0.01717 -1.10362 D39 -1.00632 -0.00014 0.01287 -0.02160 -0.00873 -1.01504 D40 -3.11629 0.00010 0.01166 -0.02408 -0.01244 -3.12873 D41 0.23828 -0.00037 0.01513 -0.00818 0.00687 0.24515 D42 2.35659 0.00028 0.01072 -0.00491 0.00576 2.36236 D43 -1.93328 0.00066 0.01092 -0.00494 0.00590 -1.92738 Item Value Threshold Converged? Maximum Force 0.002884 0.000450 NO RMS Force 0.000830 0.000300 NO Maximum Displacement 0.044624 0.001800 NO RMS Displacement 0.009778 0.001200 NO Predicted change in Energy=-1.065087D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.908700 1.267308 0.217881 2 6 0 4.118586 2.279387 -0.365967 3 1 0 6.892738 0.717158 0.885019 4 6 0 6.281435 1.487006 0.418377 5 6 0 4.721414 3.485229 -0.757225 6 6 0 6.087634 3.690689 -0.566161 7 6 0 6.866533 2.691042 0.026483 8 1 0 4.117496 4.271236 -1.209770 9 1 0 6.546330 4.628558 -0.873611 10 1 0 7.931389 2.854936 0.186055 11 16 0 2.668121 0.289328 1.418339 12 8 0 1.983625 1.081020 0.111892 13 8 0 2.884558 1.174577 2.555805 14 6 0 4.292467 -0.017898 0.635776 15 1 0 4.136104 -0.677941 -0.236251 16 1 0 4.947399 -0.574760 1.333869 17 6 0 2.644151 2.124843 -0.611251 18 1 0 2.447253 1.854229 -1.670911 19 1 0 2.082033 3.048935 -0.360090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410482 0.000000 3 H 2.164289 3.420737 0.000000 4 C 1.404588 2.433306 1.088169 0.000000 5 C 2.430037 1.403759 3.882503 2.794388 0.000000 6 C 2.806667 2.430844 3.405290 2.421383 1.394732 7 C 2.428324 2.806188 2.152669 1.394856 2.417947 8 H 3.418738 2.163208 4.972079 3.883997 1.089642 9 H 3.895021 3.416175 4.302537 3.407163 2.156634 10 H 3.414414 3.895311 2.477386 2.155819 3.404554 11 S 2.723553 3.041041 4.279586 3.935784 4.377542 12 O 2.932917 2.494492 4.982922 4.327808 3.745808 13 O 3.093807 3.358598 4.366494 4.025541 4.437265 14 C 1.485306 2.512218 2.713639 2.503595 3.794251 15 H 2.141760 2.960223 3.286728 3.117367 4.236270 16 H 2.154099 3.423817 2.377996 2.620811 4.572445 17 C 2.559493 1.502666 4.719204 3.833641 2.487364 18 H 3.157646 2.162635 5.252432 4.381886 2.943941 19 H 3.390912 2.177104 5.489112 4.547593 2.704514 6 7 8 9 10 6 C 0.000000 7 C 1.399002 0.000000 8 H 2.152373 3.403313 0.000000 9 H 1.088360 2.160248 2.477886 0.000000 10 H 2.159570 1.089148 4.301164 2.487371 0.000000 11 S 5.215416 5.033106 4.986305 6.254796 5.983549 12 O 4.910501 5.142203 4.059271 5.862980 6.207107 13 O 5.131977 4.955125 5.028816 6.090933 5.823215 14 C 4.291956 3.786212 4.672614 5.380307 4.658022 15 H 4.796065 4.344458 5.044050 5.862965 5.202283 16 H 4.806693 4.007217 5.535568 5.874016 4.688762 17 C 3.783052 4.307643 2.671324 4.643751 5.396630 18 H 4.224385 4.807435 2.973935 5.013484 5.875839 19 H 4.061914 4.813415 2.521722 4.763283 5.877999 11 12 13 14 15 11 S 0.000000 12 O 1.673952 0.000000 13 O 1.457511 2.606366 0.000000 14 C 1.829015 2.610140 2.662840 0.000000 15 H 2.414177 2.801484 3.576838 1.104779 0.000000 16 H 2.439035 3.608156 2.967932 1.107413 1.770345 17 C 2.736590 1.431362 3.315275 2.977140 3.197209 18 H 3.470038 1.997796 4.303288 3.497210 3.364869 19 H 3.334927 2.026115 3.558048 3.909377 4.257246 16 17 18 19 16 H 0.000000 17 C 4.046764 0.000000 18 H 4.602109 1.111251 0.000000 19 H 4.920465 1.110407 1.810789 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 0.523250 -0.595867 -0.427757 2 6 0 0.645007 0.785988 -0.172584 3 1 0 1.543286 -2.504707 -0.429223 4 6 0 1.635686 -1.435112 -0.251628 5 6 0 1.883942 1.305437 0.234542 6 6 0 2.987068 0.467193 0.394973 7 6 0 2.860123 -0.905281 0.155381 8 1 0 1.985731 2.372087 0.432572 9 1 0 3.943868 0.879233 0.710068 10 1 0 3.718221 -1.562179 0.291010 11 16 0 -2.146411 -0.395429 0.072719 12 8 0 -1.809434 1.181227 -0.377522 13 8 0 -1.904208 -0.634458 1.489949 14 6 0 -0.777135 -1.166383 -0.863237 15 1 0 -0.945571 -0.978500 -1.938814 16 1 0 -0.803248 -2.265646 -0.731702 17 6 0 -0.496573 1.749785 -0.333507 18 1 0 -0.426365 2.285059 -1.304812 19 1 0 -0.532425 2.492809 0.490891 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0174104 0.7714147 0.6455358 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 344.0173740598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003104 0.000636 0.000024 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773650952382E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003009537 0.003162104 -0.000857461 2 6 0.001231436 -0.001872407 0.000464791 3 1 -0.000039193 -0.000236068 0.000019643 4 6 -0.000091454 0.000382235 -0.000400163 5 6 -0.000612345 0.000134404 0.000405926 6 6 0.000445416 0.000006445 -0.000165999 7 6 0.000735593 0.000251464 0.000019791 8 1 -0.000000281 0.000095543 0.000042117 9 1 -0.000039736 0.000064663 0.000058196 10 1 0.000015845 -0.000040681 -0.000036056 11 16 0.000206666 0.000082070 -0.002272225 12 8 -0.001530155 -0.000148091 -0.000132026 13 8 0.000288561 0.001108212 0.001505916 14 6 0.002942452 -0.000986249 0.002168445 15 1 -0.000414510 -0.000920781 -0.000892050 16 1 -0.001276056 -0.000237672 -0.000246623 17 6 0.000433028 -0.001240829 0.000383181 18 1 -0.000014248 0.000202478 -0.000601331 19 1 0.000728518 0.000193159 0.000535929 ------------------------------------------------------------------- Cartesian Forces: Max 0.003162104 RMS 0.001017498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002456070 RMS 0.000553644 Search for a local minimum. Step number 41 out of a maximum of 109 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 37 38 39 40 41 DE= -1.42D-04 DEPred=-1.07D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 5.66D-02 DXNew= 2.0182D+00 1.6983D-01 Trust test= 1.34D+00 RLast= 5.66D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 1 0 -1 1 0 0 -1 0 0 0 1 0 0 -1 0 0 1 0 1 1 ITU= 0 Eigenvalues --- 0.00501 0.00824 0.00997 0.01188 0.01325 Eigenvalues --- 0.02233 0.02476 0.02543 0.02644 0.02752 Eigenvalues --- 0.03179 0.03963 0.05277 0.05706 0.08261 Eigenvalues --- 0.09624 0.09823 0.10480 0.10805 0.11009 Eigenvalues --- 0.11257 0.11343 0.11848 0.15475 0.15703 Eigenvalues --- 0.16693 0.17912 0.19018 0.20073 0.22274 Eigenvalues --- 0.24492 0.25490 0.25848 0.26312 0.27211 Eigenvalues --- 0.27623 0.28638 0.33100 0.37577 0.39144 Eigenvalues --- 0.42424 0.46504 0.51466 0.54700 0.58006 Eigenvalues --- 0.59477 0.62172 0.69138 0.73187 0.88153 Eigenvalues --- 1.59683 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 RFO step: Lambda=-4.98443306D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.51645 -0.51645 Iteration 1 RMS(Cart)= 0.00585867 RMS(Int)= 0.00002716 Iteration 2 RMS(Cart)= 0.00002518 RMS(Int)= 0.00001710 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66543 -0.00246 -0.00008 -0.00232 -0.00242 2.66301 R2 2.65429 0.00049 0.00045 0.00134 0.00179 2.65608 R3 2.80682 0.00105 0.00100 0.00075 0.00174 2.80857 R4 2.65272 0.00031 -0.00025 0.00116 0.00090 2.65363 R5 2.83963 -0.00037 0.00004 -0.00015 -0.00012 2.83951 R6 2.05634 0.00015 0.00002 0.00041 0.00043 2.05677 R7 2.63590 0.00027 0.00010 -0.00043 -0.00033 2.63557 R8 2.63566 0.00051 0.00014 0.00006 0.00020 2.63586 R9 2.05913 0.00005 -0.00014 0.00004 -0.00010 2.05902 R10 2.64373 -0.00012 -0.00017 0.00072 0.00056 2.64429 R11 2.05670 0.00002 -0.00012 0.00008 -0.00005 2.05666 R12 2.05819 0.00000 -0.00006 -0.00018 -0.00024 2.05795 R13 3.16331 -0.00008 0.00031 -0.00175 -0.00144 3.16187 R14 2.75430 0.00189 -0.00222 0.00213 -0.00010 2.75420 R15 3.45634 0.00012 0.00120 0.00022 0.00144 3.45778 R16 2.70488 -0.00013 0.00012 -0.00008 0.00003 2.70492 R17 2.08773 0.00131 0.00141 0.00199 0.00339 2.09112 R18 2.09271 -0.00079 -0.00110 -0.00095 -0.00204 2.09066 R19 2.09996 0.00053 0.00063 0.00074 0.00137 2.10133 R20 2.09836 -0.00009 0.00036 -0.00004 0.00032 2.09868 A1 2.08785 -0.00006 -0.00142 0.00026 -0.00116 2.08670 A2 2.10009 0.00051 0.00241 0.00068 0.00308 2.10317 A3 2.09515 -0.00045 -0.00100 -0.00093 -0.00191 2.09324 A4 2.08425 0.00018 0.00099 -0.00039 0.00059 2.08484 A5 2.14530 0.00038 0.00196 0.00027 0.00219 2.14749 A6 2.05355 -0.00056 -0.00290 0.00017 -0.00271 2.05084 A7 2.09392 -0.00045 -0.00012 -0.00166 -0.00177 2.09215 A8 2.10002 0.00055 0.00078 0.00091 0.00168 2.10171 A9 2.08923 -0.00010 -0.00066 0.00074 0.00009 2.08932 A10 2.10484 0.00022 0.00004 0.00021 0.00024 2.10508 A11 2.09138 -0.00006 0.00029 0.00013 0.00043 2.09181 A12 2.08695 -0.00016 -0.00033 -0.00033 -0.00066 2.08629 A13 2.09225 -0.00026 -0.00046 0.00048 0.00002 2.09227 A14 2.09565 0.00009 0.00012 -0.00033 -0.00021 2.09544 A15 2.09528 0.00017 0.00034 -0.00016 0.00018 2.09546 A16 2.09702 -0.00063 0.00006 -0.00138 -0.00133 2.09569 A17 2.09306 0.00029 -0.00024 0.00082 0.00058 2.09364 A18 2.09310 0.00034 0.00018 0.00056 0.00074 2.09384 A19 1.96335 -0.00007 -0.00530 0.00535 0.00003 1.96338 A20 1.67968 0.00124 0.00597 0.00063 0.00658 1.68626 A21 1.87974 -0.00022 0.00329 -0.00142 0.00188 1.88162 A22 2.15376 -0.00181 -0.00259 -0.00428 -0.00687 2.14688 A23 1.92143 -0.00140 -0.00114 -0.00415 -0.00531 1.91612 A24 1.94668 0.00120 0.00470 0.00307 0.00778 1.95446 A25 1.88849 0.00028 -0.00153 0.00158 0.00004 1.88853 A26 1.85548 -0.00066 -0.00515 -0.00025 -0.00541 1.85007 A27 2.03234 0.00081 0.00171 -0.00005 0.00163 2.03397 A28 1.93324 -0.00006 0.00149 0.00139 0.00290 1.93614 A29 1.95434 -0.00111 -0.00205 -0.00324 -0.00529 1.94904 A30 1.79508 0.00015 -0.00475 0.00171 -0.00305 1.79203 A31 1.83279 -0.00003 0.00258 0.00027 0.00290 1.83569 A32 1.90567 0.00036 0.00089 0.00028 0.00118 1.90685 A33 3.80217 0.00054 -0.00045 0.00282 0.00237 3.80453 A34 3.74397 -0.00038 -0.00668 0.00133 -0.00537 3.73860 A35 4.17538 -0.00074 -0.00301 -0.00398 -0.00699 4.16839 A36 4.22409 -0.00004 0.00358 0.00176 0.00531 4.22940 D1 0.01697 -0.00022 0.00070 -0.00811 -0.00743 0.00954 D2 -3.13902 0.00001 0.00398 -0.00396 0.00003 -3.13899 D3 -3.13856 -0.00018 0.00076 -0.00744 -0.00671 3.13792 D4 -0.01136 0.00005 0.00405 -0.00329 0.00075 -0.01062 D5 3.12200 0.00010 -0.00090 0.00346 0.00256 3.12456 D6 -0.01544 0.00006 -0.00034 0.00285 0.00252 -0.01291 D7 -0.00570 0.00005 -0.00100 0.00278 0.00181 -0.00389 D8 3.14005 0.00001 -0.00043 0.00217 0.00177 -3.14137 D9 -0.71077 0.00036 0.00555 0.00097 0.00650 -0.70428 D10 -2.84433 0.00025 0.00320 0.00442 0.00765 -2.83667 D11 2.41683 0.00040 0.00561 0.00165 0.00722 2.42405 D12 0.28327 0.00029 0.00326 0.00510 0.00838 0.29165 D13 -0.00656 0.00023 -0.00015 0.00815 0.00801 0.00145 D14 3.14061 0.00017 -0.00087 0.00614 0.00527 -3.13730 D15 -3.13451 0.00002 -0.00332 0.00422 0.00092 -3.13358 D16 0.01266 -0.00005 -0.00404 0.00221 -0.00181 0.01085 D17 0.30958 0.00021 -0.00837 0.00104 -0.00736 0.30222 D18 -1.73274 -0.00049 -0.00445 -0.00220 -0.00666 -1.73941 D19 2.41864 -0.00013 -0.00523 -0.00128 -0.00653 2.41211 D20 -2.84617 0.00043 -0.00509 0.00512 -0.00002 -2.84618 D21 1.39469 -0.00026 -0.00117 0.00187 0.00068 1.39537 D22 -0.73711 0.00010 -0.00195 0.00279 0.00081 -0.73630 D23 0.00332 0.00008 -0.00057 0.00247 0.00190 0.00522 D24 3.14041 0.00003 -0.00059 0.00176 0.00117 3.14159 D25 -3.13413 0.00004 -0.00001 0.00187 0.00187 -3.13226 D26 0.00296 -0.00001 -0.00003 0.00116 0.00114 0.00411 D27 -0.00557 -0.00010 -0.00078 -0.00286 -0.00363 -0.00920 D28 3.14057 -0.00005 -0.00054 -0.00155 -0.00209 3.13848 D29 3.13046 -0.00004 -0.00005 -0.00086 -0.00090 3.12956 D30 -0.00659 0.00002 0.00019 0.00045 0.00064 -0.00595 D31 0.00724 -0.00006 0.00114 -0.00250 -0.00137 0.00586 D32 -3.12986 -0.00001 0.00115 -0.00180 -0.00064 -3.13051 D33 -3.13890 -0.00012 0.00090 -0.00381 -0.00291 3.14137 D34 0.00719 -0.00007 0.00091 -0.00310 -0.00218 0.00500 D35 1.13191 0.00020 0.00740 -0.00831 -0.00093 1.13098 D36 -0.82469 -0.00014 0.00225 -0.00856 -0.00629 -0.83099 D37 1.01006 0.00020 -0.00695 0.00522 -0.00170 1.00836 D38 -1.10362 0.00040 -0.00887 0.00436 -0.00448 -1.10811 D39 -1.01504 -0.00017 -0.00451 -0.00045 -0.00497 -1.02001 D40 -3.12873 0.00003 -0.00642 -0.00131 -0.00775 -3.13648 D41 0.24515 -0.00033 0.00355 0.00533 0.00885 0.25401 D42 2.36236 0.00016 0.00298 0.00827 0.01121 2.37357 D43 -1.92738 0.00060 0.00304 0.00936 0.01237 -1.91501 Item Value Threshold Converged? Maximum Force 0.002456 0.000450 NO RMS Force 0.000554 0.000300 NO Maximum Displacement 0.023152 0.001800 NO RMS Displacement 0.005857 0.001200 NO Predicted change in Energy=-5.240421D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.908796 1.266204 0.217172 2 6 0 4.119231 2.276544 -0.367339 3 1 0 6.894127 0.716649 0.880811 4 6 0 6.282620 1.487328 0.415280 5 6 0 4.720012 3.485504 -0.753811 6 6 0 6.086651 3.691545 -0.565612 7 6 0 6.867828 2.691117 0.023404 8 1 0 4.114942 4.272653 -1.202687 9 1 0 6.543499 4.630914 -0.871143 10 1 0 7.933008 2.854464 0.180487 11 16 0 2.667982 0.292856 1.412746 12 8 0 1.981288 1.078735 0.104922 13 8 0 2.877937 1.180675 2.549358 14 6 0 4.296302 -0.020522 0.639148 15 1 0 4.143708 -0.690192 -0.228473 16 1 0 4.943973 -0.576277 1.343158 17 6 0 2.644422 2.125214 -0.612004 18 1 0 2.442886 1.859877 -1.672885 19 1 0 2.088752 3.051595 -0.354274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409203 0.000000 3 H 2.164247 3.419240 0.000000 4 C 1.405537 2.432202 1.088397 0.000000 5 C 2.429762 1.404238 3.881407 2.793066 0.000000 6 C 2.807556 2.431518 3.405021 2.420563 1.394837 7 C 2.430171 2.807015 2.152757 1.394684 2.418310 8 H 3.418324 2.163857 4.970916 3.882612 1.089589 9 H 3.895890 3.416717 4.302762 3.406622 2.156579 10 H 3.416105 3.896024 2.477899 2.155915 3.405065 11 S 2.719936 3.034772 4.280521 3.935392 4.370103 12 O 2.935651 2.495711 4.986892 4.331827 3.745740 13 O 3.093670 3.353932 4.373689 4.029912 4.429041 14 C 1.486229 2.514137 2.711184 2.503835 3.796325 15 H 2.147428 2.970085 3.282456 3.119448 4.247887 16 H 2.159587 3.427037 2.385062 2.628954 4.576625 17 C 2.559848 1.502605 4.719379 3.833887 2.485674 18 H 3.163143 2.165223 5.257554 4.386659 2.944939 19 H 3.386269 2.173412 5.483524 4.541769 2.696560 6 7 8 9 10 6 C 0.000000 7 C 1.399297 0.000000 8 H 2.152019 3.403371 0.000000 9 H 1.088336 2.160605 2.477128 0.000000 10 H 2.160186 1.089021 4.301402 2.488460 0.000000 11 S 5.210785 5.031961 4.977245 6.249363 5.983377 12 O 4.912270 5.146328 4.057515 5.863826 6.211433 13 O 5.128679 4.957934 5.016807 6.086077 5.828111 14 C 4.293744 3.787462 4.675104 5.382075 4.658492 15 H 4.805030 4.349428 5.057643 5.872495 5.204867 16 H 4.812839 4.014826 5.539020 5.880174 4.696395 17 C 3.782127 4.308264 2.668863 4.642035 5.397128 18 H 4.225882 4.811285 2.972935 5.013628 5.879254 19 H 4.054305 4.807509 2.513211 4.754595 5.871981 11 12 13 14 15 11 S 0.000000 12 O 1.673188 0.000000 13 O 1.457460 2.605694 0.000000 14 C 1.829778 2.617834 2.665247 0.000000 15 H 2.416144 2.813594 3.580317 1.106575 0.000000 16 H 2.437287 3.612450 2.968216 1.106332 1.767321 17 C 2.730879 1.431379 3.307702 2.982997 3.212703 18 H 3.468046 1.995959 4.298595 3.509493 3.388505 19 H 3.326937 2.028445 3.543195 3.911275 4.270789 16 17 18 19 16 H 0.000000 17 C 4.050758 0.000000 18 H 4.613761 1.111975 0.000000 19 H 4.918843 1.110575 1.812275 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 0.523158 -0.598188 -0.426413 2 6 0 0.642203 0.783627 -0.176876 3 1 0 1.549290 -2.503711 -0.425478 4 6 0 1.639680 -1.433434 -0.249566 5 6 0 1.878792 1.307057 0.233920 6 6 0 2.985192 0.472938 0.394227 7 6 0 2.863295 -0.900378 0.155109 8 1 0 1.977134 2.373870 0.432521 9 1 0 3.940084 0.888647 0.710203 10 1 0 3.723518 -1.554469 0.289825 11 16 0 -2.142662 -0.395932 0.074134 12 8 0 -1.813186 1.178847 -0.385295 13 8 0 -1.902625 -0.624523 1.493401 14 6 0 -0.775692 -1.177745 -0.857665 15 1 0 -0.948725 -1.003434 -1.936639 16 1 0 -0.806768 -2.274673 -0.717121 17 6 0 -0.500081 1.746566 -0.337364 18 1 0 -0.431819 2.285777 -1.307457 19 1 0 -0.532911 2.485647 0.490923 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0170961 0.7717292 0.6459472 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 344.0049959900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001905 -0.000088 -0.000642 Ang= 0.23 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) = -0.774349996931E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001659581 0.001695609 -0.000650878 2 6 0.000665996 -0.001337334 0.000606222 3 1 -0.000053710 -0.000142144 -0.000012973 4 6 -0.000298523 0.000067401 -0.000309360 5 6 0.000032055 -0.000021821 0.000083420 6 6 0.000113338 0.000024504 -0.000061714 7 6 0.000300939 0.000074199 0.000032390 8 1 -0.000053596 0.000067302 0.000036275 9 1 -0.000011712 0.000045874 0.000038560 10 1 0.000020955 -0.000017122 -0.000039124 11 16 -0.000486856 -0.001286931 -0.001422228 12 8 -0.000588430 0.000184641 -0.000148885 13 8 0.000548101 0.001309097 0.001398564 14 6 0.001738551 -0.000310359 0.001071068 15 1 -0.000263844 0.000066983 -0.000407558 16 1 -0.000643821 0.000153277 -0.000045683 17 6 0.000023066 -0.001060290 -0.000288083 18 1 0.000267725 0.000504373 -0.000346141 19 1 0.000349347 -0.000017258 0.000466129 ------------------------------------------------------------------- Cartesian Forces: Max 0.001738551 RMS 0.000651998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001967081 RMS 0.000349189 Search for a local minimum. Step number 42 out of a maximum of 109 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 37 38 39 40 41 42 DE= -6.99D-05 DEPred=-5.24D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 3.98D-02 DXNew= 2.0182D+00 1.1942D-01 Trust test= 1.33D+00 RLast= 3.98D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 1 0 -1 1 0 0 -1 0 0 0 1 0 0 -1 0 0 1 0 1 ITU= 1 0 Eigenvalues --- 0.00503 0.00835 0.00996 0.01157 0.01230 Eigenvalues --- 0.02174 0.02473 0.02543 0.02665 0.02758 Eigenvalues --- 0.03184 0.03975 0.05215 0.05512 0.08068 Eigenvalues --- 0.09530 0.09987 0.10197 0.10771 0.11009 Eigenvalues --- 0.11270 0.11350 0.11760 0.15356 0.15754 Eigenvalues --- 0.16685 0.17950 0.19184 0.19717 0.22313 Eigenvalues --- 0.24365 0.25470 0.25791 0.26248 0.27178 Eigenvalues --- 0.27625 0.28816 0.31714 0.37120 0.37990 Eigenvalues --- 0.42845 0.46810 0.51276 0.54016 0.57971 Eigenvalues --- 0.59430 0.62176 0.67749 0.70191 0.86108 Eigenvalues --- 1.60173 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 RFO step: Lambda=-1.98851208D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.71783 -0.92555 0.20773 Iteration 1 RMS(Cart)= 0.00527221 RMS(Int)= 0.00001777 Iteration 2 RMS(Cart)= 0.00001946 RMS(Int)= 0.00000690 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66301 -0.00186 -0.00170 -0.00172 -0.00342 2.65958 R2 2.65608 -0.00009 0.00111 0.00031 0.00141 2.65749 R3 2.80857 -0.00003 0.00085 -0.00050 0.00036 2.80892 R4 2.65363 0.00023 0.00075 0.00056 0.00131 2.65493 R5 2.83951 -0.00029 -0.00010 0.00069 0.00059 2.84010 R6 2.05677 0.00006 0.00030 -0.00002 0.00028 2.05705 R7 2.63557 0.00006 -0.00028 -0.00015 -0.00042 2.63515 R8 2.63586 0.00012 0.00009 -0.00043 -0.00034 2.63552 R9 2.05902 0.00006 -0.00001 0.00018 0.00016 2.05919 R10 2.64429 -0.00012 0.00047 0.00042 0.00089 2.64518 R11 2.05666 0.00002 0.00002 -0.00008 -0.00006 2.05660 R12 2.05795 0.00001 -0.00015 0.00002 -0.00013 2.05782 R13 3.16187 0.00027 -0.00116 0.00204 0.00088 3.16275 R14 2.75420 0.00197 0.00082 0.00136 0.00219 2.75639 R15 3.45778 0.00010 0.00055 0.00025 0.00081 3.45859 R16 2.70492 0.00000 -0.00002 -0.00085 -0.00088 2.70404 R17 2.09112 0.00032 0.00187 0.00096 0.00283 2.09396 R18 2.09066 -0.00048 -0.00103 -0.00070 -0.00173 2.08894 R19 2.10133 0.00016 0.00073 -0.00067 0.00006 2.10139 R20 2.09868 -0.00008 0.00008 0.00043 0.00052 2.09920 A1 2.08670 0.00015 -0.00026 -0.00025 -0.00052 2.08618 A2 2.10317 0.00032 0.00124 0.00121 0.00245 2.10563 A3 2.09324 -0.00046 -0.00097 -0.00093 -0.00190 2.09134 A4 2.08484 0.00002 0.00002 0.00030 0.00031 2.08515 A5 2.14749 0.00018 0.00078 0.00113 0.00192 2.14942 A6 2.05084 -0.00020 -0.00078 -0.00143 -0.00222 2.04862 A7 2.09215 -0.00027 -0.00122 -0.00020 -0.00142 2.09073 A8 2.10171 0.00028 0.00090 0.00018 0.00107 2.10278 A9 2.08932 -0.00001 0.00033 0.00002 0.00035 2.08967 A10 2.10508 0.00015 0.00016 0.00040 0.00055 2.10563 A11 2.09181 -0.00008 0.00019 -0.00083 -0.00064 2.09117 A12 2.08629 -0.00007 -0.00034 0.00043 0.00009 2.08638 A13 2.09227 -0.00023 0.00020 -0.00078 -0.00059 2.09169 A14 2.09544 0.00010 -0.00020 0.00059 0.00039 2.09583 A15 2.09546 0.00013 0.00000 0.00020 0.00019 2.09565 A16 2.09569 -0.00037 -0.00098 0.00020 -0.00078 2.09491 A17 2.09364 0.00019 0.00051 -0.00002 0.00050 2.09414 A18 2.09384 0.00019 0.00046 -0.00018 0.00028 2.09412 A19 1.96338 -0.00001 0.00215 -0.00332 -0.00115 1.96222 A20 1.68626 0.00019 0.00232 0.00211 0.00443 1.69068 A21 1.88162 -0.00052 0.00003 -0.00145 -0.00144 1.88018 A22 2.14688 -0.00073 -0.00389 -0.00020 -0.00409 2.14279 A23 1.91612 -0.00027 -0.00335 0.00144 -0.00191 1.91421 A24 1.95446 0.00039 0.00369 0.00066 0.00435 1.95881 A25 1.88853 -0.00003 0.00064 -0.00251 -0.00186 1.88667 A26 1.85007 0.00000 -0.00181 0.00256 0.00074 1.85081 A27 2.03397 0.00036 0.00048 0.00060 0.00108 2.03504 A28 1.93614 -0.00030 0.00148 0.00010 0.00158 1.93772 A29 1.94904 -0.00053 -0.00298 -0.00250 -0.00547 1.94357 A30 1.79203 0.00048 -0.00028 0.00239 0.00210 1.79413 A31 1.83569 -0.00013 0.00104 -0.00039 0.00065 1.83634 A32 1.90685 0.00022 0.00049 0.00013 0.00062 1.90747 A33 3.80453 0.00039 0.00188 0.00322 0.00509 3.80962 A34 3.73860 -0.00003 -0.00117 0.00005 -0.00112 3.73749 A35 4.16839 -0.00015 -0.00380 0.00050 -0.00332 4.16507 A36 4.22940 0.00005 0.00237 0.00014 0.00252 4.23192 D1 0.00954 -0.00018 -0.00561 -0.00223 -0.00784 0.00170 D2 -3.13899 -0.00012 -0.00158 -0.00248 -0.00405 3.14014 D3 3.13792 -0.00018 -0.00512 0.00058 -0.00455 3.13337 D4 -0.01062 -0.00012 -0.00109 0.00034 -0.00076 -0.01137 D5 3.12456 0.00008 0.00220 0.00282 0.00502 3.12958 D6 -0.01291 0.00009 0.00195 0.00383 0.00578 -0.00713 D7 -0.00389 0.00007 0.00170 0.00001 0.00172 -0.00217 D8 -3.14137 0.00008 0.00144 0.00102 0.00248 -3.13889 D9 -0.70428 0.00016 0.00243 0.00427 0.00670 -0.69758 D10 -2.83667 0.00012 0.00421 0.00306 0.00727 -2.82940 D11 2.42405 0.00016 0.00293 0.00710 0.01002 2.43407 D12 0.29165 0.00012 0.00470 0.00589 0.01059 0.30224 D13 0.00145 0.00014 0.00581 -0.00127 0.00454 0.00599 D14 -3.13730 0.00010 0.00414 0.00004 0.00418 -3.13313 D15 -3.13358 0.00009 0.00200 -0.00105 0.00096 -3.13263 D16 0.01085 0.00005 0.00032 0.00026 0.00059 0.01144 D17 0.30222 0.00016 -0.00192 -0.00335 -0.00529 0.29694 D18 -1.73941 -0.00048 -0.00300 -0.00698 -0.00998 -1.74939 D19 2.41211 -0.00017 -0.00259 -0.00547 -0.00806 2.40405 D20 -2.84618 0.00022 0.00204 -0.00359 -0.00156 -2.84775 D21 1.39537 -0.00042 0.00096 -0.00721 -0.00626 1.38911 D22 -0.73630 -0.00012 0.00137 -0.00570 -0.00434 -0.74064 D23 0.00522 0.00003 0.00160 -0.00192 -0.00032 0.00490 D24 3.14159 0.00000 0.00108 -0.00128 -0.00020 3.14138 D25 -3.13226 0.00004 0.00135 -0.00091 0.00044 -3.13182 D26 0.00411 0.00001 0.00083 -0.00028 0.00056 0.00467 D27 -0.00920 -0.00001 -0.00229 0.00321 0.00092 -0.00828 D28 3.13848 -0.00002 -0.00129 0.00214 0.00085 3.13933 D29 3.12956 0.00002 -0.00062 0.00190 0.00129 3.13085 D30 -0.00595 0.00001 0.00038 0.00083 0.00122 -0.00473 D31 0.00586 -0.00007 -0.00144 -0.00161 -0.00306 0.00281 D32 -3.13051 -0.00004 -0.00093 -0.00225 -0.00317 -3.13368 D33 3.14137 -0.00007 -0.00245 -0.00054 -0.00299 3.13839 D34 0.00500 -0.00003 -0.00193 -0.00117 -0.00311 0.00190 D35 1.13098 -0.00027 -0.00364 0.00167 -0.00195 1.12903 D36 -0.83099 0.00022 -0.00542 0.00324 -0.00219 -0.83317 D37 1.00836 -0.00008 0.00157 -0.00554 -0.00396 1.00440 D38 -1.10811 0.00018 0.00035 -0.00233 -0.00197 -1.11008 D39 -1.02001 0.00000 -0.00175 -0.00239 -0.00413 -1.02415 D40 -3.13648 0.00026 -0.00298 0.00082 -0.00214 -3.13862 D41 0.25401 -0.00018 0.00493 0.00082 0.00574 0.25974 D42 2.37357 -0.00001 0.00685 0.00302 0.00987 2.38344 D43 -1.91501 0.00037 0.00765 0.00398 0.01163 -1.90339 Item Value Threshold Converged? Maximum Force 0.001967 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.020470 0.001800 NO RMS Displacement 0.005271 0.001200 NO Predicted change in Energy=-2.273606D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.908455 1.266012 0.218205 2 6 0 4.119749 2.273896 -0.367340 3 1 0 6.895624 0.714530 0.874456 4 6 0 6.283754 1.486803 0.411704 5 6 0 4.719301 3.484968 -0.751621 6 6 0 6.085698 3.692499 -0.564628 7 6 0 6.868833 2.690554 0.020312 8 1 0 4.112485 4.272183 -1.198229 9 1 0 6.541045 4.633384 -0.867613 10 1 0 7.934550 2.853043 0.174143 11 16 0 2.666122 0.292864 1.408148 12 8 0 1.979494 1.076079 0.098096 13 8 0 2.871438 1.184194 2.544345 14 6 0 4.299265 -0.021225 0.644049 15 1 0 4.149962 -0.695744 -0.222301 16 1 0 4.941902 -0.573449 1.353990 17 6 0 2.644675 2.124332 -0.613394 18 1 0 2.441491 1.868074 -1.676223 19 1 0 2.094121 3.051885 -0.347840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407392 0.000000 3 H 2.164172 3.417480 0.000000 4 C 1.406285 2.430914 1.088545 0.000000 5 C 2.429014 1.404930 3.880185 2.791684 0.000000 6 C 2.808303 2.432347 3.405180 2.420237 1.394659 7 C 2.431370 2.807373 2.152894 1.394461 2.418152 8 H 3.417150 2.164157 4.969787 3.881319 1.089675 9 H 3.896607 3.417621 4.303249 3.406439 2.156633 10 H 3.417288 3.896322 2.478517 2.155963 3.405025 11 S 2.718646 3.031481 4.283843 3.937721 4.366884 12 O 2.937569 2.496415 4.990169 4.335170 3.745839 13 O 3.093066 3.350170 4.382144 4.035297 4.423974 14 C 1.486418 2.514502 2.708414 2.503264 3.797067 15 H 2.148917 2.973333 3.275730 3.117457 4.252373 16 H 2.162116 3.427286 2.388697 2.633079 4.577543 17 C 2.559877 1.502915 4.719302 3.834079 2.484857 18 H 3.168161 2.166660 5.260792 4.389509 2.942389 19 H 3.380862 2.169981 5.478291 4.536454 2.691129 6 7 8 9 10 6 C 0.000000 7 C 1.399768 0.000000 8 H 2.151988 3.403505 0.000000 9 H 1.088304 2.161122 2.477434 0.000000 10 H 2.160724 1.088954 4.301807 2.489323 0.000000 11 S 5.209881 5.033665 4.971936 6.247738 5.986119 12 O 4.913834 5.149584 4.055267 5.864705 6.214988 13 O 5.127258 4.961756 5.008266 6.083123 5.834211 14 C 4.294647 3.787542 4.675706 5.382945 4.658061 15 H 4.808424 4.349498 5.063016 5.876505 5.203284 16 H 4.815359 4.018143 5.539125 5.882507 4.699875 17 C 3.781820 4.308793 2.666414 4.641301 5.397593 18 H 4.224264 4.812074 2.966553 5.010702 5.879432 19 H 4.048465 4.802497 2.507206 4.748310 5.867080 11 12 13 14 15 11 S 0.000000 12 O 1.673655 0.000000 13 O 1.458619 2.606029 0.000000 14 C 1.830205 2.623638 2.665117 0.000000 15 H 2.416089 2.820095 3.580938 1.108074 0.000000 16 H 2.435694 3.615809 2.965311 1.105418 1.768282 17 C 2.727887 1.430915 3.302513 2.987013 3.220507 18 H 3.470603 1.997224 4.297178 3.521993 3.406746 19 H 3.320071 2.028745 3.529479 3.910308 4.276325 16 17 18 19 16 H 0.000000 17 C 4.052885 0.000000 18 H 4.625503 1.112006 0.000000 19 H 4.914176 1.110848 1.812919 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 0.523185 -0.599916 -0.423517 2 6 0 0.640190 0.781113 -0.178934 3 1 0 1.554874 -2.502348 -0.426734 4 6 0 1.643486 -1.431972 -0.249607 5 6 0 1.875661 1.307782 0.233449 6 6 0 2.984287 0.477115 0.394743 7 6 0 2.866278 -0.896715 0.153881 8 1 0 1.970537 2.375001 0.432028 9 1 0 3.937518 0.895148 0.712558 10 1 0 3.728541 -1.548482 0.286257 11 16 0 -2.141817 -0.396352 0.073841 12 8 0 -1.815304 1.177663 -0.391976 13 8 0 -1.902407 -0.616939 1.495668 14 6 0 -0.774100 -1.186431 -0.850701 15 1 0 -0.948313 -1.019805 -1.932235 16 1 0 -0.807699 -2.281143 -0.700945 17 6 0 -0.502290 1.744116 -0.340547 18 1 0 -0.431070 2.288949 -1.307315 19 1 0 -0.533818 2.477964 0.492794 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0177084 0.7715736 0.6459245 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 343.9923892166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001359 0.000023 -0.000434 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774696616232E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000365865 0.000559728 -0.000458750 2 6 0.000007139 -0.000493626 0.000269962 3 1 -0.000044413 -0.000054543 -0.000017005 4 6 -0.000272689 0.000048662 -0.000112378 5 6 0.000210705 -0.000037840 -0.000016471 6 6 -0.000075493 -0.000149052 -0.000029273 7 6 0.000031740 -0.000054921 0.000011668 8 1 -0.000008172 0.000036873 0.000026814 9 1 -0.000002507 0.000015790 0.000016032 10 1 0.000008788 0.000002543 -0.000018761 11 16 -0.000578142 -0.001025635 -0.000360600 12 8 -0.000001662 -0.000101963 -0.000134747 13 8 0.000379858 0.000785634 0.000646291 14 6 0.000519258 -0.000192678 0.000085489 15 1 -0.000001739 0.000491296 0.000101552 16 1 -0.000225829 0.000203021 0.000038599 17 6 0.000079825 -0.000340406 -0.000221013 18 1 0.000313419 0.000390335 -0.000141197 19 1 0.000025779 -0.000083218 0.000313790 ------------------------------------------------------------------- Cartesian Forces: Max 0.001025635 RMS 0.000298594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001036984 RMS 0.000199313 Search for a local minimum. Step number 43 out of a maximum of 109 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 37 38 39 40 41 42 43 DE= -3.47D-05 DEPred=-2.27D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 3.66D-02 DXNew= 2.0182D+00 1.0972D-01 Trust test= 1.52D+00 RLast= 3.66D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 1 0 -1 1 0 0 -1 0 0 0 1 0 0 -1 0 0 1 0 ITU= 1 1 0 Eigenvalues --- 0.00499 0.00855 0.00942 0.01009 0.01202 Eigenvalues --- 0.02154 0.02464 0.02536 0.02662 0.02833 Eigenvalues --- 0.03183 0.03997 0.05090 0.05543 0.07431 Eigenvalues --- 0.09548 0.09905 0.10404 0.11009 0.11036 Eigenvalues --- 0.11301 0.11348 0.11603 0.14685 0.15760 Eigenvalues --- 0.16725 0.18023 0.19149 0.20893 0.22813 Eigenvalues --- 0.24082 0.25337 0.25705 0.26166 0.27131 Eigenvalues --- 0.27629 0.28047 0.32019 0.36188 0.37769 Eigenvalues --- 0.44612 0.47670 0.51608 0.53077 0.57522 Eigenvalues --- 0.59359 0.61937 0.64601 0.70409 0.82501 Eigenvalues --- 1.60163 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 RFO step: Lambda=-7.41979493D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55188 -0.44911 -0.26118 0.15841 Iteration 1 RMS(Cart)= 0.00497013 RMS(Int)= 0.00002403 Iteration 2 RMS(Cart)= 0.00002477 RMS(Int)= 0.00000637 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65958 -0.00084 -0.00211 0.00037 -0.00174 2.65785 R2 2.65749 -0.00030 0.00083 -0.00006 0.00076 2.65826 R3 2.80892 -0.00025 0.00007 0.00028 0.00035 2.80928 R4 2.65493 0.00006 0.00089 0.00012 0.00102 2.65595 R5 2.84010 -0.00032 0.00030 -0.00001 0.00029 2.84039 R6 2.05705 0.00001 0.00019 0.00004 0.00024 2.05729 R7 2.63515 -0.00015 -0.00030 -0.00021 -0.00051 2.63464 R8 2.63552 -0.00010 -0.00021 0.00003 -0.00018 2.63535 R9 2.05919 0.00002 0.00012 -0.00007 0.00005 2.05924 R10 2.64518 -0.00012 0.00060 -0.00010 0.00050 2.64568 R11 2.05660 0.00001 0.00000 0.00008 0.00008 2.05668 R12 2.05782 0.00001 -0.00008 -0.00008 -0.00015 2.05767 R13 3.16275 0.00017 0.00024 0.00093 0.00117 3.16392 R14 2.75639 0.00104 0.00188 0.00009 0.00197 2.75836 R15 3.45859 0.00008 0.00022 0.00072 0.00094 3.45953 R16 2.70404 0.00019 -0.00052 -0.00013 -0.00065 2.70338 R17 2.09396 -0.00038 0.00148 -0.00031 0.00117 2.09513 R18 2.08894 -0.00021 -0.00083 -0.00025 -0.00107 2.08786 R19 2.10139 -0.00001 -0.00002 0.00014 0.00012 2.10151 R20 2.09920 -0.00001 0.00021 -0.00007 0.00014 2.09933 A1 2.08618 0.00019 0.00003 0.00072 0.00074 2.08692 A2 2.10563 0.00013 0.00093 -0.00021 0.00073 2.10635 A3 2.09134 -0.00032 -0.00094 -0.00052 -0.00146 2.08988 A4 2.08515 -0.00009 -0.00007 -0.00091 -0.00098 2.08416 A5 2.14942 -0.00003 0.00068 0.00120 0.00188 2.15130 A6 2.04862 0.00012 -0.00061 -0.00029 -0.00089 2.04773 A7 2.09073 -0.00011 -0.00093 -0.00032 -0.00125 2.08948 A8 2.10278 0.00008 0.00052 0.00003 0.00055 2.10333 A9 2.08967 0.00003 0.00040 0.00029 0.00070 2.09037 A10 2.10563 0.00002 0.00031 0.00005 0.00036 2.10599 A11 2.09117 0.00000 -0.00040 0.00034 -0.00006 2.09111 A12 2.08638 -0.00002 0.00009 -0.00038 -0.00029 2.08609 A13 2.09169 -0.00003 -0.00018 0.00070 0.00051 2.09220 A14 2.09583 0.00001 0.00016 -0.00044 -0.00028 2.09555 A15 2.09565 0.00002 0.00002 -0.00026 -0.00024 2.09541 A16 2.09491 -0.00017 -0.00058 -0.00063 -0.00121 2.09371 A17 2.09414 0.00009 0.00041 0.00041 0.00081 2.09495 A18 2.09412 0.00008 0.00017 0.00022 0.00039 2.09451 A19 1.96222 -0.00002 0.00099 -0.00265 -0.00163 1.96059 A20 1.69068 -0.00028 0.00129 -0.00073 0.00054 1.69123 A21 1.88018 -0.00034 -0.00161 -0.00048 -0.00210 1.87808 A22 2.14279 -0.00010 -0.00217 -0.00222 -0.00441 2.13838 A23 1.91421 0.00023 -0.00125 -0.00039 -0.00164 1.91256 A24 1.95881 0.00001 0.00176 0.00130 0.00305 1.96187 A25 1.88667 -0.00005 -0.00055 -0.00096 -0.00150 1.88517 A26 1.85081 0.00015 0.00143 0.00125 0.00268 1.85349 A27 2.03504 0.00015 0.00024 -0.00013 0.00008 2.03512 A28 1.93772 -0.00039 0.00071 0.00035 0.00106 1.93878 A29 1.94357 -0.00005 -0.00294 -0.00066 -0.00360 1.93997 A30 1.79413 0.00038 0.00230 -0.00039 0.00191 1.79603 A31 1.83634 -0.00017 -0.00013 0.00176 0.00163 1.83797 A32 1.90747 0.00012 0.00019 -0.00091 -0.00073 1.90674 A33 3.80962 0.00016 0.00319 0.00255 0.00574 3.81536 A34 3.73749 0.00011 0.00088 0.00030 0.00118 3.73867 A35 4.16507 0.00015 -0.00163 0.00030 -0.00135 4.16372 A36 4.23192 0.00011 0.00084 -0.00051 0.00033 4.23226 D1 0.00170 -0.00007 -0.00531 0.00136 -0.00394 -0.00225 D2 3.14014 -0.00011 -0.00346 0.00185 -0.00160 3.13853 D3 3.13337 -0.00012 -0.00343 -0.00001 -0.00344 3.12993 D4 -0.01137 -0.00016 -0.00158 0.00048 -0.00110 -0.01248 D5 3.12958 0.00002 0.00331 -0.00219 0.00113 3.13071 D6 -0.00713 0.00002 0.00355 -0.00316 0.00039 -0.00674 D7 -0.00217 0.00007 0.00144 -0.00083 0.00062 -0.00156 D8 -3.13889 0.00006 0.00168 -0.00181 -0.00012 -3.13900 D9 -0.69758 0.00007 0.00266 0.00192 0.00460 -0.69298 D10 -2.82940 0.00008 0.00382 0.00095 0.00476 -2.82464 D11 2.43407 0.00002 0.00455 0.00055 0.00511 2.43918 D12 0.30224 0.00004 0.00570 -0.00042 0.00527 0.30751 D13 0.00599 0.00007 0.00338 0.00147 0.00485 0.01084 D14 -3.13313 0.00003 0.00312 0.00066 0.00378 -3.12935 D15 -3.13263 0.00011 0.00164 0.00100 0.00264 -3.12998 D16 0.01144 0.00007 0.00138 0.00020 0.00157 0.01301 D17 0.29694 0.00003 -0.00111 -0.00705 -0.00817 0.28876 D18 -1.74939 -0.00028 -0.00483 -0.00671 -0.01154 -1.76093 D19 2.40405 -0.00013 -0.00352 -0.00532 -0.00885 2.39520 D20 -2.84775 -0.00001 0.00070 -0.00657 -0.00588 -2.85363 D21 1.38911 -0.00032 -0.00302 -0.00623 -0.00925 1.37986 D22 -0.74064 -0.00017 -0.00171 -0.00484 -0.00655 -0.74719 D23 0.00490 0.00003 0.00020 0.00213 0.00233 0.00723 D24 3.14138 0.00001 0.00019 0.00148 0.00167 -3.14013 D25 -3.13182 0.00003 0.00044 0.00115 0.00160 -3.13022 D26 0.00467 0.00001 0.00043 0.00050 0.00094 0.00561 D27 -0.00828 -0.00002 0.00037 -0.00253 -0.00215 -0.01043 D28 3.13933 -0.00002 0.00042 -0.00156 -0.00114 3.13819 D29 3.13085 0.00002 0.00063 -0.00172 -0.00109 3.12976 D30 -0.00473 0.00002 0.00068 -0.00075 -0.00007 -0.00480 D31 0.00281 -0.00003 -0.00218 0.00072 -0.00146 0.00135 D32 -3.13368 -0.00001 -0.00217 0.00137 -0.00080 -3.13448 D33 3.13839 -0.00003 -0.00222 -0.00025 -0.00247 3.13591 D34 0.00190 -0.00001 -0.00222 0.00040 -0.00182 0.00008 D35 1.12903 -0.00037 -0.00344 -0.00994 -0.01337 1.11566 D36 -0.83317 0.00015 -0.00254 -0.00824 -0.01079 -0.84396 D37 1.00440 -0.00013 -0.00023 0.00163 0.00139 1.00579 D38 -1.11008 0.00002 0.00117 0.00431 0.00548 -1.10460 D39 -1.02415 0.00011 -0.00141 0.00496 0.00356 -1.02059 D40 -3.13862 0.00026 -0.00001 0.00764 0.00765 -3.13097 D41 0.25974 0.00008 0.00299 0.01116 0.01414 0.27388 D42 2.38344 -0.00005 0.00568 0.01123 0.01691 2.40035 D43 -1.90339 0.00017 0.00675 0.01073 0.01749 -1.88590 Item Value Threshold Converged? Maximum Force 0.001037 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.018678 0.001800 NO RMS Displacement 0.004975 0.001200 NO Predicted change in Energy=-1.250769D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.908691 1.265715 0.218975 2 6 0 4.119253 2.271641 -0.366745 3 1 0 6.895968 0.713616 0.873388 4 6 0 6.284596 1.486643 0.410942 5 6 0 4.718241 3.484286 -0.748904 6 6 0 6.084920 3.691651 -0.564514 7 6 0 6.869959 2.689474 0.018110 8 1 0 4.110588 4.272446 -1.192769 9 1 0 6.539234 4.633274 -0.866916 10 1 0 7.936034 2.851661 0.169172 11 16 0 2.665450 0.293188 1.405479 12 8 0 1.979990 1.068723 0.089472 13 8 0 2.868781 1.193843 2.536006 14 6 0 4.301709 -0.021955 0.647310 15 1 0 4.153586 -0.697071 -0.219570 16 1 0 4.941121 -0.572241 1.360776 17 6 0 2.644114 2.122746 -0.613738 18 1 0 2.439577 1.877958 -1.679075 19 1 0 2.096151 3.049285 -0.339139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406473 0.000000 3 H 2.163871 3.416945 0.000000 4 C 1.406689 2.430993 1.088670 0.000000 5 C 2.427986 1.405468 3.879553 2.790930 0.000000 6 C 2.807585 2.432979 3.405004 2.419390 1.394565 7 C 2.431872 2.808750 2.153181 1.394191 2.418662 8 H 3.416199 2.164627 4.969166 3.880580 1.089704 9 H 3.895931 3.418155 4.303444 3.405737 2.156412 10 H 3.417969 3.897621 2.479696 2.156148 3.405477 11 S 2.717670 3.027969 4.284526 3.938484 4.363304 12 O 2.938174 2.496315 4.990738 4.336776 3.746443 13 O 3.087885 3.339355 4.383281 4.033537 4.411038 14 C 1.486604 2.514394 2.705985 2.502714 3.796924 15 H 2.148264 2.972556 3.271889 3.115663 4.252384 16 H 2.163988 3.427456 2.390063 2.635547 4.577754 17 C 2.560512 1.503067 4.719688 3.835063 2.484767 18 H 3.173950 2.167604 5.265945 4.393799 2.939016 19 H 3.376832 2.167587 5.473921 4.532939 2.689328 6 7 8 9 10 6 C 0.000000 7 C 1.400034 0.000000 8 H 2.151747 3.403844 0.000000 9 H 1.088348 2.161252 2.476832 0.000000 10 H 2.161134 1.088872 4.302041 2.489714 0.000000 11 S 5.207994 5.034369 4.967274 6.245504 5.987762 12 O 4.915068 5.152059 4.055543 5.865782 6.217691 13 O 5.118185 4.958440 4.992358 6.073037 5.833294 14 C 4.294092 3.787300 4.675927 5.382430 4.657746 15 H 4.807278 4.347857 5.064095 5.875623 5.201109 16 H 4.816201 4.020192 5.539076 5.883362 4.702396 17 C 3.781936 4.310241 2.665902 4.640992 5.398953 18 H 4.221405 4.813240 2.960125 5.005852 5.880064 19 H 4.046444 4.800659 2.506544 4.746425 5.865294 11 12 13 14 15 11 S 0.000000 12 O 1.674272 0.000000 13 O 1.459662 2.605980 0.000000 14 C 1.830705 2.625098 2.664324 0.000000 15 H 2.415771 2.817455 3.580430 1.108695 0.000000 16 H 2.435086 3.616251 2.965605 1.104850 1.770109 17 C 2.724881 1.430569 3.291538 2.989583 3.222614 18 H 3.475197 1.998459 4.291752 3.534017 3.420344 19 H 3.311173 2.029735 3.508002 3.907695 4.275806 16 17 18 19 16 H 0.000000 17 C 4.054368 0.000000 18 H 4.637013 1.112070 0.000000 19 H 4.909074 1.110920 1.812561 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 0.523328 -0.601130 -0.421477 2 6 0 0.636678 0.779814 -0.180004 3 1 0 1.558580 -2.501283 -0.424979 4 6 0 1.646224 -1.430579 -0.248586 5 6 0 1.871259 1.309189 0.233409 6 6 0 2.982423 0.481690 0.392699 7 6 0 2.868670 -0.892718 0.151540 8 1 0 1.963418 2.376417 0.433374 9 1 0 3.934590 0.902467 0.710230 10 1 0 3.733193 -1.541802 0.281668 11 16 0 -2.140820 -0.398653 0.075566 12 8 0 -1.818408 1.173344 -0.401991 13 8 0 -1.894615 -0.607455 1.499082 14 6 0 -0.772673 -1.193289 -0.845415 15 1 0 -0.947244 -1.029094 -1.927897 16 1 0 -0.807018 -2.286623 -0.690059 17 6 0 -0.506919 1.741631 -0.342199 18 1 0 -0.431554 2.294158 -1.304350 19 1 0 -0.540605 2.469458 0.496416 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0185782 0.7720431 0.6465290 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 344.0379827563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001388 -0.000248 -0.000662 Ang= 0.18 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) = -0.774882215510E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180898 -0.000053077 -0.000134868 2 6 0.000019203 0.000094653 0.000040592 3 1 -0.000015877 0.000028318 -0.000033212 4 6 -0.000271562 -0.000130879 -0.000115647 5 6 0.000289537 -0.000193260 -0.000167303 6 6 -0.000152380 -0.000050786 0.000031960 7 6 -0.000222754 -0.000045029 0.000013336 8 1 -0.000010609 -0.000005972 0.000012390 9 1 0.000007057 -0.000007811 -0.000003008 10 1 0.000001276 0.000006424 -0.000008613 11 16 -0.000322856 -0.000622355 0.000345810 12 8 0.000198601 -0.000223873 -0.000174422 13 8 0.000108228 0.000288786 0.000131015 14 6 -0.000298293 -0.000072465 -0.000454520 15 1 0.000174285 0.000485980 0.000382494 16 1 0.000001396 0.000217876 0.000003089 17 6 0.000192729 0.000169305 -0.000211214 18 1 0.000332042 0.000210778 0.000043940 19 1 -0.000210923 -0.000096611 0.000298182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622355 RMS 0.000205784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000618282 RMS 0.000168907 Search for a local minimum. Step number 44 out of a maximum of 109 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 37 38 39 40 41 42 43 44 DE= -1.86D-05 DEPred=-1.25D-05 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 4.44D-02 DXNew= 2.0182D+00 1.3329D-01 Trust test= 1.48D+00 RLast= 4.44D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 -1 1 0 -1 1 0 0 -1 0 0 0 1 0 0 -1 0 0 1 ITU= 0 1 1 0 Eigenvalues --- 0.00404 0.00804 0.00853 0.01020 0.01199 Eigenvalues --- 0.02163 0.02440 0.02524 0.02646 0.02821 Eigenvalues --- 0.03163 0.03939 0.04938 0.05491 0.07602 Eigenvalues --- 0.09542 0.09858 0.10482 0.11009 0.11167 Eigenvalues --- 0.11250 0.11346 0.11492 0.13984 0.15781 Eigenvalues --- 0.16596 0.17893 0.19294 0.20748 0.22266 Eigenvalues --- 0.23363 0.25257 0.25784 0.26083 0.27222 Eigenvalues --- 0.27631 0.28151 0.33037 0.36425 0.37759 Eigenvalues --- 0.44866 0.46357 0.52248 0.53984 0.56957 Eigenvalues --- 0.59269 0.61011 0.68314 0.71598 0.79905 Eigenvalues --- 1.60666 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-4.80770230D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.99389 -0.94071 -0.51668 0.61110 -0.14760 Iteration 1 RMS(Cart)= 0.00554792 RMS(Int)= 0.00003522 Iteration 2 RMS(Cart)= 0.00003629 RMS(Int)= 0.00001223 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65785 -0.00031 -0.00081 0.00010 -0.00071 2.65714 R2 2.65826 -0.00042 0.00013 -0.00021 -0.00008 2.65818 R3 2.80928 -0.00025 -0.00015 -0.00017 -0.00032 2.80895 R4 2.65595 -0.00013 0.00059 -0.00013 0.00046 2.65641 R5 2.84039 -0.00029 0.00038 0.00038 0.00076 2.84115 R6 2.05729 -0.00004 0.00005 -0.00012 -0.00006 2.05723 R7 2.63464 -0.00013 -0.00035 0.00012 -0.00023 2.63441 R8 2.63535 -0.00027 -0.00025 -0.00011 -0.00036 2.63499 R9 2.05924 0.00000 0.00007 0.00002 0.00009 2.05933 R10 2.64568 -0.00012 0.00024 -0.00018 0.00006 2.64574 R11 2.05668 0.00000 0.00006 -0.00008 -0.00002 2.05666 R12 2.05767 0.00000 -0.00007 0.00006 -0.00001 2.05766 R13 3.16392 0.00014 0.00196 -0.00013 0.00183 3.16574 R14 2.75836 0.00029 0.00149 -0.00008 0.00140 2.75976 R15 3.45953 0.00002 0.00066 0.00078 0.00144 3.46097 R16 2.70338 0.00029 -0.00068 0.00039 -0.00029 2.70309 R17 2.09513 -0.00062 0.00014 -0.00031 -0.00016 2.09496 R18 2.08786 -0.00011 -0.00053 -0.00032 -0.00084 2.08702 R19 2.10151 -0.00015 -0.00033 -0.00035 -0.00068 2.10082 R20 2.09933 0.00010 0.00012 0.00021 0.00033 2.09966 A1 2.08692 0.00004 0.00084 -0.00048 0.00037 2.08728 A2 2.10635 0.00011 0.00012 0.00038 0.00047 2.10682 A3 2.08988 -0.00014 -0.00095 0.00011 -0.00083 2.08905 A4 2.08416 0.00006 -0.00095 0.00038 -0.00055 2.08361 A5 2.15130 -0.00025 0.00152 0.00023 0.00171 2.15301 A6 2.04773 0.00018 -0.00058 -0.00061 -0.00117 2.04656 A7 2.08948 0.00003 -0.00053 0.00031 -0.00022 2.08926 A8 2.10333 -0.00004 0.00005 0.00001 0.00006 2.10339 A9 2.09037 0.00001 0.00048 -0.00032 0.00016 2.09053 A10 2.10599 -0.00004 0.00028 0.00016 0.00045 2.10643 A11 2.09111 0.00001 -0.00021 -0.00021 -0.00041 2.09069 A12 2.08609 0.00003 -0.00008 0.00004 -0.00003 2.08606 A13 2.09220 -0.00007 0.00034 -0.00056 -0.00021 2.09199 A14 2.09555 0.00004 -0.00013 0.00032 0.00019 2.09574 A15 2.09541 0.00003 -0.00021 0.00024 0.00003 2.09544 A16 2.09371 0.00005 -0.00061 0.00051 -0.00010 2.09361 A17 2.09495 -0.00002 0.00050 -0.00034 0.00015 2.09510 A18 2.09451 -0.00004 0.00011 -0.00016 -0.00005 2.09446 A19 1.96059 -0.00004 -0.00321 -0.00016 -0.00339 1.95720 A20 1.69123 -0.00053 -0.00057 -0.00069 -0.00129 1.68994 A21 1.87808 0.00000 -0.00210 -0.00073 -0.00281 1.87527 A22 2.13838 0.00020 -0.00216 -0.00156 -0.00378 2.13460 A23 1.91256 0.00045 0.00040 -0.00065 -0.00026 1.91230 A24 1.96187 -0.00021 0.00101 0.00077 0.00178 1.96365 A25 1.88517 -0.00002 -0.00205 0.00052 -0.00153 1.88364 A26 1.85349 0.00016 0.00374 -0.00035 0.00340 1.85689 A27 2.03512 0.00010 -0.00013 -0.00025 -0.00043 2.03470 A28 1.93878 -0.00043 0.00022 -0.00057 -0.00033 1.93844 A29 1.93997 0.00025 -0.00200 0.00002 -0.00198 1.93800 A30 1.79603 0.00021 0.00206 -0.00044 0.00164 1.79767 A31 1.83797 -0.00025 0.00105 0.00061 0.00168 1.83965 A32 1.90674 0.00011 -0.00098 0.00072 -0.00027 1.90647 A33 3.81536 -0.00005 0.00475 0.00042 0.00518 3.82054 A34 3.73867 0.00014 0.00170 0.00016 0.00186 3.74053 A35 4.16372 0.00028 0.00086 -0.00005 0.00082 4.16454 A36 4.23226 0.00014 -0.00097 0.00008 -0.00090 4.23136 D1 -0.00225 -0.00002 -0.00070 -0.00017 -0.00087 -0.00311 D2 3.13853 -0.00011 -0.00069 -0.00083 -0.00152 3.13701 D3 3.12993 -0.00005 -0.00034 0.00041 0.00007 3.13000 D4 -0.01248 -0.00014 -0.00033 -0.00025 -0.00058 -0.01306 D5 3.13071 0.00001 -0.00006 0.00127 0.00121 3.13192 D6 -0.00674 0.00003 -0.00057 0.00192 0.00135 -0.00539 D7 -0.00156 0.00004 -0.00042 0.00069 0.00027 -0.00128 D8 -3.13900 0.00007 -0.00093 0.00134 0.00040 -3.13860 D9 -0.69298 0.00000 0.00350 0.00131 0.00481 -0.68817 D10 -2.82464 0.00006 0.00249 0.00141 0.00389 -2.82075 D11 2.43918 -0.00004 0.00387 0.00189 0.00576 2.44494 D12 0.30751 0.00002 0.00285 0.00199 0.00484 0.31236 D13 0.01084 -0.00001 0.00131 -0.00171 -0.00040 0.01044 D14 -3.12935 -0.00001 0.00129 -0.00096 0.00032 -3.12902 D15 -3.12998 0.00007 0.00130 -0.00108 0.00021 -3.12978 D16 0.01301 0.00007 0.00128 -0.00034 0.00094 0.01395 D17 0.28876 -0.00009 -0.00738 -0.00409 -0.01147 0.27729 D18 -1.76093 -0.00011 -0.01019 -0.00290 -0.01308 -1.77402 D19 2.39520 -0.00013 -0.00769 -0.00344 -0.01114 2.38406 D20 -2.85363 -0.00017 -0.00737 -0.00474 -0.01211 -2.86574 D21 1.37986 -0.00020 -0.01018 -0.00355 -0.01372 1.36614 D22 -0.74719 -0.00022 -0.00768 -0.00409 -0.01178 -0.75897 D23 0.00723 -0.00002 0.00125 -0.00179 -0.00054 0.00669 D24 -3.14013 -0.00001 0.00094 -0.00119 -0.00025 -3.14038 D25 -3.13022 0.00001 0.00074 -0.00114 -0.00040 -3.13062 D26 0.00561 0.00001 0.00043 -0.00054 -0.00012 0.00549 D27 -0.01043 0.00003 -0.00063 0.00185 0.00122 -0.00921 D28 3.13819 0.00000 -0.00027 0.00116 0.00089 3.13908 D29 3.12976 0.00003 -0.00061 0.00111 0.00049 3.13025 D30 -0.00480 0.00000 -0.00025 0.00041 0.00016 -0.00464 D31 0.00135 -0.00001 -0.00065 -0.00010 -0.00075 0.00061 D32 -3.13448 -0.00002 -0.00034 -0.00070 -0.00103 -3.13551 D33 3.13591 0.00001 -0.00101 0.00060 -0.00041 3.13550 D34 0.00008 0.00001 -0.00070 0.00000 -0.00070 -0.00062 D35 1.11566 -0.00023 -0.01084 -0.00740 -0.01825 1.09741 D36 -0.84396 0.00005 -0.00728 -0.00620 -0.01347 -0.85742 D37 1.00579 -0.00014 -0.00002 0.00162 0.00159 1.00738 D38 -1.10460 -0.00014 0.00489 0.00186 0.00674 -1.09786 D39 -1.02059 0.00013 0.00433 0.00229 0.00661 -1.01397 D40 -3.13097 0.00013 0.00925 0.00253 0.01176 -3.11921 D41 0.27388 0.00026 0.01127 0.00758 0.01884 0.29272 D42 2.40035 -0.00007 0.01298 0.00640 0.01937 2.41972 D43 -1.88590 0.00005 0.01314 0.00724 0.02037 -1.86553 Item Value Threshold Converged? Maximum Force 0.000618 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.024684 0.001800 NO RMS Displacement 0.005554 0.001200 NO Predicted change in Energy=-7.155829D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.909159 1.265180 0.220670 2 6 0 4.118947 2.270054 -0.364905 3 1 0 6.897187 0.712758 0.871871 4 6 0 6.285354 1.485966 0.410417 5 6 0 4.717835 3.482621 -0.748353 6 6 0 6.084335 3.690742 -0.564928 7 6 0 6.870190 2.688677 0.016865 8 1 0 4.109462 4.270418 -1.191988 9 1 0 6.538086 4.632536 -0.867603 10 1 0 7.936468 2.850941 0.166382 11 16 0 2.663905 0.291557 1.403089 12 8 0 1.981572 1.059782 0.079958 13 8 0 2.864811 1.203598 2.525853 14 6 0 4.303849 -0.022541 0.650625 15 1 0 4.157487 -0.696112 -0.217644 16 1 0 4.941122 -0.571063 1.366667 17 6 0 2.643329 2.122355 -0.612215 18 1 0 2.438345 1.891020 -1.680092 19 1 0 2.096521 3.046392 -0.326407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406096 0.000000 3 H 2.163675 3.416636 0.000000 4 C 1.406649 2.430892 1.088637 0.000000 5 C 2.427479 1.405710 3.879026 2.790429 0.000000 6 C 2.807410 2.433334 3.404924 2.419244 1.394374 7 C 2.431773 2.808974 2.153142 1.394070 2.418375 8 H 3.415636 2.164628 4.968689 3.880126 1.089749 9 H 3.895745 3.418518 4.303416 3.405600 2.156348 10 H 3.417920 3.897841 2.479848 2.156128 3.405195 11 S 2.717945 3.026119 4.287223 3.940419 4.362364 12 O 2.938156 2.496204 4.991075 4.337439 3.747451 13 O 3.081724 3.326660 4.385959 4.031738 4.398644 14 C 1.486435 2.514256 2.704629 2.501930 3.796668 15 H 2.145646 2.970069 3.267708 3.111871 4.249406 16 H 2.164745 3.427281 2.391487 2.636805 4.577720 17 C 2.561724 1.503471 4.720676 3.836028 2.484438 18 H 3.179543 2.167442 5.270872 4.397018 2.932133 19 H 3.373862 2.166654 5.470659 4.530359 2.690655 6 7 8 9 10 6 C 0.000000 7 C 1.400066 0.000000 8 H 2.151592 3.403652 0.000000 9 H 1.088338 2.161288 2.476806 0.000000 10 H 2.161129 1.088868 4.301866 2.489715 0.000000 11 S 5.208347 5.035934 4.965420 6.245752 5.989975 12 O 4.916349 5.153239 4.056347 5.867219 6.219044 13 O 5.109221 4.954144 4.977638 6.063506 5.831170 14 C 4.293736 3.786616 4.675736 5.382061 4.656963 15 H 4.803939 4.344025 5.061430 5.872324 5.197091 16 H 4.816739 4.021091 5.538800 5.883851 4.703498 17 C 3.781877 4.310779 2.664556 4.640621 5.399478 18 H 4.216139 4.812189 2.948290 4.998392 5.878798 19 H 4.046571 4.799345 2.509861 4.747235 5.863959 11 12 13 14 15 11 S 0.000000 12 O 1.675239 0.000000 13 O 1.460404 2.604457 0.000000 14 C 1.831468 2.624892 2.662842 0.000000 15 H 2.415172 2.811822 3.578643 1.108608 0.000000 16 H 2.435396 3.615828 2.967187 1.104405 1.771938 17 C 2.722810 1.430415 3.277291 2.992101 3.223681 18 H 3.480684 1.999343 4.283035 3.545992 3.433287 19 H 3.301847 2.031001 3.481601 3.904515 4.273845 16 17 18 19 16 H 0.000000 17 C 4.055900 0.000000 18 H 4.648493 1.111708 0.000000 19 H 4.903492 1.111094 1.812233 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 0.523402 -0.603222 -0.418503 2 6 0 0.633737 0.778054 -0.179743 3 1 0 1.562955 -2.500800 -0.422798 4 6 0 1.648584 -1.429834 -0.247213 5 6 0 1.868239 1.310581 0.230669 6 6 0 2.981351 0.486024 0.389941 7 6 0 2.870378 -0.888920 0.150360 8 1 0 1.958181 2.378365 0.428918 9 1 0 3.932935 0.909282 0.705882 10 1 0 3.736697 -1.535791 0.279518 11 16 0 -2.141338 -0.401112 0.077008 12 8 0 -1.820664 1.168242 -0.413624 13 8 0 -1.886783 -0.595158 1.501904 14 6 0 -0.771389 -1.199865 -0.839240 15 1 0 -0.944545 -1.037057 -1.922070 16 1 0 -0.805599 -2.292031 -0.678890 17 6 0 -0.511061 1.739092 -0.341817 18 1 0 -0.429818 2.299642 -1.298414 19 1 0 -0.549264 2.460048 0.502750 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0206201 0.7723512 0.6469932 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 344.0980977085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001626 -0.000229 -0.000544 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775036400440E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000282054 -0.000103844 0.000041435 2 6 0.000002333 0.000337466 -0.000275390 3 1 0.000007626 0.000027061 -0.000013910 4 6 -0.000146207 -0.000084581 -0.000060627 5 6 0.000086924 -0.000166690 -0.000132379 6 6 -0.000104715 -0.000054711 0.000013762 7 6 -0.000139276 -0.000042112 0.000003579 8 1 0.000007244 -0.000012217 0.000000494 9 1 0.000006616 -0.000007839 -0.000010376 10 1 -0.000000532 0.000006318 0.000003882 11 16 0.000260927 0.000024679 0.000515253 12 8 0.000217696 -0.000329182 -0.000262816 13 8 -0.000206247 -0.000117361 -0.000007137 14 6 -0.001035570 -0.000091945 -0.000657254 15 1 0.000264735 0.000146035 0.000434367 16 1 0.000109289 0.000175472 -0.000015867 17 6 0.000458910 0.000459292 0.000110495 18 1 0.000210817 0.000004815 0.000013998 19 1 -0.000282622 -0.000170656 0.000298491 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035570 RMS 0.000248908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000582610 RMS 0.000168685 Search for a local minimum. Step number 45 out of a maximum of 109 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 38 39 40 41 42 43 44 45 DE= -1.54D-05 DEPred=-7.16D-06 R= 2.15D+00 TightC=F SS= 1.41D+00 RLast= 5.49D-02 DXNew= 2.0182D+00 1.6458D-01 Trust test= 2.15D+00 RLast= 5.49D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 -1 1 0 -1 1 0 0 -1 0 0 0 1 0 0 -1 0 0 ITU= 1 0 1 1 0 Eigenvalues --- 0.00256 0.00750 0.00870 0.01024 0.01197 Eigenvalues --- 0.02210 0.02393 0.02520 0.02640 0.02718 Eigenvalues --- 0.03168 0.03972 0.05026 0.05514 0.07908 Eigenvalues --- 0.09491 0.09917 0.10405 0.10818 0.11010 Eigenvalues --- 0.11262 0.11353 0.11875 0.13227 0.15708 Eigenvalues --- 0.16925 0.17991 0.19009 0.19758 0.21670 Eigenvalues --- 0.23197 0.25249 0.25795 0.26070 0.27218 Eigenvalues --- 0.27637 0.28653 0.32635 0.37586 0.38365 Eigenvalues --- 0.41967 0.46548 0.51854 0.54485 0.56499 Eigenvalues --- 0.59136 0.60294 0.69383 0.73739 0.79565 Eigenvalues --- 1.63718 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-3.88884202D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.95122 -1.00928 -0.22267 0.40724 -0.12652 Iteration 1 RMS(Cart)= 0.00631706 RMS(Int)= 0.00004069 Iteration 2 RMS(Cart)= 0.00004259 RMS(Int)= 0.00001731 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65714 -0.00006 0.00008 0.00005 0.00013 2.65726 R2 2.65818 -0.00024 -0.00029 0.00007 -0.00022 2.65796 R3 2.80895 0.00006 -0.00021 0.00035 0.00016 2.80912 R4 2.65641 -0.00020 0.00012 -0.00001 0.00011 2.65651 R5 2.84115 -0.00036 0.00053 -0.00030 0.00022 2.84137 R6 2.05723 -0.00002 -0.00010 0.00005 -0.00004 2.05718 R7 2.63441 -0.00007 -0.00011 -0.00003 -0.00013 2.63428 R8 2.63499 -0.00016 -0.00021 0.00003 -0.00018 2.63480 R9 2.05933 -0.00001 0.00002 0.00000 0.00002 2.05935 R10 2.64574 -0.00003 -0.00015 0.00003 -0.00012 2.64562 R11 2.05666 0.00000 -0.00001 0.00002 0.00001 2.05667 R12 2.05766 0.00000 0.00001 -0.00002 -0.00001 2.05765 R13 3.16574 0.00002 0.00124 -0.00009 0.00114 3.16688 R14 2.75976 -0.00011 0.00059 -0.00002 0.00057 2.76034 R15 3.46097 -0.00020 0.00127 0.00043 0.00171 3.46269 R16 2.70309 0.00022 0.00001 0.00020 0.00020 2.70329 R17 2.09496 -0.00046 -0.00059 0.00003 -0.00056 2.09441 R18 2.08702 -0.00003 -0.00051 -0.00009 -0.00060 2.08642 R19 2.10082 -0.00005 -0.00050 0.00025 -0.00025 2.10057 R20 2.09966 0.00007 0.00020 -0.00008 0.00012 2.09978 A1 2.08728 -0.00005 0.00031 0.00004 0.00035 2.08763 A2 2.10682 0.00008 0.00010 0.00080 0.00088 2.10770 A3 2.08905 -0.00003 -0.00041 -0.00084 -0.00123 2.08782 A4 2.08361 0.00015 -0.00048 -0.00011 -0.00058 2.08304 A5 2.15301 -0.00042 0.00126 0.00030 0.00151 2.15453 A6 2.04656 0.00026 -0.00078 -0.00019 -0.00094 2.04562 A7 2.08926 0.00005 0.00004 -0.00007 -0.00003 2.08923 A8 2.10339 -0.00006 -0.00006 0.00009 0.00002 2.10341 A9 2.09053 0.00001 0.00002 -0.00001 0.00001 2.09054 A10 2.10643 -0.00010 0.00028 0.00002 0.00030 2.10673 A11 2.09069 0.00005 -0.00016 0.00000 -0.00015 2.09054 A12 2.08606 0.00005 -0.00012 -0.00002 -0.00014 2.08591 A13 2.09199 -0.00002 -0.00007 0.00012 0.00006 2.09204 A14 2.09574 0.00001 0.00006 -0.00007 -0.00001 2.09573 A15 2.09544 0.00000 0.00001 -0.00005 -0.00005 2.09539 A16 2.09361 0.00007 0.00003 -0.00017 -0.00014 2.09347 A17 2.09510 -0.00003 0.00003 0.00011 0.00014 2.09525 A18 2.09446 -0.00004 -0.00006 0.00005 0.00000 2.09446 A19 1.95720 0.00003 -0.00280 -0.00080 -0.00361 1.95359 A20 1.68994 -0.00058 -0.00167 0.00051 -0.00122 1.68872 A21 1.87527 0.00047 -0.00191 -0.00095 -0.00287 1.87239 A22 2.13460 0.00023 -0.00306 -0.00019 -0.00334 2.13126 A23 1.91230 0.00041 -0.00029 0.00090 0.00060 1.91290 A24 1.96365 -0.00029 0.00128 -0.00039 0.00090 1.96455 A25 1.88364 0.00007 -0.00084 0.00048 -0.00036 1.88328 A26 1.85689 0.00006 0.00218 0.00016 0.00234 1.85923 A27 2.03470 0.00019 -0.00051 0.00027 -0.00032 2.03438 A28 1.93844 -0.00038 -0.00046 -0.00010 -0.00052 1.93792 A29 1.93800 0.00038 -0.00080 0.00017 -0.00062 1.93738 A30 1.79767 0.00000 0.00047 -0.00057 -0.00007 1.79760 A31 1.83965 -0.00033 0.00169 -0.00021 0.00152 1.84117 A32 1.90647 0.00012 -0.00024 0.00041 0.00016 1.90663 A33 3.82054 -0.00023 0.00347 -0.00023 0.00324 3.82378 A34 3.74053 0.00013 0.00134 0.00064 0.00198 3.74251 A35 4.16454 0.00022 0.00091 0.00038 0.00129 4.16583 A36 4.23136 0.00015 -0.00091 0.00078 -0.00014 4.23122 D1 -0.00311 -0.00001 0.00067 -0.00030 0.00036 -0.00276 D2 3.13701 -0.00008 -0.00021 -0.00026 -0.00047 3.13654 D3 3.13000 -0.00003 0.00070 -0.00048 0.00021 3.13021 D4 -0.01306 -0.00010 -0.00018 -0.00044 -0.00062 -0.01368 D5 3.13192 0.00000 0.00000 -0.00016 -0.00016 3.13176 D6 -0.00539 0.00002 -0.00005 -0.00033 -0.00037 -0.00577 D7 -0.00128 0.00002 -0.00003 0.00000 -0.00002 -0.00131 D8 -3.13860 0.00004 -0.00008 -0.00016 -0.00024 -3.13884 D9 -0.68817 -0.00008 0.00325 0.00366 0.00692 -0.68125 D10 -2.82075 0.00006 0.00235 0.00450 0.00686 -2.81389 D11 2.44494 -0.00010 0.00329 0.00350 0.00678 2.45172 D12 0.31236 0.00004 0.00239 0.00434 0.00672 0.31908 D13 0.01044 -0.00001 -0.00093 0.00068 -0.00024 0.01020 D14 -3.12902 -0.00002 -0.00042 0.00047 0.00005 -3.12897 D15 -3.12978 0.00006 -0.00011 0.00064 0.00053 -3.12924 D16 0.01395 0.00005 0.00040 0.00043 0.00083 0.01477 D17 0.27729 -0.00015 -0.00989 -0.00391 -0.01381 0.26348 D18 -1.77402 0.00000 -0.00982 -0.00327 -0.01309 -1.78711 D19 2.38406 -0.00015 -0.00864 -0.00385 -0.01251 2.37155 D20 -2.86574 -0.00023 -0.01075 -0.00386 -0.01462 -2.88037 D21 1.36614 -0.00007 -0.01067 -0.00323 -0.01390 1.35223 D22 -0.75897 -0.00022 -0.00950 -0.00381 -0.01332 -0.77229 D23 0.00669 -0.00001 -0.00032 0.00058 0.00027 0.00696 D24 -3.14038 -0.00001 -0.00013 0.00032 0.00019 -3.14020 D25 -3.13062 0.00001 -0.00036 0.00042 0.00005 -3.13057 D26 0.00549 0.00001 -0.00018 0.00015 -0.00003 0.00546 D27 -0.00921 0.00001 0.00057 -0.00043 0.00013 -0.00908 D28 3.13908 -0.00001 0.00040 -0.00038 0.00003 3.13911 D29 3.13025 0.00003 0.00006 -0.00022 -0.00016 3.13009 D30 -0.00464 0.00001 -0.00011 -0.00016 -0.00026 -0.00490 D31 0.00061 0.00000 0.00006 -0.00020 -0.00015 0.00046 D32 -3.13551 0.00000 -0.00013 0.00006 -0.00007 -3.13558 D33 3.13550 0.00002 0.00022 -0.00026 -0.00004 3.13546 D34 -0.00062 0.00001 0.00004 0.00001 0.00004 -0.00058 D35 1.09741 0.00009 -0.01616 -0.00239 -0.01854 1.07887 D36 -0.85742 -0.00016 -0.01236 -0.00133 -0.01369 -0.87111 D37 1.00738 -0.00002 0.00233 -0.00285 -0.00053 1.00685 D38 -1.09786 -0.00022 0.00608 -0.00342 0.00265 -1.09521 D39 -1.01397 0.00004 0.00661 -0.00192 0.00469 -1.00928 D40 -3.11921 -0.00015 0.01036 -0.00249 0.00788 -3.11134 D41 0.29272 0.00038 0.01661 0.00451 0.02111 0.31383 D42 2.41972 0.00001 0.01609 0.00413 0.02020 2.43993 D43 -1.86553 0.00002 0.01666 0.00428 0.02093 -1.84460 Item Value Threshold Converged? Maximum Force 0.000583 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.028410 0.001800 NO RMS Displacement 0.006321 0.001200 NO Predicted change in Energy=-6.242315D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.909603 1.264957 0.222035 2 6 0 4.118496 2.269539 -0.362992 3 1 0 6.898107 0.712360 0.871162 4 6 0 6.285968 1.485465 0.409995 5 6 0 4.717609 3.481570 -0.747995 6 6 0 6.084305 3.689440 -0.566500 7 6 0 6.870697 2.687621 0.014841 8 1 0 4.108949 4.269408 -1.191193 9 1 0 6.537908 4.630905 -0.870438 10 1 0 7.937211 2.849739 0.162779 11 16 0 2.661163 0.288207 1.399052 12 8 0 1.983547 1.050605 0.069379 13 8 0 2.857662 1.209949 2.515047 14 6 0 4.306066 -0.023009 0.654043 15 1 0 4.164790 -0.697080 -0.214304 16 1 0 4.941029 -0.567792 1.374486 17 6 0 2.642493 2.123480 -0.609679 18 1 0 2.436501 1.905778 -1.680086 19 1 0 2.095859 3.043738 -0.311373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406162 0.000000 3 H 2.163534 3.416751 0.000000 4 C 1.406533 2.431094 1.088614 0.000000 5 C 2.427177 1.405767 3.878758 2.790184 0.000000 6 C 2.807104 2.433504 3.404726 2.419033 1.394277 7 C 2.431623 2.809299 2.153066 1.393999 2.418276 8 H 3.415404 2.164597 4.968431 3.879891 1.089762 9 H 3.895444 3.418641 4.303245 3.405404 2.156259 10 H 3.417814 3.898160 2.479906 2.156145 3.405077 11 S 2.719355 3.025607 4.290719 3.943460 4.363066 12 O 2.937865 2.496147 4.991009 4.337735 3.748704 13 O 3.077562 3.315952 4.390347 4.032422 4.389430 14 C 1.486521 2.515019 2.703070 2.501013 3.796992 15 H 2.143531 2.970703 3.261254 3.106871 4.248711 16 H 2.165202 3.427220 2.392128 2.637227 4.577354 17 C 2.562927 1.503586 4.721695 3.836887 2.483877 18 H 3.185114 2.167064 5.276272 4.400398 2.924956 19 H 3.371311 2.166358 5.467660 4.528311 2.693679 6 7 8 9 10 6 C 0.000000 7 C 1.400004 0.000000 8 H 2.151426 3.403501 0.000000 9 H 1.088343 2.161209 2.476572 0.000000 10 H 2.161066 1.088861 4.301661 2.489606 0.000000 11 S 5.210536 5.039187 4.965422 6.248102 5.993872 12 O 4.917724 5.154321 4.057963 5.868902 6.220266 13 O 5.104413 4.953685 4.966107 6.058767 5.833000 14 C 4.293499 3.785951 4.676386 5.381828 4.656096 15 H 4.801056 4.339428 5.061959 5.869380 5.191654 16 H 4.816486 4.021189 5.538372 5.883550 4.703707 17 C 3.781556 4.311147 2.663392 4.639982 5.399831 18 H 4.210463 4.811045 2.936468 4.990330 5.877501 19 H 4.048422 4.799199 2.515726 4.750100 5.863774 11 12 13 14 15 11 S 0.000000 12 O 1.675841 0.000000 13 O 1.460707 2.602067 0.000000 14 C 1.832375 2.624609 2.661089 0.000000 15 H 2.415492 2.809395 3.576967 1.108312 0.000000 16 H 2.435390 3.615136 2.966759 1.104086 1.772997 17 C 2.720951 1.430521 3.262629 2.995309 3.229437 18 H 3.485413 1.999279 4.273253 3.558602 3.451140 19 H 3.292123 2.032281 3.454240 3.901535 4.275934 16 17 18 19 16 H 0.000000 17 C 4.057477 0.000000 18 H 4.660646 1.111575 0.000000 19 H 4.896965 1.111158 1.812282 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 0.523976 -0.605530 -0.414647 2 6 0 0.631662 0.776506 -0.178696 3 1 0 1.567052 -2.501016 -0.417624 4 6 0 1.651032 -1.429577 -0.244279 5 6 0 1.866285 1.311955 0.227730 6 6 0 2.981340 0.489996 0.385989 7 6 0 2.872669 -0.885566 0.149280 8 1 0 1.954645 2.380259 0.423944 9 1 0 3.932815 0.915788 0.698858 10 1 0 3.740629 -1.530385 0.277626 11 16 0 -2.142831 -0.402889 0.077256 12 8 0 -1.821929 1.162985 -0.426233 13 8 0 -1.882620 -0.581544 1.503454 14 6 0 -0.769879 -1.207153 -0.831458 15 1 0 -0.940621 -1.050341 -1.915254 16 1 0 -0.803786 -2.297746 -0.662747 17 6 0 -0.514240 1.736510 -0.340159 18 1 0 -0.427495 2.304945 -1.291451 19 1 0 -0.558625 2.450338 0.510224 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0236171 0.7722483 0.6470345 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 344.1391431819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001842 -0.000083 -0.000415 Ang= 0.22 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) = -0.775148859930E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096798 -0.000045840 0.000248988 2 6 0.000200742 0.000274896 -0.000381835 3 1 0.000021070 0.000018803 -0.000006099 4 6 -0.000051280 -0.000067898 -0.000077821 5 6 -0.000032681 -0.000144527 -0.000129237 6 6 -0.000040561 0.000003409 0.000002119 7 6 -0.000071417 -0.000004040 0.000008215 8 1 0.000006317 -0.000012935 -0.000010238 9 1 0.000005181 -0.000002914 -0.000010672 10 1 0.000000729 0.000000771 0.000006300 11 16 0.000915674 0.000429943 0.000328671 12 8 0.000210522 -0.000309057 -0.000412246 13 8 -0.000449934 -0.000278758 0.000195216 14 6 -0.001599795 0.000006647 -0.000747318 15 1 0.000261620 -0.000141697 0.000411310 16 1 0.000204787 0.000136458 -0.000025964 17 6 0.000486934 0.000418546 0.000298158 18 1 0.000117000 -0.000072815 -0.000005532 19 1 -0.000281707 -0.000208994 0.000307987 ------------------------------------------------------------------- Cartesian Forces: Max 0.001599795 RMS 0.000333234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000910827 RMS 0.000203711 Search for a local minimum. Step number 46 out of a maximum of 109 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 38 39 40 41 42 43 44 45 46 DE= -1.12D-05 DEPred=-6.24D-06 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 5.72D-02 DXNew= 2.0182D+00 1.7175D-01 Trust test= 1.80D+00 RLast= 5.72D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 -1 1 0 -1 1 0 0 -1 0 0 0 1 0 0 -1 0 ITU= 0 1 0 1 1 0 Eigenvalues --- 0.00187 0.00703 0.00888 0.01027 0.01196 Eigenvalues --- 0.02170 0.02395 0.02529 0.02639 0.02689 Eigenvalues --- 0.03171 0.03982 0.05155 0.05524 0.07663 Eigenvalues --- 0.09453 0.09555 0.10071 0.10853 0.11010 Eigenvalues --- 0.11264 0.11351 0.11974 0.12879 0.15729 Eigenvalues --- 0.16948 0.18012 0.18959 0.19548 0.21470 Eigenvalues --- 0.23088 0.25226 0.25764 0.26063 0.27175 Eigenvalues --- 0.27638 0.28768 0.31464 0.37395 0.38663 Eigenvalues --- 0.39770 0.47032 0.51648 0.53158 0.56313 Eigenvalues --- 0.59033 0.60032 0.66611 0.71326 0.81234 Eigenvalues --- 1.71703 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-4.62754111D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.89541 -2.62024 0.27027 0.72637 -0.27182 Iteration 1 RMS(Cart)= 0.00873886 RMS(Int)= 0.00005997 Iteration 2 RMS(Cart)= 0.00007175 RMS(Int)= 0.00000864 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65726 -0.00011 0.00061 -0.00025 0.00036 2.65762 R2 2.65796 -0.00008 -0.00032 0.00012 -0.00021 2.65775 R3 2.80912 0.00017 0.00048 -0.00007 0.00040 2.80952 R4 2.65651 -0.00018 -0.00023 0.00007 -0.00016 2.65636 R5 2.84137 -0.00033 -0.00011 0.00033 0.00021 2.84158 R6 2.05718 0.00000 -0.00007 -0.00002 -0.00009 2.05710 R7 2.63428 0.00002 0.00003 -0.00001 0.00003 2.63430 R8 2.63480 -0.00007 -0.00010 -0.00002 -0.00011 2.63469 R9 2.05935 -0.00001 0.00000 -0.00002 -0.00001 2.05934 R10 2.64562 0.00002 -0.00025 -0.00007 -0.00032 2.64531 R11 2.05667 0.00000 -0.00002 0.00001 -0.00001 2.05666 R12 2.05765 0.00000 0.00002 0.00001 0.00003 2.05768 R13 3.16688 -0.00002 0.00054 -0.00012 0.00043 3.16731 R14 2.76034 -0.00009 -0.00023 0.00028 0.00005 2.76038 R15 3.46269 -0.00052 0.00199 0.00014 0.00214 3.46482 R16 2.70329 0.00003 0.00065 -0.00014 0.00051 2.70380 R17 2.09441 -0.00027 -0.00070 0.00017 -0.00053 2.09387 R18 2.08642 0.00003 -0.00051 -0.00012 -0.00063 2.08579 R19 2.10057 0.00000 -0.00002 -0.00037 -0.00039 2.10018 R20 2.09978 0.00005 0.00007 0.00009 0.00016 2.09994 A1 2.08763 -0.00013 -0.00009 -0.00027 -0.00036 2.08727 A2 2.10770 0.00007 0.00167 0.00038 0.00202 2.10972 A3 2.08782 0.00005 -0.00158 -0.00010 -0.00166 2.08616 A4 2.08304 0.00025 -0.00016 0.00026 0.00010 2.08313 A5 2.15453 -0.00050 0.00129 -0.00010 0.00116 2.15569 A6 2.04562 0.00025 -0.00113 -0.00016 -0.00126 2.04436 A7 2.08923 0.00005 0.00029 -0.00011 0.00018 2.08942 A8 2.10341 -0.00004 0.00003 0.00015 0.00017 2.10358 A9 2.09054 -0.00001 -0.00032 -0.00004 -0.00035 2.09019 A10 2.10673 -0.00011 0.00022 -0.00009 0.00013 2.10686 A11 2.09054 0.00005 -0.00013 0.00014 0.00002 2.09056 A12 2.08591 0.00006 -0.00009 -0.00006 -0.00015 2.08576 A13 2.09204 -0.00004 -0.00013 -0.00004 -0.00018 2.09187 A14 2.09573 0.00002 0.00008 -0.00001 0.00007 2.09580 A15 2.09539 0.00002 0.00006 0.00006 0.00011 2.09551 A16 2.09347 0.00006 0.00015 0.00000 0.00014 2.09361 A17 2.09525 -0.00003 -0.00007 -0.00003 -0.00010 2.09514 A18 2.09446 -0.00003 -0.00007 0.00003 -0.00004 2.09442 A19 1.95359 0.00016 -0.00396 0.00036 -0.00360 1.94999 A20 1.68872 -0.00059 -0.00043 -0.00073 -0.00117 1.68755 A21 1.87239 0.00091 -0.00284 -0.00034 -0.00319 1.86921 A22 2.13126 0.00018 -0.00270 -0.00062 -0.00334 2.12792 A23 1.91290 0.00035 0.00156 0.00000 0.00154 1.91444 A24 1.96455 -0.00036 0.00020 -0.00032 -0.00012 1.96443 A25 1.88328 0.00009 0.00060 0.00059 0.00119 1.88447 A26 1.85923 0.00002 0.00096 -0.00058 0.00037 1.85961 A27 2.03438 0.00023 -0.00004 -0.00016 -0.00023 2.03415 A28 1.93792 -0.00032 -0.00080 -0.00037 -0.00117 1.93675 A29 1.93738 0.00040 0.00041 0.00022 0.00064 1.93802 A30 1.79760 -0.00011 -0.00163 0.00000 -0.00162 1.79598 A31 1.84117 -0.00036 0.00109 0.00005 0.00115 1.84232 A32 1.90663 0.00012 0.00101 0.00029 0.00130 1.90793 A33 3.82378 -0.00034 0.00116 -0.00090 0.00025 3.82404 A34 3.74251 0.00011 0.00155 0.00001 0.00156 3.74407 A35 4.16583 0.00013 0.00155 -0.00008 0.00146 4.16729 A36 4.23122 0.00013 0.00093 0.00023 0.00115 4.23237 D1 -0.00276 -0.00003 0.00097 -0.00066 0.00031 -0.00245 D2 3.13654 -0.00010 -0.00016 -0.00054 -0.00070 3.13584 D3 3.13021 -0.00001 0.00067 0.00002 0.00070 3.13091 D4 -0.01368 -0.00008 -0.00046 0.00015 -0.00031 -0.01398 D5 3.13176 0.00002 -0.00033 0.00047 0.00014 3.13190 D6 -0.00577 0.00004 -0.00029 0.00049 0.00020 -0.00557 D7 -0.00131 0.00000 -0.00006 -0.00021 -0.00026 -0.00157 D8 -3.13884 0.00002 -0.00002 -0.00019 -0.00020 -3.13904 D9 -0.68125 -0.00017 0.00936 0.00099 0.01036 -0.67089 D10 -2.81389 0.00003 0.01000 0.00147 0.01147 -2.80242 D11 2.45172 -0.00015 0.00908 0.00168 0.01076 2.46248 D12 0.31908 0.00004 0.00972 0.00215 0.01187 0.33095 D13 0.01020 0.00000 -0.00113 0.00054 -0.00059 0.00961 D14 -3.12897 -0.00002 -0.00072 0.00030 -0.00042 -3.12939 D15 -3.12924 0.00006 -0.00008 0.00043 0.00035 -3.12889 D16 0.01477 0.00004 0.00033 0.00018 0.00052 0.01529 D17 0.26348 -0.00018 -0.01558 -0.00334 -0.01893 0.24455 D18 -1.78711 0.00005 -0.01280 -0.00295 -0.01574 -1.80285 D19 2.37155 -0.00016 -0.01381 -0.00322 -0.01703 2.35452 D20 -2.88037 -0.00024 -0.01669 -0.00322 -0.01991 -2.90028 D21 1.35223 -0.00002 -0.01390 -0.00283 -0.01673 1.33550 D22 -0.77229 -0.00022 -0.01492 -0.00309 -0.01802 -0.79031 D23 0.00696 -0.00002 -0.00025 -0.00018 -0.00043 0.00652 D24 -3.14020 -0.00002 -0.00028 -0.00001 -0.00029 -3.14048 D25 -3.13057 0.00000 -0.00021 -0.00016 -0.00037 -3.13095 D26 0.00546 0.00001 -0.00024 0.00001 -0.00023 0.00523 D27 -0.00908 0.00002 0.00060 -0.00024 0.00036 -0.00872 D28 3.13911 -0.00001 0.00016 -0.00009 0.00007 3.13918 D29 3.13009 0.00004 0.00019 0.00000 0.00019 3.13029 D30 -0.00490 0.00001 -0.00025 0.00016 -0.00010 -0.00500 D31 0.00046 0.00000 0.00009 0.00006 0.00015 0.00061 D32 -3.13558 -0.00001 0.00013 -0.00012 0.00001 -3.13556 D33 3.13546 0.00002 0.00053 -0.00009 0.00044 3.13590 D34 -0.00058 0.00001 0.00057 -0.00027 0.00030 -0.00028 D35 1.07887 0.00045 -0.01636 -0.00444 -0.02080 1.05807 D36 -0.87111 -0.00033 -0.01187 -0.00381 -0.01566 -0.88677 D37 1.00685 0.00012 -0.00387 0.00045 -0.00342 1.00343 D38 -1.09521 -0.00021 -0.00288 -0.00055 -0.00344 -1.09864 D39 -1.00928 -0.00007 0.00136 0.00046 0.00182 -1.00746 D40 -3.11134 -0.00040 0.00234 -0.00054 0.00181 -3.10953 D41 0.31383 0.00045 0.02148 0.00531 0.02680 0.34063 D42 2.43993 0.00010 0.01925 0.00476 0.02401 2.46393 D43 -1.84460 0.00005 0.02012 0.00509 0.02521 -1.81938 Item Value Threshold Converged? Maximum Force 0.000911 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.038400 0.001800 NO RMS Displacement 0.008738 0.001200 NO Predicted change in Energy=-2.725757D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.909706 1.265106 0.223774 2 6 0 4.118330 2.270115 -0.360609 3 1 0 6.899255 0.711872 0.869061 4 6 0 6.286495 1.484869 0.408646 5 6 0 4.717781 3.481074 -0.748139 6 6 0 6.084888 3.688163 -0.569316 7 6 0 6.871348 2.686320 0.011492 8 1 0 4.109027 4.268935 -1.191148 9 1 0 6.538698 4.628899 -0.875175 10 1 0 7.938262 2.847712 0.157422 11 16 0 2.656163 0.282545 1.392152 12 8 0 1.986302 1.040184 0.055565 13 8 0 2.844794 1.212424 2.502775 14 6 0 4.308459 -0.023242 0.658560 15 1 0 4.177703 -0.701774 -0.207597 16 1 0 4.940261 -0.560940 1.386552 17 6 0 2.641715 2.126559 -0.605784 18 1 0 2.434497 1.925108 -1.678918 19 1 0 2.094279 3.040952 -0.291053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406350 0.000000 3 H 2.163508 3.416688 0.000000 4 C 1.406422 2.430906 1.088568 0.000000 5 C 2.427336 1.405683 3.878484 2.789955 0.000000 6 C 2.807356 2.433470 3.404472 2.419000 1.394219 7 C 2.431656 2.809056 2.152824 1.394012 2.417958 8 H 3.415565 2.164525 4.968152 3.879657 1.089755 9 H 3.895690 3.418600 4.302959 3.405397 2.156242 10 H 3.417777 3.897930 2.479471 2.156105 3.404804 11 S 2.721946 3.026638 4.296717 3.948693 4.365971 12 O 2.936865 2.496292 4.990659 4.337519 3.750315 13 O 3.075790 3.307501 4.399799 4.037934 4.384437 14 C 1.486734 2.516811 2.701283 2.499896 3.798233 15 H 2.142552 2.976417 3.250297 3.099704 4.252068 16 H 2.165048 3.426808 2.392803 2.637040 4.576492 17 C 2.563991 1.503698 4.722621 3.837350 2.482947 18 H 3.191003 2.166162 5.281875 4.403365 2.915607 19 H 3.368279 2.166981 5.464272 4.526107 2.699147 6 7 8 9 10 6 C 0.000000 7 C 1.399838 0.000000 8 H 2.151279 3.403150 0.000000 9 H 1.088336 2.161121 2.476432 0.000000 10 H 2.160903 1.088875 4.301344 2.489511 0.000000 11 S 5.215530 5.045012 4.967451 6.253451 6.000434 12 O 4.919419 5.155132 4.060184 5.871070 6.221203 13 O 5.105413 4.959032 4.958388 6.060344 5.841084 14 C 4.293939 3.785343 4.678032 5.382260 4.654996 15 H 4.799973 4.333925 5.067548 5.868222 5.184004 16 H 4.815649 4.020521 5.537435 5.882588 4.702944 17 C 3.780923 4.310934 2.661847 4.639046 5.399626 18 H 4.202967 4.808593 2.921557 4.980055 5.874928 19 H 4.052317 4.799759 2.525337 4.755590 5.864351 11 12 13 14 15 11 S 0.000000 12 O 1.676066 0.000000 13 O 1.460732 2.599137 0.000000 14 C 1.833506 2.624288 2.659006 0.000000 15 H 2.417264 2.811745 3.575880 1.108031 0.000000 16 H 2.434872 3.614001 2.963403 1.103751 1.772750 17 C 2.718887 1.430790 3.246540 2.999707 3.243035 18 H 3.489788 1.998099 4.261785 3.573738 3.479089 19 H 3.279893 2.033439 3.422317 3.897902 4.284345 16 17 18 19 16 H 0.000000 17 C 4.058987 0.000000 18 H 4.675083 1.111367 0.000000 19 H 4.887494 1.111241 1.813015 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 0.524813 -0.608624 -0.408686 2 6 0 0.630787 0.774382 -0.176555 3 1 0 1.572120 -2.501747 -0.410273 4 6 0 1.654124 -1.429721 -0.239932 5 6 0 1.865759 1.313245 0.223963 6 6 0 2.982882 0.493948 0.380921 7 6 0 2.875930 -0.882287 0.148365 8 1 0 1.952844 2.382264 0.416779 9 1 0 3.934608 0.922445 0.689280 10 1 0 3.745490 -1.525175 0.275690 11 16 0 -2.145789 -0.403514 0.075883 12 8 0 -1.821646 1.157217 -0.442043 13 8 0 -1.883680 -0.564770 1.503830 14 6 0 -0.768112 -1.216374 -0.820224 15 1 0 -0.935233 -1.073555 -1.906228 16 1 0 -0.801687 -2.304361 -0.637400 17 6 0 -0.516229 1.733413 -0.336946 18 1 0 -0.422885 2.310533 -1.282121 19 1 0 -0.569742 2.438347 0.520411 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0282194 0.7714902 0.6465002 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 344.1550848510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002349 0.000130 -0.000252 Ang= 0.27 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) = -0.775301367569E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104397 0.000045454 0.000346591 2 6 0.000224542 0.000031374 -0.000368868 3 1 0.000025965 -0.000011864 0.000007732 4 6 0.000043341 -0.000001596 -0.000068886 5 6 -0.000087827 -0.000089448 -0.000118968 6 6 -0.000004386 0.000066190 -0.000018535 7 6 0.000058438 -0.000025527 0.000025560 8 1 -0.000006919 -0.000009598 -0.000014998 9 1 0.000003609 0.000004968 -0.000005511 10 1 0.000002183 -0.000004154 0.000004785 11 16 0.001702586 0.000606596 -0.000119165 12 8 0.000176951 -0.000203121 -0.000603329 13 8 -0.000657921 -0.000255382 0.000617247 14 6 -0.002092917 0.000110992 -0.000740956 15 1 0.000151157 -0.000233242 0.000363460 16 1 0.000345669 0.000072576 0.000053964 17 6 0.000398136 0.000165500 0.000502744 18 1 -0.000018395 -0.000033860 -0.000129912 19 1 -0.000159817 -0.000235857 0.000267044 ------------------------------------------------------------------- Cartesian Forces: Max 0.002092917 RMS 0.000436345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001312550 RMS 0.000254403 Search for a local minimum. Step number 47 out of a maximum of 109 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 38 39 40 41 42 43 44 45 46 47 DE= -1.53D-05 DEPred=-2.73D-06 R= 5.60D+00 TightC=F SS= 1.41D+00 RLast= 7.14D-02 DXNew= 2.0182D+00 2.1432D-01 Trust test= 5.60D+00 RLast= 7.14D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 -1 1 0 -1 1 0 0 -1 0 0 0 1 0 0 -1 ITU= 0 0 1 0 1 1 0 Eigenvalues --- 0.00120 0.00675 0.00894 0.01028 0.01193 Eigenvalues --- 0.02143 0.02433 0.02532 0.02680 0.02700 Eigenvalues --- 0.03176 0.04001 0.05131 0.05480 0.07400 Eigenvalues --- 0.08041 0.09569 0.10156 0.10889 0.11011 Eigenvalues --- 0.11257 0.11348 0.11643 0.13093 0.15752 Eigenvalues --- 0.16633 0.18029 0.18786 0.19766 0.21328 Eigenvalues --- 0.23044 0.25212 0.25642 0.26056 0.26911 Eigenvalues --- 0.27635 0.27841 0.30241 0.34795 0.37713 Eigenvalues --- 0.40306 0.47445 0.48919 0.53124 0.56378 Eigenvalues --- 0.58966 0.59864 0.64268 0.70362 0.80919 Eigenvalues --- 1.80022 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-6.52362002D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.72304 -2.17624 0.18006 0.45687 -0.18374 Iteration 1 RMS(Cart)= 0.01445703 RMS(Int)= 0.00016158 Iteration 2 RMS(Cart)= 0.00018729 RMS(Int)= 0.00005047 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65762 -0.00025 0.00043 -0.00013 0.00028 2.65790 R2 2.65775 0.00009 -0.00010 0.00019 0.00008 2.65783 R3 2.80952 0.00013 0.00077 0.00008 0.00088 2.81040 R4 2.65636 -0.00009 -0.00026 0.00020 -0.00008 2.65628 R5 2.84158 -0.00031 0.00011 -0.00019 -0.00011 2.84147 R6 2.05710 0.00003 -0.00007 0.00001 -0.00006 2.05704 R7 2.63430 0.00006 0.00007 -0.00006 0.00003 2.63433 R8 2.63469 0.00004 -0.00004 -0.00011 -0.00015 2.63455 R9 2.05934 0.00000 -0.00005 0.00006 0.00001 2.05935 R10 2.64531 0.00010 -0.00041 0.00019 -0.00021 2.64510 R11 2.05666 0.00001 -0.00001 -0.00004 -0.00004 2.05662 R12 2.05768 0.00000 0.00002 -0.00001 0.00001 2.05769 R13 3.16731 0.00004 -0.00007 0.00055 0.00048 3.16778 R14 2.76038 0.00022 -0.00020 0.00024 0.00004 2.76043 R15 3.46482 -0.00097 0.00268 -0.00021 0.00251 3.46734 R16 2.70380 -0.00023 0.00075 -0.00033 0.00038 2.70418 R17 2.09387 -0.00016 -0.00040 0.00035 -0.00006 2.09382 R18 2.08579 0.00020 -0.00078 0.00001 -0.00077 2.08501 R19 2.10018 0.00014 -0.00035 0.00055 0.00020 2.10038 R20 2.09994 -0.00004 0.00015 -0.00023 -0.00008 2.09986 A1 2.08727 -0.00010 -0.00074 0.00005 -0.00069 2.08659 A2 2.10972 0.00001 0.00309 0.00053 0.00353 2.11326 A3 2.08616 0.00009 -0.00235 -0.00058 -0.00284 2.08332 A4 2.08313 0.00023 0.00040 -0.00017 0.00026 2.08340 A5 2.15569 -0.00045 0.00120 0.00055 0.00159 2.15727 A6 2.04436 0.00022 -0.00160 -0.00037 -0.00185 2.04251 A7 2.08942 0.00002 0.00016 -0.00003 0.00014 2.08956 A8 2.10358 -0.00001 0.00037 0.00001 0.00036 2.10394 A9 2.09019 -0.00001 -0.00053 0.00002 -0.00050 2.08969 A10 2.10686 -0.00008 0.00003 0.00026 0.00026 2.10712 A11 2.09056 0.00003 0.00020 -0.00042 -0.00021 2.09035 A12 2.08576 0.00005 -0.00023 0.00016 -0.00005 2.08571 A13 2.09187 -0.00004 -0.00018 -0.00019 -0.00036 2.09151 A14 2.09580 0.00002 0.00002 0.00018 0.00019 2.09599 A15 2.09551 0.00002 0.00016 0.00001 0.00017 2.09568 A16 2.09361 0.00000 0.00012 0.00005 0.00017 2.09379 A17 2.09514 -0.00001 -0.00014 0.00002 -0.00012 2.09503 A18 2.09442 0.00000 0.00002 -0.00007 -0.00006 2.09436 A19 1.94999 0.00031 -0.00393 -0.00139 -0.00531 1.94468 A20 1.68755 -0.00053 -0.00100 -0.00024 -0.00139 1.68616 A21 1.86921 0.00131 -0.00381 0.00022 -0.00361 1.86560 A22 2.12792 0.00008 -0.00402 -0.00070 -0.00496 2.12297 A23 1.91444 0.00030 0.00216 0.00080 0.00290 1.91734 A24 1.96443 -0.00041 -0.00054 -0.00016 -0.00067 1.96376 A25 1.88447 0.00001 0.00236 0.00004 0.00240 1.88687 A26 1.85961 0.00008 -0.00085 -0.00025 -0.00111 1.85849 A27 2.03415 0.00019 -0.00013 -0.00009 -0.00047 2.03368 A28 1.93675 -0.00022 -0.00149 0.00037 -0.00107 1.93568 A29 1.93802 0.00032 0.00126 -0.00047 0.00085 1.93887 A30 1.79598 -0.00012 -0.00286 -0.00043 -0.00323 1.79275 A31 1.84232 -0.00027 0.00114 0.00072 0.00196 1.84428 A32 1.90793 0.00007 0.00210 -0.00009 0.00200 1.90993 A33 3.82404 -0.00034 -0.00139 -0.00041 -0.00179 3.82225 A34 3.74407 0.00008 0.00150 -0.00021 0.00129 3.74536 A35 4.16729 0.00003 0.00146 0.00029 0.00174 4.16903 A36 4.23237 0.00008 0.00235 0.00063 0.00294 4.23530 D1 -0.00245 -0.00006 -0.00012 -0.00006 -0.00018 -0.00263 D2 3.13584 -0.00012 -0.00087 0.00089 0.00004 3.13588 D3 3.13091 -0.00002 0.00045 0.00024 0.00068 3.13159 D4 -0.01398 -0.00008 -0.00029 0.00119 0.00090 -0.01308 D5 3.13190 0.00003 0.00019 0.00050 0.00068 3.13258 D6 -0.00557 0.00006 0.00022 0.00064 0.00085 -0.00472 D7 -0.00157 -0.00001 -0.00040 0.00020 -0.00020 -0.00176 D8 -3.13904 0.00002 -0.00037 0.00034 -0.00003 -3.13907 D9 -0.67089 -0.00024 0.01425 0.00268 0.01697 -0.65392 D10 -2.80242 -0.00004 0.01647 0.00279 0.01927 -2.78315 D11 2.46248 -0.00021 0.01483 0.00299 0.01784 2.48032 D12 0.33095 -0.00001 0.01705 0.00309 0.02014 0.35109 D13 0.00961 0.00002 0.00010 -0.00076 -0.00066 0.00895 D14 -3.12939 -0.00001 -0.00014 -0.00028 -0.00042 -3.12981 D15 -3.12889 0.00008 0.00079 -0.00166 -0.00087 -3.12976 D16 0.01529 0.00005 0.00055 -0.00117 -0.00063 0.01466 D17 0.24455 -0.00018 -0.02472 -0.00691 -0.03167 0.21288 D18 -1.80285 0.00002 -0.01974 -0.00657 -0.02630 -1.82916 D19 2.35452 -0.00015 -0.02226 -0.00638 -0.02870 2.32582 D20 -2.90028 -0.00024 -0.02545 -0.00598 -0.03145 -2.93173 D21 1.33550 -0.00004 -0.02047 -0.00564 -0.02608 1.30942 D22 -0.79031 -0.00020 -0.02299 -0.00545 -0.02848 -0.81879 D23 0.00652 -0.00002 -0.00029 -0.00039 -0.00067 0.00585 D24 -3.14048 -0.00002 -0.00020 -0.00034 -0.00055 -3.14103 D25 -3.13095 0.00001 -0.00027 -0.00025 -0.00051 -3.13145 D26 0.00523 0.00001 -0.00018 -0.00020 -0.00038 0.00485 D27 -0.00872 0.00002 -0.00017 0.00102 0.00085 -0.00788 D28 3.13918 -0.00001 -0.00034 0.00063 0.00028 3.13946 D29 3.13029 0.00005 0.00007 0.00054 0.00060 3.13089 D30 -0.00500 0.00002 -0.00010 0.00014 0.00004 -0.00496 D31 0.00061 -0.00002 0.00027 -0.00044 -0.00017 0.00044 D32 -3.13556 -0.00002 0.00018 -0.00049 -0.00030 -3.13587 D33 3.13590 0.00001 0.00044 -0.00005 0.00039 3.13629 D34 -0.00028 0.00001 0.00035 -0.00009 0.00026 -0.00002 D35 1.05807 0.00084 -0.02490 -0.00418 -0.02906 1.02901 D36 -0.88677 -0.00045 -0.01909 -0.00392 -0.02292 -0.90970 D37 1.00343 0.00026 -0.00583 -0.00171 -0.00757 0.99586 D38 -1.09864 -0.00009 -0.00796 -0.00218 -0.01016 -1.10880 D39 -1.00746 -0.00022 -0.00014 -0.00018 -0.00031 -1.00777 D40 -3.10953 -0.00057 -0.00227 -0.00064 -0.00290 -3.11243 D41 0.34063 0.00046 0.03406 0.00805 0.04208 0.38271 D42 2.46393 0.00021 0.03003 0.00814 0.03813 2.50207 D43 -1.81938 0.00013 0.03161 