Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7800. 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 15-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Cheletropic\inital_pro ducts_chele.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -8.19278 0.10925 0.03922 C -6.79762 0.10925 0.03922 C -6.10008 1.317 0.03922 C -6.79773 2.52551 0.03803 C -8.19256 2.52543 0.03755 C -8.89016 1.31722 0.03854 H -8.74254 -0.84307 0.03967 H -6.24753 3.47765 0.03797 H -8.74268 3.47771 0.03659 H -9.98976 1.31741 0.03836 C -4.53765 1.44956 0.07148 H -4.1804 1.46197 -0.93704 H -4.18134 2.31698 0.58678 C -6.09943 -1.28106 0.06364 H -5.44793 -1.31814 -0.78434 H -6.79398 -2.09358 0.01561 S -4.75898 -0.2223 -0.36044 O -4.10169 -0.60191 0.86327 O -3.70364 -0.81908 -1.17389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,14) 1.556 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,11) 1.5684 estimate D2E/DX2 ! ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! ! R9 R(4,8) 1.0997 estimate D2E/DX2 ! ! R10 R(5,6) 1.3951 estimate D2E/DX2 ! ! R11 R(5,9) 1.0998 estimate D2E/DX2 ! ! R12 R(6,10) 1.0996 estimate D2E/DX2 ! ! R13 R(11,12) 1.07 estimate D2E/DX2 ! ! R14 R(11,13) 1.07 estimate D2E/DX2 ! ! R15 R(11,17) 1.7409 estimate D2E/DX2 ! ! R16 R(14,15) 1.07 estimate D2E/DX2 ! ! R17 R(14,16) 1.07 estimate D2E/DX2 ! ! R18 R(14,17) 1.76 estimate D2E/DX2 ! ! R19 R(17,18) 1.44 estimate D2E/DX2 ! ! R20 R(17,19) 1.46 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,14) 116.6616 estimate D2E/DX2 ! ! A6 A(3,2,14) 123.3216 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,11) 124.8497 estimate D2E/DX2 ! ! A9 A(4,3,11) 115.1431 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A11 A(3,4,8) 119.9811 estimate D2E/DX2 ! ! A12 A(5,4,8) 120.0249 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A14 A(4,5,9) 120.0113 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.984 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.008 estimate D2E/DX2 ! ! A18 A(5,6,10) 119.992 estimate D2E/DX2 ! ! A19 A(3,11,12) 108.3128 estimate D2E/DX2 ! ! A20 A(3,11,13) 114.2148 estimate D2E/DX2 ! ! A21 A(3,11,17) 77.7059 estimate D2E/DX2 ! ! A22 A(12,11,13) 109.4713 estimate D2E/DX2 ! ! A23 A(12,11,17) 79.6152 estimate D2E/DX2 ! ! A24 A(13,11,17) 160.1106 estimate D2E/DX2 ! ! A25 A(2,14,15) 106.9625 estimate D2E/DX2 ! ! A26 A(2,14,16) 112.7396 estimate D2E/DX2 ! ! A27 A(2,14,17) 78.4896 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A29 A(15,14,17) 50.6661 estimate D2E/DX2 ! ! A30 A(16,14,17) 160.1133 estimate D2E/DX2 ! ! A31 A(11,17,14) 127.9347 estimate D2E/DX2 ! ! A32 A(11,17,18) 89.1002 estimate D2E/DX2 ! ! A33 A(11,17,19) 116.0326 estimate D2E/DX2 ! ! A34 A(14,17,18) 89.1002 estimate D2E/DX2 ! ! A35 A(14,17,19) 116.0326 estimate D2E/DX2 ! ! A36 A(18,17,19) 92.0505 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,14) 179.0261 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(7,1,2,14) -0.9791 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.9892 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9798 estimate D2E/DX2 ! ! D8 D(7,1,6,10) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,11) 178.5638 estimate D2E/DX2 ! ! D11 D(14,2,3,4) -178.9807 estimate D2E/DX2 ! ! D12 D(14,2,3,11) -0.36 estimate D2E/DX2 ! ! D13 D(1,2,14,15) 123.9973 estimate D2E/DX2 ! ! D14 D(1,2,14,16) 3.6193 estimate D2E/DX2 ! ! D15 D(1,2,14,17) 166.4036 estimate D2E/DX2 ! ! D16 D(3,2,14,15) -57.0454 estimate D2E/DX2 ! ! D17 D(3,2,14,16) -177.4235 estimate D2E/DX2 ! ! D18 D(3,2,14,17) -14.6391 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D20 D(2,3,4,8) -179.9964 estimate D2E/DX2 ! ! D21 D(11,3,4,5) -178.7155 estimate D2E/DX2 ! ! D22 D(11,3,4,8) 1.254 estimate D2E/DX2 ! ! D23 D(2,3,11,12) 89.8151 estimate D2E/DX2 ! ! D24 D(2,3,11,13) -147.9201 estimate D2E/DX2 ! ! D25 D(2,3,11,17) 15.2686 estimate D2E/DX2 ! ! D26 D(4,3,11,12) -91.5046 estimate D2E/DX2 ! ! D27 D(4,3,11,13) 30.7603 estimate D2E/DX2 ! ! D28 D(4,3,11,17) -166.0511 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D30 D(3,4,5,9) -179.9995 estimate D2E/DX2 ! ! D31 D(8,4,5,6) -179.9563 estimate D2E/DX2 ! ! D32 D(8,4,5,9) 0.0311 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D34 D(4,5,6,10) 179.9881 estimate D2E/DX2 ! ! D35 D(9,5,6,1) 179.975 estimate D2E/DX2 ! ! D36 D(9,5,6,10) 0.0007 estimate D2E/DX2 ! ! D37 D(3,11,17,14) -29.0437 estimate D2E/DX2 ! ! D38 D(3,11,17,18) -117.201 estimate D2E/DX2 ! ! D39 D(3,11,17,19) 150.9563 estimate D2E/DX2 ! ! D40 D(12,11,17,14) -140.5664 estimate D2E/DX2 ! ! D41 D(12,11,17,18) 131.2762 estimate D2E/DX2 ! ! D42 D(12,11,17,19) 39.4336 estimate D2E/DX2 ! ! D43 D(13,11,17,14) 100.1209 estimate D2E/DX2 ! ! D44 D(13,11,17,18) 11.9635 estimate D2E/DX2 ! ! D45 D(13,11,17,19) -79.8791 estimate D2E/DX2 ! ! D46 D(2,14,17,11) 29.2219 estimate D2E/DX2 ! ! D47 D(2,14,17,18) 117.3793 estimate D2E/DX2 ! ! D48 D(2,14,17,19) -150.7781 estimate D2E/DX2 ! ! D49 D(15,14,17,11) 152.7135 estimate D2E/DX2 ! ! D50 D(15,14,17,18) -119.1291 estimate D2E/DX2 ! ! D51 D(15,14,17,19) -27.2865 estimate D2E/DX2 ! ! D52 D(16,14,17,11) 155.8568 estimate D2E/DX2 ! ! D53 D(16,14,17,18) -115.9858 estimate D2E/DX2 ! ! D54 D(16,14,17,19) -24.1432 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.192778 0.109246 0.039225 2 6 0 -6.797618 0.109246 0.039225 3 6 0 -6.100080 1.316997 0.039225 4 6 0 -6.797734 2.525506 0.038026 5 6 0 -8.192559 2.525428 0.037547 6 6 0 -8.890160 1.317222 0.038543 7 1 0 -8.742537 -0.843071 0.039675 8 1 0 -6.247534 3.477649 0.037967 9 1 0 -8.742681 3.477709 0.036594 10 1 0 -9.989764 1.317405 0.038363 11 6 0 -4.537649 1.449559 0.071484 12 1 0 -4.180402 1.461974 -0.937040 13 1 0 -4.181343 2.316975 0.586785 14 6 0 -6.099428 -1.281055 0.063643 15 1 0 -5.447934 -1.318140 -0.784342 16 1 0 -6.793981 -2.093576 0.015609 17 16 0 -4.758981 -0.222303 -0.360436 18 8 0 -4.101689 -0.601914 0.863273 19 8 0 -3.703642 -0.819083 -1.173893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 3.889745 3.413024 2.165678 1.099680 2.165606 9 H 3.413055 3.889707 3.413506 2.165528 1.099761 10 H 2.165365 3.413128 3.889684 3.412999 2.165471 11 C 3.893257 2.627725 1.568377 2.503352 3.810121 12 H 4.345357 3.103673 2.158536 2.988692 4.263585 13 H 4.611454 3.466812 2.231890 2.681441 4.054007 14 C 2.513096 1.555958 2.598168 3.870168 4.344099 15 H 3.201541 2.130104 2.836813 4.155944 4.793901 16 H 2.609524 2.202952 3.480527 4.619138 4.826148 17 S 3.472840 2.103734 2.080318 3.444669 4.415640 18 O 4.233416 2.907376 2.890475 4.210754 5.215104 19 O 4.741919 3.450528 3.431823 4.714704 5.727453 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.413344 4.989355 0.000000 9 H 2.165516 4.320781 2.495147 0.000000 10 H 1.099604 2.494641 4.320988 2.494420 0.000000 11 C 4.354647 4.789389 2.652920 4.668716 5.453817 12 H 4.811916 5.203872 3.047396 5.081884 5.892453 13 H 4.844898 5.575815 2.432594 4.738758 5.919263 14 C 3.813117 2.679259 4.761078 5.443653 4.678392 15 H 4.412618 3.429156 4.931039 5.876178 5.315183 16 H 4.003503 2.315429 5.598004 5.902295 4.674221 17 S 4.426733 4.051440 4.008012 5.451384 5.467251 18 O 5.224243 4.719528 4.682800 6.234223 6.247695 19 O 5.738796 5.183029 5.138278 6.731985 6.749036 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 3.145707 3.494030 4.110785 0.000000 15 H 3.036645 3.059247 4.086356 1.070000 0.000000 16 H 4.200947 4.514452 5.158011 1.070000 1.747303 17 S 1.740880 1.871902 2.771069 1.760000 1.362062 18 O 2.241769 2.739883 2.933037 2.256458 2.244992 19 O 2.719056 2.342354 3.628091 2.735819 1.855630 16 17 18 19 16 H 0.000000 17 S 2.790036 0.000000 18 O 3.192495 1.440000 0.000000 19 O 3.548161 1.460000 2.087019 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 1.754245 1.395247 0.005943 2 6 0 0.540836 0.711522 0.087370 3 6 0 0.523681 -0.683017 0.073620 4 6 0 1.720245 -1.394463 -0.022788 5 6 0 2.933290 -0.710829 -0.104669 6 6 0 2.950350 0.684127 -0.089909 7 1 0 1.767584 2.494718 0.017249 8 1 0 1.706466 -2.494003 -0.033669 9 1 0 3.876493 -1.271246 -0.180667 10 1 0 3.906782 1.222851 -0.154273 11 6 0 -0.768151 -1.564605 0.191003 12 1 0 -1.146389 -1.739680 -0.794483 13 1 0 -0.617046 -2.500804 0.686582 14 6 0 -0.743235 1.580910 0.215163 15 1 0 -1.389836 1.303056 -0.590817 16 1 0 -0.539266 2.630012 0.163362 17 16 0 -1.423218 0.005722 -0.177270 18 8 0 -2.090881 0.001348 1.098586 19 8 0 -2.691726 0.017426 -0.900008 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5354405 0.8051889 0.6697351 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.315041994821 2.636634866085 0.011231478551 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 1.022031205474 1.344582194061 0.165105181233 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.989613136929 -1.290714174005 0.139122211842 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 3.250792291434 -2.635152438042 -0.043062191165 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 5.543114496074 -1.343271820171 -0.197795013323 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.575353760266 1.292812134492 -0.169903179587 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 3.340250355713 4.714334458977 0.032595106508 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 3.224752545999 -4.712981769337 -0.063625483269 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 7.325509495875 -2.402306068040 -0.341410580064 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 7.382748401019 2.310853682250 -0.291534510072 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 C11 Shell 11 SP 6 bf 29 - 32 -1.451594655409 -2.956674523407 0.360943991653 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 -2.166361453588 -3.287519587984 -1.501356223977 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 -1.166048165837 -4.725835045973 1.297451576713 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 -1.404510965486 2.987487665033 0.406598847817 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -2.626409564702 2.462418529558 -1.116483019889 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -1.019065522142 4.970001591193 0.308708570782 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 -2.689492508758 0.010812114809 -0.334991030830 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 -3.951192766650 0.002547665959 2.076026226410 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -5.086625175453 0.032929452557 -1.700768339607 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.0991702071 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) = 0.383581102956 A.U. after 34 cycles NFock= 33 Conv=0.91D-08 -V/T= 1.0111 ********************************************************************** 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 -- -1.28705 -1.14875 -1.06529 -1.05208 -0.97415 Alpha occ. eigenvalues -- -0.96371 -0.90395 -0.83175 -0.79108 -0.71349 Alpha occ. eigenvalues -- -0.67055 -0.62674 -0.60661 -0.60391 -0.57950 Alpha occ. eigenvalues -- -0.56416 -0.55631 -0.52034 -0.50612 -0.49689 Alpha occ. eigenvalues -- -0.48517 -0.48146 -0.44841 -0.42065 -0.41234 Alpha occ. eigenvalues -- -0.39792 -0.37003 -0.34076 -0.31942 Alpha virt. eigenvalues -- -0.08056 -0.04164 -0.02750 0.04781 0.05520 Alpha virt. eigenvalues -- 0.07566 0.08173 0.10063 0.11441 0.13425 Alpha virt. eigenvalues -- 0.13524 0.13874 0.14262 0.14637 0.15573 Alpha virt. eigenvalues -- 0.15993 0.16309 0.17532 0.18383 0.18869 Alpha virt. eigenvalues -- 0.19096 0.19926 0.22092 0.31543 0.31865 Alpha virt. eigenvalues -- 0.32241 0.34218 0.36250 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.28705 -1.14875 -1.06529 -1.05208 -0.97415 1 1 C 1S 0.05704 0.31655 0.26760 0.15651 0.12283 2 1PX -0.04421 -0.00854 0.07554 -0.12695 0.10948 3 1PY -0.02561 -0.13070 -0.05222 0.01839 -0.00814 4 1PZ -0.00135 -0.00439 -0.00889 0.00422 -0.00294 5 2 C 1S 0.25251 0.34298 -0.01203 0.32650 -0.09693 6 1PX -0.11301 0.11662 0.12612 -0.08577 0.04245 7 1PY -0.04809 -0.08874 0.13713 0.12187 0.04598 8 1PZ -0.01727 -0.01585 -0.00775 -0.01272 0.02805 9 3 C 1S 0.22883 0.37341 -0.28201 -0.11764 -0.16922 10 1PX -0.09730 0.10888 0.16616 -0.04925 -0.06867 11 1PY 0.06604 0.06345 0.05766 0.20467 0.01001 12 1PZ -0.01288 -0.01586 0.00295 0.00892 0.03259 13 4 C 1S 0.04973 0.34082 0.01696 -0.30002 -0.16853 14 1PX -0.03696 -0.01540 0.15263 -0.00868 0.06734 15 1PY 0.02629 0.12886 0.04847 -0.01931 -0.00134 16 1PZ -0.00038 -0.00093 -0.00856 0.00334 0.00224 17 5 C 1S 0.01679 0.31169 0.26565 -0.24311 0.06698 18 1PX -0.01702 -0.11424 -0.01174 0.06040 0.06329 19 1PY 0.00571 0.05961 0.09344 0.02196 0.10628 20 1PZ 0.00064 0.00723 0.00123 -0.00289 -0.00223 21 6 C 1S 0.01743 0.30886 0.34637 -0.09185 0.24164 22 1PX -0.01810 -0.11078 -0.06072 -0.02937 -0.00409 23 1PY -0.00473 -0.06022 -0.03311 0.09031 0.01695 24 1PZ 0.00041 0.00551 0.00226 0.00261 0.00082 25 7 H 1S 0.01806 0.08475 0.09597 0.08054 0.05051 26 8 H 1S 0.01457 0.09720 -0.01901 -0.12749 -0.07494 27 9 H 1S 0.00131 0.08396 0.09159 -0.09005 0.03039 28 10 H 1S 0.00143 0.08355 0.12287 -0.03195 0.11024 29 11 C 1S 0.22196 0.08017 -0.37464 -0.27017 0.03573 30 1PX -0.01203 0.08177 -0.06880 0.00303 -0.08069 31 1PY 0.12578 0.01969 -0.07206 -0.00602 0.04221 32 1PZ -0.04335 -0.00606 0.04741 0.05215 0.04184 33 12 H 1S 0.12601 0.01994 -0.17221 -0.16603 -0.00637 34 13 H 1S 0.04929 0.03453 -0.13470 -0.11213 0.00317 35 14 C 1S 0.29471 0.00828 0.06274 0.37215 -0.08210 36 1PX -0.03448 0.08634 -0.03576 0.06875 -0.02386 37 1PY -0.14761 -0.01119 0.02878 -0.06751 -0.01819 38 1PZ -0.07405 0.01055 -0.03412 -0.07005 0.06918 39 15 H 1S 0.27814 -0.06127 0.10312 0.19491 -0.10085 40 16 H 1S 0.07338 0.00945 0.04081 0.14745 -0.04402 41 17 S 1S 0.61107 -0.15567 0.02123 -0.08742 0.06873 42 1PX -0.00333 0.19733 -0.25875 0.19645 -0.02391 43 1PY 0.06027 -0.03607 0.16444 0.23654 -0.06926 44 1PZ 0.02853 0.02221 -0.10500 0.02954 0.37771 45 1D 0 -0.00579 -0.01273 0.01084 -0.01402 0.05633 46 1D+1 0.00639 -0.00999 0.02751 -0.01549 -0.08692 47 1D-1 -0.00557 0.00148 -0.00048 -0.00065 0.00047 48 1D+2 0.00721 -0.01199 0.02616 -0.02774 -0.01333 49 1D-2 0.00263 -0.00289 0.01737 0.02564 -0.00324 50 18 O 1S 0.21748 -0.12405 0.02537 -0.10880 0.60120 51 1PX 0.10055 -0.01055 -0.04419 0.00588 0.13286 52 1PY 0.01212 -0.00802 0.03956 0.05711 -0.02035 53 1PZ -0.17576 0.08674 -0.03716 0.06747 -0.18331 54 19 O 1S 0.22922 -0.25763 0.39625 -0.31309 -0.40406 55 1PX 0.17463 -0.11046 0.12380 -0.09880 -0.11940 56 1PY 0.01702 -0.00831 0.03846 0.06001 -0.02170 57 1PZ 0.09496 -0.07111 0.06857 -0.06684 0.02982 6 7 8 9 10 O O O O O Eigenvalues -- -0.96371 -0.90395 -0.83175 -0.79108 -0.71349 1 1 C 1S 0.39204 0.15150 0.29045 -0.04136 -0.16118 2 1PX 0.04058 -0.18069 -0.00294 0.33766 -0.10966 3 1PY -0.01321 -0.02486 0.16947 -0.00880 -0.04365 4 1PZ -0.00700 0.01733 -0.00149 -0.02572 0.03008 5 2 C 1S 0.12065 0.22149 -0.16597 -0.26404 0.12020 6 1PX 0.16698 0.19029 0.07443 -0.05522 -0.07815 7 1PY 0.04089 -0.05081 0.34281 -0.19379 0.05874 8 1PZ -0.01179 0.01144 0.00278 -0.00356 0.06026 9 3 C 1S -0.00094 0.18785 -0.18403 0.25303 0.13540 10 1PX -0.15837 0.21095 0.07518 0.11119 0.00458 11 1PY 0.05471 0.07240 -0.34167 -0.16936 -0.07850 12 1PZ -0.00314 0.01202 0.00188 -0.00691 0.07355 13 4 C 1S -0.37233 0.17774 0.27467 0.07798 -0.10874 14 1PX -0.11635 -0.13886 -0.01138 -0.33663 -0.17717 15 1PY -0.00829 0.02906 -0.17507 0.00921 0.04369 16 1PZ 0.00813 0.01554 -0.00131 0.02505 0.04258 17 5 C 1S -0.30173 -0.27608 -0.09901 -0.31724 0.02036 18 1PX 0.07988 -0.15175 -0.10296 -0.06128 0.14969 19 1PY 0.15648 -0.13316 -0.16119 0.18470 0.18126 20 1PZ -0.00336 0.01251 0.00661 0.00811 0.00242 21 6 C 1S 0.18611 -0.32257 -0.08343 0.27319 0.08843 22 1PX -0.09785 -0.14285 -0.10261 0.01935 0.17869 23 1PY 0.18954 0.10477 0.17342 0.21265 -0.14003 24 1PZ 0.00804 0.01470 0.00960 -0.00079 -0.00547 25 7 H 1S 0.16679 0.05048 0.22852 -0.02321 -0.09336 26 8 H 1S -0.15951 0.06115 0.22675 0.03090 -0.06840 27 9 H 1S -0.13958 -0.15767 -0.04673 -0.22748 0.03174 28 10 H 1S 0.08617 -0.18410 -0.03853 0.19260 0.09530 29 11 C 1S 0.25168 -0.23356 0.22409 -0.13275 0.16273 30 1PX -0.03942 0.03186 0.00272 0.17608 0.15811 31 1PY 0.01215 0.01033 -0.16871 0.02310 -0.23771 32 1PZ -0.07037 0.07197 -0.01429 0.05817 0.13387 33 12 H 1S 0.17165 -0.15708 0.13633 -0.14494 -0.01112 34 13 H 1S 0.08824 -0.09000 0.18212 -0.04664 0.23726 35 14 C 1S -0.19856 -0.17467 0.23007 0.01992 0.25126 36 1PX 0.08643 0.06191 -0.01063 -0.20903 0.13330 37 1PY 0.04567 0.01082 0.13044 -0.02577 0.17738 38 1PZ 0.04106 0.07231 -0.04544 -0.05641 0.04435 39 15 H 1S -0.16119 -0.15836 0.13104 0.15793 -0.02060 40 16 H 1S -0.05801 -0.06614 0.18234 -0.02575 0.23178 41 17 S 1S 0.00389 -0.07530 -0.04424 0.00899 -0.31889 42 1PX -0.02558 -0.19009 -0.04582 0.00721 -0.09312 43 1PY -0.21210 -0.01001 0.03351 0.18016 0.05314 44 1PZ -0.11870 0.13544 0.01279 -0.00858 0.12180 45 1D 0 -0.01515 0.04060 0.00011 0.00013 0.00565 46 1D+1 0.03313 -0.01756 -0.01558 -0.00366 -0.00172 47 1D-1 0.00102 0.00358 -0.00314 -0.00486 0.00130 48 1D+2 0.01728 0.04797 -0.04185 -0.00769 0.01846 49 1D-2 -0.01805 0.00317 0.00133 -0.00398 0.00685 50 18 O 1S -0.16124 0.35768 0.02526 -0.01326 0.25713 51 1PX -0.03995 0.01289 -0.01391 0.00038 -0.04646 52 1PY -0.06131 -0.00310 0.00868 0.07470 0.01554 53 1PZ 0.04224 -0.08738 -0.00284 -0.00187 0.08736 54 19 O 1S 0.21933 0.18508 -0.10182 -0.05823 0.34018 55 1PX 0.05696 -0.01502 -0.01744 0.00875 -0.20391 56 1PY -0.06340 -0.01084 0.01731 0.08692 0.02225 57 1PZ 0.00569 0.05381 -0.00154 -0.00051 -0.05427 11 12 13 14 15 O O O O O Eigenvalues -- -0.67055 -0.62674 -0.60661 -0.60391 -0.57950 1 1 C 1S 0.05348 -0.08031 0.14570 -0.10864 -0.00794 2 1PX 0.05905 -0.03446 -0.21588 -0.28728 -0.04408 3 1PY 0.29565 0.04824 0.23172 -0.14581 -0.08415 4 1PZ 0.01193 -0.00902 0.00348 -0.00620 0.15558 5 2 C 1S 0.06365 -0.07479 -0.11695 0.20829 -0.01541 6 1PX -0.23089 -0.02336 0.23579 0.09123 -0.04042 7 1PY 0.01599 0.09411 0.05167 0.17734 0.21454 8 1PZ 0.04589 -0.02467 -0.03234 -0.05671 0.25788 9 3 C 1S 0.08697 0.05923 0.21157 -0.10247 -0.05885 10 1PX -0.21252 0.09172 0.00291 0.21208 -0.07165 11 1PY -0.01258 -0.09234 -0.22668 -0.04430 -0.19951 12 1PZ 0.03725 -0.11252 -0.00650 -0.07150 0.30550 13 4 C 1S 0.09068 0.04918 -0.15359 0.09391 0.02778 14 1PX 0.02515 -0.11270 -0.24401 -0.23372 -0.01892 15 1PY -0.29520 0.13305 0.15092 -0.25232 -0.03149 16 1PZ 0.00396 -0.04286 0.02004 -0.01714 0.17699 17 5 C 1S 0.01458 -0.02771 0.15433 -0.12789 -0.00135 18 1PX 0.22298 -0.08101 0.34882 0.17863 -0.12041 19 1PY -0.21117 0.12887 0.02643 0.15253 0.21387 20 1PZ -0.01421 -0.01760 -0.02714 -0.02799 0.13422 21 6 C 1S 0.04913 0.03399 -0.15727 0.10934 0.04290 22 1PX 0.25697 0.07195 0.07352 0.33163 -0.10645 23 1PY 0.22594 -0.07352 -0.18790 -0.04807 -0.19599 24 1PZ -0.01072 -0.01853 -0.01188 -0.04149 0.12012 25 7 H 1S 0.21369 0.00523 0.22881 -0.16050 -0.06133 26 8 H 1S 0.23068 -0.07579 -0.18240 0.22839 0.03510 27 9 H 1S 0.19959 -0.10278 0.27434 -0.01250 -0.15585 28 10 H 1S 0.24088 0.03502 -0.09894 0.24066 -0.11633 29 11 C 1S -0.12186 -0.14690 -0.02156 -0.06429 0.02397 30 1PX 0.13535 -0.12017 0.22488 -0.12025 0.10242 31 1PY 0.24122 0.35371 0.09022 -0.15692 0.17405 32 1PZ 0.05209 -0.27727 0.04932 -0.08566 0.32885 33 12 H 1S -0.16478 0.09007 -0.11471 0.08903 -0.26087 34 13 H 1S -0.15081 -0.34915 -0.03254 0.02225 0.03777 35 14 C 1S -0.02172 0.20168 -0.11365 -0.09666 0.04231 36 1PX 0.17988 0.14457 -0.15530 0.11744 0.14165 37 1PY -0.07924 0.39787 0.07274 -0.14086 -0.07322 38 1PZ 0.08948 0.05280 -0.06377 -0.02196 0.16897 39 15 H 1S -0.16346 -0.08475 0.09002 -0.04701 -0.14135 40 16 H 1S -0.03036 0.35170 -0.02208 -0.12772 -0.00673 41 17 S 1S -0.00816 0.03178 0.05733 0.08824 0.14144 42 1PX 0.09058 -0.01909 -0.07282 -0.10554 0.00159 43 1PY 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0.00000 0.83385 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.74708 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.22107 42 1PX 0.00000 0.62810 43 1PY 0.00000 0.00000 0.62445 44 1PZ 0.00000 0.00000 0.00000 0.67540 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.11236 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.11405 47 1D-1 0.00000 0.05665 48 1D+2 0.00000 0.00000 0.05992 49 1D-2 0.00000 0.00000 0.00000 0.06420 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.85472 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.74013 52 1PY 0.00000 1.82727 53 1PZ 0.00000 0.00000 1.55005 54 19 O 1S 0.00000 0.00000 0.00000 1.88919 55 1PX 0.00000 0.00000 0.00000 0.00000 1.33631 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.85652 57 1PZ 0.00000 1.77975 Gross orbital populations: 1 1 1 C 1S 1.10626 2 1PX 0.95835 3 1PY 1.07579 4 1PZ 1.01520 5 2 C 1S 1.09995 6 1PX 1.00338 7 1PY 0.94107 8 1PZ 0.98637 9 3 C 1S 1.10085 10 1PX 1.02089 11 1PY 0.97520 12 1PZ 1.15516 13 4 C 1S 1.10642 14 1PX 0.94718 15 1PY 1.05694 16 1PZ 0.92968 17 5 C 1S 1.10961 18 1PX 1.05211 19 1PY 1.00724 20 1PZ 1.02417 21 6 C 1S 1.11159 22 1PX 1.04317 23 1PY 0.99209 24 1PZ 0.93457 25 7 H 1S 0.82897 26 8 H 1S 0.84379 27 9 H 1S 0.83488 28 10 H 1S 0.84267 29 11 C 1S 1.12391 30 1PX 1.07100 31 1PY 1.11074 32 1PZ 1.24232 33 12 H 1S 0.85034 34 13 H 1S 0.74907 35 14 C 1S 1.15133 36 1PX 0.99836 37 1PY 1.12986 38 1PZ 1.49844 39 15 H 1S 0.83385 40 16 H 1S 0.74708 41 17 S 1S 1.22107 42 1PX 0.62810 43 1PY 0.62445 44 1PZ 0.67540 45 1D 0 0.11236 46 1D+1 0.11405 47 1D-1 0.05665 48 1D+2 0.05992 49 1D-2 0.06420 50 18 O 1S 1.85472 51 1PX 1.74013 52 1PY 1.82727 53 1PZ 1.55005 54 19 O 1S 1.88919 55 1PX 1.33631 56 1PY 1.85652 57 1PZ 1.77975 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155598 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.030769 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.252095 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.040229 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.193120 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.081407 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.828968 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.843787 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.834880 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.842671 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.547975 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850339 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.749072 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.778000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.833852 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.747083 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.556202 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.972173 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.861780 Mulliken charges: 1 1 C -0.155598 2 C -0.030769 3 C -0.252095 4 C -0.040229 5 C -0.193120 6 C -0.081407 7 H 0.171032 8 H 0.156213 9 H 0.165120 10 H 0.157329 11 C -0.547975 12 H 0.149661 13 H 0.250928 14 C -0.778000 15 H 0.166148 16 H 0.252917 17 S 2.443798 18 O -0.972173 19 O -0.861780 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015434 2 C -0.030769 3 C -0.252095 4 C 0.115984 5 C -0.028000 6 C 0.075922 11 C -0.147386 14 C -0.358936 17 S 2.443798 18 O -0.972173 19 O -0.861780 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 9.2687 Y= -1.2767 Z= -6.2878 Tot= 11.2728 N-N= 3.500991702071D+02 E-N=-6.265316459469D+02 KE=-3.462234926497D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.287053 -1.142358 2 O -1.148748 -1.083291 3 O -1.065292 -0.986797 4 O -1.052084 -0.994744 5 O -0.974151 -0.853971 6 O -0.963712 -0.919183 7 O -0.903946 -0.849581 8 O -0.831754 -0.794107 9 O -0.791083 -0.739821 10 O -0.713490 -0.660291 11 O -0.670546 -0.627456 12 O -0.626738 -0.597143 13 O -0.606607 -0.563450 14 O -0.603905 -0.547742 15 O -0.579503 -0.529036 16 O -0.564156 -0.499264 17 O -0.556308 -0.513262 18 O -0.520344 -0.470413 19 O -0.506124 -0.405730 20 O -0.496891 -0.442680 21 O -0.485168 -0.444301 22 O -0.481459 -0.393880 23 O -0.448408 -0.375481 24 O -0.420647 -0.289407 25 O -0.412338 -0.369826 26 O -0.397922 -0.387558 27 O -0.370035 -0.295811 28 O -0.340760 -0.252256 29 O -0.319420 -0.282334 30 V -0.080560 -0.256831 31 V -0.041643 -0.284199 32 V -0.027503 -0.281087 33 V 0.047806 -0.241994 34 V 0.055200 -0.230982 35 V 0.075663 -0.227208 36 V 0.081727 -0.200430 37 V 0.100635 -0.201719 38 V 0.114410 -0.133910 39 V 0.134254 -0.223279 40 V 0.135244 -0.204757 41 V 0.138742 -0.174506 42 V 0.142619 -0.201705 43 V 0.146366 -0.194661 44 V 0.155727 -0.171202 45 V 0.159930 -0.086421 46 V 0.163088 -0.252673 47 V 0.175324 -0.248644 48 V 0.183827 -0.233128 49 V 0.188689 -0.236408 50 V 0.190965 -0.207895 51 V 0.199259 -0.262112 52 V 0.220923 -0.257871 53 V 0.315426 -0.124543 54 V 0.318645 -0.110761 55 V 0.322414 -0.121241 56 V 0.342184 -0.084223 57 V 0.362499 -0.028350 Total kinetic energy from orbitals=-3.462234926497D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015077793 0.000286933 -0.000741405 2 6 -0.040503372 -0.047468809 0.012700750 3 6 0.004771493 0.070502114 0.006386130 4 6 -0.009465452 0.011348100 0.000272666 5 6 -0.000173195 0.010964338 -0.000607549 6 6 -0.007197006 -0.004772511 0.000885405 7 1 0.002325765 0.003247390 0.001091265 8 1 -0.001990326 -0.003441432 0.000768270 9 1 0.002278629 -0.003850608 0.000234986 10 1 0.003867363 -0.000117701 0.000306282 11 6 -0.098664440 0.033023571 -0.068036168 12 1 0.024980261 0.053705349 -0.033167151 13 1 0.015030794 -0.019391869 0.025486627 14 6 -0.137921093 0.054857459 -0.029413333 15 1 -0.048482944 -0.117829303 -0.089024315 16 1 0.012361995 -0.010666433 0.023276735 17 16 0.276150738 -0.046427447 0.171936278 18 8 0.025251527 -0.003499254 0.079572596 19 8 -0.007542945 0.019530112 -0.101928069 ------------------------------------------------------------------- Cartesian Forces: Max 0.276150738 RMS 0.059936407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.177246209 RMS 0.033159984 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00894 0.01125 0.01201 0.01253 0.01544 Eigenvalues --- 0.01866 0.02153 0.02153 0.02154 0.02155 Eigenvalues --- 0.02155 0.02156 0.02471 0.02564 0.04029 Eigenvalues --- 0.07922 0.08387 0.09251 0.10119 0.11711 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16420 Eigenvalues --- 0.21310 0.22000 0.22620 0.23316 0.24604 Eigenvalues --- 0.25000 0.25622 0.26547 0.28398 0.30243 Eigenvalues --- 0.33709 0.33718 0.33725 0.33726 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.40651 0.42172 Eigenvalues --- 0.45292 0.46413 0.46454 0.46475 0.91609 Eigenvalues --- 1.00547 RFO step: Lambda=-2.71162171D-01 EMin= 8.94262002D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.493 Iteration 1 RMS(Cart)= 0.05092137 RMS(Int)= 0.00314414 Iteration 2 RMS(Cart)= 0.00267510 RMS(Int)= 0.00108257 Iteration 3 RMS(Cart)= 0.00001169 RMS(Int)= 0.00108254 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00108254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.01364 0.00000 0.00971 0.00974 2.64621 R2 2.63584 0.00239 0.00000 0.00117 0.00117 2.63701 R3 2.07796 -0.00397 0.00000 -0.00322 -0.00322 2.07474 R4 2.63562 0.05670 0.00000 0.03641 0.03495 2.67057 R5 2.94033 0.02819 0.00000 0.02502 0.02426 2.96460 R6 2.63697 0.01272 0.00000 0.00895 0.00896 2.64593 R7 2.96380 0.02258 0.00000 0.01759 0.01665 2.98045 R8 2.63584 0.00033 0.00000 -0.00035 -0.00038 2.63546 R9 2.07809 -0.00398 0.00000 -0.00322 -0.00322 2.07487 R10 2.63643 0.00740 0.00000 0.00396 0.00392 2.64035 R11 2.07825 -0.00447 0.00000 -0.00362 -0.00362 2.07462 R12 2.07795 -0.00387 0.00000 -0.00313 -0.00313 2.07482 R13 2.02201 0.04023 0.00000 0.03080 0.03080 2.05281 R14 2.02201 0.00156 0.00000 0.00119 0.00119 2.02320 R15 3.28979 0.05895 0.00000 0.05166 0.05301 3.34279 R16 2.02201 0.04512 0.00000 0.03454 0.03454 2.05655 R17 2.02201 -0.00097 0.00000 -0.00074 -0.00074 2.02126 R18 3.32592 0.17725 0.00000 0.15792 0.15923 3.48515 R19 2.72121 0.08007 0.00000 0.03090 0.03090 2.75211 R20 2.75900 0.04336 0.00000 0.01799 0.01799 2.77699 A1 2.09437 0.00555 0.00000 0.00585 0.00579 2.10016 A2 2.09435 -0.00318 0.00000 -0.00339 -0.00336 2.09099 A3 2.09447 -0.00237 0.00000 -0.00246 -0.00243 2.09204 A4 2.09455 -0.01353 0.00000 -0.01173 -0.01155 2.08299 A5 2.03613 -0.00645 0.00000 -0.00863 -0.00845 2.02768 A6 2.15237 0.01976 0.00000 0.02010 0.01965 2.17202 A7 2.09429 -0.00423 0.00000 -0.00178 -0.00154 2.09275 A8 2.17904 -0.00390 0.00000 -0.00490 -0.00548 2.17356 A9 2.00963 0.00783 0.00000 0.00630 0.00651 2.01614 A10 2.09429 0.00319 0.00000 0.00305 0.00294 2.09723 A11 2.09407 -0.00159 0.00000 -0.00152 -0.00147 2.09260 A12 2.09483 -0.00160 0.00000 -0.00153 -0.00147 2.09335 A13 2.09448 0.00320 0.00000 0.00088 0.00074 2.09521 A14 2.09459 -0.00165 0.00000 -0.00050 -0.00043 2.09416 A15 2.09411 -0.00155 0.00000 -0.00039 -0.00032 2.09380 A16 2.09440 0.00581 0.00000 0.00373 0.00361 2.09800 A17 2.09453 -0.00303 0.00000 -0.00200 -0.00194 2.09259 A18 2.09426 -0.00278 0.00000 -0.00172 -0.00166 2.09259 A19 1.89041 0.02972 0.00000 0.03130 0.02950 1.91991 A20 1.99342 -0.02264 0.00000 -0.01790 -0.01854 1.97489 A21 1.35622 0.04524 0.00000 0.05131 0.05269 1.40891 A22 1.91063 -0.01023 0.00000 -0.01713 -0.01643 1.89420 A23 1.38955 0.02929 0.00000 0.04704 0.04758 1.43713 A24 2.79446 -0.04219 0.00000 -0.06150 -0.06336 2.73110 A25 1.86685 0.07354 0.00000 0.08890 0.08611 1.95296 A26 1.96768 -0.02743 0.00000 -0.04005 -0.04308 1.92460 A27 1.36990 0.01819 0.00000 0.02486 0.02493 1.39483 A28 1.91063 -0.06037 0.00000 -0.07598 -0.07431 1.83633 A29 0.88429 0.09432 0.00000 0.12680 0.12644 1.01073 A30 2.79450 0.03382 0.00000 0.05043 0.05170 2.84620 A31 2.23288 -0.06086 0.00000 -0.06260 -0.06357 2.16931 A32 1.55509 0.00559 0.00000 0.01392 0.01544 1.57054 A33 2.02515 0.01272 0.00000 0.01456 0.01235 2.03750 A34 1.55509 0.02694 0.00000 0.03672 0.03737 1.59246 A35 2.02515 0.04814 0.00000 0.04804 0.04544 2.07059 A36 1.60658 0.03068 0.00000 0.04750 0.04581 1.65240 D1 0.00056 0.00478 0.00000 0.00633 0.00609 0.00665 D2 3.12460 -0.00816 0.00000 -0.00955 -0.00868 3.11591 D3 -3.14112 0.00493 0.00000 0.00657 0.00624 -3.13488 D4 -0.01709 -0.00801 0.00000 -0.00930 -0.00853 -0.02562 D5 0.00026 -0.00359 0.00000 -0.00420 -0.00396 -0.00370 D6 3.14140 -0.00116 0.00000 -0.00137 -0.00132 3.14008 D7 -3.14124 -0.00374 0.00000 -0.00444 -0.00411 3.13783 D8 -0.00010 -0.00131 0.00000 -0.00161 -0.00148 -0.00158 D9 -0.00099 -0.00152 0.00000 -0.00278 -0.00280 -0.00380 D10 3.11653 -0.01760 0.00000 -0.02274 -0.02205 3.09448 D11 -3.12380 0.01262 0.00000 0.01452 0.01360 -3.11020 D12 -0.00628 -0.00345 0.00000 -0.00543 -0.00564 -0.01193 D13 2.16416 -0.05335 0.00000 -0.07492 -0.07711 2.08705 D14 0.06317 -0.01100 0.00000 -0.01587 -0.01361 0.04955 D15 2.90429 0.02759 0.00000 0.04051 0.04204 2.94633 D16 -0.99563 -0.06714 0.00000 -0.09173 -0.09309 -1.08872 D17 -3.09662 -0.02479 0.00000 -0.03268 -0.02959 -3.12622 D18 -0.25550 0.01380 0.00000 0.02370 0.02606 -0.22944 D19 0.00060 -0.00292 0.00000 -0.00289 -0.00263 -0.00203 D20 -3.14153 -0.00431 0.00000 -0.00525 -0.00507 3.13658 D21 -3.11917 0.01179 0.00000 0.01534 0.01509 -3.10408 D22 0.02189 0.01040 0.00000 0.01298 0.01265 0.03453 D23 1.56757 0.03897 0.00000 0.05179 0.05173 1.61930 D24 -2.58169 0.03253 0.00000 0.04083 0.03954 -2.54215 D25 0.26649 -0.00208 0.00000 -0.01073 -0.01340 0.25308 D26 -1.59706 0.02345 0.00000 0.03260 0.03315 -1.56391 D27 0.53687 0.01701 0.00000 0.02165 0.02096 0.55783 D28 -2.89814 -0.01760 0.00000 -0.02991 -0.03198 -2.93012 D29 0.00023 0.00411 0.00000 0.00503 0.00481 0.00504 D30 -3.14158 0.00056 0.00000 0.00030 0.00019 -3.14139 D31 -3.14083 0.00551 0.00000 0.00739 0.00726 -3.13357 D32 0.00054 0.00196 0.00000 0.00266 0.00264 0.00318 D33 -0.00066 -0.00087 0.00000 -0.00149 -0.00154 -0.00220 D34 3.14138 -0.00329 0.00000 -0.00432 -0.00418 3.13721 D35 3.14116 0.00268 0.00000 0.00324 0.00308 -3.13895 D36 0.00001 0.00026 0.00000 0.00041 0.00045 0.00046 D37 -0.50691 0.05275 0.00000 0.07230 0.07109 -0.43582 D38 -2.04554 0.01173 0.00000 0.01230 0.01289 -2.03266 D39 2.63469 -0.02514 0.00000 -0.04735 -0.04622 2.58847 D40 -2.45335 0.04298 0.00000 0.06800 0.06592 -2.38743 D41 2.29120 0.00196 0.00000 0.00800 0.00771 2.29892 D42 0.68825 -0.03491 0.00000 -0.05165 -0.05139 0.63686 D43 1.74744 0.04279 0.00000 0.06159 0.06020 1.80764 D44 0.20880 0.00177 0.00000 0.00158 0.00200 0.21080 D45 -1.39415 -0.03510 0.00000 -0.05807 -0.05710 -1.45126 D46 0.51002 -0.05571 0.00000 -0.07665 -0.07569 0.43433 D47 2.04866 -0.02511 0.00000 -0.02778 -0.02907 2.01959 D48 -2.63157 0.02218 0.00000 0.04300 0.04368 -2.58789 D49 2.66535 -0.03892 0.00000 -0.06962 -0.06756 2.59779 D50 -2.07920 -0.00833 0.00000 -0.02076 -0.02094 -2.10014 D51 -0.47624 0.03897 0.00000 0.05003 0.05181 -0.42443 D52 2.72021 -0.02943 0.00000 -0.04199 -0.04061 2.67961 D53 -2.02433 0.00116 0.00000 0.00687 0.00601 -2.01832 D54 -0.42138 0.04846 0.00000 0.07766 0.07877 -0.34261 Item Value Threshold Converged? Maximum Force 0.177246 0.000450 NO RMS Force 0.033160 0.000300 NO Maximum Displacement 0.301013 0.001800 NO RMS Displacement 0.051029 0.001200 NO Predicted change in Energy=-1.223855D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.207125 0.115825 0.038873 2 6 0 -6.806957 0.106444 0.020872 3 6 0 -6.106085 1.333604 0.018852 4 6 0 -6.813758 2.541719 0.030172 5 6 0 -8.208331 2.536852 0.040986 6 6 0 -8.903679 1.324967 0.046649 7 1 0 -8.759145 -0.833179 0.046964 8 1 0 -6.269042 3.495043 0.033368 9 1 0 -8.760298 3.485807 0.049657 10 1 0 -10.001552 1.324009 0.059334 11 6 0 -4.535030 1.466080 0.060664 12 1 0 -4.140378 1.528562 -0.949479 13 1 0 -4.199164 2.321036 0.610660 14 6 0 -6.123898 -1.305551 0.049622 15 1 0 -5.509954 -1.477429 -0.832354 16 1 0 -6.865247 -2.076318 0.030118 17 16 0 -4.665660 -0.249551 -0.350014 18 8 0 -4.026653 -0.599660 0.910959 19 8 0 -3.596544 -0.812481 -1.186430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400315 0.000000 3 C 2.428530 1.413205 0.000000 4 C 2.797590 2.435302 1.400168 0.000000 5 C 2.421028 2.805554 2.422341 1.394624 0.000000 6 C 1.395447 2.425222 2.797745 2.418373 1.397213 7 H 1.097907 2.166705 3.425561 3.895478 3.414753 8 H 3.895550 3.431051 2.167621 1.097976 2.163107 9 H 3.415099 3.903392 3.417276 2.163493 1.097843 10 H 2.163353 3.418973 3.895689 3.412580 2.164940 11 C 3.912537 2.647989 1.577185 2.520026 3.826236 12 H 4.417137 3.174058 2.199927 3.022112 4.306497 13 H 4.610168 3.471722 2.227467 2.687335 4.055185 14 C 2.521955 1.568798 2.639395 3.908679 4.371384 15 H 3.251496 2.217852 2.996970 4.312471 4.915121 16 H 2.570253 2.183560 3.493425 4.618324 4.804719 17 S 3.581440 2.202145 2.171927 3.542606 4.524096 18 O 4.329989 3.003487 2.976139 4.290920 5.299150 19 O 4.860100 3.550881 3.515136 4.804294 5.830365 6 7 8 9 10 6 C 0.000000 7 H 2.162981 0.000000 8 H 3.413315 4.993426 0.000000 9 H 2.165594 4.318988 2.491327 0.000000 10 H 1.097947 2.489416 4.318066 2.492825 0.000000 11 C 4.370950 4.809359 2.669126 4.683195 5.468368 12 H 4.870601 5.282398 3.060105 5.115931 5.950874 13 H 4.841769 5.573173 2.448663 4.740819 5.913183 14 C 3.827115 2.677250 4.802815 5.468795 4.685177 15 H 4.488144 3.427170 5.104034 5.998033 5.368204 16 H 3.965377 2.265508 5.603171 5.876124 4.625958 17 S 4.538420 4.153894 4.091430 5.556861 5.578118 18 O 5.313812 4.816379 4.750270 6.311916 6.334445 19 O 5.852764 5.307931 5.213915 6.831365 6.865904 11 12 13 14 15 11 C 0.000000 12 H 1.086298 0.000000 13 H 1.070632 1.750858 0.000000 14 C 3.194771 3.600660 4.143851 0.000000 15 H 3.226795 3.305365 4.269520 1.088279 0.000000 16 H 4.240215 4.623816 5.175109 1.069607 1.714451 17 S 1.768929 1.948580 2.783601 1.844263 1.566260 18 O 2.291010 2.829044 2.941157 2.374578 2.451490 19 O 2.761854 2.415032 3.662187 2.856303 2.056372 16 17 18 19 16 H 0.000000 17 S 2.884399 0.000000 18 O 3.318737 1.456351 0.000000 19 O 3.709675 1.469520 2.151587 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 1.805150 1.390880 0.002180 2 6 0 0.575103 0.724661 0.065577 3 6 0 0.551189 -0.688274 0.051784 4 6 0 1.750671 -1.406003 -0.029328 5 6 0 2.968476 -0.729927 -0.098963 6 6 0 2.995150 0.666927 -0.081867 7 1 0 1.832862 2.488311 0.018780 8 1 0 1.732222 -2.503808 -0.035277 9 1 0 3.907225 -1.295568 -0.162670 10 1 0 3.955539 1.196607 -0.132649 11 6 0 -0.755926 -1.561694 0.178673 12 1 0 -1.142920 -1.796979 -0.808706 13 1 0 -0.600051 -2.477883 0.710230 14 6 0 -0.697870 1.632513 0.193922 15 1 0 -1.379978 1.495705 -0.642956 16 1 0 -0.421023 2.665251 0.164456 17 16 0 -1.494467 0.008432 -0.165378 18 8 0 -2.131478 -0.004666 1.144204 19 8 0 -2.759029 -0.005465 -0.913831 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4724405 0.7723318 0.6455520 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 346.2244335876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Cheletropic\inital_products_chele.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001305 -0.001104 0.002235 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) = 0.275629218706 A.U. after 21 cycles NFock= 20 Conv=0.80D-08 -V/T= 1.0080 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 -0.008186322 0.002066144 -0.000747873 2 6 -0.017735481 -0.038716012 0.005705246 3 6 0.008442993 0.044193166 0.004973636 4 6 -0.005315853 0.004116621 0.000174949 5 6 -0.000165795 0.007457323 -0.000382622 6 6 -0.004702201 -0.003966441 0.000776982 7 1 0.001970135 0.002828319 0.000897446 8 1 -0.001586257 -0.003155406 0.000511414 9 1 0.001844673 -0.003223979 0.000077979 10 1 0.003265514 -0.000051276 0.000181172 11 6 -0.101424556 0.011318814 -0.078269334 12 1 0.015406204 0.046380232 -0.020955108 13 1 0.014751910 -0.019594920 0.024620049 14 6 -0.077584812 0.088774305 -0.057671464 15 1 -0.033478357 -0.064564441 -0.052021563 16 1 0.014215488 -0.012656544 0.028715576 17 16 0.214367223 -0.078100047 0.171821584 18 8 0.007333608 -0.003955064 0.043964217 19 8 -0.031418115 0.020849206 -0.072372288 ------------------------------------------------------------------- Cartesian Forces: Max 0.214367223 RMS 0.049802930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079059029 RMS 0.021113186 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.08D-01 DEPred=-1.22D-01 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 4.02D-01 DXNew= 5.0454D-01 1.2045D+00 Trust test= 8.82D-01 RLast= 4.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09121662 RMS(Int)= 0.01622462 Iteration 2 RMS(Cart)= 0.01690172 RMS(Int)= 0.00686958 Iteration 3 RMS(Cart)= 0.00031205 RMS(Int)= 0.00684883 Iteration 4 RMS(Cart)= 0.00000565 RMS(Int)= 0.00684883 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00684883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64621 0.00704 0.01948 0.00000 0.01961 2.66582 R2 2.63701 -0.00032 0.00234 0.00000 0.00245 2.63946 R3 2.07474 -0.00343 -0.00644 0.00000 -0.00644 2.06831 R4 2.67057 0.01984 0.06989 0.00000 0.06223 2.73280 R5 2.96460 -0.00110 0.04853 0.00000 0.04514 3.00974 R6 2.64593 0.00470 0.01792 0.00000 0.01781 2.66374 R7 2.98045 -0.00356 0.03329 0.00000 0.02775 3.00820 R8 2.63546 -0.00103 -0.00076 0.00000 -0.00090 2.63456 R9 2.07487 -0.00353 -0.00644 0.00000 -0.00644 2.06844 R10 2.64035 0.00310 0.00784 0.00000 0.00783 2.64818 R11 2.07462 -0.00371 -0.00725 0.00000 -0.00725 2.06737 R12 2.07482 -0.00326 -0.00626 0.00000 -0.00626 2.06856 R13 2.05281 0.02775 0.06160 0.00000 0.06160 2.11440 R14 2.02320 0.00163 0.00239 0.00000 0.00239 2.02559 R15 3.34279 0.03966 0.10601 0.00000 0.11216 3.45495 R16 2.05655 0.03347 0.06909 0.00000 0.06909 2.12564 R17 2.02126 -0.00126 -0.00148 0.00000 -0.00148 2.01978 R18 3.48515 0.07906 0.31847 0.00000 0.32545 3.81060 R19 2.75211 0.04223 0.06180 0.00000 0.06180 2.81390 R20 2.77699 0.01035 0.03598 0.00000 0.03598 2.81297 A1 2.10016 0.00409 0.01159 0.00000 0.01119 2.11135 A2 2.09099 -0.00233 -0.00672 0.00000 -0.00652 2.08446 A3 2.09204 -0.00176 -0.00486 0.00000 -0.00467 2.08737 A4 2.08299 -0.00800 -0.02310 0.00000 -0.02233 2.06066 A5 2.02768 -0.00335 -0.01690 0.00000 -0.01570 2.01197 A6 2.17202 0.01109 0.03930 0.00000 0.03701 2.20902 A7 2.09275 -0.00010 -0.00309 0.00000 -0.00140 2.09135 A8 2.17356 -0.00837 -0.01097 0.00000 -0.01510 2.15845 A9 2.01614 0.00813 0.01303 0.00000 0.01482 2.03096 A10 2.09723 0.00200 0.00588 0.00000 0.00502 2.10225 A11 2.09260 -0.00119 -0.00294 0.00000 -0.00252 2.09008 A12 2.09335 -0.00082 -0.00295 0.00000 -0.00252 2.09083 A13 2.09521 0.00006 0.00147 0.00000 0.00070 2.09591 A14 2.09416 0.00000 -0.00086 0.00000 -0.00050 2.09366 A15 2.09380 -0.00007 -0.00063 0.00000 -0.00027 2.09353 A16 2.09800 0.00193 0.00721 0.00000 0.00669 2.10469 A17 2.09259 -0.00102 -0.00389 0.00000 -0.00364 2.08895 A18 2.09259 -0.00091 -0.00333 0.00000 -0.00307 2.08952 A19 1.91991 0.01895 0.05900 0.00000 0.04605 1.96597 A20 1.97489 -0.01553 -0.03708 0.00000 -0.03826 1.93663 A21 1.40891 0.03903 0.10537 0.00000 0.11056 1.51947 A22 1.89420 -0.00695 -0.03287 0.00000 -0.02875 1.86545 A23 1.43713 0.02655 0.09516 0.00000 0.09829 1.53542 A24 2.73110 -0.04237 -0.12672 0.00000 -0.13666 2.59444 A25 1.95296 0.04309 0.17222 0.00000 0.14938 2.10233 A26 1.92460 -0.02993 -0.08615 0.00000 -0.10019 1.82441 A27 1.39483 0.02316 0.04986 0.00000 0.04649 1.44133 A28 1.83633 -0.02903 -0.14861 0.00000 -0.13711 1.69922 A29 1.01073 0.04990 0.25288 0.00000 0.24771 1.25844 A30 2.84620 0.02064 0.10339 0.00000 0.11001 2.95622 A31 2.16931 -0.05103 -0.12714 0.00000 -0.12890 2.04041 A32 1.57054 0.01495 0.03089 0.00000 0.03837 1.60891 A33 2.03750 0.01973 0.02469 0.00000 0.01169 2.04918 A34 1.59246 0.01654 0.07473 0.00000 0.07688 1.66933 A35 2.07059 0.02477 0.09087 0.00000 0.06974 2.14032 A36 1.65240 0.02332 0.09162 0.00000 0.08230 1.73470 D1 0.00665 0.00207 0.01218 0.00000 0.01082 0.01747 D2 3.11591 -0.00635 -0.01737 0.00000 -0.01225 3.10366 D3 -3.13488 0.00290 0.01249 0.00000 0.01061 -3.12427 D4 -0.02562 -0.00551 -0.01706 0.00000 -0.01246 -0.03808 D5 -0.00370 -0.00221 -0.00792 0.00000 -0.00651 -0.01021 D6 3.14008 -0.00039 -0.00265 0.00000 -0.00238 3.13770 D7 3.13783 -0.00305 -0.00823 0.00000 -0.00630 3.13153 D8 -0.00158 -0.00123 -0.00296 0.00000 -0.00217 -0.00375 D9 -0.00380 0.00039 -0.00561 0.00000 -0.00577 -0.00957 D10 3.09448 -0.00925 -0.04410 0.00000 -0.03990 3.05458 D11 -3.11020 0.00988 0.02721 0.00000 0.02142 -3.08878 D12 -0.01193 0.00024 -0.01129 0.00000 -0.01271 -0.02463 D13 2.08705 -0.03246 -0.15421 0.00000 -0.16815 1.91890 D14 0.04955 -0.00393 -0.02723 0.00000 -0.01231 0.03724 D15 2.94633 0.01943 0.08407 0.00000 0.09217 3.03850 D16 -1.08872 -0.04177 -0.18617 0.00000 -0.19485 -1.28356 D17 -3.12622 -0.01324 -0.05919 0.00000 -0.03901 3.11796 D18 -0.22944 0.01012 0.05211 0.00000 0.06548 -0.16397 D19 -0.00203 -0.00273 -0.00525 0.00000 -0.00367 -0.00570 D20 3.13658 -0.00307 -0.01014 0.00000 -0.00906 3.12752 D21 -3.10408 0.00645 0.03018 0.00000 0.02872 -3.07536 D22 0.03453 0.00611 0.02530 0.00000 0.02333 0.05786 D23 1.61930 0.03164 0.10346 0.00000 0.10222 1.72151 D24 -2.54215 0.02573 0.07908 0.00000 0.07112 -2.47104 D25 0.25308 -0.00857 -0.02681 0.00000 -0.04253 0.21055 D26 -1.56391 0.02222 0.06630 0.00000 0.06884 -1.49506 D27 0.55783 0.01631 0.04192 0.00000 0.03774 0.59557 D28 -2.93012 -0.01800 -0.06397 0.00000 -0.07590 -3.00602 D29 0.00504 0.00264 0.00963 0.00000 0.00836 0.01340 D30 -3.14139 0.00064 0.00038 0.00000 -0.00024 3.14155 D31 -3.13357 0.00299 0.01452 0.00000 0.01375 -3.11982 D32 0.00318 0.00098 0.00527 0.00000 0.00515 0.00833 D33 -0.00220 -0.00018 -0.00308 0.00000 -0.00338 -0.00558 D34 3.13721 -0.00201 -0.00835 0.00000 -0.00751 3.12970 D35 -3.13895 0.00182 0.00617 0.00000 0.00522 -3.13372 D36 0.00046 0.00000 0.00089 0.00000 0.00109 0.00155 D37 -0.43582 0.03933 0.14218 0.00000 0.13433 -0.30149 D38 -2.03266 0.01000 0.02578 0.00000 0.03025 -2.00240 D39 2.58847 -0.02460 -0.09243 0.00000 -0.08362 2.50484 D40 -2.38743 0.03402 0.13184 0.00000 0.11719 -2.27024 D41 2.29892 0.00469 0.01543 0.00000 0.01312 2.31203 D42 0.63686 -0.02990 -0.10278 0.00000 -0.10076 0.53609 D43 1.80764 0.03386 0.12041 0.00000 0.11038 1.91803 D44 0.21080 0.00453 0.00400 0.00000 0.00631 0.21711 D45 -1.45126 -0.03006 -0.11421 0.00000 -0.10757 -1.55883 D46 0.43433 -0.04147 -0.15138 0.00000 -0.14428 0.29005 D47 2.01959 -0.01370 -0.05814 0.00000 -0.06550 1.95409 D48 -2.58789 0.02402 0.08737 0.00000 0.09053 -2.49736 D49 2.59779 -0.03573 -0.13513 0.00000 -0.11922 2.47856 D50 -2.10014 -0.00796 -0.04189 0.00000 -0.04045 -2.14059 D51 -0.42443 0.02976 0.10362 0.00000 0.11559 -0.30885 D52 2.67961 -0.02318 -0.08121 0.00000 -0.07305 2.60656 D53 -2.01832 0.00460 0.01203 0.00000 0.00573 -2.01259 D54 -0.34261 0.04231 0.15753 0.00000 0.16176 -0.18085 Item Value Threshold Converged? Maximum Force 0.079059 0.000450 NO RMS Force 0.021113 0.000300 NO Maximum Displacement 0.549387 0.001800 NO RMS Displacement 0.101344 0.001200 NO Predicted change in Energy=-7.798564D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.231877 0.126784 0.037264 2 6 0 -6.822612 0.100969 -0.020665 3 6 0 -6.118597 1.364155 -0.026237 4 6 0 -6.844748 2.571652 0.013764 5 6 0 -8.238302 2.557129 0.051860 6 6 0 -8.927996 1.337337 0.066866 7 1 0 -8.786609 -0.816469 0.059140 8 1 0 -6.310317 3.526838 0.022859 9 1 0 -8.793817 3.499094 0.082805 10 1 0 -10.021842 1.332858 0.108101 11 6 0 -4.532662 1.490871 0.026675 12 1 0 -4.079745 1.655111 -0.983182 13 1 0 -4.234319 2.317872 0.639879 14 6 0 -6.167334 -1.350430 0.005871 15 1 0 -5.669634 -1.768153 -0.912315 16 1 0 -6.999969 -2.020245 0.026963 17 16 0 -4.472087 -0.305143 -0.309900 18 8 0 -3.872545 -0.592372 1.022516 19 8 0 -3.373487 -0.802077 -1.182796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410692 0.000000 3 C 2.449709 1.446135 0.000000 4 C 2.811060 2.471022 1.409590 0.000000 5 C 2.430398 2.835870 2.433606 1.394150 0.000000 6 C 1.396745 2.443135 2.811069 2.422039 1.401355 7 H 1.094501 2.169181 3.446839 3.905412 3.417874 8 H 3.905505 3.464234 2.171719 1.094569 2.158310 9 H 3.419112 3.929836 3.424421 2.159580 1.094008 10 H 2.159538 3.430627 3.905682 3.411368 2.164029 11 C 3.942720 2.679168 1.591869 2.552254 3.856074 12 H 4.540627 3.296228 2.270973 3.078830 4.379332 13 H 4.598313 3.471345 2.214450 2.696435 4.053996 14 C 2.538796 1.592687 2.715213 3.980161 4.422674 15 H 3.325292 2.370235 3.286039 4.590470 5.122084 16 H 2.475366 2.129149 3.497687 4.594539 4.741988 17 S 3.800409 2.402822 2.361782 3.743024 4.744244 18 O 4.526774 3.204971 3.157947 4.456750 5.470042 19 O 5.094633 3.750001 3.683180 4.986327 6.039459 6 7 8 9 10 6 C 0.000000 7 H 2.158455 0.000000 8 H 3.412931 4.999766 0.000000 9 H 2.165976 4.315634 2.484379 0.000000 10 H 1.094632 2.479476 4.312335 2.490234 0.000000 11 C 4.398198 4.839518 2.702820 4.711004 5.492058 12 H 4.970827 5.417537 3.080736 5.172919 6.050063 13 H 4.829119 5.557400 2.480338 4.742852 5.894783 14 C 3.853449 2.673678 4.879393 5.515634 4.697629 15 H 4.606493 3.400728 5.414975 6.204407 5.440517 16 H 3.871981 2.154575 5.589792 5.803802 4.514598 17 S 4.763908 4.360361 4.263085 5.770944 5.801513 18 O 5.494963 5.012617 4.889779 6.468545 6.508188 19 O 6.082049 5.553783 5.368248 7.034330 7.101055 11 12 13 14 15 11 C 0.000000 12 H 1.118893 0.000000 13 H 1.071895 1.759964 0.000000 14 C 3.278045 3.790717 4.194634 0.000000 15 H 3.577100 3.775116 4.600547 1.124838 0.000000 16 H 4.291334 4.801703 5.181096 1.068821 1.647903 17 S 1.828283 2.109464 2.799790 2.016482 1.984294 18 O 2.401532 3.019427 2.957502 2.621883 2.890598 19 O 2.839739 2.564453 3.714466 3.085320 2.505745 16 17 18 19 16 H 0.000000 17 S 3.073312 0.000000 18 O 3.579208 1.489054 0.000000 19 O 4.012334 1.488561 2.270778 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 1.905832 1.379722 0.000444 2 6 0 0.644753 0.747690 0.016739 3 6 0 0.607881 -0.697872 -0.000542 4 6 0 1.811985 -1.429412 -0.044417 5 6 0 3.039215 -0.768789 -0.078146 6 6 0 3.084149 0.631609 -0.052367 7 1 0 1.960144 2.472488 0.029519 8 1 0 1.783118 -2.523600 -0.044094 9 1 0 3.968837 -1.344553 -0.112065 10 1 0 4.051373 1.143919 -0.067799 11 6 0 -0.731551 -1.548168 0.129705 12 1 0 -1.119983 -1.894411 -0.860830 13 1 0 -0.572731 -2.424941 0.725527 14 6 0 -0.605560 1.727453 0.132651 15 1 0 -1.297544 1.874650 -0.741851 16 1 0 -0.178930 2.707430 0.136082 17 16 0 -1.639202 0.016766 -0.134433 18 8 0 -2.217345 -0.020744 1.237291 19 8 0 -2.896065 -0.045835 -0.929537 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3626512 0.7111997 0.6002661 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 339.1873769473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Cheletropic\inital_products_chele.