Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8704. 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 11-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\end_pm6_min1.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 -4.06654 0.84104 0. C -2.67138 0.84104 0. C -1.97385 2.04879 0. C -2.6715 3.2573 -0.0012 C -4.06632 3.25722 -0.00168 C -4.76393 2.04901 -0.00068 H -4.6163 -0.11128 0.00045 H -2.1213 4.20944 -0.00126 H -4.61645 4.2095 -0.00263 H -5.86353 2.04919 -0.00086 C -1.90183 -0.4929 0.00184 H -1.73845 -0.80902 1.01094 H -2.47282 -1.23478 -0.51631 C -0.43385 2.0489 0.00089 H -0.07763 1.50423 0.85021 H -0.07728 3.05663 0.04825 O 0.08028 1.38255 -1.28878 S -0.54563 -0.30411 -0.7029 O 0.41412 -1.64615 -0.96119 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(2,11) 1.54 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,14) 1.54 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(11,18) 1.54 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) 1.54 estimate D2E/DX2 ! ! R19 R(17,18) 1.892 estimate D2E/DX2 ! ! R20 R(18,19) 1.67 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(1,2,11) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,11) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,14) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,14) 119.993 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(2,11,12) 109.4712 estimate D2E/DX2 ! ! A20 A(2,11,13) 109.4712 estimate D2E/DX2 ! ! A21 A(2,11,18) 109.4712 estimate D2E/DX2 ! ! A22 A(12,11,13) 109.4713 estimate D2E/DX2 ! ! A23 A(12,11,18) 109.4712 estimate D2E/DX2 ! ! A24 A(13,11,18) 109.4712 estimate D2E/DX2 ! ! A25 A(3,14,15) 109.4712 estimate D2E/DX2 ! ! A26 A(3,14,16) 109.4712 estimate D2E/DX2 ! ! A27 A(3,14,17) 109.4712 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.4713 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! A31 A(14,17,18) 90.9147 estimate D2E/DX2 ! ! A32 A(11,18,17) 122.8417 estimate D2E/DX2 ! ! A33 A(11,18,19) 118.5791 estimate D2E/DX2 ! ! A34 A(17,18,19) 118.5791 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,11) 179.9532 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(7,1,2,11) -0.052 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(1,2,3,14) 179.9619 estimate D2E/DX2 ! ! D11 D(11,2,3,4) -179.9777 estimate D2E/DX2 ! ! D12 D(11,2,3,14) 0.041 estimate D2E/DX2 ! ! D13 D(1,2,11,12) -89.0261 estimate D2E/DX2 ! ! D14 D(1,2,11,13) 30.9739 estimate D2E/DX2 ! ! D15 D(1,2,11,18) 150.9739 estimate D2E/DX2 ! ! D16 D(3,2,11,12) 90.8948 estimate D2E/DX2 ! ! D17 D(3,2,11,13) -149.1052 estimate D2E/DX2 ! ! D18 D(3,2,11,18) -29.1052 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(14,3,4,5) -179.9846 estimate D2E/DX2 ! ! D22 D(14,3,4,8) -0.0151 estimate D2E/DX2 ! ! D23 D(2,3,14,15) -57.3014 estimate D2E/DX2 ! ! D24 D(2,3,14,16) -177.3014 estimate D2E/DX2 ! ! D25 D(2,3,14,17) 62.6986 estimate D2E/DX2 ! ! D26 D(4,3,14,15) 122.7173 estimate D2E/DX2 ! ! D27 D(4,3,14,16) 2.7173 estimate D2E/DX2 ! ! D28 D(4,3,14,17) -117.2827 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(2,11,18,17) 5.8473 estimate D2E/DX2 ! ! D38 D(2,11,18,19) -174.1527 estimate D2E/DX2 ! ! D39 D(12,11,18,17) -114.1527 estimate D2E/DX2 ! ! D40 D(12,11,18,19) 65.8473 estimate D2E/DX2 ! ! D41 D(13,11,18,17) 125.8473 estimate D2E/DX2 ! ! D42 D(13,11,18,19) -54.1527 estimate D2E/DX2 ! ! D43 D(3,14,17,18) -69.1179 estimate D2E/DX2 ! ! D44 D(15,14,17,18) 50.8821 estimate D2E/DX2 ! ! D45 D(16,14,17,18) 170.8821 estimate D2E/DX2 ! ! D46 D(14,17,18,11) 41.1193 estimate D2E/DX2 ! ! D47 D(14,17,18,19) -138.8807 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.066544 0.841035 0.000000 2 6 0 -2.671384 0.841035 0.000000 3 6 0 -1.973846 2.048786 0.000000 4 6 0 -2.671500 3.257295 -0.001199 5 6 0 -4.066325 3.257217 -0.001678 6 6 0 -4.763926 2.049011 -0.000682 7 1 0 -4.616303 -0.111282 0.000450 8 1 0 -2.121300 4.209438 -0.001258 9 1 0 -4.616447 4.209498 -0.002631 10 1 0 -5.863530 2.049194 -0.000862 11 6 0 -1.901831 -0.492901 0.001842 12 1 0 -1.738454 -0.809019 1.010939 13 1 0 -2.472817 -1.234783 -0.516315 14 6 0 -0.433846 2.048898 0.000888 15 1 0 -0.077629 1.504230 0.850209 16 1 0 -0.077280 3.056627 0.048254 17 8 0 0.080279 1.382549 -1.288784 18 16 0 -0.545627 -0.304108 -0.702905 19 8 0 0.414124 -1.646145 -0.961192 --------------------------------------------------------------------- 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 2.542709 1.540000 2.542708 3.828364 4.329946 12 H 3.027321 2.148263 3.040470 4.293007 4.793605 13 H 2.667502 2.148263 3.361158 4.525880 4.793974 14 C 3.828241 2.542737 1.540000 2.543093 3.828178 15 H 4.132084 2.808958 2.148263 3.244425 4.439410 16 H 4.563486 3.411825 2.148263 2.602439 3.994397 17 O 4.376110 3.086398 2.514809 3.569991 4.729201 18 S 3.768591 2.514810 2.840773 4.206580 5.056685 19 O 5.214052 4.078028 4.503200 5.872511 6.711039 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 3.827912 2.741166 4.707459 5.429707 4.707155 12 H 4.283128 3.128887 5.133812 5.873302 5.119508 13 H 4.037123 2.474638 5.479817 5.873604 4.748382 14 C 4.330080 4.707369 2.741430 4.707691 5.429684 15 H 4.793973 4.891986 3.495674 5.352259 5.873495 16 H 4.793989 5.535401 2.347220 4.683561 5.873502 17 O 5.056649 5.094265 3.807358 5.630725 6.118171 18 S 4.881017 4.135491 4.831889 6.118381 5.857557 19 O 6.433425 5.346565 6.452728 7.779077 7.347564 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 2.935256 3.299984 3.899675 0.000000 15 H 2.834779 2.852244 3.886709 1.070000 0.000000 16 H 3.991277 4.316188 4.947074 1.070000 1.747303 17 O 3.018574 3.660531 3.737036 1.540000 2.148263 18 S 1.540000 2.148263 2.148263 2.458547 2.429253 19 O 2.760626 3.037051 2.949841 3.911266 3.667133 16 17 18 19 16 H 0.000000 17 O 2.148263 0.000000 18 S 3.475360 1.892042 0.000000 19 O 4.834928 3.064598 1.670000 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 -1.660858 -1.529375 -0.052963 2 6 0 -0.587839 -0.668826 0.180612 3 6 0 -0.797955 0.708827 0.236683 4 6 0 -2.081388 1.226585 0.057956 5 6 0 -3.154023 0.366212 -0.176031 6 6 0 -2.943837 -1.011901 -0.231110 7 1 0 -1.495060 -2.615534 -0.096691 8 1 0 -2.246803 2.312854 0.102151 9 1 0 -4.165637 0.773958 -0.316937 10 1 0 -3.789627 -1.689993 -0.415390 11 6 0 0.828321 -1.240667 0.378314 12 1 0 0.985578 -1.453292 1.415117 13 1 0 0.931898 -2.141224 -0.190167 14 6 0 0.386247 1.658745 0.495376 15 1 0 0.859036 1.396141 1.418636 16 1 0 0.029848 2.666108 0.551054 17 8 0 1.402934 1.536767 -0.654871 18 16 0 1.869078 -0.210360 -0.098019 19 8 0 3.478756 -0.654375 -0.124191 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3032335 0.6948812 0.5559015 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.138567682272 -2.890099749394 -0.100086355538 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 -1.110855587842 -1.263898219848 0.341306837797 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 -1.507916252628 1.339489632409 0.447266795368 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 -3.933253178527 2.317909190656 0.109520536785 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 -5.960240329007 0.692041198114 -0.332650504313 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 -5.563045250849 -1.912216592429 -0.436733984556 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.825254228570 -4.942643047868 -0.182718988214 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 -4.245842371564 4.370660683143 0.193036725646 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 -7.871913867547 1.462569071759 -0.598924766059 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 -7.161357660821 -3.193624078772 -0.784973061932 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 1.565300581806 -2.344521404169 0.714909745296 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 1.862472114400 -2.746323942030 2.674184075584 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 1.761031552542 -4.046326331978 -0.359362814482 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 0.729901288209 3.134573970677 0.936124942678 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 1.623342950970 2.638324502452 2.680834258614 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 0.056404894783 5.038213690627 1.041341720201 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O17 Shell 17 SP 6 bf 41 - 44 2.651161044463 2.904067939034 -1.237527601481 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 S18 Shell 18 SPD 6 bf 45 - 53 3.532044605984 -0.397522011543 -0.185228471691 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 O19 Shell 19 SP 6 bf 54 - 57 6.573896628880 -1.236588753876 -0.234686108944 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 337.9731620528 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) = 0.102382903350 A.U. after 27 cycles NFock= 26 Conv=0.66D-08 -V/T= 1.0030 ********************************************************************** 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 -- -1.14948 -1.09911 -1.02406 -0.98406 -0.95148 Alpha occ. eigenvalues -- -0.92717 -0.86582 -0.80198 -0.78318 -0.72613 Alpha occ. eigenvalues -- -0.65084 -0.62894 -0.59480 -0.58614 -0.57184 Alpha occ. eigenvalues -- -0.55077 -0.53696 -0.52813 -0.52442 -0.49365 Alpha occ. eigenvalues -- -0.47530 -0.46498 -0.45187 -0.42290 -0.38091 Alpha occ. eigenvalues -- -0.37432 -0.36951 -0.35893 -0.27904 Alpha virt. eigenvalues -- -0.07587 -0.00933 -0.00869 0.02457 0.05264 Alpha virt. eigenvalues -- 0.07511 0.09481 0.11184 0.11758 0.14520 Alpha virt. eigenvalues -- 0.15356 0.15904 0.16196 0.16604 0.17044 Alpha virt. eigenvalues -- 0.17411 0.18594 0.19358 0.19433 0.19728 Alpha virt. eigenvalues -- 0.20489 0.20808 0.21137 0.21425 0.22378 Alpha virt. eigenvalues -- 0.23109 0.23893 0.25042 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.14948 -1.09911 -1.02406 -0.98406 -0.95148 1 1 C 1S 0.23805 0.26504 -0.25053 -0.25881 0.25928 2 1PX 0.05211 -0.08176 0.03722 -0.10509 -0.12970 3 1PY 0.09028 0.10825 -0.01437 -0.01371 -0.01390 4 1PZ 0.01322 -0.00470 0.00544 -0.01908 -0.02384 5 2 C 1S 0.41826 0.10262 -0.03736 -0.30683 -0.07387 6 1PX 0.03647 -0.21017 0.04593 0.01427 -0.06760 7 1PY 0.03109 0.05116 0.17487 0.08700 -0.09870 8 1PZ 0.00119 -0.02373 0.01985 0.00381 -0.02546 9 3 C 1S 0.32260 0.21149 0.33426 0.01814 -0.22781 10 1PX 0.01587 -0.15313 0.08786 -0.09911 0.12258 11 1PY -0.09212 -0.02118 0.12520 0.13837 -0.00371 12 1PZ -0.00452 -0.02228 0.02116 -0.00731 0.00034 13 4 C 1S 0.18398 0.33281 0.14444 0.29129 -0.30068 14 1PX 0.04554 -0.01078 0.12647 -0.06636 -0.05708 15 1PY -0.07576 -0.11837 0.03860 -0.02143 0.00168 16 1PZ 0.00288 -0.00779 0.02366 -0.01134 -0.01495 17 5 C 1S 0.14974 0.36161 -0.10889 0.29231 0.00084 18 1PX 0.06996 0.11244 0.01650 0.03919 -0.06846 19 1PY -0.02422 -0.04897 0.09204 0.05533 -0.17515 20 1PZ 0.01021 0.01620 0.00861 0.01069 -0.02401 21 6 C 1S 0.15944 0.34990 -0.24498 0.04383 0.33084 22 1PX 0.06913 0.08024 -0.04745 -0.08805 0.04119 23 1PY 0.03677 0.08710 0.00527 0.11928 -0.06591 24 1PZ 0.01374 0.01957 -0.00756 -0.00681 0.00229 25 7 H 1S 0.07601 0.06348 -0.10456 -0.11731 0.11384 26 8 H 1S 0.04993 0.09761 0.07873 0.12562 -0.12836 27 9 H 1S 0.03612 0.10762 -0.03972 0.12324 0.00135 28 10 H 1S 0.03929 0.10419 -0.09396 0.01737 0.15298 29 11 C 1S 0.45214 -0.33155 -0.15865 -0.09138 -0.12133 30 1PX -0.00038 -0.09804 -0.03118 0.17453 0.01341 31 1PY 0.09494 -0.05081 0.04903 0.01915 0.00767 32 1PZ -0.03494 0.02266 0.01610 -0.00823 -0.01036 33 12 H 1S 0.18191 -0.13830 -0.07030 -0.03494 -0.05832 34 13 H 1S 0.17849 -0.13558 -0.10005 -0.04154 -0.05203 35 14 C 1S 0.17870 -0.01133 0.48885 0.03835 0.15821 36 1PX -0.02015 -0.05378 -0.01440 -0.01208 0.17941 37 1PY -0.07465 0.01364 -0.04709 0.01840 0.01098 38 1PZ -0.01100 -0.00026 -0.04375 -0.00015 -0.08947 39 15 H 1S 0.09503 -0.02431 0.21437 0.01535 0.07926 40 16 H 1S 0.05731 0.01199 0.20969 0.03320 0.04636 41 17 O 1S 0.07838 -0.04851 0.35125 0.02584 0.59338 42 1PX -0.03546 0.00265 -0.11524 0.01341 -0.05749 43 1PY -0.04516 0.03455 -0.01898 -0.01902 -0.04259 44 1PZ 0.04995 -0.02497 0.13682 0.01243 0.12279 45 18 S 1S 0.38099 -0.35965 -0.08714 0.30706 0.12101 46 1PX -0.13432 0.05000 -0.08598 0.21928 0.05314 47 1PY -0.10695 0.11597 0.16620 -0.06124 0.13264 48 1PZ 0.05909 -0.04681 -0.00717 -0.00275 -0.03595 49 1D 0 -0.02775 0.02585 0.00835 -0.02471 -0.00983 50 1D+1 -0.01703 0.01430 0.00369 -0.00235 0.00454 51 1D-1 -0.01778 0.01767 0.00714 -0.00653 -0.00058 52 1D+2 0.00894 -0.00747 -0.01195 0.02296 -0.00316 53 1D-2 0.02472 -0.02020 -0.01407 -0.01708 -0.02107 54 19 O 1S 0.05605 -0.12199 -0.18686 0.55919 0.15187 55 1PX -0.06629 0.08985 0.07278 -0.17907 -0.04043 56 1PY 0.00324 -0.00914 -0.00180 0.04401 0.02793 57 1PZ 0.00688 -0.00657 -0.00144 0.00348 -0.00306 6 7 8 9 10 O O O O O Eigenvalues -- -0.92717 -0.86582 -0.80198 -0.78318 -0.72613 1 1 C 1S 0.22884 -0.02291 -0.31575 0.06985 0.17368 2 1PX 0.09302 0.19936 -0.02519 -0.23679 0.17108 3 1PY 0.03434 0.05297 0.17673 -0.02242 0.00880 4 1PZ 0.01988 0.03292 0.00634 -0.05004 0.01986 5 2 C 1S 0.23917 0.19543 0.19521 -0.21093 0.08750 6 1PX -0.15222 -0.05131 0.06389 -0.09702 -0.13103 7 1PY 0.04114 -0.01923 0.32567 0.16183 -0.09523 8 1PZ -0.01347 -0.02250 0.02712 -0.03855 -0.05665 9 3 C 1S 0.22865 -0.01655 0.18926 0.17419 -0.19397 10 1PX 0.01938 -0.16886 0.15484 -0.15234 0.08898 11 1PY -0.06711 -0.16498 -0.29527 0.07172 -0.08753 12 1PZ 0.01148 -0.07288 0.00429 -0.03957 0.01906 13 4 C 1S -0.09955 0.18993 -0.31511 0.11177 -0.02981 14 1PX 0.19346 -0.05619 0.02961 0.23650 -0.25133 15 1PY 0.01813 -0.04136 -0.17142 0.01946 -0.01387 16 1PZ 0.03588 -0.02049 -0.00864 0.03531 -0.03918 17 5 C 1S -0.37100 0.01069 0.11408 -0.29221 0.15337 18 1PX 0.03353 0.08536 -0.10321 0.12803 -0.01931 19 1PY 0.00028 0.18291 -0.21224 -0.06260 0.18373 20 1PZ 0.00564 0.02382 -0.03131 0.01460 0.00976 21 6 C 1S -0.13865 -0.30757 0.11743 0.13043 -0.21527 22 1PX 0.13272 0.05286 -0.16165 0.10780 0.11946 23 1PY -0.14199 0.05929 0.17165 -0.19134 0.07781 24 1PZ 0.01302 0.01127 -0.01578 0.00242 0.02197 25 7 H 1S 0.08977 -0.02488 -0.24699 0.02262 0.08530 26 8 H 1S -0.04991 0.06219 -0.24357 0.03834 -0.00040 27 9 H 1S -0.18281 -0.00392 0.06158 -0.21440 0.12125 28 10 H 1S -0.07167 -0.18129 0.06372 0.07807 -0.18580 29 11 C 1S -0.22038 -0.02355 -0.12552 -0.12333 -0.25357 30 1PX -0.09798 -0.08933 -0.04786 0.26369 0.03240 31 1PY -0.00440 -0.00181 0.18750 0.13222 0.22481 32 1PZ -0.00009 -0.02632 -0.01327 -0.07471 -0.12497 33 12 H 1S -0.10273 -0.03092 -0.09198 -0.09592 -0.21533 34 13 H 1S -0.09608 -0.00527 -0.15152 -0.08814 -0.19058 35 14 C 1S 0.06669 -0.39289 -0.12704 -0.19840 0.11906 36 1PX -0.08647 0.11643 -0.00358 -0.06683 0.10891 37 1PY -0.01701 -0.03814 -0.15987 -0.08146 -0.00617 38 1PZ 0.03495 -0.16819 -0.00658 -0.05101 0.14842 39 15 H 1S 0.02506 -0.22962 -0.04122 -0.12452 0.17298 40 16 H 1S 0.03662 -0.22107 -0.15330 -0.12254 0.03683 41 17 O 1S -0.17294 0.54400 -0.05376 0.01747 -0.23304 42 1PX 0.00890 0.05486 0.03574 0.07327 0.04737 43 1PY 0.02179 -0.05334 -0.08176 -0.11935 -0.12649 44 1PZ -0.01905 -0.04402 -0.02474 -0.05722 0.09228 45 18 S 1S -0.05154 0.01266 0.07607 0.37746 0.37610 46 1PX 0.23593 0.01951 -0.02635 -0.04021 0.01874 47 1PY 0.01485 0.09030 0.06755 -0.01423 0.09296 48 1PZ -0.03258 -0.07625 -0.01515 -0.02371 -0.02175 49 1D 0 -0.00443 -0.00528 -0.00346 -0.01078 -0.00983 50 1D+1 0.00833 0.00626 -0.00184 -0.00369 0.00195 51 1D-1 0.01432 -0.00534 -0.00044 -0.01736 0.00623 52 1D+2 0.03065 -0.00257 0.01373 -0.01038 0.01001 53 1D-2 -0.03355 -0.00754 -0.00737 0.01044 -0.01337 54 19 O 1S 0.55688 0.05852 0.01471 -0.32745 -0.22655 55 1PX -0.08109 -0.00047 -0.00641 -0.11798 -0.14406 56 1PY 0.03119 0.01364 0.01583 0.02708 0.06459 57 1PZ -0.00295 -0.01230 -0.00355 -0.00360 -0.00384 11 12 13 14 15 O O O O O Eigenvalues -- -0.65084 -0.62894 -0.59480 -0.58614 -0.57184 1 1 C 1S -0.03688 0.02487 0.05086 -0.15960 0.02083 2 1PX -0.00506 -0.20164 0.24016 0.11139 0.02712 3 1PY 0.30155 -0.03626 -0.10580 0.29153 0.13027 4 1PZ 0.03328 0.04997 0.12001 0.06217 0.00291 5 2 C 1S -0.07941 -0.03371 -0.00063 0.18790 0.12469 6 1PX -0.25815 0.05062 -0.18222 0.05920 -0.08708 7 1PY -0.00261 0.11370 -0.10272 -0.22423 0.06155 8 1PZ -0.00814 0.20198 0.13285 0.03817 -0.02595 9 3 C 1S -0.07826 -0.06839 0.14202 -0.20463 -0.05124 10 1PX -0.17714 0.01753 -0.08504 -0.17871 0.02713 11 1PY -0.06332 -0.13647 0.12169 0.01450 -0.09709 12 1PZ -0.01118 0.10910 0.10894 0.03944 -0.10802 13 4 C 1S -0.09064 0.08512 -0.08440 0.14476 -0.01764 14 1PX 0.04466 -0.16805 0.21990 0.06058 -0.03016 15 1PY -0.29110 0.00298 0.00887 0.24822 0.19803 16 1PZ -0.00303 0.02469 0.09615 0.06385 -0.04866 17 5 C 1S -0.00852 -0.04684 0.06919 -0.16815 -0.03152 18 1PX 0.25752 0.13310 -0.29660 0.09996 -0.16323 19 1PY -0.15224 0.14364 -0.10047 -0.19614 0.06839 20 1PZ 0.03753 0.06237 -0.01644 0.02445 -0.05258 21 6 C 1S -0.05922 0.01419 -0.06897 0.17214 0.00898 22 1PX 0.23863 0.12678 -0.21266 -0.18505 -0.03179 23 1PY 0.25677 -0.14528 0.09482 0.01737 -0.09111 24 1PZ 0.06259 0.05202 0.01868 -0.01222 -0.02571 25 7 H 1S -0.20949 0.00925 0.12052 -0.27357 -0.08383 26 8 H 1S -0.23045 0.05579 -0.05589 0.24189 0.13772 27 9 H 1S -0.19741 -0.07354 0.19716 -0.20207 0.11095 28 10 H 1S -0.25812 -0.00381 0.03478 0.18122 0.06500 29 11 C 1S 0.03549 0.03543 -0.04853 0.00580 -0.04544 30 1PX 0.23352 -0.00418 0.03382 -0.26898 0.13730 31 1PY -0.17308 0.19012 -0.16551 0.08589 0.30992 32 1PZ 0.10865 0.53000 0.36555 -0.01241 0.15824 33 12 H 1S 0.12617 0.31820 0.23569 -0.03897 0.04261 34 13 H 1S 0.08100 -0.26072 -0.04609 -0.06223 -0.25144 35 14 C 1S 0.08864 -0.04612 -0.03503 -0.01225 0.00002 36 1PX 0.11945 0.17072 -0.14594 0.10250 -0.04463 37 1PY 0.18839 -0.14795 -0.00791 0.18115 0.30907 38 1PZ 0.04952 0.14230 0.05736 0.19286 -0.31147 39 15 H 1S 0.08112 0.15214 -0.02264 0.11592 -0.25393 40 16 H 1S 0.12585 -0.14627 0.00992 0.10628 0.20910 41 17 O 1S 0.02806 -0.02401 0.08746 -0.00226 0.00988 42 1PX -0.02939 0.07372 0.15312 0.17093 -0.24876 43 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1PZ 0.00000 0.00000 0.94530 39 15 H 1S 0.00000 0.00000 0.00000 0.88998 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.85748 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 O 1S 1.94405 42 1PX 0.00000 1.56843 43 1PY 0.00000 0.00000 1.62176 44 1PZ 0.00000 0.00000 0.00000 1.50111 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 1.94279 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 1PX 0.80996 47 1PY 0.00000 0.84353 48 1PZ 0.00000 0.00000 0.74672 49 1D 0 0.00000 0.00000 0.00000 0.14009 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.04009 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 1D-1 0.06411 52 1D+2 0.00000 0.06062 53 1D-2 0.00000 0.00000 0.06907 54 19 O 1S 0.00000 0.00000 0.00000 1.95429 55 1PX 0.00000 0.00000 0.00000 0.00000 1.36647 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 1.80145 57 1PZ 0.00000 1.48211 Gross orbital populations: 1 1 1 C 1S 1.10826 2 1PX 0.98510 3 1PY 1.07337 4 1PZ 1.03640 5 2 C 1S 1.07841 6 1PX 0.87565 7 1PY 0.94952 8 1PZ 0.99632 9 3 C 1S 1.11008 10 1PX 0.99026 11 1PY 0.97583 12 1PZ 1.02038 13 4 C 1S 1.10794 14 1PX 0.96757 15 1PY 1.06742 16 1PZ 0.97892 17 5 C 1S 1.10752 18 1PX 1.05646 19 1PY 0.98900 20 1PZ 1.00498 21 6 C 1S 1.10587 22 1PX 1.02002 23 1PY 1.00801 24 1PZ 0.98140 25 7 H 1S 0.84149 26 8 H 1S 0.84266 27 9 H 1S 0.84465 28 10 H 1S 0.84854 29 11 C 1S 1.11774 30 1PX 1.18655 31 1PY 1.26233 32 1PZ 1.21303 33 12 H 1S 0.75901 34 13 H 1S 0.76496 35 14 C 1S 1.09296 36 1PX 0.91307 37 1PY 1.06895 38 1PZ 0.94530 39 15 H 1S 0.88998 40 16 H 1S 0.85748 41 17 O 1S 1.94405 42 1PX 1.56843 43 1PY 1.62176 44 1PZ 1.50111 45 18 S 1S 1.94279 46 1PX 0.80996 47 1PY 0.84353 48 1PZ 0.74672 49 1D 0 0.14009 50 1D+1 0.04009 51 1D-1 0.06411 52 1D+2 0.06062 53 1D-2 0.06907 54 19 O 1S 1.95429 55 1PX 1.36647 56 1PY 1.80145 57 1PZ 1.48211 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.203129 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.899899 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096540 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.121845 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.157956 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.115294 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 0.841493 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842665 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844654 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848539 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.779649 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.759007 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 0.764960 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.020283 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.889978 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857477 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.635341 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.716973 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 O 0.000000 18 S 0.000000 19 O 6.604317 Mulliken charges: 1 1 C -0.203129 2 C 0.100101 3 C -0.096540 4 C -0.121845 5 C -0.157956 6 C -0.115294 7 H 0.158507 8 H 0.157335 9 H 0.155346 10 H 0.151461 11 C -0.779649 12 H 0.240993 13 H 0.235040 14 C -0.020283 15 H 0.110022 16 H 0.142523 17 O -0.635341 18 S 1.283027 19 O -0.604317 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.044623 2 C 0.100101 3 C -0.096540 4 C 0.035490 5 C -0.002611 6 C 0.036167 11 C -0.303616 14 C 0.232263 17 O -0.635341 18 S 1.283027 19 O -0.604317 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2614 Y= -2.4343 Z= 2.3953 Tot= 6.2726 N-N= 3.379731620528D+02 E-N=-6.045872966261D+02 KE=-3.404080316766D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.149478 -1.103135 2 O -1.099111 -1.047620 3 O -1.024064 -0.983415 4 O -0.984061 -0.877514 5 O -0.951484 -0.876319 6 O -0.927166 -0.845946 7 O -0.865815 -0.815915 8 O -0.801980 -0.780248 9 O -0.783180 -0.719954 10 O -0.726135 -0.682904 11 O -0.650843 -0.619243 12 O -0.628937 -0.581642 13 O -0.594804 -0.524821 14 O -0.586144 -0.574619 15 O -0.571839 -0.521516 16 O -0.550768 -0.493533 17 O -0.536960 -0.508218 18 O -0.528132 -0.466153 19 O -0.524419 -0.441922 20 O -0.493645 -0.461477 21 O -0.475302 -0.432970 22 O -0.464984 -0.423742 23 O -0.451870 -0.417786 24 O -0.422901 -0.305394 25 O -0.380913 -0.267059 26 O -0.374316 -0.381634 27 O -0.369511 -0.386022 28 O -0.358932 -0.260686 29 O -0.279036 -0.218997 30 V -0.075873 -0.186291 31 V -0.009335 -0.282320 32 V -0.008693 -0.284454 33 V 0.024573 -0.115562 34 V 0.052645 -0.125083 35 V 0.075107 -0.235758 36 V 0.094813 -0.199890 37 V 0.111841 -0.156256 38 V 0.117579 -0.209650 39 V 0.145201 -0.220657 40 V 0.153559 -0.219006 41 V 0.159042 -0.235883 42 V 0.161962 -0.169255 43 V 0.166042 -0.204602 44 V 0.170439 -0.189345 45 V 0.174110 -0.150440 46 V 0.185939 -0.253264 47 V 0.193582 -0.249290 48 V 0.194331 -0.242245 49 V 0.197281 -0.234126 50 V 0.204890 -0.231567 51 V 0.208076 -0.228296 52 V 0.211371 -0.216323 53 V 0.214248 -0.223489 54 V 0.223783 -0.134053 55 V 0.231093 -0.108586 56 V 0.238934 -0.123973 57 V 0.250417 -0.094012 Total kinetic energy from orbitals=-3.404080316766D+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 -0.007343975 -0.009116796 -0.000150824 2 6 0.001236183 -0.018310897 0.002840687 3 6 0.025483335 0.003799497 -0.002806416 4 6 0.001780865 0.007377476 0.000238207 5 6 -0.003745779 0.007801025 0.000380866 6 6 -0.007465712 -0.000883730 -0.000021779 7 1 0.002020123 0.004744741 0.000106915 8 1 -0.002387925 -0.003819155 -0.000556403 9 1 0.002645104 -0.004289227 -0.000128765 10 1 0.004949087 -0.000283801 -0.000038280 11 6 -0.132880959 0.025287099 0.046996717 12 1 -0.006828445 -0.013486053 0.031414983 13 1 -0.025548116 -0.025452859 -0.004515055 14 6 -0.013218043 -0.014840969 -0.056205308 15 1 0.011602486 -0.004610701 0.013365019 16 1 0.012147049 0.010700925 -0.007839341 17 8 -0.042815083 0.001279651 0.075603343 18 16 0.259189080 -0.063301371 -0.115575784 19 8 -0.078819275 0.097405147 0.016891216 ------------------------------------------------------------------- Cartesian Forces: Max 0.259189080 RMS 0.048985122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.171193486 RMS 0.023886960 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00911 0.01103 0.01472 0.01959 0.02153 Eigenvalues --- 0.02153 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02560 0.02933 0.05191 0.06880 0.07460 Eigenvalues --- 0.07948 0.10322 0.10734 0.11066 0.11150 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.18440 Eigenvalues --- 0.19642 0.21760 0.22000 0.22616 0.23885 Eigenvalues --- 0.24634 0.25000 0.27370 0.27706 0.28282 Eigenvalues --- 0.33709 0.33718 0.33725 0.33726 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.39757 0.40866 Eigenvalues --- 0.42177 0.45531 0.46413 0.46454 0.46475 Eigenvalues --- 0.62008 RFO step: Lambda=-1.03969605D-01 EMin= 9.10940036D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.679 Iteration 1 RMS(Cart)= 0.03543196 RMS(Int)= 0.00082917 Iteration 2 RMS(Cart)= 0.00116828 RMS(Int)= 0.00021812 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00021812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.00588 0.00000 0.00731 0.00728 2.64375 R2 2.63584 0.00148 0.00000 0.00209 0.00210 2.63795 R3 2.07796 -0.00512 0.00000 -0.00788 -0.00788 2.07008 R4 2.63562 0.02117 0.00000 0.02271 0.02226 2.65788 R5 2.91018 -0.01110 0.00000 -0.01517 -0.01550 2.89468 R6 2.63697 0.00575 0.00000 0.00655 0.00654 2.64351 R7 2.91018 -0.00566 0.00000 -0.01779 -0.01789 2.89229 R8 2.63584 0.00306 0.00000 0.00337 0.00340 2.63924 R9 2.07809 -0.00450 0.00000 -0.00693 -0.00693 2.07116 R10 2.63643 0.00319 0.00000 0.00386 0.00390 2.64033 R11 2.07825 -0.00504 0.00000 -0.00776 -0.00776 2.07049 R12 2.07795 -0.00495 0.00000 -0.00762 -0.00762 2.07033 R13 2.02201 0.03257 0.00000 0.04646 0.04646 2.06847 R14 2.02201 0.03347 0.00000 0.04774 0.04774 2.06975 R15 2.91018 0.17119 0.00000 0.15991 0.16010 3.07027 R16 2.02201 0.01682 0.00000 0.02399 0.02399 2.04600 R17 2.02201 0.01378 0.00000 0.01966 0.01966 2.04166 R18 2.91018 -0.05387 0.00000 -0.10282 -0.10274 2.80744 R19 3.57544 -0.02951 0.00000 -0.06007 -0.05963 3.51582 R20 3.15584 -0.12619 0.00000 -0.17094 -0.17094 2.98491 A1 2.09437 0.00047 0.00000 0.00038 0.00027 2.09463 A2 2.09435 0.00041 0.00000 0.00148 0.00153 2.09588 A3 2.09447 -0.00088 0.00000 -0.00185 -0.00180 2.09267 A4 2.09455 0.00040 0.00000 0.00057 0.00071 2.09526 A5 2.09406 -0.00754 0.00000 -0.01293 -0.01254 2.08152 A6 2.09458 0.00714 0.00000 0.01238 0.01175 2.10633 A7 2.09429 -0.00705 0.00000 -0.00797 -0.00791 2.08638 A8 2.09462 0.01661 0.00000 0.01754 0.01716 2.11178 A9 2.09427 -0.00956 0.00000 -0.00957 -0.00928 2.08499 A10 2.09429 0.00339 0.00000 0.00434 0.00427 2.09856 A11 2.09407 -0.00153 0.00000 -0.00175 -0.00172 2.09235 A12 2.09483 -0.00186 0.00000 -0.00259 -0.00256 2.09227 A13 2.09448 0.00172 0.00000 0.00148 0.00146 2.09594 A14 2.09459 -0.00101 0.00000 -0.00113 -0.00112 2.09347 A15 2.09411 -0.00071 0.00000 -0.00035 -0.00034 2.09377 A16 2.09440 0.00107 0.00000 0.00121 0.00117 2.09557 A17 2.09453 -0.00083 0.00000 -0.00136 -0.00135 2.09319 A18 2.09426 -0.00024 0.00000 0.00015 0.00017 2.09442 A19 1.91063 0.00397 0.00000 -0.00447 -0.00422 1.90641 A20 1.91063 -0.00243 0.00000 -0.01418 -0.01411 1.89652 A21 1.91063 -0.01716 0.00000 -0.01404 -0.01433 1.89631 A22 1.91063 -0.00882 0.00000 -0.02743 -0.02803 1.88260 A23 1.91063 0.00629 0.00000 0.02197 0.02201 1.93264 A24 1.91063 0.01814 0.00000 0.03814 0.03809 1.94872 A25 1.91063 0.00758 0.00000 0.01976 0.01962 1.93026 A26 1.91063 0.00492 0.00000 0.02314 0.02277 1.93341 A27 1.91063 0.00069 0.00000 -0.00534 -0.00484 1.90579 A28 1.91063 -0.00240 0.00000 -0.00636 -0.00680 1.90384 A29 1.91063 -0.00171 0.00000 -0.00527 -0.00563 1.90501 A30 1.91063 -0.00908 0.00000 -0.02594 -0.02585 1.88478 A31 1.58676 0.03499 0.00000 0.06758 0.06811 1.65487 A32 2.14399 -0.03289 0.00000 -0.04736 -0.04692 2.09708 A33 2.06960 0.00775 0.00000 0.00700 0.00672 2.07632 A34 2.06960 0.02514 0.00000 0.04036 0.04009 2.10968 D1 0.00056 -0.00153 0.00000 -0.00135 -0.00127 -0.00071 D2 3.14078 0.00168 0.00000 0.01348 0.01360 -3.12881 D3 -3.14112 -0.00116 0.00000 -0.00313 -0.00312 3.13895 D4 -0.00091 0.00205 0.00000 0.01169 0.01175 0.01085 D5 0.00026 0.00097 0.00000 0.00377 0.00377 0.00403 D6 3.14140 0.00046 0.00000 0.00015 0.00012 3.14152 D7 -3.14124 0.00060 0.00000 0.00556 0.00561 -3.13563 D8 -0.00010 0.00009 0.00000 0.00193 0.00196 0.00186 D9 -0.00099 0.00085 0.00000 -0.00350 -0.00358 -0.00457 D10 3.14093 0.00377 0.00000 0.00433 0.00427 -3.13799 D11 -3.14120 -0.00235 0.00000 -0.01831 -0.01864 3.12334 D12 0.00072 0.00057 0.00000 -0.01048 -0.01080 -0.01008 D13 -1.55380 0.00672 0.00000 0.02479 0.02459 -1.52921 D14 0.54060 -0.00314 0.00000 -0.02022 -0.02017 0.52043 D15 2.63499 0.00709 0.00000 0.00921 0.00902 2.64401 D16 1.58641 0.00992 0.00000 0.03961 0.03955 1.62597 D17 -2.60238 0.00007 0.00000 -0.00541 -0.00521 -2.60758 D18 -0.50798 0.01029 0.00000 0.02403 0.02397 -0.48401 D19 0.00060 0.00039 0.00000 0.00592 0.00596 0.00656 D20 -3.14153 0.00093 0.00000 0.00504 0.00503 -3.13650 D21 -3.14132 -0.00252 0.00000 -0.00190 -0.00176 3.14010 D22 -0.00026 -0.00198 0.00000 -0.00278 -0.00269 -0.00295 D23 -1.00010 -0.00347 0.00000 -0.01798 -0.01804 -1.01813 D24 -3.09449 -0.00818 0.00000 -0.03646 -0.03673 -3.13122 D25 1.09430 -0.00050 0.00000 -0.01560 -0.01589 1.07841 D26 2.14182 -0.00056 0.00000 -0.01015 -0.01020 2.13163 D27 0.04743 -0.00527 0.00000 -0.02864 -0.02888 0.01854 D28 -2.04697 0.00241 0.00000 -0.00777 -0.00805 -2.05501 D29 0.00023 -0.00095 0.00000 -0.00350 -0.00350 -0.00328 D30 -3.14158 -0.00002 0.00000 -0.00141 -0.00145 3.14016 D31 -3.14083 -0.00149 0.00000 -0.00262 -0.00257 3.13978 D32 0.00054 -0.00056 0.00000 -0.00054 -0.00051 0.00003 D33 -0.00066 0.00026 0.00000 -0.00135 -0.00140 -0.00205 D34 3.14138 0.00078 0.00000 0.00227 0.00226 -3.13954 D35 3.14116 -0.00067 0.00000 -0.00344 -0.00346 3.13770 D36 0.00001 -0.00015 0.00000 0.00019 0.00020 0.00021 D37 0.10205 0.00420 0.00000 0.00393 0.00418 0.10623 D38 -3.03954 0.00387 0.00000 0.01979 0.02000 -3.01954 D39 -1.99234 0.00599 0.00000 0.00455 0.00484 -1.98750 D40 1.14925 0.00566 0.00000 0.02040 0.02066 1.16991 D41 2.19645 0.00183 0.00000 0.00133 0.00115 2.19759 D42 -0.94514 0.00150 0.00000 0.01718 0.01697 -0.92818 D43 -1.20634 -0.00514 0.00000 0.00274 0.00255 -1.20378 D44 0.88806 0.00352 0.00000 0.02045 0.02016 0.90822 D45 2.98245 -0.00602 0.00000 -0.00645 -0.00665 2.97581 D46 0.71767 -0.00504 0.00000 -0.00804 -0.00752 0.71015 D47 -2.42392 -0.00471 0.00000 -0.02390 -0.02365 -2.44757 Item Value Threshold Converged? Maximum Force 0.171193 0.000450 NO RMS Force 0.023887 0.000300 NO Maximum Displacement 0.141125 0.001800 NO RMS Displacement 0.035314 0.001200 NO Predicted change in Energy=-5.179307D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.068442 0.832798 0.009288 2 6 0 -2.669446 0.826861 0.013403 3 6 0 -1.959966 2.041278 0.007028 4 6 0 -2.662866 3.250641 -0.008985 5 6 0 -4.059490 3.252451 -0.010664 6 6 0 -4.761539 2.044482 -0.000295 7 1 0 -4.621596 -0.112718 0.011743 8 1 0 -2.115633 4.200209 -0.018861 9 1 0 -4.605198 4.202470 -0.021871 10 1 0 -5.857101 2.047548 -0.003574 11 6 0 -1.926346 -0.512603 0.006848 12 1 0 -1.792101 -0.855441 1.037652 13 1 0 -2.542047 -1.252424 -0.515819 14 6 0 -0.429546 2.060034 0.006624 15 1 0 -0.042023 1.537135 0.871859 16 1 0 -0.058716 3.074787 0.011820 17 8 0 0.066720 1.396470 -1.226465 18 16 0 -0.489224 -0.305936 -0.722317 19 8 0 0.410379 -1.571465 -1.012337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399014 0.000000 3 C 2.430246 1.406489 0.000000 4 C 2.796773 2.423893 1.398887 0.000000 5 C 2.419751 2.795763 2.423892 1.396626 0.000000 6 C 1.395941 2.420669 2.801584 2.420604 1.397201 7 H 1.095439 2.166494 3.424032 3.892202 3.411866 8 H 3.892776 3.418659 2.164691 1.096011 2.162612 9 H 3.412296 3.891416 3.415969 2.163053 1.095655 10 H 2.162194 3.413430 3.897154 3.413297 2.164081 11 C 2.529562 1.531798 2.554102 3.834673 4.327383 12 H 3.014865 2.156145 3.079179 4.325920 4.807784 13 H 2.637000 2.149355 3.385359 4.533108 4.780346 14 C 3.840270 2.556934 1.530535 2.530910 3.820817 15 H 4.177579 2.853908 2.163469 3.252816 4.456590 16 H 4.593955 3.445155 2.164005 2.610164 4.004780 17 O 4.352514 3.057504 2.458605 3.517222 4.684917 18 S 3.826587 2.564738 2.864339 4.228806 5.090714 19 O 5.184982 4.036017 4.439544 5.805537 6.652311 6 7 8 9 10 6 C 0.000000 7 H 2.161768 0.000000 8 H 3.412964 4.988199 0.000000 9 H 2.163752 4.315350 2.489568 0.000000 10 H 1.095571 2.488665 4.316569 2.492245 0.000000 11 C 3.817991 2.724758 4.716682 5.423005 4.690982 12 H 4.278369 3.100027 5.174987 5.883755 5.102521 13 H 4.007679 2.429357 5.491812 5.852900 4.705506 14 C 4.332026 4.721669 2.724681 4.693284 5.427578 15 H 4.826167 4.943107 3.490732 5.359602 5.902715 16 H 4.814377 5.565974 2.344872 4.684368 5.888695 17 O 5.023494 5.078495 3.752589 5.581353 6.083668 18 S 4.929346 4.201509 4.842045 6.144721 5.905047 19 O 6.391246 5.338300 6.378084 7.712027 7.307267 11 12 13 14 15 11 C 0.000000 12 H 1.094585 0.000000 13 H 1.095264 1.770109 0.000000 14 C 2.976385 3.379285 3.963329 0.000000 15 H 2.915535 2.968953 3.994672 1.082696 0.000000 16 H 4.044433 4.416294 5.016980 1.080402 1.761908 17 O 3.022901 3.694935 3.785144 1.485633 2.105843 18 S 1.624719 2.257639 2.269926 2.476434 2.477558 19 O 2.760472 3.092905 3.010836 3.864135 3.663094 16 17 18 19 16 H 0.000000 17 O 2.089458 0.000000 18 S 3.486199 1.860490 0.000000 19 O 4.780859 2.995428 1.579544 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 -1.678752 -1.529562 -0.039502 2 6 0 -0.591855 -0.681048 0.196966 3 6 0 -0.782086 0.711851 0.240054 4 6 0 -2.061964 1.239702 0.039634 5 6 0 -3.144908 0.389232 -0.193810 6 6 0 -2.953515 -0.994268 -0.232096 7 1 0 -1.530824 -2.614365 -0.075647 8 1 0 -2.215725 2.324523 0.067262 9 1 0 -4.145545 0.807747 -0.348829 10 1 0 -3.803695 -1.659993 -0.417243 11 6 0 0.802288 -1.285889 0.389156 12 1 0 0.944969 -1.534329 1.445583 13 1 0 0.863114 -2.216032 -0.185940 14 6 0 0.392321 1.660315 0.492486 15 1 0 0.868501 1.433629 1.438052 16 1 0 0.059615 2.688169 0.502021 17 8 0 1.385703 1.509719 -0.601871 18 16 0 1.910306 -0.203844 -0.101954 19 8 0 3.427488 -0.638450 -0.167043 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2990874 0.6979529 0.5569805 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 338.2183022000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\end_pm6_min1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000842 -0.000154 0.002355 Ang= -0.29 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) = 0.437049214502E-01 A.U. after 20 cycles NFock= 19 Conv=0.67D-08 -V/T= 1.0013 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 -0.002954985 -0.004102730 -0.000121507 2 6 0.006024915 -0.012650410 0.001320604 3 6 0.011437813 0.000176227 -0.000038617 4 6 0.000647604 0.002569919 0.000656776 5 6 -0.002295348 0.003948946 0.000161225 6 6 -0.003829012 0.000291015 -0.000139070 7 1 0.001471955 0.003160041 0.000189944 8 1 -0.001589216 -0.002473874 -0.000431030 9 1 0.001726346 -0.002823148 -0.000058936 10 1 0.003165893 -0.000102473 0.000074962 11 6 -0.087546988 0.023205220 0.028284321 12 1 -0.004002336 -0.007113472 0.011761433 13 1 -0.009332832 -0.011877159 0.000531571 14 6 -0.010490605 -0.008665553 -0.037035105 15 1 0.007017892 -0.001094149 0.010728666 16 1 0.007713454 0.008210658 -0.004842546 17 8 -0.032804412 -0.004877647 0.050814005 18 16 0.178761005 -0.060060195 -0.077102714 19 8 -0.063121142 0.074278785 0.015246017 ------------------------------------------------------------------- Cartesian Forces: Max 0.178761005 RMS 0.034200710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.102085981 RMS 0.015810573 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.87D-02 DEPred=-5.18D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 5.0454D-01 9.4520D-01 Trust test= 1.13D+00 RLast= 3.15D-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)= 0.05903356 RMS(Int)= 0.01889285 Iteration 2 RMS(Cart)= 0.01953485 RMS(Int)= 0.00127340 Iteration 3 RMS(Cart)= 0.00016942 RMS(Int)= 0.00126645 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00126645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64375 0.00234 0.01457 0.00000 0.01437 2.65812 R2 2.63795 0.00035 0.00420 0.00000 0.00426 2.64220 R3 2.07008 -0.00347 -0.01577 0.00000 -0.01577 2.05431 R4 2.65788 0.00593 0.04451 0.00000 0.04190 2.69978 R5 2.89468 -0.01195 -0.03100 0.00000 -0.03302 2.86166 R6 2.64351 0.00195 0.01308 0.00000 0.01302 2.65654 R7 2.89229 -0.00585 -0.03577 0.00000 -0.03627 2.85602 R8 2.63924 0.00038 0.00681 0.00000 0.00701 2.64625 R9 2.07116 -0.00293 -0.01387 0.00000 -0.01387 2.05730 R10 2.64033 -0.00033 0.00780 0.00000 0.00805 2.64838 R11 2.07049 -0.00331 -0.01552 0.00000 -0.01552 2.05497 R12 2.07033 -0.00317 -0.01524 0.00000 -0.01524 2.05509 R13 2.06847 0.01281 0.09292 0.00000 0.09292 2.16139 R14 2.06975 0.01302 0.09548 0.00000 0.09548 2.16523 R15 3.07027 0.10209 0.32019 0.00000 0.32109 3.39137 R16 2.04600 0.01161 0.04798 0.00000 0.04798 2.09398 R17 2.04166 0.01034 0.03931 0.00000 0.03931 2.08097 R18 2.80744 -0.03166 -0.20548 0.00000 -0.20478 2.60266 R19 3.51582 -0.02031 -0.11925 0.00000 -0.11669 3.39912 R20 2.98491 -0.09826 -0.34187 0.00000 -0.34187 2.64303 A1 2.09463 0.00123 0.00053 0.00000 -0.00014 2.09449 A2 2.09588 -0.00028 0.00306 0.00000 0.00339 2.09927 A3 2.09267 -0.00095 -0.00360 0.00000 -0.00327 2.08940 A4 2.09526 -0.00079 0.00143 0.00000 0.00237 2.09763 A5 2.08152 -0.00502 -0.02508 0.00000 -0.02278 2.05874 A6 2.10633 0.00577 0.02349 0.00000 0.01963 2.12596 A7 2.08638 -0.00276 -0.01582 0.00000 -0.01552 2.07087 A8 2.11178 0.00784 0.03432 0.00000 0.03222 2.14400 A9 2.08499 -0.00509 -0.01856 0.00000 -0.01691 2.06808 A10 2.09856 0.00237 0.00854 0.00000 0.00816 2.10672 A11 2.09235 -0.00104 -0.00343 0.00000 -0.00324 2.08911 A12 2.09227 -0.00134 -0.00511 0.00000 -0.00492 2.08735 A13 2.09594 -0.00005 0.00293 0.00000 0.00286 2.09880 A14 2.09347 -0.00007 -0.00224 0.00000 -0.00221 2.09126 A15 2.09377 0.00012 -0.00069 0.00000 -0.00066 2.09311 A16 2.09557 0.00000 0.00235 0.00000 0.00212 2.09769 A17 2.09319 -0.00010 -0.00269 0.00000 -0.00260 2.09059 A18 2.09442 0.00010 0.00033 0.00000 0.00043 2.09485 A19 1.90641 0.00265 -0.00844 0.00000 -0.00675 1.89967 A20 1.89652 -0.00163 -0.02823 0.00000 -0.02748 1.86904 A21 1.89631 -0.00402 -0.02865 0.00000 -0.03050 1.86581 A22 1.88260 -0.00506 -0.05606 0.00000 -0.05948 1.82312 A23 1.93264 0.00130 0.04402 0.00000 0.04417 1.97681 A24 1.94872 0.00674 0.07618 0.00000 0.07580 2.02452 A25 1.93026 0.00439 0.03925 0.00000 0.03826 1.96852 A26 1.93341 0.00209 0.04555 0.00000 0.04339 1.97680 A27 1.90579 -0.00037 -0.00968 0.00000 -0.00659 1.89920 A28 1.90384 -0.00221 -0.01359 0.00000 -0.01608 1.88775 A29 1.90501 -0.00099 -0.01126 0.00000 -0.01334 1.89166 A30 1.88478 -0.00314 -0.05170 0.00000 -0.05130 1.83348 A31 1.65487 0.02775 0.13621 0.00000 0.13898 1.79385 A32 2.09708 -0.02923 -0.09384 0.00000 -0.09108 2.00600 A33 2.07632 0.00503 0.01344 0.00000 0.01165 2.08797 A34 2.10968 0.02419 0.08018 0.00000 0.07846 2.18815 D1 -0.00071 -0.00034 -0.00255 0.00000 -0.00215 -0.00286 D2 -3.12881 0.00247 0.02720 0.00000 0.02787 -3.10094 D3 3.13895 -0.00056 -0.00623 0.00000 -0.00616 3.13278 D4 0.01085 0.00225 0.02351 0.00000 0.02386 0.03471 D5 0.00403 0.00077 0.00754 0.00000 0.00754 0.01157 D6 3.14152 0.00013 0.00024 0.00000 0.00008 -3.14159 D7 -3.13563 0.00099 0.01122 0.00000 0.01151 -3.12411 D8 0.00186 0.00035 0.00392 0.00000 0.00406 0.00592 D9 -0.00457 -0.00059 -0.00715 0.00000 -0.00756 -0.01213 D10 -3.13799 0.00146 0.00854 0.00000 0.00822 -3.12977 D11 3.12334 -0.00353 -0.03729 0.00000 -0.03911 3.08423 D12 -0.01008 -0.00147 -0.02159 0.00000 -0.02333 -0.03341 D13 -1.52921 0.00332 0.04918 0.00000 0.04804 -1.48116 D14 0.52043 -0.00219 -0.04034 0.00000 -0.04005 0.48038 D15 2.64401 0.00259 0.01803 0.00000 0.01694 2.66095 D16 1.62597 0.00620 0.07910 0.00000 0.07873 1.70469 D17 -2.60758 0.00070 -0.01042 0.00000 -0.00936 -2.61694 D18 -0.48401 0.00547 0.04795 0.00000 0.04763 -0.43638 D19 0.00656 0.00112 0.01193 0.00000 0.01213 0.01869 D20 -3.13650 0.00100 0.01006 0.00000 0.00996 -3.12654 D21 3.14010 -0.00084 -0.00351 0.00000 -0.00272 3.13739 D22 -0.00295 -0.00096 -0.00538 0.00000 -0.00489 -0.00784 D23 -1.01813 -0.00485 -0.03607 0.00000 -0.03643 -1.05456 D24 -3.13122 -0.00641 -0.07345 0.00000 -0.07480 3.07717 D25 1.07841 -0.00359 -0.03177 0.00000 -0.03331 1.04510 D26 2.13163 -0.00281 -0.02039 0.00000 -0.02068 2.11095 D27 0.01854 -0.00436 -0.05777 0.00000 -0.05905 -0.04051 D28 -2.05501 -0.00154 -0.01609 0.00000 -0.01756 -2.07258 D29 -0.00328 -0.00071 -0.00701 0.00000 -0.00704 -0.01032 D30 3.14016 -0.00031 -0.00289 0.00000 -0.00307 3.13709 D31 3.13978 -0.00059 -0.00514 0.00000 -0.00487 3.13491 D32 0.00003 -0.00019 -0.00102 0.00000 -0.00090 -0.00087 D33 -0.00205 -0.00025 -0.00279 0.00000 -0.00304 -0.00510 D34 -3.13954 0.00039 0.00452 0.00000 0.00444 -3.13510 D35 3.13770 -0.00065 -0.00691 0.00000 -0.00702 3.13068 D36 0.00021 -0.00002 0.00040 0.00000 0.00046 0.00067 D37 0.10623 0.00335 0.00836 0.00000 0.00986 0.11609 D38 -3.01954 0.00435 0.04000 0.00000 0.04116 -2.97838 D39 -1.98750 0.00184 0.00968 0.00000 0.01143 -1.97607 D40 1.16991 0.00284 0.04132 0.00000 0.04273 1.21264 D41 2.19759 0.00286 0.00229 0.00000 0.00123 2.19883 D42 -0.92818 0.00386 0.03393 0.00000 0.03253 -0.89565 D43 -1.20378 -0.00420 0.00510 0.00000 0.00409 -1.19969 D44 0.90822 0.00034 0.04031 0.00000 0.03861 0.94682 D45 2.97581 -0.00465 -0.01329 0.00000 -0.01428 2.96153 D46 0.71015 -0.00391 -0.01504 0.00000 -0.01204 0.69811 D47 -2.44757 -0.00512 -0.04729 0.00000 -0.04614 -2.49371 Item Value Threshold Converged? Maximum Force 0.102086 0.000450 NO RMS Force 0.015811 0.000300 NO Maximum Displacement 0.316322 0.001800 NO RMS Displacement 0.070223 0.001200 NO Predicted change in Energy=-4.624447D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.073974 0.816085 0.028674 2 6 0 -2.667516 0.798058 0.039840 3 6 0 -1.933238 2.023429 0.020366 4 6 0 -2.644800 3.234975 -0.024887 5 6 0 -4.045112 3.242132 -0.027886 6 6 0 -4.757427 2.035561 0.001904 7 1 0 -4.634164 -0.115539 0.035194 8 1 0 -2.102225 4.178344 -0.054535 9 1 0 -4.580987 4.187863 -0.058922 10 1 0 -5.844856 2.045252 -0.006647 11 6 0 -1.974553 -0.548173 0.014541 12 1 0 -1.900538 -0.945706 1.084433 13 1 0 -2.679878 -1.280010 -0.514391 14 6 0 -0.422745 2.073842 0.015907 15 1 0 0.025234 1.597024 0.910232 16 1 0 -0.021957 3.096329 -0.064961 17 8 0 0.040278 1.418643 -1.103550 18 16 0 -0.375514 -0.297458 -0.760655 19 8 0 0.409790 -1.404075 -1.099582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406618 0.000000 3 C 2.457742 1.428663 0.000000 4 C 2.810060 2.437883 1.405778 0.000000 5 C 2.426877 2.806395 2.438765 1.400334 0.000000 6 C 1.398194 2.429111 2.824275 2.429508 1.401462 7 H 1.087096 2.168498 3.445345 3.897066 3.409533 8 H 3.898654 3.428527 2.162829 1.088674 2.156853 9 H 3.410809 3.893829 3.420765 2.158234 1.087443 10 H 2.155950 3.413670 3.911772 3.414109 2.161493 11 C 2.503791 1.514324 2.571941 3.842265 4.319193 12 H 2.990378 2.172589 3.154215 4.388919 4.834712 13 H 2.575275 2.150742 3.428724 4.541579 4.748718 14 C 3.861812 2.582092 1.511341 2.507474 3.806358 15 H 4.265034 2.940550 2.193011 3.269008 4.489339 16 H 4.650497 3.505998 2.193489 2.626811 4.025967 17 O 4.309533 3.004100 2.350259 3.416463 4.601366 18 S 3.942287 2.663498 2.902243 4.262522 5.150882 19 O 5.128958 3.951896 4.300214 5.657409 6.525482 6 7 8 9 10 6 C 0.000000 7 H 2.154886 0.000000 8 H 3.412449 4.985599 0.000000 9 H 2.160379 4.304759 2.478784 0.000000 10 H 1.087506 2.477205 4.308093 2.488148 0.000000 11 C 3.797398 2.694648 4.728746 5.406379 4.658921 12 H 4.268681 3.043483 5.252982 5.903016 5.068918 13 H 3.946617 2.340357 5.508066 5.806833 4.618686 14 C 4.334874 4.746558 2.693427 4.665368 5.422234 15 H 4.887865 5.040690 3.481389 5.372986 5.958149 16 H 4.853286 5.621262 2.344863 4.687882 5.917290 17 O 4.961914 5.049837 3.647836 5.487797 6.019189 18 S 5.022513 4.336192 4.849014 6.188419 5.997542 19 O 6.304324 5.328181 6.210132 7.567073 7.225853 11 12 13 14 15 11 C 0.000000 12 H 1.143756 0.000000 13 H 1.145792 1.809798 0.000000 14 C 3.046814 3.527505 4.077278 0.000000 15 H 3.066478 3.194436 4.198156 1.108087 0.000000 16 H 4.135378 4.603067 5.139931 1.101205 1.789174 17 O 3.029528 3.760875 3.876736 1.377266 2.021724 18 S 1.794635 2.479974 2.517171 2.495664 2.557640 19 O 2.767477 3.212108 3.147045 3.746109 3.632331 16 17 18 19 16 H 0.000000 17 O 1.974126 0.000000 18 S 3.482353 1.798738 0.000000 19 O 4.637939 2.846803 1.398633 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 -1.722842 -1.523891 -0.016836 2 6 0 -0.604338 -0.706440 0.226674 3 6 0 -0.744660 0.715148 0.248419 4 6 0 -2.013267 1.271012 0.007870 5 6 0 -3.121903 0.448078 -0.225882 6 6 0 -2.977109 -0.945853 -0.235086 7 1 0 -1.616267 -2.605462 -0.041841 8 1 0 -2.136718 2.352663 0.006449 9 1 0 -4.097469 0.893370 -0.406214 10 1 0 -3.839408 -1.581303 -0.423003 11 6 0 0.741126 -1.378477 0.403503 