0.00814 0.03975 -1.77963 Item Value Threshold Converged? Maximum Force 0.001313 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.062885 0.001800 NO RMS Displacement 0.014450 0.001200 NO Predicted change in Energy=-9.395429D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.909670 1.265689 0.226117 2 6 0 4.118324 2.271193 -0.357810 3 1 0 6.900880 0.711153 0.865461 4 6 0 6.287353 1.484143 0.406133 5 6 0 4.718455 3.480520 -0.749218 6 6 0 6.086148 3.686465 -0.574197 7 6 0 6.872644 2.684357 0.005842 8 1 0 4.109478 4.268248 -1.192174 9 1 0 6.540368 4.626073 -0.882822 10 1 0 7.940176 2.844462 0.148693 11 16 0 2.648054 0.272783 1.379930 12 8 0 1.991286 1.025071 0.033542 13 8 0 2.821394 1.212560 2.484728 14 6 0 4.312076 -0.023244 0.665775 15 1 0 4.199865 -0.711509 -0.195251 16 1 0 4.938532 -0.548412 1.406798 17 6 0 2.640723 2.132119 -0.599240 18 1 0 2.429612 1.956611 -1.676273 19 1 0 2.092926 3.036599 -0.257775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406498 0.000000 3 H 2.163605 3.416538 0.000000 4 C 1.406463 2.430585 1.088537 0.000000 5 C 2.427615 1.405642 3.878087 2.789587 0.000000 6 C 2.807981 2.433547 3.404245 2.419039 1.394141 7 C 2.431955 2.808776 2.152505 1.394027 2.417544 8 H 3.415731 2.164364 4.967767 3.879299 1.089761 9 H 3.896293 3.418683 4.302681 3.405458 2.156272 10 H 3.417965 3.897658 2.478891 2.156054 3.404453 11 S 2.726180 3.029040 4.306202 3.957294 4.371431 12 O 2.934613 2.496051 4.989464 4.336562 3.752252 13 O 3.076531 3.298902 4.417651 4.050579 4.381882 14 C 1.487201 2.519862 2.698355 2.498269 3.800488 15 H 2.142590 2.988242 3.231805 3.088715 4.260155 16 H 2.164672 3.425895 2.393817 2.636652 4.574837 17 C 2.565158 1.503640 4.723709 3.837780 2.481461 18 H 3.201116 2.165422 5.291862 4.409285 2.901815 19 H 3.362190 2.167508 5.457635 4.521516 2.707764 6 7 8 9 10 6 C 0.000000 7 C 1.399729 0.000000 8 H 2.151183 3.402798 0.000000 9 H 1.088314 2.161109 2.476482 0.000000 10 H 2.160778 1.088883 4.301086 2.489503 0.000000 11 S 5.224207 5.054797 4.971441 6.262691 6.011326 12 O 4.921409 5.155740 4.062920 5.873763 6.221957 13 O 5.112323 4.972292 4.951363 6.068215 5.858506 14 C 4.294974 3.784590 4.680804 5.383269 4.653410 15 H 4.800401 4.326210 5.079371 5.868603 5.172346 16 H 4.814099 4.019237 5.535540 5.880777 4.701521 17 C 3.779890 4.310481 2.659297 4.637613 5.399170 18 H 4.192520 4.806210 2.898270 4.965270 5.872401 19 H 4.058112 4.799924 2.540973 4.764122 5.864510 11 12 13 14 15 11 S 0.000000 12 O 1.676318 0.000000 13 O 1.460756 2.594715 0.000000 14 C 1.834835 2.623880 2.656677 0.000000 15 H 2.420360 2.818844 3.575543 1.108001 0.000000 16 H 2.433387 3.612193 2.957233 1.103342 1.771663 17 C 2.715567 1.430993 3.223212 3.006538 3.268081 18 H 3.496193 1.995837 4.245119 3.598427 3.527901 19 H 3.260203 2.035053 3.373294 3.891042 4.300165 16 17 18 19 16 H 0.000000 17 C 4.060710 0.000000 18 H 4.698419 1.111472 0.000000 19 H 4.870378 1.111199 1.814350 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 0.526325 -0.613220 -0.398899 2 6 0 0.630423 0.771183 -0.173446 3 1 0 1.579552 -2.503167 -0.398218 4 6 0 1.659016 -1.430233 -0.232656 5 6 0 1.866144 1.314919 0.217929 6 6 0 2.986115 0.499358 0.373342 7 6 0 2.881304 -0.878020 0.147322 8 1 0 1.951440 2.385103 0.405042 9 1 0 3.938299 0.931639 0.674851 10 1 0 3.753059 -1.518242 0.273118 11 16 0 -2.150633 -0.403720 0.072340 12 8 0 -1.819465 1.148793 -0.466244 13 8 0 -1.890463 -0.538840 1.503375 14 6 0 -0.765354 -1.230498 -0.801765 15 1 0 -0.927017 -1.113432 -1.891640 16 1 0 -0.798641 -2.313764 -0.594909 17 6 0 -0.518234 1.728641 -0.330912 18 1 0 -0.415738 2.320693 -1.265972 19 1 0 -0.585848 2.418295 0.537747 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0356552 0.7699288 0.6453090 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 344.1529334688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003622 0.000389 -0.000219 Ang= 0.42 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) = -0.775496846559E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000267878 0.000021189 0.000444518 2 6 0.000330326 -0.000280677 -0.000256673 3 1 0.000022271 -0.000037704 0.000018259 4 6 0.000102258 0.000103773 -0.000074422 5 6 -0.000111399 -0.000014671 -0.000106857 6 6 0.000021817 0.000062376 -0.000041608 7 6 0.000154837 -0.000049641 0.000042838 8 1 -0.000006351 -0.000000891 -0.000017911 9 1 0.000000182 0.000012456 0.000001254 10 1 0.000002494 -0.000008473 0.000001888 11 16 0.002693783 0.000760520 -0.000732185 12 8 0.000069399 -0.000112867 -0.000841959 13 8 -0.000876697 -0.000193785 0.001180628 14 6 -0.002658621 0.000193233 -0.000754416 15 1 -0.000033962 -0.000098824 0.000376187 16 1 0.000582254 -0.000000197 0.000203919 17 6 0.000138912 -0.000273343 0.000510886 18 1 -0.000135070 0.000110954 -0.000163513 19 1 -0.000028554 -0.000193429 0.000209168 ------------------------------------------------------------------- Cartesian Forces: Max 0.002693783 RMS 0.000601331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001733362 RMS 0.000346032 Search for a local minimum. Step number 48 out of a maximum of 109 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 38 39 40 41 42 43 44 45 46 47 48 DE= -1.95D-05 DEPred=-9.40D-06 R= 2.08D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 2.0182D+00 3.4059D-01 Trust test= 2.08D+00 RLast= 1.14D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 -1 1 0 -1 1 0 0 -1 0 0 0 1 0 0 ITU= -1 0 0 1 0 1 1 0 Eigenvalues --- 0.00087 0.00662 0.00878 0.01030 0.01193 Eigenvalues --- 0.02151 0.02440 0.02527 0.02679 0.02753 Eigenvalues --- 0.03174 0.03957 0.04863 0.05431 0.07345 Eigenvalues --- 0.07509 0.09601 0.10204 0.10886 0.11011 Eigenvalues --- 0.11242 0.11308 0.11407 0.13157 0.15790 Eigenvalues --- 0.16407 0.17969 0.18973 0.19533 0.21338 Eigenvalues --- 0.23068 0.25137 0.25329 0.26030 0.26246 Eigenvalues --- 0.27396 0.27643 0.29593 0.33663 0.37607 Eigenvalues --- 0.40333 0.47237 0.47795 0.53834 0.56444 Eigenvalues --- 0.59028 0.59851 0.64290 0.70515 0.80151 Eigenvalues --- 1.90328 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-9.94851476D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.98211 -0.95807 -0.54323 0.59734 -0.07815 Iteration 1 RMS(Cart)= 0.01536680 RMS(Int)= 0.00017589 Iteration 2 RMS(Cart)= 0.00020480 RMS(Int)= 0.00005432 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65790 -0.00040 0.00016 -0.00019 -0.00006 2.65784 R2 2.65783 0.00019 0.00018 0.00011 0.00028 2.65811 R3 2.81040 -0.00009 0.00077 -0.00002 0.00078 2.81118 R4 2.65628 0.00001 -0.00010 0.00011 0.00000 2.65627 R5 2.84147 -0.00014 -0.00016 0.00037 0.00017 2.84164 R6 2.05704 0.00005 -0.00004 0.00002 -0.00002 2.05701 R7 2.63433 0.00005 0.00008 -0.00012 -0.00002 2.63431 R8 2.63455 0.00011 -0.00008 -0.00005 -0.00012 2.63443 R9 2.05935 0.00001 0.00001 -0.00003 -0.00002 2.05933 R10 2.64510 0.00013 -0.00014 -0.00004 -0.00016 2.64495 R11 2.05662 0.00001 -0.00005 0.00003 -0.00002 2.05659 R12 2.05769 0.00000 0.00002 -0.00002 0.00000 2.05769 R13 3.16778 0.00020 0.00003 0.00071 0.00075 3.16853 R14 2.76043 0.00066 -0.00014 0.00033 0.00019 2.76062 R15 3.46734 -0.00156 0.00174 -0.00032 0.00145 3.46879 R16 2.70418 -0.00049 0.00026 -0.00037 -0.00014 2.70404 R17 2.09382 -0.00023 0.00021 0.00009 0.00030 2.09412 R18 2.08501 0.00047 -0.00053 0.00005 -0.00048 2.08454 R19 2.10038 0.00017 0.00026 -0.00024 0.00002 2.10039 R20 2.09986 -0.00008 -0.00011 0.00007 -0.00004 2.09982 A1 2.08659 -0.00005 -0.00083 -0.00010 -0.00092 2.08566 A2 2.11326 -0.00007 0.00309 0.00063 0.00362 2.11688 A3 2.08332 0.00012 -0.00226 -0.00053 -0.00269 2.08063 A4 2.08340 0.00017 0.00052 0.00001 0.00057 2.08396 A5 2.15727 -0.00034 0.00093 0.00044 0.00120 2.15847 A6 2.04251 0.00016 -0.00145 -0.00045 -0.00176 2.04075 A7 2.08956 -0.00002 0.00014 -0.00015 0.00000 2.08955 A8 2.10394 0.00003 0.00035 0.00019 0.00052 2.10445 A9 2.08969 -0.00001 -0.00049 -0.00004 -0.00052 2.08917 A10 2.10712 -0.00006 0.00014 -0.00004 0.00006 2.10718 A11 2.09035 0.00003 -0.00016 0.00013 -0.00002 2.09033 A12 2.08571 0.00003 0.00002 -0.00008 -0.00005 2.08567 A13 2.09151 -0.00003 -0.00040 0.00012 -0.00028 2.09122 A14 2.09599 0.00001 0.00021 -0.00008 0.00013 2.09612 A15 2.09568 0.00002 0.00020 -0.00004 0.00015 2.09583 A16 2.09379 -0.00007 0.00024 -0.00019 0.00006 2.09384 A17 2.09503 0.00002 -0.00018 0.00012 -0.00007 2.09496 A18 2.09436 0.00004 -0.00006 0.00007 0.00001 2.09437 A19 1.94468 0.00054 -0.00369 -0.00101 -0.00468 1.94000 A20 1.68616 -0.00042 -0.00086 -0.00035 -0.00135 1.68481 A21 1.86560 0.00173 -0.00235 0.00013 -0.00224 1.86336 A22 2.12297 -0.00006 -0.00351 -0.00110 -0.00486 2.11811 A23 1.91734 0.00029 0.00255 0.00115 0.00363 1.92098 A24 1.96376 -0.00051 -0.00099 -0.00054 -0.00151 1.96224 A25 1.88687 -0.00019 0.00246 0.00015 0.00261 1.88947 A26 1.85849 0.00024 -0.00203 -0.00019 -0.00224 1.85626 A27 2.03368 0.00006 -0.00033 -0.00016 -0.00077 2.03291 A28 1.93568 -0.00010 -0.00083 0.00007 -0.00070 1.93498 A29 1.93887 0.00021 0.00101 -0.00045 0.00063 1.93949 A30 1.79275 -0.00008 -0.00304 -0.00009 -0.00306 1.78969 A31 1.84428 -0.00011 0.00129 0.00078 0.00217 1.84645 A32 1.90993 0.00000 0.00189 -0.00011 0.00176 1.91169 A33 3.82225 -0.00028 -0.00302 -0.00073 -0.00375 3.81850 A34 3.74536 0.00005 0.00043 -0.00004 0.00037 3.74573 A35 4.16903 -0.00007 0.00114 0.00078 0.00192 4.17094 A36 4.23530 -0.00003 0.00291 0.00040 0.00327 4.23857 D1 -0.00263 -0.00010 -0.00042 -0.00006 -0.00048 -0.00311 D2 3.13588 -0.00016 0.00015 0.00068 0.00085 3.13673 D3 3.13159 -0.00005 0.00058 0.00042 0.00101 3.13260 D4 -0.01308 -0.00011 0.00115 0.00117 0.00234 -0.01074 D5 3.13258 0.00004 0.00085 -0.00025 0.00060 3.13319 D6 -0.00472 0.00008 0.00114 -0.00047 0.00066 -0.00406 D7 -0.00176 -0.00001 -0.00016 -0.00073 -0.00089 -0.00265 D8 -3.13907 0.00003 0.00012 -0.00095 -0.00082 -3.13989 D9 -0.65392 -0.00030 0.01369 0.00354 0.01727 -0.63665 D10 -2.78315 -0.00016 0.01594 0.00351 0.01947 -2.76368 D11 2.48032 -0.00025 0.01471 0.00403 0.01877 2.49909 D12 0.35109 -0.00011 0.01695 0.00399 0.02096 0.37205 D13 0.00895 0.00006 -0.00057 0.00069 0.00011 0.00906 D14 -3.12981 0.00001 -0.00042 0.00037 -0.00005 -3.12986 D15 -3.12976 0.00011 -0.00111 -0.00001 -0.00113 -3.13090 D16 0.01466 0.00006 -0.00096 -0.00033 -0.00130 0.01337 D17 0.21288 -0.00020 -0.02528 -0.00847 -0.03376 0.17912 D18 -1.82916 -0.00006 -0.02044 -0.00830 -0.02872 -1.85787 D19 2.32582 -0.00013 -0.02297 -0.00790 -0.03091 2.29491 D20 -2.93173 -0.00025 -0.02472 -0.00774 -0.03246 -2.96419 D21 1.30942 -0.00011 -0.01987 -0.00757 -0.02741 1.28201 D22 -0.81879 -0.00019 -0.02240 -0.00717 -0.02960 -0.84839 D23 0.00585 -0.00001 -0.00085 0.00038 -0.00047 0.00538 D24 -3.14103 -0.00002 -0.00066 0.00035 -0.00031 -3.14134 D25 -3.13145 0.00002 -0.00057 0.00016 -0.00041 -3.13186 D26 0.00485 0.00001 -0.00037 0.00013 -0.00025 0.00460 D27 -0.00788 0.00001 0.00087 -0.00078 0.00009 -0.00779 D28 3.13946 -0.00002 0.00034 -0.00047 -0.00013 3.13933 D29 3.13089 0.00006 0.00072 -0.00046 0.00025 3.13114 D30 -0.00496 0.00003 0.00019 -0.00015 0.00003 -0.00493 D31 0.00044 -0.00003 -0.00015 0.00024 0.00009 0.00053 D32 -3.13587 -0.00002 -0.00034 0.00027 -0.00007 -3.13593 D33 3.13629 0.00000 0.00038 -0.00007 0.00031 3.13660 D34 -0.00002 0.00001 0.00019 -0.00004 0.00015 0.00013 D35 1.02901 0.00132 -0.02085 -0.00522 -0.02605 1.00296 D36 -0.90970 -0.00056 -0.01684 -0.00493 -0.02167 -0.93137 D37 0.99586 0.00042 -0.00711 -0.00204 -0.00918 0.98668 D38 -1.10880 0.00015 -0.01091 -0.00249 -0.01341 -1.12221 D39 -1.00777 -0.00047 -0.00218 -0.00085 -0.00302 -1.01079 D40 -3.11243 -0.00074 -0.00597 -0.00130 -0.00725 -3.11968 D41 0.38271 0.00046 0.03249 0.01005 0.04252 0.42523 D42 2.50207 0.00031 0.02905 0.00999 0.03901 2.54107 D43 -1.77963 0.00023 0.03037 0.01012 0.04051 -1.73912 Item Value Threshold Converged? Maximum Force 0.001733 0.000450 NO RMS Force 0.000346 0.000300 NO Maximum Displacement 0.066097 0.001800 NO RMS Displacement 0.015358 0.001200 NO Predicted change in Energy=-9.499914D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.909493 1.266748 0.228698 2 6 0 4.118681 2.272541 -0.355378 3 1 0 6.902215 0.711056 0.862726 4 6 0 6.288154 1.483904 0.403898 5 6 0 4.719470 3.480174 -0.750976 6 6 0 6.087858 3.684597 -0.580163 7 6 0 6.874224 2.682429 -0.000254 8 1 0 4.110431 4.267761 -1.194066 9 1 0 6.542657 4.622818 -0.892096 10 1 0 7.942402 2.841053 0.139389 11 16 0 2.639678 0.261759 1.366238 12 8 0 1.997093 1.010699 0.010678 13 8 0 2.794592 1.208502 2.467957 14 6 0 4.315398 -0.022669 0.673054 15 1 0 4.223456 -0.721926 -0.181699 16 1 0 4.936450 -0.534347 1.427564 17 6 0 2.639811 2.138090 -0.592174 18 1 0 2.423670 1.990053 -1.672339 19 1 0 2.092231 3.031639 -0.222798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406466 0.000000 3 H 2.163729 3.416148 0.000000 4 C 1.406613 2.430033 1.088525 0.000000 5 C 2.427987 1.405639 3.877683 2.789193 0.000000 6 C 2.808700 2.433534 3.403976 2.418996 1.394078 7 C 2.432435 2.808405 2.152169 1.394015 2.417219 8 H 3.415968 2.164341 4.967354 3.878895 1.089748 9 H 3.897000 3.418703 4.302391 3.405459 2.156284 10 H 3.418325 3.897286 2.478324 2.156004 3.404192 11 S 2.730578 3.032269 4.315624 3.966247 4.377935 12 O 2.931752 2.495472 4.987584 4.334946 3.753633 13 O 3.080662 3.294937 4.438106 4.067083 4.384880 14 C 1.487615 2.522768 2.695542 2.496793 3.802768 15 H 2.143338 3.001328 3.212477 3.077595 4.269397 16 H 2.163782 3.424361 2.394641 2.635970 4.572690 17 C 2.566033 1.503731 4.724537 3.838037 2.480199 18 H 3.211920 2.165006 5.302806 4.416015 2.887918 19 H 3.354944 2.168019 5.449716 4.515972 2.717082 6 7 8 9 10 6 C 0.000000 7 C 1.399645 0.000000 8 H 2.151087 3.402501 0.000000 9 H 1.088303 2.161117 2.476484 0.000000 10 H 2.160707 1.088883 4.300884 2.489566 0.000000 11 S 5.233951 5.065404 4.976578 6.273129 6.023022 12 O 4.922722 5.155697 4.065227 5.875760 6.222014 13 O 5.125201 4.990784 4.949840 6.082392 5.881105 14 C 4.296044 3.783978 4.683582 5.384322 4.651973 15 H 4.801272 4.318463 5.092606 5.869382 5.160278 16 H 4.812089 4.017622 5.533128 5.878527 4.699837 17 C 3.779003 4.310096 2.657160 4.636382 5.398779 18 H 4.182177 4.804444 2.874346 4.950383 5.870517 19 H 4.064370 4.799888 2.558221 4.773479 5.864470 11 12 13 14 15 11 S 0.000000 12 O 1.676713 0.000000 13 O 1.460857 2.591013 0.000000 14 C 1.835604 2.623191 2.655243 0.000000 15 H 2.423241 2.827665 3.576154 1.108158 0.000000 16 H 2.431605 3.610339 2.950847 1.103089 1.770105 17 C 2.712194 1.430919 3.201951 3.012852 3.294861 18 H 3.502372 1.993402 4.229711 3.623611 3.579953 19 H 3.239902 2.036605 3.325252 3.882502 4.316602 16 17 18 19 16 H 0.000000 17 C 4.061504 0.000000 18 H 4.721870 1.111481 0.000000 19 H 4.850725 1.111175 1.815467 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 0.528024 -0.617620 -0.388234 2 6 0 0.631116 0.767955 -0.169829 3 1 0 1.586354 -2.504854 -0.385030 4 6 0 1.663882 -1.431012 -0.224594 5 6 0 1.867743 1.316203 0.212270 6 6 0 2.990320 0.503916 0.365456 7 6 0 2.887034 -0.874607 0.146339 8 1 0 1.951727 2.387451 0.393723 9 1 0 3.943223 0.939622 0.659632 10 1 0 3.760735 -1.512531 0.270294 11 16 0 -2.155772 -0.403269 0.067128 12 8 0 -1.815427 1.141080 -0.490117 13 8 0 -1.902635 -0.513814 1.501634 14 6 0 -0.762532 -1.243660 -0.782617 15 1 0 -0.918268 -1.154505 -1.876149 16 1 0 -0.795492 -2.321661 -0.551028 17 6 0 -0.519318 1.724046 -0.323443 18 1 0 -0.407797 2.332539 -1.246855 19 1 0 -0.601252 2.396790 0.557132 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0435429 0.7679676 0.6437382 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 344.1263080149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003452 0.000591 -0.000046 Ang= 0.40 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) = -0.775700687018E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000304687 -0.000027536 0.000451301 2 6 0.000234537 -0.000475204 -0.000142399 3 1 0.000018560 -0.000057538 0.000024309 4 6 0.000139546 0.000150419 -0.000067169 5 6 -0.000062979 0.000004948 -0.000119287 6 6 0.000013295 0.000098665 -0.000044309 7 6 0.000210034 -0.000093680 0.000058881 8 1 -0.000017471 -0.000000900 -0.000019114 9 1 0.000000158 0.000015092 0.000005484 10 1 0.000002107 -0.000010736 -0.000001302 11 16 0.003435729 0.000883683 -0.001217245 12 8 -0.000083706 -0.000113634 -0.000985355 13 8 -0.001019157 -0.000162774 0.001560497 14 6 -0.002967151 0.000157154 -0.000692919 15 1 -0.000238993 0.000163263 0.000395193 16 1 0.000779879 -0.000069710 0.000381043 17 6 -0.000007846 -0.000570201 0.000491173 18 1 -0.000232505 0.000246689 -0.000231317 19 1 0.000100650 -0.000137999 0.000152535 ------------------------------------------------------------------- Cartesian Forces: Max 0.003435729 RMS 0.000730165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002029218 RMS 0.000424093 Search for a local minimum. Step number 49 out of a maximum of 109 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 39 40 41 42 43 44 45 46 47 48 49 DE= -2.04D-05 DEPred=-9.50D-06 R= 2.15D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 2.0182D+00 3.5095D-01 Trust test= 2.15D+00 RLast= 1.17D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 -1 1 0 -1 1 0 0 -1 0 0 0 1 0 ITU= 0 -1 0 0 1 0 1 1 0 Eigenvalues --- 0.00056 0.00640 0.00850 0.01029 0.01194 Eigenvalues --- 0.02169 0.02434 0.02522 0.02670 0.02757 Eigenvalues --- 0.03170 0.03845 0.04899 0.05411 0.07193 Eigenvalues --- 0.07715 0.09617 0.10256 0.10733 0.11009 Eigenvalues --- 0.11119 0.11254 0.11369 0.13138 0.15786 Eigenvalues --- 0.16356 0.17952 0.19025 0.19228 0.21347 Eigenvalues --- 0.22904 0.24285 0.25239 0.25895 0.26089 Eigenvalues --- 0.27300 0.27643 0.29091 0.33232 0.37521 Eigenvalues --- 0.40269 0.45986 0.48054 0.54255 0.56453 Eigenvalues --- 0.59111 0.59863 0.64942 0.71030 0.79789 Eigenvalues --- 1.75034 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-1.58565649D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.24071 -2.45449 -0.66764 1.03206 -0.15064 Iteration 1 RMS(Cart)= 0.03132794 RMS(Int)= 0.00069825 Iteration 2 RMS(Cart)= 0.00083448 RMS(Int)= 0.00015723 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00015723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65784 -0.00043 -0.00049 0.00008 -0.00051 2.65732 R2 2.65811 0.00024 0.00077 0.00010 0.00084 2.65895 R3 2.81118 -0.00030 0.00123 0.00000 0.00133 2.81251 R4 2.65627 0.00008 0.00016 0.00013 0.00025 2.65653 R5 2.84164 -0.00005 0.00025 0.00015 0.00028 2.84192 R6 2.05701 0.00006 0.00004 -0.00001 0.00002 2.05704 R7 2.63431 0.00002 -0.00010 -0.00007 -0.00013 2.63418 R8 2.63443 0.00015 -0.00017 -0.00015 -0.00029 2.63414 R9 2.05933 0.00002 -0.00004 0.00006 0.00001 2.05934 R10 2.64495 0.00017 -0.00005 0.00000 0.00002 2.64496 R11 2.05659 0.00001 -0.00003 -0.00003 -0.00005 2.05654 R12 2.05769 0.00000 -0.00003 0.00001 -0.00002 2.05767 R13 3.16853 0.00033 0.00137 0.00115 0.00256 3.17109 R14 2.76062 0.00096 0.00046 0.00031 0.00077 2.76139 R15 3.46879 -0.00203 0.00109 -0.00062 0.00058 3.46937 R16 2.70404 -0.00060 -0.00081 -0.00027 -0.00118 2.70287 R17 2.09412 -0.00039 0.00106 0.00006 0.00112 2.09524 R18 2.08454 0.00073 -0.00044 0.00028 -0.00016 2.08438 R19 2.10039 0.00024 0.00030 0.00010 0.00041 2.10080 R20 2.09982 -0.00011 -0.00020 -0.00004 -0.00025 2.09957 A1 2.08566 0.00003 -0.00155 -0.00005 -0.00158 2.08408 A2 2.11688 -0.00015 0.00571 0.00112 0.00652 2.12339 A3 2.08063 0.00012 -0.00414 -0.00107 -0.00493 2.07571 A4 2.08396 0.00007 0.00104 -0.00022 0.00094 2.08490 A5 2.15847 -0.00019 0.00155 0.00102 0.00203 2.16050 A6 2.04075 0.00011 -0.00258 -0.00080 -0.00297 2.03778 A7 2.08955 -0.00004 -0.00020 0.00002 -0.00015 2.08941 A8 2.10445 0.00004 0.00094 0.00007 0.00094 2.10539 A9 2.08917 0.00000 -0.00074 -0.00009 -0.00079 2.08838 A10 2.10718 -0.00001 0.00002 0.00034 0.00026 2.10744 A11 2.09033 -0.00001 -0.00003 -0.00033 -0.00031 2.09002 A12 2.08567 0.00002 0.00001 -0.00001 0.00005 2.08572 A13 2.09122 -0.00002 -0.00039 -0.00023 -0.00061 2.09061 A14 2.09612 0.00001 0.00019 0.00018 0.00036 2.09648 A15 2.09583 0.00001 0.00020 0.00005 0.00025 2.09608 A16 2.09384 -0.00011 -0.00006 0.00009 0.00006 2.09390 A17 2.09496 0.00004 -0.00001 -0.00002 -0.00004 2.09492 A18 2.09437 0.00006 0.00007 -0.00007 -0.00001 2.09436 A19 1.94000 0.00073 -0.00673 -0.00172 -0.00838 1.93162 A20 1.68481 -0.00026 -0.00188 -0.00004 -0.00229 1.68252 A21 1.86336 0.00197 -0.00187 0.00004 -0.00188 1.86148 A22 2.11811 -0.00021 -0.00739 -0.00177 -0.00987 2.10824 A23 1.92098 0.00029 0.00625 0.00227 0.00834 1.92932 A24 1.96224 -0.00056 -0.00300 -0.00103 -0.00398 1.95827 A25 1.88947 -0.00040 0.00422 -0.00013 0.00409 1.89357 A26 1.85626 0.00041 -0.00475 0.00014 -0.00465 1.85160 A27 2.03291 -0.00007 -0.00147 -0.00055 -0.00282 2.03009 A28 1.93498 0.00000 -0.00038 0.00030 0.00010 1.93509 A29 1.93949 0.00009 0.00056 -0.00058 0.00014 1.93964 A30 1.78969 -0.00002 -0.00474 -0.00031 -0.00482 1.78487 A31 1.84645 0.00006 0.00366 0.00133 0.00526 1.85171 A32 1.91169 -0.00007 0.00240 -0.00012 0.00223 1.91392 A33 3.81850 -0.00015 -0.00776 -0.00089 -0.00863 3.80987 A34 3.74573 0.00001 -0.00053 0.00001 -0.00056 3.74517 A35 4.17094 -0.00013 0.00283 0.00160 0.00442 4.17536 A36 4.23857 -0.00014 0.00567 0.00050 0.00604 4.24461 D1 -0.00311 -0.00012 -0.00126 0.00040 -0.00084 -0.00396 D2 3.13673 -0.00019 0.00243 0.00149 0.00399 3.14072 D3 3.13260 -0.00008 0.00153 0.00117 0.00271 3.13531 D4 -0.01074 -0.00014 0.00523 0.00225 0.00755 -0.00320 D5 3.13319 0.00005 0.00106 0.00049 0.00153 3.13472 D6 -0.00406 0.00009 0.00108 0.00054 0.00160 -0.00246 D7 -0.00265 0.00001 -0.00172 -0.00027 -0.00196 -0.00462 D8 -3.13989 0.00005 -0.00169 -0.00021 -0.00190 3.14139 D9 -0.63665 -0.00031 0.02699 0.00705 0.03415 -0.60249 D10 -2.76368 -0.00026 0.03042 0.00670 0.03717 -2.72651 D11 2.49909 -0.00026 0.02978 0.00781 0.03770 2.53679 D12 0.37205 -0.00022 0.03321 0.00746 0.04072 0.41277 D13 0.00906 0.00007 0.00088 -0.00122 -0.00034 0.00872 D14 -3.12986 0.00001 0.00036 -0.00077 -0.00040 -3.13026 D15 -3.13090 0.00013 -0.00258 -0.00223 -0.00484 -3.13574 D16 0.01337 0.00007 -0.00310 -0.00178 -0.00491 0.00846 D17 0.17912 -0.00021 -0.05428 -0.01526 -0.06956 0.10955 D18 -1.85787 -0.00013 -0.04682 -0.01471 -0.06146 -1.91933 D19 2.29491 -0.00011 -0.05000 -0.01436 -0.06448 2.23043 D20 -2.96419 -0.00028 -0.05066 -0.01420 -0.06485 -3.02903 D21 1.28201 -0.00020 -0.04319 -0.01365 -0.05674 1.22527 D22 -0.84839 -0.00017 -0.04637 -0.01330 -0.05976 -0.90815 D23 0.00538 -0.00001 -0.00048 -0.00068 -0.00116 0.00423 D24 -3.14134 -0.00003 -0.00029 -0.00046 -0.00074 3.14110 D25 -3.13186 0.00003 -0.00046 -0.00063 -0.00109 -3.13295 D26 0.00460 0.00002 -0.00027 -0.00041 -0.00068 0.00392 D27 -0.00779 0.00002 -0.00028 0.00108 0.00079 -0.00700 D28 3.13933 -0.00002 -0.00041 0.00061 0.00020 3.13954 D29 3.13114 0.00007 0.00024 0.00063 0.00085 3.13199 D30 -0.00493 0.00004 0.00011 0.00017 0.00027 -0.00466 D31 0.00053 -0.00005 0.00008 -0.00012 -0.00004 0.00049 D32 -3.13593 -0.00003 -0.00011 -0.00035 -0.00045 -3.13638 D33 3.13660 -0.00001 0.00021 0.00034 0.00055 3.13714 D34 0.00013 0.00001 0.00002 0.00012 0.00014 0.00027 D35 1.00296 0.00165 -0.03661 -0.00777 -0.04432 0.95864 D36 -0.93137 -0.00061 -0.03191 -0.00734 -0.03899 -0.97036 D37 0.98668 0.00052 -0.01602 -0.00497 -0.02108 0.96561 D38 -1.12221 0.00040 -0.02446 -0.00519 -0.02970 -1.15191 D39 -1.01079 -0.00069 -0.00761 -0.00312 -0.01070 -1.02149 D40 -3.11968 -0.00080 -0.01604 -0.00334 -0.01932 -3.13901 D41 0.42523 0.00043 0.06583 0.01704 0.08279 0.50802 D42 2.54107 0.00037 0.06113 0.01689 0.07792 2.61900 D43 -1.73912 0.00031 0.06319 0.01713 0.08035 -1.65877 Item Value Threshold Converged? Maximum Force 0.002029 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.134252 0.001800 NO RMS Displacement 0.031291 0.001200 NO Predicted change in Energy=-1.329297D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.909263 1.269485 0.233849 2 6 0 4.119795 2.275023 -0.351827 3 1 0 6.904584 0.711622 0.858817 4 6 0 6.289879 1.484075 0.400159 5 6 0 4.722205 3.478935 -0.756667 6 6 0 6.091713 3.680782 -0.593172 7 6 0 6.877639 2.678923 -0.012115 8 1 0 4.113113 4.265586 -1.201364 9 1 0 6.547768 4.616044 -0.911984 10 1 0 7.946952 2.834826 0.121717 11 16 0 2.623863 0.238415 1.337041 12 8 0 2.010324 0.984983 -0.034861 13 8 0 2.737499 1.193601 2.437044 14 6 0 4.321381 -0.020384 0.687412 15 1 0 4.270006 -0.740990 -0.153669 16 1 0 4.931582 -0.504843 1.468163 17 6 0 2.638176 2.150023 -0.577289 18 1 0 2.408775 2.058919 -1.661237 19 1 0 2.093448 3.019857 -0.151755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406194 0.000000 3 H 2.164048 3.415397 0.000000 4 C 1.407057 2.429063 1.088537 0.000000 5 C 2.428535 1.405774 3.876931 2.788426 0.000000 6 C 2.810072 2.433695 3.403667 2.418987 1.393925 7 C 2.433417 2.807889 2.151632 1.393948 2.416666 8 H 3.416184 2.164279 4.966621 3.878143 1.089756 9 H 3.898344 3.418948 4.302042 3.405504 2.156344 10 H 3.419126 3.896762 2.477468 2.155910 3.403737 11 S 2.739195 3.039385 4.333266 3.983603 4.391768 12 O 2.925233 2.492897 4.982687 4.330465 3.754344 13 O 3.094573 3.295150 4.481931 4.105202 4.400182 14 C 1.488317 2.527755 2.690381 2.494172 3.806739 15 H 2.144954 3.026245 3.174304 3.055737 4.286707 16 H 2.161543 3.420382 2.396628 2.634653 4.567734 17 C 2.567318 1.503879 4.725847 3.838467 2.478177 18 H 3.235273 2.165374 5.327117 4.432016 2.861232 19 H 3.337859 2.168153 5.431044 4.502585 2.736244 6 7 8 9 10 6 C 0.000000 7 C 1.399653 0.000000 8 H 2.150989 3.402120 0.000000 9 H 1.088274 2.161254 2.476713 0.000000 10 H 2.160698 1.088874 4.300690 2.489777 0.000000 11 S 5.253723 5.086345 4.987933 6.294345 6.045961 12 O 4.923087 5.153707 4.067531 5.877273 6.220127 13 O 5.159364 5.034413 4.956554 6.119416 5.932349 14 C 4.297976 3.782862 4.688325 5.386216 4.649408 15 H 4.802484 4.302974 5.117430 5.870353 5.136363 16 H 4.807751 4.014315 5.527501 5.873724 4.696676 17 C 3.777617 4.309547 2.653397 4.634456 5.398209 18 H 4.163560 4.803618 2.825886 4.922553 5.869613 19 H 4.076493 4.798355 2.594719 4.792361 5.862809 11 12 13 14 15 11 S 0.000000 12 O 1.678067 0.000000 13 O 1.461267 2.585076 0.000000 14 C 1.835910 2.621722 2.653989 0.000000 15 H 2.427187 2.845920 3.578129 1.108751 0.000000 16 H 2.428002 3.607272 2.938953 1.103004 1.767423 17 C 2.705385 1.430295 3.163987 3.023791 3.346681 18 H 3.514281 1.989272 4.201516 3.673923 3.684621 19 H 3.199105 2.039923 3.232939 3.861470 4.345271 16 17 18 19 16 H 0.000000 17 C 4.061021 0.000000 18 H 4.767659 1.111696 0.000000 19 H 4.806521 1.111044 1.816967 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 0.531774 -0.625536 -0.366560 2 6 0 0.633721 0.762006 -0.162319 3 1 0 1.598491 -2.508396 -0.358851 4 6 0 1.673214 -1.432918 -0.208261 5 6 0 1.872645 1.318082 0.201063 6 6 0 2.999589 0.511381 0.350246 7 6 0 2.898314 -0.869409 0.144839 8 1 0 1.954661 2.391394 0.370891 9 1 0 3.954106 0.952931 0.630019 10 1 0 3.775313 -1.503472 0.265183 11 16 0 -2.165676 -0.401793 0.054027 12 8 0 -1.803982 1.127462 -0.534585 13 8 0 -1.934882 -0.467671 1.495448 14 6 0 -0.756970 -1.266933 -0.744499 15 1 0 -0.900451 -1.232606 -1.843390 16 1 0 -0.789381 -2.333488 -0.465164 17 6 0 -0.520405 1.715475 -0.305646 18 1 0 -0.392616 2.360101 -1.202304 19 1 0 -0.629687 2.351005 0.599108 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0593231 0.7637251 0.6402029 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 344.0430692179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.006214 0.001469 0.000150 Ang= 0.73 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) = -0.776169304175E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000274300 -0.000149411 0.000379803 2 6 0.000131384 -0.000607458 0.000040054 3 1 0.000007108 -0.000070119 0.000030232 4 6 0.000147184 0.000225722 -0.000072069 5 6 0.000010898 0.000030827 -0.000123854 6 6 0.000000988 0.000066696 -0.000041662 7 6 0.000236510 -0.000146570 0.000068281 8 1 -0.000016627 -0.000001412 -0.000015295 9 1 -0.000001530 0.000014502 0.000010801 10 1 -0.000001197 -0.000011700 -0.000003817 11 16 0.004348334 0.001172093 -0.001843353 12 8 -0.000442028 -0.000285665 -0.001114837 13 8 -0.001173917 -0.000208024 0.001937831 14 6 -0.003123948 -0.000101971 -0.000517863 15 1 -0.000600263 0.000717294 0.000445303 16 1 0.001022286 -0.000161623 0.000674651 17 6 -0.000183151 -0.000931794 0.000259042 18 1 -0.000327044 0.000440071 -0.000210425 19 1 0.000239314 0.000008540 0.000097177 ------------------------------------------------------------------- Cartesian Forces: Max 0.004348334 RMS 0.000890622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002608336 RMS 0.000531680 Search for a local minimum. Step number 50 out of a maximum of 109 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 45 46 47 48 49 50 DE= -4.69D-05 DEPred=-1.33D-05 R= 3.53D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 2.0182D+00 7.0242D-01 Trust test= 3.53D+00 RLast= 2.34D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 -1 1 0 -1 1 0 0 -1 0 0 0 1 ITU= 0 0 -1 0 0 1 0 1 1 0 Eigenvalues --- 0.00036 0.00612 0.00830 0.01028 0.01195 Eigenvalues --- 0.02174 0.02420 0.02522 0.02663 0.02744 Eigenvalues --- 0.03168 0.03784 0.05012 0.05398 0.07151 Eigenvalues --- 0.07911 0.09607 0.10237 0.10712 0.10948 Eigenvalues --- 0.11012 0.11263 0.11363 0.13088 0.15768 Eigenvalues --- 0.16289 0.17839 0.18905 0.19140 0.21318 Eigenvalues --- 0.22605 0.23538 0.25219 0.25839 0.26079 Eigenvalues --- 0.27264 0.27643 0.28831 0.32951 0.37502 Eigenvalues --- 0.40315 0.45305 0.48204 0.53848 0.56495 Eigenvalues --- 0.59041 0.59842 0.65292 0.72219 0.80130 Eigenvalues --- 1.60536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-2.53985673D-05. DidBck=F Rises=F RFO-DIIS coefs: 5.47110 -9.06860 2.53892 4.18064 -2.12206 Iteration 1 RMS(Cart)= 0.07016595 RMS(Int)= 0.00334521 Iteration 2 RMS(Cart)= 0.00407405 RMS(Int)= 0.00046502 Iteration 3 RMS(Cart)= 0.00000959 RMS(Int)= 0.00046496 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65732 -0.00038 -0.00184 0.00002 -0.00218 2.65514 R2 2.65895 0.00022 0.00185 0.00014 0.00192 2.66087 R3 2.81251 -0.00057 0.00137 0.00065 0.00226 2.81477 R4 2.65653 0.00015 0.00097 -0.00007 0.00078 2.65730 R5 2.84192 0.00018 0.00113 0.00044 0.00119 2.84310 R6 2.05704 0.00007 0.00013 0.00004 0.00017 2.05721 R7 2.63418 -0.00007 -0.00047 -0.00018 -0.00053 2.63365 R8 2.63414 0.00017 -0.00068 -0.00001 -0.00061 2.63353 R9 2.05934 0.00001 0.00012 -0.00011 0.00001 2.05936 R10 2.64496 0.00015 0.00055 -0.00027 0.00049 2.64545 R11 2.05654 0.00001 -0.00008 0.00002 -0.00006 2.05648 R12 2.05767 0.00000 -0.00005 -0.00004 -0.00009 2.05758 R13 3.17109 0.00050 0.00792 0.00125 0.00933 3.18041 R14 2.76139 0.00123 0.00259 -0.00005 0.00253 2.76393 R15 3.46937 -0.00261 -0.00474 -0.00087 -0.00531 3.46405 R16 2.70287 -0.00056 -0.00433 0.00040 -0.00418 2.69869 R17 2.09524 -0.00078 0.00262 -0.00022 0.00241 2.09764 R18 2.08438 0.00111 0.00173 0.00012 0.00185 2.08623 R19 2.10080 0.00024 0.00050 -0.00044 0.00005 2.10085 R20 2.09957 -0.00007 -0.00040 0.00040 0.00000 2.09957 A1 2.08408 0.00014 -0.00217 -0.00052 -0.00261 2.08148 A2 2.12339 -0.00024 0.00951 0.00277 0.01125 2.13464 A3 2.07571 0.00011 -0.00733 -0.00225 -0.00865 2.06705 A4 2.08490 -0.00010 0.00126 0.00016 0.00178 2.08668 A5 2.16050 0.00003 0.00278 0.00085 0.00193 2.16243 A6 2.03778 0.00007 -0.00407 -0.00102 -0.00383 2.03395 A7 2.08941 -0.00007 -0.00055 -0.00021 -0.00065 2.08876 A8 2.10539 0.00006 0.00144 0.00057 0.00179 2.10718 A9 2.08838 0.00001 -0.00089 -0.00036 -0.00114 2.08724 A10 2.10744 0.00003 0.00059 -0.00004 0.00024 2.10768 A11 2.09002 -0.00003 -0.00084 0.00015 -0.00054 2.08949 A12 2.08572 0.00000 0.00025 -0.00011 0.00030 2.08602 A13 2.09061 0.00002 -0.00106 0.00018 -0.00085 2.08976 A14 2.09648 -0.00001 0.00077 -0.00017 0.00058 2.09707 A15 2.09608 -0.00001 0.00029 -0.00001 0.00027 2.09635 A16 2.09390 -0.00015 -0.00005 -0.00036 -0.00034 2.09357 A17 2.09492 0.00007 0.00013 0.00017 0.00026 2.09518 A18 2.09436 0.00009 -0.00007 0.00019 0.00008 2.09443 A19 1.93162 0.00102 -0.01265 -0.00238 -0.01477 1.91685 A20 1.68252 0.00006 -0.00369 0.00205 -0.00274 1.67978 A21 1.86148 0.00215 0.00255 0.00004 0.00249 1.86397 A22 2.10824 -0.00048 -0.01865 -0.00461 -0.02507 2.08317 A23 1.92932 0.00026 0.01787 0.00296 0.02030 1.94961 A24 1.95827 -0.00058 -0.00969 -0.00023 -0.00974 1.94853 A25 1.89357 -0.00075 0.00389 -0.00056 0.00339 1.89695 A26 1.85160 0.00068 -0.00744 0.00000 -0.00766 1.84395 A27 2.03009 -0.00025 -0.00858 -0.00043 -0.01129 2.01880 A28 1.93509 0.00014 0.00338 0.00054 0.00456 1.93965 A29 1.93964 -0.00009 -0.00261 -0.00117 -0.00334 1.93630 A30 1.78487 0.00005 -0.00430 -0.00135 -0.00491 1.77996 A31 1.85171 0.00032 0.01196 0.00192 0.01462 1.86633 A32 1.91392 -0.00015 0.00053 0.00059 0.00098 1.91490 A33 3.80987 0.00010 -0.01713 -0.00024 -0.01740 3.79248 A34 3.74517 -0.00007 -0.00355 -0.00057 -0.00427 3.74090 A35 4.17536 -0.00022 0.01045 0.00167 0.01192 4.18728 A36 4.24461 -0.00033 0.00837 0.00152 0.00944 4.25406 D1 -0.00396 -0.00015 -0.00051 -0.00042 -0.00086 -0.00481 D2 3.14072 -0.00022 0.01240 0.00086 0.01348 -3.12898 D3 3.13531 -0.00012 0.00756 0.00038 0.00801 -3.13986 D4 -0.00320 -0.00020 0.02048 0.00166 0.02235 0.01915 D5 3.13472 0.00005 0.00296 -0.00064 0.00228 3.13699 D6 -0.00246 0.00010 0.00275 -0.00079 0.00188 -0.00058 D7 -0.00462 0.00003 -0.00486 -0.00143 -0.00628 -0.01089 D8 3.14139 0.00008 -0.00507 -0.00158 -0.00667 3.13472 D9 -0.60249 -0.00024 0.06035 0.01479 0.07554 -0.52695 D10 -2.72651 -0.00040 0.06140 0.01421 0.07583 -2.65067 D11 2.53679 -0.00021 0.06838 0.01559 0.08435 2.62114 D12 0.41277 -0.00038 0.06942 0.01501 0.08464 0.49741 D13 0.00872 0.00009 -0.00192 0.00158 -0.00036 0.00836 D14 -3.13026 0.00002 -0.00161 0.00091 -0.00069 -3.13096 D15 -3.13574 0.00016 -0.01390 0.00040 -0.01365 3.13379 D16 0.00846 0.00009 -0.01360 -0.00028 -0.01398 -0.00553 D17 0.10955 -0.00025 -0.13078 -0.02367 -0.15443 -0.04488 D18 -1.91933 -0.00025 -0.12204 -0.02204 -0.14389 -2.06323 D19 2.23043 -0.00009 -0.12328 -0.02236 -0.14600 2.08443 D20 -3.02903 -0.00032 -0.11821 -0.02243 -0.14050 3.11365 D21 1.22527 -0.00032 -0.10947 -0.02080 -0.12996 1.09531 D22 -0.90815 -0.00016 -0.11071 -0.02111 -0.13207 -1.04022 D23 0.00423 0.00000 -0.00256 0.00086 -0.00167 0.00255 D24 3.14110 -0.00003 -0.00140 0.00057 -0.00081 3.14029 D25 -3.13295 0.00005 -0.00277 0.00071 -0.00207 -3.13502 D26 0.00392 0.00002 -0.00161 0.00042 -0.00120 0.00272 D27 -0.00700 0.00001 0.00215 -0.00152 0.00059 -0.00641 D28 3.13954 -0.00003 0.00107 -0.00111 -0.00002 3.13951 D29 3.13199 0.00008 0.00184 -0.00085 0.00092 3.13292 D30 -0.00466 0.00005 0.00077 -0.00044 0.00031 -0.00435 D31 0.00049 -0.00006 0.00011 0.00030 0.00043 0.00093 D32 -3.13638 -0.00003 -0.00105 0.00059 -0.00043 -3.13682 D33 3.13714 -0.00002 0.00118 -0.00012 0.00105 3.13819 D34 0.00027 0.00001 0.00002 0.00018 0.00019 0.00045 D35 0.95864 0.00202 -0.06273 -0.00950 -0.07207 0.88657 D36 -0.97036 -0.00064 -0.06075 -0.00984 -0.06983 -1.04018 D37 0.96561 0.00063 -0.04370 -0.01031 -0.05422 0.91139 D38 -1.15191 0.00084 -0.05749 -0.01024 -0.06774 -1.21965 D39 -1.02149 -0.00103 -0.02945 -0.00853 -0.03795 -1.05944 D40 -3.13901 -0.00083 -0.04325 -0.00846 -0.05147 3.09270 D41 0.50802 0.00032 0.14494 0.02575 0.17028 0.67830 D42 2.61900 0.00039 0.14152 0.02524 0.16639 2.78539 D43 -1.65877 0.00037 0.14472 0.02604 0.17086 -1.48791 Item Value Threshold Converged? Maximum Force 0.002608 0.000450 NO RMS Force 0.000532 0.000300 NO Maximum Displacement 0.292872 0.001800 NO RMS Displacement 0.070023 0.001200 NO Predicted change in Energy=-1.469445D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.909517 1.277821 0.245969 2 6 0 4.123445 2.280590 -0.346212 3 1 0 6.908780 0.716200 0.856846 4 6 0 6.293987 1.486829 0.395034 5 6 0 4.729584 3.475254 -0.773678 6 6 0 6.101372 3.671206 -0.625589 7 6 0 6.886045 2.671889 -0.037876 8 1 0 4.120801 4.258812 -1.224240 9 1 0 6.560473 4.598866 -0.961671 10 1 0 7.957531 2.822223 0.084031 11 16 0 2.593541 0.185040 1.266020 12 8 0 2.044639 0.939643 -0.134614 13 8 0 2.604352 1.141002 2.372925 14 6 0 4.331935 -0.011246 0.718570 15 1 0 4.366572 -0.771061 -0.089906 16 1 0 4.915799 -0.437412 1.552997 17 6 0 2.635586 2.174119 -0.542376 18 1 0 2.369793 2.212049 -1.621193 19 1 0 2.104212 2.983055 0.003226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405038 0.000000 3 H 2.164635 3.413613 0.000000 4 C 1.408071 2.427088 1.088628 0.000000 5 C 2.429150 1.406184 3.875550 2.786948 0.000000 6 C 2.812192 2.433940 3.403173 2.418734 1.393603 7 C 2.435295 2.807160 2.150759 1.393668 2.416015 8 H 3.416122 2.164325 4.965264 3.876684 1.089764 9 H 3.900434 3.419400 4.301560 3.405354 2.156385 10 H 3.420788 3.895984 2.476380 2.155778 3.403198 11 S 2.756523 3.054706 4.367018 4.018280 4.421375 12 O 2.909765 2.482811 4.969184 4.317048 3.747888 13 O 3.139498 3.316626 4.583346 4.200602 4.457180 14 C 1.489512 2.535693 2.681124 2.489689 3.813215 15 H 2.146048 3.072032 3.093720 3.008017 4.316308 16 H 2.156475 3.409157 2.405705 2.634954 4.555990 17 C 2.568189 1.504506 4.726895 3.838620 2.476142 18 H 3.287745 2.169232 5.383367 4.471064 2.807593 19 H 3.291881 2.166303 5.380630 4.466142 2.781802 6 7 8 9 10 6 C 0.000000 7 C 1.399912 0.000000 8 H 2.150889 3.401817 0.000000 9 H 1.088244 2.161627 2.477211 0.000000 10 H 2.160939 1.088826 4.300681 2.490326 0.000000 11 S 5.294943 5.129343 5.012937 6.338849 6.092965 12 O 4.915240 5.142884 4.063818 5.870834 6.209204 13 O 5.255680 5.146696 4.995994 6.223122 6.059874 14 C 4.300945 3.780860 4.696007 5.389129 4.645011 15 H 4.798982 4.266657 5.162048 5.865943 5.083004 16 H 4.799225 4.010050 5.513582 5.864520 4.694168 17 C 3.776224 4.309141 2.648914 4.632487 5.397733 18 H 4.128565 4.807794 2.722653 4.867613 5.873918 19 H 4.104419 4.792123 2.683442 4.837368 5.856086 11 12 13 14 15 11 S 0.000000 12 O 1.683002 0.000000 13 O 1.462607 2.577125 0.000000 14 C 1.833097 2.619893 2.655016 0.000000 15 H 2.428231 2.884421 3.581472 1.110024 0.000000 16 H 2.421299 3.603869 2.916584 1.103985 1.764115 17 C 2.688587 1.428083 3.093103 3.040297 3.446031 18 H 3.534802 1.983598 4.141876 3.777239 3.902680 19 H 3.108533 2.048922 3.042823 3.800040 4.384100 16 17 18 19 16 H 0.000000 17 C 4.050932 0.000000 18 H 4.855643 1.111725 0.000000 19 H 4.691099 1.111043 1.817614 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 0.541032 -0.640041 -0.317498 2 6 0 0.641712 0.750479 -0.142999 3 1 0 1.621532 -2.515650 -0.301481 4 6 0 1.692644 -1.437090 -0.172013 5 6 0 1.886047 1.320910 0.178859 6 6 0 3.021105 0.524187 0.316723 7 6 0 2.922578 -0.861126 0.140782 8 1 0 1.965107 2.397988 0.324589 9 1 0 3.979565 0.976315 0.564132 10 1 0 3.805722 -1.488231 0.251858 11 16 0 -2.184326 -0.397983 0.017537 12 8 0 -1.769103 1.102994 -0.620548 13 8 0 -2.025800 -0.380032 1.471416 14 6 0 -0.745128 -1.308162 -0.661086 15 1 0 -0.859967 -1.384842 -1.762488 16 1 0 -0.778107 -2.345685 -0.285266 17 6 0 -0.522015 1.697054 -0.258216 18 1 0 -0.365482 2.426227 -1.082676 19 1 0 -0.687778 2.240644 0.696483 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0949041 0.7540928 0.6318329 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 343.8192226398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.011319 0.003926 0.000716 Ang= 1.38 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) = -0.777617454369E-01 A.U. after 17 cycles NFock= 16 Conv=0.73D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040472 -0.000482015 0.000189531 2 6 -0.000237434 -0.000109642 0.000111723 3 1 -0.000007931 -0.000057824 0.000023791 4 6 0.000161053 0.000182606 -0.000079789 5 6 0.000204171 -0.000015649 -0.000140739 6 6 0.000001948 0.000019276 0.000011737 7 6 0.000121908 -0.000158613 0.000048746 8 1 -0.000007003 -0.000013920 -0.000012320 9 1 0.000002983 0.000001503 0.000012315 10 1 -0.000008497 -0.000008883 -0.000005377 11 16 0.004488663 0.001588736 -0.002219061 12 8 -0.001104151 -0.000850552 -0.000797852 13 8 -0.001139680 -0.000471525 0.001768037 14 6 -0.002282177 -0.000751447 -0.000017756 15 1 -0.001129880 0.001440849 0.000382329 16 1 0.001056747 -0.000180532 0.001019163 17 6 -0.000055398 -0.000795157 -0.000272387 18 1 -0.000344450 0.000517959 -0.000110085 19 1 0.000238654 0.000144830 0.000087996 ------------------------------------------------------------------- Cartesian Forces: Max 0.004488663 RMS 0.000917691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002695642 RMS 0.000574184 Search for a local minimum. Step number 51 out of a maximum of 109 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 50 51 DE= -1.45D-04 DEPred=-1.47D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 5.07D-01 DXNew= 2.0182D+00 1.5216D+00 Trust test= 9.86D-01 RLast= 5.07D-01 DXMaxT set to 1.52D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 -1 1 0 -1 1 0 0 -1 0 0 0 ITU= 1 0 0 -1 0 0 1 0 1 1 0 Eigenvalues --- 0.00032 0.00542 0.00773 0.01027 0.01194 Eigenvalues --- 0.02176 0.02393 0.02523 0.02655 0.02735 Eigenvalues --- 0.03168 0.03768 0.04932 0.05375 0.07109 Eigenvalues --- 0.07933 0.09506 0.10068 0.10527 0.10721 Eigenvalues --- 0.11009 0.11257 0.11354 