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.001226 -0.001530 0.004561 Ang= 0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165660200313 A.U. after 20 cycles NFock= 19 Conv=0.51D-08 -V/T= 1.0049 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 0.005167113 0.004472181 -0.001256256 2 6 0.011921264 -0.022248459 -0.003614740 3 6 0.014327361 0.005764286 0.004259721 4 6 0.003675725 -0.009460958 0.000020442 5 6 -0.001220966 0.000000169 0.000042599 6 6 0.000227000 -0.001249928 0.000460045 7 1 0.001158255 0.001877281 0.000546693 8 1 -0.000655236 -0.002482194 0.000012009 9 1 0.000937738 -0.001941914 -0.000226552 10 1 0.002010939 0.000047815 -0.000005777 11 6 -0.095367246 -0.022485494 -0.089441475 12 1 -0.001176658 0.029745310 -0.000273868 13 1 0.014114545 -0.018978644 0.021824828 14 6 -0.005118109 0.112042130 -0.087095842 15 1 -0.025816762 -0.008881279 -0.010202032 16 1 0.014221725 -0.018908277 0.038025868 17 16 0.133795199 -0.065261480 0.165526940 18 8 -0.016814214 -0.002778809 -0.007852149 19 8 -0.055387671 0.020728264 -0.030750455 ------------------------------------------------------------------- Cartesian Forces: Max 0.165526940 RMS 0.041460034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039777019 RMS 0.013638840 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.736 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.23913. Iteration 1 RMS(Cart)= 0.09975308 RMS(Int)= 0.03042134 Iteration 2 RMS(Cart)= 0.02297535 RMS(Int)= 0.01430282 Iteration 3 RMS(Cart)= 0.00779267 RMS(Int)= 0.01281042 Iteration 4 RMS(Cart)= 0.00018122 RMS(Int)= 0.01280534 Iteration 5 RMS(Cart)= 0.00000847 RMS(Int)= 0.01280533 Iteration 6 RMS(Cart)= 0.00000023 RMS(Int)= 0.01280533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66582 -0.00566 0.02430 0.00000 0.02443 2.69025 R2 2.63946 -0.00482 0.00304 0.00000 0.00354 2.64301 R3 2.06831 -0.00219 -0.00798 0.00000 -0.00798 2.06033 R4 2.73280 -0.02666 0.07711 0.00000 0.06581 2.79861 R5 3.00974 -0.03798 0.05594 0.00000 0.05217 3.06192 R6 2.66374 -0.01074 0.02206 0.00000 0.02158 2.68532 R7 3.00820 -0.03978 0.03438 0.00000 0.02506 3.03325 R8 2.63456 -0.00264 -0.00111 0.00000 -0.00125 2.63331 R9 2.06844 -0.00249 -0.00798 0.00000 -0.00798 2.06046 R10 2.64818 -0.00556 0.00970 0.00000 0.01008 2.65826 R11 2.06737 -0.00215 -0.00898 0.00000 -0.00898 2.05839 R12 2.06856 -0.00201 -0.00776 0.00000 -0.00776 2.06079 R13 2.11440 0.00414 0.07633 0.00000 0.07633 2.19073 R14 2.02559 0.00177 0.00296 0.00000 0.00296 2.02855 R15 3.45495 -0.00447 0.13898 0.00000 0.14556 3.60051 R16 2.12564 0.00020 0.08561 0.00000 0.08561 2.21124 R17 2.01978 0.00152 -0.00184 0.00000 -0.00184 2.01794 R18 3.81060 -0.01760 0.40327 0.00000 0.41434 4.22494 R19 2.81390 -0.01326 0.07658 0.00000 0.07658 2.89048 R20 2.81297 -0.02977 0.04459 0.00000 0.04459 2.85756 A1 2.11135 0.00273 0.01387 0.00000 0.01304 2.12440 A2 2.08446 -0.00139 -0.00808 0.00000 -0.00767 2.07679 A3 2.08737 -0.00134 -0.00578 0.00000 -0.00538 2.08200 A4 2.06066 -0.00092 -0.02767 0.00000 -0.02691 2.03376 A5 2.01197 -0.00381 -0.01946 0.00000 -0.01665 1.99532 A6 2.20902 0.00451 0.04586 0.00000 0.04224 2.25126 A7 2.09135 0.00447 -0.00173 0.00000 0.00180 2.09315 A8 2.15845 -0.00751 -0.01871 0.00000 -0.02725 2.13121 A9 2.03096 0.00283 0.01837 0.00000 0.02265 2.05361 A10 2.10225 0.00123 0.00621 0.00000 0.00423 2.10648 A11 2.09008 -0.00127 -0.00312 0.00000 -0.00217 2.08791 A12 2.09083 0.00005 -0.00313 0.00000 -0.00215 2.08869 A13 2.09591 -0.00397 0.00086 0.00000 -0.00025 2.09566 A14 2.09366 0.00217 -0.00062 0.00000 -0.00011 2.09355 A15 2.09353 0.00179 -0.00033 0.00000 0.00021 2.09374 A16 2.10469 -0.00355 0.00829 0.00000 0.00780 2.11250 A17 2.08895 0.00182 -0.00451 0.00000 -0.00427 2.08468 A18 2.08952 0.00173 -0.00380 0.00000 -0.00355 2.08597 A19 1.96597 0.00384 0.05707 0.00000 0.02798 1.99395 A20 1.93663 -0.00295 -0.04741 0.00000 -0.04374 1.89289 A21 1.51947 0.02434 0.13699 0.00000 0.13883 1.65830 A22 1.86545 -0.00198 -0.03563 0.00000 -0.02797 1.83748 A23 1.53542 0.02049 0.12180 0.00000 0.12687 1.66229 A24 2.59444 -0.03722 -0.16934 0.00000 -0.18269 2.41174 A25 2.10233 0.00741 0.18510 0.00000 0.13002 2.23235 A26 1.82441 -0.02388 -0.12414 0.00000 -0.13796 1.68646 A27 1.44133 0.01776 0.05761 0.00000 0.04370 1.48503 A28 1.69922 -0.00240 -0.16989 0.00000 -0.14617 1.55305 A29 1.25844 0.01375 0.30695 0.00000 0.29020 1.54864 A30 2.95622 0.01113 0.13632 0.00000 0.14492 3.10113 A31 2.04041 -0.03169 -0.15973 0.00000 -0.15568 1.88473 A32 1.60891 0.02185 0.04755 0.00000 0.05581 1.66472 A33 2.04918 0.01842 0.01448 0.00000 -0.00848 2.04071 A34 1.66933 0.00513 0.09526 0.00000 0.09561 1.76495 A35 2.14032 -0.00171 0.08641 0.00000 0.03999 2.18031 A36 1.73470 0.01550 0.10198 0.00000 0.08995 1.82464 D1 0.01747 -0.00014 0.01341 0.00000 0.01154 0.02901 D2 3.10366 -0.00405 -0.01518 0.00000 -0.00669 3.09697 D3 -3.12427 0.00100 0.01314 0.00000 0.01027 -3.11400 D4 -0.03808 -0.00291 -0.01544 0.00000 -0.00796 -0.04604 D5 -0.01021 -0.00087 -0.00807 0.00000 -0.00583 -0.01604 D6 3.13770 0.00019 -0.00295 0.00000 -0.00263 3.13507 D7 3.13153 -0.00201 -0.00781 0.00000 -0.00456 3.12697 D8 -0.00375 -0.00096 -0.00269 0.00000 -0.00135 -0.00510 D9 -0.00957 0.00169 -0.00716 0.00000 -0.00780 -0.01737 D10 3.05458 -0.00162 -0.04944 0.00000 -0.04254 3.01203 D11 -3.08878 0.00642 0.02654 0.00000 0.01616 -3.07261 D12 -0.02463 0.00311 -0.01574 0.00000 -0.01858 -0.04321 D13 1.91890 -0.01456 -0.20836 0.00000 -0.23180 1.68711 D14 0.03724 0.00176 -0.01526 0.00000 0.01120 0.04845 D15 3.03850 0.01199 0.11421 0.00000 0.12414 -3.12055 D16 -1.28356 -0.01909 -0.24144 0.00000 -0.25571 -1.53927 D17 3.11796 -0.00278 -0.04834 0.00000 -0.01271 3.10525 D18 -0.16397 0.00745 0.08113 0.00000 0.10023 -0.06374 D19 -0.00570 -0.00223 -0.00455 0.00000 -0.00179 -0.00748 D20 3.12752 -0.00153 -0.01123 0.00000 -0.00944 3.11809 D21 -3.07536 0.00131 0.03559 0.00000 0.03356 -3.04181 D22 0.05786 0.00200 0.02890 0.00000 0.02591 0.08377 D23 1.72151 0.01988 0.12666 0.00000 0.12202 1.84353 D24 -2.47104 0.01790 0.08812 0.00000 0.07454 -2.39650 D25 0.21055 -0.01233 -0.05270 0.00000 -0.07838 0.13217 D26 -1.49506 0.01676 0.08530 0.00000 0.08724 -1.40783 D27 0.59557 0.01478 0.04677 0.00000 0.03976 0.63533 D28 -3.00602 -0.01545 -0.09405 0.00000 -0.11316 -3.11918 D29 0.01340 0.00118 0.01036 0.00000 0.00831 0.02172 D30 3.14155 0.00077 -0.00030 0.00000 -0.00139 3.14016 D31 -3.11982 0.00049 0.01704 0.00000 0.01597 -3.10385 D32 0.00833 0.00007 0.00638 0.00000 0.00627 0.01460 D33 -0.00558 0.00040 -0.00419 0.00000 -0.00479 -0.01036 D34 3.12970 -0.00066 -0.00930 0.00000 -0.00800 3.12170 D35 -3.13372 0.00081 0.00647 0.00000 0.00492 -3.12880 D36 0.00155 -0.00025 0.00136 0.00000 0.00171 0.00326 D37 -0.30149 0.02322 0.16645 0.00000 0.15360 -0.14789 D38 -2.00240 0.00947 0.03749 0.00000 0.04719 -1.95521 D39 2.50484 -0.02259 -0.10362 0.00000 -0.08476 2.42009 D40 -2.27024 0.02227 0.14522 0.00000 0.11591 -2.15433 D41 2.31203 0.00853 0.01625 0.00000 0.00950 2.32153 D42 0.53609 -0.02353 -0.12486 0.00000 -0.12245 0.41364 D43 1.91803 0.02185 0.13678 0.00000 0.11705 2.03507 D44 0.21711 0.00810 0.00782 0.00000 0.01064 0.22775 D45 -1.55883 -0.02396 -0.13329 0.00000 -0.12131 -1.68014 D46 0.29005 -0.02350 -0.17878 0.00000 -0.16357 0.12649 D47 1.95409 -0.00078 -0.08116 0.00000 -0.09172 1.86236 D48 -2.49736 0.02118 0.11218 0.00000 0.11346 -2.38389 D49 2.47856 -0.02922 -0.14773 0.00000 -0.11423 2.36433 D50 -2.14059 -0.00650 -0.05012 0.00000 -0.04239 -2.18298 D51 -0.30885 0.01545 0.14322 0.00000 0.16279 -0.14605 D52 2.60656 -0.01605 -0.09052 0.00000 -0.07659 2.52997 D53 -2.01259 0.00667 0.00710 0.00000 -0.00475 -2.01734 D54 -0.18085 0.02862 0.20044 0.00000 0.20044 0.01959 Item Value Threshold Converged? Maximum Force 0.039777 0.000450 NO RMS Force 0.013639 0.000300 NO Maximum Displacement 0.550214 0.001800 NO RMS Displacement 0.121571 0.001200 NO Predicted change in Energy=-4.081822D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.255307 0.135334 0.034824 2 6 0 -6.836844 0.092605 -0.078411 3 6 0 -6.134505 1.396399 -0.087591 4 6 0 -6.879696 2.603696 -0.007649 5 6 0 -8.270722 2.577086 0.070797 6 6 0 -8.951784 1.346562 0.097905 7 1 0 -8.810944 -0.802007 0.071828 8 1 0 -6.356411 3.560148 0.007435 9 1 0 -8.829854 3.509815 0.132967 10 1 0 -10.039297 1.336036 0.178234 11 6 0 -4.533876 1.503651 -0.033555 12 1 0 -4.041804 1.792838 -1.042600 13 1 0 -4.268823 2.290922 0.646347 14 6 0 -6.211518 -1.402146 -0.071536 15 1 0 -5.909589 -2.059313 -0.991426 16 1 0 -7.141746 -1.924687 -0.027665 17 16 0 -4.235027 -0.368381 -0.224329 18 8 0 -3.686103 -0.570776 1.188938 19 8 0 -3.104649 -0.792004 -1.135043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423617 0.000000 3 C 2.470440 1.480960 0.000000 4 C 2.826114 2.512453 1.421009 0.000000 5 C 2.442066 2.872441 2.445921 1.393490 0.000000 6 C 1.398619 2.465050 2.823820 2.425918 1.406688 7 H 1.090280 2.172551 3.467237 3.915974 3.422004 8 H 3.916109 3.501720 2.177173 1.090346 2.152907 9 H 3.424450 3.961577 3.432212 2.154981 1.089255 10 H 2.155197 3.444952 3.914295 3.409485 2.163239 11 C 3.965603 2.701244 1.605127 2.591069 3.889366 12 H 4.654220 3.410674 2.334224 3.127658 4.442796 13 H 4.573027 3.457253 2.195360 2.709649 4.053189 14 C 2.559732 1.620296 2.799650 4.061688 4.482730 15 H 3.372248 2.514786 3.579029 4.863391 5.310317 16 H 2.342565 2.040836 3.470986 4.536003 4.642224 17 S 4.059992 2.646365 2.596375 3.984277 5.004968 18 O 4.765311 3.460262 3.390276 4.659198 5.672566 19 O 5.362632 3.978478 3.881532 5.201228 6.284356 6 7 8 9 10 6 C 0.000000 7 H 2.153338 0.000000 8 H 3.412347 5.005724 0.000000 9 H 2.166970 4.312297 2.477138 0.000000 10 H 1.090526 2.468076 4.305751 2.487994 0.000000 11 C 4.422654 4.860090 2.748180 4.744244 5.512041 12 H 5.060417 5.542551 3.095701 5.220669 6.137509 13 H 4.808610 5.525138 2.525306 4.748923 5.867649 14 C 3.884992 2.671654 4.965037 5.569997 4.712952 15 H 4.694846 3.336044 5.725008 6.388066 5.472750 16 H 3.740733 2.014083 5.540885 5.692919 4.366980 17 S 5.029181 4.605948 4.470719 6.023329 6.062726 18 O 5.709110 5.250276 5.058758 6.650148 6.709733 19 O 6.346859 5.832534 5.551616 7.272652 7.371743 11 12 13 14 15 11 C 0.000000 12 H 1.159283 0.000000 13 H 1.073460 1.775435 0.000000 14 C 3.355529 3.982279 4.234167 0.000000 15 H 3.937615 4.281391 4.929397 1.170140 0.000000 16 H 4.307496 4.945678 5.145808 1.067848 1.570086 17 S 1.905310 2.319002 2.798412 2.235740 2.500369 18 O 2.552735 3.270009 2.970401 2.942395 3.451611 19 O 2.919931 2.751039 3.746076 3.340053 3.081296 16 17 18 19 16 H 0.000000 17 S 3.302996 0.000000 18 O 3.905722 1.529577 0.000000 19 O 4.336752 1.512154 2.405809 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021784 1.363099 0.012311 2 6 0 0.728023 0.772196 -0.048515 3 6 0 0.677518 -0.707603 -0.078307 4 6 0 1.883865 -1.458519 -0.067508 5 6 0 3.120651 -0.817187 -0.038011 6 6 0 3.185479 0.587257 0.007876 7 1 0 2.104918 2.449056 0.062281 8 1 0 1.840647 -2.548009 -0.067284 9 1 0 4.037824 -1.404710 -0.028666 10 1 0 4.157870 1.079155 0.049551 11 6 0 -0.704751 -1.516437 0.029183 12 1 0 -1.064900 -1.978605 -0.971132 13 1 0 -0.560251 -2.349890 0.690086 14 6 0 -0.494455 1.832493 0.033192 15 1 0 -1.100071 2.300974 -0.851670 16 1 0 0.108272 2.713508 0.062055 17 16 0 -1.811872 0.029998 -0.084953 18 8 0 -2.325555 -0.054863 1.353287 19 8 0 -3.054825 -0.079291 -0.939198 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2438897 0.6465495 0.5523879 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 331.8011413370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Cheletropic\inital_products_chele.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.001788 -0.000448 0.005593 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) = 0.142992658931 A.U. after 19 cycles NFock= 18 Conv=0.76D-08 -V/T= 1.0042 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 0.018805304 0.007501815 -0.002760904 2 6 0.029692012 -0.003915224 -0.009167334 3 6 0.018936824 -0.025841461 0.004901072 4 6 0.013430590 -0.023732441 -0.000653131 5 6 -0.002130621 -0.008836622 0.000382822 6 6 0.006436803 0.001697558 -0.000194097 7 1 0.000131773 0.000331058 0.000337149 8 1 0.000639274 -0.001500323 -0.000537871 9 1 -0.000271567 -0.000319409 -0.000483399 10 1 0.000328472 0.000122024 -0.000072975 11 6 -0.077161109 -0.043646616 -0.087467329 12 1 -0.015523373 0.006936140 0.019892175 13 1 0.013156799 -0.016512123 0.017608330 14 6 0.018725114 0.107629147 -0.088820303 15 1 -0.007109547 0.032639931 0.015177555 16 1 0.008761642 -0.028502683 0.045327850 17 16 0.073691222 -0.023385525 0.135977019 18 8 -0.032380606 -0.000767318 -0.053831548 19 8 -0.068159005 0.020102073 0.004384921 ------------------------------------------------------------------- Cartesian Forces: Max 0.135977019 RMS 0.036961452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065502617 RMS 0.017856504 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00741 0.00907 0.01129 0.01258 0.01548 Eigenvalues --- 0.02153 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02157 0.03232 0.03750 0.04658 0.06048 Eigenvalues --- 0.07317 0.07475 0.08906 0.09820 0.11911 Eigenvalues --- 0.12332 0.15995 0.15998 0.15999 0.16000 Eigenvalues --- 0.17824 0.18898 0.21998 0.22152 0.22711 Eigenvalues --- 0.24251 0.24527 0.26281 0.27532 0.31946 Eigenvalues --- 0.33709 0.33717 0.33726 0.33726 0.37191 Eigenvalues --- 0.37230 0.37230 0.38115 0.41372 0.42275 Eigenvalues --- 0.45734 0.46451 0.46471 0.47176 0.91267 Eigenvalues --- 0.98851 RFO step: Lambda=-8.83921283D-02 EMin= 7.40849290D-03 Quartic linear search produced a step of -0.26341. Iteration 1 RMS(Cart)= 0.07796759 RMS(Int)= 0.00889723 Iteration 2 RMS(Cart)= 0.01172875 RMS(Int)= 0.00185062 Iteration 3 RMS(Cart)= 0.00003785 RMS(Int)= 0.00184871 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00184871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69025 -0.01961 -0.00643 -0.03043 -0.03679 2.65345 R2 2.64301 -0.01015 -0.00093 -0.01299 -0.01401 2.62900 R3 2.06033 -0.00034 0.00210 -0.00115 0.00095 2.06128 R4 2.79861 -0.05869 -0.01733 -0.10315 -0.11972 2.67889 R5 3.06192 -0.06241 -0.01374 -0.15884 -0.17218 2.88974 R6 2.68532 -0.02746 -0.00568 -0.04211 -0.04772 2.63760 R7 3.03325 -0.06550 -0.00660 -0.16400 -0.17029 2.86296 R8 2.63331 -0.00398 0.00033 -0.00436 -0.00410 2.62922 R9 2.06046 -0.00102 0.00210 -0.00234 -0.00024 2.06022 R10 2.65826 -0.01467 -0.00265 -0.01803 -0.02083 2.63742 R11 2.05839 -0.00016 0.00237 -0.00070 0.00167 2.06006 R12 2.06079 -0.00033 0.00204 -0.00101 0.00104 2.06183 R13 2.19073 -0.02217 -0.02010 -0.03768 -0.05779 2.13294 R14 2.02855 0.00229 -0.00078 0.00388 0.00310 2.03165 R15 3.60051 -0.04993 -0.03834 -0.09367 -0.13257 3.46794 R16 2.21124 -0.03210 -0.02255 -0.05519 -0.07774 2.13350 R17 2.01794 0.00818 0.00048 0.01180 0.01228 2.03022 R18 4.22494 -0.06381 -0.10914 -0.17714 -0.28672 3.93821 R19 2.89048 -0.06126 -0.02017 -0.05279 -0.07296 2.81752 R20 2.85756 -0.05922 -0.01174 -0.05503 -0.06677 2.79079 A1 2.12440 0.00151 -0.00344 0.00222 -0.00107 2.12332 A2 2.07679 -0.00067 0.00202 -0.00079 0.00115 2.07794 A3 2.08200 -0.00083 0.00142 -0.00142 -0.00009 2.08190 A4 2.03376 0.00523 0.00709 0.00939 0.01643 2.05019 A5 1.99532 -0.00589 0.00439 0.00109 0.00482 2.00014 A6 2.25126 0.00054 -0.01113 -0.01095 -0.02143 2.22983 A7 2.09315 0.00618 -0.00047 0.01329 0.01267 2.10582 A8 2.13121 0.00036 0.00718 -0.01178 -0.00419 2.12702 A9 2.05361 -0.00648 -0.00597 -0.00053 -0.00684 2.04677 A10 2.10648 0.00130 -0.00111 0.00048 -0.00049 2.10599 A11 2.08791 -0.00201 0.00057 -0.00442 -0.00394 2.08397 A12 2.08869 0.00073 0.00057 0.00405 0.00453 2.09321 A13 2.09566 -0.00636 0.00007 -0.01108 -0.01109 2.08456 A14 2.09355 0.00357 0.00003 0.00678 0.00685 2.10040 A15 2.09374 0.00280 -0.00006 0.00439 0.00437 2.09811 A16 2.11250 -0.00782 -0.00206 -0.01413 -0.01627 2.09623 A17 2.08468 0.00403 0.00113 0.00746 0.00863 2.09331 A18 2.08597 0.00379 0.00094 0.00665 0.00763 2.09360 A19 1.99395 -0.00500 -0.00737 -0.02145 -0.02571 1.96824 A20 1.89289 0.00660 0.01152 0.03026 0.04064 1.93353 A21 1.65830 0.01030 -0.03657 0.04854 0.01153 1.66983 A22 1.83748 0.00252 0.00737 -0.00035 0.00744 1.84492 A23 1.66229 0.01201 -0.03342 0.09844 0.06517 1.72746 A24 2.41174 -0.02719 0.04812 -0.15379 -0.10322 2.30852 A25 2.23235 -0.01248 -0.03425 -0.06913 -0.09374 2.13862 A26 1.68646 -0.01034 0.03634 -0.06024 -0.02317 1.66329 A27 1.48503 0.00768 -0.01151 0.04663 0.03819 1.52322 A28 1.55305 0.00841 0.03850 0.01699 0.05250 1.60555 A29 1.54864 -0.00493 -0.07644 0.00208 -0.07241 1.47623 A30 3.10113 0.00347 -0.03817 0.01877 -0.02114 3.08000 A31 1.88473 -0.01691 0.04101 -0.05549 -0.01640 1.86833 A32 1.66472 0.01945 -0.01470 0.10250 0.08662 1.75134 A33 2.04071 0.00863 0.00223 -0.00776 -0.01027 2.03044 A34 1.76495 -0.00049 -0.02519 0.01693 -0.00780 1.75714 A35 2.18031 -0.01018 -0.01053 -0.07007 -0.07698 2.10334 A36 1.82464 0.01173 -0.02369 0.09877 0.07605 1.90070 D1 0.02901 -0.00143 -0.00304 -0.00757 -0.01042 0.01859 D2 3.09697 -0.00307 0.00176 -0.01417 -0.01377 3.08320 D3 -3.11400 -0.00001 -0.00271 0.00057 -0.00177 -3.11577 D4 -0.04604 -0.00166 0.00210 -0.00603 -0.00512 -0.05116 D5 -0.01604 -0.00003 0.00154 0.00100 0.00215 -0.01389 D6 3.13507 0.00058 0.00069 0.00310 0.00368 3.13875 D7 3.12697 -0.00145 0.00120 -0.00716 -0.00651 3.12046 D8 -0.00510 -0.00084 0.00036 -0.00507 -0.00499 -0.01009 D9 -0.01737 0.00251 0.00206 0.01087 0.01313 -0.00425 D10 3.01203 0.00282 0.01121 0.02134 0.03207 3.04411 D11 -3.07261 0.00471 -0.00426 0.01780 0.01534 -3.05727 D12 -0.04321 0.00502 0.00489 0.02828 0.03429 -0.00892 D13 1.68711 0.00238 0.06106 -0.00976 0.05461 1.74172 D14 0.04845 0.00189 -0.00295 0.02771 0.02175 0.07019 D15 -3.12055 0.00416 -0.03270 0.04087 0.00690 -3.11365 D16 -1.53927 0.00067 0.06736 -0.01621 0.05298 -1.48629 D17 3.10525 0.00018 0.00335 0.02126 0.02011 3.12536 D18 -0.06374 0.00245 -0.02640 0.03442 0.00526 -0.05848 D19 -0.00748 -0.00201 0.00047 -0.00751 -0.00741 -0.01489 D20 3.11809 -0.00030 0.00249 0.00082 0.00307 3.12116 D21 -3.04181 -0.00270 -0.00884 -0.01675 -0.02561 -3.06741 D22 0.08377 -0.00098 -0.00682 -0.00843 -0.01512 0.06864 D23 1.84353 0.00799 -0.03214 0.05051 0.01908 1.86261 D24 -2.39650 0.01259 -0.01963 0.05755 0.03980 -2.35670 D25 0.13217 -0.00936 0.02065 -0.07790 -0.05373 0.07844 D26 -1.40783 0.00905 -0.02298 0.06163 0.03861 -1.36921 D27 0.63533 0.01365 -0.01047 0.06868 0.05933 0.69466 D28 -3.11918 -0.00830 0.02981 -0.06678 -0.03420 3.12980 D29 0.02172 0.00025 -0.00219 0.00018 -0.00181 0.01991 D30 3.14016 0.00105 0.00037 0.00470 0.00516 -3.13786 D31 -3.10385 -0.00144 -0.00421 -0.00807 -0.01228 -3.11612 D32 0.01460 -0.00064 -0.00165 -0.00355 -0.00530 0.00930 D33 -0.01036 0.00091 0.00126 0.00338 0.00467 -0.00569 D34 3.12170 0.00030 0.00211 0.00130 0.00315 3.12486 D35 -3.12880 0.00010 -0.00130 -0.00117 -0.00233 -3.13113 D36 0.00326 -0.00051 -0.00045 -0.00326 -0.00385 -0.00058 D37 -0.14789 0.01097 -0.04046 0.08914 0.04940 -0.09849 D38 -1.95521 0.00752 -0.01243 0.04425 0.03019 -1.92502 D39 2.42009 -0.01954 0.02233 -0.12626 -0.10823 2.31186 D40 -2.15433 0.01290 -0.03053 0.09027 0.06315 -2.09118 D41 2.32153 0.00945 -0.00250 0.04538 0.04394 2.36547 D42 0.41364 -0.01761 0.03225 -0.12513 -0.09448 0.31917 D43 2.03507 0.01294 -0.03083 0.07404 0.04638 2.08145 D44 0.22775 0.00949 -0.00280 0.02915 0.02717 0.25492 D45 -1.68014 -0.01757 0.03195 -0.14136 -0.11124 -1.79138 D46 0.12649 -0.00906 0.04308 -0.07718 -0.03518 0.09130 D47 1.86236 0.00751 0.02416 0.02574 0.05132 1.91369 D48 -2.38389 0.01706 -0.02989 0.13363 0.10159 -2.28230 D49 2.36433 -0.02176 0.03009 -0.15162 -0.12544 2.23889 D50 -2.18298 -0.00519 0.01117 -0.04870 -0.03893 -2.22191 D51 -0.14605 0.00436 -0.04288 0.05920 0.01134 -0.13471 D52 2.52997 -0.01270 0.02017 -0.06890 -0.04931 2.48066 D53 -2.01734 0.00388 0.00125 0.03402 0.03719 -1.98015 D54 0.01959 0.01342 -0.05280 0.14192 0.08746 0.10705 Item Value Threshold Converged? Maximum Force 0.065503 0.000450 NO RMS Force 0.017857 0.000300 NO Maximum Displacement 0.447389 0.001800 NO RMS Displacement 0.085933 0.001200 NO Predicted change in Energy=-6.421825D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.192053 0.125406 0.028208 2 6 0 -6.791377 0.109984 -0.069242 3 6 0 -6.123179 1.360142 -0.084235 4 6 0 -6.843783 2.553158 -0.009533 5 6 0 -8.233128 2.539576 0.063333 6 6 0 -8.906908 1.317527 0.085528 7 1 0 -8.730909 -0.822208 0.066500 8 1 0 -6.307974 3.502604 -0.003327 9 1 0 -8.790913 3.474611 0.117996 10 1 0 -9.995353 1.296787 0.158347 11 6 0 -4.611611 1.459542 -0.060924 12 1 0 -4.178523 1.766004 -1.057161 13 1 0 -4.289341 2.208880 0.639416 14 6 0 -6.166589 -1.285437 -0.040265 15 1 0 -5.836720 -1.822565 -0.976922 16 1 0 -7.102417 -1.812817 -0.022418 17 16 0 -4.309358 -0.347777 -0.161093 18 8 0 -3.779486 -0.606909 1.208238 19 8 0 -3.308875 -0.790729 -1.152974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404147 0.000000 3 C 2.411940 1.417606 0.000000 4 C 2.777271 2.444465 1.395757 0.000000 5 C 2.414775 2.828274 2.421719 1.391321 0.000000 6 C 1.391206 2.440816 2.789225 2.406720 1.395663 7 H 1.090781 2.156198 3.403766 3.867831 3.398438 8 H 3.867327 3.427519 2.151938 1.090219 2.153622 9 H 3.403508 3.918407 3.410084 2.157928 1.090138 10 H 2.154288 3.424289 3.880282 3.396917 2.158469 11 C 3.821967 2.563739 1.515012 2.486208 3.781177 12 H 4.469677 3.247367 2.212012 2.969974 4.277118 13 H 4.466050 3.341817 2.146390 2.657976 3.999336 14 C 2.469346 1.529183 2.646300 3.897992 4.348797 15 H 3.217526 2.338803 3.317917 4.593144 5.084602 16 H 2.224090 1.948359 3.321204 4.373648 4.497686 17 S 3.916000 2.525549 2.492557 3.855088 4.876796 18 O 4.625960 3.349235 3.321547 4.567155 5.571903 19 O 5.106851 3.756805 3.699833 4.998461 6.067834 6 7 8 9 10 6 C 0.000000 7 H 2.147045 0.000000 8 H 3.396603 4.957770 0.000000 9 H 2.160444 4.297546 2.486059 0.000000 10 H 1.091076 2.469290 4.299829 2.489020 0.000000 11 C 4.300138 4.710757 2.656137 4.643175 5.390663 12 H 4.885129 5.355900 2.942941 5.057120 5.960967 13 H 4.735317 5.407703 2.482280 4.705114 5.798440 14 C 3.781612 2.608010 4.790270 5.437846 4.622419 15 H 4.518299 3.235085 5.433911 6.163292 5.321036 16 H 3.614815 1.908192 5.374495 5.552263 4.251046 17 S 4.896072 4.452751 4.341058 5.896852 5.927661 18 O 5.590562 5.085912 4.974860 6.554528 6.585084 19 O 6.108731 5.557567 5.361808 7.061248 7.126449 11 12 13 14 15 11 C 0.000000 12 H 1.128703 0.000000 13 H 1.075101 1.756927 0.000000 14 C 3.154884 3.781239 4.024460 0.000000 15 H 3.621073 3.953970 4.610800 1.129002 0.000000 16 H 4.112655 4.735801 4.952320 1.074348 1.585296 17 S 1.835155 2.299592 2.679125 2.084013 2.274513 18 O 2.563869 3.304842 2.917564 2.778024 3.238047 19 O 2.820180 2.702287 3.629275 3.106346 2.735997 16 17 18 19 16 H 0.000000 17 S 3.157017 0.000000 18 O 3.743073 1.490966 0.000000 19 O 4.088249 1.476821 2.414661 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 1.921830 1.355373 -0.001553 2 6 0 0.665293 0.730621 -0.050829 3 6 0 0.640045 -0.686627 -0.070245 4 6 0 1.827402 -1.419934 -0.046150 5 6 0 3.059658 -0.774446 -0.020419 6 6 0 3.102966 0.620307 0.005391 7 1 0 1.970834 2.444299 0.038967 8 1 0 1.783734 -2.509272 -0.042351 9 1 0 3.983882 -1.352355 -0.005178 10 1 0 4.064377 1.134925 0.041490 11 6 0 -0.657930 -1.464601 0.002421 12 1 0 -0.943563 -1.931046 -0.984906 13 1 0 -0.574916 -2.281119 0.696861 14 6 0 -0.524897 1.687358 0.029808 15 1 0 -1.100677 2.018491 -0.883140 16 1 0 0.067758 2.583448 0.027215 17 16 0 -1.754158 0.006295 -0.048011 18 8 0 -2.288272 -0.010013 1.343908 19 8 0 -2.885616 -0.052037 -0.995323 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3771424 0.6873767 0.5921425 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 338.4670144367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Cheletropic\inital_products_chele.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.003883 0.002609 -0.003757 Ang= 0.69 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) = 0.660168764365E-01 A.U. after 19 cycles NFock= 18 Conv=0.41D-08 -V/T= 1.0019 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 -0.007711393 0.003448287 -0.000833472 2 6 0.006190349 -0.011177755 -0.005777617 3 6 0.011615933 0.000522295 0.004015292 4 6 -0.001939627 0.005296763 -0.000629099 5 6 -0.002487651 0.003899872 0.000202208 6 6 -0.004596376 -0.000360758 0.000437786 7 1 -0.001233159 -0.000602787 0.000344926 8 1 -0.000240937 0.000783003 -0.000084860 9 1 0.000264578 -0.000225908 -0.000197696 10 1 0.000167606 -0.000033155 -0.000057646 11 6 -0.036913469 -0.043170302 -0.067161263 12 1 -0.004577772 0.012031743 0.006991880 13 1 0.013712356 -0.010163567 0.016238939 14 6 0.037026051 0.091081516 -0.084817968 15 1 -0.012096381 0.007997398 -0.000391658 16 1 0.011827845 -0.039710279 0.042062024 17 16 0.057122287 -0.038599680 0.128463364 18 8 -0.017417463 0.003262841 -0.036881760 19 8 -0.048712777 0.015720472 -0.001923381 ------------------------------------------------------------------- Cartesian Forces: Max 0.128463364 RMS 0.031095672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044496810 RMS 0.010425734 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.70D-02 DEPred=-6.42D-02 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 6.04D-01 DXNew= 8.4853D-01 1.8111D+00 Trust test= 1.20D+00 RLast= 6.04D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00735 0.00913 0.01121 0.01264 0.01552 Eigenvalues --- 0.02153 0.02154 0.02155 0.02155 0.02155 Eigenvalues --- 0.02156 0.03554 0.03877 0.04685 0.06181 Eigenvalues --- 0.06833 0.07412 0.08466 0.09615 0.11252 Eigenvalues --- 0.12422 0.13990 0.15998 0.15999 0.16000 Eigenvalues --- 0.16013 0.17167 0.21350 0.21999 0.22543 Eigenvalues --- 0.23737 0.24476 0.26177 0.30709 0.31922 Eigenvalues --- 0.33709 0.33719 0.33726 0.33732 0.37178 Eigenvalues --- 0.37222 0.37244 0.38264 0.41927 0.42252 Eigenvalues --- 0.45420 0.46441 0.46470 0.57892 0.87207 Eigenvalues --- 0.97292 RFO step: Lambda=-4.29538714D-02 EMin= 7.35018650D-03 Quartic linear search produced a step of 0.68538. Iteration 1 RMS(Cart)= 0.07656794 RMS(Int)= 0.01386402 Iteration 2 RMS(Cart)= 0.01762417 RMS(Int)= 0.00457568 Iteration 3 RMS(Cart)= 0.00010754 RMS(Int)= 0.00457058 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00457058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65345 0.01202 -0.02522 0.04829 0.02294 2.67639 R2 2.62900 0.00382 -0.00960 0.01765 0.00811 2.63711 R3 2.06128 0.00114 0.00065 0.00553 0.00618 2.06745 R4 2.67889 -0.00999 -0.08205 0.00936 -0.07579 2.60310 R5 2.88974 -0.00601 -0.11801 0.05284 -0.06659 2.82315 R6 2.63760 0.00870 -0.03271 0.04336 0.01059 2.64819 R7 2.86296 -0.01468 -0.11672 0.01607 -0.10227 2.76069 R8 2.62922 0.00361 -0.00281 0.01304 0.01036 2.63958 R9 2.06022 0.00056 -0.00017 0.00379 0.00362 2.06384 R10 2.63742 0.00331 -0.01428 0.01818 0.00410 2.64153 R11 2.06006 -0.00034 0.00114 -0.00061 0.00053 2.06059 R12 2.06183 -0.00017 0.00071 0.00017 0.00088 2.06271 R13 2.13294 -0.00466 -0.03961 -0.00245 -0.04206 2.09088 R14 2.03165 0.00760 0.00212 0.02590 0.02803 2.05967 R15 3.46794 -0.02624 -0.09086 -0.06632 -0.15505 3.31289 R16 2.13350 -0.00701 -0.05328 -0.00304 -0.05632 2.07718 R17 2.03022 0.00989 0.00842 0.03074 0.03916 2.06938 R18 3.93821 -0.04450 -0.19651 -0.11736 -0.31140 3.62681 R19 2.81752 -0.04063 -0.05001 -0.04517 -0.09518 2.72234 R20 2.79079 -0.03642 -0.04576 -0.04045 -0.08621 2.70458 A1 2.12332 0.00099 -0.00074 0.00299 0.00166 2.12498 A2 2.07794 0.00033 0.00079 0.00444 0.00550 2.08344 A3 2.08190 -0.00132 -0.00006 -0.00745 -0.00725 2.07465 A4 2.05019 -0.00209 0.01126 -0.01429 -0.00240 2.04779 A5 2.00014 0.01064 0.00330 0.06260 0.06776 2.06790 A6 2.22983 -0.00861 -0.01469 -0.04779 -0.06502 2.16481 A7 2.10582 0.00329 0.00869 0.01068 0.02008 2.12590 A8 2.12702 -0.01242 -0.00287 -0.06060 -0.06680 2.06022 A9 2.04677 0.00926 -0.00469 0.05180 0.04905 2.09582 A10 2.10599 -0.00029 -0.00033 -0.00431 -0.00511 2.10088 A11 2.08397 0.00075 -0.00270 0.00962 0.00711 2.09108 A12 2.09321 -0.00045 0.00310 -0.00529 -0.00200 2.09121 A13 2.08456 -0.00112 -0.00760 0.00034 -0.00744 2.07712 A14 2.10040 0.00044 0.00469 -0.00192 0.00284 2.10324 A15 2.09811 0.00069 0.00299 0.00163 0.00469 2.10280 A16 2.09623 -0.00077 -0.01115 0.00470 -0.00669 2.08954 A17 2.09331 0.00034 0.00592 -0.00291 0.00312 2.09643 A18 2.09360 0.00042 0.00523 -0.00179 0.00356 2.09716 A19 1.96824 -0.00527 -0.01762 -0.01295 -0.04093 1.92731 A20 1.93353 0.00292 0.02785 0.02552 0.05691 1.99044 A21 1.66983 0.01589 0.00790 0.08122 0.08916 1.75899 A22 1.84492 0.00152 0.00510 -0.01234 -0.00259 1.84233 A23 1.72746 0.01149 0.04467 0.07412 0.11999 1.84745 A24 2.30852 -0.02624 -0.07075 -0.14788 -0.21677 2.09175 A25 2.13862 -0.00564 -0.06424 -0.02844 -0.09236 2.04626 A26 1.66329 -0.01197 -0.01588 -0.05093 -0.06966 1.59363 A27 1.52322 0.01312 0.02618 0.06653 0.09657 1.61979 A28 1.60555 -0.00212 0.03599 -0.06702 -0.03506 1.57049 A29 1.47623 0.00075 -0.04963 0.04783 0.00295 1.47918 A30 3.08000 -0.00154 -0.01449 -0.02062 -0.03623 3.04376 A31 1.86833 -0.00643 -0.01124 -0.02647 -0.04822 1.82011 A32 1.75134 0.01239 0.05937 0.07097 0.12982 1.88117 A33 2.03044 -0.00063 -0.00704 -0.03995 -0.07887 1.95157 A34 1.75714 0.00635 -0.00535 0.07636 0.07275 1.82990 A35 2.10334 -0.01408 -0.05276 -0.08856 -0.15740 1.94594 A36 1.90070 0.00943 0.05213 0.06078 0.11990 2.02060 D1 0.01859 -0.00108 -0.00714 -0.00556 -0.01277 0.00582 D2 3.08320 -0.00226 -0.00944 -0.00131 -0.01125 3.07195 D3 -3.11577 -0.00005 -0.00121 -0.00242 -0.00353 -3.11930 D4 -0.05116 -0.00123 -0.00351 0.00184 -0.00201 -0.05317 D5 -0.01389 -0.00006 0.00148 0.00245 0.00394 -0.00994 D6 3.13875 0.00038 0.00252 0.00183 0.00430 -3.14014 D7 3.12046 -0.00108 -0.00446 -0.00066 -0.00520 3.11526 D8 -0.01009 -0.00065 -0.00342 -0.00127 -0.00484 -0.01494 D9 -0.00425 0.00174 0.00900 0.00410 0.01300 0.00875 D10 3.04411 0.00394 0.02198 0.03133 0.05262 3.09673 D11 -3.05727 0.00207 0.01051 -0.00664 0.00448 -3.05279 D12 -0.00892 0.00427 0.02350 0.02060 0.04410 0.03518 D13 1.74172 -0.00455 0.03743 -0.06136 -0.01967 1.72205 D14 0.07019 0.00666 0.01490 0.05645 0.06964 0.13984 D15 -3.11365 0.00568 0.00473 0.04308 0.04546 -3.06820 D16 -1.48629 -0.00539 0.03631 -0.05402 -0.01416 -1.50045 D17 3.12536 0.00582 0.01378 0.06380 0.07516 -3.08267 D18 -0.05848 0.00484 0.00360 0.05042 0.05097 -0.00751 D19 -0.01489 -0.00126 -0.00508 0.00042 -0.00437 -0.01927 D20 3.12116 -0.00018 0.00211 0.00375 0.00628 3.12745 D21 -3.06741 -0.00225 -0.01755 -0.01985 -0.03876 -3.10617 D22 0.06864 -0.00117 -0.01036 -0.01652 -0.02810 0.04054 D23 1.86261 0.00765 0.01308 0.03174 0.04419 1.90680 D24 -2.35670 0.00811 0.02728 0.02496 0.05127 -2.30543 D25 0.07844 -0.01115 -0.03683 -0.08405 -0.11889 -0.04045 D26 -1.36921 0.00953 0.02646 0.05625 0.08177 -1.28744 D27 0.69466 0.00999 0.04066 0.04947 0.08884 0.78351 D28 3.12980 -0.00928 -0.02344 -0.05954 -0.08132 3.04849 D29 0.01991 0.00006 -0.00124 -0.00356 -0.00518 0.01472 D30 -3.13786 0.00057 0.00354 -0.00017 0.00319 -3.13468 D31 -3.11612 -0.00103 -0.00841 -0.00696 -0.01587 -3.13199 D32 0.00930 -0.00053 -0.00363 -0.00357 -0.00750 0.00180 D33 -0.00569 0.00059 0.00320 0.00207 0.00520 -0.00049 D34 3.12486 0.00016 0.00216 0.00268 0.00484 3.12970 D35 -3.13113 0.00009 -0.00160 -0.00128 -0.00315 -3.13428 D36 -0.00058 -0.00035 -0.00264 -0.00067 -0.00351 -0.00409 D37 -0.09849 0.01167 0.03386 0.09640 0.13023 0.03174 D38 -1.92502 0.00203 0.02069 -0.00483 0.01843 -1.90659 D39 2.31186 -0.01712 -0.07418 -0.10599 -0.17508 2.13677 D40 -2.09118 0.01156 0.04328 0.07871 0.11493 -1.97626 D41 2.36547 0.00192 0.03012 -0.02252 0.00313 2.36860 D42 0.31917 -0.01724 -0.06475 -0.12368 -0.19038 0.12878 D43 2.08145 0.01509 0.03179 0.11986 0.14902 2.23047 D44 0.25492 0.00545 0.01863 0.01863 0.03722 0.29214 D45 -1.79138 -0.01371 -0.07624 -0.08253 -0.15629 -1.94768 D46 0.09130 -0.01014 -0.02411 -0.08716 -0.10725 -0.01595 D47 1.91369 0.00381 0.03518 0.01021 0.04563 1.95932 D48 -2.28230 0.01315 0.06963 0.09941 0.15756 -2.12474 D49 2.23889 -0.01782 -0.08597 -0.13118 -0.21086 2.02803 D50 -2.22191 -0.00387 -0.02668 -0.03381 -0.05798 -2.27989 D51 -0.13471 0.00547 0.00777 0.05538 0.05395 -0.08076 D52 2.48066 -0.00962 -0.03380 -0.07475 -0.10211 2.37854 D53 -1.98015 0.00433 0.02549 0.02262 0.05077 -1.92938 D54 0.10705 0.01367 0.05995 0.11181 0.16269 0.26975 Item Value Threshold Converged? Maximum Force 0.044497 0.000450 NO RMS Force 0.010426 0.000300 NO Maximum Displacement 0.434585 0.001800 NO RMS Displacement 0.088857 0.001200 NO Predicted change in Energy=-5.884008D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.178218 0.125384 0.025420 2 6 0 -6.764425 0.123912 -0.058580 3 6 0 -6.130851 1.346885 -0.079352 4 6 0 -6.845625 2.550246 -0.009862 5 6 0 -8.240622 2.540023 0.060432 6 6 0 -8.909511 1.312746 0.078311 7 1 0 -8.714394 -0.827432 0.065424 8 1 0 -6.309125 3.501508 -0.015517 9 1 0 -8.799329 3.475217 0.108091 10 1 0 -9.998650 1.282718 0.144150 11 6 0 -4.670331 1.363332 -0.107945 12 1 0 -4.307245 1.702793 -1.096461 13 1 0 -4.219568 2.040565 0.617396 14 6 0 -6.049799 -1.187456 -0.019929 15 1 0 -5.737352 -1.618737 -0.981496 16 1 0 -6.996736 -1.733825 -0.082945 17 16 0 -4.321479 -0.353092 -0.033277 18 8 0 -3.766391 -0.633122 1.266256 19 8 0 -3.538848 -0.785887 -1.150646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416287 0.000000 3 C 2.386369 1.377501 0.000000 4 C 2.767130 2.428181 1.401360 0.000000 5 C 2.415699 2.833886 2.427808 1.396804 0.000000 6 C 1.395498 2.456310 2.783339 2.408072 1.397835 7 H 1.094049 2.173203 3.379839 3.860917 3.400623 8 H 3.859197 3.408417 2.162928 1.092137 2.158912 9 H 3.407932 3.924266 3.418437 2.164820 1.090419 10 H 2.160438 3.441532 3.874783 3.401752 2.162981 11 C 3.722307 2.433892 1.460892 2.479977 3.762968 12 H 4.327963 3.099644 2.118187 2.888295 4.184592 13 H 4.437259 3.256808 2.149338 2.747618 4.090054 14 C 2.501154 1.493944 2.536333 3.821499 4.324380 15 H 3.164437 2.223393 3.124679 4.421850 4.964600 16 H 2.205516 1.872365 3.200085 4.287359 4.453492 17 S 3.886749 2.489208 2.483117 3.847237 4.872225 18 O 4.645344 3.364000 3.364782 4.609120 5.616191 19 O 4.872094 3.524868 3.523474 4.833834 5.885157 6 7 8 9 10 6 C 0.000000 7 H 2.149092 0.000000 8 H 3.400220 4.952938 0.000000 9 H 2.165482 4.303699 2.493409 0.000000 10 H 1.091540 2.471486 4.308261 2.499344 0.000000 11 C 4.243571 4.602603 2.695549 4.642775 5.334888 12 H 4.765824 5.212962 2.900231 4.977073 5.840177 13 H 4.776600 5.360368 2.627010 4.826162 5.847742 14 C 3.799817 2.690161 4.696131 5.414501 4.660697 15 H 4.447400 3.253457 5.241846 6.042456 5.276758 16 H 3.600876 1.947797 5.280726 5.515430 4.261760 17 S 4.882367 4.419552 4.336934 5.892969 5.910806 18 O 5.625771 5.095340 5.020319 6.599263 6.615936 19 O 5.895644 5.316656 5.229217 6.885789 6.905408 11 12 13 14 15 11 C 0.000000 12 H 1.106449 0.000000 13 H 1.089932 1.749024 0.000000 14 C 2.901241 3.542450 3.765109 0.000000 15 H 3.285477 3.618146 4.272074 1.099199 0.000000 16 H 3.873650 4.480057 4.738055 1.095070 1.551349 17 S 1.753107 2.314568 2.482611 1.919227 2.122657 18 O 2.586767 3.366223 2.788367 2.678715 3.147779 19 O 2.643222 2.605168 3.402673 2.782922 2.357047 16 17 18 19 16 H 0.000000 17 S 3.010961 0.000000 18 O 3.669744 1.440599 0.000000 19 O 3.741064 1.431201 2.432391 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 1.878869 1.364786 0.009514 2 6 0 0.627155 0.704982 -0.051637 3 6 0 0.638782 -0.672238 -0.076908 4 6 0 1.834554 -1.401655 -0.033457 5 6 0 3.063917 -0.740265 0.014434 6 6 0 3.081428 0.657289 0.036294 7 1 0 1.907895 2.457612 0.052330 8 1 0 1.805199 -2.493365 -0.041909 9 1 0 3.995933 -1.305607 0.041805 10 1 0 4.031156 1.193117 0.084906 11 6 0 -0.644742 -1.369909 -0.082125 12 1 0 -0.826516 -1.836725 -1.068669 13 1 0 -0.711939 -2.181579 0.642188 14 6 0 -0.616844 1.529594 0.014330 15 1 0 -1.113770 1.767589 -0.936807 16 1 0 -0.036809 2.455659 -0.057375 17 16 0 -1.754219 -0.016300 0.018828 18 8 0 -2.349845 -0.032490 1.330427 19 8 0 -2.670450 0.003565 -1.080474 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4982917 0.7015722 0.6138271 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 342.6290334074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Cheletropic\inital_products_chele.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.004409 0.006891 -0.004749 Ang= -1.08 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) = 0.103842208617E-01 A.U. after 18 cycles NFock= 17 Conv=0.34D-08 -V/T= 1.0003 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 -0.008354123 0.003012651 0.000001889 2 6 -0.034926366 -0.011245876 0.001120105 3 6 -0.007493530 0.033991177 0.005920706 4 6 -0.009070567 0.008463194 -0.001024458 5 6 0.006043449 0.003476588 -0.000474880 6 6 0.000473645 -0.006508856 -0.000064765 7 1 0.000997995 0.001070950 -0.000026439 8 1 -0.000413169 -0.001248074 0.000205168 9 1 0.000790418 -0.000924481 0.000023640 10 1 0.001103323 -0.000201296 -0.000149955 11 6 0.006544928 -0.015236349 -0.028549485 12 1 0.004326645 0.011669681 -0.004521392 13 1 0.005883807 -0.000697060 0.008746531 14 6 0.020784677 0.072260893 -0.067267582 15 1 -0.012157981 -0.011206098 -0.019366468 16 1 0.016432679 -0.045726153 0.039365791 17 16 0.014091880 -0.045261057 0.087324420 18 8 0.003246799 0.003572978 -0.002276636 19 8 -0.008304510 0.000737187 -0.018986188 ------------------------------------------------------------------- Cartesian Forces: Max 0.087324420 RMS 0.022700137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027689384 RMS 0.007077935 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.56D-02 DEPred=-5.88D-02 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 8.31D-01 DXNew= 1.4270D+00 2.4917D+00 Trust test= 9.45D-01 RLast= 8.31D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00738 0.00921 0.01088 0.01271 0.01535 Eigenvalues --- 0.02153 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.03813 0.05006 0.05262 0.06380 Eigenvalues --- 0.06570 0.07550 0.08970 0.09450 0.10789 Eigenvalues --- 0.12198 0.14064 0.15578 0.15999 0.15999 Eigenvalues --- 0.16001 0.16017 0.21053 0.22000 0.22646 Eigenvalues --- 0.23810 0.24536 0.26197 0.30634 0.33182 Eigenvalues --- 0.33713 0.33720 0.33727 0.33759 0.37085 Eigenvalues --- 0.37222 0.37245 0.38841 0.42092 0.43649 Eigenvalues --- 0.46243 0.46440 0.47503 0.60447 0.89156 Eigenvalues --- 0.96926 RFO step: Lambda=-2.06734141D-02 EMin= 7.38093979D-03 Quartic linear search produced a step of 0.26069. Iteration 1 RMS(Cart)= 0.04589335 RMS(Int)= 0.00465303 Iteration 2 RMS(Cart)= 0.00299880 RMS(Int)= 0.00271626 Iteration 3 RMS(Cart)= 0.00001229 RMS(Int)= 0.00271606 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00271606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67639 0.00264 0.00598 -0.01321 -0.00739 2.66900 R2 2.63711 -0.00251 0.00211 -0.01586 -0.01372 2.62338 R3 2.06745 -0.00142 0.00161 -0.00596 -0.00435 2.06310 R4 2.60310 0.02586 -0.01976 0.04070 0.02009 2.62319 R5 2.82315 0.02769 -0.01736 0.06238 0.04399 2.86713 R6 2.64819 0.00555 0.00276 -0.00828 -0.00555 2.64264 R7 2.76069 0.02340 -0.02666 0.05573 0.02950 2.79019 R8 2.63958 -0.00370 0.00270 -0.01424 -0.01137 2.62820 R9 2.06384 -0.00129 0.00094 -0.00558 -0.00464 2.05920 R10 2.64153 0.00734 0.00107 0.00554 0.00679 2.64832 R11 2.06059 -0.00120 0.00014 -0.00368 -0.00354 2.05705 R12 2.06271 -0.00110 0.00023 -0.00368 -0.00345 2.05926 R13 2.09088 0.00904 -0.01096 0.01482 0.00386 2.09474 R14 2.05967 0.00782 0.00731 0.01880 0.02611 2.08578 R15 3.31289 0.01096 -0.04042 0.02521 -0.01417 3.29872 R16 2.07718 0.01788 -0.01468 0.03619 0.02151 2.09869 R17 2.06938 0.00634 0.01021 0.01827 0.02848 2.09786 R18 3.62681 -0.01212 -0.08118 -0.01734 -0.09850 3.52832 R19 2.72234 -0.00150 -0.02481 -0.00296 -0.02778 2.69456 R20 2.70458 0.01006 -0.02247 0.01009 -0.01238 2.69220 A1 2.12498 -0.00207 0.00043 -0.01061 -0.01058 2.11439 A2 2.08344 0.00068 0.00143 0.00112 0.00275 2.08619 A3 2.07465 0.00139 -0.00189 0.00952 0.00783 2.08248 A4 2.04779 -0.00224 -0.00063 0.00202 0.00196 2.04974 A5 2.06790 0.01107 0.01766 0.02516 0.04434 2.11224 A6 2.16481 -0.00882 -0.01695 -0.02625 -0.04539 2.11943 A7 2.12590 -0.00064 0.00523 0.00098 0.00610 2.13200 A8 2.06022 -0.01231 -0.01741 -0.03091 -0.04928 2.01094 A9 2.09582 0.01302 0.01279 0.03068 0.04409 2.13990 A10 2.10088 -0.00328 -0.00133 -0.01248 -0.01394 2.08695 A11 2.09108 0.00139 0.00185 0.00064 0.00255 2.09363 A12 2.09121 0.00189 -0.00052 0.01184 0.01137 2.10258 A13 2.07712 0.00371 -0.00194 0.00987 0.00803 2.08515 A14 2.10324 -0.00206 0.00074 -0.00530 -0.00462 2.09862 A15 2.10280 -0.00165 0.00122 -0.00456 -0.00339 2.09941 A16 2.08954 0.00452 -0.00174 0.01028 0.00849 2.09803 A17 2.09643 -0.00250 0.00081 -0.00642 -0.00558 2.09085 A18 2.09716 -0.00202 0.00093 -0.00383 -0.00288 2.09427 A19 1.92731 -0.00276 -0.01067 0.00591 -0.01178 1.91553 A20 1.99044 -0.00022 0.01484 -0.01235 0.00361 1.99405 A21 1.75899 0.00876 0.02324 0.03500 0.05656 1.81555 A22 1.84233 -0.00067 -0.00067 -0.00634 -0.00341 1.83892 A23 1.84745 0.00698 0.03128 0.05516 0.08597 1.93341 A24 2.09175 -0.01145 -0.05651 -0.06896 -0.12355 1.96821 A25 2.04626 -0.00072 -0.02408 -0.03161 -0.06036 1.98590 A26 1.59363 -0.00636 -0.01816 -0.01427 -0.03061 1.56302 A27 1.61979 0.01054 0.02518 0.03838 0.06495 1.68474 A28 1.57049 -0.01085 -0.00914 -0.07824 -0.08891 1.48158 A29 1.47918 0.00637 0.00077 0.06609 0.07220 1.55138 A30 3.04376 -0.00506 -0.00945 -0.01942 -0.03029 3.01347 A31 1.82011 0.00151 -0.01257 -0.01893 -0.03916 1.78095 A32 1.88117 0.00100 0.03384 0.01624 0.05034 1.93150 A33 1.95157 -0.00549 -0.02056 -0.03712 -0.07197 1.87959 A34 1.82990 0.00847 0.01897 0.06570 0.08604 1.91594 A35 1.94594 -0.01051 -0.04103 -0.05988 -0.11059 1.83535 A36 2.02060 0.00560 0.03126 0.03548 0.07242 2.09302 D1 0.00582 -0.00022 -0.00333 -0.00107 -0.00453 0.00129 D2 3.07195 -0.00044 -0.00293 0.01076 0.00785 3.07981 D3 -3.11930 -0.00001 -0.00092 -0.00341 -0.00438 -3.12368 D4 -0.05317 -0.00024 -0.00052 0.00841 0.00800 -0.04517 D5 -0.00994 0.00002 0.00103 0.00205 0.00321 -0.00673 D6 -3.14014 0.00006 0.00112 -0.00118 0.00001 -3.14013 D7 3.11526 -0.00019 -0.00136 0.00430 0.00302 3.11827 D8 -0.01494 -0.00016 -0.00126 0.00108 -0.00019 -0.01512 D9 0.00875 0.00021 0.00339 -0.00185 0.00152 0.01027 D10 3.09673 0.00208 0.01372 0.01530 0.02794 3.12466 D11 -3.05279 -0.00051 0.00117 -0.01692 -0.01517 -3.06796 D12 0.03518 0.00136 0.01150 0.00024 0.01124 0.04643 D13 1.72205 -0.00848 -0.00513 -0.05595 -0.05750 1.66455 D14 0.13984 0.00702 0.01815 0.04034 0.05489 0.19472 D15 -3.06820 0.00408 0.01185 0.03777 0.04944 -3.01876 D16 -1.50045 -0.00833 -0.00369 -0.04175 -0.04221 -1.54266 D17 -3.08267 0.00717 0.01959 0.05454 0.07018 -3.01249 D18 -0.00751 0.00423 0.01329 0.05197 0.06473 0.05722 D19 -0.01927 -0.00001 -0.00114 0.00393 0.00296 -0.01631 D20 3.12745 0.00016 0.00164 0.00393 0.00581 3.13325 D21 -3.10617 -0.00115 -0.01010 -0.01170 -0.02251 -3.12868 D22 0.04054 -0.00098 -0.00733 -0.01170 -0.01966 0.02088 D23 1.90680 0.00410 0.01152 0.02122 0.03270 1.93950 D24 -2.30543 0.00113 0.01337 0.00904 0.02238 -2.28305 D25 -0.04045 -0.00694 -0.03099 -0.05949 -0.08940 -0.12985 D26 -1.28744 0.00552 0.02132 0.03716 0.05802 -1.22943 D27 0.78351 0.00255 0.02316 0.02498 0.04769 0.83120 D28 3.04849 -0.00551 -0.02120 -0.04355 -0.06408 2.98441 D29 0.01472 -0.00012 -0.00135 -0.00273 -0.00429 0.01044 D30 -3.13468 0.00001 0.00083 -0.00061 0.00017 -3.13451 D31 -3.13199 -0.00029 -0.00414 -0.00277 -0.00718 -3.13917 D32 0.00180 -0.00016 -0.00195 -0.00064 -0.00272 -0.00093 D33 -0.00049 0.00013 0.00136 -0.00013 0.00125 0.00076 D34 3.12970 0.00010 0.00126 0.00308 0.00444 3.13414 D35 -3.13428 0.00001 -0.00082 -0.00225 -0.00320 -3.13748 D36 -0.00409 -0.00003 -0.00091 0.00096 -0.00001 -0.00410 D37 0.03174 0.00870 0.03395 0.08065 0.11504 0.14678 D38 -1.90659 -0.00187 0.00480 0.00883 0.01559 -1.89100 D39 2.13677 -0.00593 -0.04564 -0.02273 -0.06303 2.07374 D40 -1.97626 0.00581 0.02996 0.04119 0.06600 -1.91026 D41 2.36860 -0.00477 0.00081 -0.03063 -0.03346 2.33514 D42 0.12878 -0.00882 -0.04963 -0.06219 -0.11208 0.01670 D43 2.23047 0.00837 0.03885 0.04899 0.08628 2.31675 D44 0.29214 -0.00220 0.00970 -0.02283 -0.01318 0.27897 D45 -1.94768 -0.00626 -0.04074 -0.05438 -0.09180 -2.03948 D46 -0.01595 -0.00738 -0.02796 -0.07526 -0.10155 -0.11749 D47 1.95932 -0.00236 0.01189 -0.03918 -0.02781 1.93150 D48 -2.12474 0.00387 0.04107 0.01262 0.04694 -2.07780 D49 2.02803 -0.00887 -0.05497 -0.10947 -0.15910 1.86894 D50 -2.27989 -0.00386 -0.01511 -0.07338 -0.08536 -2.36525 D51 -0.08076 0.00238 0.01406 -0.02159 -0.01060 -0.09137 D52 2.37854 -0.00068 -0.02662 0.07197 0.04862 2.42716 D53 -1.92938 0.00433 0.01323 0.10805 0.12235 -1.80703 D54 0.26975 0.01057 0.04241 0.15985 0.19711 0.46685 Item Value Threshold Converged? Maximum Force 0.027689 0.000450 NO RMS Force 0.007078 0.000300 NO Maximum Displacement 0.171843 0.001800 NO RMS Displacement 0.046423 0.001200 NO Predicted change in Energy=-1.785512D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.192256 0.126166 0.033338 2 6 0 -6.782399 0.133470 -0.050647 3 6 0 -6.149521 1.368654 -0.077129 4 6 0 -6.860781 2.570903 -0.011591 5 6 0 -8.249258 2.543764 0.063788 6 6 0 -8.914579 1.310527 0.085648 7 1 0 -8.723997 -0.826493 0.073410 8 1 0 -6.326734 3.520617 -0.027324 9 1 0 -8.814153 3.473179 0.108604 10 1 0 -10.001847 1.279231 0.151602 11 6 0 -4.675319 1.318900 -0.142818 12 1 0 -4.331891 1.683398 -1.131730 13 1 0 -4.166636 1.959906 0.597868 14 6 0 -5.990981 -1.160780 -0.027504 15 1 0 -5.736177 -1.548058 -1.036703 16 1 0 -6.935166 -1.730314 -0.156180 17 16 0 -4.299873 -0.374026 0.057659 18 8 0 -3.720663 -0.612803 1.338554 19 8 0 -3.626267 -0.810462 -1.119374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412375 0.000000 3 C 2.393480 1.388134 0.000000 4 C 2.784166 2.439006 1.398424 0.000000 5 C 2.418461 2.823878 2.410319 1.390786 0.000000 6 C 1.388235 2.439310 2.770456 2.411657 1.401429 7 H 1.091748 2.169498 3.386630 3.875706 3.403543 8 H 3.873777 3.417740 2.159822 1.089684 2.158389 9 H 3.405131 3.912422 3.400557 2.155043 1.088544 10 H 2.148991 3.423232 3.860146 3.400197 2.162942 11 C 3.717861 2.419406 1.476503 2.522098 3.783651 12 H 4.322588 3.094512 2.124858 2.904765 4.185123 13 H 4.459475 3.255558 2.176473 2.828989 4.158598 14 C 2.550597 1.517222 2.534884 3.831745 4.339562 15 H 3.159167 2.212334 3.098200 4.391063 4.926425 16 H 2.250047 1.873009 3.197982 4.304289 4.476937 17 S 3.924465 2.536181 2.544857 3.903288 4.910313 18 O 4.716440 3.443985 3.439430 4.671105 5.665431 19 O 4.801487 3.463287 3.493084 4.808628 5.832902 6 7 8 9 10 6 C 0.000000 7 H 2.145537 0.000000 8 H 3.405026 4.965318 0.000000 9 H 2.165104 4.300761 2.491582 0.000000 10 H 1.089715 2.464364 4.308396 2.495169 0.000000 11 C 4.245421 4.587075 2.754645 4.672695 5.334806 12 H 4.756266 5.200241 2.928222 4.983213 5.827408 13 H 4.819443 5.367366 2.737282 4.912107 5.891702 14 C 3.829829 2.755233 4.693422 5.427928 4.698168 15 H 4.419663 3.268038 5.201834 5.999874 5.253719 16 H 3.636381 2.017304 5.287634 5.538686 4.307740 17 S 4.912638 4.447228 4.391314 5.931468 5.937557 18 O 5.678533 5.165230 5.073696 6.644672 6.666477 19 O 5.823824 5.235441 5.219516 6.838982 6.828632 11 12 13 14 15 11 C 0.000000 12 H 1.108489 0.000000 13 H 1.103749 1.759339 0.000000 14 C 2.809462 3.472930 3.668515 0.000000 15 H 3.184949 3.524679 4.176253 1.110581 0.000000 16 H 3.795365 4.402518 4.674513 1.110141 1.498703 17 S 1.745609 2.376692 2.399337 1.867104 2.153821 18 O 2.614824 3.427600 2.714099 2.705686 3.252513 19 O 2.566779 2.591794 3.303915 2.628074 2.236651 16 17 18 19 16 H 0.000000 17 S 2.971534 0.000000 18 O 3.717000 1.425900 0.000000 19 O 3.566888 1.424650 2.467668 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 1.885991 1.375242 0.039332 2 6 0 0.645423 0.705893 -0.048795 3 6 0 0.668900 -0.681239 -0.096036 4 6 0 1.862940 -1.407493 -0.046912 5 6 0 3.075264 -0.730593 0.032853 6 6 0 3.081300 0.670173 0.075536 7 1 0 1.906453 2.465350 0.095538 8 1 0 1.839169 -2.496452 -0.078743 9 1 0 4.011577 -1.284859 0.065024 10 1 0 4.025930 1.208984 0.145078 11 6 0 -0.655218 -1.330849 -0.165179 12 1 0 -0.791095 -1.799389 -1.160546 13 1 0 -0.798483 -2.146847 0.564125 14 6 0 -0.662245 1.474208 -0.008068 15 1 0 -1.074180 1.710759 -1.011932 16 1 0 -0.098286 2.423219 -0.125285 17 16 0 -1.782932 -0.017597 0.060169 18 8 0 -2.400305 -0.098923 1.342911 19 8 0 -2.588232 0.067516 -1.111955 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5046284 0.6950081 0.6127377 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 342.6008251413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Cheletropic\inital_products_chele.