12 1 0 0.851202 -1.703390 1.494600 13 1 0 0.706829 -2.360746 -0.185402 14 6 0 0.418221 1.649966 0.489202 15 1 0 0.900170 1.490606 1.474183 16 1 0 0.144965 2.713701 0.408890 17 8 0 1.361543 1.447845 -0.493728 18 16 0 1.987439 -0.194895 -0.112782 19 8 0 3.317994 -0.605142 -0.245062 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2952900 0.7042539 0.5599567 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 339.1429696881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\end_pm6_min1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.003168 -0.000320 0.006601 Ang= -0.84 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) = -0.106873321840E-02 A.U. after 20 cycles NFock= 19 Conv=0.65D-08 -V/T= 1.0000 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 0.004896385 0.005896662 -0.000147655 2 6 0.012680351 -0.001453174 -0.001636909 3 6 -0.018436627 -0.003452016 0.006335494 4 6 -0.001930136 -0.006615104 0.001756366 5 6 0.000661549 -0.003612269 -0.000071544 6 6 0.003585249 0.002354389 -0.000408877 7 1 0.000279350 -0.000055162 0.000387024 8 1 0.000013468 0.000279504 -0.000259444 9 1 -0.000113328 0.000155594 -0.000013072 10 1 -0.000475759 0.000292940 0.000275091 11 6 -0.039933669 0.014332576 0.015631113 12 1 0.002833285 0.004897392 -0.020066365 13 1 0.019373175 0.008090680 0.007919689 14 6 -0.011074238 0.018467748 0.018460469 15 1 -0.001854611 0.005538986 0.007946940 16 1 -0.000575216 0.006363787 0.002558290 17 8 -0.003602050 -0.034634155 -0.016803447 18 16 0.031430464 0.002035503 -0.015739772 19 8 0.002242358 -0.018883881 -0.006123390 ------------------------------------------------------------------- Cartesian Forces: Max 0.039933669 RMS 0.011671855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042341499 RMS 0.008177431 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00869 0.01125 0.01456 0.01861 0.02153 Eigenvalues --- 0.02154 0.02155 0.02155 0.02155 0.02156 Eigenvalues --- 0.02397 0.02851 0.05170 0.06580 0.07533 Eigenvalues --- 0.07665 0.10047 0.10508 0.10937 0.11521 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16288 Eigenvalues --- 0.19654 0.21155 0.22000 0.22590 0.23821 Eigenvalues --- 0.24516 0.24664 0.27473 0.27755 0.29890 Eigenvalues --- 0.33432 0.33712 0.33720 0.33726 0.34289 Eigenvalues --- 0.37230 0.37230 0.37570 0.38162 0.41384 Eigenvalues --- 0.42254 0.45931 0.46440 0.46464 0.46476 Eigenvalues --- 0.51427 RFO step: Lambda=-2.41694408D-02 EMin= 8.68589466D-03 Quartic linear search produced a step of -0.06815. Iteration 1 RMS(Cart)= 0.06135998 RMS(Int)= 0.00271774 Iteration 2 RMS(Cart)= 0.00283249 RMS(Int)= 0.00085455 Iteration 3 RMS(Cart)= 0.00000521 RMS(Int)= 0.00085454 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65812 -0.00382 -0.00098 -0.00465 -0.00565 2.65247 R2 2.64220 -0.00210 -0.00029 -0.00261 -0.00275 2.63945 R3 2.05431 -0.00009 0.00107 -0.00343 -0.00235 2.05196 R4 2.69978 -0.01781 -0.00286 -0.02680 -0.02985 2.66993 R5 2.86166 -0.00941 0.00225 -0.03402 -0.03098 2.83068 R6 2.65654 -0.00505 -0.00089 -0.00769 -0.00872 2.64781 R7 2.85602 -0.00015 0.00247 -0.01053 -0.00895 2.84707 R8 2.64625 -0.00495 -0.00048 -0.00803 -0.00849 2.63776 R9 2.05730 0.00026 0.00094 -0.00213 -0.00118 2.05611 R10 2.64838 -0.00723 -0.00055 -0.01166 -0.01204 2.63633 R11 2.05497 0.00019 0.00106 -0.00263 -0.00157 2.05340 R12 2.05509 0.00048 0.00104 -0.00184 -0.00080 2.05429 R13 2.16139 -0.02029 -0.00633 -0.02994 -0.03627 2.12511 R14 2.16523 -0.02075 -0.00651 -0.03057 -0.03708 2.12815 R15 3.39137 0.01765 -0.02188 0.08344 0.06175 3.45312 R16 2.09398 0.00328 -0.00327 0.01727 0.01400 2.10798 R17 2.08097 0.00551 -0.00268 0.02082 0.01814 2.09912 R18 2.60266 0.04234 0.01396 0.09852 0.11294 2.71559 R19 3.39912 -0.00609 0.00795 -0.05443 -0.04694 3.35218 R20 2.64303 0.01768 0.02330 -0.03338 -0.01008 2.63296 A1 2.09449 0.00314 0.00001 0.01288 0.01279 2.10728 A2 2.09927 -0.00184 -0.00023 -0.00719 -0.00737 2.09190 A3 2.08940 -0.00130 0.00022 -0.00571 -0.00543 2.08397 A4 2.09763 -0.00379 -0.00016 -0.01617 -0.01663 2.08100 A5 2.05874 -0.00212 0.00155 -0.01129 -0.00917 2.04957 A6 2.12596 0.00584 -0.00134 0.02681 0.02518 2.15113 A7 2.07087 0.00414 0.00106 0.01053 0.01216 2.08303 A8 2.14400 -0.00563 -0.00220 -0.01438 -0.01856 2.12544 A9 2.06808 0.00148 0.00115 0.00350 0.00595 2.07403 A10 2.10672 0.00105 -0.00056 0.00493 0.00403 2.11075 A11 2.08911 -0.00039 0.00022 -0.00160 -0.00121 2.08790 A12 2.08735 -0.00067 0.00034 -0.00334 -0.00283 2.08452 A13 2.09880 -0.00296 -0.00020 -0.00919 -0.00943 2.08937 A14 2.09126 0.00150 0.00015 0.00456 0.00473 2.09599 A15 2.09311 0.00146 0.00005 0.00464 0.00471 2.09781 A16 2.09769 -0.00162 -0.00014 -0.00325 -0.00330 2.09439 A17 2.09059 0.00110 0.00018 0.00278 0.00290 2.09349 A18 2.09485 0.00052 -0.00003 0.00044 0.00036 2.09521 A19 1.89967 -0.00210 0.00046 0.01495 0.01568 1.91535 A20 1.86904 -0.00028 0.00187 0.00585 0.00848 1.87751 A21 1.86581 0.01816 0.00208 0.07398 0.07672 1.94253 A22 1.82312 0.00248 0.00405 -0.01291 -0.01050 1.81263 A23 1.97681 -0.00523 -0.00301 -0.02986 -0.03568 1.94113 A24 2.02452 -0.01302 -0.00517 -0.04920 -0.05514 1.96938 A25 1.96852 -0.00203 -0.00261 -0.02507 -0.02876 1.93976 A26 1.97680 -0.00382 -0.00296 -0.01165 -0.01360 1.96320 A27 1.89920 -0.00246 0.00045 0.00924 0.00791 1.90711 A28 1.88775 -0.00156 0.00110 -0.02671 -0.02670 1.86105 A29 1.89166 0.00209 0.00091 0.03642 0.03886 1.93053 A30 1.83348 0.00881 0.00350 0.02382 0.02700 1.86048 A31 1.79385 0.01460 -0.00947 0.12691 0.11795 1.91180 A32 2.00600 -0.02533 0.00621 -0.10925 -0.10446 1.90154 A33 2.08797 0.00262 -0.00079 0.01173 0.01107 2.09904 A34 2.18815 0.02264 -0.00535 0.09530 0.09006 2.27821 D1 -0.00286 0.00193 0.00015 0.00838 0.00815 0.00529 D2 -3.10094 0.00354 -0.00190 0.02408 0.02124 -3.07970 D3 3.13278 0.00069 0.00042 0.00543 0.00582 3.13861 D4 0.03471 0.00230 -0.00163 0.02113 0.01891 0.05362 D5 0.01157 0.00031 -0.00051 0.00510 0.00449 0.01606 D6 -3.14159 -0.00046 -0.00001 0.00101 0.00115 -3.14044 D7 -3.12411 0.00154 -0.00078 0.00803 0.00682 -3.11729 D8 0.00592 0.00078 -0.00028 0.00395 0.00348 0.00940 D9 -0.01213 -0.00329 0.00052 -0.01924 -0.01813 -0.03026 D10 -3.12977 -0.00298 -0.00056 -0.00210 -0.00191 -3.13167 D11 3.08423 -0.00518 0.00267 -0.03658 -0.03297 3.05126 D12 -0.03341 -0.00487 0.00159 -0.01944 -0.01676 -0.05016 D13 -1.48116 -0.00277 -0.00327 0.00298 0.00101 -1.48016 D14 0.48038 -0.00104 0.00273 -0.00200 0.00064 0.48103 D15 2.66095 -0.00614 -0.00115 -0.01412 -0.01423 2.64672 D16 1.70469 -0.00087 -0.00537 0.02010 0.01581 1.72051 D17 -2.61694 0.00086 0.00064 0.01512 0.01544 -2.60150 D18 -0.43638 -0.00425 -0.00325 0.00300 0.00058 -0.43580 D19 0.01869 0.00248 -0.00083 0.01704 0.01592 0.03461 D20 -3.12654 0.00120 -0.00068 0.01338 0.01275 -3.11379 D21 3.13739 0.00208 0.00019 0.00039 -0.00016 3.13722 D22 -0.00784 0.00080 0.00033 -0.00327 -0.00334 -0.01118 D23 -1.05456 -0.00839 0.00248 -0.13563 -0.13179 -1.18636 D24 3.07717 -0.00169 0.00510 -0.07086 -0.06565 3.01151 D25 1.04510 -0.00875 0.00227 -0.09947 -0.09615 0.94895 D26 2.11095 -0.00812 0.00141 -0.11861 -0.11574 1.99521 D27 -0.04051 -0.00142 0.00402 -0.05383 -0.04960 -0.09011 D28 -2.07258 -0.00848 0.00120 -0.08245 -0.08009 -2.15267 D29 -0.01032 -0.00021 0.00048 -0.00368 -0.00309 -0.01340 D30 3.13709 -0.00080 0.00021 -0.00522 -0.00480 3.13229 D31 3.13491 0.00107 0.00033 -0.00003 0.00008 3.13499 D32 -0.00087 0.00048 0.00006 -0.00157 -0.00164 -0.00250 D33 -0.00510 -0.00116 0.00021 -0.00747 -0.00700 -0.01209 D34 -3.13510 -0.00039 -0.00030 -0.00339 -0.00367 -3.13877 D35 3.13068 -0.00056 0.00048 -0.00593 -0.00528 3.12539 D36 0.00067 0.00021 -0.00003 -0.00185 -0.00196 -0.00128 D37 0.11609 0.00100 -0.00067 0.01861 0.01862 0.13472 D38 -2.97838 0.00207 -0.00280 0.06464 0.06188 -2.91650 D39 -1.97607 -0.00543 -0.00078 -0.03171 -0.03076 -2.00683 D40 1.21264 -0.00437 -0.00291 0.01432 0.01249 1.22513 D41 2.19883 0.00580 -0.00008 0.04944 0.04864 2.24746 D42 -0.89565 0.00686 -0.00222 0.09547 0.09189 -0.80376 D43 -1.19969 -0.00231 -0.00028 0.04608 0.04822 -1.15147 D44 0.94682 -0.00502 -0.00263 0.04375 0.04254 0.98936 D45 2.96153 -0.00149 0.00097 0.04150 0.04441 3.00594 D46 0.69811 -0.00589 0.00082 -0.06336 -0.06008 0.63803 D47 -2.49371 -0.00775 0.00314 -0.11550 -0.11258 -2.60630 Item Value Threshold Converged? Maximum Force 0.042341 0.000450 NO RMS Force 0.008177 0.000300 NO Maximum Displacement 0.271688 0.001800 NO RMS Displacement 0.060801 0.001200 NO Predicted change in Energy=-1.425030D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.047618 0.829367 0.037463 2 6 0 -2.644099 0.817161 0.050124 3 6 0 -1.943304 2.043936 0.040020 4 6 0 -2.662301 3.245093 -0.019336 5 6 0 -4.058121 3.246272 -0.027027 6 6 0 -4.750817 2.035834 0.008774 7 1 0 -4.596432 -0.107572 0.042247 8 1 0 -2.126613 4.191512 -0.053624 9 1 0 -4.601937 4.186260 -0.064618 10 1 0 -5.837855 2.030323 0.000337 11 6 0 -1.965102 -0.517049 -0.001281 12 1 0 -1.888211 -0.944347 1.036092 13 1 0 -2.654644 -1.229119 -0.535836 14 6 0 -0.437655 2.097632 0.040008 15 1 0 -0.021979 1.730133 1.007732 16 1 0 -0.049371 3.128674 -0.101684 17 8 0 0.064764 1.315574 -1.055901 18 16 0 -0.321230 -0.395262 -0.789900 19 8 0 0.358343 -1.547845 -1.178513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403628 0.000000 3 C 2.429675 1.412868 0.000000 4 C 2.785329 2.428994 1.401162 0.000000 5 C 2.417788 2.811760 2.433631 1.395842 0.000000 6 C 1.396738 2.434160 2.807699 2.413503 1.395088 7 H 1.085852 2.160277 3.415858 3.871049 3.397477 8 H 3.873316 3.415378 2.157418 1.088048 2.150561 9 H 3.403883 3.898349 3.415967 2.156394 1.086612 10 H 2.156067 3.416770 3.894777 3.400029 2.155628 11 C 2.480163 1.497930 2.561411 3.826241 4.306272 12 H 2.967551 2.155553 3.150402 4.389140 4.837357 13 H 2.550767 2.128548 3.398603 4.503931 4.717813 14 C 3.826269 2.551099 1.506606 2.503845 3.798901 15 H 4.237755 2.937014 2.174035 3.212673 4.433943 16 H 4.614342 3.478327 2.187171 2.616819 4.011170 17 O 4.282934 2.968105 2.400811 3.497770 4.667372 18 S 4.008766 2.751605 3.044598 4.396199 5.273244 19 O 5.151914 4.014656 4.436586 5.782753 6.619263 6 7 8 9 10 6 C 0.000000 7 H 2.149220 0.000000 8 H 3.396659 4.958964 0.000000 9 H 2.156823 4.295166 2.475354 0.000000 10 H 1.087085 2.472546 4.294994 2.485916 0.000000 11 C 3.778561 2.663356 4.711621 5.392405 4.635442 12 H 4.258095 3.003728 5.255603 5.907538 5.051845 13 H 3.917966 2.315726 5.467594 5.774108 4.587404 14 C 4.313718 4.707266 2.691780 4.659888 5.400766 15 H 4.842859 5.023440 3.407983 5.306459 5.910108 16 H 4.828054 5.582990 2.333853 4.673941 5.892651 17 O 4.984189 4.995801 3.752028 5.567906 6.038826 18 S 5.115599 4.364926 4.983975 6.311959 6.077918 19 O 6.352632 5.302304 6.354573 7.663230 7.251610 11 12 13 14 15 11 C 0.000000 12 H 1.124561 0.000000 13 H 1.126170 1.771855 0.000000 14 C 3.028425 3.514247 4.039047 0.000000 15 H 3.137462 3.261360 4.250965 1.115496 0.000000 16 H 4.119637 4.611438 5.095713 1.110806 1.785348 17 O 2.931056 3.646613 3.760466 1.437030 2.106648 18 S 1.827311 2.468029 2.490920 2.629985 2.799703 19 O 2.801216 3.211804 3.097210 3.925291 3.958466 16 17 18 19 16 H 0.000000 17 O 2.052045 0.000000 18 S 3.600788 1.773896 0.000000 19 O 4.816183 2.881040 1.393301 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 -1.695141 -1.525114 0.013919 2 6 0 -0.607179 -0.670067 0.249302 3 6 0 -0.814060 0.727558 0.243013 4 6 0 -2.091832 1.231407 -0.033918 5 6 0 -3.168006 0.372281 -0.262235 6 6 0 -2.969436 -1.008245 -0.230817 7 1 0 -1.547098 -2.600827 0.013689 8 1 0 -2.250534 2.307351 -0.065611 9 1 0 -4.154988 0.777937 -0.467260 10 1 0 -3.803176 -1.682304 -0.410471 11 6 0 0.740744 -1.300043 0.422591 12 1 0 0.876175 -1.619191 1.492376 13 1 0 0.738992 -2.269787 -0.149993 14 6 0 0.314698 1.697782 0.476322 15 1 0 0.687377 1.636527 1.525937 16 1 0 0.009734 2.752606 0.308301 17 8 0 1.375295 1.423977 -0.453850 18 16 0 2.075092 -0.168029 -0.103836 19 8 0 3.372619 -0.644877 -0.277981 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3173479 0.6813178 0.5466729 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 338.0774453004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\end_pm6_min1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.009083 0.002544 -0.008237 Ang= 1.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.177660076238E-01 A.U. after 19 cycles NFock= 18 Conv=0.47D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002891532 0.003092095 0.000087663 2 6 0.007519560 -0.003991171 -0.003634685 3 6 -0.002256567 -0.002037457 -0.000068520 4 6 0.000119095 0.000308535 0.002288881 5 6 0.000579192 0.001522491 0.000223479 6 6 -0.000487036 -0.002447855 -0.000304432 7 1 -0.000857480 -0.001088070 0.000358353 8 1 0.000530734 0.001015475 -0.000280198 9 1 -0.000312766 0.000764782 -0.000119937 10 1 -0.000980706 -0.000171554 0.000262136 11 6 -0.020748991 0.008162364 0.010647585 12 1 0.003193900 0.003378068 -0.010453907 13 1 0.012169778 0.002208288 0.003021457 14 6 -0.000272655 -0.000064491 -0.004834230 15 1 -0.000401844 0.000241757 -0.004945371 16 1 0.000113340 -0.003155249 -0.003216942 17 8 -0.016196935 -0.013014908 0.024851133 18 16 0.022194836 0.025222576 -0.008309032 19 8 -0.001013923 -0.019945676 -0.005573435 ------------------------------------------------------------------- Cartesian Forces: Max 0.025222576 RMS 0.008145016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019377460 RMS 0.004745961 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.67D-02 DEPred=-1.43D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 4.12D-01 DXNew= 8.4853D-01 1.2356D+00 Trust test= 1.17D+00 RLast= 4.12D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00841 0.01115 0.01440 0.01786 0.02152 Eigenvalues --- 0.02154 0.02154 0.02155 0.02156 0.02156 Eigenvalues --- 0.02310 0.02630 0.04858 0.06545 0.07067 Eigenvalues --- 0.07526 0.07729 0.10880 0.11390 0.11702 Eigenvalues --- 0.13399 0.15998 0.16000 0.16000 0.16001 Eigenvalues --- 0.19840 0.21397 0.21999 0.22573 0.23787 Eigenvalues --- 0.24343 0.24578 0.27668 0.27751 0.31275 Eigenvalues --- 0.33711 0.33720 0.33724 0.33828 0.35677 Eigenvalues --- 0.37223 0.37230 0.37850 0.40637 0.42125 Eigenvalues --- 0.42580 0.45513 0.46438 0.46471 0.48475 Eigenvalues --- 0.53024 RFO step: Lambda=-1.69345787D-02 EMin= 8.41354079D-03 Quartic linear search produced a step of 0.63883. Iteration 1 RMS(Cart)= 0.07523579 RMS(Int)= 0.00561058 Iteration 2 RMS(Cart)= 0.00646981 RMS(Int)= 0.00274348 Iteration 3 RMS(Cart)= 0.00002499 RMS(Int)= 0.00274340 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00274340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65247 0.00410 -0.00361 0.01377 0.00988 2.66235 R2 2.63945 -0.00020 -0.00176 0.00051 -0.00094 2.63851 R3 2.05196 0.00137 -0.00150 0.00463 0.00313 2.05509 R4 2.66993 -0.00617 -0.01907 -0.01600 -0.03606 2.63387 R5 2.83068 -0.00522 -0.01979 -0.02505 -0.04481 2.78587 R6 2.64781 0.00124 -0.00557 0.00422 -0.00165 2.64616 R7 2.84707 -0.00265 -0.00572 -0.01791 -0.02413 2.82294 R8 2.63776 0.00086 -0.00542 0.00365 -0.00149 2.63627 R9 2.05611 0.00115 -0.00076 0.00383 0.00308 2.05919 R10 2.63633 0.00246 -0.00769 0.00958 0.00247 2.63880 R11 2.05340 0.00082 -0.00100 0.00228 0.00128 2.05468 R12 2.05429 0.00098 -0.00051 0.00297 0.00247 2.05676 R13 2.12511 -0.01071 -0.02317 -0.03397 -0.05715 2.06797 R14 2.12815 -0.01028 -0.02369 -0.03209 -0.05577 2.07238 R15 3.45312 0.00714 0.03945 0.04316 0.08258 3.53570 R16 2.10798 -0.00452 0.00894 -0.01375 -0.00480 2.10318 R17 2.09912 -0.00248 0.01159 -0.00651 0.00508 2.10420 R18 2.71559 -0.01112 0.07215 -0.06833 0.00452 2.72011 R19 3.35218 -0.01664 -0.02999 -0.12961 -0.15944 3.19274 R20 2.63296 0.01756 -0.00644 0.03735 0.03091 2.66387 A1 2.10728 0.00037 0.00817 0.00196 0.00933 2.11661 A2 2.09190 0.00001 -0.00471 0.00095 -0.00338 2.08852 A3 2.08397 -0.00038 -0.00347 -0.00284 -0.00592 2.07805 A4 2.08100 -0.00088 -0.01063 -0.00704 -0.01730 2.06370 A5 2.04957 0.00279 -0.00586 0.01762 0.01487 2.06444 A6 2.15113 -0.00195 0.01608 -0.00971 0.00286 2.15399 A7 2.08303 0.00234 0.00777 0.01258 0.02125 2.10428 A8 2.12544 -0.00435 -0.01185 -0.02879 -0.04490 2.08054 A9 2.07403 0.00200 0.00380 0.01664 0.02372 2.09776 A10 2.11075 -0.00055 0.00257 -0.00474 -0.00296 2.10779 A11 2.08790 0.00032 -0.00077 0.00283 0.00245 2.09035 A12 2.08452 0.00023 -0.00181 0.00193 0.00052 2.08504 A13 2.08937 -0.00076 -0.00603 -0.00241 -0.00834 2.08103 A14 2.09599 0.00026 0.00302 0.00015 0.00313 2.09912 A15 2.09781 0.00049 0.00301 0.00226 0.00522 2.10303 A16 2.09439 -0.00054 -0.00211 -0.00025 -0.00224 2.09215 A17 2.09349 0.00009 0.00186 -0.00151 0.00028 2.09377 A18 2.09521 0.00045 0.00023 0.00187 0.00203 2.09723 A19 1.91535 0.00166 0.01002 0.03236 0.04261 1.95796 A20 1.87751 0.00128 0.00541 0.03098 0.04154 1.91905 A21 1.94253 0.00808 0.04901 0.05351 0.10147 2.04400 A22 1.81263 0.00158 -0.00671 0.00789 -0.00725 1.80537 A23 1.94113 -0.00550 -0.02280 -0.04807 -0.07624 1.86489 A24 1.96938 -0.00730 -0.03523 -0.07611 -0.11453 1.85485 A25 1.93976 0.00227 -0.01837 0.01337 -0.00593 1.93383 A26 1.96320 -0.00068 -0.00869 0.01892 0.01227 1.97547 A27 1.90711 0.00267 0.00506 0.01944 0.02114 1.92826 A28 1.86105 0.00101 -0.01706 0.01738 -0.00065 1.86040 A29 1.93053 -0.00483 0.02483 -0.04068 -0.01291 1.91762 A30 1.86048 -0.00078 0.01725 -0.03178 -0.01549 1.84499 A31 1.91180 0.01173 0.07535 0.10734 0.18777 2.09957 A32 1.90154 -0.01284 -0.06673 -0.08596 -0.15569 1.74585 A33 2.09904 -0.00662 0.00707 -0.03690 -0.02985 2.06919 A34 2.27821 0.01938 0.05753 0.11621 0.16954 2.44775 D1 0.00529 0.00018 0.00521 0.00158 0.00644 0.01173 D2 -3.07970 0.00084 0.01357 -0.01474 -0.00269 -3.08239 D3 3.13861 0.00016 0.00372 0.01136 0.01517 -3.12941 D4 0.05362 0.00083 0.01208 -0.00496 0.00604 0.05966 D5 0.01606 0.00020 0.00287 -0.00267 -0.00008 0.01597 D6 -3.14044 0.00012 0.00073 0.00582 0.00668 -3.13375 D7 -3.11729 0.00022 0.00436 -0.01242 -0.00877 -3.12607 D8 0.00940 0.00014 0.00222 -0.00393 -0.00200 0.00739 D9 -0.03026 -0.00061 -0.01158 0.00117 -0.00965 -0.03990 D10 -3.13167 -0.00026 -0.00122 -0.01174 -0.01248 3.13903 D11 3.05126 -0.00115 -0.02107 0.01943 0.00035 3.05160 D12 -0.05016 -0.00080 -0.01070 0.00652 -0.00249 -0.05265 D13 -1.48016 -0.00104 0.00064 0.00964 0.01232 -1.46783 D14 0.48103 0.00229 0.00041 0.05079 0.04996 0.53099 D15 2.64672 -0.00076 -0.00909 0.01124 0.00290 2.64962 D16 1.72051 -0.00039 0.01010 -0.00754 0.00336 1.72386 D17 -2.60150 0.00293 0.00987 0.03361 0.04100 -2.56050 D18 -0.43580 -0.00011 0.00037 -0.00594 -0.00607 -0.44187 D19 0.03461 0.00063 0.01017 -0.00310 0.00649 0.04111 D20 -3.11379 0.00046 0.00814 0.00054 0.00854 -3.10525 D21 3.13722 0.00015 -0.00010 0.00837 0.00777 -3.13819 D22 -0.01118 -0.00002 -0.00213 0.01202 0.00981 -0.00137 D23 -1.18636 -0.00135 -0.08419 -0.03549 -0.11743 -1.30378 D24 3.01151 -0.00376 -0.04194 -0.07981 -0.12077 2.89074 D25 0.94895 -0.00412 -0.06142 -0.06467 -0.12330 0.82565 D26 1.99521 -0.00101 -0.07394 -0.04825 -0.12020 1.87501 D27 -0.09011 -0.00342 -0.03169 -0.09257 -0.12355 -0.21366 D28 -2.15267 -0.00379 -0.05117 -0.07743 -0.12608 -2.27875 D29 -0.01340 -0.00018 -0.00197 0.00239 0.00073 -0.01268 D30 3.13229 -0.00016 -0.00307 0.00193 -0.00081 3.13148 D31 3.13499 -0.00001 0.00005 -0.00125 -0.00132 3.13367 D32 -0.00250 0.00001 -0.00105 -0.00171 -0.00285 -0.00536 D33 -0.01209 -0.00018 -0.00447 0.00076 -0.00337 -0.01546 D34 -3.13877 -0.00010 -0.00234 -0.00771 -0.01014 3.13428 D35 3.12539 -0.00020 -0.00338 0.00122 -0.00184 3.12356 D36 -0.00128 -0.00011 -0.00125 -0.00726 -0.00860 -0.00988 D37 0.13472 0.00330 0.01190 0.03135 0.04493 0.17965 D38 -2.91650 0.00305 0.03953 0.09288 0.12736 -2.78914 D39 -2.00683 -0.00066 -0.01965 -0.01415 -0.02567 -2.03249 D40 1.22513 -0.00092 0.00798 0.04738 0.05676 1.28190 D41 2.24746 0.00566 0.03107 0.05643 0.08400 2.33146 D42 -0.80376 0.00540 0.05870 0.11796 0.16643 -0.63733 D43 -1.15147 -0.00305 0.03080 0.00490 0.03928 -1.11220 D44 0.98936 -0.00159 0.02717 0.00801 0.03738 1.02674 D45 3.00594 -0.00329 0.02837 -0.00993 0.02186 3.02779 D46 0.63803 -0.00228 -0.03838 -0.03075 -0.05921 0.57882 D47 -2.60630 -0.00410 -0.07192 -0.11323 -0.19489 -2.80119 Item Value Threshold Converged? Maximum Force 0.019377 0.000450 NO RMS Force 0.004746 0.000300 NO Maximum Displacement 0.293801 0.001800 NO RMS Displacement 0.073701 0.001200 NO Predicted change in Energy=-1.165674D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.037415 0.847347 0.033522 2 6 0 -2.628593 0.844774 0.042988 3 6 0 -1.966839 2.071439 0.046242 4 6 0 -2.688687 3.270113 -0.007872 5 6 0 -4.083695 3.263303 -0.016828 6 6 0 -4.759922 2.041946 0.013506 7 1 0 -4.577426 -0.096573 0.042324 8 1 0 -2.157128 4.220835 -0.038971 9 1 0 -4.636159 4.199206 -0.049503 10 1 0 -5.848074 2.019189 0.013902 11 6 0 -1.932028 -0.453310 -0.012681 12 1 0 -1.835443 -0.913103 0.975651 13 1 0 -2.535030 -1.177880 -0.573073 14 6 0 -0.473229 2.093875 0.059599 15 1 0 -0.082955 1.827521 1.067275 16 1 0 -0.047485 3.091312 -0.192853 17 8 0 0.052948 1.185025 -0.924811 18 16 0 -0.230118 -0.475126 -0.789670 19 8 0 0.283096 -1.703318 -1.253669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408857 0.000000 3 C 2.405380 1.393785 0.000000 4 C 2.773189 2.426616 1.400290 0.000000 5 C 2.416923 2.823151 2.430144 1.395054 0.000000 6 C 1.396239 2.444720 2.793431 2.408084 1.396394 7 H 1.087508 2.164274 3.393443 3.860625 3.396474 8 H 3.862791 3.409807 2.159484 1.089676 2.151515 9 H 3.405928 3.910383 3.414942 2.158147 1.087290 10 H 2.156869 3.427121 3.881722 3.398090 2.159120 11 C 2.475177 1.474219 2.525676 3.799530 4.294520 12 H 2.972452 2.142213 3.128667 4.381168 4.845825 13 H 2.593582 2.116463 3.356259 4.486391 4.736231 14 C 3.775968 2.491209 1.493838 2.509251 3.795901 15 H 4.203230 2.914658 2.156623 3.166520 4.386647 16 H 4.583249 3.429967 2.186602 2.653702 4.043706 17 O 4.214677 2.871074 2.410023 3.564397 4.717572 18 S 4.113647 2.861492 3.193735 4.547810 5.424315 19 O 5.179727 4.080689 4.582660 5.926088 6.727999 6 7 8 9 10 6 C 0.000000 7 H 2.146485 0.000000 8 H 3.394827 4.950198 0.000000 9 H 2.161726 4.297162 2.479148 0.000000 10 H 1.088390 2.468158 4.298037 2.495042 0.000000 11 C 3.771468 2.669909 4.679635 5.381411 4.631347 12 H 4.267390 3.009367 5.243115 5.918670 5.062065 13 H 3.957461 2.391509 5.438217 5.796717 4.641341 14 C 4.287256 4.652181 2.714625 4.666295 5.375558 15 H 4.799003 4.995291 3.354687 5.253927 5.863696 16 H 4.832269 5.544212 2.397935 4.722701 5.902460 17 O 4.977798 4.900837 3.858146 5.642621 6.033165 18 S 5.244031 4.442364 5.131176 6.466098 6.199093 19 O 6.408180 5.280710 6.521179 7.777460 7.283889 11 12 13 14 15 11 C 0.000000 12 H 1.094320 0.000000 13 H 1.096656 1.719906 0.000000 14 C 2.936233 3.425886 3.918632 0.000000 15 H 3.128508 3.254325 4.211396 1.112955 0.000000 16 H 4.018496 4.538451 4.955649 1.113496 1.785035 17 O 2.730614 3.402928 3.522028 1.439420 2.097540 18 S 1.871012 2.425953 2.419380 2.716638 2.961771 19 O 2.830079 3.175298 2.946376 4.088444 4.241179 16 17 18 19 16 H 0.000000 17 O 2.044451 0.000000 18 S 3.620639 1.689524 0.000000 19 O 4.921697 2.916101 1.409660 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 -1.679369 -1.527940 0.045857 2 6 0 -0.614613 -0.628655 0.251909 3 6 0 -0.887497 0.737484 0.209073 4 6 0 -2.178237 1.197105 -0.079978 5 6 0 -3.226734 0.299444 -0.282544 6 6 0 -2.974155 -1.071962 -0.209282 7 1 0 -1.494684 -2.598913 0.085649 8 1 0 -2.369595 2.267956 -0.143651 9 1 0 -4.227816 0.665411 -0.497256 10 1 0 -3.782355 -1.785594 -0.358060 11 6 0 0.739304 -1.180571 0.440642 12 1 0 0.924637 -1.474727 1.478265 13 1 0 0.840307 -2.121782 -0.113051 14 6 0 0.224897 1.710223 0.427956 15 1 0 0.506926 1.752578 1.503751 16 1 0 -0.036167 2.749858 0.126496 17 8 0 1.371446 1.350864 -0.364645 18 16 0 2.178720 -0.106540 -0.083974 19 8 0 3.423259 -0.720980 -0.330400 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4011110 0.6560493 0.5330298 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 337.9502543124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\end_pm6_min1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 0.011393 0.001674 -0.007598 Ang= 1.