0.12840 0.15508 Eigenvalues --- 0.16040 0.16988 0.18467 0.19191 0.19483 Eigenvalues --- 0.21460 0.22876 0.25228 0.25813 0.26101 Eigenvalues --- 0.27231 0.27643 0.28531 0.32012 0.35211 Eigenvalues --- 0.37565 0.40448 0.47464 0.51178 0.55001 Eigenvalues --- 0.56572 0.59066 0.59875 0.67456 0.73785 Eigenvalues --- 0.82841 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-6.60357248D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.46392 -2.92240 0.33894 -1.21936 2.33891 Iteration 1 RMS(Cart)= 0.03086337 RMS(Int)= 0.00246340 Iteration 2 RMS(Cart)= 0.00072404 RMS(Int)= 0.00235787 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00235787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65514 0.00021 -0.00303 0.00138 -0.00054 2.65460 R2 2.66087 0.00012 0.00108 -0.00015 0.00127 2.66214 R3 2.81477 -0.00065 -0.00157 0.00024 -0.00308 2.81168 R4 2.65730 0.00018 0.00095 -0.00056 0.00099 2.65830 R5 2.84310 0.00051 0.00139 -0.00064 0.00263 2.84574 R6 2.05721 0.00005 0.00038 -0.00009 0.00029 2.05749 R7 2.63365 -0.00017 -0.00063 0.00004 -0.00121 2.63244 R8 2.63353 0.00015 0.00001 -0.00011 -0.00045 2.63308 R9 2.05936 0.00000 0.00000 0.00005 0.00005 2.05941 R10 2.64545 0.00007 0.00135 -0.00066 -0.00028 2.64517 R11 2.05648 0.00000 0.00012 -0.00009 0.00002 2.05651 R12 2.05758 -0.00001 -0.00014 0.00014 0.00000 2.05758 R13 3.18041 0.00043 0.00797 0.00075 0.00881 3.18922 R14 2.76393 0.00102 0.00226 -0.00039 0.00188 2.76580 R15 3.46405 -0.00270 -0.01612 -0.00258 -0.02042 3.44364 R16 2.69869 0.00007 -0.00514 0.00266 -0.00067 2.69801 R17 2.09764 -0.00130 0.00169 -0.00131 0.00038 2.09802 R18 2.08623 0.00140 0.00529 0.00135 0.00665 2.09288 R19 2.10085 0.00021 -0.00099 0.00034 -0.00065 2.10021 R20 2.09957 0.00003 0.00059 -0.00011 0.00048 2.10005 A1 2.08148 0.00023 0.00112 -0.00071 0.00033 2.08181 A2 2.13464 -0.00025 -0.00535 0.00448 0.00314 2.13778 A3 2.06705 0.00002 0.00417 -0.00378 -0.00352 2.06353 A4 2.08668 -0.00035 -0.00002 -0.00002 -0.00181 2.08487 A5 2.16243 0.00015 -0.00518 -0.00059 0.00198 2.16441 A6 2.03395 0.00020 0.00503 0.00064 -0.00034 2.03361 A7 2.08876 -0.00006 -0.00106 0.00058 -0.00095 2.08781 A8 2.10718 0.00003 -0.00018 0.00006 0.00082 2.10800 A9 2.08724 0.00003 0.00124 -0.00064 0.00013 2.08737 A10 2.10768 0.00010 -0.00070 0.00067 0.00144 2.10912 A11 2.08949 -0.00006 0.00018 -0.00068 -0.00123 2.08825 A12 2.08602 -0.00004 0.00053 0.00000 -0.00021 2.08581 A13 2.08976 0.00010 0.00080 -0.00075 -0.00008 2.08968 A14 2.09707 -0.00004 -0.00027 0.00050 0.00029 2.09736 A15 2.09635 -0.00005 -0.00054 0.00026 -0.00021 2.09614 A16 2.09357 -0.00009 -0.00105 0.00077 -0.00068 2.09288 A17 2.09518 0.00004 0.00079 -0.00050 0.00050 2.09568 A18 2.09443 0.00005 0.00026 -0.00027 0.00019 2.09462 A19 1.91685 0.00120 0.00826 -0.00285 0.00443 1.92128 A20 1.67978 0.00056 0.00409 0.00630 0.01648 1.69626 A21 1.86397 0.00182 0.01734 0.00006 0.01838 1.88236 A22 2.08317 -0.00074 -0.00528 0.00026 0.00587 2.08904 A23 1.94961 0.00018 0.00670 0.00785 0.01713 1.96674 A24 1.94853 -0.00045 -0.00519 -0.00428 -0.01026 1.93827 A25 1.89695 -0.00115 -0.00955 -0.00106 -0.01075 1.88620 A26 1.84395 0.00096 0.00068 0.00097 0.00206 1.84601 A27 2.01880 -0.00038 -0.01046 -0.00009 0.00164 2.02045 A28 1.93965 0.00029 0.00980 -0.00100 0.00576 1.94541 A29 1.93630 -0.00023 -0.00778 0.00156 -0.00852 1.92779 A30 1.77996 0.00008 0.01081 0.00009 0.00741 1.78737 A31 1.86633 0.00047 0.00673 -0.00264 -0.00002 1.86631 A32 1.91490 -0.00019 -0.00847 0.00204 -0.00572 1.90917 A33 3.79248 0.00051 -0.00450 -0.00331 -0.00820 3.78428 A34 3.74090 -0.00019 -0.00887 -0.00010 -0.00869 3.73221 A35 4.18728 -0.00029 0.00479 0.00443 0.00965 4.19693 A36 4.25406 -0.00055 -0.00551 0.00189 -0.00204 4.25202 D1 -0.00481 -0.00013 0.00094 0.00111 0.00195 -0.00286 D2 -3.12898 -0.00022 0.01287 -0.00097 0.01140 -3.11758 D3 -3.13986 -0.00015 0.00505 0.00299 0.00800 -3.13186 D4 0.01915 -0.00023 0.01698 0.00090 0.01745 0.03661 D5 3.13699 0.00004 -0.00117 0.00168 0.00063 3.13763 D6 -0.00058 0.00009 -0.00231 0.00240 0.00026 -0.00031 D7 -0.01089 0.00005 -0.00487 -0.00009 -0.00514 -0.01603 D8 3.13472 0.00010 -0.00601 0.00064 -0.00551 3.12922 D9 -0.52695 0.00001 0.00176 0.02454 0.02524 -0.50171 D10 -2.65067 -0.00048 -0.01007 0.02409 0.01356 -2.63712 D11 2.62114 -0.00001 0.00576 0.02638 0.03122 2.65236 D12 0.49741 -0.00049 -0.00606 0.02594 0.01954 0.51695 D13 0.00836 0.00008 0.00139 -0.00421 -0.00285 0.00551 D14 -3.13096 0.00001 0.00060 -0.00311 -0.00258 -3.13353 D15 3.13379 0.00016 -0.00961 -0.00228 -0.01158 3.12221 D16 -0.00553 0.00009 -0.01039 -0.00118 -0.01131 -0.01683 D17 -0.04488 -0.00026 -0.01275 -0.02401 -0.03679 -0.08167 D18 -2.06323 -0.00032 -0.02734 -0.02335 -0.05169 -2.11492 D19 2.08443 -0.00011 -0.01796 -0.02636 -0.04243 2.04201 D20 3.11365 -0.00034 -0.00121 -0.02604 -0.02758 3.08607 D21 1.09531 -0.00040 -0.01580 -0.02537 -0.04248 1.05282 D22 -1.04022 -0.00019 -0.00642 -0.02838 -0.03322 -1.07344 D23 0.00255 0.00001 0.00134 -0.00287 -0.00162 0.00093 D24 3.14029 -0.00003 0.00152 -0.00196 -0.00049 3.13980 D25 -3.13502 0.00006 0.00021 -0.00215 -0.00199 -3.13701 D26 0.00272 0.00003 0.00039 -0.00124 -0.00086 0.00186 D27 -0.00641 0.00002 -0.00236 0.00377 0.00150 -0.00490 D28 3.13951 -0.00003 -0.00086 0.00194 0.00109 3.14060 D29 3.13292 0.00009 -0.00158 0.00267 0.00123 3.13414 D30 -0.00435 0.00004 -0.00008 0.00084 0.00082 -0.00353 D31 0.00093 -0.00006 0.00099 -0.00023 0.00073 0.00166 D32 -3.13682 -0.00003 0.00080 -0.00113 -0.00039 -3.13721 D33 3.13819 -0.00002 -0.00051 0.00161 0.00114 3.13934 D34 0.00045 0.00002 -0.00070 0.00070 0.00001 0.00047 D35 0.88657 0.00203 0.05628 0.00887 0.06395 0.95052 D36 -1.04018 -0.00050 0.03252 0.00684 0.03542 -1.00476 D37 0.91139 0.00057 -0.02066 -0.02635 -0.04597 0.86541 D38 -1.21965 0.00129 -0.01709 -0.02795 -0.04414 -1.26379 D39 -1.05944 -0.00137 -0.03584 -0.02566 -0.06204 -1.12148 D40 3.09270 -0.00065 -0.03227 -0.02726 -0.06020 3.03250 D41 0.67830 0.00004 -0.01751 0.01676 0.00118 0.67948 D42 2.78539 0.00024 -0.00292 0.01554 0.01433 2.79972 D43 -1.48791 0.00024 -0.00538 0.01685 0.01120 -1.47671 Item Value Threshold Converged? Maximum Force 0.002696 0.000450 NO RMS Force 0.000574 0.000300 NO Maximum Displacement 0.167976 0.001800 NO RMS Displacement 0.030965 0.001200 NO Predicted change in Energy=-2.016443D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.909330 1.285484 0.250758 2 6 0 4.125522 2.284228 -0.350479 3 1 0 6.907208 0.723701 0.866509 4 6 0 6.294983 1.492509 0.397944 5 6 0 4.737074 3.472131 -0.790620 6 6 0 6.108959 3.666367 -0.643406 7 6 0 6.890668 2.671252 -0.045061 8 1 0 4.130816 4.252184 -1.250635 9 1 0 6.570823 4.589279 -0.988685 10 1 0 7.962482 2.819912 0.076003 11 16 0 2.591139 0.152734 1.235057 12 8 0 2.039862 0.948608 -0.147288 13 8 0 2.535960 1.052113 2.388398 14 6 0 4.335130 -0.000955 0.729459 15 1 0 4.395475 -0.768615 -0.070323 16 1 0 4.918728 -0.405343 1.579425 17 6 0 2.633978 2.187862 -0.534169 18 1 0 2.350465 2.264291 -1.606059 19 1 0 2.119363 2.987139 0.041431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404753 0.000000 3 H 2.164778 3.413808 0.000000 4 C 1.408743 2.427657 1.088779 0.000000 5 C 2.428079 1.406711 3.874200 2.785439 0.000000 6 C 2.811981 2.435187 3.402400 2.417576 1.393366 7 C 2.435890 2.808755 2.150393 1.393029 2.415623 8 H 3.414904 2.164061 4.963954 3.875207 1.089791 9 H 3.900235 3.420535 4.300882 3.404234 2.156359 10 H 3.421512 3.897578 2.476409 2.155504 3.402894 11 S 2.761517 3.067820 4.369242 4.026687 4.441486 12 O 2.916467 2.484984 4.976890 4.324253 3.749266 13 O 3.202632 3.397979 4.640238 4.276226 4.561529 14 C 1.487879 2.536190 2.675723 2.486234 3.812417 15 H 2.141603 3.077534 3.068137 2.989997 4.315026 16 H 2.150428 3.404042 2.395212 2.625227 4.548068 17 C 2.570530 1.505899 4.729288 3.841264 2.477524 18 H 3.309627 2.174329 5.408412 4.491203 2.796377 19 H 3.274655 2.161562 5.359791 4.449362 2.789253 6 7 8 9 10 6 C 0.000000 7 C 1.399764 0.000000 8 H 2.150571 3.401402 0.000000 9 H 1.088257 2.161377 2.477072 0.000000 10 H 2.160922 1.088826 4.300353 2.490168 0.000000 11 S 5.315006 5.144666 5.035350 6.361276 6.108074 12 O 4.918322 5.148619 4.062398 5.872992 6.215229 13 O 5.365862 5.244694 5.101625 6.340059 6.157875 14 C 4.298892 3.777744 4.695924 5.387075 4.641334 15 H 4.788895 4.249625 5.164455 5.855130 5.061865 16 H 4.789201 3.999118 5.506596 5.854131 4.682626 17 C 3.778015 4.311880 2.648636 4.633803 5.400441 18 H 4.125384 4.818276 2.692154 4.857792 5.884963 19 H 4.104537 4.782533 2.704758 4.841847 5.845614 11 12 13 14 15 11 S 0.000000 12 O 1.687661 0.000000 13 O 1.463599 2.585833 0.000000 14 C 1.822294 2.634125 2.664216 0.000000 15 H 2.410089 2.916109 3.580245 1.110223 0.000000 16 H 2.418204 3.619751 2.907955 1.107502 1.768454 17 C 2.696988 1.427726 3.137026 3.046571 3.472576 18 H 3.548033 1.988846 4.178454 3.811152 3.967250 19 H 3.111457 2.048791 3.070201 3.783082 4.393047 16 17 18 19 16 H 0.000000 17 C 4.051183 0.000000 18 H 4.885718 1.111382 0.000000 19 H 4.659486 1.111300 1.813875 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 0.548149 -0.638914 -0.300254 2 6 0 0.656594 0.751486 -0.131853 3 1 0 1.618868 -2.520297 -0.285306 4 6 0 1.697243 -1.441639 -0.159640 5 6 0 1.907795 1.315356 0.176988 6 6 0 3.039301 0.513362 0.311024 7 6 0 2.932066 -0.872091 0.142615 8 1 0 1.994055 2.392828 0.315754 9 1 0 4.002056 0.961296 0.549270 10 1 0 3.812491 -1.503586 0.250345 11 16 0 -2.187697 -0.392323 -0.016860 12 8 0 -1.752709 1.125993 -0.611588 13 8 0 -2.125867 -0.395838 1.445429 14 6 0 -0.738416 -1.304859 -0.639447 15 1 0 -0.840304 -1.403142 -1.740607 16 1 0 -0.768966 -2.337748 -0.240990 17 6 0 -0.505126 1.704814 -0.228308 18 1 0 -0.341557 2.466310 -1.021113 19 1 0 -0.670523 2.215175 0.744915 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1042586 0.7460262 0.6233661 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 343.2424221013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.002857 0.003589 0.002081 Ang= -0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778856534973E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000262970 0.000850180 -0.000598192 2 6 -0.000589330 -0.000159776 0.000117007 3 1 0.000022442 -0.000013553 0.000015103 4 6 -0.000074750 -0.000107100 0.000013820 5 6 -0.000190384 -0.000075160 -0.000148090 6 6 -0.000180499 0.000190097 -0.000160766 7 6 0.000347810 -0.000120486 0.000048539 8 1 -0.000009555 0.000045594 -0.000026569 9 1 -0.000011798 0.000038184 -0.000022415 10 1 0.000024944 0.000003616 0.000017753 11 16 -0.001292297 0.002298600 -0.000859063 12 8 0.001155191 -0.001196163 -0.000179581 13 8 0.000448534 -0.000743946 -0.000454067 14 6 0.000382122 -0.001108767 0.000333423 15 1 -0.000582600 0.000793694 0.000100591 16 1 -0.000052556 -0.000282794 0.000372145 17 6 0.000506057 -0.000386198 0.001192640 18 1 -0.000065535 -0.000271038 0.000083283 19 1 -0.000100766 0.000245016 0.000154440 ------------------------------------------------------------------- Cartesian Forces: Max 0.002298600 RMS 0.000561955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001707556 RMS 0.000328323 Search for a local minimum. Step number 52 out of a maximum of 109 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 51 52 DE= -1.24D-04 DEPred=-2.02D-05 R= 6.14D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 2.5591D+00 5.3626D-01 Trust test= 6.14D+00 RLast= 1.79D-01 DXMaxT set to 1.52D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 0 -1 1 0 0 -1 0 0 ITU= 0 1 0 0 -1 0 0 1 0 1 1 0 Eigenvalues --- 0.00030 0.00670 0.00869 0.01027 0.01193 Eigenvalues --- 0.02176 0.02392 0.02521 0.02653 0.02730 Eigenvalues --- 0.03169 0.03775 0.04527 0.05580 0.06658 Eigenvalues --- 0.07291 0.09478 0.09943 0.10501 0.10675 Eigenvalues --- 0.11009 0.11226 0.11352 0.12823 0.14642 Eigenvalues --- 0.15831 0.16339 0.17681 0.18593 0.19290 Eigenvalues --- 0.21421 0.22810 0.25257 0.25799 0.26082 Eigenvalues --- 0.27029 0.27523 0.27644 0.29134 0.32990 Eigenvalues --- 0.37615 0.40517 0.47226 0.49334 0.54331 Eigenvalues --- 0.56638 0.59390 0.59940 0.67688 0.73935 Eigenvalues --- 0.82754 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-2.60928717D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.44899 2.92130 -8.34453 9.43777 -3.46354 Iteration 1 RMS(Cart)= 0.02746886 RMS(Int)= 0.00146038 Iteration 2 RMS(Cart)= 0.00068743 RMS(Int)= 0.00134762 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00134762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65460 -0.00034 -0.00202 0.00186 0.00048 2.65507 R2 2.66214 0.00005 -0.00020 0.00016 0.00015 2.66229 R3 2.81168 0.00075 0.00184 0.00094 0.00176 2.81345 R4 2.65830 -0.00005 -0.00024 -0.00014 -0.00003 2.65827 R5 2.84574 -0.00074 0.00029 -0.00173 -0.00035 2.84539 R6 2.05749 0.00003 0.00004 -0.00001 0.00003 2.05752 R7 2.63244 0.00021 0.00009 0.00042 0.00016 2.63261 R8 2.63308 0.00007 0.00013 0.00017 0.00010 2.63318 R9 2.05941 0.00005 -0.00017 0.00025 0.00009 2.05950 R10 2.64517 0.00042 0.00067 0.00025 0.00037 2.64554 R11 2.05651 0.00003 0.00010 -0.00010 -0.00001 2.05650 R12 2.05758 0.00003 -0.00012 0.00005 -0.00007 2.05752 R13 3.18922 -0.00171 0.00456 -0.00268 0.00186 3.19108 R14 2.76580 -0.00083 0.00101 -0.00039 0.00062 2.76642 R15 3.44364 -0.00006 0.00024 0.00046 -0.00025 3.44339 R16 2.69801 -0.00075 -0.00298 0.00103 -0.00089 2.69712 R17 2.09802 -0.00065 -0.00016 0.00056 0.00040 2.09842 R18 2.09288 0.00036 0.00003 0.00064 0.00068 2.09355 R19 2.10021 -0.00008 -0.00188 0.00175 -0.00013 2.10008 R20 2.10005 0.00030 0.00105 -0.00049 0.00056 2.10061 A1 2.08181 0.00014 -0.00013 0.00019 0.00002 2.08182 A2 2.13778 -0.00057 -0.00146 0.00120 0.00204 2.13982 A3 2.06353 0.00044 0.00154 -0.00140 -0.00208 2.06145 A4 2.08487 0.00014 0.00155 -0.00076 -0.00022 2.08465 A5 2.16441 -0.00003 -0.00449 -0.00024 -0.00025 2.16416 A6 2.03361 -0.00011 0.00278 0.00102 0.00039 2.03400 A7 2.08781 0.00006 -0.00014 0.00027 -0.00014 2.08767 A8 2.10800 -0.00009 -0.00004 -0.00034 0.00015 2.10815 A9 2.08737 0.00004 0.00018 0.00008 -0.00001 2.08736 A10 2.10912 -0.00007 -0.00153 0.00093 0.00024 2.10936 A11 2.08825 0.00006 0.00120 -0.00081 -0.00004 2.08822 A12 2.08581 0.00001 0.00033 -0.00012 -0.00021 2.08561 A13 2.08968 -0.00001 0.00069 -0.00060 0.00002 2.08969 A14 2.09736 -0.00003 -0.00050 0.00041 -0.00005 2.09731 A15 2.09614 0.00003 -0.00020 0.00019 0.00003 2.09617 A16 2.09288 -0.00011 -0.00058 0.00060 -0.00020 2.09268 A17 2.09568 0.00005 0.00038 -0.00036 0.00013 2.09580 A18 2.09462 0.00006 0.00020 -0.00024 0.00007 2.09470 A19 1.92128 0.00070 -0.00361 0.00225 -0.00195 1.91933 A20 1.69626 0.00011 -0.00654 0.00143 -0.00171 1.69454 A21 1.88236 -0.00037 -0.00074 -0.00116 -0.00130 1.88105 A22 2.08904 -0.00031 -0.02055 -0.00145 -0.01578 2.07326 A23 1.96674 -0.00009 0.00145 0.00248 0.00533 1.97207 A24 1.93827 0.00030 0.00109 -0.00123 -0.00063 1.93765 A25 1.88620 -0.00042 -0.00147 -0.00158 -0.00306 1.88315 A26 1.84601 0.00020 0.00077 0.00154 0.00258 1.84859 A27 2.02045 0.00056 -0.01350 -0.00121 -0.00779 2.01266 A28 1.94541 -0.00019 0.00460 0.00080 0.00368 1.94909 A29 1.92779 0.00002 -0.00191 0.00153 -0.00169 1.92610 A30 1.78737 -0.00047 0.00248 -0.00167 -0.00133 1.78604 A31 1.86631 -0.00004 0.01076 0.00070 0.00923 1.87554 A32 1.90917 0.00009 -0.00177 -0.00036 -0.00174 1.90743 A33 3.78428 0.00051 0.00185 0.00031 0.00196 3.78623 A34 3.73221 -0.00022 -0.00070 -0.00004 -0.00048 3.73173 A35 4.19693 -0.00015 0.00318 0.00055 0.00388 4.20081 A36 4.25202 -0.00004 -0.00126 0.00068 0.00040 4.25242 D1 -0.00286 0.00004 0.00025 0.00048 0.00061 -0.00225 D2 -3.11758 -0.00006 0.00475 -0.00033 0.00404 -3.11354 D3 -3.13186 0.00008 0.00188 0.00117 0.00287 -3.12898 D4 0.03661 -0.00003 0.00638 0.00036 0.00630 0.04291 D5 3.13763 0.00000 -0.00201 0.00234 0.00041 3.13803 D6 -0.00031 -0.00003 -0.00292 0.00264 -0.00015 -0.00046 D7 -0.01603 -0.00004 -0.00337 0.00170 -0.00173 -0.01775 D8 3.12922 -0.00007 -0.00429 0.00200 -0.00228 3.12694 D9 -0.50171 0.00020 0.02094 0.01254 0.03287 -0.46884 D10 -2.63712 -0.00012 0.01761 0.01246 0.02974 -2.60737 D11 2.65236 0.00023 0.02251 0.01321 0.03509 2.68745 D12 0.51695 -0.00008 0.01917 0.01313 0.03196 0.54891 D13 0.00551 -0.00002 0.00313 -0.00405 -0.00088 0.00463 D14 -3.13353 -0.00004 0.00202 -0.00295 -0.00095 -3.13449 D15 3.12221 0.00007 -0.00097 -0.00331 -0.00407 3.11814 D16 -0.01683 0.00006 -0.00208 -0.00221 -0.00414 -0.02098 D17 -0.08167 -0.00022 -0.04713 -0.01493 -0.06239 -0.14406 D18 -2.11492 0.00015 -0.04487 -0.01252 -0.05806 -2.17298 D19 2.04201 0.00016 -0.04450 -0.01367 -0.05718 1.98483 D20 3.08607 -0.00032 -0.04286 -0.01570 -0.05904 3.02703 D21 1.05282 0.00005 -0.04060 -0.01329 -0.05471 0.99811 D22 -1.07344 0.00005 -0.04023 -0.01444 -0.05382 -1.12726 D23 0.00093 0.00001 0.00223 -0.00224 -0.00005 0.00088 D24 3.13980 0.00001 0.00174 -0.00172 -0.00003 3.13977 D25 -3.13701 -0.00002 0.00131 -0.00194 -0.00061 -3.13761 D26 0.00186 -0.00002 0.00083 -0.00142 -0.00058 0.00128 D27 -0.00490 0.00000 -0.00384 0.00447 0.00068 -0.00423 D28 3.14060 0.00000 -0.00233 0.00251 0.00016 3.14077 D29 3.13414 0.00001 -0.00273 0.00338 0.00075 3.13489 D30 -0.00353 0.00001 -0.00122 0.00142 0.00024 -0.00330 D31 0.00166 0.00001 0.00115 -0.00132 -0.00021 0.00145 D32 -3.13721 0.00001 0.00164 -0.00183 -0.00023 -3.13744 D33 3.13934 0.00001 -0.00035 0.00064 0.00030 3.13964 D34 0.00047 0.00001 0.00014 0.00013 0.00028 0.00075 D35 0.95052 -0.00049 -0.03147 -0.00347 -0.03567 0.91485 D36 -1.00476 -0.00033 -0.02715 -0.00346 -0.03293 -1.03769 D37 0.86541 0.00024 -0.00907 -0.01029 -0.01880 0.84662 D38 -1.26379 0.00074 -0.00529 -0.00994 -0.01474 -1.27853 D39 -1.12148 -0.00045 -0.00229 -0.01300 -0.01562 -1.13710 D40 3.03250 0.00004 0.00148 -0.01264 -0.01157 3.02093 D41 0.67948 0.00049 0.05559 0.01556 0.07232 0.75180 D42 2.79972 0.00024 0.05607 0.01472 0.07166 2.87138 D43 -1.47671 0.00011 0.05907 0.01385 0.07270 -1.40402 Item Value Threshold Converged? Maximum Force 0.001708 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.113223 0.001800 NO RMS Displacement 0.027536 0.001200 NO Predicted change in Energy=-7.230386D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.910830 1.288968 0.256422 2 6 0 4.126542 2.286433 -0.346897 3 1 0 6.910076 0.725706 0.866355 4 6 0 6.297637 1.493652 0.396621 5 6 0 4.739228 3.470170 -0.796531 6 6 0 6.112161 3.662273 -0.655920 7 6 0 6.894316 2.668600 -0.055312 8 1 0 4.133020 4.248894 -1.258968 9 1 0 6.574594 4.582137 -1.008482 10 1 0 7.966929 2.815466 0.060435 11 16 0 2.581034 0.136372 1.204935 12 8 0 2.058186 0.930067 -0.190845 13 8 0 2.488167 1.035943 2.356121 14 6 0 4.338683 0.003525 0.743090 15 1 0 4.426440 -0.772937 -0.045880 16 1 0 4.907832 -0.380928 1.612355 17 6 0 2.633539 2.194310 -0.519038 18 1 0 2.334185 2.322693 -1.581546 19 1 0 2.124562 2.963536 0.101346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405005 0.000000 3 H 2.164779 3.414076 0.000000 4 C 1.408824 2.427956 1.088795 0.000000 5 C 2.428127 1.406694 3.874256 2.785475 0.000000 6 C 2.812141 2.435387 3.402560 2.417676 1.393420 7 C 2.436141 2.809208 2.150478 1.393116 2.415849 8 H 3.415049 2.164063 4.964060 3.875293 1.089838 9 H 3.900392 3.420660 4.301119 3.404374 2.156377 10 H 3.421747 3.897995 2.476599 2.155632 3.403099 11 S 2.766966 3.069127 4.382072 4.038405 4.447233 12 O 2.909714 2.478342 4.969937 4.316907 3.742588 13 O 3.215906 3.399162 4.676422 4.308270 4.575145 14 C 1.488812 2.538651 2.673724 2.485562 3.814250 15 H 2.139503 3.088737 3.040815 2.972307 4.320333 16 H 2.151073 3.400573 2.406270 2.631277 4.545560 17 C 2.570416 1.505715 4.729153 3.841219 2.477650 18 H 3.329537 2.176745 5.429675 4.506596 2.777982 19 H 3.254461 2.160397 5.338002 4.434219 2.810576 6 7 8 9 10 6 C 0.000000 7 C 1.399958 0.000000 8 H 2.150532 3.401599 0.000000 9 H 1.088254 2.161569 2.476909 0.000000 10 H 2.161113 1.088791 4.300511 2.490443 0.000000 11 S 5.325749 5.157984 5.039079 6.372799 6.123340 12 O 4.910799 5.140916 4.057147 5.865500 6.207344 13 O 5.394749 5.281545 5.108568 6.371415 6.201105 14 C 4.299871 3.777742 4.698266 5.388042 4.640819 15 H 4.783815 4.234936 5.174599 5.849615 5.042123 16 H 4.789880 4.003355 5.502734 5.854818 4.688653 17 C 3.778155 4.312101 2.649011 4.633917 5.400618 18 H 4.113923 4.821187 2.655206 4.838860 5.887846 19 H 4.118571 4.781431 2.745269 4.863576 5.844386 11 12 13 14 15 11 S 0.000000 12 O 1.688645 0.000000 13 O 1.463926 2.585175 0.000000 14 C 1.822163 2.632752 2.663112 0.000000 15 H 2.407677 2.920594 3.577507 1.110436 0.000000 16 H 2.418177 3.618110 2.900946 1.107861 1.770636 17 C 2.685135 1.427253 3.103141 3.049594 3.498990 18 H 3.550410 1.987368 4.145438 3.847141 4.039645 19 H 3.069060 2.055427 2.988617 3.751778 4.391077 16 17 18 19 16 H 0.000000 17 C 4.043154 0.000000 18 H 4.912660 1.111314 0.000000 19 H 4.605994 1.111595 1.812939 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 0.551826 -0.644754 -0.280958 2 6 0 0.656562 0.747348 -0.122464 3 1 0 1.629984 -2.521882 -0.265633 4 6 0 1.705515 -1.442186 -0.147207 5 6 0 1.908919 1.317792 0.169056 6 6 0 3.044901 0.521008 0.296723 7 6 0 2.941364 -0.866114 0.138435 8 1 0 1.992742 2.396573 0.299257 9 1 0 4.008348 0.974275 0.521700 10 1 0 3.825277 -1.493520 0.241024 11 16 0 -2.191987 -0.391342 -0.029212 12 8 0 -1.737797 1.113036 -0.647342 13 8 0 -2.154033 -0.362812 1.433944 14 6 0 -0.734405 -1.320653 -0.605508 15 1 0 -0.826306 -1.452504 -1.704252 16 1 0 -0.767642 -2.340200 -0.173335 17 6 0 -0.510707 1.694633 -0.207971 18 1 0 -0.339820 2.489189 -0.965927 19 1 0 -0.699997 2.165313 0.781106 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1190657 0.7434320 0.6212800 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 343.2418657870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004237 0.001233 -0.000177 Ang= 0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779631464951E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019406 0.000712120 -0.000418337 2 6 0.000026893 -0.000019108 0.000048069 3 1 0.000020153 0.000007657 0.000011930 4 6 -0.000134339 -0.000075487 -0.000074196 5 6 -0.000138802 -0.000077682 -0.000114855 6 6 -0.000069004 0.000025329 -0.000077954 7 6 0.000135905 -0.000006731 0.000004665 8 1 -0.000000943 0.000023429 -0.000009812 9 1 -0.000007755 0.000022118 -0.000014187 10 1 0.000016209 0.000001952 0.000013147 11 16 -0.000902538 0.001373596 -0.000574522 12 8 0.000704054 -0.000601314 0.000178003 13 8 0.000257448 -0.000524545 -0.000401065 14 6 0.000434822 -0.000830298 0.000139151 15 1 -0.000461947 0.000606808 0.000213234 16 1 -0.000125596 -0.000164869 0.000187091 17 6 0.000416042 -0.000176499 0.000639818 18 1 0.000050663 -0.000257700 0.000045626 19 1 -0.000201860 -0.000038777 0.000204192 ------------------------------------------------------------------- Cartesian Forces: Max 0.001373596 RMS 0.000364673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001235411 RMS 0.000232195 Search for a local minimum. Step number 53 out of a maximum of 109 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 51 52 53 DE= -7.75D-05 DEPred=-7.23D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 2.5591D+00 6.2713D-01 Trust test= 1.07D+00 RLast= 2.09D-01 DXMaxT set to 1.52D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 -1 1 0 0 -1 0 ITU= 0 0 1 0 0 -1 0 0 1 0 1 1 0 Eigenvalues --- 0.00037 0.00698 0.00925 0.01027 0.01194 Eigenvalues --- 0.02179 0.02384 0.02519 0.02658 0.02715 Eigenvalues --- 0.03160 0.03689 0.04376 0.05661 0.05912 Eigenvalues --- 0.07223 0.09402 0.09864 0.10314 0.10558 Eigenvalues --- 0.11009 0.11232 0.11353 0.12747 0.14624 Eigenvalues --- 0.15571 0.16188 0.16938 0.18458 0.19375 Eigenvalues --- 0.21408 0.22810 0.25266 0.25767 0.25930 Eigenvalues --- 0.27186 0.27413 0.27642 0.28015 0.32202 Eigenvalues --- 0.36464 0.40477 0.46756 0.47240 0.51438 Eigenvalues --- 0.56646 0.58226 0.59855 0.66513 0.73591 Eigenvalues --- 0.81673 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-1.19165916D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.61466 -1.49931 0.05962 0.28870 -0.46367 Iteration 1 RMS(Cart)= 0.08249689 RMS(Int)= 0.00530487 Iteration 2 RMS(Cart)= 0.00583639 RMS(Int)= 0.00241663 Iteration 3 RMS(Cart)= 0.00002445 RMS(Int)= 0.00241656 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00241656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65507 -0.00043 0.00009 -0.00120 -0.00257 2.65250 R2 2.66229 -0.00005 0.00112 -0.00038 0.00033 2.66262 R3 2.81345 0.00060 0.00350 0.00019 0.00521 2.81865 R4 2.65827 -0.00010 0.00032 -0.00044 -0.00078 2.65749 R5 2.84539 -0.00042 0.00008 0.00080 -0.00100 2.84439 R6 2.05752 0.00001 0.00012 -0.00004 0.00008 2.05761 R7 2.63261 0.00012 -0.00003 0.00011 0.00075 2.63335 R8 2.63318 0.00000 -0.00013 -0.00004 0.00025 2.63343 R9 2.05950 0.00002 0.00016 -0.00017 -0.00001 2.05948 R10 2.64554 0.00014 0.00065 -0.00054 0.00120 2.64673 R11 2.05650 0.00002 -0.00004 0.00002 -0.00002 2.05648 R12 2.05752 0.00002 -0.00013 0.00006 -0.00007 2.05744 R13 3.19108 -0.00124 0.00684 0.00002 0.00717 3.19824 R14 2.76642 -0.00065 0.00202 -0.00054 0.00147 2.76789 R15 3.44339 0.00000 -0.00341 -0.00015 -0.00195 3.44144 R16 2.69712 -0.00049 -0.00280 0.00029 -0.00417 2.69294 R17 2.09842 -0.00061 0.00163 -0.00127 0.00036 2.09878 R18 2.09355 0.00014 0.00211 -0.00043 0.00168 2.09523 R19 2.10008 -0.00009 -0.00008 -0.00123 -0.00131 2.09877 R20 2.10061 0.00018 0.00084 0.00088 0.00172 2.10233 A1 2.08182 0.00000 -0.00112 -0.00146 -0.00230 2.07953 A2 2.13982 -0.00027 0.00864 0.00233 0.00600 2.14582 A3 2.06145 0.00026 -0.00757 -0.00093 -0.00391 2.05754 A4 2.08465 0.00021 0.00019 0.00188 0.00391 2.08856 A5 2.16416 -0.00023 0.00110 -0.00161 -0.00899 2.15517 A6 2.03400 0.00002 -0.00146 -0.00020 0.00483 2.03883 A7 2.08767 0.00004 -0.00052 0.00037 0.00041 2.08808 A8 2.10815 -0.00003 0.00109 0.00052 0.00050 2.10865 A9 2.08736 0.00000 -0.00057 -0.00089 -0.00090 2.08646 A10 2.10936 -0.00009 0.00072 -0.00088 -0.00176 2.10760 A11 2.08822 0.00006 -0.00044 0.00052 0.00088 2.08910 A12 2.08561 0.00003 -0.00028 0.00036 0.00088 2.08649 A13 2.08969 -0.00004 -0.00042 -0.00025 -0.00050 2.08919 A14 2.09731 0.00000 0.00023 -0.00002 0.00013 2.09744 A15 2.09617 0.00004 0.00019 0.00027 0.00038 2.09655 A16 2.09268 -0.00005 -0.00044 0.00019 0.00016 2.09284 A17 2.09580 0.00002 0.00029 -0.00027 -0.00018 2.09562 A18 2.09470 0.00003 0.00015 0.00008 0.00002 2.09472 A19 1.91933 0.00039 -0.00911 -0.00223 -0.01013 1.90920 A20 1.69454 -0.00007 -0.00241 0.00101 -0.00750 1.68704 A21 1.88105 -0.00018 -0.00042 -0.00065 -0.00211 1.87894 A22 2.07326 -0.00010 -0.03376 -0.00208 -0.04560 2.02766 A23 1.97207 0.00002 0.01800 0.00245 0.01713 1.98921 A24 1.93765 0.00019 -0.00574 0.00015 -0.00468 1.93297 A25 1.88315 -0.00034 -0.00369 -0.00234 -0.00553 1.87761 A26 1.84859 0.00016 0.00091 0.00157 0.00166 1.85024 A27 2.01266 0.00047 -0.01567 -0.00064 -0.02818 1.98448 A28 1.94909 -0.00023 0.00745 -0.00129 0.00960 1.95869 A29 1.92610 0.00018 -0.00423 0.00137 -0.00083 1.92527 A30 1.78604 -0.00033 -0.00438 0.00031 -0.00001 1.78604 A31 1.87554 -0.00026 0.01990 -0.00160 0.02173 1.89728 A32 1.90743 0.00013 -0.00227 0.00188 -0.00113 1.90630 A33 3.78623 0.00035 -0.00483 0.00172 -0.00302 3.78321 A34 3.73173 -0.00018 -0.00278 -0.00077 -0.00388 3.72786 A35 4.20081 -0.00011 0.01151 0.00171 0.01198 4.21279 A36 4.25242 0.00004 0.00486 -0.00006 0.00281 4.25523 D1 -0.00225 0.00002 0.00067 -0.00006 0.00093 -0.00132 D2 -3.11354 -0.00007 0.01205 -0.00273 0.00981 -3.10373 D3 -3.12898 0.00006 0.00822 0.00434 0.01298 -3.11600 D4 0.04291 -0.00002 0.01960 0.00167 0.02187 0.06478 D5 3.13803 0.00000 0.00183 -0.00033 0.00140 3.13943 D6 -0.00046 -0.00001 0.00086 0.00042 0.00100 0.00053 D7 -0.01775 -0.00005 -0.00539 -0.00450 -0.00996 -0.02772 D8 3.12694 -0.00006 -0.00637 -0.00375 -0.01037 3.11657 D9 -0.46884 0.00012 0.08504 0.01060 0.09677 -0.37207 D10 -2.60737 -0.00009 0.08009 0.00826 0.08891 -2.51846 D11 2.68745 0.00017 0.09250 0.01495 0.10867 2.79611 D12 0.54891 -0.00004 0.08756 0.01261 0.10081 0.64972 D13 0.00463 -0.00001 -0.00197 0.00029 -0.00183 0.00280 D14 -3.13449 -0.00002 -0.00214 0.00013 -0.00199 -3.13647 D15 3.11814 0.00006 -0.01254 0.00274 -0.01037 3.10777 D16 -0.02098 0.00005 -0.01272 0.00257 -0.01053 -0.03151 D17 -0.14406 -0.00013 -0.16426 -0.01478 -0.17804 -0.32210 D18 -2.17298 0.00014 -0.15339 -0.01382 -0.16592 -2.33890 D19 1.98483 0.00001 -0.15266 -0.01629 -0.17049 1.81434 D20 3.02703 -0.00021 -0.15316 -0.01742 -0.16938 2.85765 D21 0.99811 0.00006 -0.14229 -0.01646 -0.15726 0.84085 D22 -1.12726 -0.00008 -0.14156 -0.01893 -0.16184 -1.28910 D23 0.00088 -0.00001 -0.00110 -0.00100 -0.00205 -0.00117 D24 3.13977 0.00000 -0.00059 -0.00039 -0.00088 3.13889 D25 -3.13761 -0.00002 -0.00208 -0.00026 -0.00246 -3.14007 D26 0.00128 -0.00001 -0.00157 0.00035 -0.00129 -0.00001 D27 -0.00423 0.00000 0.00174 -0.00087 0.00079 -0.00343 D28 3.14077 0.00000 0.00048 -0.00055 -0.00001 3.14076 D29 3.13489 0.00001 0.00191 -0.00071 0.00095 3.13584 D30 -0.00330 0.00001 0.00065 -0.00039 0.00015 -0.00315 D31 0.00145 0.00001 -0.00019 0.00122 0.00115 0.00260 D32 -3.13744 0.00001 -0.00070 0.00061 -0.00002 -3.13746 D33 3.13964 0.00001 0.00106 0.00090 0.00195 -3.14159 D34 0.00075 0.00000 0.00055 0.00029 0.00079 0.00154 D35 0.91485 -0.00026 -0.08338 -0.00268 -0.08477 0.83008 D36 -1.03769 -0.00014 -0.07938 -0.00180 -0.07646 -1.11415 D37 0.84662 0.00008 -0.05491 -0.00981 -0.06573 0.78089 D38 -1.27853 0.00040 -0.05452 -0.00687 -0.06180 -1.34033 D39 -1.13710 -0.00026 -0.04398 -0.00762 -0.05119 -1.18829 D40 3.02093 0.00006 -0.04359 -0.00468 -0.04725 2.97368 D41 0.75180 0.00037 0.18509 0.01380 0.19604 0.94784 D42 2.87138 0.00012 0.18261 0.01207 0.19273 3.06411 D43 -1.40402 0.00001 0.18582 0.01370 0.20006 -1.20395 Item Value Threshold Converged? Maximum Force 0.001235 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.323959 0.001800 NO RMS Displacement 0.082661 0.001200 NO Predicted change in Energy=-5.084636D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.913013 1.303185 0.274704 2 6 0 4.132369 2.297519 -0.335308 3 1 0 6.916354 0.733040 0.866115 4 6 0 6.303461 1.498288 0.392481 5 6 0 4.746761 3.467778 -0.815566 6 6 0 6.123065 3.650690 -0.695927 7 6 0 6.904399 2.660543 -0.087007 8 1 0 4.140468 4.242246 -1.284972 9 1 0 6.588758 4.559685 -1.071603 10 1 0 7.979600 2.799805 0.012642 11 16 0 2.553041 0.085856 1.109734 12 8 0 2.120898 0.892409 -0.314017 13 8 0 2.343669 0.974775 2.254877 14 6 0 4.343051 0.021089 0.780813 15 1 0 4.517968 -0.781759 0.033598 16 1 0 4.863411 -0.302490 1.704852 17 6 0 2.635659 2.212050 -0.469964 18 1 0 2.289515 2.482692 -1.489970 19 1 0 2.142505 2.877480 0.272778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403645 0.000000 3 H 2.165227 3.411976 0.000000 4 C 1.409000 2.425301 1.088840 0.000000 5 C 2.429360 1.406283 3.874788 2.785962 0.000000 6 C 2.813740 2.433925 3.403229 2.418680 1.393551 7 C 2.436980 2.806704 2.150315 1.393510 2.416160 8 H 3.415772 2.164230 4.964600 3.875784 1.089832 9 H 3.901981 3.419557 4.301777 3.405450 2.156564 10 H 3.422353 3.895452 2.475970 2.155844 3.403435 11 S 2.783637 3.077967 4.417770 4.071249 4.467279 12 O 2.882922 2.453734 4.941104 4.284865 3.712040 13 O 3.260440 3.414404 4.785033 4.407101 4.627908 14 C 1.491568 2.544062 2.671336 2.485181 3.819827 15 H 2.135693 3.125178 2.956342 2.918116 4.339585 16 H 2.150808 3.384778 2.447524 2.653086 4.536633 17 C 2.562598 1.505184 4.721962 3.834846 2.480533 18 H 3.374619 2.182578 5.479057 4.541414 2.731899 19 H 3.186553 2.160019 5.266906 4.385208 2.883590 6 7 8 9 10 6 C 0.000000 7 C 1.400592 0.000000 8 H 2.151188 3.402385 0.000000 9 H 1.088243 2.162360 2.477987 0.000000 10 H 2.161665 1.088752 4.301555 2.491427 0.000000 11 S 5.358501 5.195721 5.052734 6.407838 6.165766 12 O 4.875584 5.104872 4.030240 5.829634 6.170029 13 O 5.491047 5.396896 5.141535 6.475942 6.334198 14 C 4.303861 3.778933 4.703901 5.391985 4.640672 15 H 4.770236 4.190351 5.207856 5.834438 4.981058 16 H 4.793548 4.019447 5.487834 5.858863 4.711522 17 C 3.779252 4.309285 2.655256 4.636847 5.397784 18 H 4.085442 4.826706 2.562046 4.792955 5.893681 19 H 4.169065 4.780391 2.877677 4.940277 5.843405 11 12 13 14 15 11 S 0.000000 12 O 1.692437 0.000000 13 O 1.464706 2.579850 0.000000 14 C 1.821132 2.625989 2.660810 0.000000 15 H 2.402449 2.944422 3.570304 1.110627 0.000000 16 H 2.417185 3.609016 2.878026 1.108749 1.772603 17 C 2.650089 1.425044 3.006803 3.046300 3.572052 18 H 3.545805 1.985019 4.037403 3.928481 4.236025 19 H 2.943161 2.070097 2.754899 3.641356 4.369217 16 17 18 19 16 H 0.000000 17 C 4.001951 0.000000 18 H 4.958737 1.110619 0.000000 19 H 4.423389 1.112503 1.812388 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 0.561342 -0.659118 -0.219673 2 6 0 0.661045 0.735015 -0.090553 3 1 0 1.658119 -2.525964 -0.206496 4 6 0 1.726575 -1.443601 -0.109664 5 6 0 1.915729 1.324057 0.146995 6 6 0 3.062742 0.539703 0.252514 7 6 0 2.966145 -0.851711 0.124862 8 1 0 1.993001 2.406053 0.252106 9 1 0 4.029017 1.005569 0.435693 10 1 0 3.858390 -1.469764 0.210251 11 16 0 -2.205024 -0.387115 -0.071803 12 8 0 -1.680654 1.077353 -0.738672 13 8 0 -2.248518 -0.268983 1.387483 14 6 0 -0.725684 -1.357512 -0.503546 15 1 0 -0.785595 -1.596538 -1.586491 16 1 0 -0.770326 -2.329954 0.027197 17 6 0 -0.524576 1.660782 -0.143823 18 1 0 -0.341154 2.541186 -0.795528 19 1 0 -0.787592 2.010617 0.878968 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1687084 0.7356713 0.6151094 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 343.3175117509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.011529 0.004104 0.000120 Ang= 1.40 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) = -0.779041371330E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000407355 -0.000877102 -0.000057435 2 6 -0.000210466 0.001667176 -0.000285505 3 1 -0.000035334 0.000021140 -0.000005055 4 6 0.000184261 0.000048206 -0.000026225 5 6 0.000389602 -0.000051384 0.000057499 6 6 0.000191203 -0.000303527 0.000181968 7 6 -0.000408671 0.000111152 -0.000108605 8 1 0.000033020 -0.000057488 0.000012281 9 1 0.000019095 -0.000044495 0.000017864 10 1 -0.000028374 0.000009570 -0.000002051 11 16 0.000166050 -0.001043924 -0.000590821 12 8 -0.001761040 -0.000494902 0.001510493 13 8 -0.000178678 0.000061069 -0.000076118 14 6 0.001435255 -0.000246834 0.000491277 15 1 -0.000355642 0.000279087 0.000203227 16 1 -0.000208607 0.000086175 -0.000011152 17 6 0.000542182 0.001201937 -0.001178314 18 1 0.000166514 -0.000011742 -0.000101560 19 1 -0.000347725 -0.000354112 -0.000031766 ------------------------------------------------------------------- Cartesian Forces: Max 0.001761040 RMS 0.000555806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001624732 RMS 0.000314756 Search for a local minimum. Step number 54 out of a maximum of 109 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 53 54 DE= 5.90D-05 DEPred=-5.08D-05 R=-1.16D+00 Trust test=-1.16D+00 RLast= 5.95D-01 DXMaxT set to 7.61D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 -1 1 0 0 -1 ITU= 0 0 0 1 0 0 -1 0 0 1 0 1 1 0 Eigenvalues --- 0.00093 0.00715 0.01014 0.01042 0.01194 Eigenvalues --- 0.02177 0.02382 0.02520 0.02661 0.02715 Eigenvalues --- 0.03159 0.03698 0.04350 0.05372 0.05940 Eigenvalues --- 0.07183 0.09369 0.09826 0.10247 0.10502 Eigenvalues --- 0.11009 0.11232 0.11353 0.12608 0.14432 Eigenvalues --- 0.15311 0.16016 0.16705 0.18385 0.19301 Eigenvalues --- 0.21375 0.22714 0.25304 0.25789 0.25949 Eigenvalues --- 0.27226 0.27384 0.27643 0.28126 0.32166 Eigenvalues --- 0.35833 0.40499 0.46246 0.47238 0.51509 Eigenvalues --- 0.56596 0.57819 0.59856 0.66409 0.73525 Eigenvalues --- 0.82375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-2.70631903D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.42773 0.16367 0.33965 -0.58952 0.65848 Iteration 1 RMS(Cart)= 0.09526640 RMS(Int)= 0.01147369 Iteration 2 RMS(Cart)= 0.01388558 RMS(Int)= 0.00167783 Iteration 3 RMS(Cart)= 0.00018109 RMS(Int)= 0.00166995 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00166995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65250 0.00132 0.00275 0.00053 0.00451 2.65702 R2 2.66262 -0.00007 -0.00160 -0.00010 -0.00140 2.66122 R3 2.81865 0.00020 -0.00497 0.00061 -0.00515 2.81351 R4 2.65749 0.00001 -0.00012 -0.00027 0.00006 2.65755 R5 2.84439 0.00083 -0.00025 -0.00061 0.00041 2.84479 R6 2.05761 -0.00004 -0.00019 0.00001 -0.00018 2.05743 R7 2.63335 -0.00025 -0.00006 0.00013 -0.00039 2.63297 R8 2.63343 -0.00002 0.00025 0.00018 0.00012 2.63355 R9 2.05948 -0.00006 -0.00004 -0.00005 -0.00009 2.05939 R10 2.64673 -0.00041 -0.00114 -0.00005 -0.00195 2.64478 R11 2.05648 -0.00004 0.00005 0.00003 0.00008 2.05656 R12 2.05744 -0.00003 0.00013 -0.00002 0.00011 2.05756 R13 3.19824 0.00016 -0.01161 -0.00216 -0.01430 3.18394 R14 2.76789 0.00000 -0.00289 -0.00049 -0.00339 2.76451 R15 3.44144 0.00054 0.00612 0.00019 0.00537 3.44681 R16 2.69294 0.00162 0.00555 0.00037 0.00677 2.69971 R17 2.09878 -0.00039 -0.00198 -0.00038 -0.00236 2.09642 R18 2.09523 -0.00013 -0.00292 0.00017 -0.00274 2.09249 R19 2.09877 0.00004 0.00081 0.00010 0.00092 2.09968 R20 2.10233 -0.00008 -0.00124 0.00026 -0.00098 2.10134 A1 2.07953 -0.00007 0.00300 -0.00022 0.00246 2.08199 A2 2.14582 0.00042 -0.01189 0.00029 -0.00779 2.13803 A3 2.05754 -0.00035 0.00903 -0.00007 0.00555 2.06309 A4 2.08856 -0.00035 -0.00319 0.00031 -0.00413 2.08443 A5 2.15517 -0.00040 0.00384 -0.00098 0.00880 2.16397 A6 2.03883 0.00075 -0.00038 0.00075 -0.00420 2.03463 A7 2.08808 -0.00002 0.00032 0.00002 -0.00008 2.08800 A8 2.10865 0.00000 -0.00158 0.00005 -0.00070 2.10794 A9 2.08646 0.00002 0.00126 -0.00007 0.00078 2.08724 A10 2.10760 0.00005 0.00065 -0.00033 0.00144 2.10904 A11 2.08910 -0.00003 -0.00005 0.00030 -0.00032 2.08878 A12 2.08649 -0.00002 -0.00060 0.00003 -0.00113 2.08536 A13 2.08919 0.00018 0.00085 0.00024 0.00097 2.09017 A14 2.09744 -0.00005 -0.00046 -0.00019 -0.00060 2.09684 A15 2.09655 -0.00013 -0.00039 -0.00005 -0.00038 2.09617 A16 2.09284 0.00019 0.00026 -0.00005 -0.00006 2.09278 A17 2.09562 -0.00009 -0.00015 0.00000 -0.00002 2.09560 A18 2.09472 -0.00011 -0.00011 0.00005 0.00007 2.09479 A19 1.90920 -0.00037 0.01602 0.00224 0.01739 1.92659 A20 1.68704 0.00024 0.00566 -0.00021 0.00962 1.69666 A21 1.87894 -0.00009 -0.00117 0.00030 -0.00038 1.87856 A22 2.02766 0.00043 0.04865 0.00126 0.05653 2.08419 A23 1.98921 0.00011 -0.02653 0.00099 -0.02309 1.96612 A24 1.93297 0.00001 0.01005 -0.00066 0.00869 1.94165 A25 1.87761 -0.00031 0.00293 -0.00038 0.00224 1.87985 A26 1.85024 0.00019 0.00290 -0.00020 0.00342 1.85367 A27 1.98448 -0.00005 0.02663 0.00040 0.03511 2.01959 A28 1.95869 0.00005 -0.01040 -0.00049 -0.01302 1.94567 A29 1.92527 0.00023 0.00395 0.00148 0.00379 1.92906 A30 1.78604 0.00022 0.00327 -0.00078 -0.00015 1.78589 A31 1.89728 -0.00049 -0.02584 -0.00077 -0.02909 1.86819 A32 1.90630 0.00001 0.00111 -0.00004 0.00160 1.90790 A33 3.78321 0.00021 0.01295 -0.00086 0.01211 3.79532 A34 3.72786 -0.00011 0.00583 -0.00057 0.00566 3.73352 A35 4.21279 -0.00006 -0.01696 0.00019 -0.01586 4.19693 A36 4.25523 0.00001 -0.00785 0.00035 -0.00586 4.24937 D1 -0.00132 0.00007 -0.00035 0.00083 0.00021 -0.00111 D2 -3.10373 0.00002 -0.01693 -0.00175 -0.01926 -3.12299 D3 -3.11600 0.00006 -0.01443 0.00088 -0.01380 -3.12980 D4 0.06478 0.00001 -0.03101 -0.00170 -0.03328 0.03150 D5 3.13943 -0.00003 -0.00251 -0.00082 -0.00320 3.13623 D6 0.00053 -0.00004 -0.00177 -0.00119 -0.00269 -0.00216 D7 -0.02772 -0.00001 0.01089 -0.00086 0.01000 -0.01771 D8 3.11657 -0.00002 0.01164 -0.00123 0.01052 3.12709 D9 -0.37207 0.00018 -0.12029 0.00294 -0.11861 -0.49068 D10 -2.51846 0.00005 -0.11390 0.00280 -0.11176 -2.63022 D11 2.79611 0.00017 -0.13422 0.00300 -0.13243 2.66368 D12 0.64972 0.00003 -0.12783 0.00286 -0.12559 0.52414 D13 0.00280 -0.00005 0.00184 0.00012 0.00206 0.00486 D14 -3.13647 -0.00003 0.00216 -0.00034 0.00177 -3.13470 D15 3.10777 -0.00003 0.01739 0.00250 0.02040 3.12817 D16 -0.03151 -0.00002 0.01771 0.00203 0.02012 -0.01139 D17 -0.32210 0.00034 0.23161 0.00037 0.23179 -0.09031 D18 -2.33890 0.00005 0.21699 0.00143 0.21766 -2.12124 D19 1.81434 -0.00017 0.21999 0.00077 0.22191 2.03625 D20 2.85765 0.00031 0.21548 -0.00214 0.21283 3.07048 D21 0.84085 0.00003 0.20086 -0.00107 0.19870 1.03955 D22 -1.28910 -0.00019 0.20386 -0.00173 0.20295 -1.08615 D23 -0.00117 0.00000 0.00241 0.00058 0.00291 0.00174 D24 3.13889 0.00001 0.00108 0.00041 0.00140 3.14029 D25 -3.14007 -0.00002 0.00315 0.00021 0.00342 -3.13665 D26 -0.00001 0.00000 0.00183 0.00004 0.00191 0.00190 D27 -0.00343 0.00000 -0.00123 -0.00074 -0.00187 -0.00530 D28 3.14076 0.00001 -0.00012 -0.00053 -0.00069 3.14007 D29 3.13584 -0.00001 -0.00154 -0.00027 -0.00159 3.13426 D30 -0.00315 0.00000 -0.00044 -0.00007 -0.00040 -0.00355 D31 0.00260 0.00003 -0.00091 0.00039 -0.00062 0.00198 D32 -3.13746 0.00001 0.00042 0.00056 0.00089 -3.13657 D33 -3.14159 0.00002 -0.00201 0.00018 -0.00180 3.13979 D34 0.00154 0.00000 -0.00069 0.00035 -0.00029 0.00124 D35 0.83008 0.00047 0.10613 0.00194 0.10738 0.93746 D36 -1.11415 0.00056 0.10075 0.00112 0.09883 -1.01532 D37 0.78089 -0.00040 0.08417 -0.00267 0.08226 0.86315 D38 -1.34033 -0.00019 0.08904 -0.00333 0.08584 -1.25448 D39 -1.18829 -0.00007 0.06494 -0.00509 0.05968 -1.12861 D40 2.97368 0.00013 0.06981 -0.00575 0.06326 3.03694 D41 0.94784 -0.00054 -0.25394 0.00061 -0.25208 0.69576 D42 3.06411 -0.00036 -0.25013 -0.00028 -0.24930 2.81481 D43 -1.20395 -0.00044 -0.25748 -0.00101 -0.25902 -1.46297 Item Value Threshold Converged? Maximum Force 0.001625 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.419949 0.001800 NO RMS Displacement 0.105094 0.001200 NO Predicted change in Energy=-5.603106D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.910580 1.287008 0.254439 2 6 0 4.125167 2.287004 -0.345612 3 1 0 6.908971 0.724437 0.866581 4 6 0 6.296263 1.492928 0.398204 5 6 0 4.737053 3.473011 -0.789126 6 6 0 6.109923 3.665275 -0.646218 7 6 0 6.892173 2.670472 -0.048542 8 1 0 4.131169 4.253469 -1.248928 9 1 0 6.571834 4.586964 -0.994780 10 1 0 7.964443 2.818139 0.069531 11 16 0 2.587168 0.151235 1.227535 12 8 0 2.044859 0.941402 -0.158223 13 8 0 2.527721 1.048085 2.381763 14 6 0 4.336831 -0.000083 0.734923 15 1 0 4.396450 -0.762877 -0.068392 16 1 0 4.915757 -0.403852 1.588108 17 6 0 2.634541 2.188035 -0.531258 18 1 0 2.351404 2.273247 -1.602296 19 1 0 2.115658 2.980983 0.050550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406032 0.000000 3 H 2.164433 3.414761 0.000000 4 C 1.408258 2.428472 1.088745 0.000000 5 C 2.428527 1.406315 3.874693 2.785968 0.000000 6 C 2.811718 2.435006 3.402288 2.417567 1.393614 7 C 2.435668 2.809203 2.150531 1.393305 2.416004 8 H 3.415770 2.164025 4.964436 3.875727 1.089784 9 H 3.900003 3.420149 4.300865 3.404321 2.156295 10 H 3.421204 3.898011 2.476469 2.155698 3.403262 11 S 2.763176 3.066226 4.374566 4.030548 4.441072 12 O 2.915834 2.484640 4.975628 4.322988 3.748998 13 O 3.203218 3.394897 4.647136 4.281857 4.562449 14 C 1.488844 2.538331 2.675475 2.486330 3.813828 15 H 2.137890 3.074445 3.065784 2.985910 4.310245 16 H 2.153534 3.406613 2.401362 2.630484 4.551180 17 C 2.570899 1.505399 4.729357 3.841261 2.477543 18 H 3.312025 2.173862 5.409767 4.491415 2.791415 19 H 3.274555 2.162563 5.360387 4.451138 2.796222 6 7 8 9 10 6 C 0.000000 7 C 1.399558 0.000000 8 H 2.150511 3.401462 0.000000 9 H 1.088287 2.161232 2.476420 0.000000 10 H 2.160828 1.088811 4.300290 2.490152 0.000000 11 S 5.316882 5.148591 5.034395 6.363328 6.112973 12 O 4.917557 5.147636 4.063510 5.872261 6.214136 13 O 5.371268 5.252328 5.101710 6.346617 6.167451 14 C 4.299565 3.778287 4.697943 5.387775 4.641626 15 H 4.783137 4.244633 5.160210 5.849041 5.057002 16 H 4.793333 4.004536 5.509536 5.858511 4.688475 17 C 3.778060 4.311982 2.649711 4.633788 5.400540 18 H 4.120472 4.815653 2.685835 4.851226 5.882016 19 H 4.111921 4.787623 2.714802 4.850711 5.851082 11 12 13 14 15 11 S 0.000000 12 O 1.684871 0.000000 13 O 1.462914 2.587676 0.000000 14 C 1.823975 2.633864 2.661506 0.000000 15 H 2.405936 2.905618 3.574212 1.109379 0.000000 16 H 2.420839 3.619590 2.905292 1.107298 1.772729 17 C 2.691496 1.428626 3.129949 3.047764 3.467917 18 H 3.544921 1.988247 4.171910 3.817400 3.969020 19 H 3.100821 2.051460 3.056213 3.780044 4.385504 16 17 18 19 16 H 0.000000 17 C 4.051362 0.000000 18 H 4.890955 1.111103 0.000000 19 H 4.654218 1.111983 1.813386 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 0.549338 -0.641101 -0.294495 2 6 0 0.655633 0.750670 -0.125384 3 1 0 1.623023 -2.520418 -0.282633 4 6 0 1.699875 -1.441585 -0.157816 5 6 0 1.906927 1.316308 0.177994 6 6 0 3.040443 0.515867 0.306818 7 6 0 2.935181 -0.869614 0.139113 8 1 0 1.992726 2.393871 0.316289 9 1 0 4.003439 0.965782 0.540453 10 1 0 3.817109 -1.499561 0.243423 11 16 0 -2.188574 -0.389908 -0.019035 12 8 0 -1.750509 1.121142 -0.622041 13 8 0 -2.130304 -0.391669 1.442717 14 6 0 -0.737477 -1.310097 -0.630960 15 1 0 -0.837187 -1.404089 -1.731844 16 1 0 -0.771022 -2.341100 -0.228448 17 6 0 -0.507128 1.701656 -0.224578 18 1 0 -0.340377 2.467401 -1.012219 19 1 0 -0.680774 2.208218 0.749973 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1083243 0.7454624 0.6229720 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 343.2513293371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 -0.015005 -0.005121 -0.000124 Ang= -1.82 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) = -0.779305535164E-01 A.U. after 18 cycles NFock= 17 Conv=0.38D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000393116 0.001049869 -0.000237014 2 6 0.000173228 -0.001126780 0.000120030 3 1 0.000034955 -0.000040406 0.000015366 4 6 -0.000059511 -0.000040719 -0.000004290 5 6 -0.000188454 -0.000076521 -0.000062076 6 6 -0.000090190 0.000235439 -0.000097430 7 6 0.000257527 -0.000048119 0.000056757 8 1 -0.000037942 0.000033975 -0.000013589 9 1 -0.000005248 0.000034462 -0.000012839 10 1 0.000028062 -0.000008008 0.000002186 11 16 -0.000373868 0.000797007 -0.000100701 12 8 0.001214436 0.000047928 -0.000553844 13 8 0.000063361 -0.000108273 0.000029913 14 6 -0.000326339 -0.000099177 -0.000413574 15 1 -0.000120076 0.000043940 0.000099753 16 1 -0.000116804 -0.000132558 0.000063369 17 6 -0.000082222 -0.000254725 0.001128047 18 1 -0.000067816 -0.000197181 -0.000094394 19 1 0.000090015 -0.000110154 0.000074328 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214436 RMS 0.000355096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001115169 RMS 0.000225208 Search for a local minimum. Step number 55 out of a maximum of 109 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 51 52 53 54 55 DE= -2.64D-05 DEPred=-5.60D-05 R= 4.71D-01 Trust test= 4.71D-01 RLast= 7.63D-01 DXMaxT set to 7.61D-01 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 -1 1 0 0 ITU= -1 0 0 0 1 0 0 -1 0 0 1 0 1 1 0 Eigenvalues --- 0.00083 0.00708 0.01008 0.01032 0.01194 Eigenvalues --- 0.02186 0.02329 0.02515 0.02628 0.02704 Eigenvalues --- 0.03170 0.03711 0.04714 0.05660 0.06073 Eigenvalues --- 0.07214 0.09317 0.09671 0.10094 0.10529 Eigenvalues --- 0.11009 0.11234 0.11348 0.12792 0.14547 Eigenvalues --- 0.15509 0.16347 0.16976 0.18614 0.19479 Eigenvalues --- 0.20968 0.22599 0.25296 0.25812 0.25998 Eigenvalues --- 0.27192 0.27631 0.27694 0.28303 0.31949 Eigenvalues --- 0.36027 0.40278 0.43170 0.47170 0.51422 Eigenvalues --- 0.56506 0.57435 0.59863 0.66418 0.74310 Eigenvalues --- 0.83892 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-9.94776450D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86952 0.36252 -0.28131 0.03816 0.01111 Iteration 1 RMS(Cart)= 0.03073058 RMS(Int)= 0.00083087 Iteration 2 RMS(Cart)= 0.00079854 RMS(Int)= 0.00052092 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00052092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65702 -0.00110 -0.00120 -0.00031 -0.00120 2.65581 R2 2.66122 0.00012 0.00024 0.00019 0.00051 2.66173 R3 2.81351 0.00025 0.00183 0.00023 0.00173 2.81523 R4 2.65755 -0.00002 -0.00020 0.00012 0.00006 2.65761 R5 2.84479 -0.00060 -0.00030 -0.00041 -0.00029 2.84450 R6 2.05743 0.00005 0.00004 0.00005 0.00009 2.05752 R7 2.63297 0.00019 0.00023 -0.00002 0.00007 2.63303 R8 2.63355 0.00006 0.00004 -0.00004 -0.00009 2.63346 R9 2.05939 0.00005 0.00000 0.00007 0.00007 2.05946 R10 2.64478 0.00026 0.00052 0.00023 0.00052 2.64530 R11 2.05656 0.00003 -0.00002 -0.00002 -0.00004 2.05653 R12 2.05756 0.00003 -0.00003 0.00001 -0.00002 2.05753 R13 3.18394 -0.00072 0.00334 -0.00094 0.00233 3.18627 R14 2.76451 -0.00005 0.00073 0.00000 0.00073 2.76524 R15 3.44681 -0.00024 -0.00091 -0.00006 -0.00132 3.44549 R16 2.69971 -0.00112 -0.00180 -0.00001 -0.00145 2.69826 R17 2.09642 -0.00011 0.00037 0.00000 0.00037 2.09679 R18 2.09249 0.00004 0.00064 0.00002 0.00066 2.09315 R19 2.09968 0.00009 -0.00041 0.00059 0.00018 2.09986 R20 2.10134 -0.00008 0.00049 -0.00032 0.00017 2.10152 A1 2.08199 0.00009 -0.00086 0.00029 -0.00063 2.08136 A2 2.13803 -0.00036 0.00227 -0.00015 0.00315 2.14118 A3 2.06309 0.00026 -0.00149 -0.00014 -0.00258 2.06051 A4 2.08443 0.00023 0.00148 -0.00026 0.00082 2.08525 A5 2.16397 0.00007 -0.00324 0.00012 -0.00132 2.16265 A6 2.03463 -0.00030 0.00165 0.00014 0.00041 2.03505 A7 2.08800 0.00001 0.00012 -0.00005 -0.00004 2.08795 A8 2.10794 -0.00002 0.00019 -0.00013 0.00029 2.10823 A9 2.08724 0.00001 -0.00031 0.00018 -0.00024 2.08700 A10 2.10904 0.00000 -0.00063 0.00024 -0.00005 2.10900 A11 2.08878 -0.00001 0.00026 -0.00030 -0.00020 2.08858 A12 2.08536 0.00001 0.00036 0.00005 0.00025 2.08561 A13 2.09017 -0.00015 -0.00024 -0.00013 -0.00041 2.08976 A14 2.09684 0.00005 0.00011 0.00013 0.00025 2.09710 A15 2.09617 0.00009 0.00014 0.00000 0.00016 2.09633 A16 2.09278 -0.00015 0.00006 0.00000 -0.00002 2.09276 A17 2.09560 0.00006 -0.00005 0.00002 0.00001 2.09562 A18 2.09479 0.00009 -0.00001 -0.00003 0.00001 2.09480 A19 1.92659 0.00028 -0.00457 0.00073 -0.00407 1.92252 A20 1.69666 -0.00033 -0.00309 -0.00032 -0.00211 1.69455 A21 1.87856 0.00014 -0.00058 0.00032 -0.00004 1.87852 A22 2.08419 -0.00005 -0.01724 0.00106 -0.01396 2.07024 A23 1.96612 0.00007 0.00653 0.00015 0.00732 1.97344 A24 1.94165 0.00010 -0.00207 0.00048 -0.00177 1.93988 A25 1.87985 -0.00005 -0.00131 -0.00026 -0.00165 1.87820 A26 1.85367 -0.00001 -0.00021 0.00007 0.00002 1.85369 A27 2.01959 0.00026 -0.01075 -0.00031 -0.00845 2.01114 A28 1.94567 -0.00014 0.00368 0.00019 0.00317 1.94884 A29 1.92906 0.00007 -0.00051 0.00052 -0.00051 1.92855 A30 1.78589 -0.00026 0.00000 -0.00081 -0.00165 1.78424 A31 1.86819 -0.00006 0.00838 -0.00035 0.00724 1.87543 A32 1.90790 0.00012 -0.00032 0.00072 0.00058 1.90847 A33 3.79532 0.00008 -0.00229 0.00056 -0.00175 3.79357 A34 3.73352 -0.00007 -0.00152 -0.00018 -0.00163 3.73189 A35 4.19693 -0.00008 0.00455 -0.00030 0.00448 4.20141 A36 4.24937 0.00019 0.00142 0.00063 0.00245 4.25182 D1 -0.00111 -0.00002 0.00014 0.00018 0.00026 -0.00085 D2 -3.12299 -0.00002 0.00447 0.00064 0.00500 -3.11799 D3 -3.12980 0.00003 0.00458 0.00050 0.00503 -3.12478 D4 0.03150 0.00003 0.00891 0.00096 0.00976 0.04127 D5 3.13623 0.00003 0.00072 0.00042 0.00116 3.13739 D6 -0.00216 0.00003 0.00059 0.00033 0.00098 -0.00118 D7 -0.01771 -0.00003 -0.00347 0.00012 -0.00334 -0.02105 D8 3.12709 -0.00003 -0.00360 0.00003 -0.00352 3.12356 D9 -0.49068 -0.00010 0.03603 -0.00087 0.03487 -0.45581 D10 -2.63022 -0.00005 0.03360 -0.00073 0.03273 -2.59749 D11 2.66368 -0.00005 0.04042 -0.00057 0.03957 2.70325 D12 0.52414 0.00000 0.03799 -0.00043 0.03743 0.56157 D13 0.00486 0.00000 -0.00062 -0.00077 -0.00137 0.00348 D14 -3.13470 0.00001 -0.00062 -0.00038 -0.00102 -3.13572 D15 3.12817 0.00000 -0.00474 -0.00120 -0.00579 3.12238 D16 -0.01139 0.00001 -0.00474 -0.00081 -0.00543 -0.01682 D17 -0.09031 -0.00015 -0.06807 0.00010 -0.06805 -0.15837 D18 -2.12124 0.00011 -0.06347 0.00123 -0.06250 -2.18374 D19 2.03625 0.00001 -0.06523 -0.00018 -0.06505 1.97119 D20 3.07048 -0.00016 -0.06386 0.00056 -0.06345 3.00703 D21 1.03955 0.00011 -0.05925 0.00168 -0.05789 0.98166 D22 -1.08615 0.00001 -0.06101 0.00028 -0.06045 -1.14660 D23 0.00174 -0.00001 -0.00083 -0.00027 -0.00112 0.00062 D24 3.14029 -0.00001 -0.00038 -0.00019 -0.00059 3.13970 D25 -3.13665 -0.00001 -0.00096 -0.00036 -0.00130 -3.13795 D26 0.00190 -0.00001 -0.00051 -0.00028 -0.00078 0.00113 D27 -0.00530 0.00002 0.00038 0.00084 0.00125 -0.00406 D28 3.14007 0.00000 0.00007 0.00051 0.00057 3.14064 D29 3.13426 0.00001 0.00038 0.00045 0.00089 3.13515 D30 -0.00355 0.00000 0.00007 0.00011 0.00021 -0.00334 D31 0.00198 -0.00001 0.00035 -0.00032 0.00000 0.00199 D32 -3.13657 -0.00002 -0.00010 -0.00040 -0.00052 -3.13709 D33 3.13979 0.00000 0.00066 0.00002 0.00068 3.14048 D34 0.00124 0.00000 0.00021 -0.00006 0.00016 0.00140 D35 0.93746 -0.00020 -0.03263 0.00104 -0.03187 0.90559 D36 -1.01532 -0.00028 -0.02941 0.00062 -0.02973 -1.04505 D37 0.86315 0.00018 -0.02455 -0.00017 -0.02448 0.83867 D38 -1.25448 0.00014 -0.02432 -0.00007 -0.02430 -1.27878 D39 -1.12861 -0.00002 -0.01821 -0.00092 -0.01920 -1.14781 D40 3.03694 -0.00006 -0.01798 -0.00083 -0.01902 3.01792 D41 0.69576 0.00044 0.07481 -0.00058 0.07471 0.77047 D42 2.81481 0.00022 0.07356 -0.00109 0.07287 2.88768 D43 -1.46297 0.00022 0.07651 -0.00078 0.07556 -1.38741 Item Value Threshold Converged? Maximum Force 0.001115 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.125936 0.001800 NO RMS Displacement 0.030770 0.001200 NO Predicted change in Energy=-3.959842D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.911189 1.292070 0.260874 2 6 0 4.127066 2.290407 -0.342126 3 1 0 6.911170 0.727000 0.866389 4 6 0 6.298440 1.494693 0.396620 5 6 0 4.740289 3.471413 -0.797092 6 6 0 6.114159 3.661114 -0.660979 7 6 0 6.896023 2.667670 -0.059905 8 1 0 4.134379 4.249959 -1.260181 9 1 0 6.577288 4.579002 -1.017799 10 1 0 7.969227 2.812765 0.052640 11 16 0 2.575971 0.130476 1.193569 12 8 0 2.064949 0.924695 -0.203218 13 8 0 2.471940 1.023603 2.348017 14 6 0 4.339818 0.005746 0.749018 15 1 0 4.433220 -0.768632 -0.040141 16 1 0 4.902440 -0.374951 1.623894 17 6 0 2.634601 2.196598 -0.513913 18 1 0 2.334258 2.336252 -1.574599 19 1 0 2.121537 2.955004 0.117193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405394 0.000000 3 H 2.164689 3.414086 0.000000 4 C 1.408527 2.427709 1.088794 0.000000 5 C 2.428588 1.406348 3.874493 2.785715 0.000000 6 C 2.812351 2.434963 3.402514 2.417820 1.393569 7 C 2.436133 2.808755 2.150453 1.393340 2.415914 8 H 3.415574 2.163960 4.964283 3.875518 1.089821 9 H 3.900617 3.420204 4.301111 3.404600 2.156393 10 H 3.421618 3.897551 2.476304 2.155729 3.403220 11 S 2.769921 3.070758 4.388261 4.043883 4.450716 12 O 2.907133 2.477254 4.966789 4.313600 3.741110 13 O 3.221518 3.403102 4.689346 4.321108 4.585728 14 C 1.489758 2.540774 2.673170 2.485427 3.815978 15 H 2.136717 3.089117 3.032977 2.965206 4.318015 16 H 2.153336 3.401554 2.413111 2.636396 4.547745 17 C 2.569303 1.505245 4.728001 3.839981 2.477754 18 H 3.331644 2.176064 5.431044 4.506514 2.771659 19 H 3.250869 2.162130 5.335342 4.433633 2.821428 6 7 8 9 10 6 C 0.000000 7 C 1.399833 0.000000 8 H 2.150654 3.401615 0.000000 9 H 1.088268 2.161561 2.476858 0.000000 10 H 2.161071 1.088800 4.300592 2.490568 0.000000 11 S 5.331372 5.164436 5.041792 6.378877 6.130547 12 O 4.908527 5.137877 4.056734 5.863336 6.204093 13 O 5.410757 5.298449 5.117828 6.389325 6.220130 14 C 4.300941 3.778145 4.700258 5.389118 4.640787 15 H 4.778457 4.227761 5.173399 5.843804 5.033722 16 H 4.793613 4.008378 5.504325 5.858780 4.694203 17 C 3.778063 4.311351 2.650007 4.634062 5.399896 18 H 4.108238 4.818075 2.646048 4.831487 5.884544 19 H 4.128580 4.786402 2.761448 4.876402 5.849776 11 12 13 14 15 11 S 0.000000 12 O 1.686103 0.000000 13 O 1.463301 2.585387 0.000000 14 C 1.823277 2.631776 2.661166 0.000000 15 H 2.404123 2.915931 3.572398 1.109575 0.000000 16 H 2.419317 3.616458 2.896142 1.107647 1.773179 17 C 2.681007 1.427856 3.097261 3.050015 3.500297 18 H 3.547764 1.986381 4.138711 3.853924 4.049754 19 H 3.056641 2.056215 2.971476 3.744075 4.385669 16 17 18 19 16 H 0.000000 17 C 4.040566 0.000000 18 H 4.916965 1.111200 0.000000 19 H 4.592621 1.112074 1.813909 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 0.553169 -0.646559 -0.271990 2 6 0 0.657966 0.746067 -0.114683 3 1 0 1.633181 -2.522541 -0.260091 4 6 0 1.708022 -1.442616 -0.143323 5 6 0 1.911065 1.318109 0.168736 6 6 0 3.048425 0.522195 0.291065 7 6 0 2.945060 -0.865094 0.135246 8 1 0 1.994909 2.397130 0.296775 9 1 0 4.012774 0.976672 0.509719 10 1 0 3.829901 -1.491823 0.234000 11 16 0 -2.194493 -0.388263 -0.035133 12 8 0 -1.731763 1.109061 -0.657102 13 8 0 -2.168134 -0.356505 1.427586 14 6 0 -0.733457 -1.325195 -0.593588 15 1 0 -0.820935 -1.460628 -1.691387 16 1 0 -0.770677 -2.340694 -0.152841 17 6 0 -0.510395 1.691195 -0.200864 18 1 0 -0.336081 2.491406 -0.951891 19 1 0 -0.711132 2.153631 0.790381 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1260161 0.7419912 0.6200941 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 343.2261261681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004361 0.001593 0.000166 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) = -0.779882026529E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000196721 0.000453655 -0.000087954 2 6 0.000166165 -0.000564018 -0.000028598 3 1 0.000010669 -0.000015424 0.000008578 4 6 -0.000006334 0.000024724 -0.000009716 5 6 -0.000077643 0.000007057 -0.000001203 6 6 -0.000030170 0.000058670 -0.000036842 7 6 0.000093738 -0.000013252 0.000022779 8 1 -0.000009747 0.000018215 -0.000005690 9 1 -0.000002233 0.000014577 -0.000003772 10 1 0.000011313 -0.000002449 0.000000077 11 16 -0.000150023 0.000251697 -0.000081421 12 8 0.000513300 0.000146638 -0.000274582 13 8 -0.000016457 0.000015237 0.000082259 14 6 -0.000024306 0.000016717 -0.000269267 15 1 -0.000106831 0.000006150 0.000103883 16 1 -0.000084715 -0.000045238 0.000013744 17 6 -0.000144179 -0.000164355 0.000577099 18 1 -0.000007544 -0.000085388 -0.000015820 19 1 0.000061717 -0.000123212 0.000006447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577099 RMS 0.000167263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000579379 RMS 0.000107172 Search for a local minimum. Step number 56 out of a maximum of 109 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 51 52 53 54 55 56 DE= -5.76D-05 DEPred=-3.96D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 1.2795D+00 6.7215D-01 Trust test= 1.46D+00 RLast= 2.24D-01 DXMaxT set to 7.61D-01 ITU= 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 -1 1 0 ITU= 0 -1 0 0 0 1 0 0 -1 0 0 1 0 1 1 0 Eigenvalues --- 0.00044 0.00693 0.00967 0.01031 0.01194 Eigenvalues --- 0.02185 0.02330 0.02517 0.02630 0.02702 Eigenvalues --- 0.03166 0.03692 0.04688 0.05458 0.06193 Eigenvalues --- 0.07222 0.09291 0.09541 0.10021 0.10539 Eigenvalues --- 0.11009 0.11233 0.11348 0.12782 0.14249 Eigenvalues --- 0.15329 0.16169 0.16832 0.18609 0.19441 Eigenvalues --- 0.20785 0.22485 0.25290 0.25804 0.25969 Eigenvalues --- 0.27107 0.27488 0.27654 0.28687 0.31860 Eigenvalues --- 0.35924 0.40054 0.42156 0.47168 0.51836 Eigenvalues --- 0.56365 0.57259 0.59859 0.66501 0.73347 Eigenvalues --- 0.82860 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-2.91416614D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86686 0.10050 0.26521 -0.46371 0.23115 Iteration 1 RMS(Cart)= 0.01296295 RMS(Int)= 0.00032388 Iteration 2 RMS(Cart)= 0.00013532 RMS(Int)= 0.00030517 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65581 -0.00053 -0.00069 -0.00004 -0.00056 2.65525 R2 2.66173 0.00007 0.00002 0.00022 0.00029 2.66202 R3 2.81523 0.00008 0.00074 0.00009 0.00062 2.81586 R4 2.65761 0.00002 -0.00018 0.00015 0.00004 2.65765 R5 2.84450 -0.00020 -0.00013 -0.00019 -0.00007 2.84443 R6 2.05752 0.00002 0.00001 0.00003 0.00003 2.05756 R7 2.63303 0.00006 0.00014 -0.00009 -0.00004 2.63299 R8 2.63346 0.00002 0.00004 -0.00004 -0.00005 2.63342 R9 2.05946 0.00002 -0.00003 0.00005 0.00002 2.05948 R10 2.64530 0.00007 0.00019 0.00012 0.00018 2.64548 R11 2.05653 0.00001 0.00000 0.00000 0.00000 2.05653 R12 2.05753 0.00001 0.00000 0.00000 0.00000 2.05753 R13 3.18627 -0.00029 0.00139 -0.00041 0.00095 3.18723 R14 2.76524 0.00008 0.00021 0.00017 0.00038 2.76562 R15 3.44549 -0.00006 -0.00040 0.00011 -0.00049 3.44500 R16 2.69826 -0.00058 -0.00079 -0.00008 -0.00066 2.69760 R17 2.09679 -0.00009 0.00002 0.00008 0.00010 2.09689 R18 2.09315 -0.00002 0.00024 0.00010 0.00034 2.09349 R19 2.09986 0.00001 -0.00033 0.00031 -0.00002 2.09984 R20 2.10152 -0.00011 0.00028 -0.00037 -0.00009 2.10142 A1 2.08136 0.00004 -0.00054 0.00036 -0.00021 2.08116 A2 2.14118 -0.00018 0.00076 -0.00008 0.00127 2.14245 A3 2.06051 0.00014 -0.00026 -0.00027 -0.00109 2.05942 A4 2.08525 0.00010 0.00098 -0.00044 0.00031 2.08557 A5 2.16265 0.00002 -0.00214 0.00018 -0.00092 2.16173 A6 2.03505 -0.00012 0.00112 0.00024 0.00056 2.03560 A7 2.08795 0.00000 0.00014 -0.00012 -0.00005 2.08790 A8 2.10823 0.00000 0.00006 -0.00011 0.00008 2.10832 A9 2.08700 0.00000 -0.00020 0.00024 -0.00003 2.08696 A10 2.10900 -0.00001 -0.00051 0.00024 -0.00007 2.10893 A11 2.08858 0.00001 0.00025 -0.00018 -0.00003 2.08855 A12 2.08561 0.00000 0.00026 -0.00006 0.00010 2.08571 A13 2.08976 -0.00006 -0.00010 0.00003 -0.00008 2.08967 A14 2.09710 0.00002 0.00003 0.00003 0.00007 2.09716 A15 2.09633 0.00004 0.00007 -0.00006 0.00002 2.09634 A16 2.09276 -0.00007 0.00009 -0.00008 -0.00004 2.09272 A17 2.09562 0.00003 -0.00007 0.00009 0.00004 2.09566 A18 2.09480 0.00004 -0.00002 -0.00001 0.00000 2.09480 A19 1.92252 0.00009 -0.00193 0.00006 -0.00200 1.92052 A20 1.69455 -0.00015 -0.00138 0.00040 -0.00022 1.69434 A21 1.87852 0.00011 -0.00017 0.00024 0.00020 1.87872 A22 2.07024 -0.00007 -0.00694 0.00009 -0.00553 2.06470 A23 1.97344 0.00005 0.00253 0.00053 0.00342 1.97687 A24 1.93988 0.00002 -0.00099 0.00017 -0.00093 1.93895 A25 1.87820 -0.00007 -0.00043 -0.00073 -0.00122 1.87699 A26 1.85369 0.00001 -0.00033 0.00015 -0.00009 1.85360 A27 2.01114 0.00015 -0.00477 -0.00008 -0.00332 2.00782 A28 1.94884 -0.00010 0.00139 0.00013 0.00110 1.94993 A29 1.92855 0.00005 0.00014 0.00016 0.00000 1.92855 A30 1.78424 -0.00013 0.00053 -0.00041 -0.00038 1.78385 A31 1.87543 -0.00005 0.00291 0.00013 0.00257 1.87800 A32 1.90847 0.00006 0.00001 0.00004 0.00016 1.90863 A33 3.79357 0.00003 -0.00132 0.00031 -0.00102 3.79255 A34 3.73189 -0.00006 -0.00076 -0.00059 -0.00131 3.73059 A35 4.20141 -0.00008 0.00181 -0.00037 0.00157 4.20298 A36 4.25182 0.00011 0.00043 0.00065 0.00130 4.25312 D1 -0.00085 -0.00002 0.00003 0.00005 0.00005 -0.00080 D2 -3.11799 0.00001 0.00131 0.00093 0.00218 -3.11581 D3 -3.12478 -0.00002 0.00214 -0.00035 0.00175 -3.12302 D4 0.04127 0.00001 0.00342 0.00053 0.00388 0.04515 D5 3.13739 0.00001 0.00018 0.00013 0.00033 3.13772 D6 -0.00118 0.00001 0.00022 0.00001 0.00027 -0.00091 D7 -0.02105 0.00000 -0.00180 0.00052 -0.00127 -0.02232 D8 3.12356 0.00000 -0.00176 0.00040 -0.00133 3.12224 D9 -0.45581 -0.00004 0.01414 0.00147 0.01545 -0.44036 D10 -2.59749 0.00000 0.01309 0.00137 0.01440 -2.58309 D11 2.70325 -0.00003 0.01622 0.00106 0.01712 2.72037 D12 0.56157 0.00000 0.01517 0.00097 0.01607 0.57764 D13 0.00348 0.00002 -0.00011 -0.00020 -0.00029 0.00319 D14 -3.13572 0.00001 -0.00016 -0.00011 -0.00029 -3.13601 D15 3.12238 0.00000 -0.00137 -0.00101 -0.00229 3.12009 D16 -0.01682 -0.00001 -0.00142 -0.00093 -0.00229 -0.01911 D17 -0.15837 -0.00010 -0.02549 -0.00190 -0.02745 -0.18582 D18 -2.18374 0.00003 -0.02395 -0.00141 -0.02551 -2.20925 D19 1.97119 -0.00002 -0.02502 -0.00166 -0.02647 1.94472 D20 3.00703 -0.00008 -0.02425 -0.00104 -0.02537 2.98166 D21 0.98166 0.00005 -0.02271 -0.00054 -0.02344 0.95822 D22 -1.14660 0.00000 -0.02377 -0.00079 -0.02440 -1.17099 D23 0.00062 0.00000 -0.00041 0.00007 -0.00035 0.00027 D24 3.13970 0.00000 -0.00017 0.00001 -0.00017 3.13953 D25 -3.13795 0.00001 -0.00037 -0.00006 -0.00041 -3.13836 D26 0.00113 0.00000 -0.00012 -0.00011 -0.00023 0.00090 D27 -0.00406 0.00000 -0.00008 0.00027 0.00021 -0.00385 D28 3.14064 0.00000 -0.00009 0.00016 0.00006 3.14070 D29 3.13515 0.00000 -0.00002 0.00019 0.00021 3.13536 D30 -0.00334 0.00000 -0.00003 0.00008 0.00006 -0.00328 D31 0.00199 -0.00001 0.00034 -0.00021 0.00012 0.00210 D32 -3.13709 0.00000 0.00009 -0.00015 -0.00007 -3.13716 D33 3.14048 -0.00001 0.00035 -0.00010 0.00026 3.14074 D34 0.00140 0.00000 0.00011 -0.00004 0.00007 0.00148 D35 0.90559 -0.00004 -0.01073 0.00110 -0.00979 0.89580 D36 -1.04505 -0.00011 -0.00944 0.00064 -0.00936 -1.05441 D37 0.83867 0.00009 -0.01037 -0.00180 -0.01203 0.82665 D38 -1.27878 0.00004 -0.01053 -0.00183 -0.01230 -1.29108 D39 -1.14781 0.00002 -0.00769 -0.00210 -0.00982 -1.15763 D40 3.01792 -0.00004 -0.00785 -0.00212 -0.01009 3.00783 D41 0.77047 0.00023 0.02716 0.00116 0.02862 0.79909 D42 2.88768 0.00010 0.02669 0.00100 0.02792 2.91560 D43 -1.38741 0.00010 0.02812 0.00091 0.02892 -1.35849 Item Value Threshold Converged? Maximum Force 0.000579 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.050715 0.001800 NO RMS Displacement 0.012969 0.001200 NO Predicted change in Energy=-1.293127D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.911478 1.294427 0.263337 2 6 0 4.127948 2.292111 -0.340821 3 1 0 6.912030 0.728116 0.866232 4 6 0 6.299426 1.495520 0.395783 5 6 0 4.741789 3.471025 -0.800427 6 6 0 6.116119 3.659360 -0.667340 7 6 0 6.897780 2.666459 -0.064886 8 1 0 4.135953 4.248917 -1.264728 9 1 0 6.579837 4.575592 -1.027636 10 1 0 7.971385 2.810396 0.045287 11 16 0 2.571441 0.121288 1.178619 12 8 0 2.072925 0.919218 -0.221180 13 8 0 2.447771 1.011005 2.334018 14 6 0 4.340950 0.008647 0.754896 15 1 0 4.448587 -0.770894 -0.027410 16 1 0 4.896307 -0.361844 1.638972 17 6 0 2.634716 2.200144 -0.506482 18 1 0 2.327294 2.361722 -1.562004 19 1 0 2.124231 2.943673 0.144030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405097 0.000000 3 H 2.164809 3.413820 0.000000 4 C 1.408680 2.427439 1.088813 0.000000 5 C 2.428573 1.406370 3.874434 2.785637 0.000000 6 C 2.812512 2.434914 3.402573 2.417858 1.393543 7 C 2.436308 2.808603 2.150431 1.393321 2.415915 8 H 3.415469 2.163968 4.964235 3.875450 1.089830 9 H 3.900779 3.420199 4.301181 3.404644 2.156412 10 H 3.421803 3.897397 2.476302 2.155735 3.403226 11 S 2.773044 3.073090 4.393921 4.049595 4.455084 12 O 2.903950 2.474322 4.963459 4.309998 3.737658 13 O 3.230774 3.408664 4.707868 4.338981 4.597713 14 C 1.490088 2.541687 2.672168 2.485031 3.816774 15 H 2.136435 3.095648 3.018970 2.956574 4.321736 16 H 2.153099 3.399034 2.418321 2.638951 4.545924 17 C 2.568382 1.505206 4.727221 3.839359 2.478165 18 H 3.339010 2.176806 5.439190 4.512323 2.764116 19 H 3.240832 2.162058 5.324780 4.426374 2.832263 6 7 8 9 10 6 C 0.000000 7 C 1.399928 0.000000 8 H 2.150699 3.401689 0.000000 9 H 1.088269 2.161658 2.476993 0.000000 10 H 2.161155 1.088799 4.300700 2.490680 0.000000 11 S 5.337626 5.171210 5.045291 6.385580 6.138008 12 O 4.904575 5.133859 4.053638 5.859326 6.199951 13 O 5.429429 5.319572 5.126890 6.409444 6.243910 14 C 4.301358 3.778014 4.701148 5.389529 4.640410 15 H 4.776748 4.220823 5.179499 5.841883 5.024045 16 H 4.793442 4.009943 5.501702 5.858613 4.696706 17 C 3.778274 4.311169 2.650684 4.634473 5.399712 18 H 4.103593 4.819084 2.630804 4.823991 5.885614 19 H 4.135904 4.786154 2.781239 4.887575 5.849507 11 12 13 14 15 11 S 0.000000 12 O 1.686607 0.000000 13 O 1.463502 2.584177 0.000000 14 C 1.823017 2.631691 2.661291 0.000000 15 H 2.402951 2.921951 3.571382 1.109627 0.000000 16 H 2.418749 3.615628 2.891907 1.107825 1.773303 17 C 2.676790 1.427508 3.085035 3.050404 3.513788 18 H 3.548261 1.985782 4.125280 3.867789 4.082664 19 H 3.039116 2.057773 2.938695 3.728455 4.385206 16 17 18 19 16 H 0.000000 17 C 4.035039 0.000000 18 H 4.925837 1.111189 0.000000 19 H 4.565709 1.112024 1.813961 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 0.555056 -0.648569 -0.262505 2 6 0 0.659334 0.744331 -0.110013 3 1 0 1.637364 -2.523367 -0.250638 4 6 0 1.711579 -1.443019 -0.137268 5 6 0 1.913179 1.318801 0.165185 6 6 0 3.052014 0.524576 0.284446 7 6 0 2.949344 -0.863400 0.133512 8 1 0 1.996348 2.398356 0.289177 9 1 0 4.016960 0.980780 0.496780 10 1 0 3.835334 -1.488883 0.229823 11 16 0 -2.196913 -0.387573 -0.042683 12 8 0 -1.723673 1.104781 -0.670034 13 8 0 -2.185982 -0.342839 1.420094 14 6 0 -0.731565 -1.330989 -0.577581 15 1 0 -0.814249 -1.484414 -1.673435 16 1 0 -0.770429 -2.339352 -0.120449 17 6 0 -0.511549 1.686763 -0.190629 18 1 0 -0.334601 2.500540 -0.926291 19 1 0 -0.723229 2.131003 0.806587 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1337113 0.7403852 0.6187252 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 343.2040328422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001676 0.000729 0.000090 Ang= 0.21 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) = -0.780004793663E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086600 0.000196865 -0.000020418 2 6 0.000126411 -0.000321367 -0.000039129 3 1 0.000003437 -0.000004695 0.000003334 4 6 -0.000017789 0.000024714 -0.000012172 5 6 -0.000046455 0.000017156 0.000006289 6 6 -0.000015207 0.000025832 -0.000018011 7 6 0.000042995 -0.000005091 0.000012139 8 1 -0.000003744 0.000010155 -0.000002333 9 1 -0.000001810 0.000006967 -0.000000986 10 1 0.000004887 -0.000001372 -0.000000680 11 16 -0.000109048 0.000083397 -0.000039278 12 8 0.000275400 0.000094454 -0.000155844 13 8 -0.000010319 0.000032895 0.000065319 14 6 0.000073606 0.000039788 -0.000185732 15 1 -0.000069831 -0.000003061 0.000081306 16 1 -0.000084120 -0.000009818 -0.000004349 17 6 -0.000125680 -0.000065135 0.000312268 18 1 0.000001788 -0.000047067 -0.000005196 19 1 0.000042078 -0.000074618 0.000003470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321367 RMS 0.000093353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000308854 RMS 0.000057614 Search for a local minimum. Step number 57 out of a maximum of 109 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 51 52 53 54 55 56 57 DE= -1.23D-05 DEPred=-1.29D-05 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 9.01D-02 DXNew= 1.2795D+00 2.7038D-01 Trust test= 9.49D-01 RLast= 9.01D-02 DXMaxT set to 7.61D-01 ITU= 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 -1 1 ITU= 0 0 -1 0 0 0 1 0 0 -1 0 0 1 0 1 1 0 Eigenvalues --- 0.00055 0.00703 0.01016 0.01034 0.01194 Eigenvalues --- 0.02187 0.02329 0.02517 0.02630 0.02703 Eigenvalues --- 0.03164 0.03687 0.04650 0.05341 0.06292 Eigenvalues --- 0.06952 0.09275 0.09435 0.09975 0.10545 Eigenvalues --- 0.11009 0.11233 0.11349 0.12779 0.14310 Eigenvalues --- 0.15240 0.16100 0.16794 0.18619 0.19287 Eigenvalues --- 0.20667 0.22440 0.25302 0.25819 0.25966 Eigenvalues --- 0.27009 0.27350 0.27652 0.28178 0.31872 Eigenvalues --- 0.35867 0.39601 0.41374 0.47154 0.52203 Eigenvalues --- 0.55945 0.57146 0.59861 0.66510 0.73224 Eigenvalues --- 0.82571 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 54 53 RFO step: Lambda=-8.92297960D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.35541 -1.79195 0.39804 0.09235 -0.05385 Iteration 1 RMS(Cart)= 0.01354545 RMS(Int)= 0.00016290 Iteration 2 RMS(Cart)= 0.00014300 RMS(Int)= 0.00011665 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65525 -0.00027 -0.00055 0.00001 -0.00048 2.65477 R2 2.66202 0.00002 0.00024 -0.00002 0.00024 2.66226 R3 2.81586 0.00001 0.00057 -0.00005 0.00044 2.81630 R4 2.65765 0.00001 -0.00001 0.00000 0.00002 2.65768 R5 2.84443 -0.00008 -0.00004 0.00005 0.00011 2.84453 R6 2.05756 0.00001 0.00002 0.00000 0.00002 2.05757 R7 2.63299 0.00003 -0.00002 0.00002 -0.00003 2.63296 R8 2.63342 0.00000 -0.00002 -0.00001 -0.00004 2.63337 R9 2.05948 0.00001 -0.00001 0.00001 0.00001 2.05949 R10 2.64548 0.00003 0.00016 0.00003 0.00013 2.64561 R11 2.05653 0.00001 0.00001 -0.00002 -0.00001 2.05652 R12 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R13 3.18723 -0.00014 0.00121 -0.00029 0.00091 3.18814 R14 2.76562 0.00007 0.00041 0.00012 0.00052 2.76614 R15 3.44500 0.00000 -0.00040 0.00026 -0.00023 3.44477 R16 2.69760 -0.00031 -0.00074 0.00006 -0.00059 2.69701 R17 2.09689 -0.00006 0.00008 -0.00003 0.00006 2.09695 R18 2.09349 -0.00004 0.00036 -0.00006 0.00031 2.09379 R19 2.09984 0.00000 -0.00021 0.00014 -0.00007 2.09977 R20 2.10142 -0.00007 -0.00007 -0.00010 -0.00017 2.10125 A1 2.08116 0.00001 -0.00022 -0.00013 -0.00036 2.08080 A2 2.14245 -0.00010 0.00097 0.00020 0.00138 2.14383 A3 2.05942 0.00009 -0.00077 -0.00008 -0.00105 2.05837 A4 2.08557 0.00006 0.00044 0.00007 0.00042 2.08598 A5 2.16173 0.00002 -0.00149 0.00012 -0.00097 2.16076 A6 2.03560 -0.00008 0.00100 -0.00020 0.00050 2.03610 A7 2.08790 0.00000 -0.00003 -0.00001 -0.00006 2.08784 A8 2.10832 0.00001 0.00004 0.00007 0.00016 2.10848 A9 2.08696 0.00000 -0.00001 -0.00006 -0.00010 2.08686 A10 2.10893 -0.00001 -0.00022 0.00006 -0.00009 2.10884 A11 2.08855 0.00001 0.00011 -0.00008 -0.00001 2.08854 A12 2.08571 0.00000 0.00012 0.00002 0.00010 2.08580 A13 2.08967 -0.00003 0.00000 -0.00012 -0.00013 2.08954 A14 2.09716 0.00001 0.00001 0.00007 0.00009 2.09725 A15 2.09634 0.00002 -0.00001 0.00005 0.00005 2.09639 A16 2.09272 -0.00003 -0.00003 0.00005 0.00000 2.09272 A17 2.09566 0.00002 0.00004 -0.00004 0.00001 2.09567 A18 2.09480 0.00002 -0.00001 -0.00001 -0.00001 2.09479 A19 1.92052 0.00004 -0.00215 0.00001 -0.00219 1.91832 A20 1.69434 -0.00008 -0.00015 0.00020 0.00033 1.69467 A21 1.87872 0.00005 0.00020 -0.00030 -0.00006 1.87866 A22 2.06470 -0.00004 -0.00604 0.00036 -0.00516 2.05954 A23 1.97687 0.00004 0.00326 0.00037 0.00374 1.98061 A24 1.93895 0.00001 -0.00107 0.00005 -0.00106 1.93789 A25 1.87699 -0.00004 -0.00131 0.00010 -0.00123 1.87576 A26 1.85360 0.00001 -0.00018 0.00012 -0.00002 1.85358 A27 2.00782 0.00008 -0.00368 -0.00045 -0.00353 2.00429 A28 1.94993 -0.00006 0.00113 0.00006 0.00103 1.95096 A29 1.92855 0.00003 0.00003 0.00007 -0.00002 1.92854 A30 1.78385 -0.00007 0.00021 -0.00023 -0.00022 1.78363 A31 1.87800 -0.00002 0.00262 0.00010 0.00254 1.88054 A32 1.90863 0.00004 -0.00016 0.00048 0.00036 1.90899 A33 3.79255 0.00001 -0.00124 0.00017 -0.00108 3.79147 A34 3.73059 -0.00004 -0.00149 0.00022 -0.00125 3.72934 A35 4.20298 -0.00006 0.00143 -0.00016 0.00131 4.20428 A36 4.25312 0.00008 0.00107 0.00071 0.00185 4.25497 D1 -0.00080 -0.00001 0.00000 -0.00025 -0.00027 -0.00106 D2 -3.11581 0.00001 0.00205 -0.00014 0.00188 -3.11393 D3 -3.12302 -0.00002 0.00141 -0.00016 0.00124 -3.12178 D4 0.04515 0.00001 0.00346 -0.00005 0.00339 0.04854 D5 3.13772 0.00000 0.00013 0.00035 0.00048 3.13820 D6 -0.00091 0.00000 0.00009 0.00042 0.00052 -0.00039 D7 -0.02232 0.00001 -0.00118 0.00026 -0.00092 -0.02324 D8 3.12224 0.00001 -0.00123 0.00033 -0.00088 3.12135 D9 -0.44036 -0.00002 0.01549 0.00166 0.01709 -0.42327 D10 -2.58309 0.00002 0.01431 0.00228 0.01657 -2.56653 D11 2.72037 -0.00002 0.01688 0.00175 0.01857 2.73894 D12 0.57764 0.00002 0.01570 0.00237 0.01805 0.59569 D13 0.00319 0.00001 0.00003 -0.00016 -0.00013 0.00307 D14 -3.13601 0.00001 -0.00012 -0.00003 -0.00015 -3.13616 D15 3.12009 -0.00001 -0.00192 -0.00026 -0.00214 3.11795 D16 -0.01911 -0.00001 -0.00207 -0.00013 -0.00217 -0.02128 D17 -0.18582 -0.00006 -0.02601 -0.00129 -0.02734 -0.21315 D18 -2.20925 0.00001 -0.02461 -0.00074 -0.02541 -2.23467 D19 1.94472 -0.00002 -0.02521 -0.00144 -0.02657 1.91815 D20 2.98166 -0.00004 -0.02401 -0.00119 -0.02524 2.95641 D21 0.95822 0.00003 -0.02261 -0.00063 -0.02332 0.93490 D22 -1.17099 0.00000 -0.02321 -0.00133 -0.02448 -1.19547 D23 0.00027 0.00000 -0.00021 -0.00017 -0.00039 -0.00012 D24 3.13953 0.00000 -0.00007 -0.00012 -0.00020 3.13933 D25 -3.13836 0.00001 -0.00026 -0.00010 -0.00035 -3.13871 D26 0.00090 0.00000 -0.00011 -0.00005 -0.00016 0.00074 D27 -0.00385 0.00000 -0.00015 0.00041 0.00027 -0.00358 D28 3.14070 0.00000 -0.00013 0.00026 0.00013 3.14083 D29 3.13536 0.00000 0.00000 0.00028 0.00030 3.13565 D30 -0.00328 0.00000 0.00002 0.00013 0.00015 -0.00312 D31 0.00210 0.00000 0.00024 -0.00025 -0.00001 0.00209 D32 -3.13716 0.00000 0.00010 -0.00029 -0.00020 -3.13736 D33 3.14074 -0.00001 0.00023 -0.00010 0.00013 3.14087 D34 0.00148 0.00000 0.00008 -0.00014 -0.00006 0.00142 D35 0.89580 -0.00003 -0.00805 0.00003 -0.00809 0.88772 D36 -1.05441 -0.00006 -0.00763 0.00027 -0.00756 -1.06196 D37 0.82665 0.00005 -0.01232 -0.00177 -0.01404 0.81260 D38 -1.29108 0.00000 -0.01269 -0.00214 -0.01481 -1.30589 D39 -1.15763 0.00002 -0.00999 -0.00177 -0.01178 -1.16941 D40 3.00783 -0.00003 -0.01036 -0.00215 -0.01255 2.99528 D41 0.79909 0.00013 0.02644 0.00113 0.02769 0.82678 D42 2.91560 0.00005 0.02601 0.00081 0.02691 2.94251 D43 -1.35849 0.00006 0.02696 0.00127 0.02820 -1.33029 Item Value Threshold Converged? Maximum Force 0.000309 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.050553 0.001800 NO RMS Displacement 0.013547 0.001200 NO Predicted change in Energy=-6.461504D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.911812 1.296794 0.265721 2 6 0 4.128929 2.293995 -0.339479 3 1 0 6.913049 0.729021 0.865268 4 6 0 6.300486 1.496214 0.394405 5 6 0 4.743341 3.470836 -0.803646 6 6 0 6.118165 3.657669 -0.673827 7 6 0 6.899618 2.665100 -0.070392 8 1 0 4.137548 4.248183 -1.268924 9 1 0 6.582467 4.572274 -1.037473 10 1 0 7.973671 2.807682 0.037127 11 16 0 2.566732 0.111370 1.162517 12 8 0 2.080826 0.914615 -0.239255 13 8 0 2.422464 0.996263 2.319582 14 6 0 4.342107 0.011870 0.761159 15 1 0 4.465182 -0.773546 -0.012994 16 1 0 4.889040 -0.347059 1.655401 17 6 0 2.634846 2.204000 -0.498940 18 1 0 2.320439 2.387449 -1.548774 19 1 0 2.127242 2.932152 0.170782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404843 0.000000 3 H 2.164895 3.413486 0.000000 4 C 1.408809 2.427077 1.088821 0.000000 5 C 2.428660 1.406381 3.874333 2.785526 0.000000 6 C 2.812787 2.434842 3.402592 2.417901 1.393521 7 C 2.436516 2.808353 2.150360 1.393302 2.415864 8 H 3.415454 2.163977 4.964140 3.875345 1.089834 9 H 3.901048 3.420176 4.301198 3.404693 2.156438 10 H 3.421990 3.897146 2.476201 2.155723 3.403190 11 S 2.776486 3.075761 4.400037 4.055701 4.459757 12 O 2.900956 2.471327 4.960322 4.306427 3.733870 13 O 3.241222 3.415660 4.727769 4.358361 4.611348 14 C 1.490320 2.542626 2.671120 2.484559 3.817598 15 H 2.136227 3.103138 3.003515 2.947223 4.326347 16 H 2.152668 3.395951 2.424638 2.641959 4.543618 17 C 2.567549 1.505261 4.726484 3.838743 2.478603 18 H 3.346212 2.177559 5.447022 4.517855 2.756701 19 H 3.230672 2.162027 5.314136 4.419037 2.843179 6 7 8 9 10 6 C 0.000000 7 C 1.399998 0.000000 8 H 2.150742 3.401715 0.000000 9 H 1.088263 2.161745 2.477142 0.000000 10 H 2.161211 1.088797 4.300773 2.490782 0.000000 11 S 5.344256 5.178370 5.049020 6.392633 6.145860 12 O 4.900337 5.129666 4.050062 5.854946 6.195620 13 O 5.449934 5.342463 5.137497 6.431430 6.269509 14 C 4.301793 3.777827 4.702068 5.389952 4.639940 15 H 4.775429 4.213557 5.186759 5.840398 5.013701 16 H 4.793110 4.011720 5.498425 5.858251 4.699591 17 C 3.778525 4.310981 2.651354 4.634917 5.399523 18 H 4.098990 4.819916 2.615824 4.816614 5.886485 19 H 4.143333 4.785923 2.801076 4.898868 5.849281 11 12 13 14 15 11 S 0.000000 12 O 1.687090 0.000000 13 O 1.463779 2.582834 0.000000 14 C 1.822895 2.632332 2.661343 0.000000 15 H 2.401877 2.930227 3.570130 1.109656 0.000000 16 H 2.417893 3.614915 2.886113 1.107986 1.773439 17 C 2.672860 1.427196 3.073728 3.050907 3.528747 18 H 3.548562 1.985319 4.112175 3.881535 4.117090 19 H 3.022168 2.059306 2.907260 3.712441 4.385422 16 17 18 19 16 H 0.000000 17 C 4.028708 0.000000 18 H 4.933759 1.111151 0.000000 19 H 4.537053 1.111933 1.814084 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 0.557089 -0.650658 -0.252699 2 6 0 0.660986 0.742536 -0.105048 3 1 0 1.641836 -2.524149 -0.241395 4 6 0 1.715349 -1.443403 -0.131321 5 6 0 1.915538 1.319412 0.161824 6 6 0 3.055854 0.526860 0.277769 7 6 0 2.953848 -0.861733 0.131492 8 1 0 1.998023 2.399470 0.281857 9 1 0 4.021380 0.984729 0.483761 10 1 0 3.840987 -1.486003 0.225039 11 16 0 -2.199458 -0.386733 -0.051045 12 8 0 -1.715102 1.100955 -0.682281 13 8 0 -2.205602 -0.329467 1.411600 14 6 0 -0.729544 -1.336875 -0.560487 15 1 0 -0.807320 -1.510253 -1.653752 16 1 0 -0.770509 -2.336898 -0.085189 17 6 0 -0.512395 1.682414 -0.179999 18 1 0 -0.332937 2.509378 -0.900125 19 1 0 -0.734850 2.108228 0.822792 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1417163 0.7386396 0.6171991 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 343.1717635040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001647 0.000789 0.000116 Ang= 0.21 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) = -0.780068002160E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006094 0.000022915 -0.000007216 2 6 0.000027957 -0.000080769 -0.000032205 3 1 -0.000000067 -0.000002321 0.000001849 4 6 -0.000009292 0.000015877 0.000000774 5 6 -0.000013831 0.000013708 0.000011777 6 6 -0.000005546 -0.000002539 -0.000002850 7 6 0.000006975 0.000000637 0.000001228 8 1 0.000000441 0.000003286 0.000000154 9 1 -0.000000062 0.000001679 -0.000000582 10 1 0.000001493 0.000000269 0.000000096 11 16 -0.000056970 0.000012313 0.000002777 12 8 0.000049892 0.000014186 -0.000042804 13 8 0.000006659 0.000005260 0.000003931 14 6 0.000091615 0.000021019 -0.000074574 15 1 -0.000029839 -0.000005278 0.000053690 16 1 -0.000052786 0.000010527 -0.000011966 17 6 -0.000017021 -0.000003065 0.000084825 18 1 0.000000852 -0.000010259 0.000007339 19 1 0.000005621 -0.000017446 0.000003758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091615 RMS 0.000028774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061396 RMS 0.000016188 Search for a local minimum. Step number 58 out of a maximum of 109 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 51 52 53 54 55 56 57 58 DE= -6.32D-06 DEPred=-6.46D-06 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 9.14D-02 DXNew= 1.2795D+00 2.7413D-01 Trust test= 9.78D-01 RLast= 9.14D-02 DXMaxT set to 7.61D-01 ITU= 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 -1 ITU= 1 0 0 -1 0 0 0 1 0 0 -1 0 0 1 0 1 1 0 Eigenvalues --- 0.00055 0.00687 0.01003 0.01032 0.01194 Eigenvalues --- 0.02184 0.02328 0.02516 0.02630 0.02700 Eigenvalues --- 0.03165 0.03674 0.04655 0.05392 0.06284 Eigenvalues --- 0.06749 0.09202 0.09345 