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.010549 0.003708 -0.001372 Ang= -1.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.918407535630E-02 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000354703 -0.005327282 0.000203776 2 6 -0.017664951 -0.008054185 0.003813131 3 6 0.005444659 0.016039214 0.003909958 4 6 -0.000593279 0.005119604 -0.001338967 5 6 -0.001570588 0.001629440 -0.000096772 6 6 -0.002731267 0.002129535 0.000032484 7 1 0.000330865 0.000145217 0.000012187 8 1 0.000045742 -0.000223414 0.000262271 9 1 -0.000358508 -0.000028584 0.000175169 10 1 -0.000251476 0.000421997 -0.000025062 11 6 0.003073080 0.000966265 -0.005449480 12 1 0.003663209 0.004278456 -0.002478249 13 1 -0.000211432 0.003236322 0.002232708 14 6 -0.001062147 0.073278689 -0.058872547 15 1 -0.009349671 -0.008325727 -0.017255277 16 1 0.020044958 -0.043221254 0.038972846 17 16 -0.016780948 -0.037968201 0.047690960 18 8 0.008058502 0.002308658 0.008149609 19 8 0.010267953 -0.006404749 -0.019938746 ------------------------------------------------------------------- Cartesian Forces: Max 0.073278689 RMS 0.018074014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023290195 RMS 0.005011206 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.96D-02 DEPred=-1.79D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.51D-01 DXNew= 2.4000D+00 1.6533D+00 Trust test= 1.10D+00 RLast= 5.51D-01 DXMaxT set to 1.65D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00750 0.00818 0.01055 0.01274 0.01515 Eigenvalues --- 0.02152 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.03640 0.05523 0.05839 0.06345 Eigenvalues --- 0.06518 0.08001 0.08959 0.09377 0.10317 Eigenvalues --- 0.13400 0.14359 0.15999 0.15999 0.16002 Eigenvalues --- 0.16012 0.17427 0.20944 0.22001 0.22629 Eigenvalues --- 0.23915 0.24569 0.26236 0.31393 0.32448 Eigenvalues --- 0.33715 0.33719 0.33731 0.33746 0.36805 Eigenvalues --- 0.37224 0.37422 0.37768 0.41888 0.42263 Eigenvalues --- 0.45320 0.46447 0.47198 0.52985 0.89543 Eigenvalues --- 0.97038 RFO step: Lambda=-1.49436758D-02 EMin= 7.49587123D-03 Quartic linear search produced a step of 0.52070. Iteration 1 RMS(Cart)= 0.05282164 RMS(Int)= 0.03451795 Iteration 2 RMS(Cart)= 0.00940696 RMS(Int)= 0.00761542 Iteration 3 RMS(Cart)= 0.00173596 RMS(Int)= 0.00682401 Iteration 4 RMS(Cart)= 0.00018537 RMS(Int)= 0.00682249 Iteration 5 RMS(Cart)= 0.00000448 RMS(Int)= 0.00682249 Iteration 6 RMS(Cart)= 0.00000034 RMS(Int)= 0.00682249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66900 0.00131 -0.00385 -0.00401 -0.00808 2.66092 R2 2.62338 0.00571 -0.00715 0.01355 0.00641 2.62979 R3 2.06310 -0.00029 -0.00226 -0.00033 -0.00259 2.06051 R4 2.62319 0.01697 0.01046 0.02861 0.03876 2.66195 R5 2.86713 0.01129 0.02290 0.01454 0.03542 2.90255 R6 2.64264 0.00478 -0.00289 0.00457 0.00169 2.64433 R7 2.79019 0.00798 0.01536 0.01047 0.02759 2.81777 R8 2.62820 0.00367 -0.00592 0.01019 0.00449 2.63269 R9 2.05920 -0.00018 -0.00241 -0.00009 -0.00250 2.05670 R10 2.64832 0.00377 0.00354 0.00476 0.00851 2.65683 R11 2.05705 0.00017 -0.00185 0.00168 -0.00017 2.05688 R12 2.05926 0.00024 -0.00180 0.00176 -0.00004 2.05922 R13 2.09474 0.00475 0.00201 0.00307 0.00508 2.09982 R14 2.08578 0.00328 0.01360 0.00950 0.02310 2.10888 R15 3.29872 0.01323 -0.00738 0.02919 0.02488 3.32361 R16 2.09869 0.01644 0.01120 0.03924 0.05044 2.14914 R17 2.09786 0.00061 0.01483 0.00242 0.01725 2.11511 R18 3.52832 -0.01024 -0.05129 -0.08845 -0.14241 3.38591 R19 2.69456 0.01021 -0.01446 0.00345 -0.01102 2.68354 R20 2.69220 0.02329 -0.00645 0.02534 0.01889 2.71109 A1 2.11439 -0.00162 -0.00551 -0.00978 -0.01581 2.09859 A2 2.08619 0.00058 0.00143 0.00333 0.00502 2.09121 A3 2.08248 0.00103 0.00408 0.00650 0.01085 2.09333 A4 2.04974 0.00045 0.00102 0.01093 0.01283 2.06257 A5 2.11224 0.00446 0.02309 0.01850 0.04456 2.15681 A6 2.11943 -0.00488 -0.02363 -0.02818 -0.05619 2.06324 A7 2.13200 -0.00161 0.00318 -0.00693 -0.00422 2.12778 A8 2.01094 -0.00359 -0.02566 -0.00507 -0.03077 1.98017 A9 2.13990 0.00522 0.02296 0.01221 0.03529 2.17519 A10 2.08695 -0.00118 -0.00726 -0.00389 -0.01116 2.07579 A11 2.09363 0.00045 0.00133 0.00003 0.00136 2.09500 A12 2.10258 0.00072 0.00592 0.00389 0.00982 2.11240 A13 2.08515 0.00193 0.00418 0.00592 0.01027 2.09542 A14 2.09862 -0.00063 -0.00240 0.00017 -0.00232 2.09630 A15 2.09941 -0.00130 -0.00176 -0.00610 -0.00795 2.09146 A16 2.09803 0.00202 0.00442 0.00381 0.00817 2.10620 A17 2.09085 -0.00057 -0.00291 0.00190 -0.00098 2.08987 A18 2.09427 -0.00145 -0.00150 -0.00570 -0.00717 2.08710 A19 1.91553 0.00067 -0.00614 0.01775 0.00802 1.92354 A20 1.99405 -0.00189 0.00188 -0.02877 -0.02807 1.96597 A21 1.81555 0.00081 0.02945 -0.00603 0.02184 1.83739 A22 1.83892 -0.00122 -0.00178 -0.00737 -0.00685 1.83207 A23 1.93341 0.00133 0.04476 0.01322 0.05661 1.99002 A24 1.96821 0.00045 -0.06433 0.01304 -0.04995 1.91826 A25 1.98590 -0.00095 -0.03143 -0.04191 -0.07838 1.90752 A26 1.56302 0.00595 -0.01594 0.08706 0.09019 1.65320 A27 1.68474 0.00573 0.03382 0.03020 0.06833 1.75307 A28 1.48158 -0.01371 -0.04630 -0.09940 -0.12110 1.36049 A29 1.55138 0.00301 0.03759 0.02159 0.07888 1.63026 A30 3.01347 -0.01335 -0.01577 -0.11734 -0.14444 2.86903 A31 1.78095 0.00154 -0.02039 0.00257 -0.02797 1.75299 A32 1.93150 -0.00399 0.02621 -0.03035 0.00238 1.93388 A33 1.87959 -0.00027 -0.03748 0.00790 -0.03942 1.84017 A34 1.91594 0.00453 0.04480 0.03386 0.08195 1.99789 A35 1.83535 -0.00156 -0.05758 -0.00559 -0.06717 1.76818 A36 2.09302 0.00015 0.03771 -0.00569 0.03398 2.12700 D1 0.00129 -0.00017 -0.00236 -0.00035 0.00046 0.00175 D2 3.07981 0.00014 0.00409 0.02083 0.02654 3.10635 D3 -3.12368 -0.00011 -0.00228 -0.00410 -0.00489 -3.12856 D4 -0.04517 0.00020 0.00417 0.01707 0.02120 -0.02397 D5 -0.00673 0.00008 0.00167 0.00226 0.00311 -0.00362 D6 -3.14013 0.00007 0.00000 -0.00003 -0.00113 -3.14126 D7 3.11827 0.00002 0.00157 0.00597 0.00841 3.12669 D8 -0.01512 0.00000 -0.00010 0.00368 0.00416 -0.01096 D9 0.01027 0.00006 0.00079 -0.00363 -0.00642 0.00386 D10 3.12466 0.00119 0.01455 0.00529 0.01124 3.13590 D11 -3.06796 -0.00061 -0.00790 -0.02670 -0.03479 -3.10276 D12 0.04643 0.00052 0.00585 -0.01777 -0.01714 0.02929 D13 1.66455 -0.00518 -0.02994 -0.01546 -0.04549 1.61906 D14 0.19472 0.00713 0.02858 0.05245 0.04778 0.24250 D15 -3.01876 0.00056 0.02574 0.01638 0.05433 -2.96443 D16 -1.54266 -0.00465 -0.02198 0.00807 -0.01689 -1.55955 D17 -3.01249 0.00766 0.03654 0.07598 0.07639 -2.93610 D18 0.05722 0.00109 0.03371 0.03991 0.08293 0.14015 D19 -0.01631 0.00015 0.00154 0.00571 0.00879 -0.00751 D20 3.13325 0.00014 0.00302 0.00032 0.00322 3.13648 D21 -3.12868 -0.00092 -0.01172 -0.00357 -0.00978 -3.13846 D22 0.02088 -0.00093 -0.01024 -0.00897 -0.01534 0.00553 D23 1.93950 0.00088 0.01703 0.00557 0.02521 1.96471 D24 -2.28305 -0.00143 0.01165 -0.00997 0.00417 -2.27888 D25 -0.12985 -0.00143 -0.04655 -0.01508 -0.05882 -0.18867 D26 -1.22943 0.00190 0.03021 0.01420 0.04269 -1.18673 D27 0.83120 -0.00041 0.02483 -0.00134 0.02166 0.85286 D28 2.98441 -0.00041 -0.03337 -0.00644 -0.04134 2.94307 D29 0.01044 -0.00020 -0.00223 -0.00352 -0.00489 0.00555 D30 -3.13451 -0.00011 0.00009 -0.00438 -0.00483 -3.13934 D31 -3.13917 -0.00020 -0.00374 0.00188 0.00070 -3.13847 D32 -0.00093 -0.00011 -0.00142 0.00103 0.00075 -0.00017 D33 0.00076 0.00011 0.00065 -0.00026 -0.00085 -0.00009 D34 3.13414 0.00013 0.00231 0.00207 0.00342 3.13756 D35 -3.13748 0.00002 -0.00167 0.00058 -0.00092 -3.13840 D36 -0.00410 0.00004 0.00000 0.00291 0.00335 -0.00075 D37 0.14678 0.00245 0.05990 0.03631 0.09937 0.24615 D38 -1.89100 -0.00187 0.00812 0.00898 0.01884 -1.87216 D39 2.07374 0.00128 -0.03282 0.03394 0.00388 2.07762 D40 -1.91026 0.00057 0.03436 0.01249 0.04603 -1.86424 D41 2.33514 -0.00375 -0.01742 -0.01485 -0.03451 2.30064 D42 0.01670 -0.00060 -0.05836 0.01012 -0.04947 -0.03277 D43 2.31675 0.00093 0.04492 0.00440 0.05096 2.36771 D44 0.27897 -0.00339 -0.00686 -0.02293 -0.02957 0.24940 D45 -2.03948 -0.00024 -0.04780 0.00203 -0.04453 -2.08401 D46 -0.11749 -0.00196 -0.05288 -0.04239 -0.10189 -0.21938 D47 1.93150 -0.00381 -0.01448 -0.06138 -0.07872 1.85278 D48 -2.07780 -0.00172 0.02444 -0.05007 -0.03052 -2.10832 D49 1.86894 -0.00240 -0.08284 -0.08119 -0.16259 1.70635 D50 -2.36525 -0.00425 -0.04445 -0.10018 -0.13943 -2.50468 D51 -0.09137 -0.00216 -0.00552 -0.08887 -0.09123 -0.18260 D52 2.42716 0.00648 0.02531 0.23574 0.25090 2.67805 D53 -1.80703 0.00463 0.06371 0.21676 0.27406 -1.53297 D54 0.46685 0.00672 0.10263 0.22806 0.32226 0.78911 Item Value Threshold Converged? Maximum Force 0.023290 0.000450 NO RMS Force 0.005011 0.000300 NO Maximum Displacement 0.257884 0.001800 NO RMS Displacement 0.054163 0.001200 NO Predicted change in Energy=-1.274812D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.212026 0.124294 0.057085 2 6 0 -6.807225 0.141398 -0.037708 3 6 0 -6.158458 1.391095 -0.078113 4 6 0 -6.868754 2.595443 -0.022297 5 6 0 -8.258461 2.554816 0.066934 6 6 0 -8.925735 1.317949 0.106398 7 1 0 -8.740813 -0.828196 0.102550 8 1 0 -6.335874 3.543990 -0.051003 9 1 0 -8.830169 3.480066 0.109368 10 1 0 -10.012700 1.295220 0.180048 11 6 0 -4.673926 1.286417 -0.170814 12 1 0 -4.323692 1.658775 -1.157423 13 1 0 -4.150510 1.924410 0.580449 14 6 0 -5.941311 -1.127134 -0.052170 15 1 0 -5.758544 -1.445066 -1.128697 16 1 0 -6.798700 -1.821813 -0.239418 17 16 0 -4.309570 -0.408563 0.125127 18 8 0 -3.726464 -0.582526 1.408218 19 8 0 -3.665568 -0.874796 -1.069066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408099 0.000000 3 C 2.416652 1.408643 0.000000 4 C 2.813763 2.454865 1.399318 0.000000 5 C 2.430986 2.818089 2.405265 1.393161 0.000000 6 C 1.391627 2.427575 2.774386 2.424814 1.405934 7 H 1.090376 2.167613 3.409759 3.904036 3.417412 8 H 3.902045 3.435110 2.160363 1.088359 2.165344 9 H 3.412629 3.906487 3.396614 2.155700 1.088456 10 H 2.151422 3.413765 3.864068 3.408214 2.162575 11 C 3.731034 2.424819 1.491102 2.559859 3.809757 12 H 4.353022 3.118354 2.145443 2.939932 4.217149 13 H 4.473281 3.258740 2.179446 2.863990 4.187645 14 C 2.595025 1.535965 2.527707 3.836486 4.352025 15 H 3.144605 2.192454 3.050814 4.333867 4.866023 16 H 2.423373 1.973565 3.280047 4.423144 4.623812 17 S 3.939254 2.562665 2.588139 3.949078 4.937484 18 O 4.737660 3.479347 3.466837 4.692532 5.672827 19 O 4.789225 3.459242 3.511517 4.837219 5.843578 6 7 8 9 10 6 C 0.000000 7 H 2.154101 0.000000 8 H 3.418686 4.992327 0.000000 9 H 2.164230 4.309194 2.500263 0.000000 10 H 1.089695 2.476409 4.316179 2.485342 0.000000 11 C 4.260952 4.591937 2.805898 4.707967 5.350298 12 H 4.784580 5.223362 2.971040 5.022967 5.855409 13 H 4.836868 5.373650 2.792416 4.953907 5.909440 14 C 3.861393 2.819666 4.687758 5.440394 4.743199 15 H 4.380731 3.284878 5.136674 5.935032 5.226837 16 H 3.808146 2.208171 5.389022 5.688448 4.496849 17 S 4.928506 4.451125 4.445178 5.963011 5.952444 18 O 5.686736 5.187371 5.095732 6.651276 6.674661 19 O 5.818866 5.208931 5.262382 6.857597 6.823147 11 12 13 14 15 11 C 0.000000 12 H 1.111176 0.000000 13 H 1.115973 1.766565 0.000000 14 C 2.728656 3.405813 3.594314 0.000000 15 H 3.091106 3.419570 4.106132 1.137275 0.000000 16 H 3.765696 4.368397 4.660395 1.119267 1.419394 17 S 1.758777 2.432905 2.382306 1.791746 2.178517 18 O 2.623733 3.458703 2.673901 2.708298 3.362925 19 O 2.548428 2.619145 3.285061 2.505345 2.170095 16 17 18 19 16 H 0.000000 17 S 2.885469 0.000000 18 O 3.699888 1.420070 0.000000 19 O 3.376636 1.434646 2.495209 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 1.885209 1.395807 0.072381 2 6 0 0.660927 0.710042 -0.044256 3 6 0 0.690725 -0.696342 -0.118213 4 6 0 1.891119 -1.414126 -0.074273 5 6 0 3.090904 -0.714820 0.037018 6 6 0 3.083502 0.689196 0.110075 7 1 0 1.892547 2.483807 0.143940 8 1 0 1.878225 -2.501028 -0.129066 9 1 0 4.035952 -1.253787 0.070728 10 1 0 4.026239 1.228130 0.200807 11 6 0 -0.661913 -1.313497 -0.231682 12 1 0 -0.786464 -1.784399 -1.230407 13 1 0 -0.818793 -2.142042 0.499275 14 6 0 -0.706989 1.408599 -0.048030 15 1 0 -1.015035 1.625770 -1.121034 16 1 0 -0.286661 2.433386 -0.208944 17 16 0 -1.795417 -0.007896 0.090607 18 8 0 -2.396209 -0.165325 1.367660 19 8 0 -2.578822 0.121243 -1.104303 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4977420 0.6888338 0.6103248 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 342.0591069577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Cheletropic\inital_products_chele.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.009137 0.000296 -0.002539 Ang= -1.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284422979740E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006972790 -0.006074286 -0.000192922 2 6 -0.002462822 -0.004686749 0.006866793 3 6 0.006564283 -0.001163964 0.000786501 4 6 0.002963357 -0.002721176 -0.000918647 5 6 -0.004172417 -0.003422676 0.000252683 6 6 0.000060603 0.006564321 -0.000339868 7 1 0.000034566 0.000619242 0.000216380 8 1 -0.000305853 0.000045197 0.000084657 9 1 -0.000234049 0.000093826 0.000081744 10 1 -0.000035739 0.000191219 0.000043101 11 6 -0.002866760 0.010872901 0.009031860 12 1 0.002035399 -0.001605463 0.000518570 13 1 -0.002481421 0.002380336 -0.002934088 14 6 -0.030662041 0.063201727 -0.054686478 15 1 -0.006630583 -0.003156323 -0.012694445 16 1 0.021556434 -0.029592681 0.038732769 17 16 -0.018566477 -0.024113870 0.014156229 18 8 0.009206786 -0.000050284 0.014300185 19 8 0.019023944 -0.007381299 -0.013305024 ------------------------------------------------------------------- Cartesian Forces: Max 0.063201727 RMS 0.015401936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028237376 RMS 0.005630469 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.93D-02 DEPred=-1.27D-02 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 6.97D-01 DXNew= 2.7805D+00 2.0922D+00 Trust test= 1.51D+00 RLast= 6.97D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00111 0.00777 0.01030 0.01281 0.01495 Eigenvalues --- 0.02153 0.02154 0.02155 0.02155 0.02155 Eigenvalues --- 0.02156 0.03317 0.05413 0.06009 0.06165 Eigenvalues --- 0.06577 0.08332 0.08891 0.09401 0.10219 Eigenvalues --- 0.12877 0.14215 0.16000 0.16000 0.16004 Eigenvalues --- 0.16009 0.19854 0.21380 0.22001 0.22655 Eigenvalues --- 0.24365 0.24776 0.26754 0.30548 0.33703 Eigenvalues --- 0.33717 0.33726 0.33730 0.34548 0.36764 Eigenvalues --- 0.37222 0.37316 0.39061 0.42224 0.44015 Eigenvalues --- 0.46148 0.46445 0.48324 0.84098 0.95104 Eigenvalues --- 1.35164 RFO step: Lambda=-3.03557311D-02 EMin= 1.11092785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07086834 RMS(Int)= 0.03693396 Iteration 2 RMS(Cart)= 0.02153271 RMS(Int)= 0.01731552 Iteration 3 RMS(Cart)= 0.00451291 RMS(Int)= 0.01664389 Iteration 4 RMS(Cart)= 0.00042584 RMS(Int)= 0.01663952 Iteration 5 RMS(Cart)= 0.00004159 RMS(Int)= 0.01663948 Iteration 6 RMS(Cart)= 0.00000418 RMS(Int)= 0.01663948 Iteration 7 RMS(Cart)= 0.00000041 RMS(Int)= 0.01663948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66092 -0.00552 0.00000 -0.01842 -0.01788 2.64304 R2 2.62979 0.00339 0.00000 0.01542 0.01542 2.64522 R3 2.06051 -0.00055 0.00000 -0.00558 -0.00558 2.05493 R4 2.66195 0.00089 0.00000 0.07477 0.07299 2.73494 R5 2.90255 -0.01204 0.00000 0.03658 0.04002 2.94257 R6 2.64433 -0.00190 0.00000 0.00356 0.00355 2.64788 R7 2.81777 -0.00095 0.00000 0.05558 0.05017 2.86795 R8 2.63269 0.00293 0.00000 0.01085 0.01026 2.64296 R9 2.05670 -0.00011 0.00000 -0.00432 -0.00432 2.05238 R10 2.65683 -0.00393 0.00000 0.00889 0.00835 2.66518 R11 2.05688 0.00021 0.00000 -0.00026 -0.00026 2.05662 R12 2.05922 0.00003 0.00000 -0.00038 -0.00038 2.05885 R13 2.09982 -0.00036 0.00000 0.01496 0.01496 2.11478 R14 2.10888 -0.00178 0.00000 0.02994 0.02994 2.13882 R15 3.32361 0.00876 0.00000 0.07468 0.07918 3.40279 R16 2.14914 0.01183 0.00000 0.10805 0.10805 2.25719 R17 2.11511 -0.00463 0.00000 0.01418 0.01418 2.12929 R18 3.38591 0.00025 0.00000 -0.17843 -0.17950 3.20641 R19 2.68354 0.01671 0.00000 0.00736 0.00736 2.69090 R20 2.71109 0.02201 0.00000 0.05780 0.05780 2.76888 A1 2.09859 -0.00140 0.00000 -0.02649 -0.02547 2.07311 A2 2.09121 0.00099 0.00000 0.01033 0.00982 2.10103 A3 2.09333 0.00041 0.00000 0.01621 0.01571 2.10904 A4 2.06257 0.00399 0.00000 0.02679 0.02444 2.08701 A5 2.15681 -0.00004 0.00000 0.06224 0.05881 2.21562 A6 2.06324 -0.00393 0.00000 -0.08842 -0.08293 1.98031 A7 2.12778 -0.00327 0.00000 -0.01724 -0.01513 2.11265 A8 1.98017 0.00375 0.00000 -0.03241 -0.03502 1.94515 A9 2.17519 -0.00048 0.00000 0.04979 0.05019 2.22538 A10 2.07579 0.00078 0.00000 -0.01313 -0.01328 2.06251 A11 2.09500 -0.00009 0.00000 0.00227 0.00237 2.09737 A12 2.11240 -0.00069 0.00000 0.01087 0.01090 2.12329 A13 2.09542 0.00035 0.00000 0.01756 0.01685 2.11227 A14 2.09630 -0.00002 0.00000 -0.00452 -0.00417 2.09213 A15 2.09146 -0.00033 0.00000 -0.01304 -0.01270 2.07876 A16 2.10620 -0.00045 0.00000 0.01256 0.01251 2.11871 A17 2.08987 0.00042 0.00000 -0.00147 -0.00145 2.08843 A18 2.08710 0.00003 0.00000 -0.01108 -0.01106 2.07604 A19 1.92354 0.00287 0.00000 0.01633 0.01476 1.93831 A20 1.96597 -0.00212 0.00000 -0.04285 -0.04292 1.92305 A21 1.83739 -0.00157 0.00000 0.02564 0.02277 1.86015 A22 1.83207 -0.00111 0.00000 -0.01509 -0.01445 1.81762 A23 1.99002 -0.00235 0.00000 0.05695 0.05487 2.04489 A24 1.91826 0.00428 0.00000 -0.04253 -0.04041 1.87785 A25 1.90752 -0.00114 0.00000 -0.09379 -0.10611 1.80141 A26 1.65320 0.02032 0.00000 0.21045 0.20331 1.85651 A27 1.75307 0.00797 0.00000 0.11728 0.11120 1.86427 A28 1.36049 -0.01206 0.00000 -0.19496 -0.10832 1.25216 A29 1.63026 -0.00011 0.00000 0.12908 0.17494 1.80520 A30 2.86903 -0.02824 0.00000 -0.31197 -0.30927 2.55976 A31 1.75299 -0.00580 0.00000 -0.05385 -0.05834 1.69465 A32 1.93388 -0.00296 0.00000 -0.02237 -0.00546 1.92842 A33 1.84017 0.00490 0.00000 -0.02759 -0.04469 1.79547 A34 1.99789 0.00189 0.00000 0.10816 0.10829 2.10618 A35 1.76818 0.00793 0.00000 -0.04652 -0.04908 1.71910 A36 2.12700 -0.00548 0.00000 0.02161 0.02027 2.14727 D1 0.00175 0.00018 0.00000 0.00457 0.01270 0.01445 D2 3.10635 0.00079 0.00000 0.02253 0.02419 3.13054 D3 -3.12856 0.00003 0.00000 0.00004 0.00441 -3.12415 D4 -0.02397 0.00065 0.00000 0.01800 0.01591 -0.00806 D5 -0.00362 0.00000 0.00000 0.00095 -0.00158 -0.00520 D6 -3.14126 -0.00003 0.00000 -0.00160 -0.00440 3.13753 D7 3.12669 0.00015 0.00000 0.00545 0.00671 3.13340 D8 -0.01096 0.00012 0.00000 0.00289 0.00389 -0.00707 D9 0.00386 -0.00031 0.00000 -0.00990 -0.01871 -0.01485 D10 3.13590 -0.00028 0.00000 0.00561 -0.01211 3.12379 D11 -3.10276 -0.00096 0.00000 -0.02999 -0.03147 -3.13422 D12 0.02929 -0.00094 0.00000 -0.01448 -0.02487 0.00441 D13 1.61906 -0.00282 0.00000 -0.09579 -0.10315 1.51591 D14 0.24250 0.00306 0.00000 0.04056 -0.02772 0.21478 D15 -2.96443 -0.00020 0.00000 0.06670 0.09388 -2.87055 D16 -1.55955 -0.00205 0.00000 -0.07553 -0.09032 -1.64987 D17 -2.93610 0.00383 0.00000 0.06082 -0.01489 -2.95099 D18 0.14015 0.00057 0.00000 0.08696 0.10671 0.24686 D19 -0.00751 0.00025 0.00000 0.00952 0.01280 0.00528 D20 3.13648 0.00007 0.00000 0.00435 0.00392 3.14039 D21 -3.13846 0.00020 0.00000 -0.00726 0.00561 -3.13284 D22 0.00553 0.00002 0.00000 -0.01243 -0.00326 0.00227 D23 1.96471 -0.00067 0.00000 0.03733 0.04264 2.00735 D24 -2.27888 -0.00151 0.00000 0.00241 0.00779 -2.27109 D25 -0.18867 0.00152 0.00000 -0.05670 -0.04997 -0.23864 D26 -1.18673 -0.00066 0.00000 0.05290 0.04930 -1.13744 D27 0.85286 -0.00150 0.00000 0.01798 0.01446 0.86731 D28 2.94307 0.00153 0.00000 -0.04114 -0.04331 2.89976 D29 0.00555 -0.00005 0.00000 -0.00354 -0.00131 0.00424 D30 -3.13934 -0.00012 0.00000 -0.00451 -0.00573 3.13812 D31 -3.13847 0.00014 0.00000 0.00167 0.00770 -3.13077 D32 -0.00017 0.00006 0.00000 0.00070 0.00328 0.00311 D33 -0.00009 -0.00006 0.00000 -0.00148 -0.00434 -0.00444 D34 3.13756 -0.00003 0.00000 0.00109 -0.00152 3.13603 D35 -3.13840 0.00001 0.00000 -0.00054 0.00003 -3.13837 D36 -0.00075 0.00004 0.00000 0.00204 0.00285 0.00210 D37 0.24615 -0.00245 0.00000 0.09729 0.10056 0.34671 D38 -1.87216 -0.00008 0.00000 0.01190 0.01037 -1.86179 D39 2.07762 0.00540 0.00000 0.02217 0.02209 2.09971 D40 -1.86424 -0.00355 0.00000 0.02618 0.02862 -1.83561 D41 2.30064 -0.00119 0.00000 -0.05922 -0.06156 2.23907 D42 -0.03277 0.00429 0.00000 -0.04895 -0.04985 -0.08262 D43 2.36771 -0.00359 0.00000 0.03823 0.04141 2.40912 D44 0.24940 -0.00122 0.00000 -0.04716 -0.04878 0.20062 D45 -2.08401 0.00425 0.00000 -0.03689 -0.03706 -2.12107 D46 -0.21938 0.00061 0.00000 -0.10508 -0.11847 -0.33785 D47 1.85278 -0.00564 0.00000 -0.11540 -0.11463 1.73815 D48 -2.10832 -0.00504 0.00000 -0.04935 -0.04847 -2.15679 D49 1.70635 0.00047 0.00000 -0.15757 -0.15015 1.55620 D50 -2.50468 -0.00578 0.00000 -0.16789 -0.14631 -2.65098 D51 -0.18260 -0.00518 0.00000 -0.10184 -0.08014 -0.26274 D52 2.67805 0.01378 0.00000 0.27682 0.22401 2.90207 D53 -1.53297 0.00752 0.00000 0.26650 0.22785 -1.30512 D54 0.78911 0.00813 0.00000 0.33255 0.29402 1.08313 Item Value Threshold Converged? Maximum Force 0.028237 0.000450 NO RMS Force 0.005630 0.000300 NO Maximum Displacement 0.499316 0.001800 NO RMS Displacement 0.078264 0.001200 NO Predicted change in Energy=-2.287887D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.244244 0.123241 0.078427 2 6 0 -6.851101 0.156884 -0.040771 3 6 0 -6.169048 1.432356 -0.091315 4 6 0 -6.883734 2.636511 -0.040480 5 6 0 -8.276756 2.573561 0.067151 6 6 0 -8.945801 1.333505 0.128270 7 1 0 -8.768648 -0.827764 0.133893 8 1 0 -6.357286 3.585710 -0.078334 9 1 0 -8.858976 3.491950 0.112074 10 1 0 -10.031621 1.323954 0.217172 11 6 0 -4.665563 1.253928 -0.196043 12 1 0 -4.281528 1.643052 -1.172497 13 1 0 -4.141868 1.889685 0.580208 14 6 0 -5.886977 -1.064487 -0.099133 15 1 0 -5.866163 -1.340611 -1.261045 16 1 0 -6.534473 -1.972901 -0.257719 17 16 0 -4.324517 -0.470844 0.192915 18 8 0 -3.734147 -0.583389 1.483831 19 8 0 -3.676048 -0.958562 -1.027134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398638 0.000000 3 C 2.459478 1.447266 0.000000 4 C 2.860360 2.479842 1.401196 0.000000 5 C 2.450562 2.807930 2.402061 1.398592 0.000000 6 C 1.399788 2.408481 2.787176 2.445082 1.410354 7 H 1.087422 2.162644 3.452070 3.947723 3.437358 8 H 3.946376 3.464407 2.161606 1.086075 2.174851 9 H 3.424504 3.895842 3.393966 2.157923 1.088318 10 H 2.157702 3.397690 3.876388 3.420290 2.159532 11 C 3.763076 2.450344 1.517653 2.618399 3.853753 12 H 4.424676 3.176823 2.185425 3.006643 4.285373 13 H 4.494619 3.275386 2.183930 2.908750 4.222347 14 C 2.645550 1.557141 2.512737 3.833322 4.355926 15 H 3.097146 2.168332 3.024789 4.282841 4.784956 16 H 2.725825 2.164094 3.428848 4.627727 4.879693 17 S 3.966145 2.613862 2.665567 4.032334 4.990432 18 O 4.776554 3.547932 3.531721 4.755122 5.710396 19 O 4.822964 3.506864 3.578728 4.918057 5.902531 6 7 8 9 10 6 C 0.000000 7 H 2.168525 0.000000 8 H 3.437372 5.033733 0.000000 9 H 2.160252 4.320714 2.510677 0.000000 10 H 1.089495 2.496383 4.324766 2.467053 0.000000 11 C 4.293244 4.612766 2.883226 4.763233 5.382399 12 H 4.852140 5.286383 3.046291 5.101135 5.924237 13 H 4.857093 5.384313 2.866750 5.003749 5.927987 14 C 3.893390 2.900754 4.673966 5.444126 4.794035 15 H 4.308743 3.260872 5.090053 5.847737 5.161014 16 H 4.110451 2.540913 5.564327 5.950181 4.829577 17 S 4.961464 4.458832 4.545477 6.022590 5.982719 18 O 5.716062 5.218071 5.167457 6.689842 6.700788 19 O 5.861641 5.224909 5.360940 6.925865 6.866694 11 12 13 14 15 11 C 0.000000 12 H 1.119091 0.000000 13 H 1.131817 1.775474 0.000000 14 C 2.622268 3.325710 3.497719 0.000000 15 H 3.050786 3.379520 4.098562 1.194453 0.000000 16 H 3.729484 4.357487 4.620200 1.126772 1.361283 17 S 1.800677 2.516894 2.399053 1.696757 2.290669 18 O 2.658053 3.508953 2.664370 2.715126 3.557137 19 O 2.562219 2.675095 3.303491 2.400128 2.235459 16 17 18 19 16 H 0.000000 17 S 2.709825 0.000000 18 O 3.578487 1.423962 0.000000 19 O 3.129133 1.465230 2.539503 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 1.887876 1.428439 0.100422 2 6 0 0.693568 0.717322 -0.054912 3 6 0 0.728637 -0.726628 -0.146322 4 6 0 1.942830 -1.424401 -0.099421 5 6 0 3.122756 -0.687510 0.044889 6 6 0 3.093663 0.718921 0.145884 7 1 0 1.875295 2.512356 0.186754 8 1 0 1.952511 -2.508255 -0.168169 9 1 0 4.081042 -1.201597 0.087757 10 1 0 4.032771 1.258776 0.262646 11 6 0 -0.666306 -1.307889 -0.286109 12 1 0 -0.796080 -1.807485 -1.279047 13 1 0 -0.819277 -2.140907 0.464684 14 6 0 -0.746086 1.307600 -0.115390 15 1 0 -0.884849 1.570862 -1.272176 16 1 0 -0.627751 2.421118 -0.240645 17 16 0 -1.817445 0.014132 0.125688 18 8 0 -2.403655 -0.215224 1.402959 19 8 0 -2.605867 0.154461 -1.101341 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4718688 0.6735248 0.6010696 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 340.2995643637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Cheletropic\inital_products_chele.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.004858 -0.000046 -0.003771 Ang= -0.70 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) = -0.456045447551E-01 A.U. after 16 cycles NFock= 15 Conv=0.98D-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 0.013896737 -0.002091714 -0.001722939 2 6 0.025328380 0.002601913 0.009347875 3 6 0.006844672 -0.025847970 -0.002380380 4 6 0.008715560 -0.015803198 -0.000573827 5 6 -0.007356661 -0.010564057 0.000980072 6 6 0.004354353 0.011596317 -0.001033467 7 1 -0.000579135 0.000619410 0.000311355 8 1 -0.000661580 0.000559638 -0.000157377 9 1 0.000086630 0.000417875 -0.000113214 10 1 0.000216928 -0.000406396 0.000098195 11 6 -0.011248012 0.019191076 0.025088228 12 1 -0.001880274 -0.009378453 0.006509286 13 1 -0.005163871 -0.001521087 -0.009553835 14 6 -0.076607178 0.028108983 -0.053906104 15 1 0.003122527 0.007647575 0.006972912 16 1 0.016277147 -0.006558467 0.035244054 17 16 0.001860949 0.009283407 -0.035642149 18 8 0.003965122 -0.003297970 0.012269432 19 8 0.018827708 -0.004556885 0.008261881 ------------------------------------------------------------------- Cartesian Forces: Max 0.076607178 RMS 0.017217190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039796240 RMS 0.008170013 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.72D-02 DEPred=-2.29D-02 R= 7.50D-01 TightC=F SS= 1.41D+00 RLast= 8.10D-01 DXNew= 3.5186D+00 2.4309D+00 Trust test= 7.50D-01 RLast= 8.10D-01 DXMaxT set to 2.43D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00780 0.01004 0.01289 0.01465 0.01787 Eigenvalues --- 0.02153 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.03522 0.05682 0.06146 0.06229 Eigenvalues --- 0.07028 0.08623 0.08737 0.09024 0.10718 Eigenvalues --- 0.12559 0.13373 0.15970 0.16000 0.16001 Eigenvalues --- 0.16010 0.17214 0.20559 0.22000 0.22663 Eigenvalues --- 0.23279 0.24658 0.26373 0.29794 0.33630 Eigenvalues --- 0.33712 0.33721 0.33729 0.33914 0.36618 Eigenvalues --- 0.37224 0.37285 0.39089 0.42388 0.43910 Eigenvalues --- 0.46086 0.46459 0.48201 0.80777 0.95481 Eigenvalues --- 1.42565 RFO step: Lambda=-9.16922515D-03 EMin= 7.79867699D-03 Quartic linear search produced a step of 0.00571. Iteration 1 RMS(Cart)= 0.02428783 RMS(Int)= 0.00179126 Iteration 2 RMS(Cart)= 0.00112283 RMS(Int)= 0.00109841 Iteration 3 RMS(Cart)= 0.00001002 RMS(Int)= 0.00109839 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00109839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64304 -0.01148 -0.00010 -0.00341 -0.00342 2.63962 R2 2.64522 -0.00159 0.00009 0.00744 0.00753 2.65275 R3 2.05493 -0.00025 -0.00003 -0.00049 -0.00052 2.05441 R4 2.73494 -0.02304 0.00042 0.02213 0.02225 2.75719 R5 2.94257 -0.03980 0.00023 -0.00430 -0.00347 2.93910 R6 2.64788 -0.01341 0.00002 -0.00354 -0.00353 2.64435 R7 2.86795 -0.02007 0.00029 -0.00509 -0.00567 2.86228 R8 2.64296 0.00070 0.00006 0.00565 0.00561 2.64856 R9 2.05238 0.00017 -0.00002 -0.00030 -0.00033 2.05206 R10 2.66518 -0.01544 0.00005 -0.00645 -0.00649 2.65869 R11 2.05662 0.00030 0.00000 0.00062 0.00062 2.05724 R12 2.05885 -0.00020 0.00000 0.00019 0.00018 2.05903 R13 2.11478 -0.00959 0.00009 0.00087 0.00095 2.11573 R14 2.13882 -0.00980 0.00017 -0.00267 -0.00250 2.13632 R15 3.40279 -0.00851 0.00045 0.01461 0.01525 3.41804 R16 2.25719 -0.00850 0.00062 0.01791 0.01852 2.27571 R17 2.12929 -0.00903 0.00008 -0.00341 -0.00333 2.12596 R18 3.20641 0.02172 -0.00102 0.01521 0.01453 3.22094 R19 2.69090 0.01303 0.00004 0.01242 0.01246 2.70336 R20 2.76888 0.00297 0.00033 0.02149 0.02182 2.79071 A1 2.07311 0.00073 -0.00015 -0.00098 -0.00096 2.07215 A2 2.10103 0.00048 0.00006 0.00088 0.00083 2.10186 A3 2.10904 -0.00121 0.00009 0.00013 0.00011 2.10915 A4 2.08701 0.00524 0.00014 0.00277 0.00251 2.08952 A5 2.21562 -0.00698 0.00034 0.00415 0.00366 2.21928 A6 1.98031 0.00176 -0.00047 -0.00644 -0.00592 1.97439 A7 2.11265 -0.00335 -0.00009 -0.00849 -0.00825 2.10440 A8 1.94515 0.01318 -0.00020 0.00969 0.00908 1.95422 A9 2.22538 -0.00984 0.00029 -0.00119 -0.00083 2.22456 A10 2.06251 0.00413 -0.00008 0.00417 0.00405 2.06656 A11 2.09737 -0.00120 0.00001 -0.00083 -0.00080 2.09656 A12 2.12329 -0.00294 0.00006 -0.00338 -0.00331 2.11998 A13 2.11227 -0.00250 0.00010 0.00228 0.00227 2.11454 A14 2.09213 0.00093 -0.00002 -0.00101 -0.00098 2.09115 A15 2.07876 0.00156 -0.00007 -0.00128 -0.00130 2.07746 A16 2.11871 -0.00427 0.00007 0.00013 0.00020 2.11892 A17 2.08843 0.00172 -0.00001 0.00012 0.00011 2.08854 A18 2.07604 0.00256 -0.00006 -0.00025 -0.00031 2.07573 A19 1.93831 0.00589 0.00008 0.02323 0.02355 1.96186 A20 1.92305 -0.00080 -0.00024 -0.01779 -0.01801 1.90505 A21 1.86015 -0.00574 0.00013 -0.00997 -0.01021 1.84994 A22 1.81762 -0.00087 -0.00008 -0.00897 -0.00900 1.80863 A23 2.04489 -0.00492 0.00031 0.00282 0.00320 2.04809 A24 1.87785 0.00687 -0.00023 0.00876 0.00847 1.88632 A25 1.80141 0.00174 -0.00061 -0.00552 -0.00615 1.79526 A26 1.85651 0.02070 0.00116 0.03174 0.02769 1.88420 A27 1.86427 -0.00006 0.00063 -0.00610 -0.00756 1.85671 A28 1.25216 0.00651 -0.00062 0.03386 0.03749 1.28965 A29 1.80520 -0.00226 0.00100 0.06168 0.06473 1.86993 A30 2.55976 -0.02137 -0.00177 -0.03521 -0.03913 2.52063 A31 1.69465 -0.00719 -0.00033 0.00210 0.00244 1.69709 A32 1.92842 -0.00002 -0.00003 -0.01857 -0.01798 1.91045 A33 1.79547 0.00998 -0.00026 0.02161 0.02019 1.81567 A34 2.10618 -0.00548 0.00062 0.00687 0.00730 2.11348 A35 1.71910 0.01578 -0.00028 0.01647 0.01580 1.73491 A36 2.14727 -0.01046 0.00012 -0.02049 -0.02021 2.12706 D1 0.01445 0.00144 0.00007 0.00646 0.00713 0.02158 D2 3.13054 0.00217 0.00014 0.03100 0.03143 -3.12122 D3 -3.12415 0.00048 0.00003 -0.00385 -0.00354 -3.12770 D4 -0.00806 0.00121 0.00009 0.02069 0.02075 0.01269 D5 -0.00520 -0.00027 -0.00001 0.00013 -0.00003 -0.00523 D6 3.13753 -0.00047 -0.00003 -0.00376 -0.00401 3.13352 D7 3.13340 0.00070 0.00004 0.01049 0.01069 -3.13910 D8 -0.00707 0.00050 0.00002 0.00660 0.00672 -0.00035 D9 -0.01485 -0.00172 -0.00011 -0.01145 -0.01222 -0.02707 D10 3.12379 -0.00348 -0.00007 -0.01058 -0.01191 3.11187 D11 -3.13422 -0.00222 -0.00018 -0.03296 -0.03339 3.11557 D12 0.00441 -0.00398 -0.00014 -0.03209 -0.03309 -0.02867 D13 1.51591 0.00110 -0.00059 -0.04575 -0.04683 1.46907 D14 0.21478 -0.00954 -0.00016 -0.08531 -0.08938 0.12540 D15 -2.87055 -0.00072 0.00054 0.01786 0.01939 -2.85116 D16 -1.64987 0.00185 -0.00052 -0.02238 -0.02379 -1.67366 D17 -2.95099 -0.00879 -0.00008 -0.06194 -0.06634 -3.01733 D18 0.24686 0.00002 0.00061 0.04123 0.04243 0.28929 D19 0.00528 0.00084 0.00007 0.00938 0.00972 0.01500 D20 3.14039 0.00003 0.00002 0.00274 0.00271 -3.14008 D21 -3.13284 0.00286 0.00003 0.00834 0.00935 -3.12349 D22 0.00227 0.00205 -0.00002 0.00170 0.00234 0.00461 D23 2.00735 -0.00225 0.00024 0.02177 0.02239 2.02974 D24 -2.27109 -0.00035 0.00004 0.01381 0.01412 -2.25697 D25 -0.23864 0.00415 -0.00029 0.00944 0.00947 -0.22917 D26 -1.13744 -0.00413 0.00028 0.02270 0.02271 -1.11473 D27 0.86731 -0.00223 0.00008 0.01474 0.01444 0.88175 D28 2.89976 0.00227 -0.00025 0.01037 0.00979 2.90955 D29 0.00424 0.00027 -0.00001 -0.00273 -0.00262 0.00162 D30 3.13812 -0.00025 -0.00003 -0.00331 -0.00347 3.13464 D31 -3.13077 0.00109 0.00004 0.00401 0.00448 -3.12629 D32 0.00311 0.00057 0.00002 0.00342 0.00362 0.00673 D33 -0.00444 -0.00055 -0.00002 -0.00213 -0.00240 -0.00683 D34 3.13603 -0.00035 -0.00001 0.00174 0.00155 3.13758 D35 -3.13837 -0.00003 0.00000 -0.00155 -0.00155 -3.13992 D36 0.00210 0.00017 0.00002 0.00232 0.00240 0.00449 D37 0.34671 -0.00796 0.00057 0.01349 0.01445 0.36116 D38 -1.86179 0.00237 0.00006 0.01243 0.01242 -1.84937 D39 2.09971 0.00829 0.00013 0.03479 0.03512 2.13482 D40 -1.83561 -0.00748 0.00016 -0.01128 -0.01084 -1.84645 D41 2.23907 0.00285 -0.00035 -0.01234 -0.01288 2.22620 D42 -0.08262 0.00877 -0.00028 0.01002 0.00982 -0.07279 D43 2.40912 -0.00839 0.00024 -0.00797 -0.00753 2.40159 D44 0.20062 0.00194 -0.00028 -0.00903 -0.00956 0.19106 D45 -2.12107 0.00786 -0.00021 0.01333 0.01314 -2.10793 D46 -0.33785 0.00321 -0.00068 -0.03169 -0.03292 -0.37077 D47 1.73815 -0.00476 -0.00065 -0.05019 -0.05025 1.68789 D48 -2.15679 -0.00830 -0.00028 -0.05696 -0.05685 -2.21365 D49 1.55620 0.00420 -0.00086 -0.01534 -0.01623 1.53997 D50 -2.65098 -0.00377 -0.00083 -0.03384 -0.03357 -2.68455 D51 -0.26274 -0.00731 -0.00046 -0.04061 -0.04017 -0.30290 D52 2.90207 0.01485 0.00128 0.14282 0.14070 3.04277 D53 -1.30512 0.00687 0.00130 0.12432 0.12337 -1.18175 D54 1.08313 0.00333 0.00168 0.11755 0.11677 1.19989 Item Value Threshold Converged? Maximum Force 0.039796 0.000450 NO RMS Force 0.008170 0.000300 NO Maximum Displacement 0.118923 0.001800 NO RMS Displacement 0.024453 0.001200 NO Predicted change in Energy=-5.085182D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.244344 0.119972 0.089262 2 6 0 -6.854034 0.151498 -0.041793 3 6 0 -6.161497 1.434560 -0.096040 4 6 0 -6.880696 2.634055 -0.050415 5 6 0 -8.275919 2.570845 0.066750 6 6 0 -8.945018 1.335344 0.139343 7 1 0 -8.770835 -0.829615 0.143812 8 1 0 -6.357920 3.584894 -0.092716 9 1 0 -8.857579 3.490016 0.110847 10 1 0 -10.030491 1.328519 0.233756 11 6 0 -4.659884 1.264120 -0.197441 12 1 0 -4.248591 1.666627 -1.157816 13 1 0 -4.160317 1.899229 0.593184 14 6 0 -5.892067 -1.066534 -0.141763 15 1 0 -5.929094 -1.341866 -1.313535 16 1 0 -6.518486 -1.997384 -0.224042 17 16 0 -4.328425 -0.472293 0.185411 18 8 0 -3.759211 -0.571548 1.494089 19 8 0 -3.624090 -0.974660 -1.011424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396829 0.000000 3 C 2.469966 1.459041 0.000000 4 C 2.863504 2.482715 1.399327 0.000000 5 C 2.451180 2.808341 2.405914 1.401559 0.000000 6 C 1.403774 2.409671 2.795217 2.446238 1.406920 7 H 1.087145 2.161286 3.463043 3.950615 3.437151 8 H 3.949355 3.469429 2.159289 1.085901 2.175419 9 H 3.425452 3.896562 3.396551 2.160264 1.088646 10 H 2.161431 3.398703 3.884472 3.421459 2.156336 11 C 3.773543 2.465046 1.514652 2.613492 3.853963 12 H 4.462443 3.213948 2.200098 3.015001 4.305409 13 H 4.483187 3.273205 2.166948 2.890441 4.203139 14 C 2.644688 1.555305 2.515979 3.831460 4.353935 15 H 3.076556 2.168635 3.040534 4.278898 4.766768 16 H 2.749535 2.182544 3.452834 4.648824 4.903248 17 S 3.961622 2.611406 2.659973 4.027294 4.985727 18 O 4.750595 3.529824 3.510549 4.733397 5.684415 19 O 4.874062 3.555412 3.616725 4.954982 5.947485 6 7 8 9 10 6 C 0.000000 7 H 2.171960 0.000000 8 H 3.436191 5.036467 0.000000 9 H 2.156634 4.320628 2.509729 0.000000 10 H 1.089592 2.500473 4.322683 2.462295 0.000000 11 C 4.298938 4.626025 2.877548 4.761333 5.388274 12 H 4.883523 5.326928 3.043592 5.116349 5.956606 13 H 4.839142 5.376374 2.853311 4.982723 5.908793 14 C 3.894682 2.902583 4.674955 5.442446 4.796232 15 H 4.286503 3.234464 5.093845 5.826832 5.132886 16 H 4.138500 2.563607 5.586131 5.974535 4.858538 17 S 4.958085 4.456952 4.544994 6.018197 5.979868 18 O 5.688951 5.196751 5.152403 6.663559 6.672903 19 O 5.913769 5.276798 5.395126 6.970096 6.920772 11 12 13 14 15 11 C 0.000000 12 H 1.119596 0.000000 13 H 1.130494 1.768585 0.000000 14 C 2.636916 3.347170 3.512101 0.000000 15 H 3.106079 3.449547 4.155580 1.204254 0.000000 16 H 3.754000 4.410140 4.627354 1.125012 1.401457 17 S 1.808749 2.526977 2.412188 1.704448 2.359055 18 O 2.653708 3.504500 2.660311 2.733148 3.631051 19 O 2.597609 2.718056 3.334897 2.430735 2.353541 16 17 18 19 16 H 0.000000 17 S 2.699985 0.000000 18 O 3.549447 1.430557 0.000000 19 O 3.169142 1.476779 2.541329 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 1.889344 1.430565 0.105351 2 6 0 0.695806 0.723379 -0.057397 3 6 0 0.724510 -0.732407 -0.150479 4 6 0 1.940140 -1.424336 -0.110555 5 6 0 3.122518 -0.686782 0.038995 6 6 0 3.096607 0.715590 0.149024 7 1 0 1.880091 2.514452 0.188949 8 1 0 1.953113 -2.507817 -0.181848 9 1 0 4.080545 -1.202244 0.079404 10 1 0 4.037284 1.252447 0.267861 11 6 0 -0.665579 -1.319279 -0.282409 12 1 0 -0.815525 -1.845994 -1.258924 13 1 0 -0.796505 -2.138881 0.485138 14 6 0 -0.739724 1.313597 -0.156750 15 1 0 -0.830507 1.602940 -1.322197 16 1 0 -0.651314 2.433957 -0.208024 17 16 0 -1.812250 0.019080 0.124423 18 8 0 -2.370487 -0.209404 1.421597 19 8 0 -2.659877 0.142389 -1.078573 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4567358 0.6720219 0.5994082 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 339.7120476642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Cheletropic\inital_products_chele.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001671 -0.002080 0.000076 Ang= 0.31 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) = -0.533800351602E-01 A.U. after 16 cycles NFock= 15 Conv=0.79D-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 0.014818517 -0.000249649 -0.002601181 2 6 0.027862099 0.007124761 0.005842154 3 6 0.000670233 -0.029454350 -0.003673526 4 6 0.008540495 -0.016253909 0.000454908 5 6 -0.006476538 -0.010097321 0.001052817 6 6 0.004967458 0.009669050 -0.001031940 7 1 -0.000666961 0.000702882 0.000538196 8 1 -0.000671431 0.000778031 -0.000348866 9 1 0.000369852 0.000534009 -0.000239229 10 1 0.000297555 -0.000749662 0.000207776 11 6 -0.011809773 0.013748940 0.024316852 12 1 -0.003497985 -0.010004083 0.006591167 13 1 -0.003215612 -0.002212276 -0.008756249 14 6 -0.074151288 0.025110738 -0.051300113 15 1 0.007908774 0.010120856 0.015595097 16 1 0.017454384 -0.002450411 0.031970743 17 16 0.009819033 0.006570483 -0.043744432 18 8 -0.000754345 -0.003806197 0.007442256 19 8 0.008535531 0.000918108 0.017683569 ------------------------------------------------------------------- Cartesian Forces: Max 0.074151288 RMS 0.017144073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039836161 RMS 0.008173079 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -7.78D-03 DEPred=-5.09D-03 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 4.0882D+00 9.3485D-01 Trust test= 1.53D+00 RLast= 3.12D-01 DXMaxT set to 2.43D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00707 0.01000 0.01294 0.01317 0.01480 Eigenvalues --- 0.02153 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02157 0.03658 0.05105 0.05719 0.06197 Eigenvalues --- 0.06945 0.08550 0.08613 0.08933 0.10065 Eigenvalues --- 0.11947 0.13203 0.15999 0.16000 0.16009 Eigenvalues --- 0.16023 0.19339 0.20598 0.22000 0.22635 Eigenvalues --- 0.24037 0.24695 0.26377 0.30067 0.32588 Eigenvalues --- 0.33710 0.33721 0.33729 0.33743 0.36831 Eigenvalues --- 0.37167 0.37575 0.38821 0.42359 0.43672 Eigenvalues --- 0.45988 0.46416 0.47631 0.67380 0.89034 Eigenvalues --- 0.98269 RFO step: Lambda=-2.03198726D-02 EMin= 7.06546304D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05333857 RMS(Int)= 0.03649389 Iteration 2 RMS(Cart)= 0.02152350 RMS(Int)= 0.00960014 Iteration 3 RMS(Cart)= 0.00210036 RMS(Int)= 0.00935798 Iteration 4 RMS(Cart)= 0.00006595 RMS(Int)= 0.00935786 Iteration 5 RMS(Cart)= 0.00000202 RMS(Int)= 0.00935786 Iteration 6 RMS(Cart)= 0.00000007 RMS(Int)= 0.00935786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63962 -0.01305 -0.00684 -0.01221 -0.01807 2.62155 R2 2.65275 -0.00344 0.01507 0.00120 0.01640 2.66915 R3 2.05441 -0.00026 -0.00105 0.00165 0.00060 2.05501 R4 2.75719 -0.02972 0.04450 -0.03613 0.00503 2.76221 R5 2.93910 -0.03984 -0.00694 -0.05324 -0.05322 2.88588 R6 2.64435 -0.01405 -0.00706 -0.01603 -0.02328 2.62106 R7 2.86228 -0.01921 -0.01134 -0.02675 -0.04733 2.81494 R8 2.64856 -0.00049 0.01122 0.00410 0.01429 2.66285 R9 2.05206 0.00037 -0.00066 0.00343 0.00277 2.05483 R10 2.65869 -0.01500 -0.01298 -0.02008 -0.03389 2.62481 R11 2.05724 0.00024 0.00124 0.00172 0.00296 2.06020 R12 2.05903 -0.00027 0.00037 0.00034 0.00070 2.05974 R13 2.11573 -0.01054 0.00191 -0.02150 -0.01959 2.09614 R14 2.13632 -0.00879 -0.00500 -0.01433 -0.01933 2.11700 R15 3.41804 -0.01311 0.03051 -0.05600 -0.02533 3.39271 R16 2.27571 -0.01773 0.03704 -0.07190 -0.03486 2.24085 R17 2.12596 -0.01003 -0.00665 -0.02343 -0.03009 2.09588 R18 3.22094 0.01232 0.02907 -0.03684 -0.00245 3.21850 R19 2.70336 0.00677 0.02492 -0.00646 0.01846 2.72182 R20 2.79071 -0.01057 0.04365 -0.02546 0.01818 2.80889 A1 2.07215 0.00102 -0.00192 0.00714 0.00704 2.07919 A2 2.10186 0.00048 0.00166 0.00201 0.00264 2.10450 A3 2.10915 -0.00151 0.00022 -0.00912 -0.00996 2.09919 A4 2.08952 0.00534 0.00501 0.00171 0.00246 2.09198 A5 2.21928 -0.00712 0.00731 -0.00332 -0.00581 2.21346 A6 1.97439 0.00177 -0.01184 0.00162 0.00249 1.97688 A7 2.10440 -0.00182 -0.01650 -0.00268 -0.01569 2.08871 A8 1.95422 0.01079 0.01815 0.01238 0.02606 1.98028 A9 2.22456 -0.00897 -0.00165 -0.00975 -0.01056 2.21400 A10 2.06656 0.00345 0.00811 0.00923 0.01676 2.08332 A11 2.09656 -0.00075 -0.00161 0.00358 0.00222 2.09878 A12 2.11998 -0.00271 -0.00662 -0.01281 -0.01930 2.10068 A13 2.11454 -0.00335 0.00454 -0.00725 -0.00386 2.11068 A14 2.09115 0.00104 -0.00196 -0.00301 -0.00440 2.08675 A15 2.07746 0.00230 -0.00259 0.01024 0.00821 2.08567 A16 2.11892 -0.00468 0.00041 -0.00825 -0.00778 2.11113 A17 2.08854 0.00156 0.00021 -0.00299 -0.00282 2.08572 A18 2.07573 0.00311 -0.00063 0.01124 0.01057 2.08630 A19 1.96186 0.00433 0.04709 0.02027 0.06896 2.03081 A20 1.90505 0.00037 -0.03601 0.01013 -0.02466 1.88039 A21 1.84994 -0.00417 -0.02043 -0.01586 -0.03919 1.81075 A22 1.80863 -0.00021 -0.01799 -0.01291 -0.03062 1.77801 A23 2.04809 -0.00475 0.00640 -0.02780 -0.01988 2.02821 A24 1.88632 0.00504 0.01694 0.03023 0.04717 1.93350 A25 1.79526 0.00232 -0.01230 0.05089 0.04025 1.83551 A26 1.88420 0.01859 0.05538 0.01101 -0.00411 1.88009 A27 1.85671 0.00187 -0.01512 -0.00784 -0.04414 1.81257 A28 1.28965 0.01028 0.07497 0.10482 0.20208 1.49173 A29 1.86993 -0.00488 0.12946 -0.04206 0.09774 1.96767 A30 2.52063 -0.02248 -0.07825 -0.02857 -0.11902 2.40161 A31 1.69709 -0.00823 0.00488 0.01865 0.03305 1.73014 A32 1.91045 0.00201 -0.03596 -0.01807 -0.05197 1.85848 A33 1.81567 0.00859 0.04039 0.04974 0.07952 1.89519 A34 2.11348 -0.00639 0.01461 -0.04149 -0.02963 2.08385 A35 1.73491 0.01376 0.03160 0.02617 0.05179 1.78669 A36 2.12706 -0.00810 -0.04042 -0.01571 -0.05254 2.07452 D1 0.02158 0.00131 0.01426 0.00337 0.02124 0.04283 D2 -3.12122 0.00169 0.06285 0.00589 0.07011 -3.05110 D3 -3.12770 0.00065 -0.00709 0.00808 0.00276 -3.12494 D4 0.01269 0.00102 0.04151 0.01060 0.05163 0.06432 D5 -0.00523 -0.00018 -0.00006 0.00066 -0.00032 -0.00555 D6 3.13352 -0.00031 -0.00801 0.00332 -0.00591 3.12761 D7 -3.13910 0.00047 0.02138 -0.00412 0.01804 -3.12105 D8 -0.00035 0.00034 0.01343 -0.00146 0.01246 0.01211 D9 -0.02707 -0.00154 -0.02443 -0.00436 -0.03259 -0.05965 D10 3.11187 -0.00335 -0.02383 -0.01836 -0.04956 3.06232 D11 3.11557 -0.00186 -0.06678 -0.00654 -0.07516 3.04041 D12 -0.02867 -0.00366 -0.06617 -0.02053 -0.09213 -0.12081 D13 1.46907 0.00320 -0.09366 0.02605 -0.07036 1.39872 D14 0.12540 -0.01134 -0.17875 -0.10140 -0.29820 -0.17279 D15 -2.85116 -0.00055 0.03879 -0.00235 0.03737 -2.81378 D16 -1.67366 0.00355 -0.04758 0.02842 -0.02422 -1.69788 D17 -3.01733 -0.01099 -0.13267 -0.09902 -0.25206 3.01380 D18 0.28929 -0.00019 0.08487 0.00003 0.08351 0.37280 D19 0.01500 0.00070 0.01945 0.00147 0.02261 0.03762 D20 -3.14008 0.00006 0.00543 0.00044 0.00567 -3.13441 D21 -3.12349 0.00278 0.01871 0.01778 0.04201 -3.08148 D22 0.00461 0.00214 0.00469 0.01675 0.02507 0.02968 D23 2.02974 -0.00241 0.04478 -0.00453 0.04192 2.07166 D24 -2.25697 0.00001 0.02824 -0.00260 0.02726 -2.22971 D25 -0.22917 0.00387 0.01895 0.02925 0.05023 -0.17893 D26 -1.11473 -0.00436 0.04541 -0.01969 0.02349 -1.09124 D27 0.88175 -0.00193 0.02887 -0.01777 0.00883 0.89058 D28 2.90955 0.00193 0.01958 0.01409 0.03181 2.94136 D29 0.00162 0.00033 -0.00524 0.00253 -0.00197 -0.00035 D30 3.13464 -0.00015 -0.00695 -0.00010 -0.00769 3.12695 D31 -3.12629 0.00096 0.00896 0.00344 0.01481 -3.11148 D32 0.00673 0.00048 0.00725 0.00082 0.00909 0.01582 D33 -0.00683 -0.00055 -0.00480 -0.00362 -0.00981 -0.01664 D34 3.13758 -0.00042 0.00310 -0.00623 -0.00420 3.13338 D35 -3.13992 -0.00007 -0.00310 -0.00096 -0.00403 3.13923 D36 0.00449 0.00006 0.00479 -0.00357 0.00158 0.00607 D37 0.36116 -0.00792 0.02890 -0.02543 0.00508 0.36624 D38 -1.84937 0.00293 0.02483 0.01955 0.04318 -1.80619 D39 2.13482 0.00572 0.07023 0.01621 0.08908 2.22390 D40 -1.84645 -0.00667 -0.02168 -0.01861 -0.03948 -1.88593 D41 2.22620 0.00418 -0.02576 0.02637 -0.00137 2.22482 D42 -0.07279 0.00697 0.01964 0.02303 0.04453 -0.02827 D43 2.40159 -0.00717 -0.01505 -0.00708 -0.02191 2.37969 D44 0.19106 0.00368 -0.01913 0.03790 0.01620 0.20725 D45 -2.10793 0.00647 0.02627 0.03456 0.06210 -2.04584 D46 -0.37077 0.00346 -0.06584 0.01123 -0.05327 -0.42405 D47 1.68789 -0.00315 -0.10050 -0.01672 -0.10729 1.58061 D48 -2.21365 -0.00612 -0.11371 -0.04848 -0.15562 -2.36927 D49 1.53997 0.00483 -0.03247 0.04755 0.01342 1.55339 D50 -2.68455 -0.00178 -0.06713 0.01960 -0.04059 -2.72514 D51 -0.30290 -0.00475 -0.08033 -0.01216 -0.08893 -0.39183 D52 3.04277 0.01110 0.28140 0.16494 0.41986 -2.82056 D53 -1.18175 0.00449 0.24674 0.13699 0.36584 -0.81591 D54 1.19989 0.00151 0.23353 0.10523 0.31751 1.51740 Item Value Threshold Converged? Maximum Force 0.039836 0.000450 NO RMS Force 0.008173 0.000300 NO Maximum Displacement 0.280829 0.001800 NO RMS Displacement 0.063132 0.001200 NO Predicted change in Energy=-1.951518D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.216125 0.113159 0.102904 2 6 0 -6.839368 0.142243 -0.065030 3 6 0 -6.139777 1.424486 -0.119731 4 6 0 -6.865926 2.605360 -0.074650 5 6 0 -8.266572 2.550191 0.069464 6 6 0 -8.926953 1.332066 0.166200 7 1 0 -8.746502 -0.834438 0.160680 8 1 0 -6.355601 3.564395 -0.121430 9 1 0 -8.839084 3.476653 0.119080 10 1 0 -10.010322 1.316118 0.284855 11 6 0 -4.658277 1.289027 -0.195421 12 1 0 -4.171105 1.707222 -1.099944 13 1 0 -4.215846 1.920364 0.617392 14 6 0 -5.916260 -1.057641 -0.265802 15 1 0 -6.020856 -1.341104 -1.412472 16 1 0 -6.509242 -1.975362 -0.075433 17 16 0 -4.372281 -0.454191 0.124981 18 8 0 -3.899268 -0.548023 1.482183 19 8 0 -3.529131 -1.004745 -0.968354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387266 0.000000 3 C 2.465840 1.461700 0.000000 4 C 2.840006 2.463280 1.387006 0.000000 5 C 2.437783 2.802359 2.413765 1.409121 0.000000 6 C 1.412451 2.413951 2.803327 2.434567 1.388988 7 H 1.087464 2.154533 3.460691 3.927360 3.419702 8 H 3.927201 3.456637 2.150765 1.087367 2.171834 9 H 3.420736 3.892436 3.399217 2.165649 1.090213 10 H 2.167801 3.399317 3.893142 3.417399 2.147089 11 C 3.758982 2.467645 1.489604 2.573136 3.831513 12 H 4.511105 3.261876 2.217302 3.019924 4.341770 13 H 4.419607 3.241957 2.119141 2.823308 4.135854 14 C 2.606932 1.527141 2.496448 3.788929 4.318891 15 H 3.038165 2.164688 3.055128 4.251880 4.730914 16 H 2.703178 2.143208 3.420151 4.594588 4.856936 17 S 3.885552 2.545262 2.591015 3.952085 4.918831 18 O 4.579828 3.393306 3.387744 4.600937 5.537874 19 O 4.936113 3.617905 3.665624 4.996575 6.013150 6 7 8 9 10 6 C 0.000000 7 H 2.174013 0.000000 8 H 3.417290 5.014551 0.000000 9 H 2.146903 4.312285 2.496645 0.000000 10 H 1.089965 2.497509 4.310082 2.463167 0.000000 11 C 4.284181 4.620551 2.839662 4.729034 5.373619 12 H 4.935783 5.383630 3.029621 5.138769 6.013908 13 H 4.769088 5.322064 2.797722 4.903538 5.835379 14 C 3.868022 2.870885 4.645114 5.408406 4.764379 15 H 4.252462 3.187579 5.083577 5.787818 5.085035 16 H 4.103997 2.522457 5.542078 5.932155 4.818839 17 S 4.892592 4.390863 4.488130 5.950118 5.911605 18 O 5.526677 5.032304 5.051448 6.515969 6.500277 19 O 5.990357 5.340850 5.439049 7.032854 6.997341 11 12 13 14 15 11 C 0.000000 12 H 1.109227 0.000000 13 H 1.120267 1.731090 0.000000 14 C 2.663517 3.374289 3.541180 0.000000 15 H 3.202409 3.579321 4.244477 1.185809 0.000000 16 H 3.754558 4.480840 4.573440 1.109090 1.558357 17 S 1.795345 2.492512 2.430114 1.703154 2.422432 18 O 2.601001 3.439099 2.634582 2.717245 3.675478 19 O 2.670915 2.790020 3.397415 2.488927 2.553247 16 17 18 19 16 H 0.000000 17 S 2.630728 0.000000 18 O 3.357891 1.440327 0.000000 19 O 3.258905 1.486402 2.520065 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 1.855377 1.421947 0.100016 2 6 0 0.671291 0.721600 -0.078768 3 6 0 0.694135 -0.737590 -0.161292 4 6 0 1.907929 -1.408116 -0.131531 5 6 0 3.099901 -0.672852 0.024077 6 6 0 3.074616 0.710437 0.147204 7 1 0 1.850166 2.506566 0.178451 8 1 0 1.936248 -2.493017 -0.199022 9 1 0 4.054664 -1.197805 0.061693 10 1 0 4.009762 1.255760 0.274278 11 6 0 -0.661971 -1.348135 -0.245742 12 1 0 -0.881786 -1.934767 -1.161127 13 1 0 -0.734204 -2.130837 0.552480 14 6 0 -0.723593 1.314597 -0.265340 15 1 0 -0.774658 1.634560 -1.406024 16 1 0 -0.659324 2.401542 -0.054391 17 16 0 -1.769030 0.021527 0.103124 18 8 0 -2.224005 -0.155679 1.458166 19 8 0 -2.776307 0.105960 -0.986673 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4750371 0.6856105 0.6097667 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 340.8112425021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Cheletropic\inital_products_chele.