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.310709633920E-01 A.U. after 19 cycles NFock= 18 Conv=0.40D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005760714 0.000477826 0.000122302 2 6 -0.007832753 -0.004940156 -0.004074132 3 6 0.005630521 0.006592091 -0.002000759 4 6 -0.001672114 0.004855537 0.001694666 5 6 0.002532319 0.002187166 0.000229125 6 6 0.000052030 -0.004784563 0.000134417 7 1 -0.000213818 -0.000747046 -0.000065251 8 1 0.000262621 0.000024560 -0.000001974 9 1 -0.000129346 0.000065717 -0.000072797 10 1 -0.000149161 -0.000099642 0.000006171 11 6 0.001982484 -0.009878215 -0.000805569 12 1 0.001855459 0.000511157 0.005880393 13 1 -0.003040862 -0.004998237 -0.003326540 14 6 0.005016094 0.002264946 -0.002579713 15 1 0.000697503 -0.002016640 -0.003992891 16 1 -0.000553986 -0.004441617 -0.003167003 17 8 -0.003624207 -0.003548886 0.014068421 18 16 0.019169007 0.024283899 -0.001405666 19 8 -0.014221079 -0.005807898 -0.000643201 ------------------------------------------------------------------- Cartesian Forces: Max 0.024283899 RMS 0.005881134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021363103 RMS 0.003832764 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.33D-02 DEPred=-1.17D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 6.06D-01 DXNew= 1.4270D+00 1.8174D+00 Trust test= 1.14D+00 RLast= 6.06D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00745 0.01083 0.01267 0.01591 0.02026 Eigenvalues --- 0.02153 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02290 0.04438 0.06080 0.06886 Eigenvalues --- 0.07066 0.07712 0.11598 0.11769 0.12133 Eigenvalues --- 0.13283 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.19756 0.21364 0.21998 0.22555 0.23844 Eigenvalues --- 0.24549 0.25115 0.27690 0.28109 0.33090 Eigenvalues --- 0.33711 0.33720 0.33726 0.34029 0.36834 Eigenvalues --- 0.37225 0.37253 0.37984 0.41495 0.42100 Eigenvalues --- 0.42674 0.46246 0.46436 0.46967 0.47869 Eigenvalues --- 0.54737 RFO step: Lambda=-7.90834421D-03 EMin= 7.44661700D-03 Quartic linear search produced a step of 0.23725. Iteration 1 RMS(Cart)= 0.04725291 RMS(Int)= 0.00623757 Iteration 2 RMS(Cart)= 0.00488783 RMS(Int)= 0.00353405 Iteration 3 RMS(Cart)= 0.00012942 RMS(Int)= 0.00353295 Iteration 4 RMS(Cart)= 0.00000277 RMS(Int)= 0.00353295 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00353295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66235 0.00315 0.00234 0.00683 0.00889 2.67124 R2 2.63851 -0.00175 -0.00022 -0.00595 -0.00604 2.63247 R3 2.05509 0.00075 0.00074 0.00188 0.00263 2.05772 R4 2.63387 0.01300 -0.00856 0.02400 0.01640 2.65027 R5 2.78587 0.00527 -0.01063 0.01134 0.00045 2.78633 R6 2.64616 0.00314 -0.00039 0.00612 0.00560 2.65176 R7 2.82294 0.00466 -0.00572 0.01604 0.01216 2.83510 R8 2.63627 0.00052 -0.00035 -0.00173 -0.00180 2.63447 R9 2.05919 0.00015 0.00073 0.00019 0.00092 2.06011 R10 2.63880 0.00539 0.00059 0.00835 0.00935 2.64815 R11 2.05468 0.00012 0.00030 -0.00001 0.00030 2.05498 R12 2.05676 0.00015 0.00059 0.00031 0.00089 2.05765 R13 2.06797 0.00526 -0.01356 0.00580 -0.00776 2.06021 R14 2.07238 0.00667 -0.01323 0.00993 -0.00331 2.06907 R15 3.53570 0.00082 0.01959 0.02269 0.04185 3.57755 R16 2.10318 -0.00289 -0.00114 -0.00469 -0.00583 2.09736 R17 2.10420 -0.00347 0.00121 -0.00525 -0.00405 2.10016 R18 2.72011 -0.01052 0.00107 -0.00471 -0.00522 2.71489 R19 3.19274 -0.00951 -0.03783 -0.06165 -0.10022 3.09252 R20 2.66387 0.00009 0.00733 0.00098 0.00832 2.67219 A1 2.11661 -0.00190 0.00221 -0.00504 -0.00339 2.11322 A2 2.08852 0.00076 -0.00080 0.00084 0.00032 2.08884 A3 2.07805 0.00114 -0.00140 0.00419 0.00306 2.08111 A4 2.06370 0.00101 -0.00410 0.00180 -0.00170 2.06200 A5 2.06444 0.00222 0.00353 0.00090 0.00668 2.07112 A6 2.15399 -0.00322 0.00068 -0.00244 -0.00459 2.14940 A7 2.10428 -0.00173 0.00504 -0.00219 0.00260 2.10688 A8 2.08054 0.00052 -0.01065 0.00204 -0.00960 2.07094 A9 2.09776 0.00122 0.00563 0.00058 0.00738 2.10514 A10 2.10779 -0.00158 -0.00070 -0.00489 -0.00586 2.10193 A11 2.09035 0.00056 0.00058 0.00112 0.00184 2.09219 A12 2.08504 0.00101 0.00012 0.00378 0.00403 2.08907 A13 2.08103 0.00235 -0.00198 0.00598 0.00430 2.08533 A14 2.09912 -0.00110 0.00074 -0.00240 -0.00181 2.09731 A15 2.10303 -0.00126 0.00124 -0.00358 -0.00249 2.10055 A16 2.09215 0.00186 -0.00053 0.00472 0.00434 2.09649 A17 2.09377 -0.00103 0.00007 -0.00261 -0.00262 2.09115 A18 2.09723 -0.00083 0.00048 -0.00210 -0.00169 2.09554 A19 1.95796 0.00146 0.01011 0.01208 0.01922 1.97718 A20 1.91905 0.00099 0.00986 0.00142 0.01586 1.93491 A21 2.04400 -0.00485 0.02407 0.00028 0.02352 2.06752 A22 1.80537 0.00049 -0.00172 0.01136 0.00692 1.81229 A23 1.86489 0.00065 -0.01809 -0.01099 -0.02864 1.83625 A24 1.85485 0.00190 -0.02717 -0.01405 -0.04317 1.81168 A25 1.93383 0.00202 -0.00141 0.00563 0.00582 1.93965 A26 1.97547 0.00145 0.00291 0.00630 0.01013 1.98560 A27 1.92826 -0.00015 0.00502 0.01363 0.01332 1.94157 A28 1.86040 0.00138 -0.00015 0.01406 0.01324 1.87364 A29 1.91762 -0.00290 -0.00306 -0.02383 -0.02402 1.89359 A30 1.84499 -0.00207 -0.00368 -0.01792 -0.02118 1.82381 A31 2.09957 0.00218 0.04455 0.05338 0.10104 2.20061 A32 1.74585 0.00613 -0.03694 0.00065 -0.03956 1.70629 A33 2.06919 -0.02136 -0.00708 -0.10822 -0.11086 1.95833 A34 2.44775 0.01457 0.04022 0.08295 0.10931 2.55706 D1 0.01173 -0.00040 0.00153 -0.00647 -0.00444 0.00730 D2 -3.08239 -0.00065 -0.00064 -0.01234 -0.01412 -3.09650 D3 -3.12941 -0.00014 0.00360 -0.00305 0.00108 -3.12833 D4 0.05966 -0.00039 0.00143 -0.00892 -0.00860 0.05106 D5 0.01597 0.00000 -0.00002 -0.00108 -0.00148 0.01449 D6 -3.13375 0.00011 0.00159 0.00169 0.00314 -3.13061 D7 -3.12607 -0.00026 -0.00208 -0.00448 -0.00698 -3.13304 D8 0.00739 -0.00014 -0.00048 -0.00171 -0.00235 0.00504 D9 -0.03990 0.00057 -0.00229 0.01126 0.00875 -0.03115 D10 3.13903 0.00050 -0.00296 -0.00211 -0.00578 3.13324 D11 3.05160 0.00100 0.00008 0.01755 0.01923 3.07083 D12 -0.05265 0.00092 -0.00059 0.00419 0.00470 -0.04796 D13 -1.46783 -0.00052 0.00292 0.00714 0.00900 -1.45883 D14 0.53099 0.00155 0.01185 0.02903 0.03951 0.57050 D15 2.64962 0.00134 0.00069 0.01151 0.01179 2.66141 D16 1.72386 -0.00091 0.00080 0.00081 -0.00130 1.72257 D17 -2.56050 0.00115 0.00973 0.02270 0.02921 -2.53129 D18 -0.44187 0.00094 -0.00144 0.00519 0.00149 -0.44038 D19 0.04111 -0.00042 0.00154 -0.00887 -0.00750 0.03361 D20 -3.10525 -0.00022 0.00203 -0.00709 -0.00521 -3.11046 D21 -3.13819 -0.00036 0.00184 0.00466 0.00695 -3.13124 D22 -0.00137 -0.00016 0.00233 0.00644 0.00925 0.00788 D23 -1.30378 0.00155 -0.02786 -0.03709 -0.06344 -1.36722 D24 2.89074 -0.00264 -0.02865 -0.06341 -0.09194 2.79880 D25 0.82565 -0.00086 -0.02925 -0.05416 -0.08088 0.74477 D26 1.87501 0.00154 -0.02852 -0.05034 -0.07786 1.79715 D27 -0.21366 -0.00265 -0.02931 -0.07667 -0.10635 -0.32001 D28 -2.27875 -0.00087 -0.02991 -0.06741 -0.09529 -2.37404 D29 -0.01268 -0.00009 0.00017 0.00093 0.00142 -0.01126 D30 3.13148 0.00010 -0.00019 0.00293 0.00283 3.13431 D31 3.13367 -0.00029 -0.00031 -0.00084 -0.00087 3.13280 D32 -0.00536 -0.00010 -0.00068 0.00116 0.00055 -0.00481 D33 -0.01546 0.00019 -0.00080 0.00375 0.00294 -0.01253 D34 3.13428 0.00007 -0.00240 0.00097 -0.00170 3.13258 D35 3.12356 0.00000 -0.00044 0.00176 0.00152 3.12508 D36 -0.00988 -0.00012 -0.00204 -0.00102 -0.00311 -0.01299 D37 0.17965 0.00167 0.01066 0.02466 0.03687 0.21652 D38 -2.78914 0.00198 0.03022 0.11398 0.13039 -2.65875 D39 -2.03249 0.00282 -0.00609 0.01757 0.01796 -2.01453 D40 1.28190 0.00313 0.01347 0.10689 0.11148 1.39338 D41 2.33146 0.00118 0.01993 0.01542 0.03856 2.37002 D42 -0.63733 0.00149 0.03949 0.10474 0.13208 -0.50525 D43 -1.11220 0.00054 0.00932 0.06503 0.07368 -1.03851 D44 1.02674 0.00103 0.00887 0.06515 0.07353 1.10027 D45 3.02779 0.00016 0.00519 0.06076 0.06716 3.09495 D46 0.57882 0.00042 -0.01405 -0.04935 -0.05903 0.51979 D47 -2.80119 -0.00710 -0.04624 -0.21228 -0.27797 -3.07916 Item Value Threshold Converged? Maximum Force 0.021363 0.000450 NO RMS Force 0.003833 0.000300 NO Maximum Displacement 0.280576 0.001800 NO RMS Displacement 0.048852 0.001200 NO Predicted change in Energy=-5.888545D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.039081 0.843543 0.021311 2 6 0 -2.625602 0.849511 0.035358 3 6 0 -1.969353 2.088931 0.044064 4 6 0 -2.699194 3.286691 0.001353 5 6 0 -4.093065 3.264210 -0.010182 6 6 0 -4.763112 2.033568 0.007518 7 1 0 -4.574366 -0.104685 0.026872 8 1 0 -2.174287 4.241908 -0.020670 9 1 0 -4.654416 4.195195 -0.036479 10 1 0 -5.851601 2.005035 0.007211 11 6 0 -1.912364 -0.440210 -0.008723 12 1 0 -1.811539 -0.910572 0.969624 13 1 0 -2.471951 -1.175363 -0.596289 14 6 0 -0.469436 2.108678 0.069983 15 1 0 -0.084170 1.906843 1.091086 16 1 0 -0.028314 3.071691 -0.266359 17 8 0 0.079626 1.129156 -0.826153 18 16 0 -0.176578 -0.485921 -0.763046 19 8 0 0.134621 -1.751633 -1.311403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413562 0.000000 3 C 2.415633 1.402463 0.000000 4 C 2.786515 2.438528 1.403253 0.000000 5 C 2.421474 2.826003 2.427834 1.394101 0.000000 6 C 1.393044 2.443710 2.794547 2.414563 1.401341 7 H 1.088898 2.169849 3.405634 3.875352 3.403304 8 H 3.876609 3.422744 2.163676 1.090161 2.153535 9 H 3.408159 3.913420 3.413561 2.156318 1.087446 10 H 2.152786 3.426820 3.883329 3.402991 2.162932 11 C 2.484321 1.474460 2.530334 3.809068 4.298627 12 H 2.989676 2.152544 3.143022 4.398011 4.857385 13 H 2.629318 2.126665 3.364265 4.507632 4.762494 14 C 3.787519 2.497148 1.500270 2.522745 3.804257 15 H 4.232771 2.948117 2.164099 3.151166 4.373383 16 H 4.597135 3.431475 2.197683 2.692860 4.077364 17 O 4.214679 2.852833 2.424203 3.614078 4.757690 18 S 4.159522 2.901473 3.239650 4.602227 5.474410 19 O 5.092235 4.024742 4.584096 5.927777 6.687690 6 7 8 9 10 6 C 0.000000 7 H 2.146655 0.000000 8 H 3.402877 4.965431 0.000000 9 H 2.164806 4.301092 2.480619 0.000000 10 H 1.088862 2.466299 4.304302 2.496390 0.000000 11 C 3.774468 2.683300 4.689454 5.385778 4.636493 12 H 4.278481 3.028440 5.259307 5.929845 5.074357 13 H 3.988890 2.440253 5.455893 5.824040 4.679870 14 C 4.294787 4.663827 2.732289 4.677494 5.383528 15 H 4.804444 5.033951 3.325225 5.234034 5.869216 16 H 4.855000 5.553552 2.456618 4.766123 5.926489 17 O 4.996507 4.889750 3.926595 5.695203 6.053190 18 S 5.289413 4.484401 5.185974 6.518572 6.245322 19 O 6.328910 5.165073 6.551304 7.741129 7.189308 11 12 13 14 15 11 C 0.000000 12 H 1.090215 0.000000 13 H 1.094907 1.719983 0.000000 14 C 2.930028 3.424392 3.903705 0.000000 15 H 3.171834 3.307021 4.248380 1.109873 0.000000 16 H 3.993679 4.534971 4.910976 1.111355 1.789594 17 O 2.664419 3.310862 3.445895 1.436660 2.075435 18 S 1.893158 2.419829 2.402473 2.740738 3.028475 19 O 2.758071 3.114163 2.763638 4.144287 4.382268 16 17 18 19 16 H 0.000000 17 O 2.024465 0.000000 18 S 3.595175 1.636489 0.000000 19 O 4.937926 2.921890 1.414061 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 -1.665796 -1.538922 0.064132 2 6 0 -0.611005 -0.616662 0.251237 3 6 0 -0.908496 0.752020 0.179745 4 6 0 -2.210859 1.188361 -0.107616 5 6 0 -3.240871 0.266318 -0.287692 6 6 0 -2.964021 -1.104140 -0.193058 7 1 0 -1.465308 -2.607370 0.126762 8 1 0 -2.420656 2.255073 -0.188628 9 1 0 -4.249935 0.609457 -0.503530 10 1 0 -3.762931 -1.832356 -0.323697 11 6 0 0.752845 -1.135372 0.463099 12 1 0 0.953758 -1.408959 1.499126 13 1 0 0.905036 -2.068873 -0.088476 14 6 0 0.200304 1.741090 0.387387 15 1 0 0.436288 1.857153 1.465653 16 1 0 -0.021434 2.753348 -0.014202 17 8 0 1.395120 1.335456 -0.299538 18 16 0 2.219159 -0.057877 -0.059370 19 8 0 3.355635 -0.828906 -0.396273 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3746213 0.6548431 0.5305317 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 337.8585281936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\end_pm6_min1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.007410 -0.000070 -0.001542 Ang= 0.87 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) = -0.387282530942E-01 A.U. after 18 cycles NFock= 17 Conv=0.72D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000452571 -0.001089342 0.000251030 2 6 -0.005423783 0.001617165 -0.003522345 3 6 0.005697058 -0.000021589 -0.001421456 4 6 0.000149696 0.000669287 0.001132489 5 6 0.000879169 -0.000556969 0.000037157 6 6 0.000727353 -0.000192562 0.000231637 7 1 0.000514322 -0.000189743 -0.000238608 8 1 0.000051139 -0.000600854 0.000111704 9 1 -0.000276433 -0.000164593 0.000034564 10 1 0.000002563 0.000332169 -0.000117856 11 6 0.005874301 -0.011329891 -0.005385359 12 1 0.000490676 0.000978530 0.007809979 13 1 -0.006101361 -0.004627564 -0.002899983 14 6 -0.002191121 0.002378385 -0.002565869 15 1 0.000092861 -0.001847193 -0.001967364 16 1 -0.001694835 -0.002743879 -0.001890863 17 8 0.003663407 0.002913325 0.005974317 18 16 0.010949391 0.019640649 0.008265371 19 8 -0.013856974 -0.005165331 -0.003838545 ------------------------------------------------------------------- Cartesian Forces: Max 0.019640649 RMS 0.004792563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018738687 RMS 0.003233474 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -7.66D-03 DEPred=-5.89D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 5.00D-01 DXNew= 2.4000D+00 1.4995D+00 Trust test= 1.30D+00 RLast= 5.00D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00469 0.00987 0.01093 0.01383 0.01587 Eigenvalues --- 0.02153 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02281 0.04333 0.05875 0.06788 Eigenvalues --- 0.07101 0.10741 0.11787 0.11866 0.12287 Eigenvalues --- 0.13066 0.15999 0.16000 0.16000 0.16038 Eigenvalues --- 0.18561 0.20612 0.21990 0.22128 0.22651 Eigenvalues --- 0.24013 0.24630 0.27884 0.28919 0.32700 Eigenvalues --- 0.33713 0.33720 0.33729 0.34019 0.36541 Eigenvalues --- 0.37216 0.37227 0.37615 0.40677 0.42165 Eigenvalues --- 0.42381 0.45861 0.46438 0.46688 0.48819 Eigenvalues --- 0.52950 RFO step: Lambda=-7.71302942D-03 EMin= 4.68584533D-03 Quartic linear search produced a step of 0.75996. Iteration 1 RMS(Cart)= 0.04615989 RMS(Int)= 0.02563638 Iteration 2 RMS(Cart)= 0.02332833 RMS(Int)= 0.00928100 Iteration 3 RMS(Cart)= 0.00160637 RMS(Int)= 0.00916540 Iteration 4 RMS(Cart)= 0.00007183 RMS(Int)= 0.00916524 Iteration 5 RMS(Cart)= 0.00000442 RMS(Int)= 0.00916524 Iteration 6 RMS(Cart)= 0.00000028 RMS(Int)= 0.00916524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67124 -0.00199 0.00676 -0.00614 0.00014 2.67138 R2 2.63247 -0.00047 -0.00459 -0.00266 -0.00714 2.62533 R3 2.05772 -0.00009 0.00200 0.00048 0.00247 2.06019 R4 2.65027 0.00494 0.01246 0.00769 0.02377 2.67404 R5 2.78633 0.00205 0.00035 0.00475 0.00483 2.79115 R6 2.65176 -0.00080 0.00426 -0.00342 0.00073 2.65249 R7 2.83510 -0.00112 0.00924 -0.00995 0.00429 2.83939 R8 2.63447 -0.00030 -0.00137 -0.00241 -0.00329 2.63118 R9 2.06011 -0.00050 0.00070 -0.00142 -0.00072 2.05938 R10 2.64815 0.00008 0.00710 -0.00096 0.00674 2.65489 R11 2.05498 0.00000 0.00023 0.00071 0.00093 2.05591 R12 2.05765 -0.00001 0.00068 0.00082 0.00150 2.05915 R13 2.06021 0.00663 -0.00590 0.01477 0.00887 2.06908 R14 2.06907 0.00778 -0.00251 0.01950 0.01699 2.08606 R15 3.57755 -0.00353 0.03180 -0.00768 0.02272 3.60027 R16 2.09736 -0.00144 -0.00443 -0.00747 -0.01189 2.08546 R17 2.10016 -0.00248 -0.00307 -0.01008 -0.01315 2.08700 R18 2.71489 -0.00700 -0.00396 -0.01793 -0.02602 2.68888 R19 3.09252 -0.00262 -0.07616 -0.02229 -0.10132 2.99119 R20 2.67219 0.00306 0.00632 0.03001 0.03633 2.70851 A1 2.11322 -0.00101 -0.00258 -0.00434 -0.00773 2.10548 A2 2.08884 -0.00004 0.00024 -0.00298 -0.00233 2.08651 A3 2.08111 0.00106 0.00233 0.00734 0.01006 2.09118 A4 2.06200 0.00146 -0.00129 0.00633 0.00612 2.06812 A5 2.07112 -0.00068 0.00507 -0.00635 0.00184 2.07297 A6 2.14940 -0.00074 -0.00349 -0.00023 -0.00783 2.14157 A7 2.10688 -0.00172 0.00197 -0.00515 -0.00444 2.10244 A8 2.07094 0.00397 -0.00729 0.01692 0.01026 2.08120 A9 2.10514 -0.00224 0.00561 -0.01173 -0.00563 2.09951 A10 2.10193 -0.00016 -0.00445 -0.00083 -0.00534 2.09659 A11 2.09219 -0.00027 0.00140 -0.00260 -0.00118 2.09101 A12 2.08907 0.00043 0.00306 0.00343 0.00652 2.09558 A13 2.08533 0.00098 0.00326 0.00326 0.00720 2.09253 A14 2.09731 -0.00016 -0.00138 0.00134 -0.00038 2.09693 A15 2.10055 -0.00082 -0.00189 -0.00460 -0.00683 2.09372 A16 2.09649 0.00047 0.00330 0.00082 0.00441 2.10090 A17 2.09115 0.00011 -0.00199 0.00287 0.00072 2.09187 A18 2.09554 -0.00058 -0.00129 -0.00370 -0.00514 2.09040 A19 1.97718 -0.00031 0.01461 -0.00542 0.00181 1.97900 A20 1.93491 0.00042 0.01205 -0.01264 0.00798 1.94289 A21 2.06752 -0.00772 0.01787 -0.03164 -0.01590 2.05163 A22 1.81229 0.00040 0.00526 0.01491 0.01913 1.83142 A23 1.83625 0.00350 -0.02176 0.01347 -0.00364 1.83262 A24 1.81168 0.00507 -0.03280 0.03018 -0.00623 1.80545 A25 1.93965 0.00077 0.00442 0.00200 0.00907 1.94872 A26 1.98560 0.00060 0.00770 -0.00034 0.00824 1.99383 A27 1.94157 -0.00160 0.01012 -0.00363 -0.00264 1.93894 A28 1.87364 0.00144 0.01006 0.02500 0.03380 1.90743 A29 1.89359 -0.00022 -0.01826 -0.02327 -0.03655 1.85704 A30 1.82381 -0.00103 -0.01609 -0.00037 -0.01559 1.80822 A31 2.20061 -0.00386 0.07679 -0.01245 0.06732 2.26793 A32 1.70629 0.00907 -0.03006 0.03666 0.00454 1.71083 A33 1.95833 -0.01874 -0.08425 -0.14610 -0.21377 1.74456 A34 2.55706 0.00789 0.08307 0.04693 0.06993 2.62699 D1 0.00730 -0.00029 -0.00337 -0.00517 -0.00698 0.00032 D2 -3.09650 -0.00126 -0.01073 0.00188 -0.01084 -3.10734 D3 -3.12833 -0.00005 0.00082 -0.00887 -0.00672 -3.13504 D4 0.05106 -0.00102 -0.00653 -0.00183 -0.01058 0.04048 D5 0.01449 -0.00018 -0.00113 0.00194 -0.00005 0.01444 D6 -3.13061 0.00003 0.00239 -0.00182 0.00012 -3.13049 D7 -3.13304 -0.00042 -0.00530 0.00560 -0.00035 -3.13340 D8 0.00504 -0.00022 -0.00179 0.00184 -0.00019 0.00485 D9 -0.03115 0.00070 0.00665 0.00521 0.01078 -0.02038 D10 3.13324 0.00036 -0.00439 0.00360 -0.00350 3.12974 D11 3.07083 0.00172 0.01461 -0.00231 0.01504 3.08587 D12 -0.04796 0.00138 0.00357 -0.00391 0.00076 -0.04720 D13 -1.45883 -0.00040 0.00684 -0.01361 -0.01064 -1.46947 D14 0.57050 0.00019 0.03003 -0.00670 0.02031 0.59081 D15 2.66141 0.00167 0.00896 0.00004 0.00667 2.66809 D16 1.72257 -0.00148 -0.00099 -0.00633 -0.01500 1.70757 D17 -2.53129 -0.00089 0.02220 0.00058 0.01595 -2.51534 D18 -0.44038 0.00059 0.00113 0.00732 0.00231 -0.43806 D19 0.03361 -0.00066 -0.00570 -0.00211 -0.00779 0.02582 D20 -3.11046 -0.00041 -0.00396 -0.00406 -0.00823 -3.11868 D21 -3.13124 -0.00023 0.00528 -0.00009 0.00685 -3.12439 D22 0.00788 0.00003 0.00703 -0.00205 0.00642 0.01430 D23 -1.36722 0.00205 -0.04821 0.03657 -0.00863 -1.37585 D24 2.79880 -0.00085 -0.06987 0.00260 -0.06694 2.73186 D25 0.74477 0.00120 -0.06146 0.00584 -0.05061 0.69416 D26 1.79715 0.00170 -0.05917 0.03487 -0.02290 1.77425 D27 -0.32001 -0.00120 -0.08082 0.00090 -0.08122 -0.40122 D28 -2.37404 0.00085 -0.07242 0.00414 -0.06488 -2.43893 D29 -0.01126 0.00011 0.00108 -0.00143 0.00035 -0.01091 D30 3.13431 0.00018 0.00215 -0.00099 0.00123 3.13554 D31 3.13280 -0.00014 -0.00066 0.00053 0.00080 3.13361 D32 -0.00481 -0.00007 0.00041 0.00097 0.00168 -0.00314 D33 -0.01253 0.00025 0.00223 0.00136 0.00334 -0.00919 D34 3.13258 0.00004 -0.00129 0.00512 0.00316 3.13574 D35 3.12508 0.00019 0.00116 0.00094 0.00248 3.12756 D36 -0.01299 -0.00002 -0.00236 0.00469 0.00230 -0.01069 D37 0.21652 -0.00056 0.02802 0.00234 0.03658 0.25311 D38 -2.65875 0.00055 0.09909 0.11417 0.17988 -2.47887 D39 -2.01453 0.00263 0.01365 0.02189 0.04919 -1.96534 D40 1.39338 0.00374 0.08472 0.13372 0.19249 1.58587 D41 2.37002 -0.00092 0.02930 -0.01036 0.03186 2.40188 D42 -0.50525 0.00019 0.10037 0.10147 0.17515 -0.33010 D43 -1.03851 0.00155 0.05600 0.01993 0.07370 -0.96481 D44 1.10027 0.00133 0.05588 0.00440 0.05936 1.15963 D45 3.09495 0.00238 0.05104 0.02262 0.07497 -3.11326 D46 0.51979 0.00049 -0.04486 -0.01387 -0.05850 0.46129 D47 -3.07916 -0.01115 -0.21125 -0.27988 -0.52339 2.68063 Item Value Threshold Converged? Maximum Force 0.018739 0.000450 NO RMS Force 0.003233 0.000300 NO Maximum Displacement 0.539235 0.001800 NO RMS Displacement 0.065876 0.001200 NO Predicted change in Energy=-9.500323D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.029911 0.824975 0.009209 2 6 0 -2.616653 0.842563 0.036691 3 6 0 -1.957126 2.094482 0.044528 4 6 0 -2.694959 3.287747 0.000703 5 6 0 -4.086615 3.248511 -0.019893 6 6 0 -4.752421 2.011427 -0.010013 7 1 0 -4.555804 -0.130005 0.008997 8 1 0 -2.175456 4.245611 -0.014420 9 1 0 -4.658902 4.173336 -0.048167 10 1 0 -5.841655 1.983117 -0.020638 11 6 0 -1.889063 -0.442575 0.012098 12 1 0 -1.782461 -0.900667 1.000842 13 1 0 -2.423490 -1.194811 -0.593803 14 6 0 -0.455743 2.132936 0.089186 15 1 0 -0.073982 1.954336 1.109111 16 1 0 -0.014045 3.064054 -0.307814 17 8 0 0.107203 1.117976 -0.733961 18 16 0 -0.132369 -0.446637 -0.725272 19 8 0 -0.150729 -1.709802 -1.402309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413634 0.000000 3 C 2.430912 1.415040 0.000000 4 C 2.801323 2.446702 1.403638 0.000000 5 C 2.424373 2.820030 2.422944 1.392361 0.000000 6 C 1.389265 2.435144 2.797061 2.421210 1.404909 7 H 1.090207 2.169554 3.420926 3.891509 3.411062 8 H 3.891055 3.431910 2.162984 