0.09884 0.10535 Eigenvalues --- 0.11009 0.11231 0.11350 0.12744 0.14346 Eigenvalues --- 0.15148 0.16038 0.16780 0.18613 0.19173 Eigenvalues --- 0.20621 0.22341 0.25267 0.25822 0.25975 Eigenvalues --- 0.26316 0.27322 0.27650 0.28072 0.31884 Eigenvalues --- 0.35901 0.39316 0.41046 0.47111 0.51700 Eigenvalues --- 0.55977 0.57163 0.59866 0.66427 0.74592 Eigenvalues --- 0.83874 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 56 55 54 RFO step: Lambda=-1.11176936D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.95002 -1.06517 -0.04382 0.15458 0.00440 Iteration 1 RMS(Cart)= 0.00743228 RMS(Int)= 0.00005592 Iteration 2 RMS(Cart)= 0.00004114 RMS(Int)= 0.00004556 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65477 -0.00006 -0.00022 0.00005 -0.00014 2.65462 R2 2.66226 0.00000 0.00012 0.00001 0.00014 2.66240 R3 2.81630 -0.00001 0.00009 0.00008 0.00014 2.81643 R4 2.65768 0.00000 0.00000 -0.00001 0.00001 2.65768 R5 2.84453 -0.00002 0.00015 -0.00021 -0.00002 2.84451 R6 2.05757 0.00000 0.00000 0.00003 0.00003 2.05760 R7 2.63296 0.00000 -0.00004 0.00001 -0.00004 2.63292 R8 2.63337 0.00000 -0.00002 0.00001 -0.00002 2.63335 R9 2.05949 0.00000 -0.00001 0.00001 0.00001 2.05950 R10 2.64561 0.00000 0.00003 0.00003 0.00004 2.64565 R11 2.05652 0.00000 -0.00001 0.00001 0.00000 2.05652 R12 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R13 3.18814 -0.00003 0.00045 -0.00023 0.00021 3.18835 R14 2.76614 0.00001 0.00035 -0.00010 0.00026 2.76640 R15 3.44477 0.00002 0.00002 0.00012 0.00011 3.44488 R16 2.69701 -0.00006 -0.00028 0.00008 -0.00017 2.69684 R17 2.09695 -0.00004 -0.00001 -0.00014 -0.00014 2.09680 R18 2.09379 -0.00004 0.00016 0.00000 0.00016 2.09395 R19 2.09977 -0.00001 -0.00010 0.00008 -0.00002 2.09975 R20 2.10125 -0.00001 -0.00018 0.00008 -0.00010 2.10115 A1 2.08080 0.00000 -0.00023 0.00006 -0.00017 2.08063 A2 2.14383 -0.00003 0.00070 0.00010 0.00088 2.14471 A3 2.05837 0.00003 -0.00048 -0.00016 -0.00072 2.05766 A4 2.08598 0.00001 0.00025 -0.00007 0.00014 2.08613 A5 2.16076 0.00001 -0.00064 -0.00002 -0.00050 2.16026 A6 2.03610 -0.00002 0.00036 0.00009 0.00033 2.03643 A7 2.08784 0.00000 -0.00004 -0.00003 -0.00008 2.08776 A8 2.10848 0.00000 0.00010 -0.00002 0.00010 2.10857 A9 2.08686 0.00000 -0.00006 0.00005 -0.00002 2.08684 A10 2.10884 0.00000 -0.00008 0.00003 -0.00001 2.10883 A11 2.08854 0.00000 0.00003 -0.00005 -0.00003 2.08851 A12 2.08580 0.00000 0.00005 0.00001 0.00004 2.08585 A13 2.08954 0.00000 -0.00005 0.00002 -0.00004 2.08950 A14 2.09725 0.00000 0.00004 0.00000 0.00003 2.09728 A15 2.09639 0.00000 0.00002 -0.00001 0.00001 2.09640 A16 2.09272 -0.00001 0.00001 -0.00002 -0.00002 2.09270 A17 2.09567 0.00000 0.00000 0.00001 0.00002 2.09569 A18 2.09479 0.00000 -0.00001 0.00001 0.00000 2.09479 A19 1.91832 0.00000 -0.00128 0.00007 -0.00123 1.91710 A20 1.69467 -0.00001 0.00063 0.00018 0.00092 1.69559 A21 1.87866 0.00000 -0.00007 -0.00029 -0.00034 1.87832 A22 2.05954 -0.00003 -0.00230 -0.00015 -0.00224 2.05730 A23 1.98061 0.00001 0.00210 0.00008 0.00222 1.98283 A24 1.93789 0.00000 -0.00065 -0.00006 -0.00073 1.93716 A25 1.87576 -0.00002 -0.00077 0.00008 -0.00070 1.87507 A26 1.85358 0.00000 -0.00003 0.00003 0.00001 1.85359 A27 2.00429 0.00003 -0.00179 0.00000 -0.00155 2.00274 A28 1.95096 -0.00001 0.00040 0.00007 0.00041 1.95137 A29 1.92854 0.00001 0.00005 0.00017 0.00018 1.92871 A30 1.78363 -0.00002 0.00010 -0.00012 -0.00010 1.78353 A31 1.88054 -0.00001 0.00110 -0.00004 0.00098 1.88153 A32 1.90899 0.00001 0.00022 -0.00011 0.00013 1.90912 A33 3.79147 0.00000 -0.00069 -0.00003 -0.00072 3.79075 A34 3.72934 -0.00002 -0.00080 0.00011 -0.00069 3.72865 A35 4.20428 -0.00003 0.00042 -0.00019 0.00024 4.20453 A36 4.25497 0.00003 0.00125 0.00029 0.00156 4.25653 D1 -0.00106 0.00000 -0.00030 0.00001 -0.00030 -0.00136 D2 -3.11393 0.00001 0.00083 -0.00012 0.00069 -3.11324 D3 -3.12178 -0.00002 0.00024 -0.00047 -0.00024 -3.12203 D4 0.04854 0.00000 0.00136 -0.00060 0.00075 0.04929 D5 3.13820 0.00000 0.00025 -0.00001 0.00024 3.13845 D6 -0.00039 0.00000 0.00032 -0.00009 0.00024 -0.00014 D7 -0.02324 0.00001 -0.00024 0.00045 0.00021 -0.02303 D8 3.12135 0.00001 -0.00017 0.00037 0.00021 3.12156 D9 -0.42327 0.00000 0.00944 0.00120 0.01061 -0.41265 D10 -2.56653 0.00003 0.00937 0.00158 0.01094 -2.55558 D11 2.73894 -0.00001 0.00997 0.00072 0.01066 2.74961 D12 0.59569 0.00001 0.00990 0.00110 0.01099 0.60668 D13 0.00307 0.00001 0.00012 0.00003 0.00015 0.00322 D14 -3.13616 0.00001 0.00004 0.00005 0.00009 -3.13607 D15 3.11795 -0.00001 -0.00094 0.00015 -0.00078 3.11716 D16 -0.02128 -0.00001 -0.00103 0.00017 -0.00085 -0.02213 D17 -0.21315 -0.00002 -0.01301 -0.00034 -0.01336 -0.22652 D18 -2.23467 -0.00001 -0.01223 -0.00023 -0.01249 -2.24716 D19 1.91815 -0.00001 -0.01283 -0.00026 -0.01306 1.90509 D20 2.95641 -0.00001 -0.01191 -0.00046 -0.01239 2.94402 D21 0.93490 0.00001 -0.01113 -0.00036 -0.01152 0.92338 D22 -1.19547 0.00000 -0.01173 -0.00039 -0.01209 -1.20756 D23 -0.00012 0.00000 -0.00016 0.00013 -0.00003 -0.00015 D24 3.13933 0.00000 -0.00008 0.00005 -0.00003 3.13930 D25 -3.13871 0.00000 -0.00009 0.00005 -0.00003 -3.13874 D26 0.00074 0.00000 -0.00001 -0.00002 -0.00003 0.00071 D27 -0.00358 0.00000 0.00004 0.00002 0.00006 -0.00352 D28 3.14083 0.00000 0.00003 -0.00003 0.00000 3.14082 D29 3.13565 0.00000 0.00012 -0.00001 0.00012 3.13577 D30 -0.00312 0.00000 0.00011 -0.00005 0.00006 -0.00307 D31 0.00209 0.00000 -0.00002 -0.00009 -0.00012 0.00197 D32 -3.13736 0.00000 -0.00010 -0.00002 -0.00012 -3.13749 D33 3.14087 0.00000 -0.00001 -0.00005 -0.00006 3.14081 D34 0.00142 0.00000 -0.00009 0.00003 -0.00006 0.00136 D35 0.88772 -0.00002 -0.00196 -0.00024 -0.00222 0.88549 D36 -1.06196 -0.00001 -0.00181 -0.00002 -0.00191 -1.06388 D37 0.81260 0.00001 -0.00842 -0.00078 -0.00919 0.80341 D38 -1.30589 -0.00002 -0.00917 -0.00111 -0.01026 -1.31615 D39 -1.16941 0.00002 -0.00727 -0.00086 -0.00814 -1.17755 D40 2.99528 -0.00002 -0.00801 -0.00118 -0.00921 2.98607 D41 0.82678 0.00003 0.01224 0.00058 0.01287 0.83965 D42 2.94251 0.00002 0.01186 0.00058 0.01247 2.95498 D43 -1.33029 0.00001 0.01258 0.00039 0.01295 -1.31734 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.026146 0.001800 NO RMS Displacement 0.007431 0.001200 NO Predicted change in Energy=-9.979261D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.912027 1.297994 0.266556 2 6 0 4.129413 2.295181 -0.338838 3 1 0 6.913636 0.729095 0.863889 4 6 0 6.301121 1.496377 0.393077 5 6 0 4.744187 3.471041 -0.805021 6 6 0 6.119317 3.656873 -0.677153 7 6 0 6.900699 2.664208 -0.073733 8 1 0 4.138408 4.248357 -1.270380 9 1 0 6.583942 4.570703 -1.042336 10 1 0 7.975027 2.805927 0.032182 11 16 0 2.564153 0.105633 1.153295 12 8 0 2.084373 0.912920 -0.248402 13 8 0 2.408628 0.986650 2.312030 14 6 0 4.342840 0.013804 0.764704 15 1 0 4.474888 -0.775575 -0.003810 16 1 0 4.884524 -0.337655 1.665191 17 6 0 2.634941 2.206226 -0.495127 18 1 0 2.317125 2.400688 -1.541936 19 1 0 2.128716 2.926436 0.184073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404767 0.000000 3 H 2.164923 3.413367 0.000000 4 C 1.408881 2.426953 1.088835 0.000000 5 C 2.428699 1.406385 3.874278 2.785458 0.000000 6 C 2.812907 2.434827 3.402592 2.417888 1.393509 7 C 2.436628 2.808290 2.150341 1.393282 2.415844 8 H 3.415450 2.163965 4.964090 3.875281 1.089838 9 H 3.901169 3.420178 4.301202 3.404684 2.156449 10 H 3.422099 3.897084 2.476190 2.155719 3.403177 11 S 2.778586 3.077438 4.403460 4.059191 4.462457 12 O 2.899843 2.470022 4.959109 4.304983 3.732079 13 O 3.247753 3.420593 4.739044 4.369634 4.619852 14 C 1.490392 2.543234 2.670294 2.484149 3.818063 15 H 2.136324 3.108238 2.994065 2.941839 4.329920 16 H 2.152274 3.393841 2.428443 2.643614 4.541784 17 C 2.567132 1.505252 4.726105 3.838446 2.478852 18 H 3.349641 2.177834 5.450700 4.520428 2.753058 19 H 3.225747 2.162107 5.309041 4.415622 2.848788 6 7 8 9 10 6 C 0.000000 7 C 1.400020 0.000000 8 H 2.150761 3.401726 0.000000 9 H 1.088264 2.161769 2.477205 0.000000 10 H 2.161232 1.088798 4.300804 2.490811 0.000000 11 S 5.347994 5.182426 5.051202 6.396589 6.150288 12 O 4.898354 5.127818 4.048288 5.852847 6.193706 13 O 5.462098 5.355817 5.144369 6.444412 6.284288 14 C 4.301950 3.777601 4.702637 5.390107 4.639539 15 H 4.775368 4.209699 5.192043 5.840319 5.007936 16 H 4.792447 4.012481 5.495978 5.857533 4.701067 17 C 3.778675 4.310918 2.651741 4.635169 5.399464 18 H 4.096646 4.820188 2.608580 4.812929 5.886758 19 H 4.147306 4.786131 2.811009 4.904766 5.849525 11 12 13 14 15 11 S 0.000000 12 O 1.687204 0.000000 13 O 1.463915 2.581935 0.000000 14 C 1.822955 2.633527 2.661170 0.000000 15 H 2.401318 2.936904 3.569031 1.109581 0.000000 16 H 2.417161 3.614779 2.881362 1.108072 1.773455 17 C 2.671104 1.427108 3.068992 3.051362 3.538069 18 H 3.548602 1.985159 4.106206 3.888615 4.136475 19 H 3.014287 2.059914 2.892977 3.704444 4.386879 16 17 18 19 16 H 0.000000 17 C 4.024789 0.000000 18 H 4.937178 1.111140 0.000000 19 H 4.521336 1.111881 1.814116 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 0.558372 -0.651670 -0.247635 2 6 0 0.662076 0.741704 -0.102297 3 1 0 1.644299 -2.524513 -0.236986 4 6 0 1.717522 -1.443577 -0.128467 5 6 0 1.917007 1.319667 0.160434 6 6 0 3.058071 0.527925 0.274384 7 6 0 2.956420 -0.860931 0.130165 8 1 0 1.999161 2.399946 0.278730 9 1 0 4.023903 0.986585 0.477166 10 1 0 3.844158 -1.484599 0.222049 11 16 0 -2.200855 -0.386172 -0.056009 12 8 0 -1.710711 1.099488 -0.687856 13 8 0 -2.217222 -0.323081 1.406453 14 6 0 -0.728285 -1.340083 -0.550738 15 1 0 -0.803727 -1.525828 -1.642057 16 1 0 -0.770539 -2.334709 -0.064161 17 6 0 -0.512506 1.680287 -0.174423 18 1 0 -0.331779 2.513638 -0.886810 19 1 0 -0.740390 2.097046 0.830893 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1460341 0.7375986 0.6162492 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 343.1433273650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000812 0.000453 0.000074 Ang= 0.11 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) = -0.780080320534E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005078 -0.000015684 0.000005031 2 6 0.000011586 -0.000016993 0.000010732 3 1 -0.000000120 0.000003464 -0.000001116 4 6 -0.000008702 0.000000488 -0.000003825 5 6 -0.000007965 0.000005644 0.000001626 6 6 -0.000002505 -0.000005392 -0.000000487 7 6 -0.000004099 0.000003667 -0.000000219 8 1 0.000003148 0.000000685 0.000000154 9 1 -0.000000704 -0.000000358 -0.000000166 10 1 -0.000000532 0.000000176 0.000000129 11 16 -0.000025446 0.000006065 0.000016433 12 8 0.000002784 -0.000027030 -0.000018820 13 8 0.000016932 -0.000007599 -0.000011233 14 6 0.000021186 0.000009039 0.000000158 15 1 0.000005334 -0.000009638 0.000007749 16 1 -0.000012194 0.000009523 -0.000008369 17 6 0.000001035 0.000018356 -0.000021022 18 1 -0.000003359 0.000003414 0.000015806 19 1 -0.000001457 0.000022176 0.000007438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027030 RMS 0.000010476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023300 RMS 0.000007297 Search for a local minimum. Step number 59 out of a maximum of 109 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 52 53 54 55 56 57 58 59 DE= -1.23D-06 DEPred=-9.98D-07 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 4.76D-02 DXNew= 1.2795D+00 1.4287D-01 Trust test= 1.23D+00 RLast= 4.76D-02 DXMaxT set to 7.61D-01 ITU= 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 ITU= -1 1 0 0 -1 0 0 0 1 0 0 -1 0 0 1 0 1 1 0 Eigenvalues --- 0.00047 0.00597 0.00939 0.01031 0.01194 Eigenvalues --- 0.02182 0.02302 0.02510 0.02624 0.02695 Eigenvalues --- 0.03166 0.03635 0.04649 0.05409 0.06084 Eigenvalues --- 0.06750 0.09078 0.09271 0.09775 0.10529 Eigenvalues --- 0.11009 0.11229 0.11348 0.12711 0.14414 Eigenvalues --- 0.15210 0.16032 0.16773 0.18560 0.19137 Eigenvalues --- 0.20621 0.22257 0.25150 0.25649 0.25956 Eigenvalues --- 0.25994 0.27341 0.27649 0.28147 0.31879 Eigenvalues --- 0.35884 0.39721 0.41100 0.46989 0.51261 Eigenvalues --- 0.56156 0.57171 0.59863 0.66395 0.75525 Eigenvalues --- 0.85709 En-DIIS/RFO-DIIS IScMMF= 0 using points: 59 58 57 56 55 RFO step: Lambda=-1.37888970D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.41068 -0.00680 -0.89216 0.54214 -0.05386 Iteration 1 RMS(Cart)= 0.00414018 RMS(Int)= 0.00001020 Iteration 2 RMS(Cart)= 0.00001276 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65462 0.00000 -0.00004 -0.00002 -0.00006 2.65456 R2 2.66240 -0.00001 0.00004 0.00001 0.00005 2.66245 R3 2.81643 -0.00001 0.00002 0.00003 0.00005 2.81648 R4 2.65768 0.00000 -0.00001 0.00000 0.00000 2.65768 R5 2.84451 0.00000 0.00006 -0.00003 0.00002 2.84454 R6 2.05760 0.00000 0.00001 0.00000 0.00000 2.05760 R7 2.63292 0.00000 -0.00001 0.00000 -0.00001 2.63292 R8 2.63335 -0.00001 -0.00001 0.00000 -0.00001 2.63334 R9 2.05950 0.00000 0.00000 -0.00001 0.00000 2.05949 R10 2.64565 -0.00001 0.00001 -0.00001 0.00000 2.64565 R11 2.05652 0.00000 -0.00001 0.00000 0.00000 2.05652 R12 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R13 3.18835 0.00001 0.00012 0.00003 0.00015 3.18850 R14 2.76640 -0.00002 0.00017 -0.00003 0.00014 2.76654 R15 3.44488 0.00001 0.00012 -0.00005 0.00007 3.44496 R16 2.69684 0.00002 -0.00006 0.00003 -0.00003 2.69681 R17 2.09680 0.00000 -0.00006 0.00000 -0.00006 2.09674 R18 2.09395 -0.00002 0.00006 0.00002 0.00008 2.09403 R19 2.09975 -0.00001 -0.00002 -0.00008 -0.00010 2.09965 R20 2.10115 0.00002 -0.00005 0.00008 0.00003 2.10118 A1 2.08063 -0.00001 -0.00015 -0.00001 -0.00016 2.08048 A2 2.14471 0.00000 0.00047 0.00005 0.00052 2.14523 A3 2.05766 0.00001 -0.00032 -0.00004 -0.00036 2.05730 A4 2.08613 0.00001 0.00012 0.00002 0.00014 2.08627 A5 2.16026 0.00002 -0.00022 0.00002 -0.00020 2.16006 A6 2.03643 -0.00002 0.00009 -0.00004 0.00006 2.03649 A7 2.08776 0.00000 -0.00003 0.00002 -0.00002 2.08775 A8 2.10857 0.00000 0.00008 0.00000 0.00008 2.10865 A9 2.08684 0.00000 -0.00005 -0.00001 -0.00006 2.08678 A10 2.10883 0.00000 -0.00001 -0.00001 -0.00003 2.10880 A11 2.08851 0.00000 -0.00001 0.00004 0.00003 2.08854 A12 2.08585 0.00000 0.00002 -0.00003 0.00000 2.08584 A13 2.08950 0.00000 -0.00005 0.00001 -0.00004 2.08946 A14 2.09728 0.00000 0.00003 -0.00001 0.00002 2.09730 A15 2.09640 0.00000 0.00002 0.00000 0.00002 2.09642 A16 2.09270 0.00000 0.00001 0.00000 0.00001 2.09271 A17 2.09569 0.00000 -0.00001 0.00000 -0.00001 2.09568 A18 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A19 1.91710 0.00000 -0.00063 0.00007 -0.00056 1.91654 A20 1.69559 0.00001 0.00050 0.00009 0.00059 1.69617 A21 1.87832 -0.00002 -0.00027 -0.00012 -0.00038 1.87794 A22 2.05730 -0.00001 -0.00105 -0.00010 -0.00116 2.05614 A23 1.98283 -0.00001 0.00115 0.00003 0.00117 1.98400 A24 1.93716 0.00000 -0.00037 -0.00012 -0.00049 1.93668 A25 1.87507 0.00001 -0.00028 0.00005 -0.00022 1.87484 A26 1.85359 0.00000 0.00004 -0.00003 0.00001 1.85359 A27 2.00274 -0.00001 -0.00090 -0.00007 -0.00097 2.00177 A28 1.95137 0.00001 0.00022 0.00010 0.00032 1.95169 A29 1.92871 -0.00001 0.00004 -0.00003 0.00000 1.92872 A30 1.78353 0.00000 -0.00003 0.00006 0.00003 1.78356 A31 1.88153 0.00002 0.00056 0.00010 0.00066 1.88219 A32 1.90912 -0.00001 0.00015 -0.00016 -0.00001 1.90911 A33 3.79075 -0.00001 -0.00033 -0.00015 -0.00048 3.79027 A34 3.72865 0.00000 -0.00024 0.00002 -0.00022 3.72844 A35 4.20453 0.00000 0.00010 0.00006 0.00016 4.20468 A36 4.25653 0.00000 0.00089 -0.00006 0.00082 4.25736 D1 -0.00136 0.00000 -0.00024 0.00004 -0.00020 -0.00156 D2 -3.11324 0.00000 0.00025 -0.00009 0.00015 -3.11308 D3 -3.12203 0.00000 -0.00019 0.00000 -0.00019 -3.12222 D4 0.04929 0.00000 0.00030 -0.00014 0.00017 0.04945 D5 3.13845 0.00000 0.00020 -0.00003 0.00017 3.13861 D6 -0.00014 0.00000 0.00023 -0.00003 0.00020 0.00006 D7 -0.02303 0.00000 0.00015 0.00001 0.00017 -0.02287 D8 3.12156 0.00000 0.00019 0.00001 0.00020 3.12176 D9 -0.41265 0.00000 0.00560 0.00048 0.00608 -0.40657 D10 -2.55558 0.00001 0.00592 0.00049 0.00641 -2.54917 D11 2.74961 0.00000 0.00565 0.00044 0.00609 2.75570 D12 0.60668 0.00001 0.00597 0.00045 0.00642 0.61310 D13 0.00322 0.00000 0.00008 0.00000 0.00008 0.00330 D14 -3.13607 0.00000 0.00006 -0.00005 0.00002 -3.13606 D15 3.11716 0.00000 -0.00038 0.00013 -0.00026 3.11691 D16 -0.02213 0.00000 -0.00040 0.00008 -0.00032 -0.02245 D17 -0.22652 0.00000 -0.00679 -0.00033 -0.00712 -0.23363 D18 -2.24716 0.00000 -0.00630 -0.00044 -0.00674 -2.25390 D19 1.90509 0.00000 -0.00667 -0.00028 -0.00695 1.89814 D20 2.94402 0.00000 -0.00631 -0.00046 -0.00677 2.93724 D21 0.92338 0.00000 -0.00582 -0.00057 -0.00639 0.91698 D22 -1.20756 0.00000 -0.00620 -0.00041 -0.00661 -1.21417 D23 -0.00015 0.00000 -0.00006 -0.00002 -0.00008 -0.00023 D24 3.13930 0.00000 -0.00004 -0.00001 -0.00005 3.13925 D25 -3.13874 0.00000 -0.00002 -0.00002 -0.00004 -3.13878 D26 0.00071 0.00000 -0.00001 -0.00001 -0.00001 0.00070 D27 -0.00352 0.00000 0.00010 -0.00005 0.00005 -0.00347 D28 3.14082 0.00000 0.00005 -0.00004 0.00001 3.14083 D29 3.13577 0.00000 0.00012 -0.00001 0.00011 3.13588 D30 -0.00307 0.00000 0.00007 0.00000 0.00007 -0.00300 D31 0.00197 0.00000 -0.00011 0.00006 -0.00005 0.00192 D32 -3.13749 0.00000 -0.00013 0.00005 -0.00008 -3.13756 D33 3.14081 0.00000 -0.00006 0.00005 -0.00001 3.14080 D34 0.00136 0.00000 -0.00007 0.00004 -0.00004 0.00132 D35 0.88549 -0.00002 -0.00112 -0.00013 -0.00125 0.88425 D36 -1.06388 0.00000 -0.00087 -0.00006 -0.00093 -1.06480 D37 0.80341 0.00000 -0.00489 -0.00035 -0.00524 0.79818 D38 -1.31615 -0.00001 -0.00550 -0.00043 -0.00594 -1.32209 D39 -1.17755 0.00000 -0.00434 -0.00042 -0.00476 -1.18231 D40 2.98607 -0.00001 -0.00495 -0.00051 -0.00546 2.98062 D41 0.83965 0.00000 0.00652 0.00036 0.00687 0.84652 D42 2.95498 0.00000 0.00628 0.00048 0.00676 2.96175 D43 -1.31734 0.00000 0.00666 0.00037 0.00703 -1.31031 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.014091 0.001800 NO RMS Displacement 0.004140 0.001200 NO Predicted change in Energy=-1.900247D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.912123 1.298592 0.267051 2 6 0 4.129670 2.295836 -0.338382 3 1 0 6.914004 0.729068 0.862932 4 6 0 6.301448 1.496399 0.392250 5 6 0 4.744598 3.471171 -0.805676 6 6 0 6.119904 3.656438 -0.678952 7 6 0 6.901248 2.663683 -0.075632 8 1 0 4.138836 4.248490 -1.271048 9 1 0 6.584691 4.569851 -1.044966 10 1 0 7.975735 2.804892 0.029348 11 16 0 2.562722 0.102441 1.148084 12 8 0 2.086332 0.912083 -0.253506 13 8 0 2.401171 0.981141 2.307846 14 6 0 4.343227 0.014838 0.766730 15 1 0 4.480490 -0.776818 0.001527 16 1 0 4.881862 -0.332243 1.670790 17 6 0 2.634987 2.207517 -0.493128 18 1 0 2.315365 2.408045 -1.538188 19 1 0 2.129551 2.923455 0.191181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404734 0.000000 3 H 2.164939 3.413273 0.000000 4 C 1.408909 2.426838 1.088835 0.000000 5 C 2.428767 1.406383 3.874236 2.785415 0.000000 6 C 2.813023 2.434802 3.402572 2.417892 1.393503 7 C 2.436703 2.808201 2.150302 1.393279 2.415810 8 H 3.415497 2.163980 4.964047 3.875236 1.089836 9 H 3.901283 3.420166 4.301178 3.404692 2.156455 10 H 3.422158 3.896996 2.476122 2.155712 3.403151 11 S 2.779691 3.078293 4.405408 4.061092 4.463866 12 O 2.899218 2.469252 4.958462 4.304141 3.730979 13 O 3.251230 3.423252 4.745205 4.375746 4.624491 14 C 1.490418 2.543586 2.669883 2.483926 3.818350 15 H 2.136384 3.111241 2.988596 2.938719 4.332060 16 H 2.151981 3.392546 2.430765 2.644583 4.540670 17 C 2.566976 1.505265 4.725960 3.838296 2.478905 18 H 3.351556 2.178033 5.452690 4.521786 2.750998 19 H 3.223142 2.162133 5.306371 4.413802 2.851699 6 7 8 9 10 6 C 0.000000 7 C 1.400020 0.000000 8 H 2.150752 3.401698 0.000000 9 H 1.088263 2.161781 2.477214 0.000000 10 H 2.161233 1.088799 4.300790 2.490830 0.000000 11 S 5.350000 5.184616 5.052332 6.398707 6.152684 12 O 4.897162 5.126710 4.047194 5.851574 6.192560 13 O 5.468743 5.363077 5.148158 6.451513 6.292327 14 C 4.302073 3.777489 4.702991 5.390227 4.639316 15 H 4.775406 4.207502 5.195181 5.840350 5.004615 16 H 4.792037 4.012914 5.494508 5.857089 4.701915 17 C 3.778697 4.310843 2.651848 4.635225 5.399391 18 H 4.095277 4.820243 2.604545 4.810803 5.886803 19 H 4.149375 4.786205 2.816214 4.907846 5.849625 11 12 13 14 15 11 S 0.000000 12 O 1.687283 0.000000 13 O 1.463987 2.581554 0.000000 14 C 1.822992 2.634294 2.660894 0.000000 15 H 2.401150 2.940990 3.568346 1.109548 0.000000 16 H 2.416730 3.614728 2.878306 1.108115 1.773468 17 C 2.670233 1.427091 3.066614 3.051748 3.543560 18 H 3.548669 1.985135 4.103095 3.892597 4.147510 19 H 3.010220 2.060396 2.885591 3.700226 4.388041 16 17 18 19 16 H 0.000000 17 C 4.022607 0.000000 18 H 4.938991 1.111089 0.000000 19 H 4.512653 1.111896 1.814081 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 0.559010 -0.652273 -0.244831 2 6 0 0.662655 0.741196 -0.100677 3 1 0 1.645679 -2.524706 -0.234759 4 6 0 1.718675 -1.443677 -0.127012 5 6 0 1.917779 1.319773 0.159758 6 6 0 3.059264 0.528479 0.272522 7 6 0 2.957793 -0.860499 0.129342 8 1 0 1.999778 2.400163 0.277132 9 1 0 4.025261 0.987565 0.473534 10 1 0 3.845857 -1.483849 0.220231 11 16 0 -2.201616 -0.385786 -0.058792 12 8 0 -1.708213 1.098790 -0.690863 13 8 0 -2.223580 -0.319761 1.403541 14 6 0 -0.727664 -1.341873 -0.545275 15 1 0 -0.801739 -1.534753 -1.635416 16 1 0 -0.770654 -2.333319 -0.052219 17 6 0 -0.512474 1.679226 -0.171353 18 1 0 -0.331016 2.516018 -0.879429 19 1 0 -0.743203 2.091104 0.835342 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1483509 0.7370474 0.6157325 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 343.1276069939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000429 0.000248 0.000048 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082410358E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004229 -0.000014709 -0.000005108 2 6 -0.000014371 0.000021223 0.000011197 3 1 -0.000000399 0.000001450 -0.000000547 4 6 0.000001559 -0.000002726 -0.000000576 5 6 0.000006914 -0.000000721 -0.000001570 6 6 -0.000001800 -0.000003262 0.000001753 7 6 -0.000004913 -0.000001154 -0.000000596 8 1 0.000000891 -0.000000919 0.000000622 9 1 -0.000000076 -0.000000878 0.000000033 10 1 -0.000000670 0.000000238 0.000000144 11 16 -0.000001930 0.000007201 0.000007561 12 8 -0.000022511 -0.000026494 0.000004010 13 8 0.000010524 -0.000010178 -0.000018547 14 6 -0.000014680 -0.000001750 0.000033649 15 1 0.000016327 -0.000006600 -0.000011250 16 1 0.000011721 0.000001953 -0.000001333 17 6 0.000021048 0.000014821 -0.000026641 18 1 -0.000006186 0.000004990 0.000005263 19 1 -0.000005676 0.000017516 0.000001934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033649 RMS 0.000010910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038439 RMS 0.000007482 Search for a local minimum. Step number 60 out of a maximum of 109 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 52 53 54 55 56 57 58 59 60 DE= -2.09D-07 DEPred=-1.90D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 2.64D-02 DXMaxT set to 7.61D-01 ITU= 0 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 ITU= 0 -1 1 0 0 -1 0 0 0 1 0 0 -1 0 0 1 0 1 1 0 Eigenvalues --- 0.00044 0.00479 0.00900 0.01031 0.01194 Eigenvalues --- 0.02175 0.02304 0.02509 0.02624 0.02696 Eigenvalues --- 0.03167 0.03612 0.04669 0.05316 0.06041 Eigenvalues --- 0.06748 0.09014 0.09271 0.09728 0.10531 Eigenvalues --- 0.11009 0.11224 0.11346 0.12683 0.14095 Eigenvalues --- 0.15205 0.16045 0.16784 0.18488 0.19019 Eigenvalues --- 0.20656 0.22231 0.25085 0.25609 0.25949 Eigenvalues --- 0.26059 0.27344 0.27649 0.28278 0.31851 Eigenvalues --- 0.35803 0.39566 0.41546 0.46930 0.50983 Eigenvalues --- 0.55957 0.57169 0.59877 0.66409 0.73917 Eigenvalues --- 0.84306 En-DIIS/RFO-DIIS IScMMF= 0 using points: 60 59 58 57 56 RFO step: Lambda=-7.56598234D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.59556 -0.63744 -0.15909 0.28884 -0.08787 Iteration 1 RMS(Cart)= 0.00075157 RMS(Int)= 0.00000268 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65456 0.00002 0.00002 0.00000 0.00002 2.65459 R2 2.66245 0.00000 0.00000 0.00001 0.00001 2.66246 R3 2.81648 0.00000 -0.00001 0.00001 0.00001 2.81649 R4 2.65768 0.00000 0.00000 0.00001 0.00000 2.65768 R5 2.84454 0.00000 -0.00001 -0.00002 -0.00004 2.84450 R6 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R7 2.63292 -0.00001 0.00000 -0.00001 -0.00001 2.63290 R8 2.63334 0.00000 0.00000 -0.00001 -0.00001 2.63333 R9 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R10 2.64565 0.00000 -0.00001 0.00001 0.00000 2.64565 R11 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R12 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R13 3.18850 0.00001 -0.00002 0.00001 -0.00001 3.18849 R14 2.76654 -0.00002 0.00000 0.00000 0.00000 2.76653 R15 3.44496 0.00000 0.00004 -0.00004 0.00000 3.44496 R16 2.69681 0.00004 0.00005 0.00003 0.00008 2.69689 R17 2.09674 0.00001 -0.00003 0.00002 -0.00001 2.09673 R18 2.09403 0.00000 0.00001 0.00002 0.00003 2.09406 R19 2.09965 0.00000 -0.00004 0.00003 -0.00002 2.09964 R20 2.10118 0.00002 0.00005 0.00000 0.00004 2.10122 A1 2.08048 0.00000 -0.00003 0.00001 -0.00002 2.08046 A2 2.14523 0.00001 0.00011 0.00003 0.00015 2.14538 A3 2.05730 -0.00001 -0.00007 -0.00005 -0.00013 2.05717 A4 2.08627 -0.00001 0.00002 -0.00002 -0.00001 2.08626 A5 2.16006 0.00000 0.00001 0.00000 0.00003 2.16009 A6 2.03649 0.00000 -0.00003 0.00002 -0.00002 2.03647 A7 2.08775 0.00000 0.00000 0.00000 0.00000 2.08774 A8 2.10865 0.00000 0.00002 0.00000 0.00001 2.10867 A9 2.08678 0.00000 -0.00002 0.00001 -0.00001 2.08677 A10 2.10880 0.00000 0.00000 0.00002 0.00002 2.10882 A11 2.08854 0.00000 0.00002 -0.00003 -0.00001 2.08852 A12 2.08584 0.00000 -0.00001 0.00001 0.00000 2.08584 A13 2.08946 0.00000 0.00000 0.00000 -0.00001 2.08945 A14 2.09730 0.00000 0.00000 0.00001 0.00001 2.09731 A15 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A16 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A17 2.09568 0.00000 0.00000 0.00001 0.00000 2.09568 A18 2.09479 0.00000 0.00000 -0.00001 0.00000 2.09479 A19 1.91654 0.00000 -0.00002 -0.00005 -0.00007 1.91647 A20 1.69617 0.00002 0.00023 0.00005 0.00028 1.69646 A21 1.87794 -0.00002 -0.00018 -0.00002 -0.00020 1.87775 A22 2.05614 0.00000 -0.00005 -0.00002 -0.00006 2.05607 A23 1.98400 -0.00001 0.00015 0.00003 0.00020 1.98420 A24 1.93668 0.00000 -0.00013 -0.00001 -0.00014 1.93654 A25 1.87484 0.00001 0.00004 0.00001 0.00005 1.87489 A26 1.85359 -0.00001 0.00000 -0.00001 -0.00001 1.85359 A27 2.00177 -0.00001 -0.00009 -0.00005 -0.00013 2.00164 A28 1.95169 0.00001 0.00006 0.00005 0.00010 1.95179 A29 1.92872 0.00000 0.00000 0.00002 0.00002 1.92874 A30 1.78356 0.00000 0.00004 -0.00001 0.00002 1.78358 A31 1.88219 0.00001 0.00007 0.00001 0.00008 1.88227 A32 1.90911 -0.00001 -0.00007 -0.00003 -0.00009 1.90901 A33 3.79027 -0.00001 -0.00013 -0.00002 -0.00015 3.79013 A34 3.72844 0.00001 0.00004 0.00001 0.00004 3.72848 A35 4.20468 0.00001 -0.00004 0.00009 0.00006 4.20474 A36 4.25736 -0.00001 0.00017 -0.00005 0.00012 4.25748 D1 -0.00156 0.00000 -0.00005 0.00002 -0.00002 -0.00159 D2 -3.11308 0.00000 -0.00012 -0.00002 -0.00015 -3.11323 D3 -3.12222 0.00000 -0.00020 0.00003 -0.00016 -3.12238 D4 0.04945 0.00000 -0.00027 -0.00001 -0.00029 0.04916 D5 3.13861 0.00000 0.00002 0.00000 0.00002 3.13864 D6 0.00006 0.00000 0.00003 0.00000 0.00003 0.00009 D7 -0.02287 0.00000 0.00016 0.00000 0.00016 -0.02271 D8 3.12176 0.00000 0.00017 -0.00001 0.00016 3.12193 D9 -0.40657 0.00001 0.00110 0.00026 0.00136 -0.40522 D10 -2.54917 0.00000 0.00130 0.00019 0.00148 -2.54769 D11 2.75570 0.00001 0.00095 0.00027 0.00122 2.75692 D12 0.61310 0.00000 0.00115 0.00020 0.00135 0.61445 D13 0.00330 0.00000 0.00004 -0.00006 -0.00002 0.00328 D14 -3.13606 0.00000 0.00001 -0.00002 -0.00001 -3.13606 D15 3.11691 0.00000 0.00011 -0.00001 0.00010 3.11701 D16 -0.02245 0.00000 0.00008 0.00003 0.00011 -0.02234 D17 -0.23363 0.00000 -0.00060 -0.00023 -0.00083 -0.23447 D18 -2.25390 0.00000 -0.00062 -0.00022 -0.00084 -2.25474 D19 1.89814 0.00000 -0.00058 -0.00023 -0.00081 1.89733 D20 2.93724 0.00000 -0.00067 -0.00028 -0.00095 2.93629 D21 0.91698 0.00000 -0.00070 -0.00026 -0.00096 0.91602 D22 -1.21417 0.00000 -0.00065 -0.00028 -0.00093 -1.21510 D23 -0.00023 0.00000 0.00000 0.00001 0.00001 -0.00022 D24 3.13925 0.00000 0.00000 0.00000 -0.00001 3.13925 D25 -3.13878 0.00000 0.00001 0.00000 0.00001 -3.13877 D26 0.00070 0.00000 0.00000 -0.00001 0.00000 0.00069 D27 -0.00347 0.00000 -0.00001 0.00006 0.00005 -0.00342 D28 3.14083 0.00000 -0.00001 0.00004 0.00002 3.14085 D29 3.13588 0.00000 0.00002 0.00003 0.00005 3.13593 D30 -0.00300 0.00000 0.00001 0.00000 0.00001 -0.00299 D31 0.00192 0.00000 -0.00001 -0.00004 -0.00005 0.00187 D32 -3.13756 0.00000 -0.00001 -0.00003 -0.00003 -3.13760 D33 3.14080 0.00000 -0.00001 -0.00001 -0.00002 3.14079 D34 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D35 0.88425 -0.00001 0.00012 0.00000 0.00011 0.88436 D36 -1.06480 0.00000 0.00022 0.00001 0.00023 -1.06458 D37 0.79818 -0.00001 -0.00097 -0.00024 -0.00121 0.79697 D38 -1.32209 0.00000 -0.00121 -0.00018 -0.00139 -1.32348 D39 -1.18231 0.00000 -0.00099 -0.00020 -0.00119 -1.18350 D40 2.98062 0.00000 -0.00123 -0.00014 -0.00138 2.97924 D41 0.84652 -0.00001 0.00050 0.00020 0.00071 0.84722 D42 2.96175 0.00000 0.00055 0.00022 0.00078 2.96252 D43 -1.31031 0.00000 0.00052 0.00019 0.00071 -1.30960 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002393 0.001800 NO RMS Displacement 0.000752 0.001200 YES Predicted change in Energy=-5.218387D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.912115 1.298673 0.267083 2 6 0 4.129664 2.295995 -0.338254 3 1 0 6.914059 0.728952 0.862576 4 6 0 6.301492 1.496337 0.391997 5 6 0 4.744656 3.471243 -0.805693 6 6 0 6.119995 3.656377 -0.679202 7 6 0 6.901336 2.663536 -0.076025 8 1 0 4.138897 4.248607 -1.270992 9 1 0 6.584818 4.569732 -1.045312 10 1 0 7.975860 2.804624 0.028746 11 16 0 2.562477 0.101818 1.147095 12 8 0 2.086512 0.912067 -0.254280 13 8 0 2.399965 0.979875 2.307207 14 6 0 4.343325 0.015021 0.767154 15 1 0 4.481711 -0.777150 0.002695 16 1 0 4.881377 -0.331055 1.671967 17 6 0 2.634982 2.207811 -0.492892 18 1 0 2.315122 2.409236 -1.537697 19 1 0 2.129600 2.923182 0.192087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404746 0.000000 3 H 2.164942 3.413278 0.000000 4 C 1.408916 2.426840 1.088835 0.000000 5 C 2.428775 1.406386 3.874221 2.785400 0.000000 6 C 2.813040 2.434810 3.402562 2.417888 1.393497 7 C 2.436714 2.808205 2.150289 1.393273 2.415798 8 H 3.415501 2.163973 4.964031 3.875221 1.089836 9 H 3.901300 3.420174 4.301165 3.404686 2.156454 10 H 3.422168 3.897001 2.476108 2.155708 3.403138 11 S 2.779870 3.078433 4.405736 4.061414 4.464113 12 O 2.899192 2.469166 4.958438 4.304079 3.730839 13 O 3.251866 3.423813 4.746258 4.376834 4.625433 14 C 1.490421 2.543702 2.669733 2.483839 3.818426 15 H 2.136396 3.111977 2.987316 2.938009 4.332605 16 H 2.151896 3.392263 2.431157 2.644695 4.540370 17 C 2.566988 1.505246 4.725972 3.838296 2.478876 18 H 3.351857 2.178084 5.452969 4.521973 2.750695 19 H 3.222893 2.162148 5.306152 4.413676 2.852096 6 7 8 9 10 6 C 0.000000 7 C 1.400018 0.000000 8 H 2.150745 3.401686 0.000000 9 H 1.088262 2.161778 2.477213 0.000000 10 H 2.161228 1.088800 4.300778 2.490823 0.000000 11 S 5.350344 5.184990 5.052534 6.399072 6.153095 12 O 4.897017 5.126592 4.047033 5.851410 6.192439 13 O 5.470002 5.364406 5.148981 6.452864 6.293783 14 C 4.302089 3.777433 4.703092 5.390242 4.639229 15 H 4.775470 4.207030 5.195963 5.840421 5.003885 16 H 4.791845 4.012890 5.494141 5.856879 4.701966 17 C 3.778673 4.310829 2.651801 4.635196 5.399377 18 H 4.095049 4.820219 2.603953 4.810456 5.886767 19 H 4.149696 4.786311 2.816847 4.908284 5.849743 11 12 13 14 15 11 S 0.000000 12 O 1.687276 0.000000 13 O 1.463985 2.581485 0.000000 14 C 1.822994 2.634620 2.660705 0.000000 15 H 2.401186 2.942187 3.568133 1.109542 0.000000 16 H 2.416644 3.614838 2.877407 1.108131 1.773472 17 C 2.670209 1.427132 3.066531 3.051963 3.544856 18 H 3.548727 1.985178 4.102871 3.893354 4.149694 19 H 3.009903 2.060506 2.885008 3.699822 4.388707 16 17 18 19 16 H 0.000000 17 C 4.022281 0.000000 18 H 4.939311 1.111080 0.000000 19 H 4.511361 1.111919 1.814032 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 0.559115 -0.652354 -0.244377 2 6 0 0.662757 0.741138 -0.100326 3 1 0 1.645892 -2.524731 -0.234548 4 6 0 1.718863 -1.443694 -0.126860 5 6 0 1.917940 1.319761 0.159732 6 6 0 3.059480 0.528522 0.272246 7 6 0 2.958024 -0.860461 0.129126 8 1 0 1.999930 2.400161 0.277016 9 1 0 4.025514 0.987649 0.472987 10 1 0 3.846139 -1.483771 0.219789 11 16 0 -2.201741 -0.385680 -0.059352 12 8 0 -1.707837 1.098814 -0.691200 13 8 0 -2.224783 -0.319411 1.402951 14 6 0 -0.727556 -1.342225 -0.544229 15 1 0 -0.801347 -1.536649 -1.634109 16 1 0 -0.770639 -2.332992 -0.049780 17 6 0 -0.512360 1.679161 -0.170875 18 1 0 -0.330773 2.516419 -0.878353 19 1 0 -0.743476 2.090475 0.835987 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1486959 0.7369508 0.6156259 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 343.1229815383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000054 0.000045 0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082632802E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005691 0.000000161 -0.000003234 2 6 0.000001127 0.000008677 0.000004684 3 1 -0.000000101 0.000000582 -0.000000263 4 6 0.000001632 -0.000002031 -0.000002403 5 6 0.000004159 0.000000222 0.000000037 6 6 0.000000480 -0.000002572 -0.000000100 7 6 -0.000001411 0.000000358 0.000000426 8 1 0.000000729 0.000000112 -0.000000105 9 1 -0.000000149 -0.000000171 0.000000048 10 1 -0.000000217 -0.000000073 0.000000012 11 16 0.000000844 0.000007387 -0.000003594 12 8 -0.000006321 -0.000006164 0.000001252 13 8 0.000002331 -0.000001905 -0.000006281 14 6 -0.000021369 -0.000001781 0.000025176 15 1 0.000014145 -0.000005423 -0.000012648 16 1 0.000012687 -0.000001207 -0.000000668 17 6 0.000000838 -0.000001908 -0.000004816 18 1 -0.000002255 -0.000000483 0.000003139 19 1 -0.000001459 0.000006219 -0.000000663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025176 RMS 0.000006081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014350 RMS 0.000003612 Search for a local minimum. Step number 61 out of a maximum of 109 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 52 53 54 55 56 57 58 59 60 61 DE= -2.22D-08 DEPred=-5.22D-09 R= 4.26D+00 Trust test= 4.26D+00 RLast= 4.58D-03 DXMaxT set to 7.61D-01 ITU= 0 0 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 1 0 -1 1 0 0 -1 0 0 0 1 0 0 -1 0 0 1 0 1 1 ITU= 0 Eigenvalues --- 0.00044 0.00408 0.00905 0.01032 0.01193 Eigenvalues --- 0.02161 0.02320 0.02509 0.02625 0.02691 Eigenvalues --- 0.03169 0.03634 0.04673 0.04879 0.06168 Eigenvalues --- 0.06634 0.09082 0.09250 0.09737 0.10400 Eigenvalues --- 0.11009 0.11216 0.11341 0.12564 0.12801 Eigenvalues --- 0.15260 0.16034 0.16802 0.17594 0.18704 Eigenvalues --- 0.20686 0.22067 0.24829 0.25404 0.25761 Eigenvalues --- 0.25964 0.27213 0.27649 0.28050 0.31857 Eigenvalues --- 0.34509 0.35971 0.40662 0.46880 0.51026 Eigenvalues --- 0.56029 0.57250 0.59849 0.66231 0.66709 Eigenvalues --- 0.80950 En-DIIS/RFO-DIIS IScMMF= 0 using points: 61 60 59 58 57 RFO step: Lambda=-2.50752209D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.67623 -0.77452 0.02665 0.12772 -0.05608 Iteration 1 RMS(Cart)= 0.00036729 RMS(Int)= 0.00000267 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65459 0.00000 0.00000 -0.00001 -0.00001 2.65458 R2 2.66246 0.00000 0.00001 0.00000 0.00001 2.66247 R3 2.81649 0.00000 0.00001 0.00000 0.00002 2.81651 R4 2.65768 0.00000 0.00000 0.00000 0.00000 2.65769 R5 2.84450 0.00001 -0.00002 0.00002 0.00000 2.84450 R6 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R7 2.63290 0.00000 -0.00001 0.00000 -0.00001 2.63290 R8 2.63333 0.00000 -0.00001 0.00000 -0.00001 2.63332 R9 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R10 2.64565 0.00000 0.00000 -0.00001 0.00000 2.64565 R11 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R12 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R13 3.18849 0.00000 0.00001 0.00001 0.00002 3.18851 R14 2.76653 -0.00001 -0.00001 0.00000 0.00000 2.76653 R15 3.44496 0.00000 -0.00003 -0.00001 -0.00003 3.44493 R16 2.69689 0.00001 0.00003 -0.00001 0.00003 2.69692 R17 2.09673 0.00001 0.00001 0.00001 0.00003 2.09676 R18 2.09406 0.00001 0.00002 0.00000 0.00002 2.09409 R19 2.09964 0.00000 0.00000 -0.00002 -0.00003 2.09961 R20 2.10122 0.00000 0.00002 0.00001 0.00003 2.10125 A1 2.08046 0.00000 -0.00001 -0.00001 -0.00001 2.08045 A2 2.14538 0.00001 0.00006 0.00002 0.00008 2.14546 A3 2.05717 -0.00001 -0.00006 -0.00001 -0.00007 2.05710 A4 2.08626 0.00000 0.00000 0.00001 0.00000 2.08627 A5 2.16009 0.00000 0.00002 -0.00003 -0.00002 2.16007 A6 2.03647 0.00001 -0.00001 0.00002 0.00001 2.03649 A7 2.08774 0.00000 0.00000 0.00000 0.00000 2.08774 A8 2.10867 0.00000 0.00000 0.00001 0.00001 2.10867 A9 2.08677 0.00000 -0.00001 0.00000 -0.00001 2.08676 A10 2.10882 0.00000 0.00001 -0.00001 0.00000 2.10882 A11 2.08852 0.00000 -0.00001 0.00002 0.00001 2.08853 A12 2.08584 0.00000 0.00000 -0.00001 -0.00001 2.08583 A13 2.08945 0.00000 -0.00001 0.00001 0.00000 2.08945 A14 2.09731 0.00000 0.00001 -0.00001 0.00000 2.09731 A15 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A16 2.09271 0.00000 0.00000 -0.00001 0.00000 2.09271 A17 2.09568 0.00000 0.00000 0.00000 0.00000 2.09569 A18 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A19 1.91647 0.00000 -0.00002 -0.00004 -0.00006 1.91641 A20 1.69646 0.00001 0.00009 0.00002 0.00010 1.69656 A21 1.87775 0.00000 -0.00008 0.00000 -0.00008 1.87767 A22 2.05607 0.00000 -0.00006 -0.00003 -0.00010 2.05597 A23 1.98420 -0.00001 0.00007 0.00001 0.00007 1.98427 A24 1.93654 0.00000 -0.00005 -0.00002 -0.00007 1.93646 A25 1.87489 0.00001 0.00004 0.00004 0.00007 1.87496 A26 1.85359 -0.00001 -0.00001 -0.00004 -0.00005 1.85354 A27 2.00164 0.00000 -0.00008 0.00001 -0.00008 2.00155 A28 1.95179 0.00000 0.00007 -0.00001 0.00006 1.95185 A29 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A30 1.78358 0.00000 0.00000 -0.00001 0.00000 1.78358 A31 1.88227 0.00000 0.00006 0.00001 0.00007 1.88234 A32 1.90901 0.00000 -0.00005 0.00000 -0.00006 1.90896 A33 3.79013 0.00000 -0.00006 -0.00006 -0.00012 3.79001 A34 3.72848 0.00000 0.00003 0.00000 0.00003 3.72851 A35 4.20474 0.00001 0.00008 0.00006 0.00014 4.20488 A36 4.25748 -0.00001 0.00000 -0.00004 -0.00004 4.25744 D1 -0.00159 0.00000 0.00001 -0.00003 -0.00002 -0.00161 D2 -3.11323 0.00000 -0.00006 -0.00004 -0.00010 -3.11333 D3 -3.12238 0.00000 0.00000 -0.00001 -0.00001 -3.12239 D4 0.04916 0.00000 -0.00007 -0.00002 -0.00009 0.04907 D5 3.13864 0.00000 0.00001 0.00000 0.00001 3.13865 D6 0.00009 0.00000 0.00001 0.00001 0.00002 0.00010 D7 -0.02271 0.00000 0.00002 -0.00002 0.00001 -0.02270 D8 3.12193 0.00000 0.00003 -0.00001 0.00001 3.12194 D9 -0.40522 0.00000 0.00052 0.00009 0.00060 -0.40461 D10 -2.54769 0.00000 0.00052 0.00005 0.00057 -2.54711 D11 2.75692 0.00001 0.00050 0.00011 0.00061 2.75753 D12 0.61445 0.00000 0.00050 0.00007 0.00058 0.61502 D13 0.00328 0.00000 -0.00004 0.00005 0.00001 0.00329 D14 -3.13606 0.00000 -0.00002 0.00002 -0.00001 -3.13607 D15 3.11701 0.00000 0.00003 0.00006 0.00009 3.11709 D16 -0.02234 0.00000 0.00004 0.00003 0.00007 -0.02227 D17 -0.23447 0.00000 -0.00044 -0.00007 -0.00051 -0.23498 D18 -2.25474 0.00000 -0.00044 -0.00006 -0.00050 -2.25524 D19 1.89733 0.00000 -0.00042 -0.00005 -0.00047 1.89686 D20 2.93629 0.00000 -0.00051 -0.00009 -0.00059 2.93570 D21 0.91602 0.00000 -0.00051 -0.00007 -0.00058 0.91544 D22 -1.21510 0.00000 -0.00049 -0.00006 -0.00055 -1.21565 D23 -0.00022 0.00000 -0.00001 0.00000 -0.00001 -0.00023 D24 3.13925 0.00000 -0.00001 0.00001 0.00000 3.13924 D25 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D26 0.00069 0.00000 -0.00001 0.00001 0.00000 0.00070 D27 -0.00342 0.00000 0.00004 -0.00004 0.00000 -0.00342 D28 3.14085 0.00000 0.00002 -0.00003 -0.00001 3.14085 D29 3.13593 0.00000 0.00003 -0.00001 0.00001 3.13594 D30 -0.00299 0.00000 0.00001 0.00000 0.00001 -0.00298 D31 0.00187 0.00000 -0.00002 0.00002 0.00000 0.00187 D32 -3.13760 0.00000 -0.00002 0.00001 0.00000 -3.13760 D33 3.14079 0.00000 0.00000 0.00000 0.00001 3.14079 D34 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D35 0.88436 0.00000 -0.00009 -0.00001 -0.00010 0.88426 D36 -1.06458 0.00000 -0.00004 0.00000 -0.00004 -1.06462 D37 0.79697 0.00000 -0.00043 -0.00006 -0.00049 0.79648 D38 -1.32348 0.00000 -0.00045 -0.00007 -0.00052 -1.32399 D39 -1.18350 0.00000 -0.00042 -0.00003 -0.00044 -1.18394 D40 2.97924 0.00000 -0.00044 -0.00003 -0.00047 2.97877 D41 0.84722 0.00000 0.00043 0.00007 0.00050 0.84773 D42 2.96252 0.00000 0.00048 0.00006 0.00053 2.96306 D43 -1.30960 0.00000 0.00044 0.00005 0.00050 -1.30910 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001172 0.001800 YES RMS Displacement 0.000367 0.001200 YES Predicted change in Energy=-3.619421D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4047 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4089 -DE/DX = 0.0 ! ! R3 R(1,14) 1.4904 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4064 -DE/DX = 0.0 ! ! R5 R(2,17) 1.5052 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0888 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3933 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0898 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4 -DE/DX = 0.0 ! ! R11 R(6,9) 1.0883 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0888 -DE/DX = 0.0 ! ! R13 R(11,12) 1.6873 -DE/DX = 0.0 ! ! R14 R(11,13) 1.464 -DE/DX = 0.0 ! ! R15 R(11,14) 1.823 -DE/DX = 0.0 ! ! R16 R(12,17) 1.4271 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1095 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1081 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1111 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1119 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.2014 -DE/DX = 0.0 ! ! A2 A(2,1,14) 122.9213 -DE/DX = 0.0 ! ! A3 A(4,1,14) 117.8671 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.534 -DE/DX = 0.0 ! ! A5 A(1,2,17) 123.7639 -DE/DX = 0.0 ! ! A6 A(5,2,17) 116.6813 -DE/DX = 0.0 ! ! A7 A(1,4,3) 119.6189 -DE/DX = 0.0 ! ! A8 A(1,4,7) 120.8176 -DE/DX = 0.0 ! ! A9 A(3,4,7) 119.5633 -DE/DX = 0.0 ! ! A10 A(2,5,6) 120.8264 -DE/DX = 0.0 ! ! A11 A(2,5,8) 119.6636 -DE/DX = 0.0 ! ! A12 A(6,5,8) 119.5099 -DE/DX = 0.0 ! ! A13 A(5,6,7) 119.7168 -DE/DX = 0.0 ! ! A14 A(5,6,9) 120.1672 -DE/DX = 0.0 ! ! A15 A(7,6,9) 120.1159 -DE/DX = 0.0 ! ! A16 A(4,7,6) 119.9036 -DE/DX = 0.0 ! ! A17 A(4,7,10) 120.0739 -DE/DX = 0.0 ! ! A18 A(6,7,10) 120.0224 -DE/DX = 0.0 ! ! A19 A(12,11,13) 109.8055 -DE/DX = 0.0 ! ! A20 A(12,11,14) 97.1999 -DE/DX = 0.0 ! ! A21 A(13,11,14) 107.5869 -DE/DX = 0.0 ! ! A22 A(11,12,17) 117.8044 -DE/DX = 0.0 ! ! A23 A(1,14,11) 113.6863 -DE/DX = 0.0 ! ! A24 A(1,14,16) 110.9554 -DE/DX = 0.0 ! ! A25 A(11,14,15) 107.4233 -DE/DX = 0.0 ! ! A26 A(15,14,16) 106.2028 -DE/DX = 0.0 ! ! A27 A(2,17,12) 114.6853 -DE/DX = 0.0 ! ! A28 A(2,17,18) 111.8295 -DE/DX = 0.0 ! ! A29 A(2,17,19) 110.5085 -DE/DX = 0.0 ! ! A30 A(12,17,18) 102.1917 -DE/DX = 0.0 ! ! A31 A(12,17,19) 107.846 -DE/DX = 0.0 ! ! A32 A(18,17,19) 109.3785 -DE/DX = 0.0 ! ! A33 L(1,14,15,16,-1) 217.1582 -DE/DX = 0.0 ! ! A34 L(11,14,16,15,-1) 213.6261 -DE/DX = 0.0 ! ! A35 L(1,14,15,16,-2) 240.9139 -DE/DX = 0.0 ! ! A36 L(11,14,16,15,-2) 243.9357 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -0.091 -DE/DX = 0.0 ! ! D2 D(4,1,2,17) -178.3749 -DE/DX = 0.0 ! ! D3 D(14,1,2,5) -178.8992 -DE/DX = 0.0 ! ! D4 D(14,1,2,17) 2.8169 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 179.8306 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) 0.0049 -DE/DX = 0.0 ! ! D7 D(14,1,4,3) -1.301 -DE/DX = 0.0 ! ! D8 D(14,1,4,7) 178.8733 -DE/DX = 0.0 ! ! D9 D(2,1,14,11) -23.2172 -DE/DX = 0.0 ! ! D10 D(2,1,14,16) -145.9716 -DE/DX = 0.0 ! ! D11 D(4,1,14,11) 157.9596 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) 35.2052 -DE/DX = 0.0 ! ! D13 D(1,2,5,6) 0.1879 -DE/DX = 0.0 ! ! D14 D(1,2,5,8) -179.6832 -DE/DX = 0.0 ! ! D15 D(17,2,5,6) 178.5913 -DE/DX = 0.0 ! ! D16 D(17,2,5,8) -1.2798 -DE/DX = 0.0 ! ! D17 D(1,2,17,12) -13.434 -DE/DX = 0.0 ! ! D18 D(1,2,17,18) -129.187 -DE/DX = 0.0 ! ! D19 D(1,2,17,19) 108.709 -DE/DX = 0.0 ! ! D20 D(5,2,17,12) 168.2371 -DE/DX = 0.0 ! ! D21 D(5,2,17,18) 52.4841 -DE/DX = 0.0 ! ! D22 D(5,2,17,19) -69.62 -DE/DX = 0.0 ! ! D23 D(1,4,7,6) -0.0125 -DE/DX = 0.0 ! ! D24 D(1,4,7,10) 179.8655 -DE/DX = 0.0 ! ! D25 D(3,4,7,6) -179.8383 -DE/DX = 0.0 ! ! D26 D(3,4,7,10) 0.0398 -DE/DX = 0.0 ! ! D27 D(2,5,6,7) -0.1958 -DE/DX = 0.0 ! ! D28 D(2,5,6,9) 179.9576 -DE/DX = 0.0 ! ! D29 D(8,5,6,7) 179.6755 -DE/DX = 0.0 ! ! D30 D(8,5,6,9) -0.1711 -DE/DX = 0.0 ! ! D31 D(5,6,7,4) 0.1071 -DE/DX = 0.0 ! ! D32 D(5,6,7,10) -179.771 -DE/DX = 0.0 ! ! D33 D(9,6,7,4) 179.9538 -DE/DX = 0.0 ! ! D34 D(9,6,7,10) 0.0757 -DE/DX = 0.0 ! ! D35 D(13,11,12,17) 50.6702 -DE/DX = 0.0 ! ! D36 D(14,11,12,17) -60.9958 -DE/DX = 0.0 ! ! D37 D(12,11,14,1) 45.663 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) -75.8296 -DE/DX = 0.0 ! ! D39 D(13,11,14,1) -67.8096 -DE/DX = 0.0 ! ! D40 D(13,11,14,15) 170.6979 -DE/DX = 0.0 ! ! D41 D(11,12,17,2) 48.5423 -DE/DX = 0.0 ! ! D42 D(11,12,17,18) 169.7401 -DE/DX = 0.0 ! ! D43 D(11,12,17,19) -75.0344 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.912115 1.298673 0.267083 2 6 0 4.129664 2.295995 -0.338254 3 1 0 6.914059 0.728952 0.862576 4 6 0 6.301492 1.496337 0.391997 5 6 0 4.744656 3.471243 -0.805693 6 6 0 6.119995 3.656377 -0.679202 7 6 0 6.901336 2.663536 -0.076025 8 1 0 4.138897 4.248607 -1.270992 9 1 0 6.584818 4.569732 -1.045312 10 1 0 7.975860 2.804624 0.028746 11 16 0 2.562477 0.101818 1.147095 12 8 0 2.086512 0.912067 -0.254280 13 8 0 2.399965 0.979875 2.307207 14 6 0 4.343325 0.015021 0.767154 15 1 0 4.481711 -0.777150 0.002695 16 1 0 4.881377 -0.331055 1.671967 17 6 0 2.634982 2.207811 -0.492892 18 1 0 2.315122 2.409236 -1.537697 19 1 0 2.129600 2.923182 0.192087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404746 0.000000 3 H 2.164942 3.413278 0.000000 4 C 1.408916 2.426840 1.088835 0.000000 5 C 2.428775 1.406386 3.874221 2.785400 0.000000 6 C 2.813040 2.434810 3.402562 2.417888 1.393497 7 C 2.436714 2.808205 2.150289 1.393273 2.415798 8 H 3.415501 2.163973 4.964031 3.875221 1.089836 9 H 3.901300 3.420174 4.301165 3.404686 2.156454 10 H 3.422168 3.897001 2.476108 2.155708 3.403138 11 S 2.779870 3.078433 4.405736 4.061414 4.464113 12 O 2.899192 2.469166 4.958438 4.304079 3.730839 13 O 3.251866 3.423813 4.746258 4.376834 4.625433 14 C 1.490421 2.543702 2.669733 2.483839 3.818426 15 H 2.136396 3.111977 2.987316 2.938009 4.332605 16 H 2.151896 3.392263 2.431157 2.644695 4.540370 17 C 2.566988 1.505246 4.725972 3.838296 2.478876 18 H 3.351857 2.178084 5.452969 4.521973 2.750695 19 H 3.222893 2.162148 5.306152 4.413676 2.852096 6 7 8 9 10 6 C 0.000000 7 C 1.400018 0.000000 8 H 2.150745 3.401686 0.000000 9 H 1.088262 2.161778 2.477213 0.000000 10 H 2.161228 1.088800 4.300778 2.490823 0.000000 11 S 5.350344 5.184990 5.052534 6.399072 6.153095 12 O 4.897017 5.126592 4.047033 5.851410 6.192439 13 O 5.470002 5.364406 5.148981 6.452864 6.293783 14 C 4.302089 3.777433 4.703092 5.390242 4.639229 15 H 4.775470 4.207030 5.195963 5.840421 5.003885 16 H 4.791845 4.012890 5.494141 5.856879 4.701966 17 C 3.778673 4.310829 2.651801 4.635196 5.399377 18 H 4.095049 4.820219 2.603953 4.810456 5.886767 19 H 4.149696 4.786311 2.816847 4.908284 5.849743 11 12 13 14 15 11 S 0.000000 12 O 1.687276 0.000000 13 O 1.463985 2.581485 0.000000 14 C 1.822994 2.634620 2.660705 0.000000 15 H 2.401186 2.942187 3.568133 1.109542 0.000000 16 H 2.416644 3.614838 2.877407 1.108131 1.773472 17 C 2.670209 1.427132 3.066531 3.051963 3.544856 18 H 3.548727 1.985178 4.102871 3.893354 4.149694 19 H 3.009903 2.060506 2.885008 3.699822 4.388707 16 17 18 19 16 H 0.000000 17 C 4.022281 0.000000 18 H 4.939311 1.111080 0.000000 19 H 4.511361 1.111919 1.814032 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 0.559115 -0.652354 -0.244377 2 6 0 0.662757 0.741138 -0.100326 3 1 0 1.645892 -2.524731 -0.234548 4 6 0 1.718863 -1.443694 -0.126860 5 6 0 1.917940 1.319761 0.159732 6 6 0 3.059480 0.528522 0.272246 7 6 0 2.958024 -0.860461 0.129126 8 1 0 1.999930 2.400161 0.277016 9 1 0 4.025514 0.987649 0.472987 10 1 0 3.846139 -1.483771 0.219789 11 16 0 -2.201741 -0.385680 -0.059352 12 8 0 -1.707837 1.098814 -0.691200 13 8 0 -2.224783 -0.319411 1.402951 14 6 0 -0.727556 -1.342225 -0.544229 15 1 0 -0.801347 -1.536649 -1.634109 16 1 0 -0.770639 -2.332992 -0.049780 17 6 0 -0.512360 1.679161 -0.170875 18 1 0 -0.330773 2.516419 -0.878353 19 1 0 -0.743476 2.090475 0.835987 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1486959 0.7369508 0.6156259 ********************************************************************** 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 -- -1.16460 -1.10358 -1.06584 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92042 -0.86108 -0.81016 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59020 -0.58773 -0.57238 Alpha occ. eigenvalues -- -0.54548 -0.53533 -0.52654 -0.51514 -0.48781 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45089 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13722 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18009 0.18555 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16460 -1.10358 -1.06584 -1.00318 -0.98080 1 1 C 1S 0.15952 0.36004 -0.04331 0.37759 -0.14114 2 1PX -0.05298 0.10716 -0.06754 -0.08012 0.09556 3 1PY 0.01737 0.05706 0.05006 -0.14385 -0.13097 4 1PZ 0.00121 0.01815 -0.01158 -0.03332 0.00317 5 2 C 1S 0.13478 0.37701 0.08379 -0.08710 -0.40040 6 1PX -0.04686 0.08871 -0.12519 -0.08308 0.03698 7 1PY -0.02768 -0.06022 0.06366 -0.18460 -0.07268 8 1PZ -0.00420 0.00775 -0.01762 -0.03350 -0.00506 9 3 H 1S 0.01986 0.09966 -0.04914 0.11595 0.09271 10 4 C 1S 0.05638 0.33986 -0.14660 0.22392 0.23065 11 1PX -0.02784 0.00078 -0.02545 -0.14493 0.14620 12 1PY 0.02136 0.12817 -0.03652 -0.00812 0.01163 13 1PZ -0.00121 0.01065 -0.00839 -0.02600 0.02455 14 5 C 1S 0.04279 0.35051 -0.06855 -0.31487 -0.17512 15 1PX -0.02222 -0.02265 -0.05803 -0.03071 0.18249 16 1PY -0.01753 -0.12442 0.04709 0.02035 -0.03979 17 1PZ -0.00426 -0.01579 -0.00582 -0.00342 0.02527 18 6 C 1S 0.02333 0.33000 -0.15143 -0.27938 0.21819 19 1PX -0.01520 -0.11704 0.02941 0.05482 0.04724 20 1PY -0.00478 -0.05078 0.03495 -0.03732 -0.14177 21 1PZ -0.00272 -0.02394 0.00790 0.00546 -0.00560 22 7 C 1S 0.02550 0.32912 -0.16879 -0.08298 0.39494 23 1PX -0.01645 -0.10606 0.03765 -0.05667 -0.02486 24 1PY 0.00578 0.07175 -0.02727 -0.10687 0.01218 25 1PZ -0.00192 -0.01122 0.00361 -0.01930 -0.00332 26 8 H 1S 0.01292 0.10546 -0.00935 -0.13637 -0.09343 27 9 H 1S 0.00438 0.09409 -0.04935 -0.11146 0.08985 28 10 H 1S 0.00508 0.09403 -0.05573 -0.03069 0.16651 29 11 S 1S 0.57491 -0.13889 -0.09910 0.05087 0.06385 30 1PX 0.13589 0.02081 0.06346 0.10842 -0.00649 31 1PY 0.07363 -0.00672 0.12816 -0.07532 0.11864 32 1PZ 0.20561 -0.10466 -0.20835 -0.14431 -0.06382 33 1D 0 0.05186 -0.02765 -0.05178 -0.03489 -0.00943 34 1D+1 -0.01468 0.00180 -0.00191 -0.00675 -0.00253 35 1D-1 -0.00301 0.00014 -0.01002 -0.00014 -0.01585 36 1D+2 -0.00667 0.00362 -0.00978 0.00604 -0.01817 37 1D-2 0.00050 0.00047 0.01509 -0.01483 0.01172 38 12 O 1S 0.31769 0.03112 0.63197 -0.07079 0.41985 39 1PX 0.04869 0.05273 0.17330 -0.04228 -0.06531 40 1PY -0.10247 0.02505 0.02509 -0.06978 -0.07062 41 1PZ 0.11082 -0.00211 0.09449 -0.03233 0.02648 42 13 O 1S 0.47690 -0.21012 -0.35816 -0.24803 -0.06457 43 1PX 0.03144 0.00186 0.00818 0.01975 -0.00555 44 1PY -0.00252 0.00491 0.03215 -0.01377 0.02037 45 1PZ -0.27575 0.09666 0.13306 0.05796 0.00459 46 14 C 1S 0.22076 0.08679 -0.01493 0.45339 -0.10459 47 1PX -0.04333 0.08732 0.00317 0.09110 -0.03333 48 1PY 0.07357 0.02219 0.02651 0.01805 -0.02466 49 1PZ 0.04488 -0.00090 -0.02278 0.00237 -0.01043 50 15 H 1S 0.07419 0.03834 0.00247 0.19828 -0.03808 51 16 H 1S 0.08060 0.03205 -0.02508 0.19625 -0.03724 52 17 C 1S 0.15977 0.14898 0.36705 -0.17347 -0.25618 53 1PX -0.05353 0.05719 -0.13878 -0.00995 -0.20524 54 1PY -0.07904 -0.04149 -0.08325 -0.02404 -0.00148 55 1PZ -0.00713 -0.00313 -0.06318 -0.00165 -0.04559 56 18 H 1S 0.04352 0.05951 0.13818 -0.08633 -0.11713 57 19 H 1S 0.06369 0.05324 0.13146 -0.08101 -0.11105 6 7 8 9 10 O O O O O Eigenvalues -- -0.92042 -0.86108 -0.81016 -0.78518 -0.70603 1 1 C 1S 0.09524 -0.20256 -0.15174 -0.24691 -0.13560 2 1PX 0.15673 -0.17950 0.01733 0.10857 -0.12446 3 1PY -0.02408 -0.10234 0.20910 -0.26035 0.11079 4 1PZ 0.02600 -0.03986 0.03576 -0.00274 -0.04653 5 2 C 1S 0.03929 -0.16139 0.23348 -0.15106 0.17303 6 1PX -0.12422 -0.18606 -0.04461 0.16049 0.14676 7 1PY -0.01202 0.16722 0.06173 0.30382 0.07638 8 1PZ -0.02027 -0.01272 0.01569 0.05691 -0.00953 9 3 H 1S 0.15437 -0.00736 -0.02916 0.25347 -0.07624 10 4 C 1S 0.35181 -0.09065 -0.01113 0.33028 -0.15378 11 1PX 0.04398 0.14607 0.23189 0.05512 0.21928 12 1PY 0.00383 -0.06534 0.01929 -0.17905 -0.00436 13 1PZ 0.00778 0.01802 0.04316 -0.00650 0.02360 14 5 C 1S -0.30936 -0.14313 -0.11095 0.32577 0.10964 15 1PX -0.13414 0.09446 -0.22512 -0.03819 -0.24272 16 1PY 0.01749 0.04456 -0.01644 0.17714 0.00788 17 1PZ -0.01980 0.02022 -0.03309 0.01075 -0.05333 18 6 C 1S -0.30397 0.20404 -0.19995 -0.18952 -0.19940 19 1PX 0.04543 0.12795 0.01359 -0.14634 -0.07448 20 1PY -0.14225 -0.12140 -0.18577 0.18250 -0.14804 21 1PZ -0.00549 0.00979 -0.01322 -0.00671 -0.03110 22 7 C 1S 0.15425 0.27746 0.24153 -0.07836 0.20994 23 1PX -0.10785 0.12866 0.00816 -0.17043 0.08499 24 1PY -0.17452 0.04811 -0.11572 -0.22932 -0.11946 25 1PZ -0.03356 0.02526 -0.00831 -0.04835 -0.00195 26 8 H 1S -0.13637 -0.03097 -0.07224 0.25044 0.03926 27 9 H 1S -0.14867 0.12896 -0.12961 -0.11675 -0.17518 28 10 H 1S 0.07442 0.17058 0.15002 -0.04173 0.18228 29 11 S 1S -0.23113 0.01713 0.36662 0.12654 -0.27003 30 1PX -0.10931 0.07921 0.05864 -0.00424 0.01583 31 1PY 0.00994 -0.18426 0.05603 -0.02316 -0.07827 32 1PZ 0.17820 -0.00192 -0.13372 -0.03989 -0.01471 33 1D 0 0.03623 -0.00857 -0.02632 -0.00559 0.00676 34 1D+1 0.01159 -0.00265 -0.00682 -0.00200 -0.00784 35 1D-1 0.01081 0.02525 -0.01418 -0.00081 -0.00017 36 1D+2 0.00791 0.02107 -0.01239 -0.00872 0.00270 37 1D-2 0.01016 -0.02356 0.00515 -0.00659 -0.01473 38 12 O 1S -0.05563 -0.26162 -0.17263 0.02040 0.22706 39 1PX 0.13416 0.17681 -0.12975 -0.05772 -0.00505 40 1PY 0.18883 0.14538 -0.27959 -0.01297 0.07405 41 1PZ 0.02180 0.01929 0.03759 0.00464 -0.16483 42 13 O 1S 0.29067 -0.06042 -0.34084 -0.09738 0.30252 43 1PX -0.02054 0.02326 0.01830 -0.00440 -0.00850 44 1PY 0.00571 -0.03953 0.01444 -0.01008 -0.03457 45 1PZ -0.00462 0.00239 -0.09485 -0.03716 0.17969 46 14 C 1S -0.26757 0.31439 -0.13769 0.06773 0.23353 47 1PX 0.10366 -0.08410 -0.19903 -0.10280 -0.03272 48 1PY -0.01934 -0.06455 0.11157 -0.13230 -0.14130 49 1PZ 0.02039 -0.02012 0.01184 -0.01814 -0.11097 50 15 H 1S -0.13194 0.16040 -0.07201 0.05884 0.19166 51 16 H 1S -0.10370 0.16863 -0.11286 0.10004 0.15512 52 17 C 1S 0.26722 0.36152 0.00289 0.05395 -0.19462 53 1PX -0.02471 0.00765 0.20675 0.02029 0.03689 54 1PY 0.02920 0.09682 -0.06647 0.12563 -0.10097 55 1PZ -0.01279 0.00905 0.09351 0.02364 -0.12226 56 18 H 1S 0.12793 0.19476 -0.03865 0.07554 -0.08693 57 19 H 1S 0.11733 0.17853 0.01149 0.06192 -0.18258 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61640 -0.59020 -0.58773 -0.57238 1 1 C 1S -0.07660 0.01900 0.00067 0.19542 -0.12555 2 1PX 0.18174 -0.12670 -0.15681 -0.07444 0.06235 3 1PY 0.09916 0.17467 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1.10460 23 1PX 1.02899 24 1PY 1.00156 25 1PZ 0.98389 26 8 H 1S 0.85236 27 9 H 1S 0.85082 28 10 H 1S 0.85440 29 11 S 1S 1.83091 30 1PX 1.04367 31 1PY 0.76783 32 1PZ 0.78727 33 1D 0 0.08239 34 1D+1 0.10893 35 1D-1 0.10136 36 1D+2 0.02251 37 1D-2 0.03922 38 12 O 1S 1.86811 39 1PX 1.47861 40 1PY 1.52044 41 1PZ 1.70512 42 13 O 1S 1.88525 43 1PX 1.77378 44 1PY 1.70565 45 1PZ 1.32689 46 14 C 1S 1.13368 47 1PX 1.11262 48 1PY 1.16924 49 1PZ 1.19142 50 15 H 1S 0.80516 51 16 H 1S 0.80714 52 17 C 1S 1.09746 53 1PX 0.82934 54 1PY 0.99122 55 1PZ 1.10140 56 18 H 1S 0.84478 57 19 H 1S 0.85291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.896935 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.092866 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.847927 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201209 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142143 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158013 7 C 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 S 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 O 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 H 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 C 4.119042 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852361 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850819 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854401 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.784098 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572269 13 O 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 H 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 C 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 S 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 O 6.691563 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.606956 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.805164 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.807137 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.019414 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844779 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.852905 Mulliken charges: 1 1 C 0.103065 2 C -0.092866 3 H 0.152073 4 C -0.201209 5 C -0.142143 6 C -0.158013 7 C -0.119042 8 H 0.147639 9 H 0.149181 10 H 0.145599 11 S 1.215902 12 O -0.572269 13 O -0.691563 14 C -0.606956 15 H 0.194836 16 H 0.192863 17 C -0.019414 18 H 0.155221 19 H 0.147095 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.103065 2 C -0.092866 4 C -0.049135 5 C 0.005496 6 C -0.008832 7 C 0.026558 11 S 1.215902 12 O -0.572269 13 O -0.691563 14 C -0.219257 17 C 0.282902 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4417 Y= -0.9222 Z= -2.6674 Tot= 3.1692 N-N= 3.431229815383D+02 E-N=-6.145764805850D+02 KE=-3.440788527310D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164596 -0.938726 2 O -1.103578 -1.088989 3 O -1.065842 -0.917340 4 O -1.003183 -0.996255 5 O -0.980803 -0.942773 6 O -0.920416 -0.884452 7 O -0.861083 -0.837748 8 O -0.810164 -0.726934 9 O -0.785181 -0.775399 10 O -0.706028 -0.673629 11 O -0.649440 -0.581843 12 O -0.616400 -0.549614 13 O -0.590197 -0.545469 14 O -0.587726 -0.554635 15 O -0.572377 -0.572024 16 O -0.545482 -0.494921 17 O -0.535330 -0.463278 18 O -0.526537 -0.505372 19 O -0.515144 -0.451768 20 O -0.487805 -0.437008 21 O -0.474612 -0.430491 22 O -0.468030 -0.415028 23 O -0.450893 -0.407678 24 O -0.445696 -0.378284 25 O -0.409664 -0.292067 26 O -0.396678 -0.290060 27 O -0.359022 -0.392920 28 O -0.348017 -0.387003 29 O -0.328883 -0.272233 30 V 0.004050 -0.286026 31 V 0.005493 -0.279931 32 V 0.010269 -0.112236 33 V 0.026757 -0.144431 34 V 0.049461 -0.127061 35 V 0.090080 -0.244025 36 V 0.111619 -0.130428 37 V 0.123303 -0.211533 38 V 0.137218 -0.203378 39 V 0.161661 -0.226164 40 V 0.170551 -0.208484 41 V 0.174434 -0.172430 42 V 0.178261 -0.222948 43 V 0.180092 -0.226414 44 V 0.185547 -0.201740 45 V 0.192960 -0.249421 46 V 0.200423 -0.249343 47 V 0.202214 -0.237116 48 V 0.206770 -0.196502 49 V 0.209261 -0.238089 50 V 0.210874 -0.180469 51 V 0.216956 -0.144596 52 V 0.220322 -0.229991 53 V 0.222542 -0.228570 54 V 0.226302 -0.190816 55 V 0.228759 -0.122971 56 V 0.233995 -0.106282 57 V 0.266772 -0.032233 Total kinetic energy from orbitals=-3.440788527310D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RPM6|ZDO|C8H8O2S1|VL915|21-Feb-201 8|0||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint||Title Card Required||0,1|C,4.9121145689,1.2986733886, 0.2670829519|C,4.1296644985,2.2959951897,-0.3382536307|H,6.9140587812, 0.7289524427,0.8625757771|C,6.3014918922,1.4963367685,0.3919965082|C,4 .7446557541,3.4712425977,-0.8056929152|C,6.1199950831,3.6563765406,-0. 67920247|C,6.901336446,2.6635355075,-0.0760249713|H,4.1388968355,4.248 6066476,-1.2709924434|H,6.584818383,4.569731732,-1.0453119677|H,7.9758 603341,2.8046244931,0.0287456694|S,2.5624772799,0.1018183518,1.1470950 622|O,2.0865123418,0.9120673689,-0.2542803105|O,2.3999650713,0.9798748 256,2.307206687|C,4.3433250634,0.0150213064,0.7671543876|H,4.481710913 6,-0.7771495791,0.0026948433|H,4.8813771878,-0.3310546329,1.6719673817 |C,2.634981948,2.2078108794,-0.4928918637|H,2.315122306,2.4092355965,- 1.5376965376|H,2.1295998018,2.9231822554,0.1920873817||Version=EM64W-G 09RevD.01|State=1-A|HF=-0.0780083|RMSD=6.564e-009|RMSF=6.081e-006|Dipo le=0.7432249,-0.5314508,-0.8484151|PG=C01 [X(C8H8O2S1)]||@ POCKETA-POCKETA BARON VON RICHTOFEN SLAUGHTERED THE ALLIES WITH HARDLY A CARE. KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 0 days 0 hours 1 minutes 45.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 10:18:33 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,4.9121145689,1.2986733886,0.2670829519 C,0,4.1296644985,2.2959951897,-0.3382536307 H,0,6.9140587812,0.7289524427,0.8625757771 C,0,6.3014918922,1.4963367685,0.3919965082 C,0,4.7446557541,3.4712425977,-0.8056929152 C,0,6.1199950831,3.6563765406,-0.67920247 C,0,6.901336446,2.6635355075,-0.0760249713 H,0,4.1388968355,4.2486066476,-1.2709924434 H,0,6.584818383,4.569731732,-1.0453119677 H,0,7.9758603341,2.8046244931,0.0287456694 S,0,2.5624772799,0.1018183518,1.1470950622 O,0,2.0865123418,0.9120673689,-0.2542803105 O,0,2.3999650713,0.9798748256,2.307206687 C,0,4.3433250634,0.0150213064,0.7671543876 H,0,4.4817109136,-0.7771495791,0.0026948433 H,0,4.8813771878,-0.3310546329,1.6719673817 C,0,2.634981948,2.2078108794,-0.4928918637 H,0,2.315122306,2.4092355965,-1.5376965376 H,0,2.1295998018,2.9231822554,0.1920873817 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4047 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4089 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.4904 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.4064 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.5052 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0888 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.3933 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.3935 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.0898 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4 calculate D2E/DX2 analytically ! ! R11 R(6,9) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0888 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.6873 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.464 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.823 calculate D2E/DX2 analytically ! ! R16 R(12,17) 1.4271 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1095 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.1081 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1111 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1119 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.2014 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 122.9213 calculate D2E/DX2 analytically ! ! A3 A(4,1,14) 117.8671 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 119.534 calculate D2E/DX2 analytically ! ! A5 A(1,2,17) 123.7639 calculate D2E/DX2 analytically ! ! A6 A(5,2,17) 116.6813 calculate D2E/DX2 analytically ! ! A7 A(1,4,3) 119.6189 calculate D2E/DX2 analytically ! ! A8 A(1,4,7) 120.8176 calculate D2E/DX2 analytically ! ! A9 A(3,4,7) 119.5633 calculate D2E/DX2 analytically ! ! A10 A(2,5,6) 120.8264 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 119.6636 calculate D2E/DX2 analytically ! ! A12 A(6,5,8) 119.5099 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 119.7168 calculate D2E/DX2 analytically ! ! A14 A(5,6,9) 120.1672 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 120.1159 calculate D2E/DX2 analytically ! ! A16 A(4,7,6) 119.9036 calculate D2E/DX2 analytically ! ! A17 A(4,7,10) 120.0739 calculate D2E/DX2 analytically ! ! A18 A(6,7,10) 120.0224 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 109.8055 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 97.1999 calculate D2E/DX2 analytically ! ! A21 A(13,11,14) 107.5869 calculate D2E/DX2 analytically ! ! A22 A(11,12,17) 117.8044 calculate D2E/DX2 analytically ! ! A23 A(1,14,11) 113.6863 calculate D2E/DX2 analytically ! ! A24 A(1,14,16) 110.9554 calculate D2E/DX2 analytically ! ! A25 A(11,14,15) 107.4233 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 106.2028 calculate D2E/DX2 analytically ! ! A27 A(2,17,12) 114.6853 calculate D2E/DX2 analytically ! ! A28 A(2,17,18) 111.8295 calculate D2E/DX2 analytically ! ! A29 A(2,17,19) 110.5085 calculate D2E/DX2 analytically ! ! A30 A(12,17,18) 102.1917 calculate D2E/DX2 analytically ! ! A31 A(12,17,19) 107.846 calculate D2E/DX2 analytically ! ! A32 A(18,17,19) 109.3785 calculate D2E/DX2 analytically ! ! A33 L(1,14,15,16,-1) 217.1582 calculate D2E/DX2 analytically ! ! A34 L(11,14,16,15,-1) 213.6261 calculate D2E/DX2 analytically ! ! A35 L(1,14,15,16,-2) 240.9139 calculate D2E/DX2 analytically ! ! A36 L(11,14,16,15,-2) 243.9357 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -0.091 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,17) -178.3749 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,5) -178.8992 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,17) 2.8169 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 179.8306 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) 0.0049 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,3) -1.301 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,7) 178.8733 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,11) -23.2172 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,16) -145.9716 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,11) 157.9596 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,16) 35.2052 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,6) 0.1879 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,8) -179.6832 calculate D2E/DX2 analytically ! ! D15 D(17,2,5,6) 178.5913 calculate D2E/DX2 analytically ! ! D16 D(17,2,5,8) -1.2798 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,12) -13.434 calculate D2E/DX2 analytically ! ! D18 D(1,2,17,18) -129.187 calculate D2E/DX2 analytically ! ! D19 D(1,2,17,19) 108.709 calculate D2E/DX2 analytically ! ! D20 D(5,2,17,12) 168.2371 calculate D2E/DX2 analytically ! ! D21 D(5,2,17,18) 52.4841 calculate D2E/DX2 analytically ! ! D22 D(5,2,17,19) -69.62 calculate D2E/DX2 analytically ! ! D23 D(1,4,7,6) -0.0125 calculate D2E/DX2 analytically ! ! D24 D(1,4,7,10) 179.8655 calculate D2E/DX2 analytically ! ! D25 D(3,4,7,6) -179.8383 calculate D2E/DX2 analytically ! ! D26 D(3,4,7,10) 0.0398 calculate D2E/DX2 analytically ! ! D27 D(2,5,6,7) -0.1958 calculate D2E/DX2 analytically ! ! D28 D(2,5,6,9) 179.9576 calculate D2E/DX2 analytically ! ! D29 D(8,5,6,7) 179.6755 calculate D2E/DX2 analytically ! ! D30 D(8,5,6,9) -0.1711 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,4) 0.1071 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,10) -179.771 calculate D2E/DX2 analytically ! ! D33 D(9,6,7,4) 179.9538 calculate D2E/DX2 analytically ! ! D34 D(9,6,7,10) 0.0757 calculate D2E/DX2 analytically ! ! D35 D(13,11,12,17) 50.6702 calculate D2E/DX2 analytically ! ! D36 D(14,11,12,17) -60.9958 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,1) 45.663 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) -75.8296 calculate D2E/DX2 analytically ! ! D39 D(13,11,14,1) -67.8096 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,15) 170.6979 calculate D2E/DX2 analytically ! ! D41 D(11,12,17,2) 48.5423 calculate D2E/DX2 analytically ! ! D42 D(11,12,17,18) 169.7401 calculate D2E/DX2 analytically ! ! D43 D(11,12,17,19) -75.0344 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 4.912115 1.298673 0.267083 2 6 0 4.129664 2.295995 -0.338254 3 1 0 6.914059 0.728952 0.862576 4 6 0 6.301492 1.496337 0.391997 5 6 0 4.744656 3.471243 -0.805693 6 6 0 6.119995 3.656377 -0.679202 7 6 0 6.901336 2.663536 -0.076025 8 1 0 4.138897 4.248607 -1.270992 9 1 0 6.584818 4.569732 -1.045312 10 1 0 7.975860 2.804624 0.028746 11 16 0 2.562477 0.101818 1.147095 12 8 0 2.086512 0.912067 -0.254280 13 8 0 2.399965 0.979875 2.307207 14 6 0 4.343325 0.015021 0.767154 15 1 0 4.481711 -0.777150 0.002695 16 1 0 4.881377 -0.331055 1.671967 17 6 0 2.634982 2.207811 -0.492892 18 1 0 2.315122 2.409236 -1.537697 19 1 0 2.129600 2.923182 0.192087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404746 0.000000 3 H 2.164942 3.413278 0.000000 4 C 1.408916 2.426840 1.088835 0.000000 5 C 2.428775 1.406386 3.874221 2.785400 0.000000 6 C 2.813040 2.434810 3.402562 2.417888 1.393497 7 C 2.436714 2.808205 2.150289 1.393273 2.415798 8 H 3.415501 2.163973 4.964031 3.875221 1.089836 9 H 3.901300 3.420174 4.301165 3.404686 2.156454 10 H 3.422168 3.897001 2.476108 2.155708 3.403138 11 S 2.779870 3.078433 4.405736 4.061414 4.464113 12 O 2.899192 2.469166 4.958438 4.304079 3.730839 13 O 3.251866 3.423813 4.746258 4.376834 4.625433 14 C 1.490421 2.543702 2.669733 2.483839 3.818426 15 H 2.136396 3.111977 2.987316 2.938009 4.332605 16 H 2.151896 3.392263 2.431157 2.644695 4.540370 17 C 2.566988 1.505246 4.725972 3.838296 2.478876 18 H 3.351857 2.178084 5.452969 4.521973 2.750695 19 H 3.222893 2.162148 5.306152 4.413676 2.852096 6 7 8 9 10 6 C 0.000000 7 C 1.400018 0.000000 8 H 2.150745 3.401686 0.000000 9 H 1.088262 2.161778 2.477213 0.000000 10 H 2.161228 1.088800 4.300778 2.490823 0.000000 11 S 5.350344 5.184990 5.052534 6.399072 6.153095 12 O 4.897017 5.126592 4.047033 5.851410 6.192439 13 O 5.470002 5.364406 5.148981 6.452864 6.293783 14 C 4.302089 3.777433 4.703092 5.390242 4.639229 15 H 4.775470 4.207030 5.195963 5.840421 5.003885 16 H 4.791845 4.012890 5.494141 5.856879 4.701966 17 C 3.778673 4.310829 2.651801 4.635196 5.399377 18 H 4.095049 4.820219 2.603953 4.810456 5.886767 19 H 4.149696 4.786311 2.816847 4.908284 5.849743 11 12 13 14 15 11 S 0.000000 12 O 1.687276 0.000000 13 O 1.463985 2.581485 0.000000 14 C 1.822994 2.634620 2.660705 0.000000 15 H 2.401186 2.942187 3.568133 1.109542 0.000000 16 H 2.416644 3.614838 2.877407 1.108131 1.773472 17 C 2.670209 1.427132 3.066531 3.051963 3.544856 18 H 3.548727 1.985178 4.102871 3.893354 4.149694 19 H 3.009903 2.060506 2.885008 3.699822 4.388707 16 17 18 19 16 H 0.000000 17 C 4.022281 0.000000 18 H 4.939311 1.111080 0.000000 19 H 4.511361 1.111919 1.814032 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 0.559115 -0.652354 -0.244377 2 6 0 0.662757 0.741138 -0.100326 3 1 0 1.645892 -2.524731 -0.234548 4 6 0 1.718863 -1.443694 -0.126860 5 6 0 1.917940 1.319761 0.159732 6 6 0 3.059480 0.528522 0.272246 7 6 0 2.958024 -0.860461 0.129126 8 1 0 1.999930 2.400161 0.277016 9 1 0 4.025514 0.987649 0.472987 10 1 0 3.846139 -1.483771 0.219789 11 16 0 -2.201741 -0.385680 -0.059352 12 8 0 -1.707837 1.098814 -0.691200 13 8 0 -2.224783 -0.319411 1.402951 14 6 0 -0.727556 -1.342225 -0.544229 15 1 0 -0.801347 -1.536649 -1.634109 16 1 0 -0.770639 -2.332992 -0.049780 17 6 0 -0.512360 1.679161 -0.170875 18 1 0 -0.330773 2.516419 -0.878353 19 1 0 -0.743476 2.090475 0.835987 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1486959 0.7369508 0.6156259 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.056574663704 -1.232770289000 -0.461806443324 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 1.252429110979 1.400547252014 -0.189589108008 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 H3 Shell 3 S 6 bf 9 - 9 3.110284351354 -4.771049628318 -0.443231961145 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 C4 Shell 4 SP 6 bf 10 - 13 3.248179472938 -2.728186504964 -0.239729923762 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 14 - 17 3.624381416228 2.493987098777 0.301850488553 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 18 - 21 5.781580218472 0.998762631720 0.514471185545 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 C7 Shell 7 SP 6 bf 22 - 25 5.589854748018 -1.626034897398 0.244013089087 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 H8 Shell 8 S 6 bf 26 - 26 3.779319857504 4.535647495634 0.523485305136 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 7.607118850087 1.866386445226 0.893815045652 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 7.268149865048 -2.803920517134 0.415341057073 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 S11 Shell 11 SPD 6 bf 29 - 37 -4.160688245812 -0.728830240765 -0.112158141033 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 O12 Shell 12 SP 6 bf 38 - 41 -3.227343568153 2.076458271266 -1.306178721066 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 O13 Shell 13 SP 6 bf 42 - 45 -4.204230476546 -0.603598876781 2.651193881811 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 C14 Shell 14 SP 6 bf 46 - 49 -1.374881180129 -2.536437621302 -1.028444707373 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 -1.514326492861 -2.903844927015 -3.088019127950 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 -1.456297059083 -4.408715485772 -0.094070741261 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 -0.968220027720 3.173155229065 -0.322906377318 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -0.625070489182 4.755342252348 -1.659846280578 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.404965127227 3.950425667916 1.579786453232 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 343.1229815383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\product\PM6 minimum.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) = -0.780082632824E-01 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.86D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.02D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 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 -- -1.16460 -1.10358 -1.06584 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92042 -0.86108 -0.81016 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59020 -0.58773 -0.57238 Alpha occ. eigenvalues -- -0.54548 -0.53533 -0.52654 -0.51514 -0.48781 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45089 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13722 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18009 0.18555 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16460 -1.10358 -1.06584 -1.00318 -0.98080 1 1 C 1S 0.15952 0.36004 -0.04331 0.37759 -0.14114 2 1PX -0.05298 0.10716 -0.06754 -0.08012 0.09556 3 1PY 0.01737 0.05706 0.05006 -0.14385 -0.13097 4 1PZ 0.00121 0.01815 -0.01158 -0.03332 0.00317 5 2 C 1S 0.13478 0.37701 0.08379 -0.08710 -0.40040 6 1PX -0.04686 0.08871 -0.12519 -0.08308 0.03698 7 1PY -0.02768 -0.06022 0.06366 -0.18460 -0.07268 8 1PZ -0.00420 0.00775 -0.01762 -0.03350 -0.00506 9 3 H 1S 0.01986 0.09966 -0.04914 0.11595 0.09271 10 4 C 1S 0.05638 0.33986 -0.14660 0.22392 0.23065 11 1PX -0.02784 0.00078 -0.02545 -0.14493 0.14620 12 1PY 0.02136 0.12817 -0.03652 -0.00812 0.01163 13 1PZ -0.00121 0.01065 -0.00839 -0.02600 0.02455 14 5 C 1S 0.04279 0.35051 -0.06855 -0.31487 -0.17512 15 1PX -0.02222 -0.02265 -0.05803 -0.03071 0.18249 16 1PY -0.01753 -0.12442 0.04709 0.02035 -0.03979 17 1PZ -0.00426 -0.01579 -0.00582 -0.00342 0.02527 18 6 C 1S 0.02333 0.33000 -0.15143 -0.27938 0.21819 19 1PX -0.01520 -0.11704 0.02941 0.05482 0.04724 20 1PY -0.00478 -0.05078 0.03495 -0.03732 -0.14177 21 1PZ -0.00272 -0.02394 0.00790 0.00546 -0.00560 22 7 C 1S 0.02550 0.32912 -0.16879 -0.08298 0.39494 23 1PX -0.01645 -0.10606 0.03765 -0.05667 -0.02486 24 1PY 0.00578 0.07175 -0.02727 -0.10687 0.01218 25 1PZ -0.00192 -0.01122 0.00361 -0.01930 -0.00332 26 8 H 1S 0.01292 0.10546 -0.00935 -0.13637 -0.09343 27 9 H 1S 0.00438 0.09409 -0.04935 -0.11146 0.08985 28 10 H 1S 0.00508 0.09403 -0.05573 -0.03069 0.16651 29 11 S 1S 0.57491 -0.13889 -0.09910 0.05087 0.06385 30 1PX 0.13589 0.02081 0.06346 0.10842 -0.00649 31 1PY 0.07363 -0.00672 0.12816 -0.07532 0.11864 32 1PZ 0.20561 -0.10466 -0.20835 -0.14431 -0.06382 33 1D 0 0.05186 -0.02765 -0.05178 -0.03489 -0.00943 34 1D+1 -0.01468 0.00180 -0.00191 -0.00675 -0.00253 35 1D-1 -0.00301 0.00014 -0.01002 -0.00014 -0.01585 36 1D+2 -0.00667 0.00362 -0.00978 0.00604 -0.01817 37 1D-2 0.00050 0.00047 0.01509 -0.01483 0.01172 38 12 O 1S 0.31769 0.03112 0.63197 -0.07079 0.41985 39 1PX 0.04869 0.05273 0.17330 -0.04228 -0.06531 40 1PY -0.10247 0.02505 0.02509 -0.06978 -0.07062 41 1PZ 0.11082 -0.00211 0.09449 -0.03233 0.02648 42 13 O 1S 0.47690 -0.21012 -0.35816 -0.24803 -0.06457 43 1PX 0.03144 0.00186 0.00818 0.01975 -0.00555 44 1PY -0.00252 0.00491 0.03215 -0.01377 0.02037 45 1PZ -0.27575 0.09666 0.13306 0.05796 0.00459 46 14 C 1S 0.22076 0.08679 -0.01493 0.45339 -0.10459 47 1PX -0.04333 0.08732 0.00317 0.09110 -0.03333 48 1PY 0.07357 0.02219 0.02651 0.01805 -0.02466 49 1PZ 0.04488 -0.00090 -0.02278 0.00237 -0.01043 50 15 H 1S 0.07419 0.03834 0.00247 0.19828 -0.03808 51 16 H 1S 0.08060 0.03205 -0.02508 0.19625 -0.03724 52 17 C 1S 0.15977 0.14898 0.36705 -0.17347 -0.25618 53 1PX -0.05353 0.05719 -0.13878 -0.00995 -0.20524 54 1PY -0.07904 -0.04149 -0.08325 -0.02404 -0.00148 55 1PZ -0.00713 -0.00313 -0.06318 -0.00165 -0.04559 56 18 H 1S 0.04352 0.05951 0.13818 -0.08633 -0.11713 57 19 H 1S 0.06369 0.05324 0.13146 -0.08101 -0.11105 6 7 8 9 10 O O O O O Eigenvalues -- -0.92042 -0.86108 -0.81016 -0.78518 -0.70603 1 1 C 1S 0.09524 -0.20256 -0.15174 -0.24691 -0.13560 2 1PX 0.15673 -0.17950 0.01733 0.10857 -0.12446 3 1PY -0.02408 -0.10234 0.20910 -0.26035 0.11079 4 1PZ 0.02600 -0.03986 0.03576 -0.00274 -0.04653 5 2 C 1S 0.03929 -0.16139 0.23348 -0.15106 0.17303 6 1PX -0.12422 -0.18606 -0.04461 0.16049 0.14676 7 1PY -0.01202 0.16722 0.06173 0.30382 0.07638 8 1PZ -0.02027 -0.01272 0.01569 0.05691 -0.00953 9 3 H 1S 0.15437 -0.00736 -0.02916 0.25347 -0.07624 10 4 C 1S 0.35181 -0.09065 -0.01113 0.33028 -0.15378 11 1PX 0.04398 0.14607 0.23189 0.05512 0.21928 12 1PY 0.00383 -0.06534 0.01929 -0.17905 -0.00436 13 1PZ 0.00778 0.01802 0.04316 -0.00650 0.02360 14 5 C 1S -0.30936 -0.14313 -0.11095 0.32577 0.10964 15 1PX -0.13414 0.09446 -0.22512 -0.03819 -0.24272 16 1PY 0.01749 0.04456 -0.01644 0.17714 0.00788 17 1PZ -0.01980 0.02022 -0.03309 0.01075 -0.05333 18 6 C 1S -0.30397 0.20404 -0.19995 -0.18952 -0.19940 19 1PX 0.04543 0.12795 0.01359 -0.14634 -0.07448 20 1PY -0.14225 -0.12140 -0.18577 0.18250 -0.14804 21 1PZ -0.00549 0.00979 -0.01322 -0.00671 -0.03110 22 7 C 1S 0.15425 0.27746 0.24153 -0.07836 0.20994 23 1PX -0.10785 0.12866 0.00816 -0.17043 0.08499 24 1PY -0.17452 0.04811 -0.11572 -0.22932 -0.11946 25 1PZ -0.03356 0.02526 -0.00831 -0.04835 -0.00195 26 8 H 1S -0.13637 -0.03097 -0.07224 0.25044 0.03926 27 9 H 1S -0.14867 0.12896 -0.12961 -0.11675 -0.17518 28 10 H 1S 0.07442 0.17058 0.15002 -0.04173 0.18228 29 11 S 1S -0.23113 0.01713 0.36662 0.12654 -0.27003 30 1PX -0.10931 0.07921 0.05864 -0.00424 0.01583 31 1PY 0.00994 -0.18426 0.05603 -0.02316 -0.07827 32 1PZ 0.17820 -0.00192 -0.13372 -0.03989 -0.01471 33 1D 0 0.03623 -0.00857 -0.02632 -0.00559 0.00676 34 1D+1 0.01159 -0.00265 -0.00682 -0.00200 -0.00784 35 1D-1 0.01081 0.02525 -0.01418 -0.00081 -0.00017 36 1D+2 0.00791 0.02107 -0.01239 -0.00872 0.00270 37 1D-2 0.01016 -0.02356 0.00515 -0.00659 -0.01473 38 12 O 1S -0.05563 -0.26162 -0.17263 0.02040 0.22706 39 1PX 0.13416 0.17681 -0.12975 -0.05772 -0.00505 40 1PY 0.18883 0.14538 -0.27959 -0.01297 0.07405 41 1PZ 0.02180 0.01929 0.03759 0.00464 -0.16483 42 13 O 1S 0.29067 -0.06042 -0.34084 -0.09738 0.30252 43 1PX -0.02054 0.02326 0.01830 -0.00440 -0.00850 44 1PY 0.00571 -0.03953 0.01444 -0.01008 -0.03457 45 1PZ -0.00462 0.00239 -0.09485 -0.03716 0.17969 46 14 C 1S -0.26757 0.31439 -0.13769 0.06773 0.23353 47 1PX 0.10366 -0.08410 -0.19903 -0.10280 -0.03272 48 1PY -0.01934 -0.06455 0.11157 -0.13230 -0.14130 49 1PZ 0.02039 -0.02012 0.01184 -0.01814 -0.11097 50 15 H 1S -0.13194 0.16040 -0.07201 0.05884 0.19166 51 16 H 1S -0.10370 0.16863 -0.11286 0.10004 0.15512 52 17 C 1S 0.26722 0.36152 0.00289 0.05395 -0.19462 53 1PX -0.02471 0.00765 0.20675 0.02029 0.03689 54 1PY 0.02920 0.09682 -0.06647 0.12563 -0.10097 55 1PZ -0.01279 0.00905 0.09351 0.02364 -0.12226 56 18 H 1S 0.12793 0.19476 -0.03865 0.07554 -0.08693 57 19 H 1S 0.11733 0.17853 0.01149 0.06192 -0.18258 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61640 -0.59020 -0.58773 -0.57238 1 1 C 1S -0.07660 0.01900 0.00067 0.19542 -0.12555 2 1PX 0.18174 -0.12670 -0.15681 -0.07444 0.06235 3 1PY 0.09916 0.17467 0.06657 -0.10962 -0.01092 4 1PZ 0.04991 0.00054 0.07460 0.06750 0.22023 5 2 C 1S -0.06725 0.03188 -0.10503 -0.08011 0.18450 6 1PX 0.19627 -0.14079 -0.04760 0.17813 0.01993 7 1PY -0.12922 -0.14330 -0.14386 -0.05249 0.08514 8 1PZ -0.01032 -0.09709 0.15922 0.07069 0.18040 9 3 H 1S -0.17132 0.13559 -0.09591 -0.14256 0.19533 10 4 C 1S -0.03042 0.06275 -0.06223 -0.15450 0.05212 11 1PX 0.06116 0.15247 0.19243 -0.13869 -0.11589 12 1PY 0.23949 -0.17702 0.07150 0.09967 -0.23139 13 1PZ 0.03572 0.01030 0.08635 0.03111 0.07361 14 5 C 1S -0.01012 0.07911 0.10518 0.12593 -0.06171 15 1PX 0.00884 0.17093 0.15457 -0.14241 -0.17809 16 1PY -0.24565 0.15304 0.00225 0.21841 -0.17681 17 1PZ -0.03410 0.01515 0.11394 0.02133 0.04542 18 6 C 1S -0.05380 -0.01539 -0.08224 -0.14423 0.08699 19 1PX -0.27351 0.04993 -0.25866 0.05924 0.13657 20 1PY -0.09292 0.24801 0.06111 -0.10832 -0.02857 21 1PZ -0.05772 0.02028 0.00883 0.01679 0.07906 22 7 C 1S -0.03271 -0.00291 0.07381 0.14163 -0.09301 23 1PX -0.24328 0.02478 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0.00000 36 37 38 39 40 36 1D+2 0.02251 37 1D-2 0.00000 0.03922 38 12 O 1S 0.00000 0.00000 1.86811 39 1PX 0.00000 0.00000 0.00000 1.47861 40 1PY 