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.008528 -0.006945 -0.000398 Ang= 1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751838476700E-01 A.U. after 17 cycles NFock= 16 Conv=0.38D-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 0.006549608 0.001139695 -0.003312932 2 6 0.017263270 0.015080147 -0.003185426 3 6 -0.013228480 -0.023016337 -0.005766845 4 6 0.003446311 -0.004943054 0.002574233 5 6 -0.000540289 -0.000461097 0.000514990 6 6 0.001086382 -0.001857357 -0.000002025 7 1 -0.000828821 0.000465728 0.000691932 8 1 -0.000431902 0.000849821 -0.000749062 9 1 0.000894238 0.000522099 -0.000564345 10 1 0.000220342 -0.001190330 0.000338166 11 6 -0.004206082 0.004004366 0.014377986 12 1 -0.004905450 -0.005806398 0.000151515 13 1 0.002767077 -0.001823480 -0.002355840 14 6 -0.066328440 0.013240662 -0.033579089 15 1 0.011083846 0.009028015 0.019047005 16 1 0.017746334 -0.003609354 0.019834899 17 16 0.042175838 -0.007556181 -0.032893387 18 8 -0.005132635 -0.005135697 0.003521279 19 8 -0.007631148 0.011068752 0.021356947 ------------------------------------------------------------------- Cartesian Forces: Max 0.066328440 RMS 0.014694801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024137771 RMS 0.006238931 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -2.18D-02 DEPred=-1.95D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 8.88D-01 DXNew= 4.0882D+00 2.6646D+00 Trust test= 1.12D+00 RLast= 8.88D-01 DXMaxT set to 2.66D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00751 0.01032 0.01301 0.01458 0.01687 Eigenvalues --- 0.02154 0.02155 0.02155 0.02156 0.02157 Eigenvalues --- 0.02163 0.02470 0.04202 0.05685 0.06215 Eigenvalues --- 0.06957 0.07789 0.08408 0.08971 0.09243 Eigenvalues --- 0.12908 0.13392 0.15947 0.15996 0.15999 Eigenvalues --- 0.16014 0.17450 0.21138 0.22001 0.22642 Eigenvalues --- 0.23639 0.24613 0.26374 0.30137 0.33025 Eigenvalues --- 0.33710 0.33721 0.33734 0.33746 0.36959 Eigenvalues --- 0.37243 0.37374 0.39655 0.42289 0.43423 Eigenvalues --- 0.46357 0.46557 0.47271 0.57044 0.88086 Eigenvalues --- 0.97278 RFO step: Lambda=-1.45831832D-02 EMin= 7.51232386D-03 Quartic linear search produced a step of 0.48490. Iteration 1 RMS(Cart)= 0.04711119 RMS(Int)= 0.01336970 Iteration 2 RMS(Cart)= 0.00974042 RMS(Int)= 0.00767532 Iteration 3 RMS(Cart)= 0.00032787 RMS(Int)= 0.00766753 Iteration 4 RMS(Cart)= 0.00000976 RMS(Int)= 0.00766753 Iteration 5 RMS(Cart)= 0.00000024 RMS(Int)= 0.00766753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62155 -0.00648 -0.00876 -0.00877 -0.01681 2.60474 R2 2.66915 -0.00435 0.00795 0.00576 0.01381 2.68295 R3 2.05501 0.00004 0.00029 -0.00010 0.00019 2.05520 R4 2.76221 -0.02406 0.00244 -0.00601 -0.00625 2.75596 R5 2.88588 -0.01756 -0.02581 -0.00644 -0.02738 2.85850 R6 2.62106 -0.00410 -0.01129 -0.00051 -0.01193 2.60913 R7 2.81494 -0.00018 -0.02295 0.02792 -0.00161 2.81334 R8 2.66285 -0.00115 0.00693 0.00861 0.01479 2.67764 R9 2.05483 0.00058 0.00134 0.00165 0.00299 2.05782 R10 2.62481 -0.00180 -0.01643 0.00327 -0.01379 2.61102 R11 2.06020 -0.00005 0.00144 0.00042 0.00186 2.06206 R12 2.05974 -0.00016 0.00034 0.00009 0.00043 2.06016 R13 2.09614 -0.00447 -0.00950 0.00354 -0.00596 2.09017 R14 2.11700 -0.00164 -0.00937 0.00187 -0.00751 2.10949 R15 3.39271 -0.00599 -0.01228 0.02767 0.01543 3.40814 R16 2.24085 -0.02155 -0.01690 -0.03228 -0.04919 2.19167 R17 2.09588 -0.00310 -0.01459 -0.00626 -0.02085 2.07502 R18 3.21850 0.01683 -0.00119 0.08743 0.09039 3.30888 R19 2.72182 0.00197 0.00895 0.02139 0.03034 2.75216 R20 2.80889 -0.02414 0.00882 0.00206 0.01088 2.81977 A1 2.07919 0.00049 0.00342 -0.00069 0.00409 2.08328 A2 2.10450 0.00080 0.00128 0.00650 0.00706 2.11156 A3 2.09919 -0.00129 -0.00483 -0.00554 -0.01110 2.08810 A4 2.09198 0.00421 0.00119 0.00819 0.00630 2.09829 A5 2.21346 -0.00459 -0.00282 -0.00178 -0.01141 2.20206 A6 1.97688 0.00039 0.00121 -0.00527 0.00543 1.98231 A7 2.08871 0.00073 -0.00761 -0.00410 -0.00926 2.07945 A8 1.98028 0.00413 0.01264 0.00580 0.01510 1.99539 A9 2.21400 -0.00489 -0.00512 -0.00202 -0.00674 2.20726 A10 2.08332 0.00039 0.00813 0.00149 0.00923 2.09255 A11 2.09878 0.00057 0.00108 0.00513 0.00640 2.10518 A12 2.10068 -0.00097 -0.00936 -0.00638 -0.01562 2.08506 A13 2.11068 -0.00283 -0.00187 -0.00194 -0.00470 2.10598 A14 2.08675 0.00029 -0.00214 -0.00670 -0.00839 2.07836 A15 2.08567 0.00253 0.00398 0.00864 0.01305 2.09871 A16 2.11113 -0.00304 -0.00377 -0.00323 -0.00699 2.10414 A17 2.08572 0.00028 -0.00137 -0.00641 -0.00778 2.07793 A18 2.08630 0.00275 0.00513 0.00965 0.01478 2.10108 A19 2.03081 -0.00213 0.03344 -0.01450 0.01922 2.05004 A20 1.88039 0.00151 -0.01196 0.01707 0.00591 1.88630 A21 1.81075 0.00342 -0.01900 0.02550 0.00533 1.81608 A22 1.77801 0.00174 -0.01485 -0.00162 -0.01641 1.76160 A23 2.02821 -0.00331 -0.00964 -0.02000 -0.02925 1.99896 A24 1.93350 -0.00114 0.02287 -0.00508 0.01824 1.95174 A25 1.83551 -0.00040 0.01952 0.00989 0.02864 1.86415 A26 1.88009 0.01108 -0.00199 0.09176 0.02927 1.90936 A27 1.81257 0.00636 -0.02141 0.03255 -0.00234 1.81023 A28 1.49173 0.01240 0.09799 0.07749 0.19077 1.68250 A29 1.96767 -0.00563 0.04739 -0.00896 0.04388 2.01155 A30 2.40161 -0.02102 -0.05771 -0.16972 -0.23165 2.16997 A31 1.73014 -0.01265 0.01603 -0.03935 -0.01687 1.71327 A32 1.85848 0.00727 -0.02520 0.00773 -0.01706 1.84142 A33 1.89519 0.00251 0.03856 0.01073 0.04074 1.93592 A34 2.08385 -0.00569 -0.01437 -0.03762 -0.05496 2.02889 A35 1.78669 0.01051 0.02511 0.05677 0.07851 1.86520 A36 2.07452 -0.00341 -0.02547 -0.00308 -0.02526 2.04926 D1 0.04283 0.00076 0.01030 0.00548 0.01801 0.06084 D2 -3.05110 0.00025 0.03400 -0.02618 0.00777 -3.04333 D3 -3.12494 0.00078 0.00134 0.01742 0.02010 -3.10484 D4 0.06432 0.00026 0.02504 -0.01424 0.00985 0.07418 D5 -0.00555 0.00004 -0.00016 0.00076 -0.00004 -0.00559 D6 3.12761 0.00003 -0.00286 0.00355 0.00003 3.12765 D7 -3.12105 -0.00001 0.00875 -0.01132 -0.00237 -3.12343 D8 0.01211 -0.00002 0.00604 -0.00854 -0.00230 0.00981 D9 -0.05965 -0.00086 -0.01580 -0.00506 -0.02303 -0.08268 D10 3.06232 -0.00261 -0.02403 -0.02195 -0.05035 3.01197 D11 3.04041 -0.00056 -0.03645 0.02256 -0.01446 3.02595 D12 -0.12081 -0.00232 -0.04467 0.00566 -0.04178 -0.16258 D13 1.39872 0.00423 -0.03412 -0.00352 -0.03912 1.35959 D14 -0.17279 -0.01210 -0.14460 -0.11560 -0.27030 -0.44309 D15 -2.81378 0.00056 0.01812 0.00511 0.02252 -2.79126 D16 -1.69788 0.00364 -0.01174 -0.03372 -0.04884 -1.74672 D17 3.01380 -0.01269 -0.12222 -0.14580 -0.28002 2.73378 D18 0.37280 -0.00003 0.04049 -0.02509 0.01281 0.38561 D19 0.03762 0.00024 0.01096 -0.00159 0.01027 0.04788 D20 -3.13441 0.00014 0.00275 0.00732 0.01003 -3.12437 D21 -3.08148 0.00213 0.02037 0.01769 0.04097 -3.04052 D22 0.02968 0.00203 0.01216 0.02659 0.04073 0.07041 D23 2.07166 -0.00109 0.02033 -0.00266 0.01875 2.09041 D24 -2.22971 0.00092 0.01322 -0.00128 0.01318 -2.21653 D25 -0.17893 0.00196 0.02436 0.01293 0.03941 -0.13952 D26 -1.09124 -0.00291 0.01139 -0.02102 -0.01093 -1.10217 D27 0.89058 -0.00090 0.00428 -0.01964 -0.01650 0.87408 D28 2.94136 0.00015 0.01542 -0.00543 0.00973 2.95109 D29 -0.00035 0.00043 -0.00096 0.00751 0.00711 0.00676 D30 3.12695 0.00019 -0.00373 0.00771 0.00374 3.13069 D31 -3.11148 0.00050 0.00718 -0.00161 0.00695 -3.10453 D32 0.01582 0.00026 0.00441 -0.00141 0.00359 0.01941 D33 -0.01664 -0.00045 -0.00476 -0.00723 -0.01267 -0.02931 D34 3.13338 -0.00042 -0.00204 -0.00994 -0.01263 3.12075 D35 3.13923 -0.00019 -0.00195 -0.00731 -0.00909 3.13014 D36 0.00607 -0.00016 0.00077 -0.01002 -0.00905 -0.00298 D37 0.36624 -0.00625 0.00246 -0.03828 -0.03598 0.33026 D38 -1.80619 0.00314 0.02094 0.01910 0.03809 -1.76810 D39 2.22390 0.00083 0.04319 0.01070 0.05472 2.27863 D40 -1.88593 -0.00392 -0.01914 -0.02602 -0.04487 -1.93080 D41 2.22482 0.00547 -0.00067 0.03136 0.02919 2.25402 D42 -0.02827 0.00316 0.02159 0.02296 0.04583 0.01756 D43 2.37969 -0.00317 -0.01062 -0.00710 -0.01765 2.36204 D44 0.20725 0.00622 0.00785 0.05028 0.05642 0.26367 D45 -2.04584 0.00391 0.03011 0.04188 0.07305 -1.97279 D46 -0.42405 0.00349 -0.02583 0.03613 0.01375 -0.41029 D47 1.58061 0.00113 -0.05202 0.00178 -0.03911 1.54149 D48 -2.36927 0.00189 -0.07546 0.02186 -0.04575 -2.41502 D49 1.55339 0.00407 0.00651 0.06202 0.06745 1.62084 D50 -2.72514 0.00171 -0.01968 0.02768 0.01459 -2.71055 D51 -0.39183 0.00247 -0.04312 0.04775 0.00795 -0.38388 D52 -2.82056 0.00034 0.20359 0.04116 0.21987 -2.60069 D53 -0.81591 -0.00202 0.17740 0.00681 0.16700 -0.64890 D54 1.51740 -0.00126 0.15396 0.02689 0.16037 1.67777 Item Value Threshold Converged? Maximum Force 0.024138 0.000450 NO RMS Force 0.006239 0.000300 NO Maximum Displacement 0.324067 0.001800 NO RMS Displacement 0.052392 0.001200 NO Predicted change in Energy=-1.365569D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.215523 0.117318 0.086147 2 6 0 -6.851274 0.146684 -0.108441 3 6 0 -6.142461 1.420660 -0.146774 4 6 0 -6.866122 2.594885 -0.084962 5 6 0 -8.273522 2.549589 0.072861 6 6 0 -8.932669 1.339482 0.174056 7 1 0 -8.751645 -0.826712 0.150772 8 1 0 -6.362696 3.559530 -0.127818 9 1 0 -8.831162 3.485768 0.130446 10 1 0 -10.013338 1.310318 0.314841 11 6 0 -4.659497 1.296374 -0.188718 12 1 0 -4.136052 1.727715 -1.062414 13 1 0 -4.236495 1.915395 0.638323 14 6 0 -5.956991 -1.050568 -0.342873 15 1 0 -6.098178 -1.362785 -1.450879 16 1 0 -6.420897 -1.943797 0.096056 17 16 0 -4.359984 -0.463172 0.070022 18 8 0 -3.968291 -0.590141 1.466985 19 8 0 -3.421701 -1.000765 -0.958158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378369 0.000000 3 C 2.459784 1.458390 0.000000 4 C 2.826393 2.448359 1.380692 0.000000 5 C 2.432998 2.798144 2.421599 1.416946 0.000000 6 C 1.419757 2.415528 2.809765 2.431819 1.381693 7 H 1.087565 2.150837 3.456452 3.913834 3.410877 8 H 3.915044 3.447695 2.150262 1.088950 2.170600 9 H 3.424533 3.889281 3.401564 2.168284 1.091196 10 H 2.169721 3.395859 3.899866 3.422707 2.149723 11 C 3.756466 2.476311 1.488754 2.562438 3.834077 12 H 4.533724 3.283619 2.226736 3.026661 4.368407 13 H 4.401208 3.243927 2.119869 2.810655 4.125473 14 C 2.578562 1.512651 2.485925 3.765948 4.301195 15 H 3.006044 2.155873 3.074120 4.256597 4.728697 16 H 2.732943 2.144097 3.384681 4.564058 4.860378 17 S 3.899027 2.571051 2.602508 3.956825 4.938878 18 O 4.521746 3.366968 3.372619 4.577156 5.507858 19 O 5.032038 3.714920 3.731512 5.055216 6.099851 6 7 8 9 10 6 C 0.000000 7 H 2.173869 0.000000 8 H 3.409472 5.002380 0.000000 9 H 2.149127 4.313261 2.483035 0.000000 10 H 1.090191 2.487104 4.310694 2.482765 0.000000 11 C 4.288759 4.622599 2.833103 4.722086 5.377488 12 H 4.968613 5.413004 3.031000 5.153419 6.050912 13 H 4.754078 5.305038 2.794795 4.882107 5.817445 14 C 3.851520 2.846732 4.632909 5.391032 4.739232 15 H 4.239929 3.145400 5.103885 5.786039 5.058826 16 H 4.134610 2.585200 5.508186 5.940600 4.852089 17 S 4.916282 4.407422 4.498014 5.965670 5.930061 18 O 5.480890 4.966776 5.049390 6.484357 6.440635 19 O 6.093392 5.446864 5.489554 7.111702 7.100092 11 12 13 14 15 11 C 0.000000 12 H 1.106072 0.000000 13 H 1.116295 1.714006 0.000000 14 C 2.686148 3.398884 3.566481 0.000000 15 H 3.276275 3.681308 4.310114 1.159780 0.000000 16 H 3.698964 4.476893 4.467553 1.098055 1.683666 17 S 1.803512 2.476397 2.448631 1.750985 2.478662 18 O 2.603470 3.434889 2.652607 2.728096 3.694229 19 O 2.720482 2.822370 3.422956 2.609359 2.745426 16 17 18 19 16 H 0.000000 17 S 2.537773 0.000000 18 O 3.118832 1.456383 0.000000 19 O 3.316000 1.492158 2.519662 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 1.861991 1.414351 0.072050 2 6 0 0.686631 0.719516 -0.116726 3 6 0 0.695393 -0.737990 -0.166737 4 6 0 1.903406 -1.405076 -0.121894 5 6 0 3.108152 -0.674861 0.030111 6 6 0 3.088151 0.702112 0.142457 7 1 0 1.865325 2.499442 0.145276 8 1 0 1.938887 -2.492213 -0.173741 9 1 0 4.054530 -1.216275 0.074253 10 1 0 4.016164 1.257760 0.278706 11 6 0 -0.657403 -1.358623 -0.200552 12 1 0 -0.909569 -1.984637 -1.076858 13 1 0 -0.713411 -2.112189 0.621102 14 6 0 -0.682938 1.324129 -0.333138 15 1 0 -0.724199 1.674217 -1.438048 16 1 0 -0.713895 2.326501 0.114095 17 16 0 -1.780758 0.024125 0.080056 18 8 0 -2.170752 -0.069028 1.480156 19 8 0 -2.871996 0.039034 -0.937545 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4846608 0.6789707 0.6045397 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 340.1812436476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Cheletropic\inital_products_chele.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 0.012771 -0.003178 0.000796 Ang= 1.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.887732792318E-01 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 0.9974 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 -0.002988061 0.003908084 -0.002334892 2 6 0.018946220 0.013243647 -0.004777761 3 6 -0.010182407 -0.019772782 -0.004570696 4 6 -0.001376041 0.001284400 0.002571489 5 6 0.004470142 0.002723899 -0.000263080 6 6 0.000943321 -0.007278355 0.000081953 7 1 -0.000566661 0.000012046 0.000196026 8 1 -0.000225120 0.000109114 -0.000507695 9 1 0.000845111 -0.000354302 -0.000457402 10 1 0.000550732 -0.000539036 0.000170845 11 6 -0.000712022 -0.004336965 0.007421918 12 1 -0.005757086 -0.003412469 -0.002196000 13 1 0.002726001 -0.002500803 0.000317331 14 6 -0.030063552 0.009667468 -0.014639107 15 1 0.010334711 0.006480005 0.016543831 16 1 0.009868361 -0.004145724 0.009185728 17 16 0.035038948 -0.005115087 -0.020436131 18 8 -0.008694244 -0.004964296 -0.010602350 19 8 -0.023158354 0.014991157 0.024295992 ------------------------------------------------------------------- Cartesian Forces: Max 0.035038948 RMS 0.010598372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036704481 RMS 0.005403569 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.36D-02 DEPred=-1.37D-02 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 6.50D-01 DXNew= 4.4813D+00 1.9497D+00 Trust test= 9.95D-01 RLast= 6.50D-01 DXMaxT set to 2.66D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00767 0.01051 0.01296 0.01473 0.01962 Eigenvalues --- 0.02154 0.02155 0.02155 0.02156 0.02157 Eigenvalues --- 0.02168 0.02750 0.04220 0.05757 0.06193 Eigenvalues --- 0.06981 0.07643 0.08505 0.08966 0.09411 Eigenvalues --- 0.12321 0.13215 0.15861 0.15995 0.15999 Eigenvalues --- 0.16008 0.18068 0.21064 0.21999 0.22651 Eigenvalues --- 0.23817 0.24559 0.26384 0.29371 0.33181 Eigenvalues --- 0.33712 0.33723 0.33733 0.33740 0.35775 Eigenvalues --- 0.37201 0.37367 0.38158 0.42216 0.42448 Eigenvalues --- 0.45910 0.46482 0.46729 0.53529 0.86102 Eigenvalues --- 0.96433 RFO step: Lambda=-1.11218986D-02 EMin= 7.66583570D-03 Quartic linear search produced a step of 0.46338. Iteration 1 RMS(Cart)= 0.04524337 RMS(Int)= 0.00350417 Iteration 2 RMS(Cart)= 0.00263374 RMS(Int)= 0.00226668 Iteration 3 RMS(Cart)= 0.00000759 RMS(Int)= 0.00226666 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00226666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60474 0.00062 -0.00779 0.01601 0.00840 2.61314 R2 2.68295 -0.00616 0.00640 -0.01429 -0.00791 2.67504 R3 2.05520 0.00028 0.00009 0.00388 0.00397 2.05917 R4 2.75596 -0.01915 -0.00290 -0.05763 -0.06100 2.69495 R5 2.85850 -0.01040 -0.01269 -0.02671 -0.03827 2.82023 R6 2.60913 0.00005 -0.00553 0.00435 -0.00115 2.60798 R7 2.81334 -0.00169 -0.00074 -0.01366 -0.01604 2.79730 R8 2.67764 -0.00418 0.00685 -0.00965 -0.00298 2.67466 R9 2.05782 0.00001 0.00139 0.00167 0.00306 2.06088 R10 2.61102 0.00251 -0.00639 0.00851 0.00191 2.61293 R11 2.06206 -0.00076 0.00086 -0.00230 -0.00143 2.06063 R12 2.06016 -0.00051 0.00020 -0.00122 -0.00102 2.05914 R13 2.09017 -0.00232 -0.00276 -0.01050 -0.01327 2.07691 R14 2.10949 -0.00012 -0.00348 -0.00582 -0.00930 2.10019 R15 3.40814 -0.01124 0.00715 -0.06746 -0.06066 3.34749 R16 2.19167 -0.01881 -0.02279 -0.08873 -0.11152 2.08014 R17 2.07502 0.00288 -0.00966 0.01404 0.00438 2.07940 R18 3.30888 -0.00261 0.04188 0.02917 0.07236 3.38124 R19 2.75216 -0.01208 0.01406 -0.02348 -0.00942 2.74274 R20 2.81977 -0.03670 0.00504 -0.06836 -0.06332 2.75645 A1 2.08328 -0.00030 0.00189 0.00496 0.00721 2.09050 A2 2.11156 0.00068 0.00327 0.00190 0.00496 2.11652 A3 2.08810 -0.00037 -0.00514 -0.00665 -0.01200 2.07610 A4 2.09829 0.00181 0.00292 -0.00484 -0.00274 2.09554 A5 2.20206 -0.00186 -0.00529 -0.01544 -0.02246 2.17960 A6 1.98231 0.00005 0.00251 0.01993 0.02500 2.00731 A7 2.07945 0.00245 -0.00429 0.01451 0.01070 2.09016 A8 1.99539 0.00068 0.00700 0.00784 0.01420 2.00958 A9 2.20726 -0.00316 -0.00312 -0.02191 -0.02507 2.18219 A10 2.09255 -0.00112 0.00427 -0.00255 0.00173 2.09428 A11 2.10518 0.00078 0.00296 0.00460 0.00751 2.11269 A12 2.08506 0.00035 -0.00724 -0.00166 -0.00895 2.07611 A13 2.10598 -0.00142 -0.00218 -0.00568 -0.00807 2.09791 A14 2.07836 0.00011 -0.00389 -0.00265 -0.00645 2.07190 A15 2.09871 0.00131 0.00605 0.00850 0.01463 2.11335 A16 2.10414 -0.00138 -0.00324 -0.00463 -0.00790 2.09624 A17 2.07793 0.00012 -0.00361 -0.00277 -0.00636 2.07157 A18 2.10108 0.00126 0.00685 0.00741 0.01427 2.11535 A19 2.05004 -0.00330 0.00891 -0.04265 -0.03397 2.01606 A20 1.88630 0.00208 0.00274 0.03909 0.04189 1.92818 A21 1.81608 0.00214 0.00247 0.00598 0.00746 1.82354 A22 1.76160 0.00221 -0.00760 0.02373 0.01650 1.77810 A23 1.99896 -0.00101 -0.01356 -0.01414 -0.02889 1.97007 A24 1.95174 -0.00220 0.00845 -0.00852 0.00031 1.95204 A25 1.86415 0.00009 0.01327 0.04141 0.05359 1.91774 A26 1.90936 0.00642 0.01356 -0.03712 -0.04161 1.86775 A27 1.81023 0.00368 -0.00109 -0.01219 -0.01796 1.79226 A28 1.68250 0.00681 0.08840 0.05484 0.14730 1.82980 A29 2.01155 -0.00599 0.02033 -0.09474 -0.07176 1.93979 A30 2.16997 -0.00982 -0.10734 0.05098 -0.05830 2.11166 A31 1.71327 -0.00530 -0.00782 0.00996 0.00303 1.71630 A32 1.84142 0.00573 -0.00791 0.02948 0.02062 1.86204 A33 1.93592 0.00028 0.01888 0.00750 0.02329 1.95921 A34 2.02889 -0.00503 -0.02547 -0.07037 -0.09635 1.93254 A35 1.86520 0.00279 0.03638 0.01341 0.04881 1.91401 A36 2.04926 0.00066 -0.01171 0.01224 0.00115 2.05041 D1 0.06084 -0.00042 0.00835 -0.02429 -0.01581 0.04503 D2 -3.04333 -0.00064 0.00360 -0.01258 -0.00980 -3.05314 D3 -3.10484 0.00002 0.00931 -0.01413 -0.00451 -3.10935 D4 0.07418 -0.00020 0.00457 -0.00242 0.00149 0.07567 D5 -0.00559 0.00017 -0.00002 0.00779 0.00756 0.00197 D6 3.12765 0.00032 0.00002 0.00847 0.00841 3.13606 D7 -3.12343 -0.00027 -0.00110 -0.00235 -0.00370 -3.12713 D8 0.00981 -0.00012 -0.00107 -0.00167 -0.00285 0.00696 D9 -0.08268 0.00060 -0.01067 0.02768 0.01707 -0.06561 D10 3.01197 -0.00014 -0.02333 0.03653 0.01284 3.02481 D11 3.02595 0.00074 -0.00670 0.01670 0.01073 3.03668 D12 -0.16258 0.00001 -0.01936 0.02555 0.00649 -0.15609 D13 1.35959 0.00405 -0.01813 0.02268 0.00510 1.36470 D14 -0.44309 -0.00621 -0.12525 -0.04266 -0.16957 -0.61266 D15 -2.79126 -0.00091 0.01044 -0.07259 -0.06199 -2.85325 D16 -1.74672 0.00381 -0.02263 0.03413 0.01130 -1.73542 D17 2.73378 -0.00645 -0.12975 -0.03121 -0.16337 2.57041 D18 0.38561 -0.00116 0.00593 -0.06113 -0.05579 0.32982 D19 0.04788 -0.00050 0.00476 -0.01380 -0.00931 0.03858 D20 -3.12437 -0.00002 0.00465 0.00118 0.00573 -3.11864 D21 -3.04052 0.00019 0.01898 -0.02487 -0.00592 -3.04644 D22 0.07041 0.00067 0.01887 -0.00990 0.00912 0.07953 D23 2.09041 -0.00083 0.00869 -0.03257 -0.02304 2.06737 D24 -2.21653 0.00153 0.00611 0.00040 0.00678 -2.20975 D25 -0.13952 0.00107 0.01826 0.01192 0.03186 -0.10766 D26 -1.10217 -0.00144 -0.00506 -0.02172 -0.02631 -1.12848 D27 0.87408 0.00092 -0.00765 0.01125 0.00350 0.87758 D28 2.95109 0.00046 0.00451 0.02277 0.02858 2.97967 D29 0.00676 0.00025 0.00329 -0.00183 0.00156 0.00832 D30 3.13069 0.00043 0.00173 0.00894 0.01067 3.14137 D31 -3.10453 -0.00023 0.00322 -0.01674 -0.01345 -3.11798 D32 0.01941 -0.00005 0.00166 -0.00598 -0.00434 0.01507 D33 -0.02931 0.00012 -0.00587 0.00608 0.00027 -0.02904 D34 3.12075 -0.00002 -0.00585 0.00545 -0.00050 3.12025 D35 3.13014 -0.00005 -0.00421 -0.00469 -0.00884 3.12130 D36 -0.00298 -0.00019 -0.00420 -0.00533 -0.00961 -0.01259 D37 0.33026 -0.00315 -0.01667 -0.04451 -0.06149 0.26878 D38 -1.76810 0.00259 0.01765 0.01838 0.03556 -1.73254 D39 2.27863 -0.00244 0.02536 -0.02262 0.00261 2.28123 D40 -1.93080 0.00015 -0.02079 0.01625 -0.00448 -1.93529 D41 2.25402 0.00590 0.01353 0.07914 0.09257 2.34659 D42 0.01756 0.00086 0.02124 0.03814 0.05962 0.07717 D43 2.36204 -0.00052 -0.00818 0.00090 -0.00718 2.35486 D44 0.26367 0.00522 0.02614 0.06379 0.08988 0.35355 D45 -1.97279 0.00019 0.03385 0.02280 0.05692 -1.91587 D46 -0.41029 0.00255 0.00637 0.06118 0.06860 -0.34169 D47 1.54149 0.00435 -0.01812 0.07674 0.06204 1.60353 D48 -2.41502 0.00354 -0.02120 0.04503 0.02583 -2.38918 D49 1.62084 0.00201 0.03126 0.05567 0.08711 1.70795 D50 -2.71055 0.00381 0.00676 0.07123 0.08055 -2.63001 D51 -0.38388 0.00300 0.00369 0.03952 0.04434 -0.33953 D52 -2.60069 -0.00271 0.10188 0.08703 0.18172 -2.41897 D53 -0.64890 -0.00091 0.07739 0.10259 0.17516 -0.47375 D54 1.67777 -0.00172 0.07431 0.07088 0.13895 1.81673 Item Value Threshold Converged? Maximum Force 0.036704 0.000450 NO RMS Force 0.005404 0.000300 NO Maximum Displacement 0.286851 0.001800 NO RMS Displacement 0.045900 0.001200 NO Predicted change in Energy=-7.752429D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.212492 0.122712 0.056031 2 6 0 -6.840793 0.149533 -0.116886 3 6 0 -6.147817 1.395741 -0.140055 4 6 0 -6.858860 2.576326 -0.067507 5 6 0 -8.266566 2.546744 0.076578 6 6 0 -8.932470 1.337488 0.154954 7 1 0 -8.757858 -0.819302 0.106586 8 1 0 -6.352168 3.541316 -0.104878 9 1 0 -8.807450 3.491958 0.131974 10 1 0 -10.013439 1.295779 0.285754 11 6 0 -4.671487 1.293811 -0.175370 12 1 0 -4.188074 1.728202 -1.061672 13 1 0 -4.220785 1.890712 0.646655 14 6 0 -5.985252 -1.052426 -0.341846 15 1 0 -6.070198 -1.381674 -1.388775 16 1 0 -6.421147 -1.872834 0.247851 17 16 0 -4.342403 -0.436888 0.009812 18 8 0 -4.001869 -0.649461 1.404587 19 8 0 -3.407370 -0.931960 -0.994322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382815 0.000000 3 C 2.433502 1.426109 0.000000 4 C 2.804960 2.427362 1.380082 0.000000 5 C 2.424722 2.795868 2.420916 1.415369 0.000000 6 C 1.415569 2.420795 2.800842 2.425710 1.382705 7 H 1.089666 2.159565 3.432137 3.894456 3.401843 8 H 3.895323 3.426819 2.155571 1.090568 2.164952 9 H 3.422216 3.886062 3.397318 2.162216 1.090437 10 H 2.161544 3.397305 3.890288 3.422858 2.158757 11 C 3.736808 2.453300 1.480266 2.537929 3.815483 12 H 4.474684 3.228271 2.191005 2.973345 4.312739 13 H 4.405495 3.237150 2.139477 2.817718 4.138080 14 C 2.549480 1.492401 2.461843 3.742498 4.281763 15 H 2.989994 2.134505 3.046204 4.246587 4.733261 16 H 2.688479 2.097405 3.302842 4.481748 4.792451 17 S 3.910611 2.569415 2.576919 3.926575 4.930068 18 O 4.488228 3.318547 3.342733 4.553587 5.492447 19 O 5.030384 3.705119 3.695675 5.007978 6.071243 6 7 8 9 10 6 C 0.000000 7 H 2.164387 0.000000 8 H 3.403282 4.984682 0.000000 9 H 2.158217 4.311621 2.467173 0.000000 10 H 1.089652 2.466202 4.312764 2.510231 0.000000 11 C 4.273992 4.609033 2.807301 4.693879 5.361818 12 H 4.913465 5.360740 2.980963 5.086675 5.994783 13 H 4.769466 5.312334 2.798587 4.885323 5.834298 14 C 3.826826 2.818294 4.614460 5.370357 4.704704 15 H 4.239050 3.126641 5.095461 5.792885 5.051925 16 H 4.076953 2.567120 5.426067 5.872723 4.790210 17 S 4.923230 4.433041 4.458522 5.948731 5.936239 18 O 5.460804 4.932858 5.036368 6.470278 6.416753 19 O 6.082595 5.463736 5.428917 7.071100 7.088128 11 12 13 14 15 11 C 0.000000 12 H 1.099051 0.000000 13 H 1.111373 1.716351 0.000000 14 C 2.694164 3.388199 3.571070 0.000000 15 H 3.253762 3.649755 4.274555 1.100764 0.000000 16 H 3.642536 4.434966 4.377776 1.100371 1.744405 17 S 1.771414 2.420642 2.416213 1.789275 2.415356 18 O 2.592481 3.430800 2.659862 2.673240 3.552040 19 O 2.687514 2.773174 3.364807 2.661900 2.729192 16 17 18 19 16 H 0.000000 17 S 2.537673 0.000000 18 O 2.947471 1.451395 0.000000 19 O 3.392799 1.458652 2.487569 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 1.869752 1.400191 0.029271 2 6 0 0.681457 0.708939 -0.120079 3 6 0 0.681747 -0.717063 -0.137514 4 6 0 1.878344 -1.402502 -0.083150 5 6 0 3.096246 -0.691443 0.036765 6 6 0 3.091244 0.689329 0.109681 7 1 0 1.888931 2.488723 0.075114 8 1 0 1.904356 -2.492247 -0.116594 9 1 0 4.029423 -1.254051 0.078093 10 1 0 4.017580 1.252023 0.222012 11 6 0 -0.658160 -1.346150 -0.146835 12 1 0 -0.884727 -1.964376 -1.026822 13 1 0 -0.747202 -2.083583 0.679852 14 6 0 -0.654436 1.342166 -0.324229 15 1 0 -0.758685 1.666946 -1.370810 16 1 0 -0.662309 2.273373 0.261950 17 16 0 -1.784106 0.006758 0.052647 18 8 0 -2.160553 0.032495 1.454137 19 8 0 -2.859301 -0.019462 -0.932713 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5313711 0.6847451 0.6084454 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 341.5452739568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Cheletropic\inital_products_chele.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 0.012877 -0.000040 0.001916 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) = -0.955756710646E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9972 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 -0.007961236 0.002840396 -0.000500317 2 6 -0.001014508 0.004648025 -0.005846660 3 6 -0.004230986 -0.001408842 -0.000791203 4 6 -0.007132420 0.008836138 0.002056989 5 6 0.007018591 0.004656813 -0.000972325 6 6 0.000525646 -0.008793006 -0.000021071 7 1 0.000919155 0.000009200 -0.000260471 8 1 0.000275565 -0.000913921 -0.000046969 9 1 -0.000280020 -0.000906181 0.000052745 10 1 0.000295288 0.000837177 0.000090026 11 6 0.006894181 -0.000303751 -0.000219759 12 1 -0.001753863 0.002039000 -0.005549700 13 1 0.001119801 0.000376463 0.002234747 14 6 -0.003023534 0.012456282 0.003540246 15 1 0.000452140 -0.004563804 -0.004179137 16 1 0.010919999 -0.007079080 0.003448620 17 16 0.008838899 -0.018027424 0.006971555 18 8 -0.001796878 -0.001951990 -0.004406857 19 8 -0.010065819 0.007248505 0.004399540 ------------------------------------------------------------------- Cartesian Forces: Max 0.018027424 RMS 0.005257058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011941246 RMS 0.003005993 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -6.80D-03 DEPred=-7.75D-03 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 5.39D-01 DXNew= 4.4813D+00 1.6174D+00 Trust test= 8.77D-01 RLast= 5.39D-01 DXMaxT set to 2.66D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00677 0.00974 0.01293 0.01468 0.02148 Eigenvalues --- 0.02154 0.02155 0.02156 0.02156 0.02159 Eigenvalues --- 0.02337 0.03519 0.05016 0.05937 0.06119 Eigenvalues --- 0.06620 0.07252 0.08439 0.09196 0.09703 Eigenvalues --- 0.11252 0.13364 0.15998 0.16000 0.16011 Eigenvalues --- 0.16043 0.18659 0.21161 0.21999 0.22662 Eigenvalues --- 0.24482 0.24524 0.26348 0.29265 0.33694 Eigenvalues --- 0.33709 0.33725 0.33736 0.33821 0.35341 Eigenvalues --- 0.37157 0.37564 0.37820 0.42264 0.42399 Eigenvalues --- 0.45024 0.46466 0.47073 0.55775 0.79540 Eigenvalues --- 0.96407 RFO step: Lambda=-1.04473074D-02 EMin= 6.76649124D-03 Quartic linear search produced a step of -0.02448. Iteration 1 RMS(Cart)= 0.05839435 RMS(Int)= 0.00809199 Iteration 2 RMS(Cart)= 0.00920763 RMS(Int)= 0.00138325 Iteration 3 RMS(Cart)= 0.00021368 RMS(Int)= 0.00136748 Iteration 4 RMS(Cart)= 0.00000084 RMS(Int)= 0.00136748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61314 0.00353 -0.00021 0.00623 0.00595 2.61909 R2 2.67504 -0.00379 0.00019 -0.00608 -0.00587 2.66917 R3 2.05917 -0.00048 -0.00010 -0.00136 -0.00145 2.05772 R4 2.69495 0.00169 0.00149 0.00230 0.00405 2.69900 R5 2.82023 0.00724 0.00094 0.00804 0.00864 2.82887 R6 2.60798 0.00668 0.00003 0.01538 0.01539 2.62337 R7 2.79730 0.00747 0.00039 0.03084 0.03176 2.82906 R8 2.67466 -0.00421 0.00007 -0.00712 -0.00698 2.66768 R9 2.06088 -0.00068 -0.00007 -0.00246 -0.00253 2.05834 R10 2.61293 0.00609 -0.00005 0.01503 0.01507 2.62800 R11 2.06063 -0.00064 0.00004 -0.00293 -0.00289 2.05774 R12 2.05914 -0.00031 0.00002 -0.00169 -0.00167 2.05748 R13 2.07691 0.00451 0.00032 0.00950 0.00983 2.08673 R14 2.10019 0.00231 0.00023 0.00968 0.00991 2.11010 R15 3.34749 0.00572 0.00149 0.01905 0.02047 3.36795 R16 2.08014 0.00530 0.00273 0.00931 0.01204 2.09218 R17 2.07940 0.00280 -0.00011 0.01587 0.01576 2.09516 R18 3.38124 -0.00603 -0.00177 -0.07411 -0.07626 3.30498 R19 2.74274 -0.00437 0.00023 -0.00709 -0.00686 2.73588 R20 2.75645 -0.01194 0.00155 -0.01920 -0.01765 2.73881 A1 2.09050 -0.00119 -0.00018 -0.01290 -0.01321 2.07729 A2 2.11652 -0.00025 -0.00012 0.00470 0.00464 2.12116 A3 2.07610 0.00143 0.00029 0.00826 0.00861 2.08471 A4 2.09554 -0.00023 0.00007 0.00993 0.01017 2.10572 A5 2.17960 0.00174 0.00055 0.01545 0.01651 2.19611 A6 2.00731 -0.00148 -0.00061 -0.02457 -0.02611 1.98120 A7 2.09016 0.00100 -0.00026 0.00184 0.00140 2.09156 A8 2.00958 -0.00268 -0.00035 -0.00641 -0.00661 2.00298 A9 2.18219 0.00167 0.00061 0.00462 0.00526 2.18745 A10 2.09428 -0.00235 -0.00004 -0.01173 -0.01180 2.08248 A11 2.11269 0.00048 -0.00018 0.00437 0.00418 2.11688 A12 2.07611 0.00187 0.00022 0.00748 0.00770 2.08380 A13 2.09791 0.00103 0.00020 0.00694 0.00723 2.10514 A14 2.07190 0.00021 0.00016 -0.00198 -0.00187 2.07003 A15 2.11335 -0.00123 -0.00036 -0.00495 -0.00536 2.10799 A16 2.09624 0.00175 0.00019 0.00636 0.00659 2.10283 A17 2.07157 -0.00003 0.00016 -0.00030 -0.00017 2.07140 A18 2.11535 -0.00173 -0.00035 -0.00603 -0.00640 2.10895 A19 2.01606 -0.00321 0.00083 -0.04850 -0.04724 1.96883 A20 1.92818 0.00049 -0.00103 0.01598 0.01474 1.94293 A21 1.82354 0.00146 -0.00018 0.00786 0.00706 1.83060 A22 1.77810 0.00118 -0.00040 0.02054 0.02022 1.79831 A23 1.97007 0.00107 0.00071 -0.00131 -0.00051 1.96955 A24 1.95204 -0.00114 -0.00001 0.00621 0.00580 1.95784 A25 1.91774 -0.00161 -0.00131 -0.01128 -0.01552 1.90222 A26 1.86775 0.00713 0.00102 0.14648 0.15303 2.02077 A27 1.79226 0.00383 0.00044 0.05222 0.05379 1.84605 A28 1.82980 0.00149 -0.00361 0.05703 0.04405 1.87385 A29 1.93979 -0.00021 0.00176 0.03055 0.03034 1.97013 A30 2.11166 -0.01000 0.00143 -0.25886 -0.25848 1.85318 A31 1.71630 -0.00112 -0.00007 -0.01091 -0.01193 1.70437 A32 1.86204 0.00372 -0.00050 0.03586 0.03477 1.89681 A33 1.95921 -0.00354 -0.00057 -0.02491 -0.02431 1.93491 A34 1.93254 -0.00017 0.00236 -0.01835 -0.01529 1.91725 A35 1.91401 -0.00091 -0.00119 0.00838 0.00682 1.92082 A36 2.05041 0.00159 -0.00003 0.00665 0.00659 2.05699 D1 0.04503 -0.00007 0.00039 -0.00401 -0.00366 0.04137 D2 -3.05314 -0.00092 0.00024 -0.02723 -0.02680 -3.07994 D3 -3.10935 0.00010 0.00011 0.00118 0.00122 -3.10813 D4 0.07567 -0.00074 -0.00004 -0.02204 -0.02192 0.05374 D5 0.00197 -0.00012 -0.00019 -0.00139 -0.00154 0.00044 D6 3.13606 0.00007 -0.00021 0.00363 0.00343 3.13949 D7 -3.12713 -0.00028 0.00009 -0.00644 -0.00629 -3.13342 D8 0.00696 -0.00010 0.00007 -0.00142 -0.00132 0.00564 D9 -0.06561 0.00025 -0.00042 0.00894 0.00856 -0.05705 D10 3.02481 0.00008 -0.00031 0.01009 0.00986 3.03467 D11 3.03668 0.00109 -0.00026 0.03082 0.02993 3.06661 D12 -0.15609 0.00091 -0.00016 0.03198 0.03123 -0.12486 D13 1.36470 0.00005 -0.00012 -0.07459 -0.07311 1.29159 D14 -0.61266 -0.00465 0.00415 -0.21278 -0.20956 -0.82222 D15 -2.85325 0.00112 0.00152 -0.01660 -0.01548 -2.86873 D16 -1.73542 -0.00078 -0.00028 -0.09747 -0.09555 -1.83098 D17 2.57041 -0.00548 0.00400 -0.23566 -0.23201 2.33840 D18 0.32982 0.00029 0.00137 -0.03949 -0.03792 0.29189 D19 0.03858 -0.00035 0.00023 -0.00909 -0.00880 0.02978 D20 -3.11864 -0.00018 -0.00014 -0.00076 -0.00087 -3.11951 D21 -3.04644 -0.00002 0.00014 -0.01001 -0.00986 -3.05630 D22 0.07953 0.00015 -0.00022 -0.00168 -0.00194 0.07760 D23 2.06737 0.00037 0.00056 -0.01964 -0.01901 2.04836 D24 -2.20975 0.00019 -0.00017 -0.01297 -0.01334 -2.22309 D25 -0.10766 -0.00005 -0.00078 0.00729 0.00574 -0.10192 D26 -1.12848 0.00015 0.00064 -0.01853 -0.01779 -1.14626 D27 0.87758 -0.00003 -0.00009 -0.01187 -0.01211 0.86547 D28 2.97967 -0.00027 -0.00070 0.00839 0.00697 2.98664 D29 0.00832 0.00018 -0.00004 0.00344 0.00337 0.01169 D30 3.14137 0.00008 -0.00026 0.00439 0.00411 -3.13771 D31 -3.11798 0.00003 0.00033 -0.00469 -0.00437 -3.12235 D32 0.01507 -0.00007 0.00011 -0.00374 -0.00363 0.01144 D33 -0.02904 0.00002 -0.00001 0.00174 0.00171 -0.02733 D34 3.12025 -0.00017 0.00001 -0.00343 -0.00339 3.11686 D35 3.12130 0.00012 0.00022 0.00075 0.00094 3.12224 D36 -0.01259 -0.00008 0.00024 -0.00442 -0.00416 -0.01676 D37 0.26878 0.00030 0.00151 -0.02892 -0.02687 0.24191 D38 -1.73254 -0.00018 -0.00087 -0.01538 -0.01562 -1.74816 D39 2.28123 -0.00258 -0.00006 -0.03394 -0.03344 2.24779 D40 -1.93529 0.00260 0.00011 0.02718 0.02738 -1.90790 D41 2.34659 0.00213 -0.00227 0.04072 0.03862 2.38521 D42 0.07717 -0.00028 -0.00146 0.02216 0.02081 0.09798 D43 2.35486 0.00118 0.00018 -0.00175 -0.00158 2.35328 D44 0.35355 0.00070 -0.00220 0.01179 0.00966 0.36321 D45 -1.91587 -0.00170 -0.00139 -0.00677 -0.00815 -1.92402 D46 -0.34169 -0.00015 -0.00168 0.03600 0.03395 -0.30775 D47 1.60353 0.00342 -0.00152 0.06520 0.06240 1.66593 D48 -2.38918 0.00466 -0.00063 0.06614 0.06441 -2.32477 D49 1.70795 0.00000 -0.00213 0.06560 0.06280 1.77075 D50 -2.63001 0.00356 -0.00197 0.09480 0.09126 -2.53875 D51 -0.33953 0.00481 -0.00109 0.09574 0.09326 -0.24627 D52 -2.41897 -0.00667 -0.00445 -0.04501 -0.04498 -2.46395 D53 -0.47375 -0.00311 -0.00429 -0.01582 -0.01652 -0.49027 D54 1.81673 -0.00186 -0.00340 -0.01488 -0.01452 1.80221 Item Value Threshold Converged? Maximum Force 0.011941 0.000450 NO RMS Force 0.003006 0.000300 NO Maximum Displacement 0.506896 0.001800 NO RMS Displacement 0.063331 0.001200 NO Predicted change in Energy=-6.540570D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.243524 0.131511 0.025635 2 6 0 -6.866323 0.163325 -0.126690 3 6 0 -6.162886 1.406324 -0.131789 4 6 0 -6.868087 2.599382 -0.051327 5 6 0 -8.273995 2.564396 0.071265 6 6 0 -8.950199 1.350396 0.125513 7 1 0 -8.790831 -0.809125 0.062469 8 1 0 -6.357194 3.561098 -0.073810 9 1 0 -8.815809 3.507124 0.129765 10 1 0 -10.032152 1.319029 0.243050 11 6 0 -4.671203 1.282543 -0.159920 12 1 0 -4.222578 1.719074 -1.069616 13 1 0 -4.199235 1.873023 0.661914 14 6 0 -5.978546 -1.026159 -0.321409 15 1 0 -6.107076 -1.406562 -1.353165 16 1 0 -6.152909 -1.876165 0.368760 17 16 0 -4.353644 -0.464005 -0.001423 18 8 0 -3.997008 -0.747609 1.372771 19 8 0 -3.455301 -0.921822 -1.042524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385964 0.000000 3 C 2.445197 1.428250 0.000000 4 C 2.826330 2.437223 1.388225 0.000000 5 C 2.433504 2.790317 2.416432 1.411677 0.000000 6 C 1.412461 2.411489 2.799723 2.434426 1.390680 7 H 1.088897 2.164525 3.442680 3.915075 3.412893 8 H 3.915380 3.436113 2.164294 1.089227 2.165315 9 H 3.425364 3.879079 3.394079 2.156481 1.088907 10 H 2.157929 3.390402 3.888360 3.425969 2.161380 11 C 3.757763 2.464205 1.497074 2.563622 3.831019 12 H 4.459590 3.209183 2.177643 2.968261 4.293037 13 H 4.449043 3.264708 2.168800 2.856410 4.174989 14 C 2.567248 1.496976 2.446817 3.742830 4.279646 15 H 2.971728 2.131958 3.067117 4.280363 4.742684 16 H 2.918761 2.216744 3.320450 4.551755 4.930121 17 S 3.935293 2.592834 2.605472 3.963490 4.954357 18 O 4.540983 3.363206 3.405020 4.633951 5.563805 19 O 5.017724 3.694776 3.685203 5.002845 6.050955 6 7 8 9 10 6 C 0.000000 7 H 2.166311 0.000000 8 H 3.413299 5.003999 0.000000 9 H 2.160915 4.316845 2.467619 0.000000 10 H 1.088770 2.470329 4.316548 2.506009 0.000000 11 C 4.289042 4.625566 2.835806 4.712795 5.376196 12 H 4.890262 5.342503 2.990196 5.072811 5.969445 13 H 4.809627 5.351261 2.836842 4.926075 5.874118 14 C 3.831250 2.846649 4.609513 5.366961 4.717016 15 H 4.227370 3.092489 5.135851 5.803501 5.038151 16 H 4.277230 2.861996 5.459069 6.010653 5.027285 17 S 4.943327 4.451046 4.496767 5.974779 5.956880 18 O 5.521900 4.970052 5.121332 6.547416 6.478443 19 O 6.059801 5.449916 5.427335 7.051586 7.066051 11 12 13 14 15 11 C 0.000000 12 H 1.104251 0.000000 13 H 1.116616 1.738517 0.000000 14 C 2.658069 3.343583 3.540922 0.000000 15 H 3.273661 3.660784 4.296054 1.107135 0.000000 16 H 3.528795 4.326760 4.237828 1.108713 1.785400 17 S 1.782245 2.433937 2.434247 1.748918 2.406272 18 O 2.631578 3.478601 2.722852 2.621895 3.509607 19 O 2.667702 2.750233 3.357038 2.626340 2.713555 16 17 18 19 16 H 0.000000 17 S 2.317020 0.000000 18 O 2.632411 1.447767 0.000000 19 O 3.190546 1.449313 2.481420 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 1.878008 1.418549 0.002376 2 6 0 0.695891 0.706148 -0.124042 3 6 0 0.702034 -0.722062 -0.115341 4 6 0 1.907514 -1.407185 -0.047574 5 6 0 3.112499 -0.678077 0.048576 6 6 0 3.097897 0.711923 0.089540 7 1 0 1.886895 2.507097 0.028478 8 1 0 1.940928 -2.495828 -0.060002 9 1 0 4.051575 -1.227146 0.097336 10 1 0 4.023391 1.277110 0.186720 11 6 0 -0.654675 -1.354969 -0.115510 12 1 0 -0.842090 -1.965395 -1.016413 13 1 0 -0.758128 -2.093782 0.715322 14 6 0 -0.668134 1.296473 -0.302616 15 1 0 -0.761920 1.680462 -1.336784 16 1 0 -0.927501 2.127659 0.383754 17 16 0 -1.794495 0.005339 0.048097 18 8 0 -2.222721 0.087986 1.428613 19 8 0 -2.818209 -0.053036 -0.976165 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5412254 0.6788476 0.6039217 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 341.2585848737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Cheletropic\inital_products_chele.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.008136 0.002990 -0.002616 Ang= 1.