1.089778 2.155637 9 H 3.407410 3.907945 3.410253 2.154932 1.087941 10 H 2.150489 3.421226 3.886672 3.406496 2.163651 11 C 2.487955 1.477014 2.538177 3.816398 4.295855 12 H 3.002034 2.159703 3.148962 4.401789 4.854555 13 H 2.650235 2.141432 3.382959 4.529951 4.778960 14 C 3.806814 2.517410 1.502539 2.521013 3.799953 15 H 4.258476 2.975113 2.167766 3.142622 4.364718 16 H 4.608813 3.439080 2.199949 2.707863 4.086900 17 O 4.213533 2.844143 2.412688 3.619358 4.757855 18 S 4.165008 2.900740 3.221741 4.586887 5.457814 19 O 4.844123 3.829630 4.452974 5.780747 6.479748 6 7 8 9 10 6 C 0.000000 7 H 2.150523 0.000000 8 H 3.410623 4.981228 0.000000 9 H 2.164267 4.304956 2.484727 0.000000 10 H 1.089654 2.473778 4.308125 2.489322 0.000000 11 C 3.771131 2.684999 4.697000 5.383519 4.637676 12 H 4.280512 3.044521 5.260170 5.926200 5.082981 13 H 4.005582 2.458443 5.476806 5.840530 4.702297 14 C 4.299541 4.683785 2.726086 4.674254 5.389115 15 H 4.810768 5.063740 3.305822 5.223481 5.877348 16 H 4.863015 5.561471 2.480696 4.782533 5.933965 17 O 4.993826 4.883962 3.938321 5.702745 6.053612 18 S 5.281908 4.495129 5.166886 6.503240 6.244691 19 O 6.079605 4.887968 6.441483 7.534496 6.923388 11 12 13 14 15 11 C 0.000000 12 H 1.094910 0.000000 13 H 1.103897 1.743655 0.000000 14 C 2.948492 3.434247 3.925864 0.000000 15 H 3.200490 3.328914 4.282200 1.103578 0.000000 16 H 3.989296 4.534191 4.901546 1.104394 1.800761 17 O 2.641401 3.264244 3.431186 1.422893 2.032053 18 S 1.905179 2.430723 2.413770 2.724355 3.022092 19 O 2.574532 3.015358 2.466646 4.133307 4.442862 16 17 18 19 16 H 0.000000 17 O 1.995877 0.000000 18 S 3.537404 1.582872 0.000000 19 O 4.899623 2.917112 1.433283 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 -1.631959 -1.547088 0.094278 2 6 0 -0.587577 -0.610169 0.266939 3 6 0 -0.891601 0.767478 0.157421 4 6 0 -2.197651 1.186438 -0.140750 5 6 0 -3.213249 0.247555 -0.301149 6 6 0 -2.926514 -1.122175 -0.177079 7 1 0 -1.418169 -2.612596 0.181098 8 1 0 -2.415367 2.249269 -0.243748 9 1 0 -4.226821 0.572234 -0.526692 10 1 0 -3.723911 -1.854968 -0.297575 11 6 0 0.781391 -1.108372 0.510441 12 1 0 0.978666 -1.340866 1.562038 13 1 0 0.966540 -2.053306 -0.029381 14 6 0 0.202581 1.778466 0.353107 15 1 0 0.422771 1.938343 1.422612 16 1 0 0.010933 2.753140 -0.129559 17 8 0 1.416858 1.341290 -0.246088 18 16 0 2.232276 0.001979 -0.029705 19 8 0 3.142693 -0.995754 -0.509258 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2843900 0.6768669 0.5419062 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 338.9458439670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\end_pm6_min1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.008141 -0.001907 0.001788 Ang= 0.98 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) = -0.468075711948E-01 A.U. after 18 cycles NFock= 17 Conv=0.35D-08 -V/T= 0.9986 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 0.005046106 -0.002464882 0.000357523 2 6 0.001053362 0.007823801 -0.002948875 3 6 -0.000159518 -0.007237866 0.000521405 4 6 0.001535345 -0.002144154 0.000831744 5 6 -0.002527609 -0.002091728 -0.000146247 6 6 -0.000440124 0.005060323 0.000067817 7 1 0.000543595 0.000544835 -0.000207381 8 1 -0.000287241 -0.000357828 0.000066098 9 1 -0.000169135 -0.000177687 0.000075823 10 1 0.000159362 0.000392565 -0.000090548 11 6 0.006868787 -0.003903290 -0.002092303 12 1 -0.000916381 0.001432232 0.004472542 13 1 -0.003696100 -0.001813994 -0.000018729 14 6 -0.011266913 0.002465895 -0.000745097 15 1 0.000175656 0.000874324 0.002862403 16 1 -0.001191538 0.001832467 -0.000749152 17 8 0.015726014 0.007850152 -0.005585119 18 16 -0.006882942 -0.010186502 0.010507477 19 8 -0.003570727 0.002101338 -0.007179381 ------------------------------------------------------------------- Cartesian Forces: Max 0.015726014 RMS 0.004443876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011747242 RMS 0.002549086 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -8.08D-03 DEPred=-9.50D-03 R= 8.50D-01 TightC=F SS= 1.41D+00 RLast= 7.01D-01 DXNew= 2.5218D+00 2.1017D+00 Trust test= 8.50D-01 RLast= 7.01D-01 DXMaxT set to 2.10D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00617 0.01023 0.01105 0.01551 0.01685 Eigenvalues --- 0.02153 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02837 0.04431 0.05900 0.06582 Eigenvalues --- 0.06986 0.08469 0.11563 0.11853 0.12128 Eigenvalues --- 0.13757 0.15976 0.16000 0.16000 0.16003 Eigenvalues --- 0.17505 0.19911 0.21650 0.22000 0.22691 Eigenvalues --- 0.23988 0.24625 0.27928 0.28744 0.32732 Eigenvalues --- 0.33712 0.33719 0.33728 0.34024 0.36005 Eigenvalues --- 0.37165 0.37226 0.37407 0.41558 0.42212 Eigenvalues --- 0.42373 0.45892 0.46452 0.46849 0.48728 Eigenvalues --- 0.55704 RFO step: Lambda=-4.61779695D-03 EMin= 6.17317646D-03 Quartic linear search produced a step of 0.11288. Iteration 1 RMS(Cart)= 0.03710394 RMS(Int)= 0.00203566 Iteration 2 RMS(Cart)= 0.00209804 RMS(Int)= 0.00069060 Iteration 3 RMS(Cart)= 0.00000583 RMS(Int)= 0.00069057 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67138 -0.00303 0.00002 -0.00189 -0.00189 2.66949 R2 2.62533 0.00263 -0.00081 0.00414 0.00333 2.62866 R3 2.06019 -0.00074 0.00028 -0.00027 0.00001 2.06020 R4 2.67404 -0.00656 0.00268 -0.00070 0.00178 2.67582 R5 2.79115 0.00078 0.00054 0.00908 0.00946 2.80061 R6 2.65249 -0.00117 0.00008 0.00234 0.00242 2.65492 R7 2.83939 -0.00364 0.00048 -0.00039 0.00011 2.83950 R8 2.63118 0.00038 -0.00037 0.00274 0.00239 2.63357 R9 2.05938 -0.00045 -0.00008 -0.00024 -0.00033 2.05906 R10 2.65489 -0.00454 0.00076 -0.00315 -0.00237 2.65252 R11 2.05591 -0.00006 0.00011 0.00067 0.00077 2.05668 R12 2.05915 -0.00017 0.00017 0.00030 0.00047 2.05961 R13 2.06908 0.00335 0.00100 0.01413 0.01514 2.08422 R14 2.08606 0.00304 0.00192 0.01456 0.01647 2.10254 R15 3.60027 -0.00341 0.00256 -0.02200 -0.01915 3.58112 R16 2.08546 0.00256 -0.00134 0.00030 -0.00105 2.08441 R17 2.08700 0.00134 -0.00148 -0.00341 -0.00489 2.08211 R18 2.68888 0.00727 -0.00294 -0.00096 -0.00415 2.68472 R19 2.99119 0.01175 -0.01144 0.05056 0.03931 3.03050 R20 2.70851 0.00159 0.00410 0.01267 0.01677 2.72528 A1 2.10548 0.00113 -0.00087 0.00107 0.00012 2.10561 A2 2.08651 -0.00078 -0.00026 -0.00152 -0.00175 2.08476 A3 2.09118 -0.00035 0.00114 0.00045 0.00162 2.09280 A4 2.06812 0.00003 0.00069 0.00390 0.00470 2.07282 A5 2.07297 -0.00301 0.00021 -0.00809 -0.00768 2.06529 A6 2.14157 0.00300 -0.00088 0.00432 0.00310 2.14467 A7 2.10244 -0.00006 -0.00050 -0.00641 -0.00699 2.09545 A8 2.08120 0.00288 0.00116 0.02175 0.02273 2.10393 A9 2.09951 -0.00281 -0.00064 -0.01516 -0.01584 2.08367 A10 2.09659 0.00140 -0.00060 0.00465 0.00404 2.10062 A11 2.09101 -0.00062 -0.00013 -0.00210 -0.00222 2.08879 A12 2.09558 -0.00078 0.00074 -0.00255 -0.00181 2.09377 A13 2.09253 -0.00132 0.00081 -0.00071 0.00010 2.09263 A14 2.09693 0.00090 -0.00004 0.00166 0.00161 2.09854 A15 2.09372 0.00042 -0.00077 -0.00094 -0.00171 2.09201 A16 2.10090 -0.00117 0.00050 -0.00221 -0.00175 2.09915 A17 2.09187 0.00099 0.00008 0.00271 0.00280 2.09467 A18 2.09040 0.00018 -0.00058 -0.00048 -0.00105 2.08936 A19 1.97900 -0.00120 0.00020 -0.00253 -0.00185 1.97714 A20 1.94289 -0.00141 0.00090 -0.01937 -0.01850 1.92439 A21 2.05163 -0.00251 -0.00179 -0.02431 -0.02674 2.02489 A22 1.83142 0.00027 0.00216 0.00779 0.00955 1.84098 A23 1.83262 0.00265 -0.00041 0.02513 0.02483 1.85745 A24 1.80545 0.00290 -0.00070 0.01958 0.01864 1.82410 A25 1.94872 -0.00216 0.00102 -0.00222 -0.00065 1.94807 A26 1.99383 -0.00037 0.00093 -0.01060 -0.01004 1.98379 A27 1.93894 0.00036 -0.00030 0.02331 0.02266 1.96160 A28 1.90743 0.00053 0.00382 0.00559 0.00927 1.91671 A29 1.85704 0.00209 -0.00413 -0.00710 -0.01191 1.84513 A30 1.80822 -0.00009 -0.00176 -0.00914 -0.00994 1.79828 A31 2.26793 -0.00783 0.00760 -0.03024 -0.02470 2.24323 A32 1.71083 0.00402 0.00051 0.05093 0.05021 1.76104 A33 1.74456 -0.00017 -0.02413 -0.02576 -0.05083 1.69373 A34 2.62699 -0.00657 0.00789 -0.05313 -0.04899 2.57800 D1 0.00032 -0.00005 -0.00079 -0.00455 -0.00529 -0.00497 D2 -3.10734 -0.00094 -0.00122 -0.00900 -0.00977 -3.11711 D3 -3.13504 0.00003 -0.00076 -0.00479 -0.00559 -3.14064 D4 0.04048 -0.00086 -0.00119 -0.00923 -0.01007 0.03041 D5 0.01444 -0.00023 -0.00001 -0.00346 -0.00336 0.01109 D6 -3.13049 -0.00003 0.00001 -0.00052 -0.00052 -3.13101 D7 -3.13340 -0.00032 -0.00004 -0.00324 -0.00306 -3.13646 D8 0.00485 -0.00012 -0.00002 -0.00029 -0.00023 0.00463 D9 -0.02038 0.00044 0.00122 0.01267 0.01356 -0.00682 D10 3.12974 -0.00016 -0.00040 -0.01208 -0.01285 3.11689 D11 3.08587 0.00124 0.00170 0.01705 0.01803 3.10390 D12 -0.04720 0.00064 0.00009 -0.00771 -0.00838 -0.05558 D13 -1.46947 0.00064 -0.00120 0.01600 0.01462 -1.45485 D14 0.59081 -0.00080 0.00229 0.01075 0.01279 0.60360 D15 2.66809 0.00011 0.00075 0.00348 0.00402 2.67211 D16 1.70757 -0.00023 -0.00169 0.01138 0.00993 1.71749 D17 -2.51534 -0.00166 0.00180 0.00613 0.00810 -2.50724 D18 -0.43806 -0.00075 0.00026 -0.00114 -0.00067 -0.43873 D19 0.02582 -0.00050 -0.00088 -0.01270 -0.01321 0.01261 D20 -3.11868 -0.00034 -0.00093 -0.01117 -0.01182 -3.13051 D21 -3.12439 0.00013 0.00077 0.01249 0.01308 -3.11131 D22 0.01430 0.00029 0.00072 0.01403 0.01447 0.02876 D23 -1.37585 0.00019 -0.00097 -0.01166 -0.01320 -1.38905 D24 2.73186 0.00154 -0.00756 -0.00899 -0.01724 2.71462 D25 0.69416 0.00165 -0.00571 -0.00661 -0.01357 0.68059 D26 1.77425 -0.00042 -0.00259 -0.03642 -0.03947 1.73478 D27 -0.40122 0.00093 -0.00917 -0.03375 -0.04352 -0.44474 D28 -2.43893 0.00103 -0.00732 -0.03136 -0.03984 -2.47877 D29 -0.01091 0.00023 0.00004 0.00443 0.00435 -0.00656 D30 3.13554 0.00016 0.00014 0.00310 0.00314 3.13868 D31 3.13361 0.00007 0.00009 0.00289 0.00296 3.13657 D32 -0.00314 -0.00001 0.00019 0.00156 0.00175 -0.00138 D33 -0.00919 0.00016 0.00038 0.00359 0.00389 -0.00530 D34 3.13574 -0.00004 0.00036 0.00065 0.00105 3.13680 D35 3.12756 0.00024 0.00028 0.00493 0.00510 3.13266 D36 -0.01069 0.00004 0.00026 0.00198 0.00226 -0.00843 D37 0.25311 -0.00137 0.00413 0.04068 0.04656 0.29967 D38 -2.47887 0.00400 0.02031 0.08855 0.10772 -2.37115 D39 -1.96534 -0.00020 0.00555 0.04030 0.04767 -1.91766 D40 1.58587 0.00517 0.02173 0.08818 0.10884 1.69471 D41 2.40188 -0.00250 0.00360 0.01572 0.02057 2.42245 D42 -0.33010 0.00287 0.01977 0.06360 0.08173 -0.24837 D43 -0.96481 0.00344 0.00832 0.11109 0.11830 -0.84652 D44 1.15963 0.00234 0.00670 0.11750 0.12307 1.28270 D45 -3.11326 0.00374 0.00846 0.11686 0.12440 -2.98886 D46 0.46129 -0.00261 -0.00660 -0.10714 -0.11453 0.34676 D47 2.68063 -0.00365 -0.05908 -0.13463 -0.19444 2.48619 Item Value Threshold Converged? Maximum Force 0.011747 0.000450 NO RMS Force 0.002549 0.000300 NO Maximum Displacement 0.209983 0.001800 NO RMS Displacement 0.037912 0.001200 NO Predicted change in Energy=-2.907073D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.021572 0.813972 0.007852 2 6 0 -2.609355 0.832182 0.036863 3 6 0 -1.943821 2.082006 0.033269 4 6 0 -2.685837 3.274313 -0.006985 5 6 0 -4.078788 3.236616 -0.028420 6 6 0 -4.745544 2.001478 -0.017713 7 1 0 -4.545454 -0.142111 0.011202 8 1 0 -2.167087 4.232420 -0.020011 9 1 0 -4.651724 4.161517 -0.056864 10 1 0 -5.835069 1.975632 -0.030000 11 6 0 -1.888990 -0.462973 0.031373 12 1 0 -1.799955 -0.916530 1.032767 13 1 0 -2.440465 -1.207953 -0.584087 14 6 0 -0.443989 2.148722 0.095392 15 1 0 -0.073244 2.007382 1.124583 16 1 0 -0.024594 3.075060 -0.328845 17 8 0 0.175528 1.132089 -0.679869 18 16 0 -0.142374 -0.439580 -0.703465 19 8 0 -0.261847 -1.647666 -1.481968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412632 0.000000 3 C 2.434256 1.415984 0.000000 4 C 2.799587 2.443722 1.404921 0.000000 5 C 2.423590 2.818652 2.427965 1.393626 0.000000 6 C 1.391028 2.435884 2.803343 2.421285 1.403654 7 H 1.090211 2.167575 3.422817 3.889789 3.411033 8 H 3.889174 3.429352 2.162630 1.089605 2.155527 9 H 3.406954 3.906984 3.415439 2.157390 1.088350 10 H 2.153986 3.423036 3.893215 3.406577 2.162083 11 C 2.485769 1.482020 2.545570 3.821484 4.299506 12 H 2.996777 2.169089 3.164003 4.407838 4.854670 13 H 2.634098 2.139218 3.384023 4.525921 4.769388 14 C 3.819465 2.534859 1.502600 2.510641 3.796130 15 H 4.273243 2.999348 2.166932 3.116280 4.345666 16 H 4.604533 3.441691 2.191054 2.688031 4.068519 17 O 4.264951 2.891232 2.429516 3.637211 4.790890 18 S 4.138302 2.872536 3.185339 4.554919 5.428210 19 O 4.734423 3.737283 4.362962 5.681301 6.366950 6 7 8 9 10 6 C 0.000000 7 H 2.153101 0.000000 8 H 3.409626 4.979370 0.000000 9 H 2.162430 4.305478 2.485921 0.000000 10 H 1.089900 2.479847 4.306655 2.485783 0.000000 11 C 3.773040 2.675848 4.703902 5.387614 4.639192 12 H 4.277239 3.030030 5.268284 5.925069 5.077028 13 H 3.991818 2.433386 5.476366 5.830852 4.686743 14 C 4.305560 4.698618 2.706323 4.666857 5.395314 15 H 4.809913 5.085332 3.262678 5.196016 5.876452 16 H 4.851469 5.559137 2.454616 4.760745 5.921121 17 O 5.040956 4.938506 3.941486 5.733056 6.104192 18 S 5.255302 4.470610 5.137525 6.474753 6.220416 19 O 5.963542 4.779701 6.351588 7.419471 6.804212 11 12 13 14 15 11 C 0.000000 12 H 1.102920 0.000000 13 H 1.112615 1.763348 0.000000 14 C 2.985477 3.480386 3.964199 0.000000 15 H 3.254949 3.396944 4.343002 1.103025 0.000000 16 H 4.015396 4.575882 4.924001 1.101805 1.804095 17 O 2.704130 3.321520 3.511181 1.420694 2.020909 18 S 1.895046 2.447357 2.426082 2.725518 3.055186 19 O 2.518192 3.037141 2.397063 4.115070 4.493223 16 17 18 19 16 H 0.000000 17 O 1.984541 0.000000 18 S 3.536511 1.603672 0.000000 19 O 4.867250 2.926038 1.442156 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 -1.622429 -1.542827 0.111493 2 6 0 -0.575285 -0.608959 0.275537 3 6 0 -0.865004 0.770419 0.139932 4 6 0 -2.172099 1.188754 -0.160571 5 6 0 -3.193727 0.253084 -0.312206 6 6 0 -2.915489 -1.115560 -0.172051 7 1 0 -1.412030 -2.607584 0.214371 8 1 0 -2.385934 2.251156 -0.273778 9 1 0 -4.206157 0.579486 -0.542319 10 1 0 -3.717673 -1.844400 -0.286829 11 6 0 0.788742 -1.121882 0.545207 12 1 0 0.965958 -1.350642 1.609489 13 1 0 0.954107 -2.079840 0.004022 14 6 0 0.211556 1.799891 0.337442 15 1 0 0.398290 1.992429 1.407359 16 1 0 0.015750 2.750244 -0.184538 17 8 0 1.459367 1.388618 -0.203107 18 16 0 2.219637 -0.010027 -0.009337 19 8 0 3.032622 -1.047111 -0.595277 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2148868 0.6896833 0.5481241 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 338.9855382199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\end_pm6_min1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001451 -0.000916 0.003188 Ang= 0.41 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) = -0.506994285054E-01 A.U. after 18 cycles NFock= 17 Conv=0.54D-08 -V/T= 0.9985 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004260193 -0.000798184 0.000259546 2 6 0.003022756 0.006319844 -0.001775199 3 6 -0.002718555 -0.007036478 0.001895897 4 6 0.000814542 -0.002594487 0.000135308 5 6 -0.001346675 -0.001812017 -0.000144014 6 6 0.000033247 0.003536255 0.000152244 7 1 0.000243132 0.000678690 -0.000145835 8 1 -0.000333379 -0.000112866 -0.000013623 9 1 0.000186540 -0.000142756 0.000077172 10 1 0.000338326 0.000044157 -0.000116368 11 6 0.003546042 0.003557600 -0.000307363 12 1 -0.000508762 0.002798238 -0.000173779 13 1 -0.000011546 -0.000567017 0.002131249 14 6 -0.010730689 0.000698540 -0.001247457 15 1 -0.000030811 0.001611810 0.003774344 16 1 -0.000318826 0.003967789 -0.000449973 17 8 0.008914006 -0.000867434 -0.006722614 18 16 -0.005976018 -0.014906937 0.011933850 19 8 0.000616475 0.005625252 -0.009263385 ------------------------------------------------------------------- Cartesian Forces: Max 0.014906937 RMS 0.004166436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010269872 RMS 0.002570233 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.89D-03 DEPred=-2.91D-03 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.92D-01 DXNew= 3.5347D+00 1.1757D+00 Trust test= 1.34D+00 RLast= 3.92D-01 DXMaxT set to 2.10D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00451 0.00919 0.01098 0.01475 0.01559 Eigenvalues --- 0.02153 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.03161 0.04452 0.05241 0.05903 Eigenvalues --- 0.06922 0.07086 0.11657 0.11807 0.12184 Eigenvalues --- 0.12944 0.15986 0.16000 0.16000 0.16003 Eigenvalues --- 0.18533 0.20856 0.21999 0.22608 0.23869 Eigenvalues --- 0.24606 0.27836 0.28107 0.28316 0.33110 Eigenvalues --- 0.33714 0.33720 0.33731 0.34105 0.36856 Eigenvalues --- 0.37170 0.37343 0.37662 0.40951 0.42202 Eigenvalues --- 0.42467 0.46175 0.46503 0.46769 0.48437 Eigenvalues --- 0.52327 RFO step: Lambda=-5.87322693D-03 EMin= 4.51423134D-03 Quartic linear search produced a step of 1.12842. Iteration 1 RMS(Cart)= 0.06232537 RMS(Int)= 0.02147088 Iteration 2 RMS(Cart)= 0.02431554 RMS(Int)= 0.00297031 Iteration 3 RMS(Cart)= 0.00112879 RMS(Int)= 0.00270432 Iteration 4 RMS(Cart)= 0.00000323 RMS(Int)= 0.00270432 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00270432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66949 -0.00276 -0.00214 -0.00467 -0.00675 2.66274 R2 2.62866 0.00101 0.00376 0.00288 0.00671 2.63537 R3 2.06020 -0.00071 0.00001 -0.00184 -0.00183 2.05837 R4 2.67582 -0.01027 0.00201 -0.02780 -0.02756 2.64826 R5 2.80061 -0.00181 0.01067 -0.00642 0.00444 2.80505 R6 2.65492 -0.00178 0.00274 -0.00208 0.00059 2.65550 R7 2.83950 -0.00472 0.00013 -0.02068 -0.02261 2.81689 R8 2.63357 -0.00100 0.00270 -0.00097 0.00168 2.63525 R9 2.05906 -0.00026 -0.00037 -0.00024 -0.00061 2.05845 R10 2.65252 -0.00405 -0.00268 -0.00595 -0.00861 2.64391 R11 2.05668 -0.00022 0.00087 -0.00061 0.00026 2.05695 R12 2.05961 -0.00034 0.00053 -0.00125 -0.00072 2.05889 R13 2.08422 -0.00135 0.01708 -0.00158 0.01550 2.09971 R14 2.10254 -0.00079 0.01859 0.00221 0.02080 2.12334 R15 3.58112 -0.00258 -0.02161 -0.01548 -0.03500 3.54612 R16 2.08441 0.00330 -0.00118 0.00904 0.00786 2.09227 R17 2.08211 0.00339 -0.00552 0.00964 0.00412 2.08623 R18 2.68472 0.00951 -0.00469 0.01950 0.01418 2.69890 R19 3.03050 0.00598 0.04435 0.03158 0.07730 3.10780 R20 2.72528 0.00024 0.01892 -0.00056 0.01836 2.74364 A1 2.10561 0.00112 0.00014 0.00287 0.00298 2.10858 A2 2.08476 -0.00044 -0.00197 0.00083 -0.00113 2.08363 A3 2.09280 -0.00068 0.00183 -0.00368 -0.00183 2.09097 A4 2.07282 -0.00030 0.00531 0.00020 0.00536 2.07818 A5 2.06529 -0.00198 -0.00866 -0.00111 -0.00981 2.05548 A6 2.14467 0.00228 0.00350 0.00097 0.00456 2.14924 A7 2.09545 0.00115 -0.00789 0.00290 -0.00442 2.09102 A8 2.10393 0.00037 0.02565 0.00092 0.02484 2.12877 A9 2.08367 -0.00152 -0.01787 -0.00383 -0.02123 2.06244 A10 2.10062 0.00090 0.00455 0.00235 0.00661 2.10723 A11 2.08879 -0.00020 -0.00251 0.00127 -0.00109 2.08770 A12 2.09377 -0.00070 -0.00204 -0.00362 -0.00552 2.08826 A13 2.09263 -0.00158 0.00011 -0.00454 -0.00463 2.08800 A14 2.09854 0.00071 0.00182 0.00069 0.00261 2.10115 A15 2.09201 0.00088 -0.00193 0.00384 0.00202 2.09403 A16 2.09915 -0.00128 -0.00198 -0.00379 -0.00585 2.09330 A17 2.09467 0.00068 0.00316 0.00079 0.00399 2.09866 A18 2.08936 0.00060 -0.00118 0.00300 0.00186 2.09122 A19 1.97714 -0.00111 -0.00209 -0.00429 -0.00234 1.97481 A20 1.92439 -0.00166 -0.02087 -0.01615 -0.03992 1.88447 A21 2.02489 0.00261 -0.03017 0.01146 -0.02056 2.00433 A22 1.84098 0.00027 0.01078 -0.00090 0.00862 1.84959 A23 1.85745 -0.00004 0.02802 0.00620 0.03364 1.89109 A24 1.82410 -0.00014 0.02104 0.00363 0.02493 1.84903 A25 1.94807 -0.00220 -0.00074 -0.01467 -0.01452 1.93355 A26 1.98379 -0.00120 -0.01133 -0.01262 -0.02508 1.95871 A27 1.96160 0.00126 0.02557 0.02345 0.04903 2.01063 A28 1.91671 0.00004 0.01047 -0.00518 0.00487 1.92158 A29 1.84513 0.00140 -0.01344 0.00407 -0.01291 1.83222 A30 1.79828 0.00116 -0.01122 0.00784 0.00059 1.79887 A31 2.24323 -0.00332 -0.02787 -0.00953 -0.04412 2.19911 A32 1.76104 -0.00234 0.05666 -0.00476 0.04438 1.80543 A33 1.69373 0.00759 -0.05735 0.02077 -0.04860 1.64513 A34 2.57800 -0.00932 -0.05528 -0.10238 -0.15402 2.42398 D1 -0.00497 0.00011 -0.00597 0.00096 -0.00505 -0.01002 D2 -3.11711 0.00005 -0.01102 -0.00118 -0.00949 -3.12660 D3 -3.14064 -0.00003 -0.00631 -0.00241 -0.00927 3.13328 D4 0.03041 -0.00009 -0.01136 -0.00455 -0.01371 0.01670 D5 0.01109 -0.00002 -0.00379 0.00042 -0.00272 0.00837 D6 -3.13101 -0.00010 -0.00059 -0.00373 -0.00435 -3.13536 D7 -3.13646 0.00011 -0.00346 0.00382 0.00152 -3.13494 D8 0.00463 0.00003 -0.00026 -0.00034 -0.00011 0.00452 D9 -0.00682 -0.00012 0.01530 -0.00204 0.01219 0.00537 D10 3.11689 -0.00026 -0.01450 -0.00258 -0.01781 3.09908 D11 3.10390 -0.00014 0.02035 0.00016 0.01663 3.12053 D12 -0.05558 -0.00028 -0.00945 -0.00037 -0.01337 -0.06895 D13 -1.45485 0.00063 0.01650 0.00136 0.01795 -1.43690 D14 0.60360 -0.00088 0.01443 -0.01357 0.00079 0.60439 D15 2.67211 -0.00053 0.00454 -0.01318 -0.00951 2.66260 D16 1.71749 0.00062 0.01120 -0.00086 0.01331 1.73080 D17 -2.50724 -0.00089 0.00914 -0.01579 -0.00384 -2.51108 D18 -0.43873 -0.00054 -0.00075 -0.01540 -0.01414 -0.45288 D19 0.01261 0.00006 -0.01490 0.00178 -0.01177 0.00085 D20 -3.13051 0.00001 -0.01334 0.00158 -0.01091 -3.14141 D21 -3.11131 0.00018 0.01476 0.00226 0.01664 -3.09467 D22 0.02876 0.00013 0.01632 0.00206 0.01750 0.04626 D23 -1.38905 -0.00131 -0.01489 -0.02258 -0.04006 -1.42911 D24 2.71462 0.00137 -0.01946 0.00623 -0.01627 2.69834 D25 0.68059 -0.00018 -0.01531 -0.01159 -0.03354 0.64704 D26 1.73478 -0.00142 -0.04454 -0.02304 -0.06943 1.66535 D27 -0.44474 0.00125 -0.04910 0.00576 -0.04564 -0.49038 D28 -2.47877 -0.00029 -0.04496 -0.01205 -0.06291 -2.54168 D29 -0.00656 0.00005 0.00491 -0.00032 0.00398 -0.00258 D30 3.13868 -0.00002 0.00355 -0.00042 0.00267 3.14135 D31 3.13657 0.00010 0.00334 -0.00012 0.00311 3.13968 D32 -0.00138 0.00003 0.00198 -0.00023 0.00181 0.00043 D33 -0.00530 -0.00004 0.00439 -0.00072 0.00329 -0.00201 D34 3.13680 0.00004 0.00119 0.00342 0.00492 -3.14147 D35 3.13266 0.00002 0.00575 -0.00062 0.00460 3.13726 D36 -0.00843 0.00011 0.00255 0.00352 0.00622 -0.00221 D37 0.29967 -0.00119 0.05254 0.03540 0.09391 0.39357 D38 -2.37115 0.00652 0.12156 0.14837 0.27566 -2.09549 D39 -1.91766 -0.00160 0.05380 0.02750 0.08444 -1.83322 D40 1.69471 0.00612 0.12282 0.14046 0.26620 1.96091 D41 2.42245 -0.00183 0.02321 0.02454 0.04924 2.47169 D42 -0.24837 0.00589 0.09223 0.13751 0.23100 -0.01737 D43 -0.84652 0.00182 0.13349 0.06189 0.19311 -0.65341 D44 1.28270 0.00078 0.13887 0.06033 0.19549 1.47819 D45 -2.98886 0.00186 0.14037 0.05947 0.19613 -2.79273 D46 0.34676 -0.00157 -0.12924 -0.07048 -0.20168 0.14508 D47 2.48619 -0.00077 -0.21941 -0.16029 -0.36972 2.11647 Item Value Threshold Converged? Maximum Force 0.010270 0.000450 NO RMS Force 