0.00000 0.00000 0.00000 0.00000 1.52044 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 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 1PZ 1.70512 42 13 O 1S 0.00000 1.88525 43 1PX 0.00000 0.00000 1.77378 44 1PY 0.00000 0.00000 0.00000 1.70565 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.32689 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 1.13368 47 1PX 0.00000 1.11262 48 1PY 0.00000 0.00000 1.16924 49 1PZ 0.00000 0.00000 0.00000 1.19142 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.80516 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 0.80714 52 17 C 1S 0.00000 1.09746 53 1PX 0.00000 0.00000 0.82934 54 1PY 0.00000 0.00000 0.00000 0.99122 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.10140 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 0.84478 57 19 H 1S 0.00000 0.85291 Gross orbital populations: 1 1 1 C 1S 1.07824 2 1PX 0.91970 3 1PY 0.93783 4 1PZ 0.96115 5 2 C 1S 1.10259 6 1PX 0.97857 7 1PY 0.98099 8 1PZ 1.03072 9 3 H 1S 0.84793 10 4 C 1S 1.10919 11 1PX 0.98327 12 1PY 1.07184 13 1PZ 1.03691 14 5 C 1S 1.10518 15 1PX 0.97016 16 1PY 1.06470 17 1PZ 1.00211 18 6 C 1S 1.10439 19 1PX 1.04548 20 1PY 0.99289 21 1PZ 1.01526 22 7 C 1S 1.10460 23 1PX 1.02899 24 1PY 1.00156 25 1PZ 0.98389 26 8 H 1S 0.85236 27 9 H 1S 0.85082 28 10 H 1S 0.85440 29 11 S 1S 1.83091 30 1PX 1.04367 31 1PY 0.76783 32 1PZ 0.78727 33 1D 0 0.08239 34 1D+1 0.10893 35 1D-1 0.10136 36 1D+2 0.02251 37 1D-2 0.03922 38 12 O 1S 1.86811 39 1PX 1.47861 40 1PY 1.52044 41 1PZ 1.70512 42 13 O 1S 1.88525 43 1PX 1.77378 44 1PY 1.70565 45 1PZ 1.32689 46 14 C 1S 1.13368 47 1PX 1.11262 48 1PY 1.16924 49 1PZ 1.19142 50 15 H 1S 0.80516 51 16 H 1S 0.80714 52 17 C 1S 1.09746 53 1PX 0.82934 54 1PY 0.99122 55 1PZ 1.10140 56 18 H 1S 0.84478 57 19 H 1S 0.85291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.896935 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.092866 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.847927 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201209 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142143 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158013 7 C 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 S 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 O 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 H 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 C 4.119042 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852361 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850819 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854401 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.784098 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572269 13 O 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 H 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 C 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 S 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 O 6.691563 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.606956 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.805164 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.807137 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.019414 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844779 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.852905 Mulliken charges: 1 1 C 0.103065 2 C -0.092866 3 H 0.152073 4 C -0.201209 5 C -0.142143 6 C -0.158013 7 C -0.119042 8 H 0.147639 9 H 0.149181 10 H 0.145599 11 S 1.215902 12 O -0.572269 13 O -0.691563 14 C -0.606956 15 H 0.194836 16 H 0.192863 17 C -0.019414 18 H 0.155221 19 H 0.147095 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.103065 2 C -0.092866 4 C -0.049136 5 C 0.005496 6 C -0.008832 7 C 0.026558 11 S 1.215902 12 O -0.572269 13 O -0.691563 14 C -0.219257 17 C 0.282902 APT charges: 1 1 C 0.192394 2 C -0.109839 3 H 0.178507 4 C -0.242683 5 C -0.124407 6 C -0.241839 7 C -0.133469 8 H 0.170477 9 H 0.188373 10 H 0.180705 11 S 1.564267 12 O -0.781157 13 O -0.775157 14 C -0.813754 15 H 0.200774 16 H 0.217845 17 C 0.083898 18 H 0.131713 19 H 0.113362 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.192394 2 C -0.109839 4 C -0.064176 5 C 0.046071 6 C -0.053466 7 C 0.047236 11 S 1.564267 12 O -0.781157 13 O -0.775157 14 C -0.395135 17 C 0.328974 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4417 Y= -0.9222 Z= -2.6674 Tot= 3.1692 N-N= 3.431229815383D+02 E-N=-6.145764805960D+02 KE=-3.440788527329D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164596 -0.938726 2 O -1.103578 -1.088989 3 O -1.065842 -0.917340 4 O -1.003183 -0.996255 5 O -0.980803 -0.942773 6 O -0.920416 -0.884452 7 O -0.861083 -0.837748 8 O -0.810164 -0.726934 9 O -0.785181 -0.775399 10 O -0.706028 -0.673629 11 O -0.649440 -0.581843 12 O -0.616400 -0.549614 13 O -0.590197 -0.545469 14 O -0.587726 -0.554635 15 O -0.572377 -0.572024 16 O -0.545482 -0.494921 17 O -0.535330 -0.463278 18 O -0.526537 -0.505372 19 O -0.515144 -0.451768 20 O -0.487805 -0.437008 21 O -0.474612 -0.430491 22 O -0.468030 -0.415028 23 O -0.450893 -0.407678 24 O -0.445696 -0.378284 25 O -0.409664 -0.292067 26 O -0.396679 -0.290060 27 O -0.359022 -0.392920 28 O -0.348017 -0.387003 29 O -0.328883 -0.272233 30 V 0.004050 -0.286026 31 V 0.005493 -0.279931 32 V 0.010269 -0.112236 33 V 0.026757 -0.144431 34 V 0.049461 -0.127061 35 V 0.090080 -0.244025 36 V 0.111619 -0.130428 37 V 0.123303 -0.211533 38 V 0.137218 -0.203378 39 V 0.161661 -0.226164 40 V 0.170551 -0.208484 41 V 0.174434 -0.172430 42 V 0.178261 -0.222948 43 V 0.180092 -0.226414 44 V 0.185547 -0.201740 45 V 0.192960 -0.249421 46 V 0.200423 -0.249343 47 V 0.202214 -0.237116 48 V 0.206770 -0.196502 49 V 0.209261 -0.238089 50 V 0.210874 -0.180469 51 V 0.216956 -0.144596 52 V 0.220322 -0.229990 53 V 0.222542 -0.228570 54 V 0.226302 -0.190816 55 V 0.228759 -0.122971 56 V 0.233995 -0.106282 57 V 0.266772 -0.032233 Total kinetic energy from orbitals=-3.440788527329D+01 Exact polarizability: 119.841 -0.596 102.527 1.177 0.673 50.097 Approx polarizability: 87.921 0.839 93.851 2.998 0.604 44.298 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 --- -1.9424 -0.5946 -0.1357 0.1108 0.8814 1.1426 Low frequencies --- 27.8351 97.2376 141.3025 Diagonal vibrational polarizability: 185.1685033 49.0543676 59.1888700 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 -- 27.8348 97.2376 141.3025 Red. masses -- 4.1148 5.3649 2.9702 Frc consts -- 0.0019 0.0299 0.0349 IR Inten -- 5.6960 9.0814 11.3944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.09 0.01 0.03 0.05 -0.03 -0.01 0.03 2 6 -0.02 0.01 -0.09 0.05 0.04 -0.08 -0.03 -0.01 0.02 3 1 -0.06 -0.01 0.02 -0.09 -0.02 0.41 -0.05 -0.03 0.21 4 6 -0.05 -0.01 0.02 -0.04 -0.01 0.22 -0.04 -0.02 0.12 5 6 -0.04 -0.01 0.03 0.09 0.03 -0.24 -0.02 0.01 -0.09 6 6 -0.06 -0.03 0.14 0.06 0.00 -0.14 -0.02 0.01 -0.09 7 6 -0.07 -0.03 0.13 -0.01 -0.02 0.14 -0.04 0.00 0.07 8 1 -0.03 -0.01 0.03 0.14 0.05 -0.42 -0.01 0.02 -0.18 9 1 -0.07 -0.04 0.22 0.09 0.00 -0.27 0.00 0.02 -0.19 10 1 -0.09 -0.04 0.22 -0.05 -0.05 0.28 -0.05 -0.01 0.15 11 16 0.03 0.00 0.08 -0.01 0.02 -0.03 0.01 -0.02 -0.03 12 8 -0.08 0.01 0.02 -0.03 0.10 0.19 0.02 -0.01 -0.06 13 8 0.25 -0.06 0.08 -0.14 -0.29 -0.03 0.18 0.11 -0.03 14 6 -0.02 0.06 -0.21 0.01 0.07 -0.06 -0.01 0.01 -0.11 15 1 -0.07 0.31 -0.25 0.07 0.17 -0.08 0.04 0.16 -0.14 16 1 -0.01 -0.05 -0.43 -0.02 0.02 -0.16 -0.03 -0.06 -0.25 17 6 0.00 0.04 -0.19 0.06 0.05 0.01 -0.08 -0.05 0.22 18 1 -0.01 -0.11 -0.37 0.00 0.03 -0.04 -0.10 0.19 0.50 19 1 0.09 0.24 -0.26 0.20 0.10 0.02 -0.17 -0.39 0.34 4 5 6 A A A Frequencies -- 225.4823 254.8255 294.3690 Red. masses -- 3.1022 3.3814 7.3385 Frc consts -- 0.0929 0.1294 0.3747 IR Inten -- 5.3550 3.3172 19.6124 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.18 -0.05 -0.02 0.02 0.08 -0.19 -0.01 2 6 -0.04 -0.01 0.18 -0.06 -0.02 0.00 -0.06 -0.19 -0.02 3 1 -0.07 -0.03 0.28 -0.02 -0.01 0.00 0.27 -0.09 0.12 4 6 -0.04 -0.02 0.16 -0.03 -0.01 0.00 0.16 -0.08 0.05 5 6 -0.03 -0.01 0.16 -0.06 -0.01 -0.01 -0.12 -0.07 0.01 6 6 0.02 0.01 -0.16 -0.06 0.01 0.01 -0.02 0.07 -0.02 7 6 0.01 0.01 -0.16 -0.04 0.00 0.00 0.11 0.06 0.00 8 1 -0.04 -0.03 0.28 -0.07 -0.01 -0.02 -0.24 -0.06 0.05 9 1 0.06 0.02 -0.38 -0.07 0.01 0.03 -0.07 0.19 -0.06 10 1 0.05 0.03 -0.38 -0.04 0.02 0.00 0.19 0.16 -0.01 11 16 0.00 0.01 -0.02 0.04 0.07 -0.08 0.03 -0.03 -0.07 12 8 0.01 -0.01 -0.05 -0.03 0.11 0.03 -0.23 0.18 0.32 13 8 0.06 -0.05 -0.02 0.22 -0.13 -0.06 -0.03 0.28 -0.09 14 6 0.00 0.03 -0.04 -0.02 -0.12 0.16 0.04 -0.08 -0.09 15 1 0.11 0.22 -0.09 0.03 -0.61 0.26 0.04 0.01 -0.10 16 1 -0.07 -0.05 -0.22 -0.05 0.08 0.61 -0.06 -0.11 -0.17 17 6 0.01 0.03 -0.08 0.00 0.06 0.01 0.03 -0.07 -0.02 18 1 0.11 -0.15 -0.27 0.04 0.05 0.02 0.08 -0.23 -0.21 19 1 -0.05 0.27 -0.20 0.03 0.06 0.02 0.29 0.16 -0.05 7 8 9 A A A Frequencies -- 338.9599 393.0043 410.1056 Red. masses -- 5.8810 9.0020 2.4859 Frc consts -- 0.3981 0.8192 0.2463 IR Inten -- 20.3381 26.3082 12.1038 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.22 -0.02 -0.09 -0.05 -0.13 -0.03 -0.03 0.18 2 6 -0.01 -0.21 -0.03 -0.12 -0.04 0.00 -0.05 -0.03 0.20 3 1 0.32 -0.06 0.03 -0.10 -0.06 0.09 0.09 0.04 -0.55 4 6 0.15 -0.05 0.01 -0.13 -0.05 0.00 0.02 0.00 -0.16 5 6 -0.11 -0.02 -0.02 -0.20 0.03 0.02 0.00 0.01 -0.15 6 6 -0.02 0.14 0.01 -0.20 0.05 -0.11 -0.03 0.00 0.03 7 6 0.09 0.14 0.02 -0.19 0.04 0.02 -0.02 0.00 0.06 8 1 -0.28 -0.01 -0.05 -0.25 0.03 0.11 0.06 0.05 -0.54 9 1 -0.08 0.26 0.02 -0.18 0.07 -0.24 -0.03 0.01 0.05 10 1 0.16 0.24 0.04 -0.17 0.08 0.13 -0.02 0.00 0.12 11 16 -0.07 0.19 0.06 0.31 -0.01 0.07 0.01 0.00 -0.01 12 8 0.09 0.02 -0.16 0.25 0.01 0.01 0.02 0.00 0.00 13 8 -0.02 -0.16 0.08 -0.22 0.02 0.04 0.01 0.00 -0.01 14 6 -0.10 0.00 -0.05 0.02 -0.20 -0.10 0.00 0.00 0.00 15 1 -0.18 0.19 -0.08 -0.12 -0.14 -0.10 0.11 0.19 -0.05 16 1 -0.26 -0.04 -0.18 0.07 -0.24 -0.19 -0.06 -0.08 -0.18 17 6 0.07 -0.13 0.01 0.09 0.17 0.05 0.01 0.03 0.00 18 1 0.20 -0.02 0.18 0.16 0.14 0.03 0.12 -0.14 -0.17 19 1 0.04 -0.26 0.07 0.09 0.24 0.01 -0.05 0.26 -0.12 10 11 12 A A A Frequencies -- 437.0452 454.8061 568.7212 Red. masses -- 6.2564 2.7000 6.2536 Frc consts -- 0.7041 0.3291 1.1917 IR Inten -- 21.7346 1.4281 1.5807 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.02 -0.12 -0.06 -0.02 0.13 -0.18 0.00 -0.05 2 6 0.11 -0.05 0.06 0.04 0.00 -0.12 -0.14 0.01 0.03 3 1 0.02 0.09 -0.02 -0.04 -0.02 0.19 0.05 0.28 0.11 4 6 -0.08 0.10 -0.03 -0.06 -0.01 0.08 0.03 0.31 0.07 5 6 0.07 0.07 0.06 0.01 0.04 -0.09 0.04 -0.29 -0.06 6 6 0.10 0.14 -0.07 -0.05 0.02 0.19 0.25 -0.03 0.08 7 6 -0.11 0.14 0.08 -0.02 0.05 -0.19 0.22 0.02 0.00 8 1 -0.05 0.07 0.12 0.00 0.06 -0.23 0.06 -0.26 -0.17 9 1 0.15 0.09 -0.24 -0.10 -0.04 0.56 0.14 0.14 0.14 10 1 -0.17 0.06 0.25 0.04 0.08 -0.57 0.09 -0.17 -0.13 11 16 -0.16 -0.06 -0.04 0.00 -0.02 -0.01 0.01 -0.01 0.03 12 8 0.22 -0.13 0.17 0.07 -0.01 0.05 -0.01 0.06 -0.06 13 8 0.09 0.07 -0.04 0.01 0.01 -0.02 -0.03 0.00 0.03 14 6 -0.16 -0.11 -0.05 -0.03 -0.03 0.00 -0.10 -0.21 -0.10 15 1 -0.19 -0.27 -0.01 0.06 0.13 -0.04 -0.16 -0.22 -0.09 16 1 -0.08 -0.04 0.09 -0.07 -0.10 -0.16 -0.06 -0.21 -0.12 17 6 0.21 -0.03 0.02 0.06 0.01 0.00 -0.08 0.16 0.02 18 1 0.16 -0.22 -0.25 -0.02 0.08 0.07 -0.02 0.15 0.03 19 1 0.28 0.24 -0.08 0.14 -0.09 0.07 -0.14 0.18 -0.01 13 14 15 A A A Frequencies -- 613.9129 639.1731 663.1788 Red. masses -- 6.2166 3.4201 5.8222 Frc consts -- 1.3804 0.8232 1.5087 IR Inten -- 36.0495 26.2416 68.1918 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.03 0.09 0.03 0.03 -0.19 -0.08 0.00 0.19 2 6 0.17 -0.06 0.02 0.00 -0.02 0.22 -0.01 0.04 -0.19 3 1 -0.02 0.05 -0.24 -0.09 -0.04 0.36 0.01 0.12 -0.34 4 6 -0.15 0.04 -0.05 -0.03 -0.01 0.08 -0.02 0.10 -0.06 5 6 0.18 0.07 0.07 0.05 0.05 -0.07 -0.02 -0.07 0.05 6 6 0.19 0.10 0.02 0.01 0.00 0.08 0.05 -0.02 -0.05 7 6 -0.20 0.12 0.01 -0.02 0.01 -0.08 0.02 0.00 0.06 8 1 0.07 0.08 0.04 0.10 0.07 -0.39 -0.05 -0.09 0.32 9 1 0.30 -0.09 -0.10 0.01 -0.06 0.20 0.04 0.04 -0.13 10 1 -0.28 -0.02 -0.01 0.00 0.01 -0.22 -0.05 -0.09 0.12 11 16 0.13 -0.02 0.02 0.05 0.10 -0.01 0.09 0.18 -0.05 12 8 -0.21 0.17 -0.10 -0.07 -0.14 0.04 -0.03 -0.32 0.17 13 8 -0.05 -0.02 0.02 -0.02 0.01 0.00 0.00 0.01 -0.05 14 6 -0.08 -0.08 -0.01 0.03 0.00 -0.10 -0.01 -0.03 0.02 15 1 -0.05 -0.07 -0.02 -0.11 -0.34 0.00 0.13 0.21 -0.04 16 1 -0.12 -0.12 -0.07 0.06 0.15 0.23 -0.17 -0.10 -0.20 17 6 0.03 -0.24 -0.07 -0.06 -0.12 0.04 -0.08 -0.08 -0.03 18 1 0.13 -0.07 0.18 0.00 -0.32 -0.19 -0.46 -0.01 -0.02 19 1 0.03 -0.48 0.05 -0.19 0.14 -0.10 -0.03 -0.23 0.06 16 17 18 A A A Frequencies -- 746.9272 792.7598 828.0860 Red. masses -- 4.9294 1.2673 4.6009 Frc consts -- 1.6203 0.4692 1.8588 IR Inten -- 22.7415 47.8304 13.0793 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.08 -0.01 0.01 -0.01 -0.10 0.10 0.04 2 6 -0.06 -0.08 0.02 0.00 -0.01 -0.02 0.03 -0.02 0.03 3 1 -0.03 0.03 0.27 0.05 0.06 -0.39 -0.22 0.27 0.09 4 6 -0.03 0.05 -0.01 0.00 0.02 0.05 0.02 0.28 0.01 5 6 -0.06 -0.16 -0.05 -0.03 -0.02 0.04 -0.06 0.12 -0.02 6 6 0.06 0.03 0.01 -0.03 -0.01 0.05 -0.23 -0.11 -0.08 7 6 0.00 0.05 -0.02 0.01 -0.02 0.06 0.19 -0.15 -0.01 8 1 -0.17 -0.15 0.03 0.03 0.02 -0.36 -0.01 0.08 0.17 9 1 -0.03 0.13 0.18 0.05 0.07 -0.53 -0.31 -0.02 0.25 10 1 -0.07 -0.02 0.15 0.11 0.04 -0.52 0.11 -0.16 0.28 11 16 0.12 -0.08 -0.04 0.01 -0.01 0.00 0.02 -0.01 0.01 12 8 0.03 -0.03 0.02 0.01 0.00 0.01 0.02 0.06 0.00 13 8 0.02 -0.01 -0.06 0.00 0.00 0.01 -0.01 0.00 0.01 14 6 -0.21 0.38 0.19 -0.02 0.06 -0.04 -0.03 0.00 -0.05 15 1 -0.31 0.39 0.14 -0.04 -0.16 0.01 0.03 -0.14 -0.02 16 1 -0.22 0.32 0.16 -0.01 0.15 0.17 0.02 0.04 0.07 17 6 0.01 -0.06 0.02 0.02 -0.02 -0.03 0.12 -0.24 -0.03 18 1 0.11 -0.15 -0.08 -0.03 0.06 0.06 0.26 -0.22 0.01 19 1 0.02 0.06 -0.03 0.07 -0.13 0.04 0.18 -0.24 0.01 19 20 21 A A A Frequencies -- 854.8286 873.4733 897.4996 Red. masses -- 1.9675 2.7187 1.4064 Frc consts -- 0.8471 1.2221 0.6675 IR Inten -- 41.3113 16.5865 10.1382 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.09 -0.02 -0.09 0.05 -0.01 -0.01 0.05 2 6 0.04 0.03 0.02 0.06 0.05 0.01 0.00 0.00 0.00 3 1 0.00 -0.02 0.20 0.19 -0.07 -0.25 -0.06 -0.06 0.51 4 6 0.03 0.01 -0.02 0.06 -0.09 0.04 0.02 -0.01 -0.09 5 6 0.02 0.10 0.05 0.06 0.15 -0.02 -0.02 -0.01 0.09 6 6 -0.05 -0.04 0.04 -0.01 -0.02 -0.04 0.00 0.00 0.03 7 6 0.06 -0.04 0.02 0.10 -0.03 0.01 0.02 0.01 -0.06 8 1 0.15 0.12 -0.26 0.11 0.10 0.31 0.09 0.05 -0.53 9 1 0.03 -0.03 -0.31 -0.03 -0.08 0.26 0.03 0.02 -0.18 10 1 0.10 0.01 -0.11 0.16 0.07 0.05 -0.05 -0.02 0.43 11 16 0.02 0.01 -0.01 0.04 -0.03 0.00 0.00 -0.01 0.00 12 8 -0.03 0.00 0.00 -0.02 -0.03 0.00 0.00 -0.01 0.02 13 8 0.02 -0.01 -0.05 -0.01 0.00 0.01 -0.01 0.00 0.02 14 6 -0.10 -0.10 0.15 -0.22 0.03 -0.11 -0.02 0.02 -0.05 15 1 -0.38 0.47 0.03 -0.22 -0.38 -0.02 0.12 -0.18 -0.02 16 1 -0.02 -0.33 -0.40 -0.43 0.16 0.22 -0.12 0.10 0.11 17 6 -0.02 0.02 -0.01 -0.06 0.11 0.00 0.01 0.03 -0.06 18 1 -0.05 0.04 0.01 -0.16 0.12 0.01 -0.11 0.19 0.12 19 1 -0.04 0.00 0.00 -0.12 0.08 -0.01 0.04 -0.19 0.05 22 23 24 A A A Frequencies -- 943.8448 971.1603 984.4286 Red. masses -- 1.6089 1.7346 1.7161 Frc consts -- 0.8445 0.9639 0.9799 IR Inten -- 2.2855 8.7286 0.4707 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.02 2 6 -0.02 -0.01 0.08 -0.02 -0.01 0.12 0.01 0.00 -0.06 3 1 0.08 0.04 -0.47 -0.06 -0.04 0.41 -0.04 -0.02 0.25 4 6 -0.02 -0.01 0.10 0.01 0.01 -0.09 0.01 0.01 -0.07 5 6 -0.02 -0.02 0.05 0.00 0.00 -0.10 -0.01 0.00 0.11 6 6 0.02 0.01 -0.09 0.00 0.00 0.00 0.02 0.01 -0.15 7 6 0.00 0.01 -0.04 -0.02 0.00 0.10 -0.02 -0.01 0.13 8 1 0.03 0.01 -0.29 -0.08 -0.05 0.43 0.08 0.05 -0.43 9 1 -0.09 -0.03 0.50 -0.02 0.02 0.01 -0.09 -0.06 0.58 10 1 -0.04 -0.01 0.19 0.08 0.05 -0.47 0.09 0.04 -0.52 11 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 0.03 -0.01 -0.02 0.03 0.00 0.01 -0.01 13 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 14 6 0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.17 0.10 0.02 0.04 -0.01 0.00 0.06 -0.02 -0.01 16 1 0.15 -0.04 -0.05 -0.01 0.01 0.00 -0.06 0.00 0.00 17 6 0.04 0.03 -0.11 0.05 0.04 -0.13 -0.02 -0.01 0.05 18 1 -0.12 0.29 0.22 -0.10 0.33 0.25 0.03 -0.12 -0.09 19 1 0.05 -0.35 0.08 0.01 -0.38 0.08 0.01 0.14 -0.03 25 26 27 A A A Frequencies -- 1057.9610 1070.2364 1092.8385 Red. masses -- 2.3381 5.3149 1.7075 Frc consts -- 1.5419 3.5868 1.2015 IR Inten -- 94.6201 124.9668 40.1164 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.07 -0.09 0.11 -0.17 0.03 -0.02 0.04 -0.07 2 6 0.05 0.05 0.03 0.12 0.16 0.02 -0.04 -0.05 0.00 3 1 0.13 0.04 -0.10 0.38 0.00 0.10 -0.16 0.03 -0.10 4 6 -0.08 0.04 0.02 -0.17 0.05 -0.03 0.04 0.00 0.03 5 6 -0.07 0.01 -0.01 -0.17 0.00 -0.03 0.05 0.02 0.01 6 6 0.01 -0.08 -0.01 0.04 -0.19 -0.01 0.00 0.05 0.00 7 6 0.02 0.07 0.00 0.05 0.18 0.02 -0.01 -0.05 -0.01 8 1 0.15 -0.01 -0.01 0.40 -0.05 0.06 -0.13 0.04 -0.03 9 1 -0.07 0.09 0.00 -0.17 0.25 0.00 0.07 -0.11 0.00 10 1 -0.12 -0.14 -0.03 -0.27 -0.29 -0.07 0.05 0.03 0.00 11 16 0.00 -0.01 -0.09 -0.01 0.00 0.14 0.00 0.00 0.08 12 8 -0.01 0.00 0.00 0.06 0.05 0.02 0.00 0.00 0.00 13 8 -0.01 0.01 0.19 0.01 -0.01 -0.27 0.00 0.00 -0.13 14 6 0.00 -0.01 0.06 0.06 0.00 -0.04 -0.01 -0.01 0.03 15 1 0.66 0.12 -0.05 -0.15 -0.10 0.02 0.71 0.06 -0.04 16 1 -0.58 -0.05 -0.08 -0.16 0.09 0.13 -0.59 0.01 -0.02 17 6 0.02 0.00 0.00 -0.06 -0.08 -0.02 -0.01 0.01 -0.01 18 1 -0.06 0.01 -0.01 -0.08 -0.04 -0.03 0.07 0.04 0.05 19 1 -0.03 -0.01 -0.01 -0.06 0.06 -0.06 -0.02 -0.01 0.00 28 29 30 A A A Frequencies -- 1114.5531 1151.5153 1155.3905 Red. masses -- 5.7719 1.2210 1.3541 Frc consts -- 4.2245 0.9539 1.0650 IR Inten -- 37.1387 4.8581 4.0865 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.09 0.00 0.01 0.04 0.01 0.02 0.00 0.01 2 6 -0.10 0.10 0.04 -0.01 0.06 -0.03 0.03 0.01 -0.01 3 1 -0.24 -0.07 -0.05 -0.03 -0.03 -0.02 -0.48 -0.02 -0.08 4 6 0.02 -0.11 -0.01 0.00 -0.04 0.00 -0.05 -0.05 -0.01 5 6 0.01 0.00 -0.01 0.01 -0.05 0.00 -0.04 0.05 0.00 6 6 0.09 0.05 0.02 -0.01 0.00 0.00 0.08 0.05 0.02 7 6 0.02 -0.03 0.00 -0.01 0.03 0.00 0.07 -0.06 0.01 8 1 -0.07 0.01 0.03 0.28 -0.07 0.01 -0.39 0.09 -0.06 9 1 0.07 0.07 0.02 -0.08 0.15 0.00 -0.16 0.52 0.02 10 1 0.08 0.05 0.02 0.18 0.30 0.06 -0.17 -0.40 -0.06 11 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.28 0.18 0.09 0.01 0.00 0.05 -0.01 -0.01 0.01 13 8 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 14 6 -0.09 -0.05 0.00 -0.04 -0.01 0.00 0.00 -0.01 -0.01 15 1 0.05 -0.05 -0.01 0.04 -0.06 0.00 -0.09 0.00 0.00 16 1 -0.03 -0.10 -0.12 0.01 -0.05 -0.07 -0.02 0.00 0.01 17 6 -0.33 -0.26 -0.15 0.00 -0.04 -0.03 0.02 0.02 0.00 18 1 -0.61 -0.10 -0.18 0.58 0.00 0.17 0.16 0.01 0.04 19 1 0.26 -0.10 0.00 -0.59 -0.07 -0.14 -0.19 -0.01 -0.04 31 32 33 A A A Frequencies -- 1162.5136 1204.3953 1234.9993 Red. masses -- 1.3672 1.1580 1.1517 Frc consts -- 1.0886 0.9897 1.0350 IR Inten -- 22.2113 39.4018 44.0395 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.03 0.00 0.02 -0.06 0.01 -0.01 2 6 0.02 0.06 0.03 -0.02 0.01 0.00 -0.01 -0.03 0.00 3 1 -0.27 -0.03 -0.05 -0.27 0.04 -0.02 0.35 -0.05 0.05 4 6 -0.02 -0.06 -0.01 0.01 0.02 0.00 0.02 -0.02 0.00 5 6 0.01 -0.07 -0.01 0.00 -0.01 0.00 0.05 0.01 0.01 6 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 7 6 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 8 1 0.26 -0.09 0.05 0.05 -0.01 0.01 0.28 -0.01 0.04 9 1 -0.24 0.48 0.01 0.07 -0.15 0.00 -0.19 0.39 0.00 10 1 0.26 0.38 0.08 0.06 0.12 0.02 -0.14 -0.21 -0.04 11 16 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 12 8 -0.04 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 14 6 -0.03 -0.02 0.00 0.07 -0.07 -0.04 -0.04 -0.04 -0.02 15 1 0.02 -0.05 0.00 -0.40 0.48 -0.08 0.24 0.42 -0.12 16 1 -0.10 -0.04 -0.06 -0.45 0.22 0.46 0.27 0.16 0.39 17 6 0.07 -0.01 0.04 0.01 -0.01 0.00 -0.02 -0.01 -0.01 18 1 -0.29 -0.07 -0.13 0.03 0.01 0.02 -0.01 0.05 0.07 19 1 0.42 0.00 0.11 -0.02 0.01 -0.01 0.04 0.08 -0.03 34 35 36 A A A Frequencies -- 1242.6923 1245.3230 1275.8275 Red. masses -- 1.1659 1.2197 1.4342 Frc consts -- 1.0608 1.1144 1.3755 IR Inten -- 19.1761 4.0841 45.4546 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.01 -0.03 -0.03 -0.01 0.05 -0.01 0.01 2 6 -0.06 0.02 0.00 0.06 -0.01 0.01 -0.07 0.04 0.00 3 1 0.14 -0.01 0.02 -0.02 0.00 0.00 -0.32 0.00 -0.05 4 6 0.05 -0.01 0.01 -0.05 0.00 -0.01 -0.01 -0.03 0.00 5 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.08 0.03 -0.01 6 6 -0.01 0.03 0.00 0.01 -0.04 0.00 0.05 0.01 0.01 7 6 -0.03 0.00 -0.01 0.03 0.01 0.01 0.05 0.04 0.01 8 1 0.27 -0.02 0.04 -0.29 0.03 -0.05 0.20 0.01 0.04 9 1 -0.04 0.08 0.00 0.03 -0.06 0.00 0.22 -0.35 0.00 10 1 -0.24 -0.32 -0.07 0.21 0.28 0.06 -0.02 -0.06 -0.01 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 8 0.00 -0.01 0.00 0.01 0.02 0.01 -0.03 -0.04 -0.01 13 8 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 -0.02 -0.01 -0.01 -0.10 -0.02 -0.02 15 1 -0.17 -0.11 0.03 0.20 0.21 -0.06 0.24 0.11 -0.05 16 1 -0.25 -0.04 -0.11 0.27 0.08 0.21 0.35 0.03 0.12 17 6 -0.01 0.05 0.00 -0.03 0.07 0.01 0.00 -0.01 0.00 18 1 0.27 -0.31 -0.33 0.00 -0.30 -0.42 0.41 0.01 0.14 19 1 0.14 -0.48 0.25 -0.18 -0.47 0.18 0.48 0.03 0.10 37 38 39 A A A Frequencies -- 1282.1364 1304.3016 1347.7960 Red. masses -- 2.0813 1.3125 4.2159 Frc consts -- 2.0158 1.3156 4.5122 IR Inten -- 33.1522 16.4714 1.8358 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.13 -0.02 -0.04 0.01 0.00 0.24 0.05 0.05 2 6 0.05 -0.16 -0.01 0.04 0.01 0.01 0.21 -0.05 0.03 3 1 -0.60 0.10 -0.09 0.34 -0.03 0.05 -0.42 0.15 -0.05 4 6 -0.01 0.06 0.00 -0.06 0.00 -0.01 0.14 0.11 0.03 5 6 0.03 0.05 0.01 0.03 0.01 0.00 0.10 -0.15 0.00 6 6 -0.01 0.01 0.00 0.02 -0.04 0.00 -0.16 -0.07 -0.03 7 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.14 0.11 -0.01 8 1 0.65 -0.02 0.11 -0.33 0.04 -0.05 -0.45 -0.10 -0.08 9 1 -0.08 0.16 0.00 -0.09 0.18 0.00 -0.24 0.11 -0.03 10 1 0.06 0.10 0.02 0.17 0.21 0.05 -0.32 -0.16 -0.07 11 16 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 12 8 0.03 0.00 0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 13 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 14 6 0.09 0.07 0.02 0.06 0.01 0.01 -0.17 -0.07 -0.03 15 1 -0.01 -0.10 0.05 -0.12 -0.02 0.02 0.07 0.00 -0.04 16 1 0.09 -0.01 -0.09 -0.18 0.00 -0.04 0.13 -0.03 0.03 17 6 -0.14 0.07 -0.03 -0.11 0.02 -0.03 -0.13 0.06 -0.02 18 1 0.09 0.04 0.02 0.52 0.05 0.20 0.14 0.07 0.09 19 1 0.05 -0.01 0.03 0.50 0.07 0.09 0.14 0.09 0.01 40 41 42 A A A Frequencies -- 1477.8614 1535.3346 1645.1038 Red. masses -- 4.6887 4.9090 10.4012 Frc consts -- 6.0335 6.8179 16.5852 IR Inten -- 18.4986 35.5191 0.9284 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.11 0.03 0.23 0.16 0.05 -0.17 0.44 0.01 2 6 -0.26 -0.05 -0.05 0.17 -0.19 0.01 0.11 -0.32 -0.01 3 1 0.05 0.14 0.02 0.49 0.01 0.08 -0.02 -0.04 -0.01 4 6 -0.01 0.18 0.02 -0.20 0.08 -0.03 0.26 -0.13 0.03 5 6 0.06 0.17 0.03 -0.20 -0.04 -0.04 -0.34 0.19 -0.04 6 6 0.17 -0.17 0.01 0.04 0.22 0.03 0.26 -0.40 0.01 7 6 -0.20 -0.12 -0.04 0.00 -0.23 -0.02 -0.08 0.20 0.01 8 1 -0.09 0.15 0.00 0.48 -0.09 0.07 0.18 0.07 0.03 9 1 -0.17 0.52 0.02 0.18 -0.15 0.02 -0.02 0.14 0.01 10 1 0.22 0.47 0.08 0.21 0.14 0.05 -0.07 0.06 -0.01 11 16 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.08 0.00 -0.01 -0.07 -0.05 -0.02 0.00 -0.03 0.00 15 1 0.03 -0.04 0.00 -0.07 -0.03 0.01 -0.07 0.01 0.00 16 1 0.12 0.00 0.00 -0.09 -0.02 -0.03 -0.20 0.00 -0.04 17 6 0.07 -0.01 0.01 -0.04 0.05 0.00 -0.02 0.04 0.00 18 1 -0.07 -0.02 -0.05 -0.11 0.05 0.02 -0.12 0.04 0.03 19 1 -0.06 -0.04 0.01 -0.08 0.06 -0.04 -0.08 0.05 -0.06 43 44 45 A A A Frequencies -- 1647.6521 2648.0014 2663.6173 Red. masses -- 10.6707 1.0840 1.0861 Frc consts -- 17.0677 4.4784 4.5401 IR Inten -- 16.7562 51.2349 102.2480 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.23 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.26 0.36 0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.16 0.09 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.41 0.11 0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.35 -0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.15 0.12 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.34 -0.33 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.08 0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.04 0.15 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.03 0.01 0.00 0.00 0.00 0.00 -0.04 0.08 15 1 0.06 0.02 -0.03 0.00 0.00 -0.01 -0.06 -0.16 -0.71 16 1 0.08 0.00 0.05 0.00 0.00 0.00 0.04 0.62 -0.27 17 6 0.00 -0.03 0.00 0.02 0.01 -0.08 0.00 0.00 0.00 18 1 0.14 -0.03 0.01 -0.09 -0.45 0.33 0.00 0.00 0.00 19 1 0.10 -0.01 0.02 -0.16 0.34 0.73 0.00 0.00 -0.01 46 47 48 A A A Frequencies -- 2711.6190 2732.1790 2747.7580 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5288 4.6097 4.7578 IR Inten -- 65.5725 102.8133 26.1308 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.01 -0.11 -0.01 0.02 0.35 0.04 4 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 8 1 0.00 -0.05 -0.01 0.00 0.01 0.00 0.05 0.61 0.07 9 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.45 -0.22 -0.09 10 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.38 -0.27 0.04 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 -0.05 -0.02 0.00 0.00 0.00 15 1 0.00 0.00 0.03 0.05 0.11 0.67 0.00 0.00 0.03 16 1 0.00 0.03 -0.02 0.03 0.64 -0.33 0.00 0.04 -0.02 17 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.15 0.62 -0.51 -0.01 -0.03 0.02 0.00 0.02 -0.02 19 1 -0.12 0.20 0.52 0.01 -0.01 -0.02 0.00 0.01 0.02 49 50 51 A A A Frequencies -- 2752.4873 2757.7604 2767.2915 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.2376 206.0401 130.5920 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 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.03 -0.44 -0.04 0.05 0.68 0.07 -0.03 -0.44 -0.04 4 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 5 6 0.00 -0.05 -0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 7 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 8 1 0.05 0.63 0.07 0.02 0.30 0.03 0.03 0.33 0.04 9 1 -0.10 -0.05 -0.02 0.53 0.25 0.11 0.54 0.26 0.11 10 1 -0.51 0.36 -0.05 -0.23 0.16 -0.02 0.45 -0.32 0.05 11 16 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.01 -0.04 16 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.05 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -0.02 19 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 ------------------- - 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 1 and mass 1.00783 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 6 and mass 12.00000 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 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 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 -- 839.923982448.930412931.55518 X 0.99998 -0.00115 0.00655 Y 0.00098 0.99966 0.02610 Z -0.00657 -0.02609 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10312 0.03537 0.02955 Rotational constants (GHZ): 2.14870 0.73695 0.61563 Zero-point vibrational energy 355782.0 (Joules/Mol) 85.03395 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.05 139.90 203.30 324.42 366.64 (Kelvin) 423.53 487.69 565.44 590.05 628.81 654.36 818.26 883.28 919.63 954.17 1074.66 1140.60 1191.43 1229.91 1256.73 1291.30 1357.98 1397.28 1416.37 1522.17 1539.83 1572.35 1603.59 1656.77 1662.35 1672.60 1732.85 1776.89 1787.95 1791.74 1835.63 1844.71 1876.60 1939.18 2126.31 2209.00 2366.93 2370.60 3809.88 3832.35 3901.41 3930.99 3953.41 3960.21 3967.80 3981.51 Zero-point correction= 0.135510 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099704 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021695 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.345 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.901 Vibration 1 0.593 1.984 5.978 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.915 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.449 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137917D-45 -45.860382 -105.597433 Total V=0 0.295026D+17 16.469860 37.923254 Vib (Bot) 0.183274D-59 -59.736900 -137.549296 Vib (Bot) 1 0.743923D+01 0.871528 2.006767 Vib (Bot) 2 0.211169D+01 0.324631 0.747490 Vib (Bot) 3 0.143850D+01 0.157911 0.363603 Vib (Bot) 4 0.875210D+00 -0.057888 -0.133291 Vib (Bot) 5 0.764139D+00 -0.116828 -0.269006 Vib (Bot) 6 0.648082D+00 -0.188370 -0.433739 Vib (Bot) 7 0.548168D+00 -0.261086 -0.601173 Vib (Bot) 8 0.455833D+00 -0.341194 -0.785629 Vib (Bot) 9 0.431372D+00 -0.365148 -0.840784 Vib (Bot) 10 0.396474D+00 -0.401785 -0.925145 Vib (Bot) 11 0.375581D+00 -0.425296 -0.979280 Vib (Bot) 12 0.270958D+00 -0.567097 -1.305790 Vib (Bot) 13 0.239740D+00 -0.620260 -1.428201 Vib (V=0) 0.392051D+03 2.593342 5.971391 Vib (V=0) 1 0.795601D+01 0.900695 2.073928 Vib (V=0) 2 0.267008D+01 0.426524 0.982108 Vib (V=0) 3 0.202292D+01 0.305979 0.704543 Vib (V=0) 4 0.150796D+01 0.178391 0.410761 Vib (V=0) 5 0.141319D+01 0.150199 0.345846 Vib (V=0) 6 0.131854D+01 0.120094 0.276526 Vib (V=0) 7 0.124195D+01 0.094104 0.216682 Vib (V=0) 8 0.117660D+01 0.070628 0.162626 Vib (V=0) 9 0.116037D+01 0.064595 0.148735 Vib (V=0) 10 0.113812D+01 0.056186 0.129374 Vib (V=0) 11 0.112535D+01 0.051287 0.118093 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105450D+01 0.023048 0.053071 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879030D+06 5.944004 13.686574 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005694 0.000000163 -0.000003236 2 6 0.000001127 0.000008672 0.000004684 3 1 -0.000000101 0.000000582 -0.000000263 4 6 0.000001635 -0.000002029 -0.000002402 5 6 0.000004164 0.000000225 0.000000038 6 6 0.000000477 -0.000002570 -0.000000102 7 6 -0.000001411 0.000000354 0.000000428 8 1 0.000000729 0.000000112 -0.000000105 9 1 -0.000000149 -0.000000172 0.000000049 10 1 -0.000000216 -0.000000072 0.000000012 11 16 0.000000842 0.000007386 -0.000003594 12 8 -0.000006320 -0.000006164 0.000001251 13 8 0.000002332 -0.000001904 -0.000006280 14 6 -0.000021369 -0.000001781 0.000025175 15 1 0.000014145 -0.000005423 -0.000012648 16 1 0.000012687 -0.000001206 -0.000000667 17 6 0.000000837 -0.000001908 -0.000004816 18 1 -0.000002256 -0.000000483 0.000003139 19 1 -0.000001459 0.000006219 -0.000000663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025175 RMS 0.000006081 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014350 RMS 0.000003612 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 --- 0.00040 0.00379 0.00838 0.01149 0.01232 Eigenvalues --- 0.01782 0.02015 0.02329 0.02665 0.02777 Eigenvalues --- 0.02962 0.03074 0.04131 0.04466 0.04779 Eigenvalues --- 0.05339 0.05829 0.08903 0.09103 0.09287 Eigenvalues --- 0.10351 0.10921 0.11148 0.11207 0.11358 Eigenvalues --- 0.14256 0.15120 0.15696 0.15878 0.16090 Eigenvalues --- 0.16705 0.19237 0.20657 0.24217 0.24997 Eigenvalues --- 0.25297 0.25436 0.26346 0.26495 0.27402 Eigenvalues --- 0.28013 0.28144 0.35870 0.37693 0.40822 Eigenvalues --- 0.48213 0.49705 0.52451 0.53119 0.53995 Eigenvalues --- 0.68856 Angle between quadratic step and forces= 77.27 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033357 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65459 0.00000 0.00000 0.00000 0.00000 2.65458 R2 2.66246 0.00000 0.00000 0.00002 0.00002 2.66248 R3 2.81649 0.00000 0.00000 0.00003 0.00003 2.81652 R4 2.65768 0.00000 0.00000 0.00000 0.00000 2.65769 R5 2.84450 0.00001 0.00000 0.00000 0.00000 2.84451 R6 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R7 2.63290 0.00000 0.00000 -0.00001 -0.00001 2.63290 R8 2.63333 0.00000 0.00000 -0.00001 -0.00001 2.63332 R9 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R10 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R11 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R12 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R13 3.18849 0.00000 0.00000 -0.00001 -0.00001 3.18848 R14 2.76653 -0.00001 0.00000 0.00000 0.00000 2.76654 R15 3.44496 0.00000 0.00000 -0.00006 -0.00006 3.44490 R16 2.69689 0.00001 0.00000 0.00002 0.00002 2.69690 R17 2.09673 0.00001 0.00000 0.00006 0.00006 2.09679 R18 2.09406 0.00001 0.00000 0.00003 0.00003 2.09409 R19 2.09964 0.00000 0.00000 -0.00001 -0.00001 2.09963 R20 2.10122 0.00000 0.00000 0.00001 0.00001 2.10124 A1 2.08046 0.00000 0.00000 -0.00001 -0.00001 2.08045 A2 2.14538 0.00001 0.00000 0.00010 0.00010 2.14548 A3 2.05717 -0.00001 0.00000 -0.00009 -0.00009 2.05707 A4 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A5 2.16009 0.00000 0.00000 -0.00003 -0.00003 2.16006 A6 2.03647 0.00001 0.00000 0.00003 0.00003 2.03651 A7 2.08774 0.00000 0.00000 0.00000 0.00000 2.08774 A8 2.10867 0.00000 0.00000 0.00001 0.00001 2.10868 A9 2.08677 0.00000 0.00000 -0.00001 -0.00001 2.08676 A10 2.10882 0.00000 0.00000 0.00001 0.00001 2.10883 A11 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A12 2.08584 0.00000 0.00000 -0.00001 -0.00001 2.08584 A13 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A14 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A15 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A16 2.09271 0.00000 0.00000 -0.00001 -0.00001 2.09271 A17 2.09568 0.00000 0.00000 0.00000 0.00000 2.09569 A18 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A19 1.91647 0.00000 0.00000 -0.00008 -0.00008 1.91639 A20 1.69646 0.00001 0.00000 0.00013 0.00013 1.69659 A21 1.87775 0.00000 0.00000 -0.00007 -0.00007 1.87767 A22 2.05607 0.00000 0.00000 -0.00005 -0.00005 2.05603 A23 1.98420 -0.00001 0.00000 0.00005 0.00005 1.98425 A24 1.93654 0.00000 0.00000 -0.00009 -0.00009 1.93645 A25 1.87489 0.00001 0.00000 0.00014 0.00014 1.87503 A26 1.85359 -0.00001 0.00000 -0.00007 -0.00007 1.85352 A27 2.00164 0.00000 0.00000 -0.00006 -0.00006 2.00158 A28 1.95179 0.00000 0.00000 0.00004 0.00004 1.95183 A29 1.92874 0.00000 0.00000 0.00001 0.00001 1.92875 A30 1.78358 0.00000 0.00000 -0.00002 -0.00002 1.78357 A31 1.88227 0.00000 0.00000 0.00007 0.00007 1.88234 A32 1.90901 0.00000 0.00000 -0.00005 -0.00005 1.90897 A33 3.79013 0.00000 0.00000 -0.00016 -0.00016 3.78996 A34 3.72848 0.00000 0.00000 0.00007 0.00007 3.72855 A35 4.20474 0.00001 0.00000 0.00025 0.00025 4.20499 A36 4.25748 -0.00001 0.00000 -0.00015 -0.00015 4.25733 D1 -0.00159 0.00000 0.00000 -0.00005 -0.00005 -0.00164 D2 -3.11323 0.00000 0.00000 -0.00017 -0.00017 -3.11340 D3 -3.12238 0.00000 0.00000 -0.00002 -0.00002 -3.12240 D4 0.04916 0.00000 0.00000 -0.00014 -0.00014 0.04902 D5 3.13864 0.00000 0.00000 0.00004 0.00004 3.13867 D6 0.00009 0.00000 0.00000 0.00005 0.00005 0.00014 D7 -0.02271 0.00000 0.00000 0.00001 0.00001 -0.02270 D8 3.12193 0.00000 0.00000 0.00002 0.00002 3.12195 D9 -0.40522 0.00000 0.00000 0.00059 0.00059 -0.40462 D10 -2.54769 0.00000 0.00000 0.00049 0.00049 -2.54719 D11 2.75692 0.00001 0.00000 0.00062 0.00062 2.75754 D12 0.61445 0.00000 0.00000 0.00052 0.00052 0.61497 D13 0.00328 0.00000 0.00000 0.00002 0.00002 0.00330 D14 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D15 3.11701 0.00000 0.00000 0.00013 0.00013 3.11714 D16 -0.02234 0.00000 0.00000 0.00012 0.00012 -0.02222 D17 -0.23447 0.00000 0.00000 -0.00037 -0.00037 -0.23483 D18 -2.25474 0.00000 0.00000 -0.00033 -0.00033 -2.25507 D19 1.89733 0.00000 0.00000 -0.00031 -0.00031 1.89702 D20 2.93629 0.00000 0.00000 -0.00048 -0.00048 2.93581 D21 0.91602 0.00000 0.00000 -0.00045 -0.00045 0.91557 D22 -1.21510 0.00000 0.00000 -0.00043 -0.00043 -1.21553 D23 -0.00022 0.00000 0.00000 -0.00002 -0.00002 -0.00024 D24 3.13925 0.00000 0.00000 -0.00001 -0.00001 3.13924 D25 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D26 0.00069 0.00000 0.00000 0.00000 0.00000 0.00070 D27 -0.00342 0.00000 0.00000 0.00001 0.00001 -0.00340 D28 3.14085 0.00000 0.00000 0.00000 0.00000 3.14086 D29 3.13593 0.00000 0.00000 0.00003 0.00003 3.13596 D30 -0.00299 0.00000 0.00000 0.00002 0.00002 -0.00297 D31 0.00187 0.00000 0.00000 -0.00001 -0.00001 0.00185 D32 -3.13760 0.00000 0.00000 -0.00002 -0.00002 -3.13762 D33 3.14079 0.00000 0.00000 0.00000 0.00000 3.14078 D34 0.00132 0.00000 0.00000 -0.00001 -0.00001 0.00131 D35 0.88436 0.00000 0.00000 -0.00001 -0.00001 0.88435 D36 -1.06458 0.00000 0.00000 0.00004 0.00004 -1.06454 D37 0.79697 0.00000 0.00000 -0.00050 -0.00050 0.79647 D38 -1.32348 0.00000 0.00000 -0.00047 -0.00047 -1.32394 D39 -1.18350 0.00000 0.00000 -0.00045 -0.00045 -1.18395 D40 2.97924 0.00000 0.00000 -0.00041 -0.00041 2.97883 D41 0.84722 0.00000 0.00000 0.00034 0.00034 0.84757 D42 2.96252 0.00000 0.00000 0.00035 0.00035 2.96287 D43 -1.30960 0.00000 0.00000 0.00031 0.00031 -1.30928 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001245 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-7.626404D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4047 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4089 -DE/DX = 0.0 ! ! R3 R(1,14) 1.4904 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4064 -DE/DX = 0.0 ! ! R5 R(2,17) 1.5052 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0888 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3933 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0898 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4 -DE/DX = 0.0 ! ! R11 R(6,9) 1.0883 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0888 -DE/DX = 0.0 ! ! R13 R(11,12) 1.6873 -DE/DX = 0.0 ! ! R14 R(11,13) 1.464 -DE/DX = 0.0 ! ! R15 R(11,14) 1.823 -DE/DX = 0.0 ! ! R16 R(12,17) 1.4271 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1095 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1081 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1111 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1119 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.2014 -DE/DX = 0.0 ! ! A2 A(2,1,14) 122.9213 -DE/DX = 0.0 ! ! A3 A(4,1,14) 117.8671 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.534 -DE/DX = 0.0 ! ! A5 A(1,2,17) 123.7639 -DE/DX = 0.0 ! ! A6 A(5,2,17) 116.6813 -DE/DX = 0.0 ! ! A7 A(1,4,3) 119.6189 -DE/DX = 0.0 ! ! A8 A(1,4,7) 120.8176 -DE/DX = 0.0 ! ! A9 A(3,4,7) 119.5633 -DE/DX = 0.0 ! ! A10 A(2,5,6) 120.8264 -DE/DX = 0.0 ! ! A11 A(2,5,8) 119.6636 -DE/DX = 0.0 ! ! A12 A(6,5,8) 119.5099 -DE/DX = 0.0 ! ! A13 A(5,6,7) 119.7168 -DE/DX = 0.0 ! ! A14 A(5,6,9) 120.1672 -DE/DX = 0.0 ! ! A15 A(7,6,9) 120.1159 -DE/DX = 0.0 ! ! A16 A(4,7,6) 119.9036 -DE/DX = 0.0 ! ! A17 A(4,7,10) 120.0739 -DE/DX = 0.0 ! ! A18 A(6,7,10) 120.0224 -DE/DX = 0.0 ! ! A19 A(12,11,13) 109.8055 -DE/DX = 0.0 ! ! A20 A(12,11,14) 97.1999 -DE/DX = 0.0 ! ! A21 A(13,11,14) 107.5869 -DE/DX = 0.0 ! ! A22 A(11,12,17) 117.8044 -DE/DX = 0.0 ! ! A23 A(1,14,11) 113.6863 -DE/DX = 0.0 ! ! A24 A(1,14,16) 110.9554 -DE/DX = 0.0 ! ! A25 A(11,14,15) 107.4233 -DE/DX = 0.0 ! ! A26 A(15,14,16) 106.2028 -DE/DX = 0.0 ! ! A27 A(2,17,12) 114.6853 -DE/DX = 0.0 ! ! A28 A(2,17,18) 111.8295 -DE/DX = 0.0 ! ! A29 A(2,17,19) 110.5085 -DE/DX = 0.0 ! ! A30 A(12,17,18) 102.1917 -DE/DX = 0.0 ! ! A31 A(12,17,19) 107.846 -DE/DX = 0.0 ! ! A32 A(18,17,19) 109.3785 -DE/DX = 0.0 ! ! A33 L(1,14,15,16,-1) 217.1582 -DE/DX = 0.0 ! ! A34 L(11,14,16,15,-1) 213.6261 -DE/DX = 0.0 ! ! A35 L(1,14,15,16,-2) 240.9139 -DE/DX = 0.0 ! ! A36 L(11,14,16,15,-2) 243.9357 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -0.091 -DE/DX = 0.0 ! ! D2 D(4,1,2,17) -178.3749 -DE/DX = 0.0 ! ! D3 D(14,1,2,5) -178.8992 -DE/DX = 0.0 ! ! D4 D(14,1,2,17) 2.8169 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 179.8306 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) 0.0049 -DE/DX = 0.0 ! ! D7 D(14,1,4,3) -1.301 -DE/DX = 0.0 ! ! D8 D(14,1,4,7) 178.8733 -DE/DX = 0.0 ! ! D9 D(2,1,14,11) -23.2172 -DE/DX = 0.0 ! ! D10 D(2,1,14,16) -145.9716 -DE/DX = 0.0 ! ! D11 D(4,1,14,11) 157.9596 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) 35.2052 -DE/DX = 0.0 ! ! D13 D(1,2,5,6) 0.1879 -DE/DX = 0.0 ! ! D14 D(1,2,5,8) -179.6832 -DE/DX = 0.0 ! ! D15 D(17,2,5,6) 178.5913 -DE/DX = 0.0 ! ! D16 D(17,2,5,8) -1.2798 -DE/DX = 0.0 ! ! D17 D(1,2,17,12) -13.434 -DE/DX = 0.0 ! ! D18 D(1,2,17,18) -129.187 -DE/DX = 0.0 ! ! D19 D(1,2,17,19) 108.709 -DE/DX = 0.0 ! ! D20 D(5,2,17,12) 168.2371 -DE/DX = 0.0 ! ! D21 D(5,2,17,18) 52.4841 -DE/DX = 0.0 ! ! D22 D(5,2,17,19) -69.62 -DE/DX = 0.0 ! ! D23 D(1,4,7,6) -0.0125 -DE/DX = 0.0 ! ! D24 D(1,4,7,10) 179.8655 -DE/DX = 0.0 ! ! D25 D(3,4,7,6) -179.8383 -DE/DX = 0.0 ! ! D26 D(3,4,7,10) 0.0398 -DE/DX = 0.0 ! ! D27 D(2,5,6,7) -0.1958 -DE/DX = 0.0 ! ! D28 D(2,5,6,9) 179.9576 -DE/DX = 0.0 ! ! D29 D(8,5,6,7) 179.6755 -DE/DX = 0.0 ! ! D30 D(8,5,6,9) -0.1711 -DE/DX = 0.0 ! ! D31 D(5,6,7,4) 0.1071 -DE/DX = 0.0 ! ! D32 D(5,6,7,10) -179.771 -DE/DX = 0.0 ! ! D33 D(9,6,7,4) 179.9538 -DE/DX = 0.0 ! ! D34 D(9,6,7,10) 0.0757 -DE/DX = 0.0 ! ! D35 D(13,11,12,17) 50.6702 -DE/DX = 0.0 ! ! D36 D(14,11,12,17) -60.9958 -DE/DX = 0.0 ! ! D37 D(12,11,14,1) 45.663 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) -75.8296 -DE/DX = 0.0 ! ! D39 D(13,11,14,1) -67.8096 -DE/DX = 0.0 ! ! D40 D(13,11,14,15) 170.6979 -DE/DX = 0.0 ! ! D41 D(11,12,17,2) 48.5423 -DE/DX = 0.0 ! ! D42 D(11,12,17,18) 169.7401 -DE/DX = 0.0 ! ! 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KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN 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 Wed Feb 21 10:18:37 2018.