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.976442273586E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9972 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 -0.002720759 0.003968388 -0.001119147 2 6 0.005328228 -0.001711402 -0.000026705 3 6 0.002014153 -0.001637532 0.001932971 4 6 -0.003066264 -0.000193705 0.000540826 5 6 0.003876518 -0.000134875 -0.000524127 6 6 0.002438331 -0.003585097 -0.000328699 7 1 0.001348554 -0.000109540 -0.000278202 8 1 0.000571086 -0.001101199 0.000126561 9 1 -0.000992233 -0.000415609 0.000215904 10 1 -0.000120135 0.001035855 -0.000001988 11 6 -0.001173020 0.002633766 0.002152136 12 1 -0.000635899 0.000315559 -0.001965583 13 1 -0.001971979 -0.001895108 -0.001663243 14 6 -0.006648260 -0.002798590 0.003592044 15 1 -0.000915200 -0.004225545 -0.000862300 16 1 -0.011104571 -0.001428892 -0.001726230 17 16 0.016116302 0.009800239 0.000279226 18 8 -0.000181620 -0.000845676 -0.000012513 19 8 -0.002163233 0.002328962 -0.000330929 ------------------------------------------------------------------- Cartesian Forces: Max 0.016116302 RMS 0.003561469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016531905 RMS 0.002498034 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -2.07D-03 DEPred=-6.54D-03 R= 3.16D-01 Trust test= 3.16D-01 RLast= 5.18D-01 DXMaxT set to 2.66D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00718 0.00979 0.01290 0.01481 0.02154 Eigenvalues --- 0.02154 0.02155 0.02155 0.02156 0.02159 Eigenvalues --- 0.02920 0.04091 0.05304 0.05958 0.06847 Eigenvalues --- 0.07097 0.07855 0.08499 0.09094 0.09850 Eigenvalues --- 0.11246 0.13147 0.15952 0.16000 0.16002 Eigenvalues --- 0.16013 0.20643 0.21340 0.21999 0.22619 Eigenvalues --- 0.24511 0.25151 0.26353 0.29283 0.33698 Eigenvalues --- 0.33713 0.33725 0.33735 0.34117 0.35405 Eigenvalues --- 0.37096 0.37344 0.38075 0.42310 0.42414 Eigenvalues --- 0.44292 0.46446 0.46784 0.56068 0.78322 Eigenvalues --- 0.96397 RFO step: Lambda=-2.62623569D-03 EMin= 7.17535265D-03 Quartic linear search produced a step of -0.37419. Iteration 1 RMS(Cart)= 0.04314139 RMS(Int)= 0.00121074 Iteration 2 RMS(Cart)= 0.00129531 RMS(Int)= 0.00055544 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00055544 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61909 -0.00054 -0.00223 0.00488 0.00263 2.62172 R2 2.66917 -0.00385 0.00220 -0.01227 -0.01007 2.65909 R3 2.05772 -0.00059 0.00054 -0.00174 -0.00120 2.05652 R4 2.69900 -0.00079 -0.00151 -0.00590 -0.00766 2.69134 R5 2.82887 -0.00398 -0.00323 0.00002 -0.00319 2.82569 R6 2.62337 -0.00130 -0.00576 0.00665 0.00089 2.62426 R7 2.82906 -0.00442 -0.01189 -0.00092 -0.01301 2.81605 R8 2.66768 -0.00350 0.00261 -0.01143 -0.00880 2.65888 R9 2.05834 -0.00071 0.00095 -0.00255 -0.00160 2.05674 R10 2.62800 -0.00107 -0.00564 0.00622 0.00060 2.62860 R11 2.05774 0.00015 0.00108 -0.00116 -0.00008 2.05766 R12 2.05748 0.00009 0.00062 -0.00056 0.00007 2.05755 R13 2.08673 0.00149 -0.00368 0.00904 0.00537 2.09210 R14 2.11010 -0.00306 -0.00371 -0.00197 -0.00568 2.10442 R15 3.36795 -0.00147 -0.00766 0.00332 -0.00425 3.36371 R16 2.09218 0.00236 -0.00451 0.00597 0.00146 2.09365 R17 2.09516 0.00177 -0.00590 0.00883 0.00293 2.09809 R18 3.30498 0.01653 0.02854 0.04026 0.06904 3.37401 R19 2.73588 0.00011 0.00257 -0.00350 -0.00093 2.73495 R20 2.73881 -0.00184 0.00660 -0.01447 -0.00786 2.73094 A1 2.07729 0.00072 0.00494 0.00034 0.00518 2.08247 A2 2.12116 -0.00164 -0.00174 -0.00810 -0.00982 2.11134 A3 2.08471 0.00092 -0.00322 0.00786 0.00465 2.08936 A4 2.10572 -0.00116 -0.00381 -0.00372 -0.00747 2.09825 A5 2.19611 -0.00262 -0.00618 -0.00840 -0.01435 2.18176 A6 1.98120 0.00377 0.00977 0.01247 0.02197 2.00317 A7 2.09156 -0.00006 -0.00053 0.00511 0.00457 2.09613 A8 2.00298 0.00258 0.00247 0.00405 0.00573 2.00871 A9 2.18745 -0.00249 -0.00197 -0.00733 -0.00917 2.17828 A10 2.08248 0.00038 0.00442 -0.00397 0.00039 2.08287 A11 2.11688 -0.00123 -0.00156 -0.00492 -0.00648 2.11040 A12 2.08380 0.00085 -0.00288 0.00898 0.00611 2.08991 A13 2.10514 -0.00001 -0.00271 0.00059 -0.00214 2.10299 A14 2.07003 0.00112 0.00070 0.00668 0.00738 2.07741 A15 2.10799 -0.00110 0.00200 -0.00722 -0.00521 2.10278 A16 2.10283 0.00016 -0.00247 0.00281 0.00031 2.10314 A17 2.07140 0.00099 0.00006 0.00584 0.00592 2.07732 A18 2.10895 -0.00115 0.00239 -0.00864 -0.00623 2.10273 A19 1.96883 -0.00060 0.01768 -0.03554 -0.01801 1.95082 A20 1.94293 0.00010 -0.00552 0.00999 0.00475 1.94768 A21 1.83060 -0.00055 -0.00264 0.00860 0.00591 1.83651 A22 1.79831 0.00052 -0.00756 0.01861 0.01100 1.80931 A23 1.96955 0.00101 0.00019 0.00212 0.00209 1.97165 A24 1.95784 -0.00047 -0.00217 -0.00468 -0.00636 1.95148 A25 1.90222 0.00197 0.00581 0.00686 0.01365 1.91586 A26 2.02077 -0.00341 -0.05726 0.01965 -0.03989 1.98089 A27 1.84605 -0.00579 -0.02013 0.00438 -0.01712 1.82893 A28 1.87385 -0.00367 -0.01648 -0.03483 -0.04819 1.82566 A29 1.97013 0.00078 -0.01135 -0.01363 -0.02370 1.94643 A30 1.85318 0.01036 0.09672 0.01802 0.11546 1.96864 A31 1.70437 0.00032 0.00446 -0.00453 -0.00013 1.70424 A32 1.89681 -0.00053 -0.01301 0.02084 0.00832 1.90513 A33 1.93491 -0.00020 0.00910 -0.02375 -0.01520 1.91970 A34 1.91725 -0.00021 0.00572 -0.00525 0.00017 1.91742 A35 1.92082 -0.00041 -0.00255 -0.00895 -0.01124 1.90959 A36 2.05699 0.00091 -0.00247 0.01758 0.01513 2.07212 D1 0.04137 -0.00069 0.00137 -0.01933 -0.01800 0.02337 D2 -3.07994 -0.00011 0.01003 -0.04187 -0.03201 -3.11195 D3 -3.10813 -0.00044 -0.00046 -0.00410 -0.00457 -3.11271 D4 0.05374 0.00014 0.00820 -0.02665 -0.01859 0.03515 D5 0.00044 0.00019 0.00058 0.00200 0.00261 0.00304 D6 3.13949 0.00020 -0.00128 0.00849 0.00728 -3.13642 D7 -3.13342 -0.00004 0.00235 -0.01283 -0.01058 3.13919 D8 0.00564 -0.00003 0.00049 -0.00634 -0.00591 -0.00027 D9 -0.05705 0.00073 -0.00320 0.02513 0.02199 -0.03506 D10 3.03467 0.00150 -0.00369 0.06286 0.05956 3.09423 D11 3.06661 0.00015 -0.01120 0.04486 0.03427 3.10088 D12 -0.12486 0.00092 -0.01169 0.08259 0.07184 -0.05302 D13 1.29159 -0.00123 0.02736 -0.06009 -0.03292 1.25867 D14 -0.82222 0.00442 0.07842 -0.03341 0.04513 -0.77709 D15 -2.86873 -0.00258 0.00579 -0.07003 -0.06357 -2.93231 D16 -1.83098 -0.00064 0.03575 -0.08109 -0.04598 -1.87696 D17 2.33840 0.00501 0.08681 -0.05442 0.03206 2.37047 D18 0.29189 -0.00198 0.01419 -0.09104 -0.07664 0.21525 D19 0.02978 -0.00023 0.00329 -0.01321 -0.01007 0.01971 D20 -3.11951 0.00000 0.00033 0.00186 0.00207 -3.11744 D21 -3.05630 -0.00124 0.00369 -0.05561 -0.05202 -3.10831 D22 0.07760 -0.00101 0.00072 -0.04054 -0.03987 0.03772 D23 2.04836 -0.00096 0.00711 -0.04772 -0.04053 2.00783 D24 -2.22309 -0.00062 0.00499 -0.04029 -0.03508 -2.25817 D25 -0.10192 -0.00147 -0.00215 -0.03508 -0.03644 -0.13836 D26 -1.14626 -0.00006 0.00666 -0.00717 -0.00047 -1.14673 D27 0.86547 0.00028 0.00453 0.00027 0.00498 0.87045 D28 2.98664 -0.00057 -0.00261 0.00547 0.00363 2.99027 D29 0.01169 -0.00023 -0.00126 -0.00375 -0.00501 0.00668 D30 -3.13771 -0.00001 -0.00154 0.00303 0.00155 -3.13616 D31 -3.12235 -0.00045 0.00164 -0.01847 -0.01695 -3.13930 D32 0.01144 -0.00023 0.00136 -0.01169 -0.01039 0.00105 D33 -0.02733 0.00025 -0.00064 0.00959 0.00899 -0.01834 D34 3.11686 0.00023 0.00127 0.00294 0.00423 3.12109 D35 3.12224 0.00001 -0.00035 0.00260 0.00227 3.12451 D36 -0.01676 -0.00001 0.00156 -0.00404 -0.00249 -0.01924 D37 0.24191 -0.00001 0.01005 -0.01955 -0.01001 0.23190 D38 -1.74816 0.00024 0.00585 -0.01804 -0.01264 -1.76080 D39 2.24779 -0.00038 0.01251 -0.03947 -0.02739 2.22040 D40 -1.90790 0.00052 -0.01025 0.01733 0.00703 -1.90088 D41 2.38521 0.00077 -0.01445 0.01883 0.00440 2.38961 D42 0.09798 0.00015 -0.00779 -0.00260 -0.01036 0.08763 D43 2.35328 -0.00050 0.00059 -0.00456 -0.00405 2.34923 D44 0.36321 -0.00025 -0.00362 -0.00305 -0.00668 0.35653 D45 -1.92402 -0.00087 0.00305 -0.02448 -0.02143 -1.94545 D46 -0.30775 0.00132 -0.01270 0.06306 0.05011 -0.25764 D47 1.66593 0.00081 -0.02335 0.08247 0.05930 1.72524 D48 -2.32477 0.00152 -0.02410 0.09450 0.07056 -2.25421 D49 1.77075 0.00045 -0.02350 0.06663 0.04328 1.81404 D50 -2.53875 -0.00006 -0.03415 0.08604 0.05247 -2.48628 D51 -0.24627 0.00065 -0.03490 0.09808 0.06373 -0.18254 D52 -2.46395 0.00290 0.01683 0.02816 0.04325 -2.42070 D53 -0.49027 0.00239 0.00618 0.04758 0.05244 -0.43783 D54 1.80221 0.00310 0.00543 0.05961 0.06370 1.86591 Item Value Threshold Converged? Maximum Force 0.016532 0.000450 NO RMS Force 0.002498 0.000300 NO Maximum Displacement 0.201559 0.001800 NO RMS Displacement 0.042992 0.001200 NO Predicted change in Energy=-2.707164D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.239944 0.135386 -0.009082 2 6 0 -6.857241 0.159939 -0.119916 3 6 0 -6.158498 1.400799 -0.100947 4 6 0 -6.861968 2.594915 -0.013241 5 6 0 -8.265503 2.562959 0.080432 6 6 0 -8.944581 1.349058 0.093420 7 1 0 -8.784010 -0.807013 0.004688 8 1 0 -6.342918 3.551529 -0.020223 9 1 0 -8.812316 3.502432 0.143794 10 1 0 -10.029232 1.324003 0.185091 11 6 0 -4.673707 1.290939 -0.164051 12 1 0 -4.268743 1.729342 -1.096498 13 1 0 -4.184213 1.885391 0.640403 14 6 0 -5.987335 -1.046724 -0.271953 15 1 0 -6.108705 -1.470558 -1.288368 16 1 0 -6.259569 -1.877714 0.412174 17 16 0 -4.326515 -0.447708 -0.006072 18 8 0 -3.914310 -0.728145 1.352620 19 8 0 -3.479190 -0.883052 -1.092801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387355 0.000000 3 C 2.437647 1.424195 0.000000 4 C 2.819241 2.437316 1.388696 0.000000 5 C 2.429357 2.792462 2.413086 1.407020 0.000000 6 C 1.407132 2.411743 2.793334 2.429159 1.390997 7 H 1.088262 2.159389 3.432040 3.907388 3.410469 8 H 3.907539 3.431814 2.160131 1.088380 2.164193 9 H 3.418769 3.881252 3.394040 2.156873 1.088866 10 H 2.156865 3.392581 3.882048 3.418496 2.157941 11 C 3.751981 2.459457 1.490187 2.551781 3.818220 12 H 4.415157 3.180733 2.161074 2.940660 4.249020 13 H 4.464672 3.271138 2.163847 2.846234 4.174876 14 C 2.557486 1.495289 2.459453 3.754125 4.282994 15 H 2.959360 2.141054 3.107594 4.326827 4.774375 16 H 2.855155 2.189147 3.319963 4.533021 4.883994 17 S 3.956631 2.605142 2.604254 3.960572 4.958550 18 O 4.616387 3.408504 3.417841 4.647257 5.602027 19 O 4.987628 3.666819 3.657655 4.970402 6.013340 6 7 8 9 10 6 C 0.000000 7 H 2.163861 0.000000 8 H 3.410637 4.995641 0.000000 9 H 2.158021 4.311782 2.475325 0.000000 10 H 1.088806 2.474743 4.311953 2.495625 0.000000 11 C 4.279023 4.617842 2.813756 4.702505 5.366996 12 H 4.839834 5.294652 2.963265 5.032517 5.915235 13 H 4.821613 5.367616 2.805788 4.927552 5.889543 14 C 3.823425 2.820529 4.618846 5.371051 4.708097 15 H 4.231048 3.044593 5.185017 5.838770 5.034997 16 H 4.209863 2.772228 5.447072 5.961083 4.951052 17 S 4.956289 4.471965 4.478836 5.979002 5.974654 18 O 5.586053 5.053427 5.108663 6.584034 6.554900 19 O 6.021622 5.417691 5.386731 7.014547 7.029022 11 12 13 14 15 11 C 0.000000 12 H 1.107091 0.000000 13 H 1.113609 1.745945 0.000000 14 C 2.683641 3.367489 3.561031 0.000000 15 H 3.308953 3.696165 4.322756 1.107910 0.000000 16 H 3.589896 4.387521 4.303504 1.110264 1.755102 17 S 1.779998 2.435552 2.425187 1.785451 2.422128 18 O 2.636982 3.487556 2.722254 2.652954 3.513028 19 O 2.648713 2.729104 3.341457 2.644120 2.701436 16 17 18 19 16 H 0.000000 17 S 2.440604 0.000000 18 O 2.776002 1.447274 0.000000 19 O 3.314334 1.445152 2.488656 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 1.893166 1.410007 -0.002691 2 6 0 0.698140 0.712143 -0.100939 3 6 0 0.697142 -0.712041 -0.095236 4 6 0 1.896636 -1.409067 -0.033204 5 6 0 3.105920 -0.694383 0.047808 6 6 0 3.103492 0.696369 0.073811 7 1 0 1.906047 2.497934 0.021023 8 1 0 1.912632 -2.497190 -0.050593 9 1 0 4.043742 -1.245971 0.091035 10 1 0 4.038159 1.248810 0.155700 11 6 0 -0.651946 -1.343205 -0.142659 12 1 0 -0.805126 -1.915082 -1.078150 13 1 0 -0.774597 -2.108724 0.656755 14 6 0 -0.653607 1.339156 -0.225531 15 1 0 -0.771664 1.777554 -1.236142 16 1 0 -0.812388 2.190525 0.469196 17 16 0 -1.803663 0.000757 0.046307 18 8 0 -2.278606 0.030565 1.413107 19 8 0 -2.772877 -0.024796 -1.025343 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5272704 0.6781566 0.6028062 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 341.0727211028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Cheletropic\inital_products_chele.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.009823 0.002554 0.001525 Ang= -1.18 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) = -0.100420700140 A.U. after 17 cycles NFock= 16 Conv=0.24D-08 -V/T= 0.9971 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 -0.002710504 0.001035151 0.000284284 2 6 0.004759980 -0.001876302 0.000535981 3 6 0.000029244 -0.002225946 -0.000505307 4 6 -0.002028619 0.001126254 -0.000187683 5 6 0.002075083 0.001338347 -0.000304356 6 6 -0.000102099 -0.002396281 0.000048326 7 1 0.000428749 -0.000344149 -0.000488075 8 1 0.000464933 -0.000307697 0.000449201 9 1 -0.000634953 -0.000048158 0.000295164 10 1 -0.000358686 0.000584206 -0.000179810 11 6 0.001948144 0.001486991 0.002655865 12 1 0.000291952 -0.000251614 -0.001026022 13 1 -0.001016265 -0.000539723 -0.000931647 14 6 0.000674757 0.002313294 0.001594930 15 1 -0.000064419 -0.002397228 -0.000781135 16 1 -0.000334881 0.002631646 -0.000549177 17 16 -0.003231722 -0.000196977 0.002277035 18 8 -0.000218320 -0.000262403 -0.001759529 19 8 0.000027626 0.000330590 -0.001428046 ------------------------------------------------------------------- Cartesian Forces: Max 0.004759980 RMS 0.001445627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003065364 RMS 0.000704394 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 15 DE= -2.78D-03 DEPred=-2.71D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.06D-01 DXNew= 4.4813D+00 9.1892D-01 Trust test= 1.03D+00 RLast= 3.06D-01 DXMaxT set to 2.66D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00568 0.00943 0.01271 0.01473 0.02145 Eigenvalues --- 0.02153 0.02155 0.02155 0.02156 0.02158 Eigenvalues --- 0.02994 0.03912 0.05424 0.05897 0.06918 Eigenvalues --- 0.06990 0.07898 0.08524 0.09118 0.09818 Eigenvalues --- 0.11198 0.13137 0.15802 0.16000 0.16002 Eigenvalues --- 0.16014 0.21095 0.21999 0.22145 0.22677 Eigenvalues --- 0.24539 0.25771 0.26768 0.29291 0.33702 Eigenvalues --- 0.33714 0.33722 0.33741 0.34141 0.35330 Eigenvalues --- 0.37124 0.37673 0.38470 0.42292 0.42680 Eigenvalues --- 0.43739 0.46470 0.46967 0.56116 0.78666 Eigenvalues --- 0.96523 RFO step: Lambda=-8.14407696D-04 EMin= 5.67882253D-03 Quartic linear search produced a step of 0.10758. Iteration 1 RMS(Cart)= 0.04044697 RMS(Int)= 0.00078444 Iteration 2 RMS(Cart)= 0.00097940 RMS(Int)= 0.00014765 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00014765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62172 0.00196 0.00028 0.00632 0.00655 2.62827 R2 2.65909 -0.00069 -0.00108 -0.00362 -0.00468 2.65442 R3 2.05652 0.00008 -0.00013 0.00022 0.00009 2.05660 R4 2.69134 -0.00071 -0.00082 -0.00316 -0.00411 2.68723 R5 2.82569 -0.00307 -0.00034 -0.01235 -0.01284 2.81285 R6 2.62426 0.00125 0.00010 0.00472 0.00479 2.62905 R7 2.81605 0.00013 -0.00140 0.00182 0.00054 2.81658 R8 2.65888 -0.00070 -0.00095 -0.00357 -0.00446 2.65442 R9 2.05674 -0.00005 -0.00017 -0.00043 -0.00060 2.05614 R10 2.62860 0.00140 0.00006 0.00481 0.00495 2.63355 R11 2.05766 0.00029 -0.00001 0.00094 0.00093 2.05859 R12 2.05755 0.00033 0.00001 0.00116 0.00117 2.05872 R13 2.09210 0.00087 0.00058 0.00310 0.00368 2.09578 R14 2.10442 -0.00141 -0.00061 -0.00430 -0.00491 2.09950 R15 3.36371 -0.00041 -0.00046 -0.00349 -0.00384 3.35987 R16 2.09365 0.00164 0.00016 0.00364 0.00379 2.09744 R17 2.09809 -0.00223 0.00032 -0.00469 -0.00437 2.09372 R18 3.37401 -0.00236 0.00743 -0.01018 -0.00280 3.37122 R19 2.73495 -0.00166 -0.00010 -0.00417 -0.00427 2.73068 R20 2.73094 0.00099 -0.00085 -0.00285 -0.00369 2.72725 A1 2.08247 0.00003 0.00056 0.00051 0.00090 2.08337 A2 2.11134 -0.00062 -0.00106 -0.00572 -0.00670 2.10464 A3 2.08936 0.00058 0.00050 0.00523 0.00581 2.09518 A4 2.09825 -0.00013 -0.00080 -0.00073 -0.00146 2.09678 A5 2.18176 -0.00061 -0.00154 -0.00508 -0.00614 2.17561 A6 2.00317 0.00074 0.00236 0.00581 0.00762 2.01078 A7 2.09613 0.00000 0.00049 0.00060 0.00101 2.09713 A8 2.00871 0.00003 0.00062 0.00262 0.00287 2.01158 A9 2.17828 -0.00003 -0.00099 -0.00309 -0.00381 2.17447 A10 2.08287 0.00015 0.00004 0.00018 0.00012 2.08299 A11 2.11040 -0.00061 -0.00070 -0.00489 -0.00553 2.10486 A12 2.08991 0.00046 0.00066 0.00472 0.00543 2.09533 A13 2.10299 0.00004 -0.00023 0.00022 -0.00001 2.10298 A14 2.07741 0.00058 0.00079 0.00516 0.00595 2.08336 A15 2.10278 -0.00062 -0.00056 -0.00538 -0.00594 2.09684 A16 2.10314 -0.00008 0.00003 -0.00006 -0.00006 2.10308 A17 2.07732 0.00064 0.00064 0.00538 0.00603 2.08334 A18 2.10273 -0.00056 -0.00067 -0.00532 -0.00598 2.09675 A19 1.95082 0.00048 -0.00194 -0.01096 -0.01294 1.93787 A20 1.94768 0.00035 0.00051 0.00731 0.00791 1.95559 A21 1.83651 -0.00147 0.00064 -0.00563 -0.00532 1.83119 A22 1.80931 -0.00001 0.00118 0.00814 0.00935 1.81866 A23 1.97165 0.00001 0.00022 -0.00854 -0.00847 1.96317 A24 1.95148 0.00072 -0.00068 0.00998 0.00945 1.96093 A25 1.91586 0.00065 0.00147 0.01143 0.01306 1.92892 A26 1.98089 -0.00070 -0.00429 -0.01017 -0.01429 1.96660 A27 1.82893 -0.00021 -0.00184 0.00312 0.00046 1.82939 A28 1.82566 -0.00030 -0.00518 0.00060 -0.00467 1.82099 A29 1.94643 0.00006 -0.00255 0.00640 0.00406 1.95049 A30 1.96864 0.00053 0.01242 -0.01063 0.00201 1.97064 A31 1.70424 0.00095 -0.00001 0.00985 0.00936 1.71361 A32 1.90513 -0.00016 0.00090 0.00572 0.00676 1.91189 A33 1.91970 -0.00035 -0.00164 -0.00844 -0.00996 1.90975 A34 1.91742 -0.00026 0.00002 -0.00443 -0.00436 1.91306 A35 1.90959 -0.00042 -0.00121 -0.00438 -0.00545 1.90414 A36 2.07212 0.00035 0.00163 0.00291 0.00446 2.07658 D1 0.02337 -0.00015 -0.00194 -0.01530 -0.01726 0.00611 D2 -3.11195 0.00001 -0.00344 -0.01612 -0.01962 -3.13157 D3 -3.11271 -0.00035 -0.00049 -0.01963 -0.02012 -3.13283 D4 0.03515 -0.00019 -0.00200 -0.02046 -0.02248 0.01267 D5 0.00304 -0.00006 0.00028 -0.00323 -0.00294 0.00010 D6 -3.13642 -0.00008 0.00078 -0.00166 -0.00085 -3.13727 D7 3.13919 0.00013 -0.00114 0.00101 -0.00014 3.13905 D8 -0.00027 0.00011 -0.00064 0.00259 0.00195 0.00168 D9 -0.03506 0.00026 0.00237 0.02397 0.02637 -0.00869 D10 3.09423 0.00022 0.00641 0.03462 0.04114 3.13537 D11 3.10088 0.00011 0.00369 0.02468 0.02847 3.12935 D12 -0.05302 0.00007 0.00773 0.03533 0.04324 -0.00978 D13 1.25867 -0.00056 -0.00354 -0.06976 -0.07317 1.18550 D14 -0.77709 -0.00017 0.00486 -0.07183 -0.06704 -0.84413 D15 -2.93231 -0.00027 -0.00684 -0.05461 -0.06131 -2.99362 D16 -1.87696 -0.00040 -0.00495 -0.07052 -0.07540 -1.95236 D17 2.37047 -0.00002 0.00345 -0.07259 -0.06927 2.30120 D18 0.21525 -0.00011 -0.00824 -0.05537 -0.06354 0.15171 D19 0.01971 -0.00014 -0.00108 -0.01367 -0.01481 0.00490 D20 -3.11744 -0.00035 0.00022 -0.01770 -0.01751 -3.13495 D21 -3.10831 -0.00010 -0.00560 -0.02546 -0.03109 -3.13941 D22 0.03772 -0.00030 -0.00429 -0.02950 -0.03379 0.00393 D23 2.00783 -0.00053 -0.00436 -0.01637 -0.02065 1.98718 D24 -2.25817 -0.00001 -0.00377 -0.00849 -0.01221 -2.27039 D25 -0.13836 0.00013 -0.00392 0.00416 0.00036 -0.13800 D26 -1.14673 -0.00057 -0.00005 -0.00512 -0.00509 -1.15182 D27 0.87045 -0.00006 0.00054 0.00276 0.00334 0.87380 D28 2.99027 0.00008 0.00039 0.01541 0.01592 3.00618 D29 0.00668 -0.00007 -0.00054 -0.00481 -0.00536 0.00132 D30 -3.13616 -0.00010 0.00017 -0.00320 -0.00301 -3.13917 D31 -3.13930 0.00013 -0.00182 -0.00085 -0.00270 3.14118 D32 0.00105 0.00010 -0.00112 0.00076 -0.00036 0.00069 D33 -0.01834 0.00018 0.00097 0.01348 0.01446 -0.00388 D34 3.12109 0.00020 0.00046 0.01190 0.01237 3.13346 D35 3.12451 0.00021 0.00024 0.01184 0.01209 3.13660 D36 -0.01924 0.00023 -0.00027 0.01026 0.01000 -0.00924 D37 0.23190 -0.00017 -0.00108 -0.03252 -0.03360 0.19830 D38 -1.76080 -0.00025 -0.00136 -0.03372 -0.03508 -1.79588 D39 2.22040 -0.00030 -0.00295 -0.03546 -0.03848 2.18192 D40 -1.90088 0.00022 0.00076 -0.01017 -0.00939 -1.91027 D41 2.38961 0.00014 0.00047 -0.01137 -0.01087 2.37874 D42 0.08763 0.00008 -0.00111 -0.01311 -0.01427 0.07336 D43 2.34923 -0.00026 -0.00044 -0.02160 -0.02202 2.32721 D44 0.35653 -0.00034 -0.00072 -0.02280 -0.02350 0.33303 D45 -1.94545 -0.00040 -0.00231 -0.02455 -0.02690 -1.97235 D46 -0.25764 0.00004 0.00539 0.04908 0.05445 -0.20319 D47 1.72524 0.00021 0.00638 0.05852 0.06483 1.79007 D48 -2.25421 0.00014 0.00759 0.05533 0.06295 -2.19126 D49 1.81404 0.00073 0.00466 0.06787 0.07249 1.88652 D50 -2.48628 0.00090 0.00564 0.07731 0.08287 -2.40341 D51 -0.18254 0.00082 0.00686 0.07412 0.08099 -0.10155 D52 -2.42070 0.00073 0.00465 0.06594 0.07063 -2.35007 D53 -0.43783 0.00090 0.00564 0.07538 0.08101 -0.35681 D54 1.86591 0.00083 0.00685 0.07219 0.07913 1.94504 Item Value Threshold Converged? Maximum Force 0.003065 0.000450 NO RMS Force 0.000704 0.000300 NO Maximum Displacement 0.170206 0.001800 NO RMS Displacement 0.040468 0.001200 NO Predicted change in Energy=-4.488709D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.240159 0.136694 -0.039973 2 6 0 -6.851423 0.159734 -0.112495 3 6 0 -6.155260 1.399265 -0.079799 4 6 0 -6.860599 2.594734 0.014433 5 6 0 -8.263240 2.562923 0.082665 6 6 0 -8.945039 1.347723 0.058084 7 1 0 -8.779938 -0.808182 -0.056175 8 1 0 -6.335566 3.547544 0.033792 9 1 0 -8.815995 3.498899 0.154160 10 1 0 -10.032608 1.329447 0.118979 11 6 0 -4.670273 1.296784 -0.156081 12 1 0 -4.288909 1.736719 -1.100002 13 1 0 -4.170011 1.886892 0.641320 14 6 0 -5.989924 -1.048317 -0.231015 15 1 0 -6.133777 -1.533344 -1.218929 16 1 0 -6.254862 -1.835523 0.502243 17 16 0 -4.324281 -0.442494 -0.028124 18 8 0 -3.857025 -0.745588 1.305243 19 8 0 -3.529608 -0.858131 -1.158857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390820 0.000000 3 C 2.437720 1.422023 0.000000 4 C 2.819239 2.438323 1.391233 0.000000 5 C 2.429437 2.794035 2.413312 1.404660 0.000000 6 C 1.404657 2.413222 2.793660 2.429368 1.393616 7 H 1.088307 2.158519 3.429623 3.907516 3.413298 8 H 3.907277 3.429980 2.158823 1.088063 2.165131 9 H 3.416679 3.883383 3.397457 2.158844 1.089358 10 H 2.158889 3.397315 3.883068 3.416654 2.157185 11 C 3.755446 2.460121 1.490472 2.551720 3.817004 12 H 4.392735 3.166785 2.153591 2.931168 4.228075 13 H 4.482573 3.277389 2.167719 2.851893 4.186124 14 C 2.550354 1.488494 2.457816 3.753683 4.278716 15 H 2.935269 2.146095 3.146152 4.369266 4.796682 16 H 2.850446 2.171368 3.288244 4.498006 4.853448 17 S 3.958497 2.599277 2.597543 3.957205 4.955825 18 O 4.669036 3.434532 3.435203 4.673907 5.644083 19 O 4.942759 3.628412 3.626879 4.939068 5.970951 6 7 8 9 10 6 C 0.000000 7 H 2.165234 0.000000 8 H 3.413085 4.995537 0.000000 9 H 2.157183 4.312364 2.483824 0.000000 10 H 1.089426 2.483812 4.312230 2.487550 0.000000 11 C 4.280430 4.618463 2.806274 4.704526 5.369484 12 H 4.813733 5.266444 2.958611 5.017241 5.885734 13 H 4.840636 5.385290 2.795798 4.941766 5.912160 14 C 3.815401 2.805782 4.616441 5.367700 4.703143 15 H 4.223091 2.979936 5.236932 5.865418 5.018611 16 H 4.191346 2.782673 5.404015 5.927615 4.943207 17 S 4.956179 4.470726 4.468725 5.978569 5.978831 18 O 5.641387 5.108077 5.117689 6.628126 6.621996 19 O 5.972740 5.365106 5.357778 6.975214 6.979067 11 12 13 14 15 11 C 0.000000 12 H 1.109039 0.000000 13 H 1.111008 1.751825 0.000000 14 C 2.691949 3.377131 3.562093 0.000000 15 H 3.358737 3.756461 4.360610 1.109918 0.000000 16 H 3.571507 4.380990 4.268762 1.107951 1.751687 17 S 1.777968 2.428815 2.428579 1.783971 2.425335 18 O 2.639721 3.483329 2.732894 2.645939 3.489356 19 O 2.636349 2.704302 3.344534 2.636326 2.690951 16 17 18 19 16 H 0.000000 17 S 2.439050 0.000000 18 O 2.753615 1.445013 0.000000 19 O 3.337898 1.443197 2.488305 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 1.895878 1.409451 -0.009375 2 6 0 0.694537 0.711748 -0.075481 3 6 0 0.693775 -0.710273 -0.074164 4 6 0 1.895016 -1.409777 -0.017195 5 6 0 3.104120 -0.697532 0.044800 6 6 0 3.104392 0.696070 0.050982 7 1 0 1.904557 2.497697 -0.001707 8 1 0 1.903133 -2.497799 -0.022005 9 1 0 4.045026 -1.244894 0.087119 10 1 0 4.045167 1.242577 0.106857 11 6 0 -0.652937 -1.345518 -0.140008 12 1 0 -0.787706 -1.894804 -1.093995 13 1 0 -0.786346 -2.122342 0.642990 14 6 0 -0.649501 1.346384 -0.155584 15 1 0 -0.779063 1.861473 -1.130168 16 1 0 -0.789849 2.146183 0.598192 17 16 0 -1.802508 -0.000990 0.038609 18 8 0 -2.333957 0.005330 1.382329 19 8 0 -2.719352 -0.002274 -1.075937 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5260260 0.6792730 0.6032166 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 341.2013511826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Cheletropic\inital_products_chele.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005412 0.002714 0.000282 Ang= -0.69 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) = -0.101002124706 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9971 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 -0.001255742 0.000834258 0.000218520 2 6 0.000167868 0.001667163 0.000429636 3 6 -0.000700833 -0.000509972 -0.000472893 4 6 -0.001135141 0.000121772 -0.000036090 5 6 0.001009477 0.000646172 -0.000231227 6 6 -0.000045886 -0.001194467 0.000233905 7 1 0.000073624 -0.000082782 -0.000145772 8 1 0.000175493 0.000039543 0.000163977 9 1 -0.000115854 -0.000046163 0.000143157 10 1 -0.000014967 0.000132587 -0.000172578 11 6 0.000123479 0.000964765 0.001581088 12 1 0.000848427 0.000125533 -0.000249460 13 1 -0.000703111 -0.000306167 -0.000528551 14 6 0.001898434 0.000111217 -0.000306041 15 1 0.000175108 -0.001427354 -0.000067309 16 1 0.000039236 0.000674993 0.000337571 17 16 -0.002907116 -0.000777122 0.001571575 18 8 0.000549378 -0.000251863 0.000298731 19 8 0.001818127 -0.000722110 -0.002768240 ------------------------------------------------------------------- Cartesian Forces: Max 0.002907116 RMS 0.000895182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003377982 RMS 0.000482255 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= -5.81D-04 DEPred=-4.49D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 4.4813D+00 9.2301D-01 Trust test= 1.30D+00 RLast= 3.08D-01 DXMaxT set to 2.66D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00327 0.00985 0.01240 0.01476 0.02130 Eigenvalues --- 0.02153 0.02155 0.02155 0.02156 0.02161 Eigenvalues --- 0.03025 0.03984 0.05400 0.05942 0.06818 Eigenvalues --- 0.07035 0.08014 0.08491 0.09178 0.09733 Eigenvalues --- 0.11387 0.13273 0.15690 0.16000 0.16003 Eigenvalues --- 0.16014 0.21316 0.22001 0.22232 0.22844 Eigenvalues --- 0.24548 0.26103 0.27000 0.29255 0.33699 Eigenvalues --- 0.33715 0.33723 0.33750 0.35184 0.36160 Eigenvalues --- 0.36877 0.38430 0.38620 0.42310 0.42687 Eigenvalues --- 0.43755 0.46459 0.47137 0.56855 0.80486 Eigenvalues --- 0.96392 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-6.14230033D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.60823 -0.60823 Iteration 1 RMS(Cart)= 0.04318781 RMS(Int)= 0.00097908 Iteration 2 RMS(Cart)= 0.00118775 RMS(Int)= 0.00025175 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00025175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62827 0.00094 0.00398 0.00139 0.00529 2.63356 R2 2.65442 -0.00061 -0.00284 -0.00263 -0.00542 2.64900 R3 2.05660 0.00004 0.00005 -0.00009 -0.00004 2.05656 R4 2.68723 -0.00066 -0.00250 -0.00246 -0.00507 2.68216 R5 2.81285 0.00181 -0.00781 0.01023 0.00224 2.81509 R6 2.62905 0.00042 0.00292 -0.00017 0.00269 2.63174 R7 2.81658 0.00066 0.00033 -0.00025 0.00028 2.81686 R8 2.65442 -0.00059 -0.00271 -0.00254 -0.00517 2.64925 R9 2.05614 0.00012 -0.00036 0.00034 -0.00002 2.05612 R10 2.63355 0.00058 0.00301 0.00056 0.00371 2.63726 R11 2.05859 0.00003 0.00057 -0.00009 0.00047 2.05906 R12 2.05872 0.00000 0.00071 -0.00025 0.00046 2.05918 R13 2.09578 0.00055 0.00224 0.00163 0.00387 2.09965 R14 2.09950 -0.00086 -0.00299 -0.00340 -0.00639 2.09311 R15 3.35987 0.00105 -0.00233 0.00464 0.00243 3.36230 R16 2.09744 0.00066 0.00231 0.00177 0.00408 2.10152 R17 2.09372 -0.00027 -0.00266 0.00113 -0.00152 2.09220 R18 3.37122 -0.00113 -0.00170 -0.00013 -0.00198 3.36923 R19 2.73068 0.00051 -0.00260 0.00142 -0.00118 2.72950 R20 2.72725 0.00338 -0.00225 0.00543 0.00318 2.73043 A1 2.08337 0.00006 0.00055 0.00086 0.00117 2.08454 A2 2.10464 -0.00015 -0.00408 -0.00133 -0.00529 2.09934 A3 2.09518 0.00009 0.00353 0.00048 0.00412 2.09930 A4 2.09678 -0.00013 -0.00089 -0.00090 -0.00167 2.09511 A5 2.17561 0.00020 -0.00374 -0.00018 -0.00317 2.17245 A6 2.01078 -0.00007 0.00463 0.00109 0.00484 2.01563 A7 2.09713 0.00002 0.00061 0.00001 0.00056 2.09770 A8 2.01158 -0.00020 0.00174 0.00079 0.00199 2.01357 A9 2.17447 0.00018 -0.00232 -0.00079 -0.00258 2.17190 A10 2.08299 0.00013 0.00007 0.00086 0.00076 2.08375 A11 2.10486 -0.00019 -0.00337 -0.00148 -0.00476 2.10010 A12 2.09533 0.00006 0.00330 0.00062 0.00400 2.09934 A13 2.10298 -0.00002 -0.00001 -0.00038 -0.00037 2.10261 A14 2.08336 0.00014 0.00362 0.00113 0.00474 2.08810 A15 2.09684 -0.00012 -0.00361 -0.00074 -0.00437 2.09247 A16 2.10308 -0.00006 -0.00003 -0.00043 -0.00047 2.10261 A17 2.08334 0.00016 0.00367 0.00112 0.00479 2.08813 A18 2.09675 -0.00010 -0.00364 -0.00068 -0.00431 2.09244 A19 1.93787 0.00028 -0.00787 0.00108 -0.00674 1.93113 A20 1.95559 -0.00025 0.00481 -0.00081 0.00421 1.95980 A21 1.83119 0.00018 -0.00323 0.00454 0.00063 1.83182 A22 1.81866 -0.00005 0.00569 -0.00149 0.00418 1.82284 A23 1.96317 -0.00039 -0.00515 -0.00468 -0.00981 1.95336 A24 1.96093 0.00021 0.00575 0.00117 0.00712 1.96805 A25 1.92892 0.00040 0.00794 0.00686 0.01520 1.94412 A26 1.96660 -0.00026 -0.00869 -0.00316 -0.01141 1.95518 A27 1.82939 0.00026 0.00028 0.00236 0.00124 1.83063 A28 1.82099 -0.00008 -0.00284 -0.00256 -0.00553 1.81546 A29 1.95049 -0.00012 0.00247 -0.00019 0.00252 1.95302 A30 1.97064 -0.00019 0.00122 -0.00308 -0.00152 1.96912 A31 1.71361 -0.00011 0.00569 0.00141 0.00605 1.71965 A32 1.91189 -0.00017 0.00411 -0.00167 0.00275 1.91464 A33 1.90975 0.00014 -0.00605 0.00104 -0.00476 1.90499 A34 1.91306 0.00004 -0.00265 -0.00271 -0.00517 1.90790 A35 1.90414 0.00023 -0.00331 0.00364 0.00065 1.90479 A36 2.07658 -0.00011 0.00271 -0.00120 0.00133 2.07792 D1 0.00611 0.00000 -0.01050 -0.00165 -0.01215 -0.00603 D2 -3.13157 -0.00003 -0.01193 -0.00751 -0.01947 3.13215 D3 -3.13283 -0.00008 -0.01224 -0.00248 -0.01470 3.13566 D4 0.01267 -0.00011 -0.01367 -0.00835 -0.02202 -0.00935 D5 0.00010 -0.00002 -0.00179 -0.00026 -0.00205 -0.00196 D6 -3.13727 -0.00008 -0.00052 -0.00384 -0.00437 3.14155 D7 3.13905 0.00006 -0.00008 0.00056 0.00049 3.13954 D8 0.00168 -0.00001 0.00119 -0.00302 -0.00182 -0.00014 D9 -0.00869 0.00004 0.01604 0.00376 0.01980 0.01111 D10 3.13537 -0.00011 0.02502 -0.00033 0.02472 -3.12309 D11 3.12935 0.00006 0.01732 0.00909 0.02646 -3.12737 D12 -0.00978 -0.00009 0.02630 0.00500 0.03139 0.02161 D13 1.18550 -0.00022 -0.04451 -0.02859 -0.07300 1.11249 D14 -0.84413 -0.00021 -0.04077 -0.02788 -0.06874 -0.91287 D15 -2.99362 0.00001 -0.03729 -0.02380 -0.06105 -3.05467 D16 -1.95236 -0.00024 -0.04586 -0.03419 -0.08001 -2.03237 D17 2.30120 -0.00024 -0.04213 -0.03349 -0.07575 2.22545 D18 0.15171 -0.00002 -0.03865 -0.02941 -0.06805 0.08365 D19 0.00490 -0.00005 -0.00901 -0.00388 -0.01292 -0.00802 D20 -3.13495 -0.00015 -0.01065 -0.00562 -0.01628 3.13195 D21 -3.13941 0.00012 -0.01891 0.00062 -0.01831 3.12547 D22 0.00393 0.00002 -0.02055 -0.00113 -0.02167 -0.01774 D23 1.98718 0.00006 -0.01256 0.02011 0.00755 1.99473 D24 -2.27039 0.00002 -0.00743 0.01843 0.01106 -2.25932 D25 -0.13800 0.00025 0.00022 0.02234 0.02261 -0.11539 D26 -1.15182 -0.00011 -0.00310 0.01581 0.01270 -1.13912 D27 0.87380 -0.00014 0.00203 0.01413 0.01622 0.89002 D28 3.00618 0.00009 0.00968 0.01804 0.02777 3.03395 D29 0.00132 0.00003 -0.00326 0.00198 -0.00129 0.00003 D30 -3.13917 -0.00005 -0.00183 -0.00150 -0.00334 3.14068 D31 3.14118 0.00013 -0.00164 0.00371 0.00206 -3.13994 D32 0.00069 0.00005 -0.00022 0.00024 0.00002 0.00071 D33 -0.00388 0.00001 0.00880 0.00011 0.00891 0.00503 D34 3.13346 0.00007 0.00752 0.00372 0.01125 -3.13848 D35 3.13660 0.00009 0.00735 0.00362 0.01097 -3.13562 D36 -0.00924 0.00015 0.00608 0.00723 0.01331 0.00406 D37 0.19830 -0.00019 -0.02044 -0.03452 -0.05501 0.14329 D38 -1.79588 -0.00012 -0.02134 -0.03163 -0.05292 -1.84880 D39 2.18192 0.00005 -0.02340 -0.02954 -0.05308 2.12884 D40 -1.91027 -0.00044 -0.00571 -0.03615 -0.04185 -1.95211 D41 2.37874 -0.00037 -0.00661 -0.03326 -0.03976 2.33898 D42 0.07336 -0.00020 -0.00868 -0.03117 -0.03992 0.03344 D43 2.32721 -0.00025 -0.01340 -0.03188 -0.04532 2.28189 D44 0.33303 -0.00019 -0.01429 -0.02899 -0.04323 0.28980 D45 -1.97235 -0.00001 -0.01636 -0.02690 -0.04339 -2.01574 D46 -0.20319 0.00019 0.03312 0.03750 0.07058 -0.13261 D47 1.79007 -0.00004 0.03943 0.03543 0.07472 1.86478 D48 -2.19126 0.00002 0.03829 0.03459 0.07294 -2.11832 D49 1.88652 0.00076 0.04409 0.04707 0.09104 1.97756 D50 -2.40341 0.00053 0.05040 0.04500 0.09518 -2.30824 D51 -0.10155 0.00059 0.04926 0.04416 0.09340 -0.00815 D52 -2.35007 0.00045 0.04296 0.04163 0.08471 -2.26536 D53 -0.35681 0.00022 0.04927 0.03956 0.08884 -0.26797 D54 1.94504 0.00028 0.04813 0.03872 0.08707 2.03211 Item Value Threshold Converged? Maximum Force 0.003378 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.176127 0.001800 NO RMS Displacement 0.043175 0.001200 NO Predicted change in Energy=-2.428534D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.242241 0.140811 -0.065406 2 6 0 -6.849375 0.161498 -0.106260 3 6 0 -6.155578 1.398981 -0.063768 4 6 0 -6.862321 2.595143 0.032147 5 6 0 -8.263218 2.564897 0.076387 6 6 0 -8.946809 1.349288 0.025056 7 1 0 -8.778395 -0.805480 -0.103318 8 1 0 -6.332424 3.544521 0.073920 9 1 0 -8.820218 3.498296 0.152279 10 1 0 -10.035936 1.337022 0.057182 11 6 0 -4.670047 1.301182 -0.138435 12 1 0 -4.294107 1.758450 -1.078697 13 1 0 -4.170304 1.874663 0.666682 14 6 0 -5.990182 -1.052550 -0.190085 15 1 0 -6.158098 -1.603369 -1.141461 16 1 0 -6.238715 -1.792104 0.595446 17 16 0 -4.320162 -0.441619 -0.061229 18 8 0 -3.788793 -0.774403 1.239988 19 8 0 -3.581578 -0.829449 -1.240960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393619 0.000000 3 C 2.436629 1.419339 0.000000 4 C 2.817347 2.437612 1.392656 0.000000 5 C 2.428320 2.794394 2.412706 1.401922 0.000000 6 C 1.401790 2.413984 2.793086 2.428435 1.395577 7 H 1.088285 2.157817 3.426424 3.905628 3.414256 8 H 3.905388 3.427032 2.157215 1.088050 2.165095 9 H 3.413817 3.883978 3.399133 2.159509 1.089607 10 H 2.159465 3.400404 3.882737 3.413990 2.156519 11 C 3.756643 2.459549 1.490618 2.551372 3.814971 12 H 4.385349 3.166273 2.150436 2.920574 4.211700 13 H 4.485853 3.272582 2.168212 2.858091 4.192472 14 C 2.551750 1.489682 2.460348 3.757084 4.280610 15 H 2.922963 2.159690 3.189912 4.415971 4.825881 16 H 2.861294 2.163760 3.259524 4.467004 4.832338 17 S 3.965092 2.600518 2.599340 3.961467 4.960420 18 O 4.730209 3.472097 3.467715 4.717976 5.703102 19 O 4.903582 3.598335 3.602382 4.910387 5.930829 6 7 8 9 10 6 C 0.000000 7 H 2.165149 0.000000 8 H 3.414153 4.993666 0.000000 9 H 2.156489 4.311562 2.489457 0.000000 10 H 1.089670 2.489476 4.311535 2.481555 0.000000 11 C 4.280156 4.617118 2.800208 4.704864 5.369573 12 H 4.799304 5.256800 2.945049 5.002804 5.868256 13 H 4.847959 5.386147 2.795453 4.952020 5.921671 14 C 3.815331 2.800483 4.617346 5.369964 4.705245 15 H 4.225619 2.929219 5.292289 5.898105 5.012014 16 H 4.186581 2.812769 5.362866 5.903294 4.949752 17 S 4.961921 4.473255 4.467301 5.984900 5.987292 18 O 5.708875 5.167356 5.146152 6.689866 6.699548 19 O 5.927511 5.319935 5.331761 6.936414 6.930909 11 12 13 14 15 11 C 0.000000 12 H 1.111089 0.000000 13 H 1.107627 1.753619 0.000000 14 C 2.699162 3.401179 3.551701 0.000000 15 H 3.414202 3.844507 4.395158 1.112076 0.000000 16 H 3.545097 4.380718 4.210532 1.107144 1.748989 17 S 1.779252 2.424093 2.432587 1.782921 2.427874 18 O 2.642861 3.470877 2.737112 2.639808 3.460071 19 O 2.634371 2.689098 3.361238 2.637325 2.692082 16 17 18 19 16 H 0.000000 17 S 2.436365 0.000000 18 O 2.730067 1.444390 0.000000 19 O 3.370380 1.444881 2.490194 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 1.900822 1.408523 -0.013803 2 6 0 0.695104 0.710592 -0.050027 3 6 0 0.695455 -0.708746 -0.051515 4 6 0 1.898410 -1.408805 -0.003471 5 6 0 3.106536 -0.698719 0.036465 6 6 0 3.107777 0.696834 0.028336 7 1 0 1.905332 2.496790 -0.018102 8 1 0 1.900949 -2.496822 0.004546 9 1 0 4.050063 -1.242332 0.074979 10 1 0 4.052481 1.239155 0.056693 11 6 0 -0.649715 -1.347660 -0.116704 12 1 0 -0.774717 -1.900986 -1.072069 13 1 0 -0.787887 -2.116906 0.668156 14 6 0 -0.649300 1.351313 -0.084727 15 1 0 -0.792682 1.943060 -1.015313 16 1 0 -0.776717 2.093198 0.727147 17 16 0 -1.804695 -0.001936 0.027468 18 8 0 -2.402411 -0.012015 1.342343 19 8 0 -2.664120 0.011493 -1.133949 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5257200 0.6780345 0.6019445 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 341.1133227807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Cheletropic\inital_products_chele.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003629 0.003109 -0.000038 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) = -0.101318089771 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 0.9971 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 0.000435980 -0.000487634 0.000013924 2 6 -0.001000179 0.000439229 0.000042392 3 6 -0.000043626 -0.000352928 -0.000150486 4 6 -0.000007343 0.000315967 0.000030925 5 6 -0.000306428 0.000391942 0.000125070 6 6 -0.000440872 0.000072971 0.000015269 7 1 -0.000199992 -0.000012573 0.000108326 8 1 -0.000046748 0.000304038 -0.000126889 9 1 0.000196916 0.000045698 -0.000052006 10 1 0.000093104 -0.000193594 -0.000006161 11 6 -0.000620568 -0.000424401 -0.000546896 12 1 0.000888956 0.000338484 0.000456672 13 1 -0.000095592 0.000058873 0.000403662 14 6 0.001153807 0.000678076 -0.001820573 15 1 0.000041580 0.000182375 0.000828082 16 1 0.000134915 -0.000128375 0.000836474 17 16 -0.002169408 -0.000666628 0.000501550 18 8 0.000960009 -0.000130291 0.000859679 19 8 0.001025488 -0.000431230 -0.001519016 ------------------------------------------------------------------- Cartesian Forces: Max 0.002169408 RMS 0.000620233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001880211 RMS 0.000339809 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 DE= -3.16D-04 DEPred=-2.43D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.51D-01 DXNew= 4.4813D+00 1.0534D+00 Trust test= 1.30D+00 RLast= 3.51D-01 DXMaxT set to 2.66D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00202 0.01044 0.01187 0.01494 0.02153 Eigenvalues --- 0.02154 0.02155 0.02156 0.02158 0.02187 Eigenvalues --- 0.03050 0.04105 0.05313 0.05961 0.06768 Eigenvalues --- 0.07125 0.08047 0.08479 0.09289 0.09751 Eigenvalues --- 0.11313 0.13297 0.15907 0.16000 0.16004 Eigenvalues --- 0.16016 0.21584 0.22003 0.22253 0.22785 Eigenvalues --- 0.24551 0.26144 0.27146 0.29350 0.33709 Eigenvalues --- 0.33720 0.33732 0.33748 0.35517 0.36156 Eigenvalues --- 0.37055 0.38382 0.38441 0.42361 0.42938 Eigenvalues --- 0.44093 0.46586 0.47135 0.56495 0.78633 Eigenvalues --- 0.96681 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-3.08293808D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.57193 -0.70024 0.12831 Iteration 1 RMS(Cart)= 0.03405638 RMS(Int)= 0.00061648 Iteration 2 RMS(Cart)= 0.00074346 RMS(Int)= 0.00016385 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00016385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63356 -0.00009 0.00219 -0.00074 0.00141 2.63497 R2 2.64900 0.00037 -0.00250 0.00112 -0.00134 2.64766 R3 2.05656 0.00011 -0.00003 0.00038 0.00034 2.05690 R4 2.68216 -0.00006 -0.00237 0.00024 -0.00212 2.68004 R5 2.81509 0.00057 0.00293 -0.00420 -0.00125 2.81384 R6 2.63174 0.00070 0.00092 0.00207 0.00295 2.63469 R7 2.81686 0.00056 0.00009 0.00058 0.00073 2.81759 R8 2.64925 0.00032 -0.00239 0.00107 -0.00127 2.64797 R9 2.05612 0.00024 0.00006 0.00077 0.00083 2.05695 R10 2.63726 0.00050 0.00149 0.00145 0.00301 2.64027 R11 2.05906 -0.00007 0.00015 -0.00009 0.00006 2.05912 R12 2.05918 -0.00009 0.00011 -0.00018 -0.00006 2.05911 R13 2.09965 0.00005 0.00174 -0.00007 0.00167 2.10133 R14 2.09311 0.00028 -0.00302 0.00095 -0.00207 2.09104 R15 3.36230 0.00042 0.00188 -0.00050 0.00134 3.36363 R16 2.10152 -0.00081 0.00185 -0.00267 -0.00082 2.10070 R17 2.09220 0.00065 -0.00031 0.00214 0.00183 2.09403 R18 3.36923 -0.00083 -0.00078 -0.00411 -0.00497 3.36426 R19 2.72950 0.00116 -0.00012 0.00106 0.00093 2.73043 R20 2.73043 0.00188 0.00229 0.00207 0.00436 2.73479 A1 2.08454 -0.00006 0.00055 -0.00067 -0.00019 2.08435 A2 2.09934 0.00021 -0.00217 0.00110 -0.00103 2.09831 A3 2.09930 -0.00015 0.00161 -0.00043 0.00122 2.10052 A4 2.09511 0.00027 -0.00077 0.00164 0.00093 2.09604 A5 2.17245 0.00014 -0.00102 -0.00047 -0.00114 2.17130 A6 2.01563 -0.00041 0.00179 -0.00117 0.00020 2.01583 A7 2.09770 -0.00006 0.00019 -0.00080 -0.00056 2.09714 A8 2.01357 -0.00023 0.00077 0.00024 0.00064 2.01421 A9 2.17190 0.00029 -0.00098 0.00057 -0.00008 2.17182 A10 2.08375 -0.00009 0.00042 -0.00023 0.00011 2.08385 A11 2.10010 0.00023 -0.00201 0.00115 -0.00082 2.09928 A12 2.09934 -0.00014 0.00159 -0.00091 0.00072 2.10006 A13 2.10261 -0.00007 -0.00021 -0.00005 -0.00023 2.10238 A14 2.08810 -0.00016 0.00195 -0.00100 0.00093 2.08903 A15 2.09247 0.00023 -0.00174 0.00105 -0.00070 2.09177 A16 2.10261 0.00001 -0.00026 0.00015 -0.00009 2.10253 A17 2.08813 -0.00021 0.00197 -0.00113 0.00082 2.08896 A18 2.09244 0.00019 -0.00170 0.00098 -0.00074 2.09170 A19 1.93113 0.00026 -0.00220 0.00502 0.00303 1.93416 A20 1.95980 -0.00021 0.00139 -0.00190 -0.00031 1.95949 A21 1.83182 0.00033 0.00104 0.00160 0.00203 1.83385 A22 1.82284 -0.00014 0.00119 -0.00303 -0.00194 1.82090 A23 1.95336 -0.00016 -0.00452 0.00149 -0.00283 1.95053 A24 1.96805 -0.00009 0.00286 -0.00298 0.00004 1.96808 A25 1.94412 -0.00017 0.00702 -0.00181 0.00538 1.94950 A26 1.95518 -0.00023 -0.00469 -0.00391 -0.00839 1.94679 A27 1.83063 0.00074 0.00065 0.00437 0.00427 1.83490 A28 1.81546 0.00020 -0.00256 0.00123 -0.00140 1.81406 A29 1.95302 -0.00002 0.00092 0.00578 0.00679 1.95980 A30 1.96912 -0.00055 -0.00113 -0.00587 -0.00675 1.96237 A31 1.71965 -0.00042 0.00226 -0.00018 0.00123 1.72088 A32 1.91464 -0.00006 0.00071 -0.00233 -0.00140 1.91324 A33 1.90499 0.00009 -0.00144 -0.00006 -0.00132 1.90367 A34 1.90790 0.00027 -0.00240 0.00228 0.00010 1.90799 A35 1.90479 0.00033 0.00107 0.00284 0.00413 1.90892 A36 2.07792 -0.00025 0.00019 -0.00213 -0.00209 2.07583 D1 -0.00603 0.00010 -0.00473 0.00294 -0.00177 -0.00780 D2 3.13215 0.00001 -0.00862 0.00481 -0.00378 3.12836 D3 3.13566 0.00011 -0.00583 0.00322 -0.00260 3.13305 D4 -0.00935 0.00002 -0.00971 0.00508 -0.00462 -0.01397 D5 -0.00196 -0.00002 -0.00080 0.00004 -0.00076 -0.00271 D6 3.14155 -0.00002 -0.00239 -0.00018 -0.00258 3.13896 D7 3.13954 -0.00003 0.00030 -0.00023 0.00008 3.13962 D8 -0.00014 -0.00003 -0.00129 -0.00045 -0.00175 -0.00189 D9 0.01111 -0.00012 0.00794 -0.00486 0.00305 0.01416 D10 -3.12309 -0.00023 0.00886 -0.00636 0.00244 -3.12066 D11 -3.12737 -0.00004 0.01148 -0.00656 0.00490 -3.12247 D12 0.02161 -0.00015 0.01240 -0.00806 0.00429 0.02590 D13 1.11249 -0.00015 -0.03236 -0.02209 -0.05443 1.05806 D14 -0.91287 -0.00014 -0.03071 -0.01999 -0.05080 -0.96367 D15 -3.05467 0.00019 -0.02705 -0.01340 -0.04052 -3.09519 D16 -2.03237 -0.00023 -0.03609 -0.02030 -0.05637 -2.08874 D17 2.22545 -0.00023 -0.03443 -0.01820 -0.05273 2.17272 D18 0.08365 0.00010 -0.03077 -0.01161 -0.04245 0.04120 D19 -0.00802 0.00005 -0.00549 0.00370 -0.00178 -0.00980 D20 3.13195 0.00007 -0.00707 0.00531 -0.00175 3.13019 D21 3.12547 0.00018 -0.00648 0.00534 -0.00110 3.12437 D22 -0.01774 0.00020 -0.00806 0.00695 -0.00108 -0.01882 D23 1.99473 0.00031 0.00697 0.02899 0.03588 2.03061 D24 -2.25932 0.00017 0.00790 0.02725 0.03522 -2.22410 D25 -0.11539 0.00016 0.01289 0.02355 0.03642 -0.07896 D26 -1.13912 0.00018 0.00792 0.02742 0.03525 -1.10387 D27 0.89002 0.00004 0.00885 0.02569 0.03458 0.92460 D28 3.03395 0.00003 0.01384 0.02198 0.03579 3.06974 D29 0.00003 0.00003 -0.00005 -0.00069 -0.00074 -0.00071 D30 3.14068 0.00002 -0.00152 0.00104 -0.00050 3.14018 D31 -3.13994 0.00001 0.00153 -0.00231 -0.00076 -3.14070 D32 0.00071 0.00000 0.00006 -0.00058 -0.00052 0.00019 D33 0.00503 -0.00005 0.00324 -0.00120 0.00203 0.00706 D34 -3.13848 -0.00004 0.00485 -0.00098 0.00386 -3.13461 D35 -3.13562 -0.00004 0.00472 -0.00293 0.00178 -3.13383 D36 0.00406 -0.00003 0.00633 -0.00271 0.00362 0.00768 D37 0.14329 -0.00009 -0.02715 -0.02653 -0.05370 0.08959 D38 -1.84880 -0.00019 -0.02577 -0.02822 -0.05391 -1.90272 D39 2.12884 0.00011 -0.02542 -0.02350 -0.04901 2.07984 D40 -1.95211 -0.00053 -0.02273 -0.03439 -0.05707 -2.00918 D41 2.33898 -0.00063 -0.02135 -0.03608 -0.05728 2.28170 D42 0.03344 -0.00033 -0.02100 -0.03135 -0.05238 -0.01894 D43 2.28189 -0.00018 -0.02309 -0.02954 -0.05270 2.22919 D44 0.28980 -0.00028 -0.02171 -0.03123 -0.05292 0.23688 D45 -2.01574 0.00002 -0.02137 -0.02651 -0.04801 -2.06375 D46 -0.13261 0.00000 0.03338 0.02233 0.05569 -0.07691 D47 1.86478 -0.00016 0.03441 0.02040 0.05473 1.91951 D48 -2.11832 -0.00002 0.03364 0.02158 0.05529 -2.06303 D49 1.97756 0.00025 0.04277 0.02606 0.06877 2.04633 D50 -2.30824 0.00009 0.04380 0.02413 0.06780 -2.24044 D51 -0.00815 0.00023 0.04303 0.02531 0.06836 0.06021 D52 -2.26536 0.00012 0.03938 0.02763 0.06706 -2.19830 D53 -0.26797 -0.00004 0.04042 0.02570 0.06609 -0.20188 D54 2.03211 0.00010 0.03964 0.02688 0.06665 2.09876 Item Value Threshold Converged? Maximum Force 0.001880 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.130325 0.001800 NO RMS Displacement 0.034035 0.001200 NO Predicted change in Energy=-1.135435D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.243279 0.141397 -0.073803 2 6 0 -6.849306 0.162549 -0.099295 3 6 0 -6.155918 1.398893 -0.054504 4 6 0 -6.864400 2.596550 0.032196 5 6 0 -8.264996 2.566494 0.062544 6 6 0 -8.948661 1.349342 0.005760 7 1 0 -8.777758 -0.805864 -0.116101 8 1 0 -6.333968 3.545975 0.077392 9 1 0 -8.823523 3.499552 0.131577 10 1 0 -10.038094 1.337966 0.023472 11 6 0 -4.669375 1.301173 -0.115561 12 1 0 -4.278780 1.787897 -1.035900 13 1 0 -4.178857 1.847364 0.712375 14 6 0 -5.990469 -1.052007 -0.165876 15 1 0 -6.184227 -1.642359 -1.087661 16 1 0 -6.220017 -1.758255 0.656578 17 16 0 -4.318909 -0.443790 -0.092485 18 8 0 -3.734353 -0.804484 1.178689 19 8 0 -3.623608 -0.802617 -1.309925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394367 0.000000 3 C 2.436954 1.418217 0.000000 4 C 2.817858 2.437597 1.394219 0.000000 5 C 2.429024 2.794516 2.413546 1.401247 0.000000 6 C 1.401080 2.413878 2.793833 2.429068 1.397169 7 H 1.088466 2.158015 3.426192 3.906322 3.415792 8 H 3.906339 3.427005 2.158486 1.088489 2.165289 9 H 3.414099 3.884125 3.400517 2.159503 1.089641 10 H 2.159305 3.400741 3.883437 3.414153 2.157471 11 C 3.757608 2.459437 1.491002 2.553031 3.815921 12 H 4.399301 3.182230 2.153627 2.912075 4.207459 13 H 4.477491 3.260170 2.167487 2.869854 4.199519 14 C 2.551048 1.489020 2.459002 3.756988 4.280093 15 H 2.906783 2.162611 3.212075 4.436785 4.833944 16 H 2.869796 2.157971 3.236870 4.446281 4.820609 17 S 3.967805 2.602038 2.602215 3.967207 4.965626 18 O 4.774290 3.503046 3.498516 4.762213 5.756388 19 O 4.874476 3.578030 3.582641 4.884502 5.897208 6 7 8 9 10 6 C 0.000000 7 H 2.165403 0.000000 8 H 3.415692 4.994802 0.000000 9 H 2.157520 4.312777 2.490578 0.000000 10 H 1.089636 2.490770 4.312628 2.481798 0.000000 11 C 4.281277 4.617186 2.801293 4.706474 5.370645 12 H 4.804703 5.273938 2.924732 4.994743 5.873193 13 H 4.847511 5.373628 2.816556 4.963867 5.921548 14 C 3.814032 2.798578 4.617209 5.369485 4.704369 15 H 4.217575 2.893104 5.319641 5.906917 4.996923 16 H 4.186433 2.836569 5.336975 5.890536 4.956321 17 S 4.965841 4.473588 4.472979 5.990968 5.991425 18 O 5.762269 5.206958 5.186265 6.746912 6.757349 19 O 5.892210 5.290603 5.308574 6.901138 6.892435 11 12 13 14 15 11 C 0.000000 12 H 1.111975 0.000000 13 H 1.106531 1.752137 0.000000 14 C 2.699125 3.428101 3.529819 0.000000 15 H 3.450236 3.924291 4.409059 1.111640 0.000000 16 H 3.515791 4.382702 4.143662 1.108110 1.748451 17 S 1.779958 2.423235 2.432447 1.780289 2.430299 18 O 2.642563 3.452715 2.728980 2.638027 3.440968 19 O 2.635538 2.686095 3.379408 2.640658 2.703948 16 17 18 19 16 H 0.000000 17 S 2.429634 0.000000 18 O 2.713080 1.444883 0.000000 19 O 3.394365 1.447191 2.491077 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 1.902859 1.408637 -0.012364 2 6 0 0.696737 0.709198 -0.030070 3 6 0 0.697073 -0.709018 -0.031313 4 6 0 1.902267 -1.409182 0.002219 5 6 0 3.109938 -0.698900 0.025098 6 6 0 3.110195 0.698222 0.013637 7 1 0 1.905208 2.497078 -0.019405 8 1 0 1.904578 -2.497625 0.012043 9 1 0 4.054636 -1.241211 0.052666 10 1 0 4.055278 1.240433 0.025056 11 6 0 -0.648757 -1.348972 -0.079146 12 1 0 -0.774932 -1.934389 -1.016086 13 1 0 -0.788825 -2.091831 0.728908 14 6 0 -0.647341 1.349896 -0.041882 15 1 0 -0.790051 1.989137 -0.940073 16 1 0 -0.771346 2.051055 0.807181 17 16 0 -1.806282 -0.000219 0.017052 18 8 0 -2.460186 -0.013010 1.305436 19 8 0 -2.618794 0.011956 -1.180461 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5265901 0.6766781 0.6007460 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 341.0133886778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Cheletropic\inital_products_chele.