0.002570 0.000300 NO Maximum Displacement 0.379482 0.001800 NO RMS Displacement 0.079311 0.001200 NO Predicted change in Energy=-5.298612D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.997240 0.797808 0.014856 2 6 0 -2.588739 0.818422 0.048714 3 6 0 -1.924979 2.052391 0.023025 4 6 0 -2.667750 3.244131 -0.029181 5 6 0 -4.061716 3.214577 -0.054835 6 6 0 -4.728133 1.984610 -0.031435 7 1 0 -4.518172 -0.158714 0.026715 8 1 0 -2.148628 4.201549 -0.049200 9 1 0 -4.631439 4.141186 -0.095050 10 1 0 -5.817142 1.958016 -0.051488 11 6 0 -1.878482 -0.484669 0.077585 12 1 0 -1.813660 -0.924329 1.095960 13 1 0 -2.469861 -1.215570 -0.537702 14 6 0 -0.440202 2.151853 0.109864 15 1 0 -0.103046 2.087826 1.162517 16 1 0 -0.055600 3.075816 -0.356134 17 8 0 0.279058 1.123072 -0.571327 18 16 0 -0.155789 -0.460138 -0.666105 19 8 0 -0.462661 -1.451259 -1.681704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409059 0.000000 3 C 2.422460 1.401398 0.000000 4 C 2.784597 2.428245 1.405233 0.000000 5 C 2.418633 2.814595 2.433595 1.394515 0.000000 6 C 1.394577 2.437914 2.804502 2.414866 1.399100 7 H 1.089240 2.162866 3.407880 3.873827 3.405010 8 H 3.873877 3.413038 2.161970 1.089283 2.152684 9 H 3.404771 3.903083 3.420810 2.159890 1.088488 10 H 2.159289 3.425099 3.894020 3.401949 2.158814 11 C 2.477462 1.484367 2.538072 3.812911 4.297496 12 H 2.983716 2.175925 3.166140 4.401303 4.848569 13 H 2.586870 2.120174 3.360190 4.492959 4.732163 14 C 3.807228 2.529425 1.490637 2.484829 3.777813 15 H 4.259814 3.005098 2.149218 3.055305 4.292153 16 H 4.567656 3.417092 2.164657 2.637907 4.019826 17 O 4.328526 2.949834 2.464684 3.671034 4.845976 18 S 4.099132 2.839881 3.149244 4.520755 5.397541 19 O 4.519942 3.558934 4.161735 5.444257 6.113095 6 7 8 9 10 6 C 0.000000 7 H 2.154368 0.000000 8 H 3.401320 4.963103 0.000000 9 H 2.159681 4.303115 2.483968 0.000000 10 H 1.089518 2.484751 4.300167 2.484758 0.000000 11 C 3.772232 2.660225 4.695710 5.385826 4.636422 12 H 4.269320 3.007297 5.262910 5.917587 5.064821 13 H 3.949335 2.372991 5.448578 5.793376 4.638140 14 C 4.293517 4.687801 2.673065 4.643911 5.382852 15 H 4.777824 5.082354 3.181271 5.128753 5.843077 16 H 4.809233 5.524790 2.396299 4.705474 5.876874 17 O 5.109373 5.001404 3.955161 5.783498 6.175032 18 S 5.223593 4.427328 5.107182 6.444357 6.186771 19 O 5.720388 4.586561 6.120604 7.153435 6.553719 11 12 13 14 15 11 C 0.000000 12 H 1.111121 0.000000 13 H 1.123621 1.784454 0.000000 14 C 3.003489 3.510224 3.984771 0.000000 15 H 3.308622 3.464637 4.405109 1.107182 0.000000 16 H 4.023440 4.604401 4.927232 1.103983 1.812367 17 O 2.767833 3.369150 3.609284 1.428197 2.020636 18 S 1.876525 2.463511 2.437641 2.739620 3.136680 19 O 2.456409 3.133413 2.322314 4.024008 4.554563 16 17 18 19 16 H 0.000000 17 O 1.992866 0.000000 18 S 3.550928 1.644576 0.000000 19 O 4.734685 2.900046 1.451872 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 -1.610248 -1.516405 0.158792 2 6 0 -0.557231 -0.591805 0.306163 3 6 0 -0.817328 0.772234 0.117318 4 6 0 -2.116763 1.197100 -0.207695 5 6 0 -3.154602 0.275729 -0.344217 6 6 0 -2.898617 -1.087165 -0.158551 7 1 0 -1.412079 -2.578545 0.296743 8 1 0 -2.315417 2.258081 -0.353958 9 1 0 -4.159078 0.611122 -0.595902 10 1 0 -3.707219 -1.809638 -0.264594 11 6 0 0.791079 -1.124273 0.625355 12 1 0 0.933478 -1.332684 1.707426 13 1 0 0.906478 -2.112059 0.102396 14 6 0 0.235121 1.810311 0.309014 15 1 0 0.344337 2.065832 1.380757 16 1 0 0.034323 2.722280 -0.279858 17 8 0 1.545505 1.433484 -0.116007 18 16 0 2.219117 -0.059098 0.035900 19 8 0 2.784602 -1.095131 -0.809554 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1287879 0.7111031 0.5638643 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 339.7327145793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\end_pm6_min1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.002200 -0.002799 0.008101 Ang= 1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573134487695E-01 A.U. after 17 cycles NFock= 16 Conv=0.73D-08 -V/T= 0.9983 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002412924 0.001624014 -0.000054938 2 6 0.000252138 -0.003833003 0.000010685 3 6 -0.003951092 0.000920920 0.001494073 4 6 -0.001773351 0.001033251 -0.000624086 5 6 0.001563993 0.001061125 -0.000006485 6 6 0.000068369 -0.002424105 0.000063956 7 1 -0.000487207 0.000233503 0.000019002 8 1 -0.000103056 0.000370861 -0.000144118 9 1 0.000437421 0.000061586 0.000037723 10 1 0.000226230 -0.000470074 0.000000455 11 6 -0.000576764 0.006339458 0.004923958 12 1 0.000166967 0.004075830 -0.004507075 13 1 0.005025622 -0.000576855 0.003685718 14 6 0.002007699 -0.001572697 -0.001166256 15 1 0.000623637 0.001796919 0.002354307 16 1 0.001890022 0.002950452 -0.000502923 17 8 -0.002921165 -0.006041894 -0.005528242 18 16 -0.007715839 -0.012843277 0.013152707 19 8 0.007679300 0.007293987 -0.013208458 ------------------------------------------------------------------- Cartesian Forces: Max 0.013208458 RMS 0.004161357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015858419 RMS 0.003109944 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -6.61D-03 DEPred=-5.30D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 7.59D-01 DXNew= 3.5347D+00 2.2759D+00 Trust test= 1.25D+00 RLast= 7.59D-01 DXMaxT set to 2.28D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00336 0.00827 0.01090 0.01328 0.01562 Eigenvalues --- 0.02153 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.03352 0.04158 0.04906 0.05782 Eigenvalues --- 0.07071 0.07185 0.11678 0.11984 0.12484 Eigenvalues --- 0.12803 0.15979 0.16000 0.16000 0.16003 Eigenvalues --- 0.18372 0.21955 0.22007 0.22720 0.23786 Eigenvalues --- 0.24611 0.27176 0.28112 0.31867 0.33148 Eigenvalues --- 0.33717 0.33719 0.33741 0.34103 0.37106 Eigenvalues --- 0.37215 0.37542 0.38971 0.40862 0.42157 Eigenvalues --- 0.42584 0.45862 0.46475 0.47250 0.50260 Eigenvalues --- 0.54708 RFO step: Lambda=-6.83562972D-03 EMin= 3.36059653D-03 Quartic linear search produced a step of 0.50729. Iteration 1 RMS(Cart)= 0.06622326 RMS(Int)= 0.01564178 Iteration 2 RMS(Cart)= 0.02097245 RMS(Int)= 0.00210508 Iteration 3 RMS(Cart)= 0.00068112 RMS(Int)= 0.00197933 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00197933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66274 0.00189 -0.00343 -0.00023 -0.00367 2.65906 R2 2.63537 -0.00164 0.00340 0.00061 0.00403 2.63940 R3 2.05837 0.00003 -0.00093 -0.00119 -0.00212 2.05625 R4 2.64826 0.00006 -0.01398 -0.00155 -0.01636 2.63189 R5 2.80505 -0.00039 0.00225 0.00925 0.01125 2.81630 R6 2.65550 0.00113 0.00030 0.00365 0.00393 2.65943 R7 2.81689 0.00267 -0.01147 0.01148 -0.00053 2.81637 R8 2.63525 -0.00128 0.00085 -0.00074 0.00014 2.63539 R9 2.05845 0.00028 -0.00031 0.00011 -0.00020 2.05824 R10 2.64391 0.00174 -0.00437 -0.00123 -0.00556 2.63836 R11 2.05695 -0.00018 0.00013 -0.00033 -0.00020 2.05675 R12 2.05889 -0.00021 -0.00037 -0.00105 -0.00142 2.05747 R13 2.09971 -0.00573 0.00786 0.00169 0.00956 2.10927 R14 2.12334 -0.00429 0.01055 0.00618 0.01673 2.14007 R15 3.54612 0.00028 -0.01775 -0.03681 -0.05352 3.49260 R16 2.09227 0.00232 0.00399 0.00983 0.01382 2.10609 R17 2.08623 0.00334 0.00209 0.00848 0.01057 2.09680 R18 2.69890 0.00289 0.00719 0.00981 0.01656 2.71546 R19 3.10780 -0.00246 0.03921 0.05788 0.09768 3.20548 R20 2.74364 0.00264 0.00931 0.01364 0.02296 2.76660 A1 2.10858 0.00008 0.00151 0.00046 0.00187 2.11045 A2 2.08363 0.00051 -0.00057 0.00298 0.00245 2.08608 A3 2.09097 -0.00059 -0.00093 -0.00344 -0.00433 2.08664 A4 2.07818 -0.00098 0.00272 0.00237 0.00526 2.08344 A5 2.05548 0.00096 -0.00498 -0.00447 -0.00910 2.04638 A6 2.14924 -0.00002 0.00231 0.00206 0.00379 2.15302 A7 2.09102 0.00099 -0.00224 -0.00411 -0.00625 2.08478 A8 2.12877 -0.00305 0.01260 0.01360 0.02606 2.15482 A9 2.06244 0.00208 -0.01077 -0.00936 -0.02029 2.04215 A10 2.10723 -0.00064 0.00335 0.00242 0.00566 2.11290 A11 2.08770 0.00060 -0.00056 0.00102 0.00052 2.08822 A12 2.08826 0.00004 -0.00280 -0.00344 -0.00618 2.08207 A13 2.08800 0.00014 -0.00235 -0.00011 -0.00250 2.08550 A14 2.10115 -0.00049 0.00133 -0.00180 -0.00045 2.10070 A15 2.09403 0.00035 0.00102 0.00190 0.00295 2.09698 A16 2.09330 0.00041 -0.00297 -0.00103 -0.00405 2.08926 A17 2.09866 -0.00070 0.00202 -0.00148 0.00057 2.09923 A18 2.09122 0.00028 0.00094 0.00250 0.00346 2.09468 A19 1.97481 0.00024 -0.00119 -0.01083 -0.00828 1.96652 A20 1.88447 -0.00063 -0.02025 -0.00917 -0.03079 1.85368 A21 2.00433 0.00479 -0.01043 -0.01462 -0.02870 1.97563 A22 1.84959 0.00011 0.00437 0.00037 0.00307 1.85267 A23 1.89109 -0.00204 0.01707 0.02151 0.03859 1.92968 A24 1.84903 -0.00301 0.01265 0.01503 0.02843 1.87745 A25 1.93355 -0.00079 -0.00737 -0.00697 -0.01271 1.92084 A26 1.95871 0.00117 -0.01272 -0.00234 -0.01700 1.94172 A27 2.01063 -0.00018 0.02487 0.01283 0.03706 2.04769 A28 1.92158 -0.00114 0.00247 -0.00887 -0.00692 1.91466 A29 1.83222 0.00004 -0.00655 0.00623 -0.00329 1.82892 A30 1.79887 0.00087 0.00030 -0.00055 0.00341 1.80228 A31 2.19911 0.00523 -0.02238 -0.04127 -0.07017 2.12894 A32 1.80543 -0.00552 0.02252 0.03664 0.05492 1.86034 A33 1.64513 0.01586 -0.02466 0.08769 0.06184 1.70697 A34 2.42398 -0.01263 -0.07813 -0.15912 -0.23447 2.18951 D1 -0.01002 0.00009 -0.00256 0.00227 -0.00022 -0.01024 D2 -3.12660 0.00128 -0.00481 0.00410 0.00179 -3.12481 D3 3.13328 -0.00018 -0.00470 -0.00121 -0.00636 3.12692 D4 0.01670 0.00101 -0.00695 0.00062 -0.00436 0.01235 D5 0.00837 0.00026 -0.00138 0.00062 -0.00018 0.00819 D6 -3.13536 -0.00005 -0.00221 -0.00218 -0.00443 -3.13979 D7 -3.13494 0.00053 0.00077 0.00412 0.00598 -3.12896 D8 0.00452 0.00023 -0.00006 0.00132 0.00172 0.00624 D9 0.00537 -0.00050 0.00618 -0.00493 0.00026 0.00563 D10 3.09908 0.00003 -0.00904 -0.00197 -0.01126 3.08782 D11 3.12053 -0.00174 0.00844 -0.00696 -0.00206 3.11847 D12 -0.06895 -0.00122 -0.00678 -0.00400 -0.01359 -0.08253 D13 -1.43690 0.00044 0.00910 0.00231 0.01105 -1.42585 D14 0.60439 0.00031 0.00040 -0.00943 -0.00901 0.59538 D15 2.66260 -0.00099 -0.00482 -0.00581 -0.01101 2.65159 D16 1.73080 0.00169 0.00675 0.00422 0.01313 1.74393 D17 -2.51108 0.00156 -0.00195 -0.00752 -0.00693 -2.51802 D18 -0.45288 0.00026 -0.00717 -0.00390 -0.00893 -0.46181 D19 0.00085 0.00056 -0.00597 0.00478 0.00003 0.00088 D20 -3.14141 0.00032 -0.00553 0.00371 -0.00111 3.14066 D21 -3.09467 0.00020 0.00844 0.00131 0.00957 -3.08509 D22 0.04626 -0.00004 0.00888 0.00024 0.00843 0.05469 D23 -1.42911 -0.00159 -0.02032 -0.01545 -0.03846 -1.46757 D24 2.69834 -0.00038 -0.00826 0.00296 -0.00867 2.68967 D25 0.64704 -0.00226 -0.01702 -0.00363 -0.02656 0.62048 D26 1.66535 -0.00111 -0.03522 -0.01241 -0.04939 1.61596 D27 -0.49038 0.00011 -0.02315 0.00600 -0.01960 -0.50998 D28 -2.54168 -0.00177 -0.03191 -0.00059 -0.03749 -2.57917 D29 -0.00258 -0.00022 0.00202 -0.00184 -0.00037 -0.00295 D30 3.14135 -0.00020 0.00135 -0.00188 -0.00095 3.14040 D31 3.13968 0.00002 0.00158 -0.00078 0.00076 3.14044 D32 0.00043 0.00003 0.00092 -0.00081 0.00018 0.00061 D33 -0.00201 -0.00019 0.00167 -0.00086 0.00044 -0.00156 D34 -3.14147 0.00011 0.00249 0.00194 0.00469 -3.13678 D35 3.13726 -0.00021 0.00233 -0.00083 0.00101 3.13827 D36 -0.00221 0.00010 0.00316 0.00197 0.00526 0.00306 D37 0.39357 0.00068 0.04764 0.02766 0.08055 0.47412 D38 -2.09549 0.00941 0.13984 0.14631 0.28904 -1.80645 D39 -1.83322 -0.00163 0.04284 0.03552 0.08217 -1.75105 D40 1.96091 0.00709 0.13504 0.15417 0.29067 2.25157 D41 2.47169 0.00062 0.02498 0.01804 0.04472 2.51641 D42 -0.01737 0.00935 0.11718 0.13669 0.25321 0.23584 D43 -0.65341 0.00143 0.09796 0.05464 0.14843 -0.50498 D44 1.47819 0.00034 0.09917 0.05819 0.15289 1.63108 D45 -2.79273 -0.00054 0.09950 0.05056 0.14538 -2.64735 D46 0.14508 -0.00115 -0.10231 -0.05677 -0.15851 -0.01343 D47 2.11647 0.00886 -0.18756 0.02250 -0.16282 1.95365 Item Value Threshold Converged? Maximum Force 0.015858 0.000450 NO RMS Force 0.003110 0.000300 NO Maximum Displacement 0.554048 0.001800 NO RMS Displacement 0.082543 0.001200 NO Predicted change in Energy=-5.962404D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.988803 0.782249 0.036197 2 6 0 -2.582212 0.796763 0.071794 3 6 0 -1.910124 2.015539 0.020786 4 6 0 -2.649275 3.210483 -0.058500 5 6 0 -4.043495 3.193650 -0.085747 6 6 0 -4.717175 1.971744 -0.037131 7 1 0 -4.516049 -0.169251 0.062033 8 1 0 -2.126976 4.165456 -0.097675 9 1 0 -4.603830 4.124759 -0.146092 10 1 0 -5.805399 1.948391 -0.062423 11 6 0 -1.887426 -0.520500 0.127851 12 1 0 -1.844463 -0.940662 1.161036 13 1 0 -2.520639 -1.237894 -0.477861 14 6 0 -0.428360 2.141599 0.119024 15 1 0 -0.115740 2.151960 1.188725 16 1 0 -0.068787 3.062532 -0.384712 17 8 0 0.363233 1.105235 -0.484453 18 16 0 -0.202099 -0.487409 -0.630059 19 8 0 -0.536563 -1.158070 -1.887717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407116 0.000000 3 C 2.417054 1.392738 0.000000 4 C 2.774820 2.418164 1.407310 0.000000 5 C 2.415102 2.811624 2.439378 1.394587 0.000000 6 C 1.396712 2.439368 2.807991 2.410631 1.396160 7 H 1.088121 2.161713 3.400861 3.862897 3.399154 8 H 3.863989 3.403535 2.164070 1.089176 2.148858 9 H 3.403507 3.899996 3.425304 2.159596 1.088385 10 H 2.160934 3.425375 3.896742 3.399119 2.157665 11 C 2.474134 1.490319 2.538400 3.812528 4.299903 12 H 2.971847 2.179304 3.169165 4.400795 4.845899 13 H 2.549654 2.108493 3.347568 4.469952 4.702279 14 C 3.812013 2.539663 1.490357 2.471132 3.770668 15 H 4.266737 3.027800 2.145345 3.015766 4.258715 16 H 4.554490 3.414587 2.156651 2.605230 3.988091 17 O 4.394953 3.013339 2.500414 3.699826 4.892820 18 S 4.049080 2.794035 3.099306 4.470990 5.348157 19 O 4.402754 3.441764 3.949791 5.185927 5.872234 6 7 8 9 10 6 C 0.000000 7 H 2.152706 0.000000 8 H 3.394873 4.952055 0.000000 9 H 2.158748 4.299947 2.477661 0.000000 10 H 1.088768 2.482402 4.295045 2.487438 0.000000 11 C 3.774385 2.652803 4.697491 5.388165 4.634883 12 H 4.262650 2.990025 5.266555 5.914488 5.052968 13 H 3.914178 2.327046 5.430995 5.762621 4.595068 14 C 4.295017 4.696006 2.651085 4.630092 5.383567 15 H 4.765334 5.100997 3.123150 5.081006 5.829153 16 H 4.787290 5.515626 2.352653 4.663891 5.852682 17 O 5.173150 5.072510 3.964302 5.822691 6.240276 18 S 5.175414 4.380682 5.063372 6.393868 6.136147 19 O 5.540571 4.540440 5.837259 6.890878 6.382980 11 12 13 14 15 11 C 0.000000 12 H 1.116178 0.000000 13 H 1.132476 1.797650 0.000000 14 C 3.035741 3.548446 4.019313 0.000000 15 H 3.377331 3.543100 4.477964 1.114495 0.000000 16 H 4.050714 4.644128 4.951153 1.109577 1.818530 17 O 2.843132 3.430343 3.715780 1.436960 2.030905 18 S 1.848202 2.472007 2.441725 2.742991 3.206509 19 O 2.508753 3.324570 2.435288 3.863487 4.538489 16 17 18 19 16 H 0.000000 17 O 2.006888 0.000000 18 S 3.560905 1.696266 0.000000 19 O 4.504588 2.810931 1.464020 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 -1.629045 -1.484015 0.192206 2 6 0 -0.552346 -0.589998 0.338596 3 6 0 -0.758694 0.769701 0.118692 4 6 0 -2.041016 1.225945 -0.239094 5 6 0 -3.108197 0.338651 -0.375873 6 6 0 -2.900767 -1.024694 -0.157865 7 1 0 -1.467435 -2.548438 0.349980 8 1 0 -2.206192 2.288714 -0.410975 9 1 0 -4.095526 0.704059 -0.651988 10 1 0 -3.726834 -1.725541 -0.266685 11 6 0 0.773655 -1.170933 0.692558 12 1 0 0.877138 -1.372608 1.785477 13 1 0 0.823885 -2.179520 0.179985 14 6 0 0.297739 1.803020 0.311995 15 1 0 0.343651 2.106929 1.383271 16 1 0 0.109565 2.694062 -0.321877 17 8 0 1.646438 1.438330 -0.023959 18 16 0 2.196777 -0.162748 0.080892 19 8 0 2.566728 -1.009548 -1.054636 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0643065 0.7268964 0.5815833 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 340.1189115785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\end_pm6_min1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 -0.008827 -0.003202 0.012205 Ang= -1.76 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) = -0.640235786415E-01 A.U. after 18 cycles NFock= 17 Conv=0.65D-08 -V/T= 0.9981 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006108232 0.003545694 -0.000322610 2 6 -0.000870779 -0.011008452 0.001238467 3 6 -0.001043984 0.006916558 0.000338862 4 6 -0.002267971 0.002166620 -0.000573592 5 6 0.003343693 0.002782328 0.000075970 6 6 0.000193397 -0.006237576 0.000090933 7 1 -0.000750363 -0.000369801 0.000231359 8 1 0.000308550 0.000518976 -0.000250354 9 1 0.000319450 0.000226737 -0.000059074 10 1 -0.000125771 -0.000552292 0.000132317 11 6 -0.005932264 0.006967683 0.003313721 12 1 0.001669600 0.004513345 -0.007143995 13 1 0.009276046 -0.000083238 0.005065275 14 6 0.009779384 -0.003105305 -0.000052743 15 1 0.000285148 0.001180054 -0.001055835 16 1 0.002365645 0.000172390 -0.000030747 17 8 -0.018368652 -0.009058544 -0.001589411 18 16 0.000984507 -0.010142856 0.003909278 19 8 0.006942596 0.011567680 -0.003317821 ------------------------------------------------------------------- Cartesian Forces: Max 0.018368652 RMS 0.004992086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012963384 RMS 0.003669596 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -6.71D-03 DEPred=-5.96D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.80D-01 DXNew= 3.8277D+00 2.0388D+00 Trust test= 1.13D+00 RLast= 6.80D-01 DXMaxT set to 2.28D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00337 0.00749 0.01091 0.01261 0.01569 Eigenvalues --- 0.02153 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.03468 0.04157 0.05652 0.05940 Eigenvalues --- 0.07304 0.07431 0.11286 0.11942 0.12503 Eigenvalues --- 0.12679 0.15990 0.16000 0.16001 0.16006 Eigenvalues --- 0.18312 0.21650 0.22004 0.22819 0.23428 Eigenvalues --- 0.24588 0.25060 0.28088 0.29752 0.32747 Eigenvalues --- 0.33713 0.33719 0.33730 0.34031 0.36691 Eigenvalues --- 0.37218 0.37283 0.37770 0.41351 0.42115 Eigenvalues --- 0.42596 0.46089 0.46470 0.47082 0.49748 Eigenvalues --- 0.57517 RFO step: Lambda=-6.20351038D-03 EMin= 3.37078389D-03 Quartic linear search produced a step of 0.50694. Iteration 1 RMS(Cart)= 0.05872444 RMS(Int)= 0.01178479 Iteration 2 RMS(Cart)= 0.01375247 RMS(Int)= 0.00095779 Iteration 3 RMS(Cart)= 0.00032893 RMS(Int)= 0.00089313 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00089313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65906 0.00418 -0.00186 0.00447 0.00259 2.66165 R2 2.63940 -0.00316 0.00204 -0.00396 -0.00186 2.63754 R3 2.05625 0.00069 -0.00107 0.00059 -0.00048 2.05577 R4 2.63189 0.00676 -0.00830 0.00635 -0.00220 2.62970 R5 2.81630 -0.00102 0.00570 -0.00519 0.00068 2.81698 R6 2.65943 0.00134 0.00199 0.00024 0.00217 2.66160 R7 2.81637 0.00336 -0.00027 0.00259 0.00199 2.81836 R8 2.63539 -0.00104 0.00007 -0.00249 -0.00240 2.63299 R9 2.05824 0.00061 -0.00010 0.00069 0.00059 2.05883 R10 2.63836 0.00539 -0.00282 0.00528 0.00254 2.64090 R11 2.05675 0.00003 -0.00010 -0.00007 -0.00017 2.05658 R12 2.05747 0.00013 -0.00072 0.00017 -0.00055 2.05692 R13 2.10927 -0.00825 0.00484 -0.01805 -0.01321 2.09606 R14 2.14007 -0.00784 0.00848 -0.01787 -0.00938 2.13068 R15 3.49260 -0.00034 -0.02713 0.00059 -0.02611 3.46649 R16 2.10609 -0.00092 0.00701 0.00160 0.00861 2.11470 R17 2.09680 0.00092 0.00536 0.00463 0.00999 2.10678 R18 2.71546 -0.00625 0.00839 -0.00545 0.00263 2.71809 R19 3.20548 -0.01265 0.04952 -0.03722 0.01237 3.21785 R20 2.76660 -0.00404 0.01164 -0.01078 0.00086 2.76746 A1 2.11045 -0.00074 0.00095 -0.00052 0.00034 2.11080 A2 2.08608 0.00085 0.00124 0.00153 0.00282 2.08890 A3 2.08664 -0.00011 -0.00219 -0.00102 -0.00318 2.08346 A4 2.08344 -0.00121 0.00267 -0.00394 -0.00127 2.08218 A5 2.04638 0.00339 -0.00461 0.00715 0.00283 2.04921 A6 2.15302 -0.00221 0.00192 -0.00319 -0.00159 2.15143 A7 2.08478 0.00102 -0.00317 0.00451 0.00151 2.08628 A8 2.15482 -0.00478 0.01321 -0.01171 0.00100 2.15583 A9 2.04215 0.00379 -0.01029 0.00747 -0.00249 2.03966 A10 2.11290 -0.00157 0.00287 -0.00343 -0.00070 2.11220 A11 2.08822 0.00077 0.00026 0.00118 0.00151 2.08973 A12 2.08207 0.00080 -0.00313 0.00225 -0.00082 2.08125 A13 2.08550 0.00120 -0.00127 0.00128 0.00001 2.08551 A14 2.10070 -0.00100 -0.00023 -0.00165 -0.00187 2.09883 A15 2.09698 -0.00020 0.00150 0.00037 0.00187 2.09884 A16 2.08926 0.00130 -0.00205 0.00213 0.00010 2.08936 A17 2.09923 -0.00122 0.00029 -0.00244 -0.00216 2.09707 A18 2.09468 -0.00008 0.00175 0.00031 0.00205 2.09673 A19 1.96652 0.00038 -0.00420 -0.00056 -0.00315 1.96337 A20 1.85368 0.00165 -0.01561 0.02438 0.00831 1.86199 A21 1.97563 0.00575 -0.01455 0.01656 0.00028 1.97591 A22 1.85267 0.00031 0.00156 -0.00187 -0.00096 1.85170 A23 1.92968 -0.00355 0.01956 -0.01653 0.00313 1.93281 A24 1.87745 -0.00496 0.01441 -0.02260 -0.00780 1.86965 A25 1.92084 0.00115 -0.00644 -0.00097 -0.00690 1.91394 A26 1.94172 0.00234 -0.00862 0.01357 0.00462 1.94633 A27 2.04769 -0.00260 0.01879 -0.01445 0.00342 2.05111 A28 1.91466 -0.00137 -0.00351 -0.00633 -0.01004 1.90462 A29 1.82892 -0.00033 -0.00167 0.00993 0.00737 1.83629 A30 1.80228 0.00056 0.00173 -0.00222 0.00101 1.80329 A31 2.12894 0.01225 -0.03557 0.04675 0.00808 2.13702 A32 1.86034 -0.00782 0.02784 -0.03535 -0.01037 1.84997 A33 1.70697 0.01296 0.03135 0.03317 0.06242 1.76939 A34 2.18951 -0.00929 -0.11886 -0.08204 -0.19868 1.99083 D1 -0.01024 0.00022 -0.00011 0.00759 0.00751 -0.00273 D2 -3.12481 0.00151 0.00091 0.00677 0.00864 -3.11617 D3 3.12692 -0.00004 -0.00322 0.00665 0.00324 3.13016 D4 0.01235 0.00125 -0.00221 0.00583 0.00437 0.01672 D5 0.00819 0.00028 -0.00009 -0.00011 0.00002 0.00821 D6 -3.13979 -0.00001 -0.00225 0.00018 -0.00208 3.14131 D7 -3.12896 0.00054 0.00303 0.00083 0.00425 -3.12471 D8 0.00624 0.00025 0.00087 0.00112 0.00216 0.00840 D9 0.00563 -0.00071 0.00013 -0.01144 -0.01166 -0.00602 D10 3.08782 0.00005 -0.00571 -0.00555 -0.01130 3.07652 D11 3.11847 -0.00199 -0.00105 -0.01041 -0.01279 3.10568 D12 -0.08253 -0.00123 -0.00689 -0.00451 -0.01243 -0.09496 D13 -1.42585 -0.00052 0.00560 -0.02047 -0.01500 -1.44085 D14 0.59538 0.00105 -0.00457 -0.00828 -0.01280 0.58258 D15 2.65159 -0.00077 -0.00558 -0.01115 -0.01687 2.63472 D16 1.74393 0.00080 0.00666 -0.02132 -0.01383 1.73010 D17 -2.51802 0.00237 -0.00351 -0.00913 -0.01163 -2.52965 D18 -0.46181 0.00055 -0.00453 -0.01199 -0.01570 -0.47751 D19 0.00088 0.00073 0.00002 0.00816 0.00861 0.00948 D20 3.14066 0.00046 -0.00056 0.00743 0.00711 -3.13542 D21 -3.08509 0.00030 0.00485 0.00328 0.00816 -3.07693 D22 0.05469 0.00003 0.00428 0.00256 0.00666 0.06135 D23 -1.46757 -0.00127 -0.01950 -0.01667 -0.03701 -1.50458 D24 2.68967 -0.00189 -0.00440 -0.01711 -0.02271 2.66696 D25 0.62048 -0.00264 -0.01347 -0.01453 -0.03030 0.59018 D26 1.61596 -0.00061 -0.02504 -0.01099 -0.03653 1.57943 D27 -0.50998 -0.00123 -0.00994 -0.01142 -0.02224 -0.53222 D28 -2.57917 -0.00198 -0.01901 -0.00884 -0.02982 -2.60899 D29 -0.00295 -0.00024 -0.00019 -0.00071 -0.00107 -0.00402 D30 3.14040 -0.00022 -0.00048 -0.00165 -0.00228 3.13812 D31 3.14044 0.00003 0.00039 0.00002 0.00042 3.14086 D32 0.00061 0.00005 0.00009 -0.00093 -0.00079 -0.00018 D33 -0.00156 -0.00027 0.00022 -0.00331 -0.00322 -0.00478 D34 -3.13678 0.00003 0.00238 -0.00358 -0.00111 -3.13789 D35 3.13827 -0.00028 0.00051 -0.00236 -0.00201 3.13626 D36 0.00306 0.00001 0.00267 -0.00264 0.00009 0.00315 D37 0.47412 0.00036 0.04083 0.02286 0.06522 0.53934 D38 -1.80645 0.00767 0.14653 0.11415 0.26243 -1.54402 D39 -1.75105 -0.00181 0.04166 0.02403 0.06666 -1.68438 D40 2.25157 0.00549 0.14735 0.11533 0.26387 2.51545 D41 2.51641 0.00251 0.02267 0.04783 0.07058 2.58699 D42 0.23584 0.00981 0.12836 0.13912 0.26779 0.50363 D43 -0.50498 -0.00039 0.07524 0.02147 0.09576 -0.40922 D44 1.63108 -0.00082 0.07751 0.01870 0.09479 1.72587 D45 -2.64735 -0.00223 0.07370 0.01463 0.08693 -2.56042 D46 -0.01343 0.00081 -0.08035 -0.02525 -0.10610 -0.11953 D47 1.95365 0.00587 -0.08254 -0.06225 -0.14183 1.81183 Item Value Threshold Converged? Maximum Force 0.012963 0.000450 NO RMS Force 0.003670 0.000300 NO Maximum Displacement 0.559467 0.001800 NO RMS Displacement 0.069263 0.001200 NO Predicted change in Energy=-5.106940D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.992216 0.773161 0.056235 2 6 0 -2.584124 0.779932 0.088838 3 6 0 -1.907206 1.993918 0.021706 4 6 0 -2.639565 3.192271 -0.084852 5 6 0 -4.032567 3.182381 -0.112863 6 6 0 -4.713536 1.964256 -0.038890 7 1 0 -4.527521 -0.172986 0.097540 8 1 0 -2.112725 4.144105 -0.143458 9 1 0 -4.586046 4.116054 -0.192260 10 1 0 -5.801550 1.944099 -0.063366 11 6 0 -1.892916 -0.539002 0.157930 12 1 0 -1.837469 -0.935352 1.192401 13 1 0 -2.527754 -1.267956 -0.422488 14 6 0 -0.424800 2.117345 0.129138 15 1 0 -0.129638 2.184035 1.206500 16 1 0 -0.049479 3.018760 -0.408913 17 8 0 0.372086 1.050777 -0.415164 18 16 0 -0.233146 -0.527207 -0.623095 19 8 0 -0.564007 -0.862012 -2.009863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408486 0.000000 3 C 2.416342 1.391576 0.000000 4 C 2.775187 2.419219 1.408459 0.000000 5 C 2.415484 2.812549 2.438793 1.393318 0.000000 6 C 1.395728 2.439945 2.807141 2.410703 1.397505 7 H 1.087865 2.164468 3.401070 3.862978 3.398196 8 H 3.864664 3.404972 2.166293 1.089488 2.147473 9 H 3.404309 3.900822 3.424241 2.157243 1.088296 10 H 2.158493 3.424950 3.895592 3.399491 2.159883 11 C 2.477736 1.490681 2.536621 3.812982 4.301177 12 H 2.975370 2.171991 3.155315 4.394543 4.845399 13 H 2.557339 2.111511 3.349957 4.474386 4.708060 14 C 3.812952 2.540270 1.491409 2.471122 3.769462 15 H 4.270033 3.040587 2.144674 2.997309 4.239135 16 H 4.561168 3.418264 2.164921 2.616041 3.997425 17 O 4.398456 3.011071 2.505103 3.710141 4.902661 18 S 4.035227 2.782546 3.094239 4.462631 5.334508 19 O 4.323791 3.343860 3.753371 4.944777 5.655672 6 7 8 9 10 6 C 0.000000 7 H 2.149655 0.000000 8 H 3.395128 4.952433 0.000000 9 H 2.161021 4.299217 2.473961 0.000000 10 H 1.088476 2.476104 4.295797 2.492278 0.000000 11 C 3.776365 2.660594 4.697941 5.389353 4.635967 12 H 4.265626 3.002716 5.259389 5.915121 5.057878 13 H 3.920712 2.338473 5.435119 5.768634 4.600436 14 C 4.294755 4.698823 2.651633 4.627537 5.382983 15 H 4.755146 5.111430 3.097885 5.054581 5.817277 16 H 4.796074 5.522373 2.365133 4.672412 5.861794 17 O 5.180692 5.076082 3.977033 5.833411 6.247845 18 S 5.159707 4.368804 5.058066 6.379125 6.117825 19 O 5.393617 4.541514 5.562662 6.652941 6.252597 11 12 13 14 15 11 C 0.000000 12 H 1.109188 0.000000 13 H 1.127510 1.787452 0.000000 14 C 3.035189 3.527765 4.023303 0.000000 15 H 3.409337 3.556327 4.507860 1.119051 0.000000 16 H 4.046881 4.625594 4.951562 1.114861 1.820096 17 O 2.825963 3.378033 3.712903 1.438353 2.041028 18 S 1.834387 2.456922 2.419541 2.756128 3.272455 19 O 2.563135 3.446966 2.557509 3.670323 4.451075 16 17 18 19 16 H 0.000000 17 O 2.012638 0.000000 18 S 3.557174 1.702813 0.000000 19 O 4.229441 2.660469 1.464476 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 -1.651281 -1.461228 0.206336 2 6 0 -0.550835 -0.595141 0.357151 3 6 0 -0.721230 0.767772 0.133727 4 6 0 -1.986585 1.256284 -0.245731 5 6 0 -3.074099 0.397345 -0.390204 6 6 0 -2.905656 -0.970685 -0.159684 7 1 0 -1.522647 -2.529143 0.369007 8 1 0 -2.122215 2.321974 -0.427095 9 1 0 -4.047110 0.788716 -0.680836 10 1 0 -3.747281 -1.651594 -0.272866 11 6 0 0.759744 -1.207088 0.717753 12 1 0 0.855903 -1.392957 1.807021 13 1 0 0.790778 -2.220191 0.223851 14 6 0 0.355905 1.777750 0.343552 15 1 0 0.360503 2.106605 1.413182 16 1 0 0.214560 2.668465 -0.311858 17 8 0 1.708474 1.374094 0.067003 18 16 0 2.198224 -0.256588 0.091416 19 8 0 2.377796 -0.846159 -1.237060 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0557453 0.7355262 0.5977083 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 341.0513862037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\end_pm6_min1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999827 -0.015332 -0.004119 0.009725 Ang= -2.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700443299716E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005078852 0.002943458 -0.000585475 2 6 -0.002637611 -0.010402518 0.000737397 3 6 0.000499084 0.007811523 -0.000264399 4 6 -0.001505864 0.001752733 -0.000177241 5 6 0.002439351 0.002168611 0.000147853 6 6 0.000460587 -0.005268593 0.000149582 7 1 -0.000396586 -0.000600012 0.000296322 8 1 0.000455124 0.000222823 -0.000258675 9 1 0.000019847 0.000094431 -0.000148519 10 1 -0.000235697 -0.000215644 0.000141896 11 6 -0.004349864 0.003977657 0.000823182 12 1 0.001466668 0.003122234 -0.003373662 13 1 0.006679751 -0.000500786 0.003990150 14 6 0.010635770 -0.003032842 0.000905492 15 1 0.000353319 -0.000150849 -0.003393663 16 1 0.001209878 -0.002399285 0.000472564 17 8 -0.015339107 -0.005261711 0.003230046 18 16 0.000680782 0.001290960 -0.003275815 19 8 0.004643420 0.004447811 0.000582967 ------------------------------------------------------------------- Cartesian Forces: Max 0.015339107 RMS 0.003854061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011730309 RMS 0.002736233 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -6.02D-03 DEPred=-5.11D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.78D-01 DXNew= 3.8277D+00 1.7340D+00 Trust test= 1.18D+00 RLast= 5.78D-01 DXMaxT set to 2.28D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00359 0.00828 0.01095 0.01331 0.01566 Eigenvalues --- 0.02152 0.02153 0.02155 0.02155 0.02155 Eigenvalues --- 0.02156 0.03891 0.04240 0.05579 0.05977 Eigenvalues --- 0.07260 0.07526 0.09935 0.12109 0.12373 Eigenvalues --- 0.12703 0.15142 0.15999 0.16000 0.16002 Eigenvalues --- 0.16031 0.20001 0.22000 0.22604 0.23304 Eigenvalues --- 0.23946 0.24626 0.28043 0.28895 0.32684 Eigenvalues --- 0.33712 0.33719 0.33729 0.34009 0.35878 Eigenvalues --- 0.37219 0.37284 0.37790 0.40902 0.42119 Eigenvalues --- 0.42479 0.46157 0.46436 0.46687 0.49588 Eigenvalues --- 0.53227 RFO step: Lambda=-3.60497374D-03 EMin= 3.59180014D-03 Quartic linear search produced a step of 0.58763. Iteration 1 RMS(Cart)= 0.04393249 RMS(Int)= 0.00253459 Iteration 2 RMS(Cart)= 0.00255817 RMS(Int)= 0.00083035 Iteration 3 RMS(Cart)= 0.00000879 RMS(Int)= 0.00083034 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66165 0.00294 0.00152 0.00410 0.00556 2.66721 R2 2.63754 -0.00262 -0.00109 -0.00554 -0.00654 2.63100 R3 2.05577 0.00073 -0.00028 0.00132 0.00104 2.05681 R4 2.62970 0.00796 -0.00129 0.01143 0.01043 2.64012 R5 2.81698 -0.00097 0.00040 -0.01447 -0.01371 2.80327 R6 2.66160 0.00072 0.00128 -0.00199 -0.00081 2.66079 R7 2.81836 0.00365 0.00117 0.01043 0.01165 2.83001 R8 2.63299 -0.00014 -0.00141 -0.00118 -0.00253 2.63046 R9 2.05883 0.00043 0.00035 0.00059 0.00094 2.05977 R10 2.64090 0.00458 0.00149 0.00557 0.00722 2.64812 R11 2.05658 0.00008 -0.00010 -0.00028 -0.00038 2.05620 R12 2.05692 0.00024 -0.00032 0.00054 0.00022 2.05714 R13 2.09606 -0.00419 -0.00776 -0.01702 -0.02479 2.07128 R14 2.13068 -0.00549 -0.00551 -0.02490 -0.03042 2.10027 R15 3.46649 -0.00031 -0.01534 0.02115 0.00540 3.47189 R16 2.11470 -0.00318 0.00506 -0.00780 -0.00274 2.11196 R17 2.10678 -0.00176 0.00587 -0.00290 0.00296 2.10974 R18 2.71809 -0.00944 0.00155 -0.01645 -0.01492 2.70317 R19 3.21785 -0.01173 0.00727 -0.06811 -0.06113 3.15672 R20 2.76746 -0.00262 0.00051 -0.01244 -0.01193 2.75553 A1 2.11080 -0.00099 0.00020 -0.00162 -0.00157 2.10923 A2 2.08890 0.00054 0.00165 -0.00038 0.00134 2.09024 A3 2.08346 0.00046 -0.00187 0.00203 0.00023 2.08369 A4 2.08218 -0.00043 -0.00074 -0.00373 -0.00452 2.07766 A5 2.04921 0.00329 0.00166 0.01161 0.01387 2.06309 A6 2.15143 -0.00287 -0.00094 -0.00792 -0.00940 2.14203 A7 2.08628 0.00021 0.00088 0.00461 0.00561 2.09189 A8 2.15583 -0.00376 0.00059 -0.02092 -0.02137 2.13446 A9 2.03966 0.00356 -0.00146 0.01687 0.01627 2.05593 A10 2.11220 -0.00142 -0.00041 -0.00469 -0.00530 2.10689 A11 2.08973 0.00043 0.00089 -0.00031 0.00068 2.09041 A12 2.08125 0.00100 -0.00048 0.00501 0.00463 2.08589 A13 2.08551 0.00134 0.00000 0.00212 0.00217 2.08769 A14 2.09883 -0.00074 -0.00110 -0.00045 -0.00158 2.09725 A15 2.09884 -0.00060 0.00110 -0.00167 -0.00060 2.09825 A16 2.08936 0.00129 0.00006 0.00325 0.00339 2.09275 A17 2.09707 -0.00087 -0.00127 -0.00159 -0.00290 2.09417 A18 2.09673 -0.00042 0.00120 -0.00165 -0.00049 2.09624 A19 1.96337 -0.00018 -0.00185 0.00160 -0.00008 1.96330 A20 1.86199 0.00218 0.00488 0.03493 0.04040 1.90239 A21 1.97591 0.00322 0.00017 0.02142 0.02064 1.99655 A22 1.85170 0.00009 -0.00057 -0.00641 -0.00777 1.84393 A23 1.93281 -0.00207 0.00184 -0.02735 -0.02530 1.90751 A24 1.86965 -0.00346 -0.00458 -0.02482 -0.02984 1.83981 A25 1.91394 0.00148 -0.00405 0.00801 0.00338 1.91732 A26 1.94633 0.00208 0.00271 0.01465 0.01847 1.96480 A27 2.05111 -0.00154 0.00201 -0.01355 -0.01271 2.03840 A28 1.90462 -0.00072 -0.00590 -0.00623 -0.01222 1.89240 A29 1.83629 -0.00091 0.00433 0.00423 0.00956 1.84585 A30 1.80329 -0.00066 0.00059 -0.00852 -0.00810 1.79519 A31 2.13702 0.00907 0.00475 0.06043 0.06343 2.20046 A32 1.84997 -0.00443 -0.00609 -0.04911 -0.05724 1.79273 A33 1.76939 0.00731 0.03668 0.06375 0.09790 1.86729 A34 1.99083 -0.00241 -0.11675 0.05534 -0.05887 1.93196 D1 -0.00273 0.00020 0.00441 0.00590 0.01019 0.00746 D2 -3.11617 0.00075 0.00508 0.00762 0.01224 -3.10393 D3 3.13016 0.00011 0.00190 0.00903 0.01093 3.14109 D4 0.01672 0.00066 0.00257 0.01076 0.01299 0.02971 D5 0.00821 0.00011 0.00001 0.00152 0.00143 0.00963 D6 3.14131 0.00000 -0.00122 0.00211 0.00091 -3.14096 D7 -3.12471 0.00020 0.00250 -0.00159 0.00067 -3.12403 D8 0.00840 0.00009 0.00127 -0.00100 0.00016 0.00856 D9 -0.00602 -0.00046 -0.00685 -0.01065 -0.01728 -0.02331 D10 3.07652 -0.00009 -0.00664 0.00162 -0.00511 3.07141 D11 3.10568 -0.00093 -0.00751 -0.01215 -0.01904 3.08664 D12 -0.09496 -0.00056 -0.00730 0.00013 -0.00686 -0.10182 D13 -1.44085 -0.00079 -0.00881 -0.04188 -0.05075 -1.49160 D14 0.58258 0.00054 -0.00752 -0.02759 -0.03517 0.54742 D15 2.63472 -0.00049 -0.00992 -0.02358 -0.03311 2.60161 D16 1.73010 -0.00027 -0.00813 -0.04017 -0.04872 1.68138 D17 -2.52965 0.00106 -0.00683 -0.02588 -0.03314 -2.56278 D18 -0.47751 0.00003 -0.00923 -0.02187 -0.03108 -0.50859 D19 0.00948 0.00039 0.00506 0.00824 0.01308 0.02256 D20 -3.13542 0.00030 0.00418 0.01076 0.01484 -3.12058 D21 -3.07693 0.00029 0.00480 -0.00199 0.00268 -3.07425 D22 0.06135 0.00019 0.00391 0.00053 0.00445 0.06580 D23 -1.50458 -0.00007 -0.02175 -0.01736 -0.03816 -1.54274 D24 2.66696 -0.00152 -0.01335 -0.02449 -0.03724 2.62972 D25 0.59018 -0.00119 -0.01780 -0.01492 -0.03179 0.55839 D26 1.57943 0.00019 -0.02147 -0.00573 -0.02652 1.55290 D27 -0.53222 -0.00126 -0.01307 -0.01287 -0.02560 -0.55782 D28 -2.60899 -0.00093 -0.01752 -0.00329 -0.02016 -2.62915 D29 -0.00402 -0.00009 -0.00063 -0.00080 -0.00135 -0.00537 D30 3.13812 -0.00007 -0.00134 0.00129 0.00003 3.13816 D31 3.14086 0.00001 0.00025 -0.00330 -0.00310 3.13776 D32 -0.00018 0.00003 -0.00046 -0.00121 -0.00172 -0.00190 D33 -0.00478 -0.00018 -0.00189 -0.00406 -0.00587 -0.01065 D34 -3.13789 -0.00006 -0.00065 -0.00465 -0.00534 3.13995 D35 3.13626 -0.00020 -0.00118 -0.00615 -0.00725 3.12901 D36 0.00315 -0.00009 0.00006 -0.00673 -0.00672 -0.00357 D37 0.53934 0.00152 0.03832 0.03490 0.07138 0.61072 D38 -1.54402 0.00271 0.15421 -0.03555 0.11974 -1.42428 D39 -1.68438 0.00088 0.03917 0.03818 0.07615 -1.60824 D40 2.51545 0.00207 0.15506 -0.03227 0.12450 2.63995 D41 2.58699 0.00380 0.04147 0.07402 0.11331 2.70030 D42 0.50363 0.00500 0.15736 0.00356 0.16167 0.66530 D43 -0.40922 0.00003 0.05627 0.02655 0.08498 -0.32424 D44 1.72587 0.00024 0.05570 0.03149 0.08856 1.81443 D45 -2.56042 -0.00117 0.05109 0.02276 0.07538 -2.48504 D46 -0.11953 -0.00057 -0.06235 -0.03459 -0.09772 -0.21725 D47 1.81183 0.00441 -0.08334 0.03903 -0.04086 1.77097 Item Value Threshold Converged? Maximum Force 0.011730 0.000450 NO RMS Force 0.002736 0.000300 NO Maximum Displacement 0.232474 0.001800 NO RMS Displacement 0.044287 0.001200 NO Predicted change in Energy=-3.197247D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.008880 0.775090 0.069174 2 6 0 -2.597763 0.776649 0.098865 3 6 0 -1.919324 1.996038 0.030467 4 6 0 -2.645231 3.196005 -0.094798 5 6 0 -4.036850 3.185316 -0.124727 6 6 0 -4.722087 1.966208 -0.035624 7 1 0 -4.549342 -0.168218 0.121282 8 1 0 -2.113869 4.144890 -0.167842 9 1 0 -4.588877 4.118270 -0.218597 10 1 0 -5.810333 1.948703 -0.056696 11 6 0 -1.896375 -0.528929 0.162663 12 1 0 -1.789987 -0.897966 1.189243 13 1 0 -2.504228 -1.292565 -0.368951 14 6 0 -0.429061 2.090022 0.144549 15 1 0 -0.136203 2.191108 1.218349 16 1 0 -0.009994 2.958066 -0.418742 17 8 0 0.327257 0.986667 -0.362207 18 16 0 -0.255238 -0.549785 -0.662994 19 8 0 -0.497796 -0.738992 -2.088337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411429 0.000000 3 C 2.420425 1.397093 0.000000 4 C 2.783388 2.427559 1.408031 0.000000 5 C 2.418174 2.814719 2.433595 1.391982 0.000000 6 C 1.392268 2.438419 2.803701 2.414380 1.401325 7 H 1.088414 2.168395 3.407235 3.871734 3.401376 8 H 3.873344 3.413259 2.166735 1.089984 2.149535 9 H 3.405299 3.902787 3.419417 2.154915 1.088094 10 H 2.153705 3.423232 3.892273 3.402217 2.163118 11 C 2.484327 1.483425 2.528530 3.808176 4.296492 12 H 2.996190 2.155403 3.120056 4.375020 4.842324 13 H 2.594442 2.123498 3.364009 4.499144 4.739197 14 C 3.814424 2.535805 1.497575 2.488352 3.779989 15 H 4.280576 3.051757 2.151426 3.004895 4.243507 16 H 4.581979 3.423894 2.184680 2.665714 4.043966 17 O 4.362675 2.968575 2.494022 3.713269 4.892431 18 S 4.047369 2.797728 3.119501 4.479493 5.342406 19 O 4.390331 3.389820 3.740383 4.906106 5.637452 6 7 8 9 10 6 C 0.000000 7 H 2.147146 0.000000 8 H 3.401020 4.961656 0.000000 9 H 2.163931 4.300124 2.475671 0.000000 10 H 1.088591 2.470452 4.301097 2.495033 0.000000 11 C 3.774874 2.677697 4.690536 5.384365 4.637440 12 H 4.277967 3.047476 5.232302 5.914256 5.081247 13 H 3.955958 2.384738 5.455157 5.800474 4.640437 14 C 4.298589 4.698607 2.675565 4.642169 5.386888 15 H 4.759555 5.123063 3.106438 5.060145 5.820675 16 H 4.830568 5.538137 2.428537 4.727822 5.898629 17 O 5.153836 5.034753 3.996404 5.830603 6.220037 18 S 5.164935 4.381782 5.073427 6.385034 6.121203 19 O 5.419997 4.650078 5.491111 6.620111 6.290813 11 12 13 14 15 11 C 0.000000 12 H 1.096072 0.000000 13 H 1.111413 1.758925 0.000000 14 C 3.002040 3.445516 4.001487 0.000000 15 H 3.407533 3.504030 4.501448 1.117600 0.000000 16 H 4.006944 4.541253 4.928645 1.116429 1.812242 17 O 2.741726 3.231341 3.634866 1.430458 2.040497 18 S 1.837247 2.430529 2.386659 2.766030 3.326577 19 O 2.658411 3.526693 2.699722 3.604695 4.432878 16 17 18 19 16 H 0.000000 17 O 2.000837 0.000000 18 S 3.524886 1.670466 0.000000 19 O 4.085797 2.576458 1.458162 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 -1.671636 -1.458258 0.210550 2 6 0 -0.562483 -0.599838 0.368745 3 6 0 -0.727469 0.769486 0.146028 4 6 0 -1.980891 1.267978 -0.257694 5 6 0 -3.069246 0.414123 -0.412703 6 6 0 -2.913540 -0.957280 -0.170377 7 1 0 -1.556212 -2.527088 0.380621 8 1 0 -2.102988 2.333874 -0.450106 9 1 0 -4.034632 0.809483 -0.722008 10 1 0 -3.759703 -1.632024 -0.287675 11 6 0 0.744476 -1.202094 0.728879 12 1 0 0.858988 -1.339612 1.810243 13 1 0 0.806988 -2.220766 0.288835 14 6 0 0.374903 1.756333 0.377634 15 1 0 0.353145 2.107711 1.438337 16 1 0 0.299965 2.647335 -0.290882 17 8 0 1.710062 1.297302 0.147739 18 16 0 2.203176 -0.297031 0.074256 19 8 0 2.379807 -0.718441 -1.310465 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0768417 0.7288715 0.6012067 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 341.3512129735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\end_pm6_min1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.010160 0.000433 0.002005 Ang= -1.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.730609624126E-01 A.U. after 18 cycles NFock= 17 Conv=0.33D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000733206 0.000257930 -0.000464300 2 6 -0.004145810 -0.002256480 -0.001481384 3 6 0.002886768 0.003628178 -0.000238332 4 6 0.000395929 0.000312380 0.000259971 5 6 0.000247510 0.000124483 0.000115629 6 6 0.000365609 -0.000682743 -0.000046068 7 1 0.000189531 -0.000477218 0.000167095 8 1 0.000248203 -0.000184936 -0.000019084 9 1 -0.000257200 -0.000030844 -0.000077741 10 1 -0.000237714 0.000254745 0.000063880 11 6 0.001186804 -0.001040558 -0.006452640 12 1 0.001732964 0.001079645 0.003948164 13 1 -0.001008560 -0.002636274 0.001038805 14 6 0.003295067 0.000616194 0.000151402 15 1 0.000235547 -0.001620768 -0.002859243 16 1 -0.001339098 -0.002166942 0.000505816 17 8 -0.001066117 0.001866028 0.004871134 18 16 0.000423648 0.002243476 -0.000059049 19 8 -0.002419873 0.000713701 0.000575946 ------------------------------------------------------------------- Cartesian Forces: Max 0.006452640 RMS 0.001828146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004709842 RMS 0.001179165 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -3.02D-03 DEPred=-3.20D-03 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 4.01D-01 DXNew= 3.8277D+00 1.2027D+00 Trust test= 9.44D-01 RLast= 4.01D-01 DXMaxT set to 2.28D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00337 0.00702 0.01094 0.01291 0.01557 Eigenvalues --- 0.02153 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.03895 0.04215 0.05619 0.06459 Eigenvalues --- 0.07117 0.07721 0.10779 0.12192 0.12614 Eigenvalues --- 0.12777 0.15915 0.15999 0.16000 0.16002 Eigenvalues --- 0.17319 0.19852 0.22000 0.22563 0.23511 Eigenvalues --- 0.23854 0.24631 0.28076 0.28679 0.32688 Eigenvalues --- 0.33712 0.33719 0.33730 0.34008 0.36427 Eigenvalues --- 0.37221 0.37367 0.37879 0.39707 0.42147 Eigenvalues --- 0.42447 0.45915 0.46459 0.46685 0.49565 Eigenvalues --- 0.51136 RFO step: Lambda=-1.85220108D-03 EMin= 3.37370808D-03 Quartic linear search produced a step of 0.06485. Iteration 1 RMS(Cart)= 0.04746680 RMS(Int)= 0.00248714 Iteration 2 RMS(Cart)= 0.00239017 RMS(Int)= 0.00024630 Iteration 3 RMS(Cart)= 0.00000483 RMS(Int)= 0.00024627 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66721 -0.00011 0.00036 -0.00123 -0.00090 2.66632 R2 2.63100 -0.00010 -0.00042 -0.00209 -0.00249 2.62852 R3 2.05681 0.00033 0.00007 0.00124 0.00131 2.05811 R4 2.64012 0.00447 0.00068 0.01174 0.01244 2.65256 R5 2.80327 0.00140 -0.00089 0.00531 0.00443 2.80770 R6 2.66079 -0.00049 -0.00005 -0.00118 -0.00126 2.65954 R7 2.83001 0.00038 0.00076 0.00332 0.00413 2.83414 R8 2.63046 0.00054 -0.00016 -0.00026 -0.00040 2.63007 R9 2.05977 -0.00004 0.00006 -0.00021 -0.00015 2.05963 R10 2.64812 0.00088 0.00047 0.00260 0.00312 2.65124 R11 2.05620 0.00011 -0.00002 0.00049 0.00046 2.05666 R12 2.05714 0.00023 0.00001 0.00086 0.00087 2.05801 R13 2.07128 0.00350 -0.00161 0.00846 0.00686 2.07813 R14 2.10027 0.00187 -0.00197 0.00595 0.00397 2.10424 R15 3.47189 -0.00208 0.00035 -0.00925 -0.00900 3.46289 R16 2.11196 -0.00283 -0.00018 -0.00810 -0.00828 2.10368 R17 2.10974 -0.00244 0.00019 -0.00695 -0.00676 2.10298 R18 2.70317 -0.00471 -0.00097 -0.01242 -0.01335 2.68982 R19 3.15672 -0.00079 -0.00396 -0.01412 -0.01813 3.13860 R20 2.75553 -0.00025 -0.00077 0.01220 0.01142 2.76695 A1 2.10923 -0.00066 -0.00010 -0.00482 -0.00499 2.10424 A2 2.09024 -0.00009 0.00009 -0.00125 -0.00113 2.08911 A3 2.08369 0.00075 0.00002 0.00609 0.00614 2.08983 A4 2.07766 0.00044 -0.00029 0.00418 0.00393 2.08158 A5 2.06309 0.00122 0.00090 0.00796 0.00913 2.07222 A6 2.14203 -0.00164 -0.00061 -0.01183 -0.01281 2.12922 A7 2.09189 -0.00062 0.00036 -0.00238 -0.00199 2.08991 A8 2.13446 0.00057 -0.00139 0.00226 0.00054 2.13499 A9 2.05593 0.00004 0.00106 0.00046 0.00179 2.05771 A10 2.10689 -0.00033 -0.00034 -0.00293 -0.00333 2.10356 A11 2.09041 -0.00015 0.00004 -0.00108 -0.00101 2.08940 A12 2.08589 0.00048 0.00030 0.00401 0.00434 2.09023 A13 2.08769 0.00069 0.00014 0.00368 0.00385 2.09153 A14 2.09725 -0.00011 -0.00010 0.00019 0.00007 2.09733 A15 2.09825 -0.00059 -0.00004 -0.00387 -0.00392 2.09432 A16 2.09275 0.00048 0.00022 0.00220 0.00244 2.09518 A17 2.09417 0.00002 -0.00019 0.00104 0.00084 2.09501 A18 2.09624 -0.00050 -0.00003 -0.00323 -0.00327 2.09297 A19 1.96330 -0.00028 0.00000 -0.00859 -0.00881 1.95449 A20 1.90239 0.00102 0.00262 0.01371 0.01659 1.91897 A21 1.99655 -0.00127 0.00134 -0.01347 -0.01268 1.98387 A22 1.84393 -0.00006 -0.00050 0.00591 0.00538 1.84931 A23 1.90751 -0.00017 -0.00164 -0.00804 -0.00982 1.89769 A24 1.83981 0.00097 -0.00194 0.01394 0.01215 1.85197 A25 1.91732 0.00131 0.00022 0.00838 0.00856 1.92588 A26 1.96480 -0.00062 0.00120 -0.00315 -0.00177 1.96304 A27 2.03840 0.00002 -0.00082 -0.00148 -0.00275 2.03565 A28 1.89240 0.00052 -0.00079 0.01121 0.01036 1.90275 A29 1.84585 -0.00124 0.00062 -0.01451 -0.01364 1.83221 A30 1.79519 -0.00006 -0.00053 -0.00055 -0.00103 1.79416 A31 2.20046 -0.00017 0.00411 0.00265 0.00609 2.20655 A32 1.79273 0.00218 -0.00371 -0.00368 -0.00865 1.78408 A33 1.86729 -0.00361 0.00635 -0.04432 -0.03890 1.82839 A34 1.93196 0.00112 -0.00382 -0.04762 -0.05240 1.87956 D1 0.00746 0.00007 0.00066 0.00235 0.00300 0.01045 D2 -3.10393 -0.00036 0.00079 -0.00858 -0.00796 -3.11189 D3 3.14109 0.00019 0.00071 0.00580 0.00652 -3.13557 D4 0.02971 -0.00024 0.00084 -0.00514 -0.00443 0.02528 D5 0.00963 -0.00008 0.00009 -0.00020 -0.00014 0.00949 D6 -3.14096 0.00003 0.00006 0.00111 0.00118 -3.13979 D7 -3.12403 -0.00020 0.00004 -0.00360 -0.00364 -3.12767 D8 0.00856 -0.00009 0.00001 -0.00229 -0.00232 0.00624 D9 -0.02331 0.00000 -0.00112 -0.00371 -0.00478 -0.02809 D10 3.07141 -0.00011 -0.00033 0.00526 0.00497 