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000317 0.002606 0.000013 Ang= -0.30 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) = -0.101489953707 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9971 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 0.000544227 -0.000446594 -0.000029362 2 6 -0.001222286 0.000719696 -0.000104639 3 6 0.000028120 0.000627779 0.000056525 4 6 0.000543968 -0.000274788 -0.000017564 5 6 -0.000626423 -0.000460535 0.000091104 6 6 -0.000006955 0.000865309 -0.000058017 7 1 -0.000212856 0.000111411 0.000144131 8 1 -0.000160454 0.000069400 -0.000164915 9 1 0.000229000 -0.000015302 -0.000085581 10 1 0.000123093 -0.000186601 0.000089187 11 6 -0.000831799 -0.000662382 -0.001566640 12 1 0.000438655 0.000233050 0.000723231 13 1 0.000095325 0.000262712 0.000868793 14 6 0.000652084 -0.000575209 -0.001179063 15 1 0.000205837 0.000552108 0.000566020 16 1 0.000048133 -0.000546171 0.000714878 17 16 -0.000168820 0.000003939 -0.001011619 18 8 0.000616469 -0.000212324 0.000715405 19 8 -0.000295318 -0.000065498 0.000248127 ------------------------------------------------------------------- Cartesian Forces: Max 0.001566640 RMS 0.000527547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001080195 RMS 0.000247101 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 DE= -1.72D-04 DEPred=-1.14D-04 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 4.4813D+00 8.7389D-01 Trust test= 1.51D+00 RLast= 2.91D-01 DXMaxT set to 2.66D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00130 0.00927 0.01158 0.01480 0.02153 Eigenvalues --- 0.02153 0.02155 0.02155 0.02159 0.02162 Eigenvalues --- 0.03074 0.03986 0.05238 0.05885 0.06786 Eigenvalues --- 0.07178 0.08060 0.08492 0.09318 0.09753 Eigenvalues --- 0.11351 0.13310 0.15832 0.16000 0.16007 Eigenvalues --- 0.16017 0.21492 0.22000 0.22017 0.22727 Eigenvalues --- 0.24554 0.26219 0.27625 0.29573 0.33704 Eigenvalues --- 0.33721 0.33726 0.33767 0.35043 0.36171 Eigenvalues --- 0.37407 0.38273 0.38495 0.42451 0.43333 Eigenvalues --- 0.44275 0.46622 0.47192 0.56496 0.79913 Eigenvalues --- 0.96820 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-1.93211262D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.97202 -0.95589 -0.31819 0.30206 Iteration 1 RMS(Cart)= 0.03664784 RMS(Int)= 0.00068820 Iteration 2 RMS(Cart)= 0.00086486 RMS(Int)= 0.00011671 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00011671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63497 -0.00023 -0.00052 0.00070 0.00019 2.63516 R2 2.64766 0.00028 0.00002 0.00007 0.00011 2.64777 R3 2.05690 0.00000 0.00031 -0.00010 0.00020 2.05711 R4 2.68004 0.00019 -0.00090 0.00030 -0.00051 2.67953 R5 2.81384 0.00108 0.00270 0.00124 0.00418 2.81802 R6 2.63469 -0.00034 0.00147 -0.00130 0.00015 2.63484 R7 2.81759 -0.00003 0.00055 -0.00129 -0.00089 2.81669 R8 2.64797 0.00018 0.00003 -0.00032 -0.00030 2.64767 R9 2.05695 -0.00002 0.00099 -0.00072 0.00027 2.05722 R10 2.64027 -0.00047 0.00149 -0.00169 -0.00018 2.64008 R11 2.05912 -0.00014 -0.00021 -0.00034 -0.00055 2.05857 R12 2.05911 -0.00012 -0.00041 -0.00014 -0.00055 2.05857 R13 2.10133 -0.00034 0.00058 -0.00132 -0.00074 2.10059 R14 2.09104 0.00082 -0.00063 0.00272 0.00209 2.09313 R15 3.36363 0.00014 0.00250 -0.00159 0.00069 3.36432 R16 2.10070 -0.00080 -0.00188 -0.00182 -0.00370 2.09699 R17 2.09403 0.00087 0.00307 0.00156 0.00463 2.09865 R18 3.36426 -0.00017 -0.00402 -0.00057 -0.00453 3.35973 R19 2.73043 0.00093 0.00218 0.00003 0.00221 2.73265 R20 2.73479 -0.00033 0.00541 -0.00298 0.00242 2.73722 A1 2.08435 -0.00010 -0.00044 -0.00035 -0.00075 2.08360 A2 2.09831 0.00030 0.00094 0.00114 0.00206 2.10037 A3 2.10052 -0.00020 -0.00050 -0.00079 -0.00131 2.09922 A4 2.09604 0.00005 0.00132 -0.00027 0.00102 2.09706 A5 2.17130 0.00026 0.00069 -0.00018 0.00049 2.17180 A6 2.01583 -0.00031 -0.00203 0.00047 -0.00151 2.01432 A7 2.09714 -0.00002 -0.00084 0.00005 -0.00064 2.09650 A8 2.01421 -0.00006 -0.00021 0.00109 0.00058 2.01479 A9 2.17182 0.00008 0.00103 -0.00115 0.00008 2.17190 A10 2.08385 -0.00002 0.00008 0.00005 0.00011 2.08396 A11 2.09928 0.00018 0.00079 0.00011 0.00091 2.10019 A12 2.10006 -0.00016 -0.00087 -0.00016 -0.00102 2.09904 A13 2.10238 0.00006 -0.00023 0.00050 0.00029 2.10267 A14 2.08903 -0.00022 -0.00082 -0.00043 -0.00125 2.08778 A15 2.09177 0.00016 0.00104 -0.00007 0.00096 2.09274 A16 2.10253 0.00003 -0.00007 0.00006 0.00003 2.10256 A17 2.08896 -0.00020 -0.00094 -0.00012 -0.00109 2.08786 A18 2.09170 0.00017 0.00102 0.00006 0.00106 2.09276 A19 1.93416 0.00008 0.00674 0.00137 0.00839 1.94254 A20 1.95949 -0.00023 -0.00262 -0.00296 -0.00534 1.95414 A21 1.83385 0.00034 0.00359 -0.00040 0.00253 1.83638 A22 1.82090 -0.00008 -0.00464 -0.00016 -0.00494 1.81596 A23 1.95053 0.00000 -0.00035 0.00336 0.00324 1.95377 A24 1.96808 -0.00013 -0.00270 -0.00111 -0.00364 1.96444 A25 1.94950 -0.00007 0.00153 0.00035 0.00186 1.95137 A26 1.94679 0.00008 -0.00403 0.00071 -0.00336 1.94343 A27 1.83490 0.00016 0.00403 -0.00157 0.00252 1.83742 A28 1.81406 0.00012 -0.00004 0.00106 0.00100 1.81507 A29 1.95980 -0.00006 0.00541 -0.00237 0.00301 1.96281 A30 1.96237 -0.00024 -0.00719 0.00188 -0.00523 1.95715 A31 1.72088 -0.00013 -0.00154 0.00258 0.00050 1.72138 A32 1.91324 0.00004 -0.00336 0.00097 -0.00225 1.91099 A33 1.90367 0.00010 0.00165 0.00094 0.00267 1.90635 A34 1.90799 0.00004 0.00133 -0.00202 -0.00053 1.90747 A35 1.90892 0.00003 0.00567 -0.00192 0.00386 1.91278 A36 2.07583 -0.00009 -0.00336 -0.00006 -0.00350 2.07232 D1 -0.00780 0.00007 0.00330 0.00134 0.00466 -0.00313 D2 3.12836 -0.00001 0.00193 0.00484 0.00679 3.13515 D3 3.13305 0.00012 0.00331 0.00189 0.00521 3.13826 D4 -0.01397 0.00005 0.00194 0.00540 0.00733 -0.00664 D5 -0.00271 0.00001 0.00012 0.00083 0.00095 -0.00177 D6 3.13896 0.00003 -0.00232 0.00287 0.00054 3.13951 D7 3.13962 -0.00005 0.00013 0.00027 0.00040 3.14002 D8 -0.00189 -0.00002 -0.00232 0.00232 0.00000 -0.00189 D9 0.01416 -0.00010 -0.00468 -0.00330 -0.00800 0.00616 D10 -3.12066 -0.00015 -0.00966 -0.00334 -0.01307 -3.13373 D11 -3.12247 -0.00003 -0.00341 -0.00649 -0.00995 -3.13242 D12 0.02590 -0.00008 -0.00839 -0.00654 -0.01502 0.01088 D13 1.05806 0.00011 -0.03199 -0.00757 -0.03957 1.01849 D14 -0.96367 -0.00005 -0.03024 -0.00956 -0.03986 -1.00353 D15 -3.09519 0.00010 -0.02185 -0.01126 -0.03321 -3.12840 D16 -2.08874 0.00004 -0.03330 -0.00421 -0.03753 -2.12626 D17 2.17272 -0.00012 -0.03156 -0.00621 -0.03782 2.13490 D18 0.04120 0.00003 -0.02317 -0.00791 -0.03117 0.01003 D19 -0.00980 0.00005 0.00254 0.00304 0.00561 -0.00419 D20 3.13019 0.00010 0.00332 0.00303 0.00636 3.13655 D21 3.12437 0.00010 0.00802 0.00310 0.01116 3.13553 D22 -0.01882 0.00015 0.00881 0.00309 0.01191 -0.00691 D23 2.03061 0.00033 0.04124 0.02198 0.06313 2.09375 D24 -2.22410 0.00014 0.03810 0.02081 0.05898 -2.16512 D25 -0.07896 0.00008 0.03566 0.01744 0.05307 -0.02589 D26 -1.10387 0.00028 0.03600 0.02192 0.05782 -1.04605 D27 0.92460 0.00010 0.03286 0.02075 0.05367 0.97827 D28 3.06974 0.00003 0.03042 0.01739 0.04776 3.11749 D29 -0.00071 0.00002 0.00088 -0.00088 0.00001 -0.00070 D30 3.14018 0.00003 0.00037 -0.00040 -0.00003 3.14015 D31 -3.14070 -0.00003 0.00011 -0.00087 -0.00075 -3.14145 D32 0.00019 -0.00002 -0.00039 -0.00040 -0.00079 -0.00060 D33 0.00706 -0.00005 -0.00225 -0.00107 -0.00333 0.00373 D34 -3.13461 -0.00008 0.00020 -0.00312 -0.00293 -3.13755 D35 -3.13383 -0.00006 -0.00174 -0.00155 -0.00329 -3.13712 D36 0.00768 -0.00008 0.00071 -0.00360 -0.00289 0.00479 D37 0.08959 -0.00005 -0.04293 -0.01908 -0.06203 0.02756 D38 -1.90272 -0.00005 -0.04266 -0.01834 -0.06095 -1.96366 D39 2.07984 -0.00004 -0.03687 -0.01975 -0.05667 2.02316 D40 -2.00918 -0.00036 -0.05331 -0.02232 -0.07556 -2.08474 D41 2.28170 -0.00036 -0.05304 -0.02158 -0.07448 2.20722 D42 -0.01894 -0.00035 -0.04725 -0.02300 -0.07020 -0.08914 D43 2.22919 -0.00017 -0.04530 -0.02365 -0.06905 2.16013 D44 0.23688 -0.00017 -0.04504 -0.02291 -0.06797 0.16891 D45 -2.06375 -0.00016 -0.03924 -0.02433 -0.06370 -2.12745 D46 -0.07691 0.00003 0.03883 0.01591 0.05470 -0.02221 D47 1.91951 0.00002 0.03482 0.01750 0.05227 1.97178 D48 -2.06303 -0.00004 0.03590 0.01433 0.05026 -2.01277 D49 2.04633 0.00001 0.04642 0.01397 0.06036 2.10669 D50 -2.24044 0.00001 0.04241 0.01556 0.05793 -2.18251 D51 0.06021 -0.00006 0.04349 0.01238 0.05592 0.11613 D52 -2.19830 -0.00003 0.04522 0.01498 0.06015 -2.13815 D53 -0.20188 -0.00003 0.04121 0.01657 0.05772 -0.14416 D54 2.09876 -0.00010 0.04229 0.01340 0.05571 2.15448 Item Value Threshold Converged? Maximum Force 0.001080 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.130607 0.001800 NO RMS Displacement 0.036630 0.001200 NO Predicted change in Energy=-8.452697D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.244947 0.141445 -0.070126 2 6 0 -6.850783 0.162937 -0.089688 3 6 0 -6.156867 1.398821 -0.049103 4 6 0 -6.865916 2.597493 0.017959 5 6 0 -8.266525 2.567885 0.039599 6 6 0 -8.950268 1.350428 -0.006296 7 1 0 -8.780858 -0.805458 -0.104291 8 1 0 -6.336580 3.548085 0.054003 9 1 0 -8.824047 3.502209 0.093316 10 1 0 -10.039464 1.338368 0.007220 11 6 0 -4.670078 1.299797 -0.085572 12 1 0 -4.251725 1.828816 -0.969164 13 1 0 -4.199727 1.807429 0.779262 14 6 0 -5.989431 -1.052969 -0.148191 15 1 0 -6.205329 -1.668239 -1.046092 16 1 0 -6.196778 -1.736635 0.702073 17 16 0 -4.318840 -0.445043 -0.127000 18 8 0 -3.682894 -0.838733 1.110599 19 8 0 -3.667441 -0.770857 -1.379039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394466 0.000000 3 C 2.437522 1.417947 0.000000 4 C 2.818095 2.436982 1.394297 0.000000 5 C 2.429016 2.793710 2.413552 1.401088 0.000000 6 C 1.401140 2.413488 2.794148 2.429049 1.397072 7 H 1.088574 2.159442 3.427422 3.906664 3.415360 8 H 3.906721 3.426992 2.159228 1.088633 2.164645 9 H 3.414207 3.883040 3.399761 2.158348 1.089348 10 H 2.158448 3.399811 3.883476 3.414222 2.157793 11 C 3.757886 2.459256 1.490529 2.552732 3.815514 12 H 4.427336 3.209942 2.158928 2.898149 4.205049 13 H 4.456542 3.238445 2.164150 2.883114 4.202885 14 C 2.553443 1.491234 2.459497 3.757886 4.281472 15 H 2.896118 2.164376 3.225397 4.445790 4.834459 16 H 2.884176 2.159394 3.224428 4.438516 4.821993 17 S 3.970077 2.604183 2.604658 3.970596 4.968873 18 O 4.813230 3.532641 3.531586 4.809692 5.810487 19 O 4.847587 3.559222 3.559982 4.850529 5.857585 6 7 8 9 10 6 C 0.000000 7 H 2.164751 0.000000 8 H 3.415361 4.995287 0.000000 9 H 2.157780 4.312413 2.488201 0.000000 10 H 1.089347 2.488476 4.312352 2.483316 0.000000 11 C 4.281223 4.618545 2.802054 4.705112 5.370326 12 H 4.819986 5.310409 2.889528 4.983496 5.889973 13 H 4.836692 5.347392 2.849916 4.972639 5.909195 14 C 3.816151 2.802723 4.618559 5.370570 4.705891 15 H 4.210488 2.874844 5.332679 5.906730 4.984951 16 H 4.196838 2.862653 5.326143 5.892250 4.970382 17 S 4.968743 4.476608 4.477623 5.993849 5.993672 18 O 5.812496 5.240830 5.234750 6.805152 6.809052 19 O 5.855982 5.270029 5.275526 6.856931 6.853701 11 12 13 14 15 11 C 0.000000 12 H 1.111582 0.000000 13 H 1.107637 1.749330 0.000000 14 C 2.698170 3.463856 3.499298 0.000000 15 H 3.476900 4.006480 4.408472 1.109682 0.000000 16 H 3.488712 4.391890 4.068729 1.110559 1.749523 17 S 1.780323 2.425732 2.430870 1.777891 2.428946 18 O 2.641717 3.429985 2.716445 2.636392 3.420829 19 O 2.639308 2.695865 3.404284 2.643144 2.712383 16 17 18 19 16 H 0.000000 17 S 2.425329 0.000000 18 O 2.700506 1.446054 0.000000 19 O 3.414864 1.448474 2.490611 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 1.904698 1.409124 -0.006477 2 6 0 0.698903 0.708711 -0.010536 3 6 0 0.698857 -0.709236 -0.009625 4 6 0 1.904802 -1.408955 0.002757 5 6 0 3.112312 -0.698373 0.009129 6 6 0 3.112336 0.698683 0.002320 7 1 0 1.908351 2.497685 -0.010292 8 1 0 1.908740 -2.497567 0.008230 9 1 0 4.056570 -1.241451 0.020168 10 1 0 4.056629 1.241809 0.003543 11 6 0 -0.647087 -1.349455 -0.024834 12 1 0 -0.779132 -1.990564 -0.923254 13 1 0 -0.784021 -2.046292 0.825181 14 6 0 -0.648023 1.348684 -0.011917 15 1 0 -0.786531 2.015752 -0.887833 16 1 0 -0.776510 2.022267 0.861649 17 16 0 -1.807137 0.000702 0.005316 18 8 0 -2.518022 -0.001968 1.264565 19 8 0 -2.570816 0.000971 -1.225484 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5279512 0.6755442 0.5997714 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 340.9260411414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Cheletropic\inital_products_chele.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002229 0.002664 -0.000058 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) = -0.101610894692 A.U. after 16 cycles NFock= 15 Conv=0.23D-08 -V/T= 0.9971 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 0.000767903 -0.000414139 -0.000059246 2 6 -0.000438248 -0.000607008 -0.000236604 3 6 0.000005738 0.000601181 0.000175798 4 6 0.000697625 -0.000200221 -0.000006971 5 6 -0.000638822 -0.000443362 0.000039176 6 6 0.000073493 0.000724865 -0.000028153 7 1 0.000000630 0.000098749 0.000043828 8 1 -0.000089768 -0.000049430 -0.000072436 9 1 0.000027226 0.000070481 -0.000063721 10 1 -0.000033915 -0.000068943 0.000072883 11 6 -0.000050153 -0.000419246 -0.001528410 12 1 -0.000057619 -0.000034941 0.000489057 13 1 0.000077009 0.000141331 0.000762678 14 6 -0.000697173 -0.000141245 0.000407624 15 1 -0.000026638 0.000267733 -0.000113142 16 1 -0.000007216 -0.000088501 -0.000093737 17 16 0.001439953 0.000235291 -0.001365634 18 8 0.000094080 0.000003895 0.000264414 19 8 -0.001144106 0.000323510 0.001312597 ------------------------------------------------------------------- Cartesian Forces: Max 0.001528410 RMS 0.000510166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001721878 RMS 0.000230168 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 DE= -1.21D-04 DEPred=-8.45D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 4.4813D+00 9.3501D-01 Trust test= 1.43D+00 RLast= 3.12D-01 DXMaxT set to 2.66D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00118 0.00781 0.01161 0.01466 0.02127 Eigenvalues --- 0.02153 0.02155 0.02156 0.02158 0.02159 Eigenvalues --- 0.03080 0.03886 0.05241 0.05926 0.06796 Eigenvalues --- 0.07178 0.08041 0.08521 0.09323 0.09791 Eigenvalues --- 0.11531 0.13421 0.15701 0.16000 0.16007 Eigenvalues --- 0.16019 0.21490 0.22002 0.22135 0.22760 Eigenvalues --- 0.24561 0.26322 0.27672 0.29622 0.33711 Eigenvalues --- 0.33725 0.33730 0.33775 0.35040 0.36186 Eigenvalues --- 0.37371 0.38466 0.38690 0.42400 0.42950 Eigenvalues --- 0.44441 0.46617 0.47253 0.57158 0.83484 Eigenvalues --- 0.96656 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-9.26707599D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.62715 -0.91734 0.04739 0.43991 -0.19712 Iteration 1 RMS(Cart)= 0.01395904 RMS(Int)= 0.00011388 Iteration 2 RMS(Cart)= 0.00012668 RMS(Int)= 0.00004341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63516 -0.00059 -0.00029 -0.00134 -0.00163 2.63353 R2 2.64777 0.00035 0.00085 0.00039 0.00124 2.64902 R3 2.05711 -0.00009 0.00006 -0.00037 -0.00031 2.05680 R4 2.67953 0.00036 0.00072 0.00038 0.00104 2.68057 R5 2.81802 -0.00043 -0.00009 -0.00068 -0.00083 2.81720 R6 2.63484 -0.00035 -0.00047 -0.00027 -0.00074 2.63410 R7 2.81669 -0.00006 -0.00073 0.00103 0.00030 2.81699 R8 2.64767 0.00039 0.00056 0.00076 0.00132 2.64899 R9 2.05722 -0.00009 -0.00018 -0.00007 -0.00026 2.05696 R10 2.64008 -0.00042 -0.00091 -0.00021 -0.00112 2.63896 R11 2.05857 0.00004 -0.00030 0.00040 0.00010 2.05867 R12 2.05857 0.00004 -0.00020 0.00027 0.00006 2.05863 R13 2.10059 -0.00043 -0.00117 -0.00059 -0.00175 2.09883 R14 2.09313 0.00069 0.00249 0.00075 0.00324 2.09637 R15 3.36432 -0.00031 -0.00130 0.00033 -0.00090 3.36342 R16 2.09699 -0.00005 -0.00232 0.00165 -0.00068 2.09632 R17 2.09865 -0.00002 0.00188 -0.00114 0.00074 2.09939 R18 3.35973 0.00049 -0.00147 0.00289 0.00145 3.36118 R19 2.73265 0.00027 0.00056 0.00040 0.00096 2.73360 R20 2.73722 -0.00172 -0.00125 -0.00076 -0.00200 2.73522 A1 2.08360 0.00003 -0.00052 0.00053 -0.00002 2.08358 A2 2.10037 0.00003 0.00155 -0.00071 0.00086 2.10123 A3 2.09922 -0.00007 -0.00103 0.00018 -0.00084 2.09838 A4 2.09706 0.00001 0.00049 -0.00026 0.00021 2.09727 A5 2.17180 -0.00005 0.00020 -0.00025 -0.00003 2.17177 A6 2.01432 0.00004 -0.00068 0.00050 -0.00018 2.01414 A7 2.09650 0.00001 -0.00018 0.00017 -0.00006 2.09644 A8 2.01479 -0.00001 0.00026 -0.00046 -0.00016 2.01463 A9 2.17190 -0.00001 -0.00005 0.00029 0.00022 2.17212 A10 2.08396 -0.00004 -0.00012 0.00001 -0.00013 2.08384 A11 2.10019 0.00007 0.00087 -0.00008 0.00080 2.10099 A12 2.09904 -0.00003 -0.00075 0.00007 -0.00067 2.09836 A13 2.10267 -0.00003 0.00034 -0.00039 -0.00007 2.10261 A14 2.08778 -0.00005 -0.00103 0.00025 -0.00078 2.08699 A15 2.09274 0.00007 0.00070 0.00014 0.00085 2.09358 A16 2.10256 0.00001 0.00015 -0.00006 0.00007 2.10263 A17 2.08786 -0.00007 -0.00090 -0.00002 -0.00091 2.08696 A18 2.09276 0.00006 0.00075 0.00008 0.00084 2.09360 A19 1.94254 -0.00002 0.00347 0.00074 0.00410 1.94664 A20 1.95414 -0.00005 -0.00272 -0.00170 -0.00450 1.94965 A21 1.83638 0.00001 -0.00020 0.00076 0.00067 1.83705 A22 1.81596 0.00003 -0.00171 0.00089 -0.00075 1.81521 A23 1.95377 0.00012 0.00357 0.00068 0.00412 1.95789 A24 1.96444 -0.00009 -0.00216 -0.00141 -0.00360 1.96084 A25 1.95137 -0.00009 -0.00151 -0.00104 -0.00258 1.94879 A26 1.94343 0.00009 0.00028 0.00159 0.00189 1.94531 A27 1.83742 -0.00009 0.00013 0.00019 0.00039 1.83781 A28 1.81507 0.00002 0.00146 -0.00128 0.00019 1.81526 A29 1.96281 0.00002 0.00010 -0.00087 -0.00072 1.96209 A30 1.95715 0.00006 -0.00055 0.00146 0.00082 1.95797 A31 1.72138 0.00005 0.00034 -0.00082 -0.00025 1.72113 A32 1.91099 0.00001 -0.00034 -0.00084 -0.00126 1.90973 A33 1.90635 -0.00002 0.00125 -0.00001 0.00123 1.90758 A34 1.90747 -0.00001 0.00004 0.00058 0.00056 1.90802 A35 1.91278 -0.00022 -0.00001 -0.00153 -0.00160 1.91118 A36 2.07232 0.00016 -0.00103 0.00207 0.00107 2.07340 D1 -0.00313 0.00001 0.00299 0.00009 0.00305 -0.00008 D2 3.13515 -0.00003 0.00621 -0.00087 0.00533 3.14048 D3 3.13826 0.00004 0.00363 -0.00029 0.00333 3.14159 D4 -0.00664 0.00001 0.00686 -0.00125 0.00560 -0.00103 D5 -0.00177 0.00002 0.00073 0.00081 0.00155 -0.00021 D6 3.13951 0.00003 0.00198 -0.00059 0.00140 3.14091 D7 3.14002 -0.00002 0.00008 0.00120 0.00128 3.14130 D8 -0.00189 0.00000 0.00133 -0.00021 0.00113 -0.00076 D9 0.00616 -0.00002 -0.00551 -0.00032 -0.00581 0.00035 D10 -3.13373 0.00002 -0.00680 -0.00064 -0.00738 -3.14111 D11 -3.13242 0.00001 -0.00847 0.00055 -0.00789 -3.14031 D12 0.01088 0.00005 -0.00976 0.00024 -0.00946 0.00143 D13 1.01849 0.00009 -0.00572 -0.00149 -0.00718 1.01132 D14 -1.00353 0.00006 -0.00678 -0.00025 -0.00698 -1.01051 D15 -3.12840 0.00000 -0.00633 -0.00303 -0.00929 -3.13769 D16 -2.12626 0.00006 -0.00262 -0.00241 -0.00500 -2.13126 D17 2.13490 0.00003 -0.00368 -0.00117 -0.00480 2.13010 D18 0.01003 -0.00003 -0.00323 -0.00395 -0.00711 0.00292 D19 -0.00419 0.00001 0.00425 -0.00035 0.00387 -0.00032 D20 3.13655 0.00006 0.00500 -0.00003 0.00496 3.14152 D21 3.13553 -0.00003 0.00563 0.00000 0.00560 3.14112 D22 -0.00691 0.00002 0.00639 0.00031 0.00668 -0.00023 D23 2.09375 0.00009 0.02328 0.00529 0.02862 2.12236 D24 -2.16512 0.00009 0.02168 0.00580 0.02745 -2.13767 D25 -0.02589 -0.00004 0.01729 0.00358 0.02089 -0.00500 D26 -1.04605 0.00013 0.02195 0.00496 0.02697 -1.01909 D27 0.97827 0.00013 0.02035 0.00547 0.02580 1.00407 D28 3.11749 0.00000 0.01596 0.00325 0.01924 3.13674 D29 -0.00070 0.00001 -0.00052 0.00126 0.00073 0.00003 D30 3.14015 0.00003 0.00034 0.00073 0.00108 3.14123 D31 -3.14145 -0.00004 -0.00128 0.00094 -0.00036 3.14138 D32 -0.00060 -0.00002 -0.00042 0.00041 -0.00001 -0.00061 D33 0.00373 -0.00002 -0.00199 -0.00150 -0.00349 0.00024 D34 -3.13755 -0.00004 -0.00325 -0.00009 -0.00333 -3.14088 D35 -3.13712 -0.00004 -0.00286 -0.00098 -0.00384 -3.14096 D36 0.00479 -0.00006 -0.00412 0.00043 -0.00368 0.00110 D37 0.02756 0.00002 -0.01659 -0.00516 -0.02172 0.00584 D38 -1.96366 0.00001 -0.01664 -0.00516 -0.02181 -1.98548 D39 2.02316 -0.00020 -0.01602 -0.00722 -0.02321 1.99996 D40 -2.08474 -0.00002 -0.02252 -0.00693 -0.02947 -2.11421 D41 2.20722 -0.00004 -0.02257 -0.00693 -0.02956 2.17766 D42 -0.08914 -0.00025 -0.02195 -0.00899 -0.03095 -0.12009 D43 2.16013 -0.00008 -0.02135 -0.00757 -0.02888 2.13125 D44 0.16891 -0.00009 -0.02141 -0.00757 -0.02898 0.13994 D45 -2.12745 -0.00031 -0.02078 -0.00964 -0.03037 -2.15782 D46 -0.02221 0.00000 0.01174 0.00528 0.01707 -0.00514 D47 1.97178 0.00003 0.01154 0.00417 0.01574 1.98752 D48 -2.01277 0.00007 0.01018 0.00616 0.01634 -1.99643 D49 2.10669 -0.00016 0.01009 0.00362 0.01375 2.12044 D50 -2.18251 -0.00013 0.00988 0.00251 0.01241 -2.17009 D51 0.11613 -0.00009 0.00852 0.00450 0.01301 0.12914 D52 -2.13815 -0.00008 0.01162 0.00240 0.01405 -2.12410 D53 -0.14416 -0.00005 0.01142 0.00128 0.01272 -0.13144 D54 2.15448 -0.00001 0.01006 0.00328 0.01332 2.16780 Item Value Threshold Converged? Maximum Force 0.001722 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.054559 0.001800 NO RMS Displacement 0.013957 0.001200 NO Predicted change in Energy=-1.581260D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.244302 0.140833 -0.065038 2 6 0 -6.851006 0.162474 -0.084876 3 6 0 -6.156740 1.398896 -0.047636 4 6 0 -6.865701 2.597686 0.009393 5 6 0 -8.267036 2.568026 0.029072 6 6 0 -8.950163 1.350602 -0.007955 7 1 0 -8.780758 -0.805761 -0.093478 8 1 0 -6.337266 3.548871 0.038197 9 1 0 -8.824077 3.503167 0.073962 10 1 0 -10.039360 1.337385 0.007048 11 6 0 -4.669640 1.299036 -0.074193 12 1 0 -4.239750 1.845496 -0.940293 13 1 0 -4.209645 1.789756 0.807997 14 6 0 -5.989802 -1.053014 -0.143120 15 1 0 -6.212828 -1.670308 -1.037437 16 1 0 -6.190495 -1.734596 0.710914 17 16 0 -4.318432 -0.444633 -0.138416 18 8 0 -3.665285 -0.849159 1.087267 19 8 0 -3.686212 -0.758979 -1.401939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393605 0.000000 3 C 2.437404 1.418496 0.000000 4 C 2.818193 2.437080 1.393906 0.000000 5 C 2.429123 2.793708 2.413731 1.401787 0.000000 6 C 1.401799 2.413302 2.794122 2.429096 1.396480 7 H 1.088409 2.159050 3.427548 3.906595 3.414875 8 H 3.906682 3.427354 2.159247 1.088496 2.164752 9 H 3.414784 3.883100 3.399621 2.158541 1.089403 10 H 2.158510 3.399186 3.883492 3.414744 2.157798 11 C 3.757622 2.459724 1.490686 2.552678 3.816053 12 H 4.439412 3.222260 2.161282 2.891939 4.204848 13 H 4.445176 3.228320 2.162420 2.888797 4.204146 14 C 2.552280 1.490796 2.459441 3.757402 4.281048 15 H 2.890100 2.161882 3.225348 4.442733 4.829150 16 H 2.887466 2.160655 3.224176 4.440350 4.825918 17 S 3.969963 2.604875 2.605037 3.970659 4.969471 18 O 4.824446 3.542052 3.542472 4.825475 5.828639 19 O 4.834578 3.549599 3.548813 4.834067 5.839581 6 7 8 9 10 6 C 0.000000 7 H 2.164697 0.000000 8 H 3.414930 4.995079 0.000000 9 H 2.157810 4.312398 2.487488 0.000000 10 H 1.089380 2.487421 4.312440 2.484351 0.000000 11 C 4.281347 4.618640 2.802743 4.705262 5.370472 12 H 4.827232 5.326069 2.873761 4.979220 5.898398 13 H 4.830232 5.333332 2.865981 4.976702 5.901841 14 C 3.815675 2.802326 4.618544 5.370197 4.704835 15 H 4.204609 2.869279 5.330319 5.900735 4.977903 16 H 4.201308 2.866922 5.328143 5.897086 4.974561 17 S 4.969187 4.477140 4.478276 5.994253 5.993810 18 O 5.828241 5.250152 5.251922 6.825149 6.824711 19 O 5.839752 5.260100 5.259244 6.836799 6.836847 11 12 13 14 15 11 C 0.000000 12 H 1.110654 0.000000 13 H 1.109352 1.749437 0.000000 14 C 2.698095 3.478437 3.486391 0.000000 15 H 3.482280 4.032785 4.403455 1.109323 0.000000 16 H 3.483148 4.398744 4.044039 1.110948 1.749675 17 S 1.779846 2.427734 2.428997 1.778659 2.428838 18 O 2.640541 3.420844 2.708909 2.637951 3.417401 19 O 2.639216 2.702372 3.413774 2.641517 2.710566 16 17 18 19 16 H 0.000000 17 S 2.426929 0.000000 18 O 2.702282 1.446561 0.000000 19 O 3.418685 1.447414 2.490926 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 1.904139 1.409080 -0.002158 2 6 0 0.699135 0.709009 -0.003223 3 6 0 0.698895 -0.709486 -0.001796 4 6 0 1.904504 -1.409110 0.001097 5 6 0 3.112596 -0.698110 0.002187 6 6 0 3.112411 0.698368 0.000429 7 1 0 1.908626 2.497480 -0.003250 8 1 0 1.909265 -2.497596 0.002272 9 1 0 4.056558 -1.241919 0.004790 10 1 0 4.056205 1.242429 0.000620 11 6 0 -0.647470 -1.349364 -0.003785 12 1 0 -0.781572 -2.014212 -0.883299 13 1 0 -0.782168 -2.024498 0.866108 14 6 0 -0.647426 1.348731 -0.004579 15 1 0 -0.781573 2.018570 -0.878602 16 1 0 -0.779566 2.019537 0.871072 17 16 0 -1.807526 0.000487 0.001177 18 8 0 -2.537631 0.002616 1.249969 19 8 0 -2.550626 -0.002901 -1.240917 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277570 0.6755734 0.5997906 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 340.9293673764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Cheletropic\inital_products_chele.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001016 0.001007 0.000020 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) = -0.101639780698 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9971 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 0.000179634 -0.000088370 -0.000016033 2 6 0.000024194 -0.000326570 -0.000086610 3 6 0.000077342 0.000496408 0.000074269 4 6 0.000372028 -0.000244237 -0.000039185 5 6 -0.000279348 -0.000274660 0.000025346 6 6 0.000053422 0.000399997 -0.000029294 7 1 -0.000020717 0.000007577 -0.000003674 8 1 -0.000036961 -0.000029084 0.000008966 9 1 0.000016977 0.000015765 -0.000017693 10 1 -0.000016169 -0.000020094 0.000026357 11 6 0.000040112 -0.000016102 -0.000499839 12 1 -0.000133190 -0.000108046 0.000191203 13 1 -0.000057701 0.000001162 0.000226103 14 6 -0.000364246 -0.000309673 0.000635094 15 1 0.000016091 0.000006375 -0.000259486 16 1 0.000064464 0.000160369 -0.000261240 17 16 0.000709731 0.000133792 -0.000596588 18 8 -0.000083658 0.000074607 -0.000066022 19 8 -0.000562004 0.000120783 0.000688328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000709731 RMS 0.000258331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000872588 RMS 0.000121490 Search for a local minimum. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 DE= -2.89D-05 DEPred=-1.58D-05 R= 1.83D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 4.4813D+00 3.4619D-01 Trust test= 1.83D+00 RLast= 1.15D-01 DXMaxT set to 2.66D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00126 0.00659 0.01162 0.01461 0.02116 Eigenvalues --- 0.02153 0.02155 0.02156 0.02157 0.02162 Eigenvalues --- 0.02924 0.03826 0.05254 0.05945 0.06780 Eigenvalues --- 0.07169 0.07968 0.08534 0.09336 0.09720 Eigenvalues --- 0.11271 0.13268 0.15570 0.16000 0.16007 Eigenvalues --- 0.16018 0.21539 0.22004 0.22032 0.22734 Eigenvalues --- 0.24562 0.26283 0.27872 0.29422 0.33706 Eigenvalues --- 0.33722 0.33728 0.33754 0.35255 0.35426 Eigenvalues --- 0.36474 0.38408 0.38585 0.42169 0.42657 Eigenvalues --- 0.44414 0.46790 0.47246 0.56349 0.76959 Eigenvalues --- 0.95559 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.74052763D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54456 -0.58168 -0.14791 0.27965 -0.09461 Iteration 1 RMS(Cart)= 0.00368376 RMS(Int)= 0.00001667 Iteration 2 RMS(Cart)= 0.00000923 RMS(Int)= 0.00001440 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63353 -0.00007 -0.00065 0.00024 -0.00041 2.63312 R2 2.64902 0.00015 0.00041 0.00042 0.00082 2.64984 R3 2.05680 0.00000 -0.00024 0.00023 -0.00001 2.05678 R4 2.68057 0.00024 0.00050 0.00057 0.00106 2.68163 R5 2.81720 -0.00012 -0.00016 -0.00017 -0.00036 2.81683 R6 2.63410 -0.00034 -0.00070 -0.00032 -0.00101 2.63309 R7 2.81699 -0.00022 0.00009 -0.00063 -0.00051 2.81647 R8 2.64899 0.00014 0.00048 0.00028 0.00076 2.64975 R9 2.05696 -0.00004 -0.00031 0.00013 -0.00018 2.05678 R10 2.63896 -0.00028 -0.00081 -0.00018 -0.00099 2.63798 R11 2.05867 0.00000 0.00011 -0.00006 0.00005 2.05873 R12 2.05863 0.00002 0.00011 -0.00001 0.00010 2.05873 R13 2.09883 -0.00025 -0.00087 -0.00042 -0.00129 2.09754 R14 2.09637 0.00016 0.00147 -0.00022 0.00125 2.09762 R15 3.36342 -0.00016 -0.00053 -0.00023 -0.00074 3.36269 R16 2.09632 0.00020 0.00031 0.00039 0.00070 2.09701 R17 2.09939 -0.00031 -0.00025 -0.00099 -0.00124 2.09815 R18 3.36118 0.00018 0.00169 -0.00025 0.00142 3.36260 R19 2.73360 -0.00011 0.00016 -0.00011 0.00005 2.73366 R20 2.73522 -0.00087 -0.00169 -0.00009 -0.00178 2.73343 A1 2.08358 0.00001 0.00017 0.00004 0.00020 2.08378 A2 2.10123 0.00002 0.00008 0.00023 0.00031 2.10154 A3 2.09838 -0.00003 -0.00024 -0.00027 -0.00051 2.09787 A4 2.09727 -0.00009 -0.00025 -0.00022 -0.00046 2.09681 A5 2.17177 0.00003 -0.00012 0.00018 0.00007 2.17184 A6 2.01414 0.00006 0.00038 0.00004 0.00040 2.01454 A7 2.09644 0.00004 0.00015 0.00009 0.00023 2.09667 A8 2.01463 0.00000 -0.00004 -0.00002 -0.00002 2.01460 A9 2.17212 -0.00004 -0.00011 -0.00007 -0.00021 2.17191 A10 2.08384 0.00002 -0.00002 0.00006 0.00004 2.08388 A11 2.10099 0.00001 0.00010 0.00028 0.00038 2.10136 A12 2.09836 -0.00003 -0.00008 -0.00034 -0.00042 2.09794 A13 2.10261 0.00003 -0.00004 0.00006 0.00002 2.10263 A14 2.08699 -0.00004 -0.00010 -0.00035 -0.00046 2.08654 A15 2.09358 0.00001 0.00014 0.00029 0.00043 2.09402 A16 2.10263 -0.00001 0.00001 -0.00003 -0.00003 2.10260 A17 2.08696 -0.00002 -0.00015 -0.00026 -0.00041 2.08655 A18 2.09360 0.00002 0.00014 0.00029 0.00043 2.09403 A19 1.94664 -0.00004 0.00072 0.00028 0.00098 1.94762 A20 1.94965 -0.00002 -0.00179 -0.00058 -0.00240 1.94725 A21 1.83705 -0.00001 -0.00005 -0.00006 -0.00002 1.83703 A22 1.81521 0.00005 0.00053 0.00037 0.00092 1.81613 A23 1.95789 0.00004 0.00172 0.00002 0.00173 1.95963 A24 1.96084 -0.00002 -0.00116 -0.00005 -0.00124 1.95960 A25 1.94879 0.00004 -0.00103 -0.00017 -0.00118 1.94761 A26 1.94531 0.00007 0.00163 0.00010 0.00173 1.94704 A27 1.83781 -0.00016 -0.00055 -0.00025 -0.00085 1.83696 A28 1.81526 0.00002 -0.00020 0.00121 0.00101 1.81626 A29 1.96209 -0.00003 -0.00152 -0.00032 -0.00184 1.96025 A30 1.95797 0.00007 0.00175 -0.00059 0.00116 1.95913 A31 1.72113 0.00010 0.00019 0.00029 0.00051 1.72164 A32 1.90973 -0.00004 -0.00008 -0.00077 -0.00086 1.90888 A33 1.90758 0.00002 0.00036 0.00051 0.00086 1.90844 A34 1.90802 -0.00002 -0.00019 0.00043 0.00023 1.90825 A35 1.91118 -0.00015 -0.00171 -0.00026 -0.00197 1.90921 A36 2.07340 0.00009 0.00123 -0.00013 0.00111 2.07450 D1 -0.00008 -0.00001 0.00067 -0.00027 0.00040 0.00032 D2 3.14048 -0.00002 0.00151 -0.00005 0.00145 -3.14125 D3 3.14159 0.00000 0.00071 -0.00025 0.00046 -3.14114 D4 -0.00103 -0.00001 0.00155 -0.00004 0.00151 0.00048 D5 -0.00021 0.00000 0.00076 -0.00044 0.00032 0.00011 D6 3.14091 0.00002 0.00081 0.00021 0.00101 -3.14126 D7 3.14130 -0.00001 0.00071 -0.00045 0.00026 3.14157 D8 -0.00076 0.00001 0.00077 0.00019 0.00096 0.00020 D9 0.00035 0.00001 -0.00156 0.00057 -0.00099 -0.00065 D10 -3.14111 0.00004 -0.00165 0.00050 -0.00114 3.14094 D11 -3.14031 0.00002 -0.00233 0.00037 -0.00196 3.14092 D12 0.00143 0.00004 -0.00242 0.00031 -0.00210 -0.00067 D13 1.01132 0.00009 0.00073 -0.00026 0.00046 1.01178 D14 -1.01051 -0.00001 0.00057 -0.00173 -0.00115 -1.01166 D15 -3.13769 -0.00003 -0.00210 -0.00091 -0.00301 -3.14069 D16 -2.13126 0.00008 0.00153 -0.00006 0.00147 -2.12979 D17 2.13010 -0.00001 0.00138 -0.00152 -0.00014 2.12996 D18 0.00292 -0.00004 -0.00130 -0.00071 -0.00200 0.00092 D19 -0.00032 0.00000 0.00101 -0.00015 0.00086 0.00054 D20 3.14152 0.00000 0.00125 -0.00051 0.00074 -3.14093 D21 3.14112 -0.00003 0.00110 -0.00009 0.00101 -3.14105 D22 -0.00023 -0.00003 0.00135 -0.00045 0.00090 0.00067 D23 2.12236 -0.00001 0.00731 0.00040 0.00771 2.13007 D24 -2.13767 0.00001 0.00729 0.00068 0.00796 -2.12971 D25 -0.00500 -0.00003 0.00481 0.00026 0.00506 0.00006 D26 -1.01909 0.00002 0.00722 0.00034 0.00756 -1.01152 D27 1.00407 0.00004 0.00720 0.00062 0.00780 1.01188 D28 3.13674 0.00000 0.00471 0.00019 0.00491 -3.14154 D29 0.00003 -0.00001 0.00041 -0.00055 -0.00014 -0.00011 D30 3.14123 0.00001 0.00036 0.00010 0.00046 -3.14149 D31 3.14138 -0.00001 0.00017 -0.00019 -0.00002 3.14135 D32 -0.00061 0.00000 0.00012 0.00046 0.00058 -0.00003 D33 0.00024 0.00001 -0.00131 0.00085 -0.00045 -0.00021 D34 -3.14088 -0.00001 -0.00136 0.00021 -0.00115 3.14116 D35 -3.14096 0.00000 -0.00126 0.00020 -0.00106 3.14117 D36 0.00110 -0.00002 -0.00131 -0.00045 -0.00176 -0.00065 D37 0.00584 0.00000 -0.00479 -0.00059 -0.00541 0.00043 D38 -1.98548 0.00000 -0.00465 -0.00095 -0.00562 -1.99109 D39 1.99996 -0.00011 -0.00649 -0.00058 -0.00708 1.99288 D40 -2.11421 0.00004 -0.00664 -0.00091 -0.00757 -2.12179 D41 2.17766 0.00003 -0.00650 -0.00128 -0.00778 2.16987 D42 -0.12009 -0.00008 -0.00833 -0.00090 -0.00925 -0.12934 D43 2.13125 -0.00004 -0.00770 -0.00137 -0.00907 2.12218 D44 0.13994 -0.00005 -0.00755 -0.00173 -0.00928 0.13066 D45 -2.15782 -0.00016 -0.00939 -0.00136 -0.01074 -2.16855 D46 -0.00514 0.00002 0.00364 0.00074 0.00437 -0.00076 D47 1.98752 0.00002 0.00357 0.00016 0.00373 1.99125 D48 -1.99643 0.00000 0.00370 0.00013 0.00382 -1.99261 D49 2.12044 -0.00006 0.00113 0.00019 0.00131 2.12175 D50 -2.17009 -0.00006 0.00107 -0.00039 0.00067 -2.16942 D51 0.12914 -0.00007 0.00120 -0.00043 0.00076 0.12991 D52 -2.12410 -0.00001 0.00103 0.00112 0.00214 -2.12195 D53 -0.13144 -0.00001 0.00096 0.00053 0.00150 -0.12994 D54 2.16780 -0.00002 0.00109 0.00050 0.00159 2.16939 Item Value Threshold Converged? Maximum Force 0.000873 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.014723 0.001800 NO RMS Displacement 0.003683 0.001200 NO Predicted change in Energy=-3.787725D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.243921 0.140629 -0.063619 2 6 0 -6.850831 0.161800 -0.083154 3 6 0 -6.156479 1.398856 -0.047143 4 6 0 -6.865098 2.597352 0.007119 5 6 0 -8.266846 2.567885 0.026346 6 6 0 -8.949877 1.350942 -0.008567 7 1 0 -8.780959 -0.805670 -0.090655 8 1 0 -6.337008 3.548669 0.034270 9 1 0 -8.823388 3.503476 0.068658 10 1 0 -10.039110 1.337394 0.007131 11 6 0 -4.669608 1.299109 -0.071680 12 1 0 -4.237449 1.850100 -0.932890 13 1 0 -4.213313 1.785242 0.815788 14 6 0 -5.990050 -1.053767 -0.141084 15 1 0 -6.213713 -1.670193 -1.036297 16 1 0 -6.188833 -1.735472 0.712444 17 16 0 -4.318395 -0.443960 -0.141166 18 8 0 -3.660417 -0.849937 1.081480 19 8 0 -3.693205 -0.756675 -1.407510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393388 0.000000 3 C 2.437380 1.419058 0.000000 4 C 2.818092 2.437266 1.393370 0.000000 5 C 2.429031 2.793982 2.413645 1.402189 0.000000 6 C 1.402235 2.413631 2.794075 2.429009 1.395958 7 H 1.088404 2.159039 3.427787 3.906487 3.414509 8 H 3.906487 3.427635 2.158916 1.088403 2.164781 9 H 3.414970 3.883403 3.399300 2.158644 1.089430 10 H 2.158693 3.399308 3.883497 3.414944 2.157636 11 C 3.757373 2.459946 1.490414 2.551827 3.815694 12 H 4.441818 3.225240 2.161214 2.889039 4.203736 13 H 4.441161 3.224928 2.160981 2.888847 4.203199 14 C 2.551963 1.490605 2.460057 3.757438 4.281144 15 H 2.889104 2.161157 3.225021 4.441279 4.827616 16 H 2.888843 2.161217 3.225218 4.441642 4.827810 17 S 3.969573 2.604523 2.604489 3.969542 4.968857 18 O 4.827109 3.543829 3.544176 4.827840 5.832153 19 O 4.829101 3.545154 3.544662 4.828207 5.833253 6 7 8 9 10 6 C 0.000000 7 H 2.164774 0.000000 8 H 3.414516 4.994875 0.000000 9 H 2.157629 4.312298 2.487028 0.000000 10 H 1.089430 2.487012 4.312312 2.484688 0.000000 11 C 4.281047 4.618837 2.802136 4.704552 5.370216 12 H 4.828096 5.329724 2.868568 4.976704 5.899642 13 H 4.827340 5.328964 2.868890 4.976276 5.898678 14 C 3.815856 2.802368 4.618825 5.370312 4.704732 15 H 4.203579 2.869215 5.328962 5.898998 4.976744 16 H 4.203471 2.868557 5.329543 5.899315 4.976405 17 S 4.968891 4.477484 4.477350 5.993433 5.993479 18 O 5.831848 5.253172 5.254382 6.828929 6.828350 19 O 5.833669 5.255640 5.253990 6.829841 6.830582 11 12 13 14 15 11 C 0.000000 12 H 1.109972 0.000000 13 H 1.110014 1.750047 0.000000 14 C 2.698964 3.482960 3.483155 0.000000 15 H 3.483030 4.038412 4.401346 1.109691 0.000000 16 H 3.483041 4.401290 4.038414 1.110291 1.750136 17 S 1.779457 2.428187 2.428198 1.779409 2.428402 18 O 2.639440 3.417726 2.705634 2.638825 3.417180 19 O 2.638949 2.704948 3.416856 2.639621 2.706524 16 17 18 19 16 H 0.000000 17 S 2.428002 0.000000 18 O 2.704302 1.446588 0.000000 19 O 3.417661 1.446471 2.490952 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 1.903685 1.409060 -0.000333 2 6 0 0.698629 0.709511 -0.000607 3 6 0 0.698561 -0.709547 -0.000014 4 6 0 1.903634 -1.409032 0.000067 5 6 0 3.112178 -0.698008 0.000214 6 6 0 3.112232 0.697950 0.000143 7 1 0 1.908885 2.497451 -0.000362 8 1 0 1.908692 -2.497423 -0.000102 9 1 0 4.055837 -1.242404 0.000182 10 1 0 4.055926 1.242284 0.000671 11 6 0 -0.647497 -1.349439 0.000496 12 1 0 -0.781423 -2.019725 -0.874042 13 1 0 -0.780868 -2.018639 0.876005 14 6 0 -0.647583 1.349524 -0.001541 15 1 0 -0.780960 2.018686 -0.876667 16 1 0 -0.781256 2.019775 0.873469 17 16 0 -1.807402 0.000038 0.000037 18 8 0 -2.542243 0.001524 1.246081 19 8 0 -2.543937 -0.001614 -1.244869 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274005 0.6758516 0.5999940 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 340.9522672506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Cheletropic\inital_products_chele.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000117 0.000286 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101644889695 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9971 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 0.000102742 0.000028037 0.000003576 2 6 -0.000086943 -0.000067482 -0.000019292 3 6 -0.000107764 0.000077037 -0.000017391 4 6 0.000067267 -0.000067740 -0.000003139 5 6 -0.000087093 -0.000052492 -0.000024148 6 6 0.000020548 0.000068569 0.000025093 7 1 -0.000003194 -0.000001596 -0.000009386 8 1 -0.000008007 0.000016261 0.000013792 9 1 0.000012418 0.000002082 0.000009612 10 1 0.000007331 -0.000012874 -0.000013137 11 6 0.000102834 0.000054566 0.000037720 12 1 -0.000021154 -0.000031265 -0.000009975 13 1 -0.000010346 -0.000034249 -0.000005452 14 6 -0.000068336 -0.000031597 0.000230846 15 1 0.000010238 -0.000019646 -0.000095469 16 1 0.000032551 0.000088931 -0.000103111 17 16 0.000123177 -0.000056418 0.000052126 18 8 -0.000044254 0.000052266 -0.000096721 19 8 -0.000042017 -0.000012389 0.000024457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230846 RMS 0.000061038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139696 RMS 0.000027457 Search for a local minimum. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 DE= -5.11D-06 DEPred=-3.79D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 3.22D-02 DXNew= 4.4813D+00 9.6730D-02 Trust test= 1.35D+00 RLast= 3.22D-02 DXMaxT set to 2.66D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00126 0.00683 0.01161 0.01468 0.02140 Eigenvalues --- 0.02150 0.02154 0.02156 0.02158 0.02162 Eigenvalues --- 0.02702 0.03833 0.04995 0.05807 0.06771 Eigenvalues --- 0.07155 0.07964 0.08551 0.09341 0.09570 Eigenvalues --- 0.11130 0.12797 0.15511 0.16000 0.16009 Eigenvalues --- 0.16017 0.21531 0.21697 0.22004 0.22757 Eigenvalues --- 0.24515 0.26300 0.28354 0.29414 0.32375 Eigenvalues --- 0.33713 0.33728 0.33745 0.33792 0.35599 Eigenvalues --- 0.36905 0.38100 0.38643 0.42160 0.42750 Eigenvalues --- 0.44397 0.46804 0.47194 0.55190 0.73054 Eigenvalues --- 0.96229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.57706787D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14445 -0.14213 -0.03665 0.06019 -0.02586 Iteration 1 RMS(Cart)= 0.00039320 RMS(Int)= 0.00000367 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63312 -0.00009 -0.00003 -0.00020 -0.00023 2.63289 R2 2.64984 0.00000 0.00008 -0.00003 0.00005 2.64989 R3 2.05678 0.00000 0.00000 0.00001 0.00001 2.05679 R4 2.68163 0.00002 0.00012 0.00001 0.00014 2.68177 R5 2.81683 -0.00002 -0.00023 0.00015 -0.00008 2.81675 R6 2.63309 -0.00005 -0.00008 -0.00009 -0.00017 2.63292 R7 2.81647 0.00008 -0.00002 0.00041 0.00038 2.81686 R8 2.64975 0.00004 0.00009 0.00005 0.00014 2.64989 R9 2.05678 0.00001 -0.00001 0.00003 0.00002 2.05680 R10 2.63798 -0.00007 -0.00006 -0.00017 -0.00023 2.63775 R11 2.05873 0.00000 0.00003 -0.00004 -0.00001 2.05872 R12 2.05873 -0.00001 0.00003 -0.00005 -0.00001 2.05871 R13 2.09754 -0.00002 -0.00012 0.00000 -0.00012 2.09742 R14 2.09762 -0.00002 0.00006 -0.00005 0.00001 2.09763 R15 3.36269 0.00001 -0.00010 0.00012 0.00002 3.36270 R16 2.09701 0.00009 0.00020 0.00017 0.00038 2.09739 R17 2.09815 -0.00014 -0.00029 -0.00023 -0.00052 2.09762 R18 3.36260 0.00002 0.00024 -0.00004 0.00019 3.36278 R19 2.73366 -0.00012 -0.00004 -0.00010 -0.00014 2.73352 R20 2.73343 -0.00004 -0.00023 0.00006 -0.00017 2.73326 A1 2.08378 0.00002 0.00005 0.00007 0.00012 2.08390 A2 2.10154 -0.00001 -0.00005 0.00001 -0.00003 2.10151 A3 2.09787 -0.00001 0.00000 -0.00009 -0.00009 2.09778 A4 2.09681 -0.00001 -0.00008 -0.00003 -0.00010 2.09671 A5 2.17184 0.00001 -0.00004 0.00010 0.00007 2.17190 A6 2.01454 0.00000 0.00011 -0.00007 0.00003 2.01457 A7 2.09667 0.00000 0.00004 -0.00003 0.00002 2.09669 A8 2.01460 -0.00002 -0.00001 -0.00006 -0.00007 2.01453 A9 2.17191 0.00002 -0.00003 0.00008 0.00005 2.17197 A10 2.08388 0.00000 0.00000 0.00002 0.00003 2.08390 A11 2.10136 0.00002 0.00000 0.00011 0.00011 2.10148 A12 2.09794 -0.00002 -0.00001 -0.00013 -0.00014 2.09780 A13 2.10263 -0.00001 -0.00001 -0.00003 -0.00004 2.10259 A14 2.08654 -0.00001 0.00000 -0.00008 -0.00008 2.08646 A15 2.09402 0.00002 0.00001 0.00011 0.00013 2.09414 A16 2.10260 0.00000 -0.00001 -0.00001 -0.00002 2.10259 A17 2.08655 -0.00001 0.00000 -0.00010 -0.00010 2.08645 A18 2.09403 0.00001 0.00001 0.00011 0.00012 2.09415 A19 1.94762 -0.00002 -0.00006 -0.00004 -0.00009 1.94753 A20 1.94725 0.00002 -0.00018 0.00014 -0.00004 1.94720 A21 1.83703 0.00000 -0.00004 0.00002 -0.00002 1.83701 A22 1.81613 0.00002 0.00025 0.00016 0.00041 1.81654 A23 1.95963 -0.00001 0.00008 -0.00016 -0.00008 1.95955 A24 1.95960 -0.00002 -0.00006 -0.00014 -0.00019 1.95941 A25 1.94761 0.00000 -0.00010 -0.00015 -0.00025 1.94736 A26 1.94704 -0.00001 0.00015 0.00015 0.00031 1.94736 A27 1.83696 0.00003 -0.00010 0.00016 0.00005 1.83701 A28 1.81626 0.00002 0.00008 0.00013 0.00020 1.81647 A29 1.96025 -0.00004 -0.00020 -0.00046 -0.00065 1.95959 A30 1.95913 0.00000 0.00017 0.00015 0.00033 1.95946 A31 1.72164 -0.00001 0.00009 -0.00006 0.00001 1.72165 A32 1.90888 -0.00001 -0.00009 -0.00012 -0.00020 1.90868 A33 1.90844 0.00002 0.00000 0.00019 0.00020 1.90864 A34 1.90825 0.00002 0.00006 0.00016 0.00022 1.90847 A35 1.90921 -0.00002 -0.00031 -0.00013 -0.00044 1.90877 A36 2.07450 0.00000 0.00023 -0.00004 0.00018 2.07469 D1 0.00032 0.00000 -0.00014 -0.00008 -0.00022 0.00010 D2 -3.14125 -0.00001 -0.00011 -0.00009 -0.00019 -3.14144 D3 -3.14114 -0.00001 -0.00017 -0.00022 -0.00039 -3.14153 D4 0.00048 -0.00001 -0.00014 -0.00023 -0.00037 0.00011 D5 0.00011 0.00000 0.00000 0.00000 0.00000 0.00010 D6 -3.14126 0.00000 0.00006 -0.00026 -0.00019 -3.14146 D7 3.14157 0.00000 0.00003 0.00014 0.00017 -3.14145 D8 0.00020 0.00000 0.00010 -0.00012 -0.00002 0.00018 D9 -0.00065 0.00001 0.00020 0.00022 0.00041 -0.00023 D10 3.14094 0.00001 0.00033 0.00006 0.00039 3.14134 D11 3.14092 0.00001 0.00017 0.00023 0.00039 3.14131 D12 -0.00067 0.00001 0.00030 0.00007 0.00037 -0.00030 D13 1.01178 0.00002 0.00000 0.00028 0.00028 1.01206 D14 -1.01166 0.00000 -0.00013 0.00012 -0.00001 -1.01167 D15 -3.14069 -0.00001 -0.00036 -0.00026 -0.00062 -3.14132 D16 -2.12979 0.00002 0.00003 0.00027 0.00030 -2.12949 D17 2.12996 0.00000 -0.00010 0.00011 0.00001 2.12997 D18 0.00092 -0.00002 -0.00033 -0.00027 -0.00060 0.00032 D19 0.00054 -0.00001 -0.00011 -0.00028 -0.00038 0.00016 D20 -3.14093 -0.00001 -0.00015 -0.00034 -0.00049 -3.14142 D21 -3.14105 -0.00001 -0.00025 -0.00011 -0.00036 -3.14141 D22 0.00067 -0.00001 -0.00029 -0.00017 -0.00046 0.00020 D23 2.13007 -0.00002 -0.00006 -0.00004 -0.00010 2.12998 D24 -2.12971 0.00001 0.00010 0.00023 0.00033 -2.12938 D25 0.00006 0.00000 -0.00010 0.00016 0.00006 0.00012 D26 -1.01152 -0.00002 0.00008 -0.00020 -0.00012 -1.01164 D27 1.01188 0.00001 0.00024 0.00007 0.00031 1.01219 D28 -3.14154 0.00000 0.00004 0.00000 0.00004 -3.14150 D29 -0.00011 0.00000 -0.00004 0.00020 0.00016 0.00005 D30 -3.14149 0.00000 0.00006 -0.00011 -0.00005 -3.14155 D31 3.14135 0.00000 0.00000 0.00027 0.00027 -3.14157 D32 -0.00003 0.00000 0.00010 -0.00005 0.00005 0.00002 D33 -0.00021 0.00000 0.00009 -0.00006 0.00003 -0.00018 D34 3.14116 0.00001 0.00003 0.00020 0.00022 3.14138 D35 3.14117 0.00001 0.00000 0.00025 0.00025 3.14141 D36 -0.00065 0.00001 -0.00007 0.00051 0.00044 -0.00021 D37 0.00043 -0.00001 -0.00009 -0.00028 -0.00037 0.00007 D38 -1.99109 -0.00002 -0.00016 -0.00039 -0.00055 -1.99164 D39 1.99288 -0.00003 -0.00040 -0.00039 -0.00079 1.99209 D40 -2.12179 0.00002 -0.00004 -0.00016 -0.00020 -2.12199 D41 2.16987 0.00000 -0.00012 -0.00027 -0.00038 2.16949 D42 -0.12934 -0.00001 -0.00035 -0.00027 -0.00063 -0.12996 D43 2.12218 0.00001 -0.00037 -0.00017 -0.00054 2.12164 D44 0.13066 0.00000 -0.00044 -0.00028 -0.00072 0.12993 D45 -2.16855 -0.00002 -0.00068 -0.00029 -0.00097 -2.16952 D46 -0.00076 0.00001 0.00023 0.00031 0.00055 -0.00022 D47 1.99125 0.00000 0.00020 0.00021 0.00040 1.99165 D48 -1.99261 0.00000 0.00029 0.00017 0.00047 -1.99214 D49 2.12175 0.00000 -0.00007 -0.00002 -0.00009 2.12166 D50 -2.16942 -0.00001 -0.00011 -0.00013 -0.00024 -2.16966 D51 0.12991 -0.00001 -0.00001 -0.00017 -0.00018 0.12973 D52 -2.12195 0.00000 0.00001 -0.00006 -0.00005 -2.12200 D53 -0.12994 -0.00001 -0.00003 -0.00017 -0.00020 -0.13014 D54 2.16939 -0.00001 0.00007 -0.00021 -0.00013 2.16926 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001991 0.001800 NO RMS Displacement 0.000393 0.001200 YES Predicted change in Energy=-2.098467D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.243830 0.140703 -0.063738 2 6 0 -6.850858 0.161777 -0.082932 3 6 0 -6.156526 1.398928 -0.046998 4 6 0 -6.865132 2.597325 0.007338 5 6 0 -8.266958 2.567866 0.026257 6 6 0 -8.949878 1.351003 -0.008841 7 1 0 -8.780899 -0.805575 -0.091079 8 1 0 -6.337166 3.548712 0.034890 9 1 0 -8.823421 3.503494 0.068681 10 1 0 -10.039108 1.337290 0.006401 11 6 0 -4.669457 1.299133 -0.071678 12 1 0 -4.237489 1.850017 -0.932970 13 1 0 -4.213124 1.784982 0.815933 14 6 0 -5.990087 -1.053763 -0.140428 15 1 0 -6.213560 -1.670136 -1.035974 16 1 0 -6.188785 -1.735359 0.712848 17 16 0 -4.318325 -0.443957 -0.141280 18 8 0 -3.659636 -0.849585 1.081013 19 8 0 -3.694258 -0.757078 -1.407971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393264 0.000000 3 C 2.437263 1.419130 0.000000 4 C 2.817952 2.437262 1.393280 0.000000 5 C 2.428941 2.794016 2.413650 1.402264 0.000000 6 C 1.402264 2.413635 2.794024 2.428939 1.395839 7 H 1.088408 2.158910 3.427697 3.906351 3.414382 8 H 3.906357 3.427694 2.158913 1.088414 2.164771 9 H 3.414941 3.883434 3.399251 2.158657 1.089426 10 H 2.158648 3.399228 3.883438 3.414939 2.157597 11 C 3.757415 2.460125 1.490618 2.551967 3.815926 12 H 4.441632 3.225278 2.161280 2.889145 4.203814 13 H 4.441179 3.224964 2.161134 2.889095 4.203578 14 C 2.551860 1.490561 2.460107 3.757390 4.281136 15 H 2.889010 2.161098 3.224977 4.441201 4.827571 16 H 2.888928 2.161188 3.225238 4.441547 4.827832 17 S 3.969563 2.604620 2.604630 3.969598 4.968989 18 O 4.827625 3.544223 3.544387 4.827957 5.832572 19 O 4.828207 3.544594 3.544485 4.827997 5.832825 6 7 8 9 10 6 C 0.000000 7 H 2.164751 0.000000 8 H 3.414396 4.994748 0.000000 9 H 2.157595 4.312239 2.486896 0.000000 10 H 1.089423 2.486858 4.312259 2.484796 0.000000 11 C 4.281196 4.618888 2.802358 4.704713 5.370354 12 H 4.828006 5.329496 2.868965 4.976753 5.899500 13 H 4.827569 5.328998 2.869202 4.976596 5.898971 14 C 3.815833 2.802260 4.618871 5.370298 4.704601 15 H 4.203537 2.869063 5.329014 5.898990 4.976542 16 H 4.203582 2.868772 5.329451 5.899308 4.976468 17 S 4.968975 4.477483 4.477517 5.993525 5.993498 18 O 5.832412 5.253862 5.254384 6.829259 6.828973 19 O 5.832934 5.254567 5.254201 6.829443 6.829637 11 12 13 14 15 11 C 0.000000 12 H 1.109907 0.000000 13 H 1.110020 1.750282 0.000000 14 C 2.699057 3.483054 3.482915 0.000000 15 H 3.482912 4.038185 4.401039 1.109891 0.000000 16 H 3.483099 4.401271 4.038151 1.110015 1.750213 17 S 1.779467 2.428091 2.428064 1.779509 2.428149 18 O 2.639209 3.417293 2.705099 2.639054 3.417231 19 O 2.639071 2.705119 3.417169 2.639227 2.705354 16 17 18 19 16 H 0.000000 17 S 2.428141 0.000000 18 O 2.704946 1.446514 0.000000 19 O 3.417246 1.446379 2.490943 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 1.903615 1.408971 -0.000043 2 6 0 0.698631 0.709545 -0.000154 3 6 0 0.698638 -0.709585 -0.000003 4 6 0 1.903659 -1.408981 -0.000023 5 6 0 3.112260 -0.697906 -0.000003 6 6 0 3.112237 0.697933 0.000096 7 1 0 1.908832 2.497366 -0.000099 8 1 0 1.908882 -2.497382 -0.000074 9 1 0 4.055877 -1.242367 -0.000062 10 1 0 4.055829 1.242429 0.000313 11 6 0 -0.647615 -1.349542 0.000204 12 1 0 -0.781423 -2.019416 -0.874586 13 1 0 -0.781146 -2.018741 0.875696 14 6 0 -0.647552 1.349515 -0.000491 15 1 0 -0.781085 2.018769 -0.875778 16 1 0 -0.781261 2.019410 0.874435 17 16 0 -1.807476 -0.000015 -0.000025 18 8 0 -2.542777 0.000502 1.245662 19 8 0 -2.543240 -0.000443 -1.245281 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274594 0.6758486 0.5999953 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 340.9537624783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Cheletropic\inital_products_chele.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000193 0.000031 -0.000002 Ang= -0.02 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) = -0.101645152737 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9971 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 0.000030978 -0.000018549 -0.000003785 2 6 -0.000007784 -0.000019817 -0.000002866 3 6 0.000034571 0.000027507 -0.000009559 4 6 0.000051895 -0.000029560 -0.000002924 5 6 -0.000038300 0.000000013 0.000002037 6 6 -0.000020121 0.000034127 0.000003412 7 1 -0.000009642 -0.000006675 0.000001216 8 1 -0.000002829 0.000009440 0.000002521 9 1 0.000008532 0.000003162 0.000002302 10 1 -0.000000400 -0.000007577 -0.000004783 11 6 -0.000031874 0.000031768 0.000051488 12 1 -0.000012572 -0.000005735 -0.000012000 13 1 -0.000015787 -0.000020714 -0.000025010 14 6 -0.000015967 -0.000008441 0.000036759 15 1 0.000006054 0.000001094 -0.000021572 16 1 0.000015130 0.000032654 -0.000018398 17 16 -0.000000796 -0.000027403 0.000097751 18 8 -0.000013513 0.000021125 -0.000053482 19 8 0.000022424 -0.000016420 -0.000043108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097751 RMS 0.000025621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057270 RMS 0.000012575 Search for a local minimum. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 DE= -2.63D-07 DEPred=-2.10D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 3.14D-03 DXMaxT set to 2.66D+00 ITU= 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00115 0.00689 0.01159 0.01447 0.02083 Eigenvalues --- 0.02150 0.02154 0.02157 0.02159 0.02169 Eigenvalues --- 0.02637 0.03812 0.04566 0.05769 0.06782 Eigenvalues --- 0.07154 0.07960 0.08531 0.09324 0.09690 Eigenvalues --- 0.11139 0.11782 0.15349 0.15998 0.16007 Eigenvalues --- 0.16014 0.21430 0.21796 0.22006 0.22590 Eigenvalues --- 0.24454 0.26280 0.29249 0.29563 0.31803 Eigenvalues --- 0.33699 0.33718 0.33758 0.33800 0.35593 Eigenvalues --- 0.35764 0.38085 0.38615 0.42025 0.43608 Eigenvalues --- 0.44931 0.47099 0.47212 0.55530 0.74902 Eigenvalues --- 0.94561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-3.03392279D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15659 -0.09895 -0.10255 0.05427 -0.00936 Iteration 1 RMS(Cart)= 0.00021963 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63289 0.00000 0.00001 -0.00006 -0.00004 2.63284 R2 2.64989 0.00003 0.00000 0.00010 0.00010 2.64999 R3 2.05679 0.00001 0.00002 0.00002 0.00004 2.05683 R4 2.68177 0.00001 0.00003 0.00003 0.00006 2.68183 R5 2.81675 -0.00001 0.00004 -0.00008 -0.00004 2.81671 R6 2.63292 -0.00002 -0.00005 -0.00003 -0.00008 2.63284 R7 2.81686 -0.00005 0.00001 -0.00015 -0.00014 2.81672 R8 2.64989 0.00003 0.00000 0.00010 0.00010 2.65000 R9 2.05680 0.00001 0.00001 0.00002 0.00003 2.05683 R10 2.63775 0.00000 -0.00004 0.00002 -0.00003 2.63773 R11 2.05872 0.00000 -0.00001 0.00000 -0.00001 2.05871 R12 2.05871 0.00000 0.00000 0.00000 0.00000 2.05871 R13 2.09742 0.00000 -0.00002 0.00002 -0.00001 2.09741 R14 2.09763 -0.00004 -0.00005 -0.00006 -0.00011 2.09752 R15 3.36270 0.00001 0.00001 0.00004 0.00005 3.36275 R16 2.09739 0.00002 0.00010 0.00002 0.00012 2.09751 R17 2.09762 -0.00004 -0.00014 -0.00005 -0.00020 2.09743 R18 3.36278 -0.00001 0.00000 0.00001 0.00002 3.36280 R19 2.73352 -0.00006 -0.00004 -0.00004 -0.00008 2.73343 R20 2.73326 0.00005 -0.00002 0.00006 0.00004 2.73330 A1 2.08390 0.00000 0.00002 0.00001 0.00003 2.08393 A2 2.10151 0.00001 -0.00001 0.00003 0.00002 2.10153 A3 2.09778 -0.00001 -0.00002 -0.00004 -0.00005 2.09773 A4 2.09671 0.00000 -0.00004 0.00001 -0.00003 2.09668 A5 2.17190 0.00001 0.00002 0.00003 0.00005 2.17196 A6 2.01457 -0.00001 0.00002 -0.00004 -0.00002 2.01455 A7 2.09669 0.00001 0.00001 0.00001 0.00002 2.09671 A8 2.01453 0.00000 0.00000 -0.00001 -0.00001 2.01452 A9 2.17197 -0.00001 -0.00001 0.00000 -0.00001 2.17195 A10 2.08390 0.00000 0.00001 0.00000 0.00001 2.08392 A11 2.10148 0.00001 0.00001 0.00005 0.00006 2.10154 A12 2.09780 -0.00001 -0.00003 -0.00005 -0.00008 2.09772 A13 2.10259 0.00000 0.00000 -0.00002 -0.00002 2.10257 A14 2.08646 -0.00001 -0.00002 -0.00006 -0.00007 2.08638 A15 2.09414 0.00001 0.00002 0.00008 0.00009 2.09423 A16 2.10259 -0.00001 -0.00001 -0.00001 -0.00002 2.10257 A17 2.08645 0.00000 -0.00001 -0.00005 -0.00006 2.08638 A18 2.09415 0.00001 0.00002 0.00007 0.00008 2.09423 A19 1.94753 -0.00001 -0.00006 -0.00011 -0.00017 1.94736 A20 1.94720 0.00000 0.00001 0.00003 0.00004 1.94724 A21 1.83701 0.00002 -0.00001 0.00008 0.00006 1.83708 A22 1.81654 0.00001 0.00010 0.00007 0.00017 1.81671 A23 1.95955 0.00000 -0.00007 -0.00001 -0.00008 1.95947 A24 1.95941 -0.00001 0.00003 -0.00006 -0.00003 1.95937 A25 1.94736 0.00000 0.00003 -0.00008 -0.00005 1.94731 A26 1.94736 0.00000 0.00003 -0.00002 0.00001 1.94737 A27 1.83701 0.00001 -0.00004 0.00008 0.00004 1.83705 A28 1.81647 0.00001 0.00009 0.00010 0.00019 1.81666 A29 1.95959 -0.00001 -0.00015 0.00001 -0.00014 1.95945 A30 1.95946 -0.00001 0.00003 -0.00010 -0.00006 1.95940 A31 1.72165 -0.00002 0.00005 -0.00011 -0.00007 1.72158 A32 1.90868 0.00000 -0.00004 -0.00002 -0.00006 1.90862 A33 1.90864 0.00001 0.00005 0.00001 0.00006 1.90870 A34 1.90847 0.00002 0.00002 0.00017 0.00019 1.90866 A35 1.90877 0.00000 -0.00008 -0.00003 -0.00010 1.90867 A36 2.07469 -0.00001 0.00001 -0.00003 -0.00002 2.07467 D1 0.00010 0.00000 -0.00010 -0.00001 -0.00012 -0.00002 D2 -3.14144 0.00000 -0.00012 -0.00003 -0.00015 3.14159 D3 -3.14153 0.00000 -0.00014 0.00003 -0.00010 3.14155 D4 0.00011 0.00000 -0.00015 0.00002 -0.00014 -0.00002 D5 0.00010 0.00000 -0.00004 -0.00003 -0.00007 0.00003 D6 -3.14146 0.00000 -0.00003 -0.00007 -0.00010 -3.14156 D7 -3.14145 0.00000 -0.00001 -0.00007 -0.00008 -3.14153 D8 0.00018 0.00000 0.00000 -0.00012 -0.00012 0.00006 D9 -0.00023 0.00000 0.00019 0.00004 0.00023 0.00000 D10 3.14134 0.00000 0.00021 0.00004 0.00025 3.14158 D11 3.14131 0.00000 0.00021 0.00005 0.00026 3.14158 D12 -0.00030 0.00000 0.00022 0.00006 0.00028 -0.00002 D13 1.01206 0.00001 0.00002 -0.00010 -0.00007 1.01198 D14 -1.01167 -0.00001 -0.00013 -0.00016 -0.00029 -1.01196 D15 -3.14132 0.00000 -0.00016 -0.00008 -0.00025 -3.14156 D16 -2.12949 0.00001 0.00001 -0.00011 -0.00011 -2.12959 D17 2.12997 -0.00001 -0.00014 -0.00017 -0.00032 2.12965 D18 0.00032 0.00000 -0.00018 -0.00010 -0.00028 0.00004 D19 0.00016 0.00000 -0.00013 -0.00003 -0.00016 0.00000 D20 -3.14142 0.00000 -0.00020 0.00000 -0.00019 3.14158 D21 -3.14141 0.00000 -0.00014 -0.00003 -0.00017 -3.14158 D22 0.00020 0.00000 -0.00021 0.00000 -0.00021 0.00000 D23 2.12998 0.00000 -0.00026 -0.00001 -0.00028 2.12970 D24 -2.12938 0.00000 -0.00017 0.00002 -0.00015 -2.12952 D25 0.00012 0.00000 -0.00014 0.00001 -0.00013 -0.00001 D26 -1.01164 0.00000 -0.00025 -0.00001 -0.00026 -1.01190 D27 1.01219 0.00000 -0.00016 0.00003 -0.00013 1.01206 D28 -3.14150 0.00000 -0.00013 0.00002 -0.00011 3.14157 D29 0.00005 0.00000 -0.00002 -0.00001 -0.00003 0.00002 D30 -3.14155 0.00000 -0.00003 0.00000 -0.00003 -3.14157 D31 -3.14157 0.00000 0.00005 -0.00004 0.00001 -3.14156 D32 0.00002 0.00000 0.00003 -0.00002 0.00001 0.00003 D33 -0.00018 0.00000 0.00010 0.00004 0.00015 -0.00004 D34 3.14138 0.00000 0.00009 0.00009 0.00018 3.14156 D35 3.14141 0.00000 0.00012 0.00002 0.00014 3.14155 D36 -0.00021 0.00000 0.00011 0.00007 0.00018 -0.00004 D37 0.00007 0.00000 0.00003 -0.00006 -0.00004 0.00003 D38 -1.99164 -0.00001 0.00000 -0.00019 -0.00019 -1.99183 D39 1.99209 -0.00001 -0.00002 -0.00015 -0.00017 1.99193 D40 -2.12199 0.00001 0.00015 0.00002 0.00017 -2.12182 D41 2.16949 0.00000 0.00012 -0.00010 0.00002 2.16951 D42 -0.12996 0.00000 0.00010 -0.00006 0.00004 -0.12992 D43 2.12164 0.00001 0.00004 -0.00001 0.00003 2.12167 D44 0.12993 -0.00001 0.00002 -0.00014 -0.00012 0.12981 D45 -2.16952 0.00000 0.00000 -0.00010 -0.00010 -2.16962 D46 -0.00022 0.00000 0.00008 0.00009 0.00017 -0.00004 D47 1.99165 0.00000 0.00006 0.00008 0.00013 1.99179 D48 -1.99214 0.00000 0.00003 0.00014 0.00017 -1.99196 D49 2.12166 0.00000 0.00001 0.00005 0.00006 2.12171 D50 -2.16966 0.00000 -0.00001 0.00003 0.00002 -2.16965 D51 0.12973 0.00000 -0.00004 0.00010 0.00006 0.12979 D52 -2.12200 0.00000 0.00005 0.00012 0.00017 -2.12184 D53 -0.13014 0.00000 0.00002 0.00010 0.00013 -0.13001 D54 2.16926 0.00000 -0.00001 0.00017 0.00017 2.16943 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000847 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-3.785953D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4023 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4191 -DE/DX = 0.0 ! ! R5 R(2,14) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3933 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4906 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4023 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0884 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3958 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0894 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1099 -DE/DX = 0.0 ! ! R14 R(11,13) 1.11 -DE/DX = 0.0 ! ! R15 R(11,17) 1.7795 -DE/DX = 0.0 ! ! R16 R(14,15) 1.1099 -DE/DX = 0.0 ! ! R17 R(14,16) 1.11 -DE/DX = 0.0 ! ! R18 R(14,17) 1.7795 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4465 -DE/DX = -0.0001 ! ! R20 R(17,19) 1.4464 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 119.3987 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.4074 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1939 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1325 -DE/DX = 0.0 ! ! A5 A(1,2,14) 124.441 -DE/DX = 0.0 ! ! A6 A(3,2,14) 115.4265 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1312 -DE/DX = 0.0 ! ! A8 A(2,3,11) 115.4243 -DE/DX = 0.0 ! ! A9 A(4,3,11) 124.4445 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3988 -DE/DX = 0.0 ! ! A11 A(3,4,8) 120.4058 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.1953 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4693 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.5451 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.9856 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4694 -DE/DX = 0.0 ! ! A17 A(1,6,10) 119.5445 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.986 -DE/DX = 0.0 ! ! A19 A(3,11,12) 111.5853 -DE/DX = 0.0 ! ! A20 A(3,11,13) 111.5666 -DE/DX = 0.0 ! ! A21 A(3,11,17) 105.253 -DE/DX = 0.0 ! ! A22 A(12,11,13) 104.0802 -DE/DX = 0.0 ! ! A23 A(12,11,17) 112.2741 -DE/DX = 0.0 ! ! A24 A(13,11,17) 112.2657 -DE/DX = 0.0 ! ! A25 A(2,14,15) 111.5756 -DE/DX = 0.0 ! ! A26 A(2,14,16) 111.5753 -DE/DX = 0.0 ! ! A27 A(2,14,17) 105.2529 -DE/DX = 0.0 ! ! A28 A(15,14,16) 104.0758 -DE/DX = 0.0 ! ! A29 A(15,14,17) 112.2765 -DE/DX = 0.0 ! ! A30 A(16,14,17) 112.269 -DE/DX = 0.0 ! ! A31 A(11,17,14) 98.6432 -DE/DX = 0.0 ! ! A32 A(11,17,18) 109.3591 -DE/DX = 0.0 ! ! A33 A(11,17,19) 109.3571 -DE/DX = 0.0 ! ! A34 A(14,17,18) 109.3472 -DE/DX = 0.0 ! ! A35 A(14,17,19) 109.3645 -DE/DX = 0.0 ! ! A36 A(18,17,19) 118.8708 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0058 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 180.0086 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0036 -DE/DX = 0.0 ! ! D4 D(7,1,2,14) 0.0064 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.006 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.9921 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9918 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0101 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0133 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 179.9853 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) 179.9841 -DE/DX = 0.0 ! ! D12 D(14,2,3,11) -0.0174 -DE/DX = 0.0 ! ! D13 D(1,2,14,15) 57.9866 -DE/DX = 0.0 ! ! D14 D(1,2,14,16) -57.9644 -DE/DX = 0.0 ! ! D15 D(1,2,14,17) -179.9842 -DE/DX = 0.0 ! ! D16 D(3,2,14,15) -122.0107 -DE/DX = 0.0 ! ! D17 D(3,2,14,16) 122.0384 -DE/DX = 0.0 ! ! D18 D(3,2,14,17) 0.0185 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 0.0089 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) 180.0102 -DE/DX = 0.0 ! ! D21 D(11,3,4,5) -179.9895 -DE/DX = 0.0 ! ! D22 D(11,3,4,8) 0.0117 -DE/DX = 0.0 ! ! D23 D(2,3,11,12) 122.0387 -DE/DX = 0.0 ! ! D24 D(2,3,11,13) -122.0042 -DE/DX = 0.0 ! ! D25 D(2,3,11,17) 0.0069 -DE/DX = 0.0 ! ! D26 D(4,3,11,12) -57.9628 -DE/DX = 0.0 ! ! D27 D(4,3,11,13) 57.9943 -DE/DX = 0.0 ! ! D28 D(4,3,11,17) 180.0053 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0028 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -179.9973 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) -179.9984 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.0014 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0104 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.9877 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.9898 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.0121 -DE/DX = 0.0 ! ! D37 D(3,11,17,14) 0.0038 -DE/DX = 0.0 ! ! D38 D(3,11,17,18) -114.1124 -DE/DX = 0.0 ! ! D39 D(3,11,17,19) 114.1385 -DE/DX = 0.0 ! ! D40 D(12,11,17,14) -121.581 -DE/DX = 0.0 ! ! D41 D(12,11,17,18) 124.3027 -DE/DX = 0.0 ! ! D42 D(12,11,17,19) -7.4464 -DE/DX = 0.0 ! ! D43 D(13,11,17,14) 121.5609 -DE/DX = 0.0 ! ! D44 D(13,11,17,18) 7.4447 -DE/DX = 0.0 ! ! D45 D(13,11,17,19) -124.3044 -DE/DX = 0.0 ! ! D46 D(2,14,17,11) -0.0123 -DE/DX = 0.0 ! ! D47 D(2,14,17,18) 114.1132 -DE/DX = 0.0 ! ! D48 D(2,14,17,19) -114.1412 -DE/DX = 0.0 ! ! D49 D(15,14,17,11) 121.5619 -DE/DX = 0.0 ! ! D50 D(15,14,17,18) -124.3126 -DE/DX = 0.0 ! ! D51 D(15,14,17,19) 7.4331 -DE/DX = 0.0 ! ! D52 D(16,14,17,11) -121.5819 -DE/DX = 0.0 ! ! D53 D(16,14,17,18) -7.4563 -DE/DX = 0.0 ! ! D54 D(16,14,17,19) 124.2893 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.243830 0.140703 -0.063738 2 6 0 -6.850858 0.161777 -0.082932 3 6 0 -6.156526 1.398928 -0.046998 4 6 0 -6.865132 2.597325 0.007338 5 6 0 -8.266958 2.567866 0.026257 6 6 0 -8.949878 1.351003 -0.008841 7 1 0 -8.780899 -0.805575 -0.091079 8 1 0 -6.337166 3.548712 0.034890 9 1 0 -8.823421 3.503494 0.068681 10 1 0 -10.039108 1.337290 0.006401 11 6 0 -4.669457 1.299133 -0.071678 12 1 0 -4.237489 1.850017 -0.932970 13 1 0 -4.213124 1.784982 0.815933 14 6 0 -5.990087 -1.053763 -0.140428 15 1 0 -6.213560 -1.670136 -1.035974 16 1 0 -6.188785 -1.735359 0.712848 17 16 0 -4.318325 -0.443957 -0.141280 18 8 0 -3.659636 -0.849585 1.081013 19 8 0 -3.694258 -0.757078 -1.407971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393264 0.000000 3 C 2.437263 1.419130 0.000000 4 C 2.817952 2.437262 1.393280 0.000000 5 C 2.428941 2.794016 2.413650 1.402264 0.000000 6 C 1.402264 2.413635 2.794024 2.428939 1.395839 7 H 1.088408 2.158910 3.427697 3.906351 3.414382 8 H 3.906357 3.427694 2.158913 1.088414 2.164771 9 H 3.414941 3.883434 3.399251 2.158657 1.089426 10 H 2.158648 3.399228 3.883438 3.414939 2.157597 11 C 3.757415 2.460125 1.490618 2.551967 3.815926 12 H 4.441632 3.225278 2.161280 2.889145 4.203814 13 H 4.441179 3.224964 2.161134 2.889095 4.203578 14 C 2.551860 1.490561 2.460107 3.757390 4.281136 15 H 2.889010 2.161098 3.224977 4.441201 4.827571 16 H 2.888928 2.161188 3.225238 4.441547 4.827832 17 S 3.969563 2.604620 2.604630 3.969598 4.968989 18 O 4.827625 3.544223 3.544387 4.827957 5.832572 19 O 4.828207 3.544594 3.544485 4.827997 5.832825 6 7 8 9 10 6 C 0.000000 7 H 2.164751 0.000000 8 H 3.414396 4.994748 0.000000 9 H 2.157595 4.312239 2.486896 0.000000 10 H 1.089423 2.486858 4.312259 2.484796 0.000000 11 C 4.281196 4.618888 2.802358 4.704713 5.370354 12 H 4.828006 5.329496 2.868965 4.976753 5.899500 13 H 4.827569 5.328998 2.869202 4.976596 5.898971 14 C 3.815833 2.802260 4.618871 5.370298 4.704601 15 H 4.203537 2.869063 5.329014 5.898990 4.976542 16 H 4.203582 2.868772 5.329451 5.899308 4.976468 17 S 4.968975 4.477483 4.477517 5.993525 5.993498 18 O 5.832412 5.253862 5.254384 6.829259 6.828973 19 O 5.832934 5.254567 5.254201 6.829443 6.829637 11 12 13 14 15 11 C 0.000000 12 H 1.109907 0.000000 13 H 1.110020 1.750282 0.000000 14 C 2.699057 3.483054 3.482915 0.000000 15 H 3.482912 4.038185 4.401039 1.109891 0.000000 16 H 3.483099 4.401271 4.038151 1.110015 1.750213 17 S 1.779467 2.428091 2.428064 1.779509 2.428149 18 O 2.639209 3.417293 2.705099 2.639054 3.417231 19 O 2.639071 2.705119 3.417169 2.639227 2.705354 16 17 18 19 16 H 0.000000 17 S 2.428141 0.000000 18 O 2.704946 1.446514 0.000000 19 O 3.417246 1.446379 2.490943 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 1.903615 1.408971 -0.000043 2 6 0 0.698631 0.709545 -0.000154 3 6 0 0.698638 -0.709585 -0.000003 4 6 0 1.903659 -1.408981 -0.000023 5 6 0 3.112260 -0.697906 -0.000003 6 6 0 3.112237 0.697933 0.000096 7 1 0 1.908832 2.497366 -0.000099 8 1 0 1.908882 -2.497382 -0.000074 9 1 0 4.055877 -1.242367 -0.000062 10 1 0 4.055829 1.242429 0.000313 11 6 0 -0.647615 -1.349542 0.000204 12 1 0 -0.781423 -2.019416 -0.874586 13 1 0 -0.781146 -2.018741 0.875696 14 6 0 -0.647552 1.349515 -0.000491 15 1 0 -0.781085 2.018769 -0.875778 16 1 0 -0.781261 2.019410 0.874435 17 16 0 -1.807476 -0.000015 -0.000025 18 8 0 -2.542777 0.000502 1.245662 19 8 0 -2.543240 -0.000443 -1.245281 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274594 0.6758486 0.5999953 ********************************************************************** 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 -- -1.17792 -1.11935 -1.04469 -1.03175 -0.99816 Alpha occ. eigenvalues -- -0.91464 -0.89280 -0.79312 -0.76058 -0.72276 Alpha occ. eigenvalues -- -0.64536 -0.59843 -0.59572 -0.59535 -0.55560 Alpha occ. eigenvalues -- -0.54853 -0.53902 -0.53414 -0.52353 -0.52251 Alpha occ. eigenvalues -- -0.48035 -0.47609 -0.45929 -0.43302 -0.42815 Alpha occ. eigenvalues -- -0.42112 -0.40653 -0.37287 -0.36102 Alpha virt. eigenvalues -- -0.00756 -0.00747 0.02410 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10710 0.12246 0.13358 0.13875 0.14560 Alpha virt. eigenvalues -- 0.15939 0.16281 0.16475 0.16961 0.17227 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20945 0.21151 0.21494 0.32223 0.32732 Alpha virt. eigenvalues -- 0.32962 0.34537 0.36206 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17792 -1.11935 -1.04469 -1.03175 -0.99816 1 1 C 1S 0.06681 0.33439 0.00041 0.13757 0.38411 2 1PX -0.03216 -0.01603 0.00036 0.14985 -0.05669 3 1PY -0.02941 -0.13001 -0.00016 -0.04884 -0.00718 4 1PZ 0.00000 0.00000 -0.00267 0.00002 -0.00001 5 2 C 1S 0.19734 0.37294 -0.00050 -0.23080 0.28936 6 1PX -0.06148 0.09873 0.00051 0.17682 0.02744 7 1PY -0.04083 -0.06812 0.00007 0.04605 0.20383 8 1PZ 0.00000 0.00002 -0.01281 0.00005 -0.00003 9 3 C 1S 0.19733 0.37290 -0.00044 -0.23073 -0.28945 10 1PX -0.06148 0.09873 0.00049 0.17682 -0.02741 11 1PY 0.04084 0.06815 -0.00012 -0.04611 0.20378 12 1PZ 0.00000 0.00000 -0.01281 0.00003 -0.00003 13 4 C 1S 0.06679 0.33436 0.00047 0.13765 -0.38410 14 1PX -0.03215 -0.01602 0.00034 0.14982 0.05672 15 1PY 0.02940 0.13000 0.00016 0.04885 -0.00719 16 1PZ 0.00000 0.00000 -0.00267 0.00001 -0.00001 17 5 C 1S 0.03571 0.31609 0.00094 0.35823 -0.15501 18 1PX -0.02235 -0.11104 -0.00011 -0.02774 0.07838 19 1PY 0.00805 0.06032 0.00018 0.07515 0.11345 20 1PZ 0.00000 0.00000 -0.00056 0.00001 0.00000 21 6 C 1S 0.03572 0.31609 0.00092 0.35821 0.15505 22 1PX -0.02235 -0.11105 -0.00010 -0.02772 -0.07838 23 1PY -0.00805 -0.06031 -0.00020 -0.07517 0.11344 24 1PZ 0.00000 -0.00002 -0.00056 -0.00001 -0.00001 25 7 H 1S 0.01993 0.09572 0.00011 0.03823 0.17247 26 8 H 1S 0.01993 0.09570 0.00014 0.03826 -0.17246 27 9 H 1S 0.00704 0.08882 0.00034 0.13348 -0.06550 28 10 H 1S 0.00704 0.08883 0.00033 0.13347 0.06552 29 11 C 1S 0.24859 0.08734 -0.00070 -0.28030 -0.30508 30 1PX -0.03785 0.09858 -0.00012 -0.07438 -0.07719 31 1PY 0.10564 0.02276 -0.00021 -0.06471 0.02095 32 1PZ -0.00003 0.00001 -0.05006 0.00014 -0.00001 33 12 H 1S 0.08549 0.02936 0.02082 -0.09921 -0.13854 34 13 H 1S 0.08548 0.02938 -0.02131 -0.09911 -0.13853 35 14 C 1S 0.24859 0.08737 -0.00081 -0.28037 0.30500 36 1PX -0.03784 0.09860 -0.00011 -0.07440 0.07719 37 1PY -0.10563 -0.02276 0.00018 0.06471 0.02098 38 1PZ 0.00002 0.00002 -0.05006 0.00011 0.00000 39 15 H 1S 0.08549 0.02939 0.02077 -0.09926 0.13853 40 16 H 1S 0.08547 0.02939 -0.02135 -0.09913 0.13851 41 17 S 1S 0.62022 -0.17518 -0.00015 0.05213 -0.00001 42 1PX -0.05319 0.13030 -0.00067 -0.25447 -0.00005 43 1PY 0.00000 0.00000 -0.00020 0.00000 0.12054 44 1PZ -0.00015 0.00014 -0.45512 0.00113 -0.00008 45 1D 0 0.04020 -0.02980 0.00008 0.04991 0.00001 46 1D+1 0.00006 -0.00005 0.09996 -0.00022 0.00001 47 1D-1 0.00004 -0.00002 -0.00001 0.00003 0.00000 48 1D+2 0.01767 -0.00610 0.00005 0.01160 0.00000 49 1D-2 0.00000 0.00000 0.00003 0.00000 0.01981 50 18 O 1S 0.32638 -0.17515 -0.58674 0.25140 -0.00002 51 1PX 0.12027 -0.03549 -0.13606 0.01109 -0.00001 52 1PY -0.00009 0.00004 0.00006 -0.00004 0.02788 53 1PZ -0.20516 0.09346 0.15661 -0.10002 -0.00001 54 19 O 1S 0.32677 -0.17555 0.58764 0.24855 0.00011 55 1PX 0.12046 -0.03562 0.13608 0.01048 0.00001 56 1PY 0.00007 -0.00003 0.00005 0.00003 0.02788 57 1PZ 0.20524 -0.09356 0.15681 0.09928 0.00002 6 7 8 9 10 O O O O O Eigenvalues -- -0.91464 -0.89280 -0.79312 -0.76058 -0.72276 1 1 C 1S 0.29553 -0.16077 0.30736 -0.07736 0.08782 2 1PX 0.13208 0.17525 0.02055 0.32335 0.06186 3 1PY -0.00996 0.02236 0.18921 0.00582 -0.02919 4 1PZ 0.00002 0.00001 -0.00001 0.00004 0.00002 5 2 C 1S -0.05273 -0.22492 -0.20012 -0.24560 -0.06338 6 1PX 0.17182 -0.19155 0.07530 -0.09795 0.11078 7 1PY -0.03521 0.05682 0.31935 -0.15748 -0.09849 8 1PZ 0.00005 -0.00003 -0.00003 -0.00002 0.00005 9 3 C 1S 0.05266 -0.22497 -0.20014 0.24559 -0.06340 10 1PX -0.17187 -0.19149 0.07530 0.09793 0.11079 11 1PY -0.03522 -0.05679 -0.31933 -0.15752 0.09850 12 1PZ 0.00004 0.00002 0.00003 -0.00001 -0.00002 13 4 C 1S -0.29558 -0.16068 0.30737 0.07739 0.08781 14 1PX -0.13202 0.17532 0.02058 -0.32334 0.06186 15 1PY -0.00997 -0.02235 -0.18920 0.00578 0.02919 16 1PZ 0.00001 0.00000 0.00000 0.00000 -0.00001 17 5 C 1S -0.24110 0.32272 -0.09273 -0.28159 -0.06362 18 1PX 0.06920 0.14487 -0.11908 -0.05311 -0.14104 19 1PY 0.16978 0.12242 -0.19276 0.18927 -0.07430 20 1PZ 0.00001 0.00001 -0.00001 0.00002 -0.00001 21 6 C 1S 0.24120 0.32263 -0.09276 0.28160 -0.06362 22 1PX -0.06916 0.14489 -0.11909 0.05311 -0.14104 23 1PY 0.16974 -0.12248 0.19273 0.18929 0.07429 24 1PZ 0.00000 0.00001 -0.00001 0.00002 -0.00001 25 7 H 1S 0.12757 -0.05766 0.25066 -0.02974 0.02041 26 8 H 1S -0.12759 -0.05763 0.25066 0.02978 0.02041 27 9 H 1S -0.12165 0.18159 -0.04468 -0.21184 -0.08173 28 10 H 1S 0.12170 0.18155 -0.04471 0.21185 -0.08173 29 11 C 1S 0.38434 0.24465 0.16192 -0.17553 -0.14977 30 1PX -0.02044 -0.09926 -0.06434 0.20999 -0.18812 31 1PY -0.02815 0.01702 -0.16500 0.04846 0.22172 32 1PZ 0.00002 -0.00001 0.00002 -0.00004 -0.00004 33 12 H 1S 0.17973 0.10674 0.13439 -0.11078 -0.13517 34 13 H 1S 0.17972 0.10671 0.13433 -0.11076 -0.13514 35 14 C 1S -0.38425 0.24478 0.16189 0.17557 -0.14973 36 1PX 0.02040 -0.09925 -0.06430 -0.21000 -0.18812 37 1PY -0.02816 -0.01700 0.16501 0.04848 -0.22170 38 1PZ 0.00003 -0.00002 -0.00005 -0.00006 0.00009 39 15 H 1S -0.17971 0.10680 0.13435 0.11081 -0.13515 40 16 H 1S -0.17967 0.10677 0.13435 0.11078 -0.13511 41 17 S 1S 0.00003 0.12757 0.02471 0.00000 0.39205 42 1PX 0.00004 0.20992 0.00846 0.00001 0.12892 43 1PY -0.20760 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0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.23311 32 1PZ 0.00000 1.25918 33 12 H 1S 0.00000 0.00000 0.77288 34 13 H 1S 0.00000 0.00000 0.00000 0.77286 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 1.14667 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.15817 37 1PY 0.00000 1.23310 38 1PZ 0.00000 0.00000 1.25919 39 15 H 1S 0.00000 0.00000 0.00000 0.77289 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.77285 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.21565 42 1PX 0.00000 0.65770 43 1PY 0.00000 0.00000 0.67441 44 1PZ 0.00000 0.00000 0.00000 0.63878 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.12834 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.09425 47 1D-1 0.00000 0.05866 48 1D+2 0.00000 0.00000 0.01415 49 1D-2 0.00000 0.00000 0.00000 0.07360 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87849 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.72653 52 1PY 0.00000 1.83956 53 1PZ 0.00000 0.00000 1.47967 54 19 O 1S 0.00000 0.00000 0.00000 1.87843 55 1PX 0.00000 0.00000 0.00000 0.00000 1.72633 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.83950 57 1PZ 0.00000 1.47989 Gross orbital populations: 1 1 1 C 1S 1.10633 2 1PX 0.97272 3 1PY 1.07362 4 1PZ 1.01697 5 2 C 1S 1.08286 6 1PX 0.92099 7 1PY 0.94870 8 1PZ 1.00443 9 3 C 1S 1.08288 10 1PX 0.92098 11 1PY 0.94869 12 1PZ 1.00445 13 4 C 1S 1.10634 14 1PX 0.97271 15 1PY 1.07361 16 1PZ 1.01696 17 5 C 1S 1.10574 18 1PX 1.03961 19 1PY 0.99563 20 1PZ 0.99625 21 6 C 1S 1.10574 22 1PX 1.03960 23 1PY 0.99563 24 1PZ 0.99623 25 7 H 1S 0.84248 26 8 H 1S 0.84248 27 9 H 1S 0.84885 28 10 H 1S 0.84885 29 11 C 1S 1.14668 30 1PX 1.15815 31 1PY 1.23311 32 1PZ 1.25918 33 12 H 1S 0.77288 34 13 H 1S 0.77286 35 14 C 1S 1.14667 36 1PX 1.15817 37 1PY 1.23310 38 1PZ 1.25919 39 15 H 1S 0.77289 40 16 H 1S 0.77285 41 17 S 1S 1.21565 42 1PX 0.65770 43 1PY 0.67441 44 1PZ 0.63878 45 1D 0 0.12834 46 1D+1 0.09425 47 1D-1 0.05866 48 1D+2 0.01415 49 1D-2 0.07360 50 18 O 1S 1.87849 51 1PX 1.72653 52 1PY 1.83956 53 1PZ 1.47967 54 19 O 1S 1.87843 55 1PX 1.72633 56 1PY 1.83950 57 1PZ 1.47989 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169637 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956981 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.956995 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169621 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137221 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137210 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.842477 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842477 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848852 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848854 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.797118 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772881 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772856 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.797129 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772888 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772849 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.555544 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924256 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.924152 Mulliken charges: 1 1 C -0.169637 2 C 0.043019 3 C 0.043005 4 C -0.169621 5 C -0.137221 6 C -0.137210 7 H 0.157523 8 H 0.157523 9 H 0.151148 10 H 0.151146 11 C -0.797118 12 H 0.227119 13 H 0.227144 14 C -0.797129 15 H 0.227112 16 H 0.227151 17 S 2.444456 18 O -0.924256 19 O -0.924152 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012114 2 C 0.043019 3 C 0.043005 4 C -0.012099 5 C 0.013927 6 C 0.013936 11 C -0.342854 14 C -0.342867 17 S 2.444456 18 O -0.924256 19 O -0.924152 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5825 Y= -0.0004 Z= -0.0015 Tot= 5.5825 N-N= 3.409537624783D+02 E-N=-6.097497325703D+02 KE=-3.445629305665D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177921 -1.007991 2 O -1.119353 -1.081510 3 O -1.044689 -0.846543 4 O -1.031752 -0.985970 5 O -0.998155 -1.003168 6 O -0.914640 -0.917608 7 O -0.892801 -0.861520 8 O -0.793123 -0.778439 9 O -0.760575 -0.732008 10 O -0.722764 -0.650954 11 O -0.645356 -0.624191 12 O -0.598432 -0.585361 13 O -0.595719 -0.562558 14 O -0.595345 -0.506920 15 O -0.555597 -0.499041 16 O -0.548530 -0.543547 17 O -0.539022 -0.473645 18 O -0.534143 -0.487137 19 O -0.523534 -0.436736 20 O -0.522514 -0.393924 21 O -0.480351 -0.458384 22 O -0.476086 -0.442092 23 O -0.459288 -0.434143 24 O -0.433016 -0.302701 25 O -0.428150 -0.264090 26 O -0.421120 -0.258115 27 O -0.406531 -0.303766 28 O -0.372868 -0.395688 29 O -0.361018 -0.390398 30 V -0.007555 -0.287263 31 V -0.007474 -0.285217 32 V 0.024102 -0.191583 33 V 0.076914 -0.243507 34 V 0.096670 -0.192248 35 V 0.107097 -0.157934 36 V 0.122457 -0.172028 37 V 0.133581 -0.124007 38 V 0.138749 -0.114766 39 V 0.145599 -0.223701 40 V 0.159388 -0.193478 41 V 0.162813 -0.175767 42 V 0.164753 -0.183361 43 V 0.169608 -0.270396 44 V 0.172266 -0.200679 45 V 0.177256 -0.212044 46 V 0.187930 -0.248184 47 V 0.197849 -0.259572 48 V 0.204111 -0.266044 49 V 0.206691 -0.257917 50 V 0.209455 -0.234433 51 V 0.211514 -0.228976 52 V 0.214944 -0.200664 53 V 0.322232 -0.117598 54 V 0.327323 -0.116750 55 V 0.329615 -0.111710 56 V 0.345365 -0.076457 57 V 0.362056 -0.039398 Total kinetic energy from orbitals=-3.445629305665D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RPM6|ZDO|C8H8O2S1|JH6215|15-Dec-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,-8.243830418,0.1407029253,-0.063 7380745|C,-6.8508582395,0.1617773136,-0.0829323232|C,-6.156526028,1.39 89279092,-0.0469979437|C,-6.8651320157,2.5973250454,0.0073376473|C,-8. 2669584643,2.5678661153,0.0262574892|C,-8.9498781595,1.3510032649,-0.0 088406223|H,-8.7808989403,-0.8055747953,-0.0910793891|H,-6.3371655088, 3.5487115948,0.0348895873|H,-8.8234210582,3.5034938191,0.06868107|H,-1 0.0391080068,1.3372904172,0.0064006333|C,-4.6694573386,1.2991330152,-0 .0716783637|H,-4.237488535,1.8500166343,-0.9329703888|H,-4.2131243225, 1.7849824888,0.8159332576|C,-5.9900870646,-1.0537630472,-0.1404278634| H,-6.2135600567,-1.6701355263,-1.0359744378|H,-6.1887845383,-1.7353587 68,0.7128477813|S,-4.3183248794,-0.4439572558,-0.1412796481|O,-3.65963 63858,-0.8495847432,1.0810130602|O,-3.6942581099,-0.7570777971,-1.4079 712815||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1016452|RMSD=9.297e-0 09|RMSF=2.562e-005|Dipole=-1.9151612,1.0731239,0.0663496|PG=C01 [X(C8H 8O2S1)]||@ SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976 Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 17:20:07 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Cheletropic\inital_products_chele.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-8.243830418,0.1407029253,-0.0637380745 C,0,-6.8508582395,0.1617773136,-0.0829323232 C,0,-6.156526028,1.3989279092,-0.0469979437 C,0,-6.8651320157,2.5973250454,0.0073376473 C,0,-8.2669584643,2.5678661153,0.0262574892 C,0,-8.9498781595,1.3510032649,-0.0088406223 H,0,-8.7808989403,-0.8055747953,-0.0910793891 H,0,-6.3371655088,3.5487115948,0.0348895873 H,0,-8.8234210582,3.5034938191,0.06868107 H,0,-10.0391080068,1.3372904172,0.0064006333 C,0,-4.6694573386,1.2991330152,-0.0716783637 H,0,-4.237488535,1.8500166343,-0.9329703888 H,0,-4.2131243225,1.7849824888,0.8159332576 C,0,-5.9900870646,-1.0537630472,-0.1404278634 H,0,-6.2135600567,-1.6701355263,-1.0359744378 H,0,-6.1887845383,-1.735358768,0.7128477813 S,0,-4.3183248794,-0.4439572558,-0.1412796481 O,0,-3.6596363858,-0.8495847432,1.0810130602 O,0,-3.6942581099,-0.7570777971,-1.4079712815 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4023 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4191 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.4906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3933 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.4906 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4023 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0884 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3958 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0894 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.1099 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.11 calculate D2E/DX2 analytically ! ! R15 R(11,17) 1.7795 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.1099 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.11 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.7795 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4465 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.3987 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.4074 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1939 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1325 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 124.441 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 115.4265 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1312 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 115.4243 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 124.4445 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.3988 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 120.4058 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 120.1953 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4693 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.5451 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.9856 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.4694 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 119.5445 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 119.986 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 111.5853 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 111.5666 calculate D2E/DX2 analytically ! ! A21 A(3,11,17) 105.253 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 104.0802 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 112.2741 calculate D2E/DX2 analytically ! ! A24 A(13,11,17) 112.2657 calculate D2E/DX2 analytically ! ! A25 A(2,14,15) 111.5756 calculate D2E/DX2 analytically ! ! A26 A(2,14,16) 111.5753 calculate D2E/DX2 analytically ! ! A27 A(2,14,17) 105.2529 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 104.0758 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 112.2765 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 112.269 calculate D2E/DX2 analytically ! ! A31 A(11,17,14) 98.6432 calculate D2E/DX2 analytically ! ! A32 A(11,17,18) 109.3591 calculate D2E/DX2 analytically ! ! A33 A(11,17,19) 109.3571 calculate D2E/DX2 analytically ! ! A34 A(14,17,18) 109.3472 calculate D2E/DX2 analytically ! ! A35 A(14,17,19) 109.3645 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 118.8708 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0058 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) -179.9914 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9964 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,14) 0.0064 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.006 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.9921 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9918 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0101 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0133 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) 179.9853 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) 179.9841 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,11) -0.0174 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,15) 57.9866 calculate D2E/DX2 analytically ! ! D14 D(1,2,14,16) -57.9644 calculate D2E/DX2 analytically ! ! D15 D(1,2,14,17) -179.9842 calculate D2E/DX2 analytically ! ! D16 D(3,2,14,15) -122.0107 calculate D2E/DX2 analytically ! ! D17 D(3,2,14,16) 122.0384 calculate D2E/DX2 analytically ! ! D18 D(3,2,14,17) 0.0185 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 0.0089 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) -179.9898 calculate D2E/DX2 analytically ! ! D21 D(11,3,4,5) -179.9895 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,8) 0.0117 calculate D2E/DX2 analytically ! ! D23 D(2,3,11,12) 122.0387 calculate D2E/DX2 analytically ! ! D24 D(2,3,11,13) -122.0042 calculate D2E/DX2 analytically ! ! D25 D(2,3,11,17) 0.0069 calculate D2E/DX2 analytically ! ! D26 D(4,3,11,12) -57.9628 calculate D2E/DX2 analytically ! ! D27 D(4,3,11,13) 57.9943 calculate D2E/DX2 analytically ! ! D28 D(4,3,11,17) -179.9947 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0028 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -179.9973 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) -179.9984 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) 0.0014 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0104 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.9877 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.9898 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.0121 calculate D2E/DX2 analytically ! ! D37 D(3,11,17,14) 0.0038 calculate D2E/DX2 analytically ! ! D38 D(3,11,17,18) -114.1124 calculate D2E/DX2 analytically ! ! D39 D(3,11,17,19) 114.1385 calculate D2E/DX2 analytically ! ! D40 D(12,11,17,14) -121.581 calculate D2E/DX2 analytically ! ! D41 D(12,11,17,18) 124.3027 calculate D2E/DX2 analytically ! ! D42 D(12,11,17,19) -7.4464 calculate D2E/DX2 analytically ! ! D43 D(13,11,17,14) 121.5609 calculate D2E/DX2 analytically ! ! D44 D(13,11,17,18) 7.4447 calculate D2E/DX2 analytically ! ! D45 D(13,11,17,19) -124.3044 calculate D2E/DX2 analytically ! ! D46 D(2,14,17,11) -0.0123 calculate D2E/DX2 analytically ! ! D47 D(2,14,17,18) 114.1132 calculate D2E/DX2 analytically ! ! D48 D(2,14,17,19) -114.1412 calculate D2E/DX2 analytically ! ! D49 D(15,14,17,11) 121.5619 calculate D2E/DX2 analytically ! ! D50 D(15,14,17,18) -124.3126 calculate D2E/DX2 analytically ! ! D51 D(15,14,17,19) 7.4331 calculate D2E/DX2 analytically ! ! D52 D(16,14,17,11) -121.5819 calculate D2E/DX2 analytically ! ! D53 D(16,14,17,18) -7.4563 calculate D2E/DX2 analytically ! ! D54 D(16,14,17,19) 124.2893 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 -8.243830 0.140703 -0.063738 2 6 0 -6.850858 0.161777 -0.082932 3 6 0 -6.156526 1.398928 -0.046998 4 6 0 -6.865132 2.597325 0.007338 5 6 0 -8.266958 2.567866 0.026257 6 6 0 -8.949878 1.351003 -0.008841 7 1 0 -8.780899 -0.805575 -0.091079 8 1 0 -6.337166 3.548712 0.034890 9 1 0 -8.823421 3.503494 0.068681 10 1 0 -10.039108 1.337290 0.006401 11 6 0 -4.669457 1.299133 -0.071678 12 1 0 -4.237489 1.850017 -0.932970 13 1 0 -4.213124 1.784982 0.815933 14 6 0 -5.990087 -1.053763 -0.140428 15 1 0 -6.213560 -1.670136 -1.035974 16 1 0 -6.188785 -1.735359 0.712848 17 16 0 -4.318325 -0.443957 -0.141280 18 8 0 -3.659636 -0.849585 1.081013 19 8 0 -3.694258 -0.757078 -1.407971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393264 0.000000 3 C 2.437263 1.419130 0.000000 4 C 2.817952 2.437262 1.393280 0.000000 5 C 2.428941 2.794016 2.413650 1.402264 0.000000 6 C 1.402264 2.413635 2.794024 2.428939 1.395839 7 H 1.088408 2.158910 3.427697 3.906351 3.414382 8 H 3.906357 3.427694 2.158913 1.088414 2.164771 9 H 3.414941 3.883434 3.399251 2.158657 1.089426 10 H 2.158648 3.399228 3.883438 3.414939 2.157597 11 C 3.757415 2.460125 1.490618 2.551967 3.815926 12 H 4.441632 3.225278 2.161280 2.889145 4.203814 13 H 4.441179 3.224964 2.161134 2.889095 4.203578 14 C 2.551860 1.490561 2.460107 3.757390 4.281136 15 H 2.889010 2.161098 3.224977 4.441201 4.827571 16 H 2.888928 2.161188 3.225238 4.441547 4.827832 17 S 3.969563 2.604620 2.604630 3.969598 4.968989 18 O 4.827625 3.544223 3.544387 4.827957 5.832572 19 O 4.828207 3.544594 3.544485 4.827997 5.832825 6 7 8 9 10 6 C 0.000000 7 H 2.164751 0.000000 8 H 3.414396 4.994748 0.000000 9 H 2.157595 4.312239 2.486896 0.000000 10 H 1.089423 2.486858 4.312259 2.484796 0.000000 11 C 4.281196 4.618888 2.802358 4.704713 5.370354 12 H 4.828006 5.329496 2.868965 4.976753 5.899500 13 H 4.827569 5.328998 2.869202 4.976596 5.898971 14 C 3.815833 2.802260 4.618871 5.370298 4.704601 15 H 4.203537 2.869063 5.329014 5.898990 4.976542 16 H 4.203582 2.868772 5.329451 5.899308 4.976468 17 S 4.968975 4.477483 4.477517 5.993525 5.993498 18 O 5.832412 5.253862 5.254384 6.829259 6.828973 19 O 5.832934 5.254567 5.254201 6.829443 6.829637 11 12 13 14 15 11 C 0.000000 12 H 1.109907 0.000000 13 H 1.110020 1.750282 0.000000 14 C 2.699057 3.483054 3.482915 0.000000 15 H 3.482912 4.038185 4.401039 1.109891 0.000000 16 H 3.483099 4.401271 4.038151 1.110015 1.750213 17 S 1.779467 2.428091 2.428064 1.779509 2.428149 18 O 2.639209 3.417293 2.705099 2.639054 3.417231 19 O 2.639071 2.705119 3.417169 2.639227 2.705354 16 17 18 19 16 H 0.000000 17 S 2.428141 0.000000 18 O 2.704946 1.446514 0.000000 19 O 3.417246 1.446379 2.490943 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 1.903615 1.408971 -0.000043 2 6 0 0.698631 0.709545 -0.000154 3 6 0 0.698638 -0.709585 -0.000003 4 6 0 1.903659 -1.408981 -0.000023 5 6 0 3.112260 -0.697906 -0.000003 6 6 0 3.112237 0.697933 0.000096 7 1 0 1.908832 2.497366 -0.000099 8 1 0 1.908882 -2.497382 -0.000074 9 1 0 4.055877 -1.242367 -0.000062 10 1 0 4.055829 1.242429 0.000313 11 6 0 -0.647615 -1.349542 0.000204 12 1 0 -0.781423 -2.019416 -0.874586 13 1 0 -0.781146 -2.018741 0.875696 14 6 0 -0.647552 1.349515 -0.000491 15 1 0 -0.781085 2.018769 -0.875778 16 1 0 -0.781261 2.019410 0.874435 17 16 0 -1.807476 -0.000015 -0.000025 18 8 0 -2.542777 0.000502 1.245662 19 8 0 -2.543240 -0.000443 -1.245281 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274594 0.6758486 0.5999953 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.597310601395 2.662569150957 -0.000080455886 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 1.320220565153 1.340844888630 -0.000290813677 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.320234716948 -1.340922235541 -0.000005690437 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 3.597394960072 -2.662588319912 -0.000043286436 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 5.881319439405 -1.318851737852 -0.000004839488 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.881276364257 1.318901602930 0.000181796741 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 3.607169530400 4.719338295697 -0.000187094257 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 3.607263499677 -4.719368217117 -0.000140202695 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 7.664496728681 -2.347732471507 -0.000117371127 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 7.664406244384 2.347851268101 0.000592197878 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 C11 Shell 11 SP 6 bf 29 - 32 -1.223814668596 -2.550264837803 0.000385727173 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 -1.476675493854 -3.816143949530 -1.652727698219 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 -1.476152413624 -3.814867611737 1.654825616899 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 -1.223696761205 2.550213734136 -0.000927964335 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -1.476036072644 3.814919797050 -1.654980984905 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -1.476370031305 3.816131245177 1.652442833722 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 -3.415634391987 -0.000027544356 -0.000047132513 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 -4.805151372999 0.000949540603 2.353960251496 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -4.806026505063 -0.000837180568 -2.353240253873 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9537624783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Cheletropic\inital_products_chele.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) = -0.101645152740 A.U. after 2 cycles NFock= 1 Conv=0.33D-08 -V/T= 0.9971 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=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 47 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=1.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 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 -- -1.17792 -1.11935 -1.04469 -1.03175 -0.99816 Alpha occ. eigenvalues -- -0.91464 -0.89280 -0.79312 -0.76058 -0.72276 Alpha occ. eigenvalues -- -0.64536 -0.59843 -0.59572 -0.59535 -0.55560 Alpha occ. eigenvalues -- -0.54853 -0.53902 -0.53414 -0.52353 -0.52251 Alpha occ. eigenvalues -- -0.48035 -0.47609 -0.45929 -0.43302 -0.42815 Alpha occ. eigenvalues -- -0.42112 -0.40653 -0.37287 -0.36102 Alpha virt. eigenvalues -- -0.00756 -0.00747 0.02410 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10710 0.12246 0.13358 0.13875 0.14560 Alpha virt. eigenvalues -- 0.15939 0.16281 0.16475 0.16961 0.17227 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20945 0.21151 0.21494 0.32223 0.32732 Alpha virt. eigenvalues -- 0.32962 0.34537 0.36206 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17792 -1.11935 -1.04469 -1.03175 -0.99816 1 1 C 1S 0.06681 0.33439 0.00041 0.13757 0.38411 2 1PX -0.03216 -0.01603 0.00036 0.14985 -0.05669 3 1PY -0.02941 -0.13001 -0.00016 -0.04884 -0.00718 4 1PZ 0.00000 0.00000 -0.00267 0.00002 -0.00001 5 2 C 1S 0.19734 0.37294 -0.00050 -0.23080 0.28936 6 1PX -0.06148 0.09873 0.00051 0.17682 0.02744 7 1PY -0.04083 -0.06812 0.00007 0.04605 0.20383 8 1PZ 0.00000 0.00002 -0.01281 0.00005 -0.00003 9 3 C 1S 0.19733 0.37290 -0.00044 -0.23073 -0.28945 10 1PX -0.06148 0.09873 0.00049 0.17682 -0.02741 11 1PY 0.04084 0.06815 -0.00012 -0.04611 0.20378 12 1PZ 0.00000 0.00000 -0.01281 0.00003 -0.00003 13 4 C 1S 0.06679 0.33436 0.00047 0.13765 -0.38410 14 1PX -0.03215 -0.01602 0.00034 0.14982 0.05672 15 1PY 0.02940 0.13000 0.00016 0.04885 -0.00719 16 1PZ 0.00000 0.00000 -0.00267 0.00001 -0.00001 17 5 C 1S 0.03571 0.31609 0.00094 0.35823 -0.15501 18 1PX -0.02235 -0.11104 -0.00011 -0.02774 0.07838 19 1PY 0.00805 0.06032 0.00018 0.07515 0.11345 20 1PZ 0.00000 0.00000 -0.00056 0.00001 0.00000 21 6 C 1S 0.03572 0.31609 0.00092 0.35821 0.15505 22 1PX -0.02235 -0.11105 -0.00010 -0.02772 -0.07838 23 1PY -0.00805 -0.06031 -0.00020 -0.07517 0.11344 24 1PZ 0.00000 -0.00002 -0.00056 -0.00001 -0.00001 25 7 H 1S 0.01993 0.09572 0.00011 0.03823 0.17247 26 8 H 1S 0.01993 0.09570 0.00014 0.03826 -0.17246 27 9 H 1S 0.00704 0.08882 0.00034 0.13348 -0.06550 28 10 H 1S 0.00704 0.08883 0.00033 0.13347 0.06552 29 11 C 1S 0.24859 0.08734 -0.00070 -0.28030 -0.30508 30 1PX -0.03785 0.09858 -0.00012 -0.07438 -0.07719 31 1PY 0.10564 0.02276 -0.00021 -0.06471 0.02095 32 1PZ -0.00003 0.00001 -0.05006 0.00014 -0.00001 33 12 H 1S 0.08549 0.02936 0.02082 -0.09921 -0.13854 34 13 H 1S 0.08548 0.02938 -0.02131 -0.09911 -0.13853 35 14 C 1S 0.24859 0.08737 -0.00081 -0.28037 0.30500 36 1PX -0.03784 0.09860 -0.00011 -0.07440 0.07719 37 1PY -0.10563 -0.02276 0.00018 0.06471 0.02098 38 1PZ 0.00002 0.00002 -0.05006 0.00011 0.00000 39 15 H 1S 0.08549 0.02939 0.02077 -0.09926 0.13853 40 16 H 1S 0.08547 0.02939 -0.02135 -0.09913 0.13851 41 17 S 1S 0.62022 -0.17518 -0.00015 0.05213 -0.00001 42 1PX -0.05319 0.13030 -0.00067 -0.25447 -0.00005 43 1PY 0.00000 0.00000 -0.00020 0.00000 0.12054 44 1PZ -0.00015 0.00014 -0.45512 0.00113 -0.00008 45 1D 0 0.04020 -0.02980 0.00008 0.04991 0.00001 46 1D+1 0.00006 -0.00005 0.09996 -0.00022 0.00001 47 1D-1 0.00004 -0.00002 -0.00001 0.00003 0.00000 48 1D+2 0.01767 -0.00610 0.00005 0.01160 0.00000 49 1D-2 0.00000 0.00000 0.00003 0.00000 0.01981 50 18 O 1S 0.32638 -0.17515 -0.58674 0.25140 -0.00002 51 1PX 0.12027 -0.03549 -0.13606 0.01109 -0.00001 52 1PY -0.00009 0.00004 0.00006 -0.00004 0.02788 53 1PZ -0.20516 0.09346 0.15661 -0.10002 -0.00001 54 19 O 1S 0.32677 -0.17555 0.58764 0.24855 0.00011 55 1PX 0.12046 -0.03562 0.13608 0.01048 0.00001 56 1PY 0.00007 -0.00003 0.00005 0.00003 0.02788 57 1PZ 0.20524 -0.09356 0.15681 0.09928 0.00002 6 7 8 9 10 O O O O O Eigenvalues -- -0.91464 -0.89280 -0.79312 -0.76058 -0.72276 1 1 C 1S 0.29553 -0.16077 0.30736 -0.07736 0.08782 2 1PX 0.13208 0.17525 0.02055 0.32335 0.06186 3 1PY -0.00996 0.02236 0.18921 0.00582 -0.02919 4 1PZ 0.00002 0.00001 -0.00001 0.00004 0.00002 5 2 C 1S -0.05273 -0.22492 -0.20012 -0.24560 -0.06338 6 1PX 0.17182 -0.19155 0.07530 -0.09795 0.11078 7 1PY -0.03521 0.05682 0.31935 -0.15748 -0.09849 8 1PZ 0.00005 -0.00003 -0.00003 -0.00002 0.00005 9 3 C 1S 0.05266 -0.22497 -0.20014 0.24559 -0.06340 10 1PX -0.17187 -0.19149 0.07530 0.09793 0.11079 11 1PY -0.03522 -0.05679 -0.31933 -0.15752 0.09850 12 1PZ 0.00004 0.00002 0.00003 -0.00001 -0.00002 13 4 C 1S -0.29558 -0.16068 0.30737 0.07739 0.08781 14 1PX -0.13202 0.17532 0.02058 -0.32334 0.06186 15 1PY -0.00997 -0.02235 -0.18920 0.00578 0.02919 16 1PZ 0.00001 0.00000 0.00000 0.00000 -0.00001 17 5 C 1S -0.24110 0.32272 -0.09273 -0.28159 -0.06362 18 1PX 0.06920 0.14487 -0.11908 -0.05311 -0.14104 19 1PY 0.16978 0.12242 -0.19276 0.18927 -0.07430 20 1PZ 0.00001 0.00001 -0.00001 0.00002 -0.00001 21 6 C 1S 0.24120 0.32263 -0.09276 0.28160 -0.06362 22 1PX -0.06916 0.14489 -0.11909 0.05311 -0.14104 23 1PY 0.16974 -0.12248 0.19273 0.18929 0.07429 24 1PZ 0.00000 0.00001 -0.00001 0.00002 -0.00001 25 7 H 1S 0.12757 -0.05766 0.25066 -0.02974 0.02041 26 8 H 1S -0.12759 -0.05763 0.25066 0.02978 0.02041 27 9 H 1S -0.12164 0.18159 -0.04468 -0.21184 -0.08173 28 10 H 1S 0.12170 0.18155 -0.04471 0.21185 -0.08173 29 11 C 1S 0.38434 0.24465 0.16192 -0.17553 -0.14977 30 1PX -0.02044 -0.09926 -0.06434 0.20999 -0.18812 31 1PY -0.02815 0.01702 -0.16500 0.04846 0.22172 32 1PZ 0.00002 -0.00001 0.00002 -0.00004 -0.00004 33 12 H 1S 0.17973 0.10674 0.13439 -0.11078 -0.13517 34 13 H 1S 0.17972 0.10671 0.13433 -0.11076 -0.13514 35 14 C 1S -0.38425 0.24478 0.16189 0.17557 -0.14973 36 1PX 0.02040 -0.09925 -0.06430 -0.21000 -0.18812 37 1PY -0.02816 -0.01700 0.16501 0.04848 -0.22170 38 1PZ 0.00003 -0.00002 -0.00005 -0.00006 0.00009 39 15 H 1S -0.17971 0.10680 0.13435 0.11081 -0.13515 40 16 H 1S -0.17967 0.10677 0.13435 0.11078 -0.13511 41 17 S 1S 0.00003 0.12757 0.02471 0.00000 0.39205 42 1PX 0.00004 0.20992 0.00846 0.00001 0.12892 43 1PY -0.20760 0.00002 -0.00003 0.21007 0.00000 44 1PZ 0.00009 -0.00008 -0.00001 -0.00008 -0.00003 45 1D 0 -0.00001 -0.04122 -0.00724 0.00000 -0.01806 46 1D+1 0.00000 -0.00001 0.00000 -0.00001 -0.00001 47 1D-1 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 48 1D+2 -0.00001 -0.02025 -0.01689 0.00000 -0.00974 49 1D-2 -0.03248 0.00001 0.00000 0.02235 0.00000 50 18 O 1S -0.00002 -0.22339 -0.05093 -0.00002 -0.38921 51 1PX 0.00001 0.03443 0.00709 0.00001 0.13474 52 1PY -0.05630 0.00002 -0.00001 0.08293 -0.00006 53 1PZ 0.00002 0.03049 -0.00385 -0.00003 -0.16290 54 19 O 1S -0.00008 -0.22328 -0.05094 0.00000 -0.38921 55 1PX 0.00000 0.03446 0.00710 0.00000 0.13485 56 1PY -0.05631 -0.00001 -0.00001 0.08296 0.00006 57 1PZ 0.00001 -0.03048 0.00385 -0.00003 0.16289 11 12 13 14 15 O O O O O Eigenvalues -- -0.64536 -0.59843 -0.59572 -0.59535 -0.55560 1 1 C 1S 0.07112 -0.18957 -0.00075 0.02927 -0.02308 2 1PX 0.06018 0.00744 -0.00257 0.33087 0.04591 3 1PY 0.29970 -0.21584 -0.00015 -0.06112 0.37264 4 1PZ 0.00002 -0.00035 0.14017 0.00112 -0.00008 5 2 C 1S 0.06703 0.18963 0.00119 -0.09019 -0.10918 6 1PX -0.20887 -0.16455 0.00063 -0.14158 -0.15252 7 1PY -0.02672 0.08521 0.00170 -0.17976 -0.01109 8 1PZ 0.00002 -0.00078 0.27424 0.00211 -0.00014 9 3 C 1S 0.06702 -0.18958 0.00016 -0.09033 0.10919 10 1PX -0.20887 0.16465 0.00152 -0.14146 0.15254 11 1PY 0.02672 0.08508 -0.00117 0.17983 -0.01105 12 1PZ 0.00000 -0.00078 0.27425 0.00211 0.00012 13 4 C 1S 0.07111 0.18955 0.00028 0.02940 0.02307 14 1PX 0.06020 -0.00765 -0.00254 0.33087 -0.04592 15 1PY -0.29970 -0.21588 -0.00103 0.06098 0.37264 16 1PZ -0.00001 -0.00039 0.14017 0.00107 0.00008 17 5 C 1S 0.02047 -0.19510 -0.00052 -0.00066 0.05036 18 1PX 0.23824 -0.16046 0.00195 -0.31855 -0.12786 19 1PY -0.24110 0.10139 0.00150 -0.15399 0.00230 20 1PZ -0.00001 -0.00019 0.08120 0.00061 0.00003 21 6 C 1S 0.02046 0.19510 0.00054 -0.00053 -0.05037 22 1PX 0.23823 0.16067 0.00284 -0.31843 0.12788 23 1PY 0.24110 0.10129 -0.00096 0.15404 0.00233 24 1PZ 0.00005 -0.00015 0.08120 0.00060 0.00000 25 7 H 1S 0.22664 -0.24508 -0.00049 -0.02693 0.25630 26 8 H 1S 0.22664 0.24509 0.00085 -0.02677 -0.25630 27 9 H 1S 0.22354 -0.22914 0.00037 -0.13621 -0.05313 28 10 H 1S 0.22353 0.22923 0.00164 -0.13605 0.05315 29 11 C 1S -0.09138 -0.03118 -0.00054 0.05938 -0.02786 30 1PX 0.15540 -0.31261 -0.00016 -0.07529 -0.16514 31 1PY 0.23933 -0.08012 -0.00108 0.12267 0.22412 32 1PZ -0.00002 -0.00120 0.45638 0.00353 0.00052 33 12 H 1S -0.14230 0.04399 -0.22753 -0.01407 -0.09006 34 13 H 1S -0.14220 0.04272 0.22803 -0.01051 -0.08943 35 14 C 1S -0.09139 0.03113 -0.00034 0.05941 0.02784 36 1PX 0.15539 0.31265 0.00134 -0.07510 0.16512 37 1PY -0.23935 -0.08007 0.00086 -0.12274 0.22411 38 1PZ 0.00016 -0.00112 0.45631 0.00347 -0.00053 39 15 H 1S -0.14230 -0.04277 -0.22775 -0.01404 0.08999 40 16 H 1S -0.14223 -0.04395 0.22773 -0.01061 0.08950 41 17 S 1S -0.00403 0.00003 0.00074 -0.09696 0.00000 42 1PX 0.05860 -0.00007 -0.00172 0.22271 0.00000 43 1PY 0.00000 -0.22143 -0.00047 -0.00006 -0.34355 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0.000000 0.848854 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.797118 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772881 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772856 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.797129 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772888 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772849 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.555544 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924256 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.924152 Mulliken charges: 1 1 C -0.169638 2 C 0.043019 3 C 0.043004 4 C -0.169621 5 C -0.137221 6 C -0.137210 7 H 0.157523 8 H 0.157523 9 H 0.151148 10 H 0.151146 11 C -0.797118 12 H 0.227119 13 H 0.227144 14 C -0.797129 15 H 0.227112 16 H 0.227151 17 S 2.444456 18 O -0.924256 19 O -0.924152 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012114 2 C 0.043019 3 C 0.043004 4 C -0.012098 5 C 0.013926 6 C 0.013936 11 C -0.342854 14 C -0.342867 17 S 2.444456 18 O -0.924256 19 O -0.924152 APT charges: 1 1 C -0.190048 2 C 0.135110 3 C 0.135078 4 C -0.190009 5 C -0.187396 6 C -0.187354 7 H 0.187805 8 H 0.187804 9 H 0.190321 10 H 0.190318 11 C -1.152590 12 H 0.271854 13 H 0.271850 14 C -1.152608 15 H 0.271832 16 H 0.271870 17 S 3.461483 18 O -1.257608 19 O -1.257628 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.002242 2 C 0.135110 3 C 0.135078 4 C -0.002205 5 C 0.002925 6 C 0.002964 11 C -0.608886 14 C -0.608906 17 S 3.461483 18 O -1.257608 19 O -1.257628 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5825 Y= -0.0004 Z= -0.0015 Tot= 5.5825 N-N= 3.409537624783D+02 E-N=-6.097497325638D+02 KE=-3.445629305833D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177921 -1.007991 2 O -1.119353 -1.081510 3 O -1.044689 -0.846543 4 O -1.031752 -0.985970 5 O -0.998155 -1.003168 6 O -0.914640 -0.917608 7 O -0.892801 -0.861520 8 O -0.793123 -0.778439 9 O -0.760575 -0.732008 10 O -0.722764 -0.650954 11 O -0.645356 -0.624191 12 O -0.598432 -0.585361 13 O -0.595719 -0.562558 14 O -0.595345 -0.506920 15 O -0.555597 -0.499041 16 O -0.548530 -0.543547 17 O -0.539022 -0.473645 18 O -0.534143 -0.487137 19 O -0.523534 -0.436736 20 O -0.522514 -0.393924 21 O -0.480351 -0.458384 22 O -0.476086 -0.442092 23 O -0.459288 -0.434143 24 O -0.433016 -0.302701 25 O -0.428150 -0.264090 26 O -0.421120 -0.258115 27 O -0.406531 -0.303766 28 O -0.372868 -0.395688 29 O -0.361018 -0.390398 30 V -0.007555 -0.287263 31 V -0.007474 -0.285217 32 V 0.024102 -0.191583 33 V 0.076914 -0.243507 34 V 0.096670 -0.192248 35 V 0.107097 -0.157934 36 V 0.122457 -0.172028 37 V 0.133581 -0.124007 38 V 0.138749 -0.114766 39 V 0.145599 -0.223701 40 V 0.159388 -0.193478 41 V 0.162813 -0.175767 42 V 0.164753 -0.183361 43 V 0.169608 -0.270396 44 V 0.172266 -0.200679 45 V 0.177256 -0.212044 46 V 0.187930 -0.248184 47 V 0.197849 -0.259572 48 V 0.204111 -0.266044 49 V 0.206691 -0.257917 50 V 0.209455 -0.234433 51 V 0.211514 -0.228976 52 V 0.214944 -0.200664 53 V 0.322232 -0.117598 54 V 0.327323 -0.116750 55 V 0.329615 -0.111710 56 V 0.345365 -0.076457 57 V 0.362056 -0.039398 Total kinetic energy from orbitals=-3.445629305833D+01 Exact polarizability: 112.844 0.000 89.455 0.003 0.004 42.432 Approx polarizability: 83.512 0.000 79.044 0.004 0.004 32.956 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 --- -1.8009 -0.8612 -0.0667 -0.0093 0.4804 1.7314 Low frequencies --- 51.6316 127.8831 230.4091 Diagonal vibrational polarizability: 47.8220095 41.0201254 108.5755472 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 -- 51.6316 127.8831 230.4091 Red. masses -- 5.0486 3.8467 3.5035 Frc consts -- 0.0079 0.0371 0.1096 IR Inten -- 7.7708 0.0000 12.2153 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 2 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 3 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 4 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 5 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 6 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 7 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 8 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 9 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 10 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 11 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 12 1 0.01 0.14 -0.33 0.07 0.13 -0.23 0.15 0.13 -0.19 13 1 -0.01 -0.14 -0.33 -0.07 -0.13 -0.23 -0.15 -0.13 -0.19 14 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 15 1 0.01 -0.14 -0.33 -0.07 0.13 0.23 0.15 -0.13 -0.19 16 1 -0.01 0.14 -0.33 0.07 -0.13 0.23 -0.15 0.13 -0.19 17 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 18 8 0.23 0.00 0.13 0.00 -0.18 0.00 0.08 0.00 -0.01 19 8 -0.23 0.00 0.13 0.00 0.18 0.00 -0.08 0.00 -0.01 4 5 6 A A A Frequencies -- 263.4719 298.7310 299.2809 Red. masses -- 3.2576 10.8268 5.8765 Frc consts -- 0.1332 0.5693 0.3101 IR Inten -- 0.0001 13.1286 20.9322 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.21 -0.03 0.00 0.16 0.04 0.00 2 6 0.00 0.00 -0.03 0.17 -0.01 0.00 0.03 0.25 0.00 3 6 0.00 0.00 0.03 0.17 0.01 0.00 -0.03 0.25 0.00 4 6 0.00 0.00 -0.02 0.21 0.03 0.00 -0.16 0.04 0.00 5 6 0.00 0.00 -0.04 0.24 0.00 0.00 -0.07 -0.16 0.00 6 6 0.00 0.00 0.04 0.24 0.00 0.00 0.07 -0.16 0.00 7 1 0.00 0.00 0.03 0.21 -0.03 0.00 0.37 0.04 0.00 8 1 0.00 0.00 -0.03 0.21 0.03 0.00 -0.38 0.04 0.00 9 1 0.00 0.00 -0.09 0.22 -0.02 0.00 -0.14 -0.28 0.00 10 1 0.00 0.00 0.09 0.22 0.02 0.00 0.14 -0.28 0.00 11 6 0.00 0.00 0.18 0.08 0.12 0.00 0.05 0.16 0.00 12 1 -0.03 -0.24 0.38 0.10 0.11 0.00 0.10 0.13 0.00 13 1 0.03 0.24 0.38 0.10 0.11 0.00 0.10 0.13 0.00 14 6 0.00 0.00 -0.18 0.08 -0.12 0.00 -0.05 0.16 0.00 15 1 0.03 -0.24 -0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 16 1 -0.03 0.24 -0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 17 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 18 8 0.00 -0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 19 8 0.00 0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 7 8 9 A A A Frequencies -- 325.0043 404.0194 450.0361 Red. masses -- 2.6816 2.5572 6.7352 Frc consts -- 0.1669 0.2459 0.8037 IR Inten -- 7.9662 14.2716 151.1755 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.20 0.02 -0.18 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.05 0.05 0.05 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.05 -0.05 0.05 0.00 7 1 0.00 0.00 -0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 8 1 0.00 0.00 -0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 9 1 0.00 0.00 0.04 0.00 0.00 0.11 0.11 0.15 0.00 10 1 0.00 0.00 0.04 0.00 0.00 0.11 -0.11 0.15 0.00 11 6 0.00 0.00 0.11 0.00 0.00 0.00 -0.09 0.13 0.00 12 1 0.01 -0.30 0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 13 1 -0.01 0.30 0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 14 6 0.00 0.00 0.11 0.00 0.00 0.00 0.09 0.13 0.00 15 1 0.01 0.30 0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 16 1 -0.01 -0.30 0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 17 16 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.27 0.00 18 8 0.17 0.00 -0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 19 8 -0.17 0.00 -0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 10 11 12 A A A Frequencies -- 454.9461 495.8669 535.1873 Red. masses -- 2.3522 12.6009 6.0898 Frc consts -- 0.2868 1.8255 1.0277 IR Inten -- 0.0002 151.6088 0.4674 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 -0.13 0.16 0.00 0.18 0.10 0.00 2 6 0.00 0.00 0.13 0.01 0.01 0.00 0.22 -0.05 0.00 3 6 0.00 0.00 -0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 4 6 0.00 0.00 -0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 5 6 0.00 0.00 0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 6 6 0.00 0.00 -0.19 -0.25 0.00 0.00 0.20 0.17 0.00 7 1 0.00 0.00 0.20 -0.14 0.15 0.00 0.04 0.10 0.00 8 1 0.00 0.00 -0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 9 1 0.00 0.00 0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 10 1 0.00 0.00 -0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 11 6 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 0.00 12 1 -0.10 -0.13 0.13 0.09 -0.15 0.02 -0.28 -0.12 0.01 13 1 0.10 0.13 0.13 0.09 -0.15 -0.02 -0.27 -0.12 -0.01 14 6 0.00 0.00 0.00 0.12 0.11 0.00 0.23 -0.11 0.00 15 1 0.10 -0.13 -0.13 0.09 0.15 0.02 0.27 -0.12 -0.01 16 1 -0.10 0.13 -0.13 0.09 0.15 -0.02 0.28 -0.12 0.01 17 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 19 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 13 14 15 A A A Frequencies -- 586.9527 637.9723 796.5354 Red. masses -- 6.5186 2.5558 1.1838 Frc consts -- 1.3232 0.6129 0.4425 IR Inten -- 22.9812 0.0000 43.7119 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 2 6 0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 3 6 0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 4 6 0.00 -0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 5 6 -0.20 -0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 6 6 -0.20 0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 7 1 -0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 8 1 -0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 9 1 -0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 10 1 -0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 11 6 0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 12 1 0.16 0.21 -0.02 0.18 0.22 -0.15 -0.06 -0.09 0.06 13 1 0.16 0.21 0.02 -0.18 -0.22 -0.15 0.06 0.09 0.06 14 6 0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 15 1 0.16 -0.21 -0.02 -0.18 0.22 0.15 -0.06 0.09 0.06 16 1 0.16 -0.21 0.02 0.18 -0.22 0.15 0.06 -0.09 0.06 17 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.00 0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 19 8 0.01 0.00 -0.09 0.00 0.01 0.00 0.01 0.00 0.01 16 17 18 A A A Frequencies -- 797.9307 824.5897 850.0786 Red. masses -- 4.5342 5.8573 6.3760 Frc consts -- 1.7009 2.3465 2.7147 IR Inten -- 38.4303 11.9461 198.7011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.00 -0.05 0.24 0.00 -0.05 -0.01 0.00 2 6 -0.01 -0.01 0.00 0.09 0.05 0.00 0.00 -0.02 0.00 3 6 -0.01 0.01 0.00 -0.09 0.05 0.00 0.00 -0.02 0.00 4 6 -0.03 0.06 0.00 0.05 0.24 0.00 0.05 -0.01 0.00 5 6 0.03 0.01 0.00 0.28 -0.17 0.00 0.08 -0.01 0.00 6 6 0.03 -0.01 0.00 -0.28 -0.17 0.00 -0.08 -0.01 0.00 7 1 -0.04 -0.06 0.00 0.15 0.22 0.00 -0.10 -0.01 0.00 8 1 -0.04 0.06 0.00 -0.15 0.22 0.00 0.10 -0.01 0.00 9 1 -0.01 -0.06 0.00 0.30 -0.08 0.00 0.13 0.09 0.00 10 1 -0.01 0.06 0.00 -0.30 -0.08 0.00 -0.13 0.09 0.00 11 6 -0.15 0.32 0.00 -0.13 -0.14 0.00 -0.24 0.30 0.00 12 1 -0.26 0.32 -0.02 -0.20 -0.13 0.02 -0.25 0.27 -0.03 13 1 -0.26 0.32 0.02 -0.20 -0.13 -0.02 -0.25 0.27 0.03 14 6 -0.15 -0.32 0.00 0.13 -0.14 0.00 0.24 0.30 0.00 15 1 -0.26 -0.32 -0.02 0.20 -0.13 -0.02 0.25 0.27 0.03 16 1 -0.26 -0.32 0.02 0.20 -0.13 0.02 0.25 0.27 -0.03 17 16 0.12 0.00 0.00 0.00 0.04 0.00 0.00 -0.25 0.00 18 8 0.04 0.00 -0.07 0.00 -0.02 0.00 0.00 0.02 0.00 19 8 0.04 0.00 0.07 0.00 -0.02 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 874.6426 885.0689 900.2308 Red. masses -- 1.4862 2.9395 1.8407 Frc consts -- 0.6699 1.3567 0.8789 IR Inten -- 0.0000 11.8486 61.7153 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.08 0.17 0.00 0.00 0.00 -0.02 2 6 0.00 0.00 0.06 0.03 0.11 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 -0.06 0.03 -0.11 0.00 0.00 0.00 -0.05 4 6 0.00 0.00 -0.06 0.08 -0.17 0.00 0.00 0.00 -0.02 5 6 0.00 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 0.05 6 6 0.00 0.00 0.03 0.06 0.00 0.00 0.00 0.00 0.05 7 1 0.00 0.00 -0.42 0.26 0.16 0.00 0.00 0.00 0.07 8 1 0.00 0.00 0.42 0.26 -0.16 0.00 0.00 0.00 0.07 9 1 0.00 0.00 0.18 0.13 0.10 0.00 0.00 0.00 -0.29 10 1 0.00 0.00 -0.18 0.13 -0.10 0.00 0.00 0.00 -0.29 11 6 0.00 0.00 0.12 -0.17 -0.08 0.00 0.00 0.00 0.15 12 1 -0.06 0.32 -0.16 -0.37 -0.08 0.03 -0.06 0.39 -0.18 13 1 0.06 -0.32 -0.16 -0.37 -0.08 -0.03 0.06 -0.39 -0.18 14 6 0.00 0.00 -0.12 -0.17 0.08 0.00 0.00 0.00 0.15 15 1 0.06 0.32 0.16 -0.37 0.08 0.03 -0.06 -0.39 -0.18 16 1 -0.07 -0.32 0.16 -0.37 0.08 -0.03 0.06 0.39 -0.18 17 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 18 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 19 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 22 23 24 A A A Frequencies -- 913.2258 956.4623 983.6225 Red. masses -- 1.4440 1.4839 1.6450 Frc consts -- 0.7096 0.7998 0.9377 IR Inten -- 0.0000 1.9734 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 2 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 0.01 3 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 -0.01 4 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 0.08 5 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 -0.15 6 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 0.15 7 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 0.32 8 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 -0.32 9 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 0.60 10 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 11 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 12 1 -0.16 0.21 -0.09 0.17 -0.10 0.03 -0.07 0.02 0.00 13 1 0.16 -0.21 -0.09 -0.17 0.10 0.03 0.07 -0.02 0.00 14 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 15 1 0.16 0.21 0.09 0.17 0.10 0.03 0.07 0.02 0.00 16 1 -0.16 -0.21 0.09 -0.17 -0.10 0.03 -0.07 -0.02 0.00 17 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1028.4247 1036.0530 1052.3897 Red. masses -- 15.5973 1.2136 1.1908 Frc consts -- 9.7195 0.7675 0.7770 IR Inten -- 438.2621 93.1510 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.02 2 6 0.03 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 3 6 0.03 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 4 6 -0.08 0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 5 6 0.01 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.03 -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 8 1 0.03 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 0.08 9 1 -0.10 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 10 1 -0.10 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 11 6 0.03 0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 12 1 -0.11 -0.07 0.05 0.48 0.00 -0.05 -0.49 0.02 0.04 13 1 -0.12 -0.07 -0.05 -0.48 0.00 -0.05 0.49 -0.02 0.04 14 6 0.03 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.04 15 1 -0.11 0.07 0.05 0.48 0.00 -0.05 0.49 0.02 -0.04 16 1 -0.12 0.07 -0.05 -0.48 0.00 -0.05 -0.49 -0.02 -0.04 17 16 0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 18 8 -0.32 0.00 0.50 -0.02 0.00 0.03 0.00 0.00 0.00 19 8 -0.32 0.00 -0.50 0.02 0.00 0.03 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1076.2317 1136.9725 1146.4429 Red. masses -- 3.4452 1.4862 1.5247 Frc consts -- 2.3511 1.1319 1.1807 IR Inten -- 76.9146 16.5947 7.7348 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 0.00 2 6 0.06 0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 0.00 3 6 0.06 -0.18 0.00 -0.02 0.01 0.00 0.02 0.09 0.00 4 6 -0.18 0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 0.00 5 6 0.06 0.18 0.00 -0.10 0.05 0.00 0.01 0.03 0.00 6 6 0.06 -0.18 0.00 -0.10 -0.05 0.00 -0.01 0.03 0.00 7 1 0.49 -0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 0.00 8 1 0.49 0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 0.00 9 1 -0.23 -0.31 0.00 0.11 0.40 0.00 0.27 0.48 0.00 10 1 -0.23 0.31 0.00 0.11 -0.40 0.00 -0.27 0.48 0.00 11 6 0.07 0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 0.00 12 1 0.00 0.03 -0.01 0.03 -0.01 0.01 -0.08 -0.08 0.05 13 1 0.00 0.03 0.01 0.03 -0.01 -0.01 -0.08 -0.08 -0.05 14 6 0.07 -0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 0.00 15 1 0.00 -0.03 -0.01 0.03 0.01 0.01 0.08 -0.08 -0.05 16 1 0.00 -0.03 0.01 0.03 0.01 -0.01 0.08 -0.08 0.05 17 16 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 18 8 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1185.7123 1204.2276 1209.1171 Red. masses -- 6.3961 1.1304 1.1623 Frc consts -- 5.2982 0.9658 1.0012 IR Inten -- 627.8139 130.8376 29.8488 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 2 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 3 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 6 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 7 1 0.00 0.00 0.01 0.24 0.01 0.00 -0.11 -0.01 0.00 8 1 0.00 0.00 0.01 -0.24 0.01 0.00 -0.11 0.01 0.00 9 1 0.00 0.00 0.00 -0.02 -0.02 0.00 0.07 0.16 0.00 10 1 0.00 0.00 0.00 0.02 -0.02 0.00 0.07 -0.16 0.00 11 6 0.00 0.00 -0.07 0.04 -0.06 0.00 0.05 -0.06 0.00 12 1 0.33 -0.26 0.09 -0.18 0.34 -0.26 -0.19 0.35 -0.27 13 1 -0.33 0.26 0.09 -0.18 0.34 0.26 -0.19 0.35 0.27 14 6 0.00 0.00 -0.07 -0.04 -0.06 0.00 0.05 0.06 0.00 15 1 0.33 0.26 0.10 0.18 0.34 0.26 -0.19 -0.34 -0.26 16 1 -0.33 -0.26 0.09 0.18 0.34 -0.26 -0.19 -0.34 0.27 17 16 0.00 0.00 0.30 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1219.2390 1232.4210 1246.5273 Red. masses -- 1.1974 1.2286 1.3710 Frc consts -- 1.0488 1.0995 1.2552 IR Inten -- 55.7291 120.2638 291.0607 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.05 -0.02 0.00 0.05 -0.04 0.00 2 6 -0.07 0.03 0.00 0.02 0.03 0.00 0.03 -0.03 0.00 3 6 0.07 0.03 0.00 0.02 -0.03 0.00 0.03 0.03 0.00 4 6 0.03 0.00 0.00 -0.05 0.02 0.00 0.05 0.04 0.00 5 6 -0.02 0.01 0.00 0.02 0.05 0.00 -0.06 -0.02 0.00 6 6 0.02 0.01 0.00 0.02 -0.05 0.00 -0.06 0.02 0.00 7 1 0.05 0.00 0.00 -0.31 -0.02 0.00 0.05 -0.04 0.00 8 1 -0.05 0.00 0.00 -0.31 0.02 0.00 0.05 0.04 0.00 9 1 -0.15 -0.22 0.00 0.25 0.44 0.00 -0.21 -0.27 0.00 10 1 0.15 -0.22 0.00 0.25 -0.44 0.00 -0.21 0.27 0.00 11 6 0.04 0.00 0.00 0.04 0.03 0.00 0.08 0.00 0.00 12 1 -0.39 -0.14 0.18 -0.14 -0.16 0.17 -0.39 -0.08 0.15 13 1 -0.40 -0.14 -0.18 -0.14 -0.16 -0.17 -0.39 -0.09 -0.14 14 6 -0.04 0.00 0.00 0.04 -0.03 0.00 0.08 0.00 0.00 15 1 0.40 -0.14 -0.18 -0.14 0.16 0.16 -0.39 0.09 0.14 16 1 0.40 -0.14 0.18 -0.14 0.16 -0.16 -0.39 0.09 -0.15 17 16 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1256.0447 1288.6065 1374.2525 Red. masses -- 1.9397 1.5764 3.9701 Frc consts -- 1.8030 1.5423 4.4176 IR Inten -- 51.9479 0.2326 58.2474 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.00 -0.07 -0.01 0.00 0.09 -0.10 0.00 2 6 -0.06 0.14 0.00 -0.07 0.00 0.00 0.22 0.00 0.00 3 6 0.06 0.14 0.00 0.07 0.00 0.00 0.22 0.00 0.00 4 6 0.02 -0.05 0.00 0.07 -0.01 0.00 0.09 0.10 0.00 5 6 -0.01 -0.01 0.00 0.01 0.05 0.00 -0.11 0.17 0.00 6 6 0.01 -0.01 0.00 -0.01 0.05 0.00 -0.11 -0.17 0.00 7 1 -0.62 -0.04 0.00 0.42 -0.01 0.00 -0.48 -0.09 0.00 8 1 0.62 -0.04 0.00 -0.42 -0.01 0.00 -0.48 0.09 0.00 9 1 -0.06 -0.11 0.00 -0.24 -0.38 0.00 -0.25 -0.10 0.00 10 1 0.06 -0.11 0.00 0.24 -0.38 0.00 -0.25 0.10 0.00 11 6 -0.09 -0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 0.00 12 1 -0.03 0.11 -0.13 0.22 -0.04 -0.02 0.15 -0.04 -0.04 13 1 -0.03 0.11 0.13 0.22 -0.04 0.02 0.15 -0.04 0.04 14 6 0.09 -0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 0.00 15 1 0.03 0.11 0.13 -0.22 -0.04 0.02 0.15 0.04 -0.04 16 1 0.03 0.11 -0.13 -0.22 -0.04 -0.02 0.15 0.04 0.04 17 16 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 19 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 40 41 42 A A A Frequencies -- 1498.4865 1519.2444 1641.9982 Red. masses -- 5.1529 5.5910 10.3518 Frc consts -- 6.8172 7.6032 16.4442 IR Inten -- 6.2184 78.3318 0.7244 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.19 0.00 0.23 0.01 0.00 0.07 0.21 0.00 2 6 0.21 0.07 0.00 -0.22 0.29 0.00 -0.21 -0.34 0.00 3 6 -0.21 0.07 0.00 -0.22 -0.29 0.00 -0.21 0.34 0.00 4 6 -0.07 -0.19 0.00 0.23 -0.01 0.00 0.07 -0.21 0.00 5 6 0.25 0.17 0.00 -0.06 0.07 0.00 0.11 0.45 0.00 6 6 -0.25 0.17 0.00 -0.06 -0.07 0.00 0.11 -0.45 0.00 7 1 -0.01 -0.16 0.00 -0.46 0.03 0.00 -0.08 0.12 0.00 8 1 0.01 -0.16 0.00 -0.46 -0.03 0.00 -0.08 -0.12 0.00 9 1 -0.17 -0.50 0.00 -0.16 -0.14 0.00 -0.15 -0.11 0.00 10 1 0.17 -0.50 0.00 -0.16 0.14 0.00 -0.15 0.11 0.00 11 6 0.08 0.01 0.00 0.08 0.07 0.00 0.05 0.00 0.00 12 1 -0.05 0.03 -0.01 0.13 0.02 -0.02 -0.09 0.02 0.02 13 1 -0.05 0.03 0.01 0.13 0.02 0.02 -0.09 0.02 -0.02 14 6 -0.08 0.01 0.00 0.08 -0.07 0.00 0.05 0.00 0.00 15 1 0.05 0.03 0.01 0.13 -0.02 -0.02 -0.09 -0.02 0.02 16 1 0.05 0.03 -0.01 0.13 -0.02 0.02 -0.09 -0.02 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1659.9481 2657.7460 2659.0496 Red. masses -- 11.3508 1.0841 1.0853 Frc consts -- 18.4275 4.5116 4.5214 IR Inten -- 2.6521 0.0431 326.1970 Atom AN X Y Z X Y Z X Y Z 1 6 0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.39 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.22 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.05 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 12 1 0.03 -0.02 0.03 0.07 0.32 0.38 -0.07 -0.32 -0.37 13 1 0.03 -0.02 -0.03 -0.07 -0.32 0.38 0.07 0.32 -0.37 14 6 0.05 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.06 15 1 -0.03 -0.02 -0.03 -0.07 0.32 -0.37 -0.07 0.32 -0.38 16 1 -0.03 -0.02 0.03 0.07 -0.32 -0.37 0.07 -0.32 -0.38 17 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2740.0306 2745.3933 2747.2035 Red. masses -- 1.0498 1.0531 1.0691 Frc consts -- 4.6439 4.6767 4.7538 IR Inten -- 267.0745 24.2943 4.0973 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.00 7 1 0.00 -0.12 0.00 0.00 0.18 0.00 0.00 0.28 0.00 8 1 0.00 -0.13 0.00 0.00 -0.18 0.00 0.00 0.28 0.00 9 1 -0.06 0.03 0.00 0.02 -0.01 0.00 0.55 -0.32 0.00 10 1 0.06 0.03 0.00 0.01 0.01 0.00 -0.55 -0.32 0.00 11 6 -0.01 -0.04 0.00 -0.01 -0.04 0.00 0.00 -0.01 0.00 12 1 0.06 0.29 0.39 0.06 0.29 0.38 0.01 0.05 0.06 13 1 0.06 0.29 -0.39 0.06 0.29 -0.38 0.01 0.05 -0.06 14 6 0.01 -0.04 0.00 -0.01 0.04 0.00 0.00 -0.01 0.00 15 1 -0.06 0.29 -0.39 0.06 -0.29 0.38 -0.01 0.05 -0.06 16 1 -0.06 0.29 0.38 0.06 -0.29 -0.38 -0.01 0.05 0.06 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2753.8550 2758.3441 2767.5775 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7812 4.8066 4.8662 IR Inten -- 88.8687 330.7153 81.3516 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 5 6 0.04 -0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 6 6 0.04 0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 7 1 0.00 0.46 0.00 0.00 0.64 0.00 0.00 0.50 0.00 8 1 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 -0.50 0.00 9 1 -0.45 0.26 0.00 -0.25 0.15 0.00 0.41 -0.24 0.00 10 1 -0.45 -0.26 0.00 0.25 0.14 0.00 0.41 0.24 0.00 11 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 12 1 -0.01 -0.05 -0.06 0.01 0.04 0.05 -0.01 -0.06 -0.08 13 1 -0.01 -0.05 0.06 0.01 0.04 -0.05 -0.01 -0.06 0.08 14 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 15 1 -0.01 0.05 -0.06 -0.01 0.04 -0.05 -0.01 0.06 -0.08 16 1 -0.01 0.05 0.06 -0.01 0.04 0.05 -0.01 0.06 0.08 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.053482670.333513007.92567 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00004 Z 0.00000 0.00004 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03244 0.02880 Rotational constants (GHZ): 2.52746 0.67585 0.60000 Zero-point vibrational energy 357595.6 (Joules/Mol) 85.46740 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.29 184.00 331.51 379.08 429.81 (Kelvin) 430.60 467.61 581.29 647.50 654.57 713.44 770.01 844.49 917.90 1146.04 1148.04 1186.40 1223.07 1258.41 1273.42 1295.23 1313.93 1376.13 1415.21 1479.67 1490.65 1514.15 1548.46 1635.85 1649.47 1705.97 1732.61 1739.65 1754.21 1773.18 1793.47 1807.17 1854.02 1977.24 2155.99 2185.85 2362.47 2388.29 3823.90 3825.77 3942.29 3950.00 3952.61 3962.18 3968.64 3981.92 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145233 Thermal correction to Enthalpy= 0.146177 Thermal correction to Gibbs Free Energy= 0.101644 Sum of electronic and zero-point Energies= 0.034556 Sum of electronic and thermal Energies= 0.043588 Sum of electronic and thermal Enthalpies= 0.044532 Sum of electronic and thermal Free Energies= -0.000001 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.996 93.727 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.034 22.333 Vibration 1 0.596 1.977 4.754 Vibration 2 0.611 1.925 2.978 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.625 1.285 Vibration 8 0.769 1.461 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176582D-46 -46.753054 -107.652886 Total V=0 0.785078D+16 15.894913 36.599390 Vib (Bot) 0.240604D-60 -60.618697 -139.579707 Vib (Bot) 1 0.400317D+01 0.602404 1.387086 Vib (Bot) 2 0.159499D+01 0.202759 0.466870 Vib (Bot) 3 0.854667D+00 -0.068203 -0.157043 Vib (Bot) 4 0.735935D+00 -0.133160 -0.306613 Vib (Bot) 5 0.637070D+00 -0.195813 -0.450877 Vib (Bot) 6 0.635703D+00 -0.196746 -0.453024 Vib (Bot) 7 0.576660D+00 -0.239080 -0.550502 Vib (Bot) 8 0.439856D+00 -0.356689 -0.821307 Vib (Bot) 9 0.381041D+00 -0.419028 -0.964848 Vib (Bot) 10 0.375423D+00 -0.425479 -0.979703 Vib (Bot) 11 0.332660D+00 -0.477999 -1.100634 Vib (Bot) 12 0.297382D+00 -0.526685 -1.212738 Vib (Bot) 13 0.257806D+00 -0.588707 -1.355549 Vib (V=0) 0.106972D+03 2.029271 4.672569 Vib (V=0) 1 0.453427D+01 0.656508 1.511665 Vib (V=0) 2 0.217153D+01 0.336765 0.775431 Vib (V=0) 3 0.149018D+01 0.173239 0.398897 Vib (V=0) 4 0.138972D+01 0.142927 0.329102 Vib (V=0) 5 0.130985D+01 0.117222 0.269913 Vib (V=0) 6 0.130878D+01 0.116865 0.269092 Vib (V=0) 7 0.126324D+01 0.101486 0.233681 Vib (V=0) 8 0.116594D+01 0.066676 0.153526 Vib (V=0) 9 0.112864D+01 0.052557 0.121016 Vib (V=0) 10 0.112525D+01 0.051250 0.118009 Vib (V=0) 11 0.110055D+01 0.041611 0.095812 Vib (V=0) 12 0.108175D+01 0.034128 0.078583 Vib (V=0) 13 0.106255D+01 0.026350 0.060673 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857291D+06 5.933128 13.661532 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030975 -0.000018551 -0.000003783 2 6 -0.000007786 -0.000019815 -0.000002866 3 6 0.000034573 0.000027505 -0.000009558 4 6 0.000051891 -0.000029561 -0.000002926 5 6 -0.000038299 0.000000015 0.000002037 6 6 -0.000020118 0.000034126 0.000003412 7 1 -0.000009642 -0.000006675 0.000001216 8 1 -0.000002829 0.000009441 0.000002521 9 1 0.000008532 0.000003161 0.000002301 10 1 -0.000000400 -0.000007577 -0.000004783 11 6 -0.000031872 0.000031770 0.000051488 12 1 -0.000012572 -0.000005735 -0.000012000 13 1 -0.000015787 -0.000020716 -0.000025009 14 6 -0.000015966 -0.000008440 0.000036758 15 1 0.000006054 0.000001093 -0.000021571 16 1 0.000015130 0.000032653 -0.000018398 17 16 -0.000000796 -0.000027401 0.000097755 18 8 -0.000013512 0.000021125 -0.000053484 19 8 0.000022424 -0.000016421 -0.000043109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097755 RMS 0.000025621 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057271 RMS 0.000012575 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 --- 0.00103 0.00530 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02738 0.02784 Eigenvalues --- 0.03020 0.03130 0.03165 0.03191 0.05143 Eigenvalues --- 0.05982 0.06200 0.06598 0.07697 0.07739 Eigenvalues --- 0.08942 0.09143 0.10738 0.10892 0.10961 Eigenvalues --- 0.10968 0.14917 0.15377 0.15467 0.16230 Eigenvalues --- 0.16736 0.21592 0.22426 0.24284 0.25031 Eigenvalues --- 0.25132 0.26294 0.26405 0.27467 0.28072 Eigenvalues --- 0.28308 0.28530 0.36954 0.39095 0.46345 Eigenvalues --- 0.46743 0.51649 0.52342 0.53737 0.54457 Eigenvalues --- 0.68760 Angle between quadratic step and forces= 63.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025116 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63289 0.00000 0.00000 -0.00009 -0.00009 2.63280 R2 2.64989 0.00003 0.00000 0.00014 0.00014 2.65004 R3 2.05679 0.00001 0.00000 0.00004 0.00004 2.05683 R4 2.68177 0.00001 0.00000 0.00010 0.00010 2.68187 R5 2.81675 -0.00001 0.00000 -0.00001 -0.00001 2.81674 R6 2.63292 -0.00002 0.00000 -0.00012 -0.00012 2.63280 R7 2.81686 -0.00005 0.00000 -0.00012 -0.00012 2.81674 R8 2.64989 0.00003 0.00000 0.00014 0.00014 2.65004 R9 2.05680 0.00001 0.00000 0.00003 0.00003 2.05683 R10 2.63775 0.00000 0.00000 -0.00009 -0.00009 2.63767 R11 2.05872 0.00000 0.00000 -0.00001 -0.00001 2.05870 R12 2.05871 0.00000 0.00000 -0.00001 -0.00001 2.05870 R13 2.09742 0.00000 0.00000 0.00005 0.00005 2.09747 R14 2.09763 -0.00004 0.00000 -0.00016 -0.00016 2.09747 R15 3.36270 0.00001 0.00000 0.00008 0.00008 3.36278 R16 2.09739 0.00002 0.00000 0.00008 0.00008 2.09747 R17 2.09762 -0.00004 0.00000 -0.00015 -0.00015 2.09747 R18 3.36278 -0.00001 0.00000 0.00000 0.00000 3.36278 R19 2.73352 -0.00006 0.00000 -0.00014 -0.00014 2.73338 R20 2.73326 0.00005 0.00000 0.00012 0.00012 2.73338 A1 2.08390 0.00000 0.00000 0.00002 0.00002 2.08393 A2 2.10151 0.00001 0.00000 0.00008 0.00008 2.10158 A3 2.09778 -0.00001 0.00000 -0.00010 -0.00010 2.09768 A4 2.09671 0.00000 0.00000 -0.00002 -0.00002 2.09669 A5 2.17190 0.00001 0.00000 0.00006 0.00006 2.17197 A6 2.01457 -0.00001 0.00000 -0.00005 -0.00005 2.01453 A7 2.09669 0.00001 0.00000 0.00001 0.00001 2.09669 A8 2.01453 0.00000 0.00000 -0.00001 -0.00001 2.01453 A9 2.17197 -0.00001 0.00000 0.00000 0.00000 2.17197 A10 2.08390 0.00000 0.00000 0.00002 0.00002 2.08393 A11 2.10148 0.00001 0.00000 0.00011 0.00011 2.10158 A12 2.09780 -0.00001 0.00000 -0.00013 -0.00013 2.09768 A13 2.10259 0.00000 0.00000 -0.00002 -0.00002 2.10257 A14 2.08646 -0.00001 0.00000 -0.00012 -0.00012 2.08634 A15 2.09414 0.00001 0.00000 0.00013 0.00013 2.09428 A16 2.10259 -0.00001 0.00000 -0.00002 -0.00002 2.10257 A17 2.08645 0.00000 0.00000 -0.00011 -0.00011 2.08634 A18 2.09415 0.00001 0.00000 0.00013 0.00013 2.09428 A19 1.94753 -0.00001 0.00000 -0.00021 -0.00021 1.94732 A20 1.94720 0.00000 0.00000 0.00012 0.00012 1.94732 A21 1.83701 0.00002 0.00000 0.00006 0.00006 1.83707 A22 1.81654 0.00001 0.00000 0.00019 0.00019 1.81673 A23 1.95955 0.00000 0.00000 -0.00016 -0.00016 1.95940 A24 1.95941 -0.00001 0.00000 -0.00001 -0.00001 1.95940 A25 1.94736 0.00000 0.00000 -0.00004 -0.00004 1.94732 A26 1.94736 0.00000 0.00000 -0.00004 -0.00004 1.94732 A27 1.83701 0.00001 0.00000 0.00007 0.00007 1.83707 A28 1.81647 0.00001 0.00000 0.00027 0.00027 1.81673 A29 1.95959 -0.00001 0.00000 -0.00020 -0.00020 1.95940 A30 1.95946 -0.00001 0.00000 -0.00007 -0.00007 1.95940 A31 1.72165 -0.00002 0.00000 -0.00007 -0.00007 1.72158 A32 1.90868 0.00000 0.00000 -0.00001 -0.00001 1.90867 A33 1.90864 0.00001 0.00000 0.00003 0.00003 1.90867 A34 1.90847 0.00002 0.00000 0.00020 0.00020 1.90867 A35 1.90877 0.00000 0.00000 -0.00010 -0.00010 1.90867 A36 2.07469 -0.00001 0.00000 -0.00006 -0.00006 2.07463 D1 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D2 -3.14144 0.00000 0.00000 -0.00015 -0.00015 3.14159 D3 -3.14153 0.00000 0.00000 -0.00006 -0.00006 3.14159 D4 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D5 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D6 -3.14146 0.00000 0.00000 -0.00014 -0.00014 3.14159 D7 -3.14145 0.00000 0.00000 -0.00014 -0.00014 -3.14159 D8 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D9 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D10 3.14134 0.00000 0.00000 0.00026 0.00026 -3.14159 D11 3.14131 0.00000 0.00000 0.00028 0.00028 -3.14159 D12 -0.00030 0.00000 0.00000 0.00030 0.00030 0.00000 D13 1.01206 0.00001 0.00000 -0.00005 -0.00005 1.01201 D14 -1.01167 -0.00001 0.00000 -0.00034 -0.00034 -1.01201 D15 -3.14132 0.00000 0.00000 -0.00027 -0.00027 -3.14159 D16 -2.12949 0.00001 0.00000 -0.00010 -0.00010 -2.12959 D17 2.12997 -0.00001 0.00000 -0.00038 -0.00038 2.12959 D18 0.00032 0.00000 0.00000 -0.00032 -0.00032 0.00000 D19 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D20 -3.14142 0.00000 0.00000 -0.00018 -0.00018 3.14159 D21 -3.14141 0.00000 0.00000 -0.00018 -0.00018 3.14159 D22 0.00020 0.00000 0.00000 -0.00021 -0.00021 0.00000 D23 2.12998 0.00000 0.00000 -0.00039 -0.00039 2.12959 D24 -2.12938 0.00000 0.00000 -0.00021 -0.00021 -2.12959 D25 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D26 -1.01164 0.00000 0.00000 -0.00037 -0.00037 -1.01201 D27 1.01219 0.00000 0.00000 -0.00019 -0.00019 1.01201 D28 -3.14150 0.00000 0.00000 -0.00009 -0.00009 3.14159 D29 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D30 -3.14155 0.00000 0.00000 -0.00005 -0.00005 3.14159 D31 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14159 D32 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 D33 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D34 3.14138 0.00000 0.00000 0.00021 0.00021 -3.14159 D35 3.14141 0.00000 0.00000 0.00018 0.00018 -3.14159 D36 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D37 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D38 -1.99164 -0.00001 0.00000 -0.00026 -0.00026 -1.99189 D39 1.99209 -0.00001 0.00000 -0.00020 -0.00020 1.99189 D40 -2.12199 0.00001 0.00000 0.00024 0.00024 -2.12175 D41 2.16949 0.00000 0.00000 0.00005 0.00005 2.16954 D42 -0.12996 0.00000 0.00000 0.00011 0.00011 -0.12985 D43 2.12164 0.00001 0.00000 0.00011 0.00011 2.12175 D44 0.12993 -0.00001 0.00000 -0.00008 -0.00008 0.12985 D45 -2.16952 0.00000 0.00000 -0.00002 -0.00002 -2.16954 D46 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D47 1.99165 0.00000 0.00000 0.00024 0.00024 1.99189 D48 -1.99214 0.00000 0.00000 0.00025 0.00025 -1.99189 D49 2.12166 0.00000 0.00000 0.00009 0.00009 2.12175 D50 -2.16966 0.00000 0.00000 0.00012 0.00012 -2.16954 D51 0.12973 0.00000 0.00000 0.00012 0.00012 0.12985 D52 -2.12200 0.00000 0.00000 0.00026 0.00026 -2.12175 D53 -0.13014 0.00000 0.00000 0.00028 0.00028 -0.12985 D54 2.16926 0.00000 0.00000 0.00029 0.00029 2.16954 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001030 0.001800 YES RMS Displacement 0.000251 0.001200 YES Predicted change in Energy=-4.886414D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4023 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4191 -DE/DX = 0.0 ! ! R5 R(2,14) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3933 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4906 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4023 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0884 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3958 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0894 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1099 -DE/DX = 0.0 ! ! R14 R(11,13) 1.11 -DE/DX = 0.0 ! ! R15 R(11,17) 1.7795 -DE/DX = 0.0 ! ! R16 R(14,15) 1.1099 -DE/DX = 0.0 ! ! R17 R(14,16) 1.11 -DE/DX = 0.0 ! ! R18 R(14,17) 1.7795 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4465 -DE/DX = -0.0001 ! ! R20 R(17,19) 1.4464 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 119.3987 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.4074 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1939 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1325 -DE/DX = 0.0 ! ! A5 A(1,2,14) 124.441 -DE/DX = 0.0 ! ! A6 A(3,2,14) 115.4265 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1312 -DE/DX = 0.0 ! ! A8 A(2,3,11) 115.4243 -DE/DX = 0.0 ! ! A9 A(4,3,11) 124.4445 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3988 -DE/DX = 0.0 ! ! A11 A(3,4,8) 120.4058 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.1953 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4693 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.5451 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.9856 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4694 -DE/DX = 0.0 ! ! A17 A(1,6,10) 119.5445 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.986 -DE/DX = 0.0 ! ! A19 A(3,11,12) 111.5853 -DE/DX = 0.0 ! ! A20 A(3,11,13) 111.5666 -DE/DX = 0.0 ! ! A21 A(3,11,17) 105.253 -DE/DX = 0.0 ! ! A22 A(12,11,13) 104.0802 -DE/DX = 0.0 ! ! A23 A(12,11,17) 112.2741 -DE/DX = 0.0 ! ! A24 A(13,11,17) 112.2657 -DE/DX = 0.0 ! ! A25 A(2,14,15) 111.5756 -DE/DX = 0.0 ! ! A26 A(2,14,16) 111.5753 -DE/DX = 0.0 ! ! A27 A(2,14,17) 105.2529 -DE/DX = 0.0 ! ! A28 A(15,14,16) 104.0758 -DE/DX = 0.0 ! ! A29 A(15,14,17) 112.2765 -DE/DX = 0.0 ! ! A30 A(16,14,17) 112.269 -DE/DX = 0.0 ! ! A31 A(11,17,14) 98.6432 -DE/DX = 0.0 ! ! A32 A(11,17,18) 109.3591 -DE/DX = 0.0 ! ! A33 A(11,17,19) 109.3571 -DE/DX = 0.0 ! ! A34 A(14,17,18) 109.3472 -DE/DX = 0.0 ! ! A35 A(14,17,19) 109.3645 -DE/DX = 0.0 ! ! A36 A(18,17,19) 118.8708 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0058 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 180.0086 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0036 -DE/DX = 0.0 ! ! D4 D(7,1,2,14) 0.0064 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.006 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 180.0079 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9918 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0101 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0133 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) -180.0147 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) -180.0159 -DE/DX = 0.0 ! ! D12 D(14,2,3,11) -0.0174 -DE/DX = 0.0 ! ! D13 D(1,2,14,15) 57.9866 -DE/DX = 0.0 ! ! D14 D(1,2,14,16) -57.9644 -DE/DX = 0.0 ! ! D15 D(1,2,14,17) -179.9842 -DE/DX = 0.0 ! ! D16 D(3,2,14,15) -122.0107 -DE/DX = 0.0 ! ! D17 D(3,2,14,16) 122.0384 -DE/DX = 0.0 ! ! D18 D(3,2,14,17) 0.0185 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 0.0089 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) 180.0102 -DE/DX = 0.0 ! ! D21 D(11,3,4,5) 180.0105 -DE/DX = 0.0 ! ! D22 D(11,3,4,8) 0.0117 -DE/DX = 0.0 ! ! D23 D(2,3,11,12) 122.0387 -DE/DX = 0.0 ! ! D24 D(2,3,11,13) -122.0042 -DE/DX = 0.0 ! ! D25 D(2,3,11,17) 0.0069 -DE/DX = 0.0 ! ! D26 D(4,3,11,12) -57.9628 -DE/DX = 0.0 ! ! D27 D(4,3,11,13) 57.9943 -DE/DX = 0.0 ! ! D28 D(4,3,11,17) 180.0053 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0028 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 180.0027 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 180.0016 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.0014 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0104 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -180.0123 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -180.0102 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.0121 -DE/DX = 0.0 ! ! D37 D(3,11,17,14) 0.0038 -DE/DX = 0.0 ! ! D38 D(3,11,17,18) -114.1124 -DE/DX = 0.0 ! ! D39 D(3,11,17,19) 114.1385 -DE/DX = 0.0 ! ! D40 D(12,11,17,14) -121.581 -DE/DX = 0.0 ! ! D41 D(12,11,17,18) 124.3027 -DE/DX = 0.0 ! ! D42 D(12,11,17,19) -7.4464 -DE/DX = 0.0 ! ! D43 D(13,11,17,14) 121.5609 -DE/DX = 0.0 ! ! D44 D(13,11,17,18) 7.4447 -DE/DX = 0.0 ! ! D45 D(13,11,17,19) -124.3044 -DE/DX = 0.0 ! ! D46 D(2,14,17,11) -0.0123 -DE/DX = 0.0 ! ! D47 D(2,14,17,18) 114.1132 -DE/DX = 0.0 ! ! D48 D(2,14,17,19) -114.1412 -DE/DX = 0.0 ! ! D49 D(15,14,17,11) 121.5619 -DE/DX = 0.0 ! ! D50 D(15,14,17,18) -124.3126 -DE/DX = 0.0 ! ! D51 D(15,14,17,19) 7.4331 -DE/DX = 0.0 ! ! D52 D(16,14,17,11) -121.5819 -DE/DX = 0.0 ! ! D53 D(16,14,17,18) -7.4563 -DE/DX = 0.0 ! ! D54 D(16,14,17,19) 124.2893 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RPM6|ZDO|C8H8O2S1|JH6215|15-Dec-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-8.243830418,0.1407029253,-0.0637380745|C,-6 .8508582395,0.1617773136,-0.0829323232|C,-6.156526028,1.3989279092,-0. 0469979437|C,-6.8651320157,2.5973250454,0.0073376473|C,-8.2669584643,2 .5678661153,0.0262574892|C,-8.9498781595,1.3510032649,-0.0088406223|H, -8.7808989403,-0.8055747953,-0.0910793891|H,-6.3371655088,3.5487115948 ,0.0348895873|H,-8.8234210582,3.5034938191,0.06868107|H,-10.0391080068 ,1.3372904172,0.0064006333|C,-4.6694573386,1.2991330152,-0.0716783637| H,-4.237488535,1.8500166343,-0.9329703888|H,-4.2131243225,1.7849824888 ,0.8159332576|C,-5.9900870646,-1.0537630472,-0.1404278634|H,-6.2135600 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File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 17:20:11 2017.