3.07638 D11 3.08664 0.00051 -0.00123 0.00812 0.00696 3.09360 D12 -0.10182 0.00040 -0.00044 0.01708 0.01670 -0.08512 D13 -1.49160 -0.00095 -0.00329 -0.06029 -0.06355 -1.55516 D14 0.54742 -0.00054 -0.00228 -0.04936 -0.05160 0.49581 D15 2.60161 0.00059 -0.00215 -0.03068 -0.03276 2.56885 D16 1.68138 -0.00145 -0.00316 -0.07196 -0.07514 1.60624 D17 -2.56278 -0.00104 -0.00215 -0.06103 -0.06319 -2.62597 D18 -0.50859 0.00009 -0.00202 -0.04236 -0.04435 -0.55294 D19 0.02256 -0.00008 0.00085 0.00289 0.00367 0.02623 D20 -3.12058 -0.00002 0.00096 0.00574 0.00668 -3.11390 D21 -3.07425 0.00001 0.00017 -0.00572 -0.00562 -3.07987 D22 0.06580 0.00007 0.00029 -0.00287 -0.00261 0.06319 D23 -1.54274 0.00085 -0.00247 -0.00246 -0.00477 -1.54751 D24 2.62972 -0.00031 -0.00242 -0.02050 -0.02289 2.60683 D25 0.55839 0.00026 -0.00206 -0.01611 -0.01804 0.54035 D26 1.55290 0.00073 -0.00172 0.00625 0.00471 1.55761 D27 -0.55782 -0.00043 -0.00166 -0.01179 -0.01341 -0.57123 D28 -2.62915 0.00014 -0.00131 -0.00740 -0.00857 -2.63772 D29 -0.00537 0.00005 -0.00009 -0.00080 -0.00088 -0.00625 D30 3.13816 0.00005 0.00000 0.00104 0.00107 3.13923 D31 3.13776 -0.00001 -0.00020 -0.00364 -0.00388 3.13388 D32 -0.00190 -0.00001 -0.00011 -0.00179 -0.00193 -0.00383 D33 -0.01065 0.00000 -0.00038 -0.00063 -0.00098 -0.01164 D34 3.13995 -0.00011 -0.00035 -0.00196 -0.00232 3.13764 D35 3.12901 0.00001 -0.00047 -0.00247 -0.00292 3.12608 D36 -0.00357 -0.00010 -0.00044 -0.00381 -0.00426 -0.00783 D37 0.61072 0.00055 0.00463 0.06396 0.06859 0.67931 D38 -1.42428 -0.00024 0.00777 0.13701 0.14452 -1.27976 D39 -1.60824 0.00206 0.00494 0.09280 0.09779 -1.51044 D40 2.63995 0.00127 0.00807 0.16584 0.17373 2.81367 D41 2.70030 0.00173 0.00735 0.08267 0.09004 2.79033 D42 0.66530 0.00094 0.01048 0.15571 0.16597 0.83127 D43 -0.32424 -0.00050 0.00551 0.05131 0.05708 -0.26715 D44 1.81443 0.00024 0.00574 0.04992 0.05585 1.87028 D45 -2.48504 0.00032 0.00489 0.05666 0.06179 -2.42325 D46 -0.21725 -0.00023 -0.00634 -0.07088 -0.07768 -0.29493 D47 1.77097 -0.00278 -0.00265 -0.14332 -0.14533 1.62563 Item Value Threshold Converged? Maximum Force 0.004710 0.000450 NO RMS Force 0.001179 0.000300 NO Maximum Displacement 0.328457 0.001800 NO RMS Displacement 0.047606 0.001200 NO Predicted change in Energy=-1.062890D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.012623 0.764140 0.056273 2 6 0 -2.602256 0.765110 0.096932 3 6 0 -1.914850 1.987425 0.035934 4 6 0 -2.636339 3.188257 -0.098732 5 6 0 -4.027429 3.176242 -0.140615 6 6 0 -4.717812 1.957847 -0.055594 7 1 0 -4.553276 -0.179835 0.108812 8 1 0 -2.101026 4.134803 -0.172139 9 1 0 -4.579606 4.108533 -0.242681 10 1 0 -5.806427 1.947205 -0.084510 11 6 0 -1.889243 -0.535844 0.178420 12 1 0 -1.735050 -0.856307 1.219030 13 1 0 -2.499854 -1.334389 -0.300533 14 6 0 -0.422477 2.075108 0.156027 15 1 0 -0.125374 2.175409 1.224168 16 1 0 0.001267 2.927866 -0.419890 17 8 0 0.323180 0.964547 -0.330485 18 16 0 -0.273202 -0.544362 -0.685487 19 8 0 -0.611786 -0.565180 -2.109856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410953 0.000000 3 C 2.428476 1.403675 0.000000 4 C 2.791869 2.431273 1.407366 0.000000 5 C 2.420170 2.810890 2.430524 1.391772 0.000000 6 C 1.390950 2.433406 2.804612 2.418326 1.402977 7 H 1.089107 2.167842 3.415205 3.880949 3.406169 8 H 3.881720 3.417376 2.165453 1.089907 2.151943 9 H 3.405262 3.899195 3.417257 2.154974 1.088340 10 H 2.153415 3.420085 3.893649 3.404391 2.162988 11 C 2.492714 1.485769 2.527419 3.808398 4.295719 12 H 3.027406 2.154099 3.085265 4.348254 4.833744 13 H 2.611437 2.139243 3.389674 4.529202 4.764961 14 C 3.823315 2.543821 1.499762 2.491021 3.781027 15 H 4.297251 3.065053 2.156261 3.013448 4.253272 16 H 4.584732 3.423880 2.182592 2.669815 4.045995 17 O 4.357629 2.963214 2.487834 3.709090 4.884203 18 S 4.030590 2.784132 3.102483 4.456584 5.313567 19 O 4.245574 3.256003 3.580249 4.715053 5.435326 6 7 8 9 10 6 C 0.000000 7 H 2.150300 0.000000 8 H 3.405920 4.970771 0.000000 9 H 2.163227 4.302829 2.479723 0.000000 10 H 1.089052 2.476300 4.303867 2.490271 0.000000 11 C 3.778103 2.688617 4.688570 5.383829 4.645320 12 H 4.294298 3.103642 5.194272 5.905737 5.112241 13 H 3.977204 2.391046 5.485217 5.827015 4.663577 14 C 4.302143 4.706431 2.677230 4.644944 5.390838 15 H 4.772379 5.137850 3.113213 5.072355 5.834302 16 H 4.831496 5.539061 2.436742 4.733896 5.899449 17 O 5.145271 5.028162 3.994041 5.824917 6.212745 18 S 5.139297 4.368389 5.049658 6.355361 6.098005 19 O 5.238808 4.539419 5.297398 6.408863 6.115424 11 12 13 14 15 11 C 0.000000 12 H 1.099700 0.000000 13 H 1.113515 1.767076 0.000000 14 C 2.994824 3.383197 4.018533 0.000000 15 H 3.399370 3.432548 4.503504 1.113219 0.000000 16 H 3.991152 4.474464 4.943346 1.112850 1.812500 17 O 2.721208 3.154809 3.640813 1.423392 2.020974 18 S 1.832483 2.421053 2.393807 2.755368 3.326528 19 O 2.620871 3.525331 2.725827 3.484420 4.343172 16 17 18 19 16 H 0.000000 17 O 1.991543 0.000000 18 S 3.493171 1.660874 0.000000 19 O 3.928510 2.525943 1.464206 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 -1.668170 -1.451506 0.218616 2 6 0 -0.551059 -0.604789 0.379623 3 6 0 -0.698003 0.774030 0.161520 4 6 0 -1.943270 1.287623 -0.246170 5 6 0 -3.038416 0.443504 -0.404752 6 6 0 -2.900308 -0.931754 -0.164055 7 1 0 -1.563437 -2.521685 0.391536 8 1 0 -2.050099 2.354738 -0.440462 9 1 0 -3.999286 0.847228 -0.718151 10 1 0 -3.757287 -1.592963 -0.284151 11 6 0 0.754557 -1.208125 0.752265 12 1 0 0.880708 -1.275459 1.842629 13 1 0 0.812410 -2.253200 0.372283 14 6 0 0.420554 1.746134 0.392023 15 1 0 0.412899 2.101948 1.446819 16 1 0 0.366728 2.625565 -0.287784 17 8 0 1.741532 1.261632 0.176804 18 16 0 2.199263 -0.329549 0.045920 19 8 0 2.190198 -0.679643 -1.375787 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0619166 0.7444923 0.6158399 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 342.4605504733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\end_pm6_min1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.004313 -0.005994 0.005754 Ang= -1.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.739447352345E-01 A.U. after 17 cycles NFock= 16 Conv=0.85D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001792029 -0.000870415 -0.000168137 2 6 -0.000506247 0.000494965 -0.001382278 3 6 0.000352919 -0.000496587 -0.000087378 4 6 0.000850830 -0.000876630 0.000285938 5 6 -0.001305158 -0.000715439 0.000033662 6 6 -0.000033041 0.001882689 -0.000185207 7 1 0.000230431 0.000097508 -0.000119626 8 1 -0.000079660 -0.000082132 0.000106739 9 1 -0.000103147 -0.000054749 -0.000006351 10 1 -0.000032671 0.000182009 -0.000009927 11 6 0.000727110 -0.002397628 -0.000373145 12 1 0.000186002 0.000974604 0.002827613 13 1 -0.000077899 -0.000246071 0.001562601 14 6 -0.001172269 0.001504303 0.000474448 15 1 -0.000195522 -0.000079521 -0.000451331 16 1 -0.000921905 0.000027870 0.000050593 17 8 0.005942421 -0.000342530 0.005896824 18 16 -0.007045622 0.004757484 -0.009305024 19 8 0.001391397 -0.003759728 0.000849987 ------------------------------------------------------------------- Cartesian Forces: Max 0.009305024 RMS 0.002228328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003581331 RMS 0.001136806 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -8.84D-04 DEPred=-1.06D-03 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 4.08D-01 DXNew= 3.8277D+00 1.2245D+00 Trust test= 8.31D-01 RLast= 4.08D-01 DXMaxT set to 2.28D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00325 0.00558 0.01100 0.01327 0.01558 Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.03950 0.04300 0.05712 0.07056 Eigenvalues --- 0.07138 0.10327 0.10882 0.12033 0.12598 Eigenvalues --- 0.13904 0.15980 0.15997 0.16000 0.16012 Eigenvalues --- 0.16309 0.20341 0.22001 0.22654 0.23472 Eigenvalues --- 0.23847 0.24640 0.28048 0.28905 0.32680 Eigenvalues --- 0.33712 0.33718 0.33729 0.34008 0.36057 Eigenvalues --- 0.36956 0.37242 0.37970 0.40134 0.42171 Eigenvalues --- 0.42433 0.45631 0.46466 0.46783 0.49520 Eigenvalues --- 0.52271 RFO step: Lambda=-1.36613557D-03 EMin= 3.25440430D-03 Quartic linear search produced a step of -0.06182. Iteration 1 RMS(Cart)= 0.02975862 RMS(Int)= 0.00076657 Iteration 2 RMS(Cart)= 0.00086680 RMS(Int)= 0.00019376 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00019375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66632 -0.00116 0.00006 -0.00120 -0.00118 2.66514 R2 2.62852 0.00115 0.00015 0.00100 0.00118 2.62969 R3 2.05811 -0.00020 -0.00008 0.00044 0.00036 2.05847 R4 2.65256 -0.00050 -0.00077 0.00513 0.00437 2.65693 R5 2.80770 -0.00030 -0.00027 -0.00146 -0.00182 2.80587 R6 2.65954 -0.00053 0.00008 -0.00161 -0.00156 2.65798 R7 2.83414 -0.00039 -0.00026 0.00057 0.00047 2.83461 R8 2.63007 0.00062 0.00002 0.00155 0.00161 2.63168 R9 2.05963 -0.00012 0.00001 -0.00010 -0.00009 2.05953 R10 2.65124 -0.00146 -0.00019 0.00013 0.00000 2.65124 R11 2.05666 0.00001 -0.00003 0.00021 0.00018 2.05684 R12 2.05801 0.00003 -0.00005 0.00062 0.00056 2.05857 R13 2.07813 0.00242 -0.00042 0.00718 0.00675 2.08489 R14 2.10424 -0.00045 -0.00025 -0.00231 -0.00256 2.10168 R15 3.46289 0.00001 0.00056 0.00089 0.00129 3.46418 R16 2.10368 -0.00049 0.00051 -0.00651 -0.00600 2.09768 R17 2.10298 -0.00036 0.00042 -0.00417 -0.00375 2.09923 R18 2.68982 0.00164 0.00083 -0.00518 -0.00424 2.68558 R19 3.13860 0.00327 0.00112 -0.00195 -0.00086 3.13773 R20 2.76695 -0.00110 -0.00071 -0.00239 -0.00310 2.76385 A1 2.10424 0.00029 0.00031 -0.00187 -0.00165 2.10259 A2 2.08911 -0.00029 0.00007 -0.00136 -0.00125 2.08786 A3 2.08983 0.00000 -0.00038 0.00325 0.00291 2.09274 A4 2.08158 0.00003 -0.00024 0.00168 0.00154 2.08312 A5 2.07222 -0.00038 -0.00056 0.00828 0.00807 2.08029 A6 2.12922 0.00036 0.00079 -0.00983 -0.00950 2.11971 A7 2.08991 -0.00023 0.00012 -0.00080 -0.00069 2.08922 A8 2.13499 0.00070 -0.00003 -0.00182 -0.00206 2.13293 A9 2.05771 -0.00049 -0.00011 0.00275 0.00286 2.06057 A10 2.10356 0.00043 0.00021 -0.00080 -0.00064 2.10292 A11 2.08940 -0.00019 0.00006 -0.00081 -0.00072 2.08868 A12 2.09023 -0.00024 -0.00027 0.00160 0.00136 2.09158 A13 2.09153 -0.00030 -0.00024 0.00107 0.00087 2.09240 A14 2.09733 0.00027 0.00000 0.00081 0.00079 2.09812 A15 2.09432 0.00003 0.00024 -0.00190 -0.00167 2.09265 A16 2.09518 -0.00022 -0.00015 0.00082 0.00068 2.09586 A17 2.09501 0.00030 -0.00005 0.00132 0.00126 2.09627 A18 2.09297 -0.00008 0.00020 -0.00211 -0.00192 2.09105 A19 1.95449 -0.00080 0.00054 -0.00292 -0.00240 1.95209 A20 1.91897 0.00058 -0.00103 0.01537 0.01464 1.93361 A21 1.98387 -0.00147 0.00078 -0.01602 -0.01604 1.96783 A22 1.84931 -0.00017 -0.00033 0.00173 0.00133 1.85064 A23 1.89769 0.00176 0.00061 -0.00827 -0.00764 1.89005 A24 1.85197 0.00023 -0.00075 0.01208 0.01171 1.86367 A25 1.92588 -0.00053 -0.00053 0.00588 0.00543 1.93131 A26 1.96304 -0.00034 0.00011 -0.00496 -0.00479 1.95825 A27 2.03565 0.00017 0.00017 -0.00194 -0.00209 2.03356 A28 1.90275 0.00028 -0.00064 0.00578 0.00513 1.90789 A29 1.83221 0.00039 0.00084 -0.00780 -0.00688 1.82533 A30 1.79416 0.00014 0.00006 0.00317 0.00336 1.79752 A31 2.20655 -0.00247 -0.00038 -0.00054 -0.00169 2.20486 A32 1.78408 0.00087 0.00053 -0.01646 -0.01700 1.76708 A33 1.82839 0.00259 0.00240 0.01477 0.01744 1.84583 A34 1.87956 0.00358 0.00324 0.02842 0.03195 1.91151 D1 0.01045 0.00018 -0.00019 -0.00189 -0.00210 0.00835 D2 -3.11189 -0.00036 0.00049 -0.00980 -0.00934 -3.12123 D3 -3.13557 0.00011 -0.00040 0.00183 0.00142 -3.13415 D4 0.02528 -0.00043 0.00027 -0.00608 -0.00582 0.01945 D5 0.00949 -0.00018 0.00001 -0.00112 -0.00110 0.00839 D6 -3.13979 -0.00007 -0.00007 0.00248 0.00242 -3.13737 D7 -3.12767 -0.00011 0.00022 -0.00483 -0.00462 -3.13229 D8 0.00624 0.00000 0.00014 -0.00123 -0.00110 0.00514 D9 -0.02809 0.00001 0.00030 0.00389 0.00422 -0.02387 D10 3.07638 -0.00064 -0.00031 0.00811 0.00789 3.08427 D11 3.09360 0.00055 -0.00043 0.01229 0.01183 3.10543 D12 -0.08512 -0.00010 -0.00103 0.01651 0.01551 -0.06961 D13 -1.55516 -0.00055 0.00393 -0.07593 -0.07205 -1.62721 D14 0.49581 -0.00088 0.00319 -0.06569 -0.06238 0.43344 D15 2.56885 -0.00114 0.00203 -0.05005 -0.04789 2.52096 D16 1.60624 -0.00110 0.00465 -0.08421 -0.07958 1.52666 D17 -2.62597 -0.00143 0.00391 -0.07397 -0.06991 -2.69588 D18 -0.55294 -0.00169 0.00274 -0.05833 -0.05542 -0.60836 D19 0.02623 -0.00017 -0.00023 -0.00299 -0.00322 0.02301 D20 -3.11390 -0.00022 -0.00041 -0.00019 -0.00059 -3.11449 D21 -3.07987 0.00042 0.00035 -0.00693 -0.00665 -3.08652 D22 0.06319 0.00037 0.00016 -0.00413 -0.00402 0.05917 D23 -1.54751 0.00066 0.00029 0.00043 0.00072 -1.54679 D24 2.60683 0.00092 0.00142 -0.00779 -0.00645 2.60038 D25 0.54035 0.00088 0.00112 -0.00666 -0.00562 0.53472 D26 1.55761 0.00003 -0.00029 0.00451 0.00427 1.56189 D27 -0.57123 0.00029 0.00083 -0.00371 -0.00290 -0.57413 D28 -2.63772 0.00025 0.00053 -0.00259 -0.00207 -2.63979 D29 -0.00625 0.00017 0.00005 -0.00007 -0.00002 -0.00627 D30 3.13923 0.00005 -0.00007 0.00205 0.00199 3.14122 D31 3.13388 0.00022 0.00024 -0.00287 -0.00266 3.13123 D32 -0.00383 0.00011 0.00012 -0.00075 -0.00064 -0.00447 D33 -0.01164 0.00001 0.00006 0.00208 0.00216 -0.00948 D34 3.13764 -0.00010 0.00014 -0.00152 -0.00137 3.13627 D35 3.12608 0.00013 0.00018 -0.00003 0.00015 3.12624 D36 -0.00783 0.00002 0.00026 -0.00363 -0.00337 -0.01120 D37 0.67931 0.00278 -0.00424 0.08252 0.07808 0.75738 D38 -1.27976 -0.00233 -0.00893 0.05266 0.04377 -1.23599 D39 -1.51044 0.00352 -0.00605 0.10448 0.09831 -1.41213 D40 2.81367 -0.00159 -0.01074 0.07462 0.06400 2.87768 D41 2.79033 0.00278 -0.00557 0.10032 0.09456 2.88490 D42 0.83127 -0.00233 -0.01026 0.07046 0.06025 0.89152 D43 -0.26715 0.00121 -0.00353 0.05234 0.04879 -0.21836 D44 1.87028 0.00093 -0.00345 0.05271 0.04921 1.91949 D45 -2.42325 0.00144 -0.00382 0.05744 0.05362 -2.36963 D46 -0.29493 -0.00271 0.00480 -0.08373 -0.07872 -0.37365 D47 1.62563 0.00175 0.00898 -0.06443 -0.05563 1.57001 Item Value Threshold Converged? Maximum Force 0.003581 0.000450 NO RMS Force 0.001137 0.000300 NO Maximum Displacement 0.139564 0.001800 NO RMS Displacement 0.030008 0.001200 NO Predicted change in Energy=-7.369322D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.014224 0.760057 0.040292 2 6 0 -2.604961 0.761169 0.095155 3 6 0 -1.914154 1.984631 0.042942 4 6 0 -2.633310 3.185861 -0.092040 5 6 0 -4.024810 3.173976 -0.146756 6 6 0 -4.716869 1.955711 -0.074483 7 1 0 -4.554196 -0.184812 0.087428 8 1 0 -2.096084 4.131813 -0.158002 9 1 0 -4.576845 4.106230 -0.250917 10 1 0 -5.805532 1.948280 -0.112390 11 6 0 -1.882946 -0.532692 0.191380 12 1 0 -1.672665 -0.808598 1.238697 13 1 0 -2.497744 -1.359829 -0.226679 14 6 0 -0.421652 2.066050 0.168770 15 1 0 -0.122941 2.158439 1.233869 16 1 0 0.002318 2.916339 -0.406803 17 8 0 0.317482 0.952759 -0.314886 18 16 0 -0.299468 -0.531211 -0.732250 19 8 0 -0.665581 -0.527597 -2.148250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410331 0.000000 3 C 2.431025 1.405987 0.000000 4 C 2.794452 2.432072 1.406541 0.000000 5 C 2.421178 2.810005 2.430102 1.392626 0.000000 6 C 1.391572 2.432255 2.805322 2.419668 1.402974 7 H 1.089297 2.166670 3.417350 3.883741 3.408305 8 H 3.884241 3.418228 2.164225 1.089857 2.153500 9 H 3.405617 3.898400 3.417230 2.156305 1.088435 10 H 2.154988 3.419936 3.894647 3.405145 2.162055 11 C 2.497273 1.484804 2.521889 3.804078 4.294334 12 H 3.062638 2.154306 3.047996 4.318496 4.828350 13 H 2.620095 2.147954 3.405684 4.549704 4.784736 14 C 3.824748 2.544597 1.500008 2.492675 3.782830 15 H 4.303740 3.067483 2.157999 3.019202 4.261692 16 H 4.580618 3.419740 2.177893 2.668006 4.043731 17 O 4.350513 2.957281 2.484553 3.707233 4.880325 18 S 4.007943 2.769503 3.088300 4.435461 5.286718 19 O 4.202520 3.233416 3.559711 4.678645 5.384425 6 7 8 9 10 6 C 0.000000 7 H 2.152793 0.000000 8 H 3.407478 4.973510 0.000000 9 H 2.162283 4.304420 2.482633 0.000000 10 H 1.089349 2.481099 4.304637 2.487088 0.000000 11 C 3.780735 2.695813 4.682425 5.382594 4.651256 12 H 4.316599 3.165083 5.151477 5.899894 5.148438 13 H 3.992554 2.389210 5.506740 5.848167 4.679542 14 C 4.303514 4.706476 2.679157 4.648022 5.392503 15 H 4.780905 5.142098 3.118462 5.082888 5.843665 16 H 4.827418 5.533825 2.437739 4.733802 5.895332 17 O 5.138910 5.018881 3.994534 5.822621 6.206720 18 S 5.111836 4.346789 5.030049 6.327203 6.070325 19 O 5.184617 4.498564 5.264744 6.353756 6.057540 11 12 13 14 15 11 C 0.000000 12 H 1.103275 0.000000 13 H 1.112162 1.769728 0.000000 14 C 2.981502 3.312610 4.025318 0.000000 15 H 3.380323 3.347383 4.488997 1.110045 0.000000 16 H 3.975910 4.403226 4.956649 1.110867 1.811604 17 O 2.702730 3.078422 3.644357 1.421147 2.011536 18 S 1.833166 2.418108 2.403045 2.751824 3.336316 19 O 2.637398 3.544656 2.782421 3.486414 4.352926 16 17 18 19 16 H 0.000000 17 O 1.990835 0.000000 18 S 3.476003 1.660418 0.000000 19 O 3.916557 2.553250 1.462568 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 -1.658389 -1.449826 0.231287 2 6 0 -0.545110 -0.599971 0.396784 3 6 0 -0.690617 0.779311 0.166115 4 6 0 -1.932818 1.288563 -0.253358 5 6 0 -3.025747 0.440796 -0.415234 6 6 0 -2.887803 -0.932962 -0.166038 7 1 0 -1.552385 -2.518173 0.415579 8 1 0 -2.038290 2.354114 -0.456494 9 1 0 -3.985049 0.839724 -0.739713 10 1 0 -3.744823 -1.594219 -0.288249 11 6 0 0.759686 -1.185219 0.796327 12 1 0 0.900251 -1.166476 1.890449 13 1 0 0.820845 -2.254607 0.497036 14 6 0 0.430100 1.750331 0.392257 15 1 0 0.425608 2.116354 1.440211 16 1 0 0.380111 2.617636 -0.300063 17 8 0 1.747515 1.256681 0.191291 18 16 0 2.185650 -0.335531 0.018411 19 8 0 2.143426 -0.703180 -1.396564 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0435984 0.7502458 0.6218980 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 342.6875666125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\end_pm6_min1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004377 -0.001612 0.000987 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) = -0.751513460249E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-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 0.002262840 -0.000798263 -0.000021489 2 6 -0.000314960 0.001621399 -0.000969611 3 6 -0.000867981 -0.001540830 0.000202087 4 6 0.000489316 -0.000980162 -0.000037834 5 6 -0.001122194 -0.000996751 -0.000126808 6 6 0.000083726 0.002016603 0.000004863 7 1 0.000129035 0.000347634 -0.000273233 8 1 -0.000252823 0.000015104 0.000185168 9 1 0.000075342 -0.000020677 0.000085566 10 1 0.000134955 -0.000024668 -0.000100424 11 6 0.001000980 -0.002867462 0.000104708 12 1 -0.000201439 0.001166345 0.001352379 13 1 0.000008893 0.000433593 0.001454321 14 6 -0.002800436 0.002407912 -0.000187359 15 1 -0.000158073 0.000561210 0.001113002 16 1 -0.000354601 0.001127471 -0.000121551 17 8 0.006482510 -0.003127494 0.003396569 18 16 -0.005141461 0.002763693 -0.007377769 19 8 0.000546370 -0.002104658 0.001317414 ------------------------------------------------------------------- Cartesian Forces: Max 0.007377769 RMS 0.001920503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004743480 RMS 0.001001488 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -1.21D-03 DEPred=-7.37D-04 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-01 DXNew= 3.8277D+00 8.5170D-01 Trust test= 1.64D+00 RLast= 2.84D-01 DXMaxT set to 2.28D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00169 0.00397 0.01137 0.01321 0.01552 Eigenvalues --- 0.02151 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02159 0.03619 0.04387 0.05842 0.06942 Eigenvalues --- 0.07156 0.09399 0.10570 0.11579 0.12610 Eigenvalues --- 0.13011 0.15265 0.15999 0.16000 0.16005 Eigenvalues --- 0.16101 0.19910 0.22000 0.22588 0.23327 Eigenvalues --- 0.23795 0.24637 0.28024 0.28754 0.32670 Eigenvalues --- 0.33712 0.33722 0.33730 0.34006 0.35982 Eigenvalues --- 0.36999 0.37237 0.37984 0.41582 0.42178 Eigenvalues --- 0.43442 0.45649 0.46418 0.46801 0.49608 Eigenvalues --- 0.53638 RFO step: Lambda=-9.67801716D-04 EMin= 1.69131567D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08945032 RMS(Int)= 0.01348165 Iteration 2 RMS(Cart)= 0.01508173 RMS(Int)= 0.00251342 Iteration 3 RMS(Cart)= 0.00025249 RMS(Int)= 0.00250346 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00250346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66514 -0.00159 -0.00235 -0.00461 -0.00743 2.65771 R2 2.62969 0.00075 0.00235 0.00155 0.00417 2.63386 R3 2.05847 -0.00038 0.00072 -0.00145 -0.00073 2.05774 R4 2.65693 -0.00173 0.00874 -0.00536 0.00321 2.66014 R5 2.80587 -0.00011 -0.00365 0.00087 -0.00389 2.80198 R6 2.65798 -0.00044 -0.00312 -0.00007 -0.00345 2.65453 R7 2.83461 -0.00010 0.00093 0.00143 0.00398 2.83859 R8 2.63168 0.00004 0.00323 0.00032 0.00401 2.63569 R9 2.05953 -0.00012 -0.00019 -0.00014 -0.00033 2.05921 R10 2.65124 -0.00188 -0.00001 -0.00351 -0.00279 2.64844 R11 2.05684 -0.00006 0.00036 -0.00023 0.00013 2.05698 R12 2.05857 -0.00013 0.00112 -0.00076 0.00037 2.05894 R13 2.08489 0.00095 0.01351 0.00166 0.01517 2.10006 R14 2.10168 -0.00087 -0.00511 -0.00411 -0.00922 2.09246 R15 3.46418 -0.00009 0.00258 -0.00397 -0.00309 3.46109 R16 2.09768 0.00107 -0.01200 0.00538 -0.00662 2.09106 R17 2.09923 0.00079 -0.00749 0.00393 -0.00357 2.09567 R18 2.68558 0.00474 -0.00848 0.02006 0.01291 2.69849 R19 3.13773 0.00273 -0.00173 0.00739 0.00544 3.14318 R20 2.76385 -0.00142 -0.00619 -0.00497 -0.01116 2.75269 A1 2.10259 0.00048 -0.00330 0.00059 -0.00378 2.09880 A2 2.08786 -0.00016 -0.00250 0.00186 -0.00011 2.08775 A3 2.09274 -0.00032 0.00582 -0.00246 0.00389 2.09662 A4 2.08312 -0.00004 0.00307 0.00145 0.00570 2.08882 A5 2.08029 -0.00078 0.01614 0.00463 0.02512 2.10541 A6 2.11971 0.00083 -0.01901 -0.00622 -0.03082 2.08889 A7 2.08922 -0.00015 -0.00138 -0.00090 -0.00236 2.08686 A8 2.13293 0.00066 -0.00413 -0.00196 -0.00870 2.12422 A9 2.06057 -0.00052 0.00572 0.00267 0.01111 2.07169 A10 2.10292 0.00046 -0.00128 0.00083 -0.00112 2.10180 A11 2.08868 -0.00001 -0.00145 0.00266 0.00154 2.09022 A12 2.09158 -0.00045 0.00272 -0.00347 -0.00042 2.09116 A13 2.09240 -0.00044 0.00173 -0.00101 0.00106 2.09345 A14 2.09812 0.00017 0.00159 -0.00112 0.00030 2.09842 A15 2.09265 0.00028 -0.00334 0.00214 -0.00137 2.09129 A16 2.09586 -0.00030 0.00135 -0.00077 0.00072 2.09658 A17 2.09627 0.00013 0.00252 -0.00132 0.00113 2.09740 A18 2.09105 0.00017 -0.00384 0.00206 -0.00185 2.08920 A19 1.95209 -0.00064 -0.00480 0.00011 -0.00394 1.94815 A20 1.93361 0.00001 0.02928 -0.00290 0.03004 1.96366 A21 1.96783 -0.00108 -0.03209 -0.02220 -0.06408 1.90375 A22 1.85064 -0.00010 0.00267 0.00228 0.00382 1.85446 A23 1.89005 0.00162 -0.01529 0.01422 -0.00124 1.88880 A24 1.86367 0.00032 0.02341 0.01068 0.03926 1.90294 A25 1.93131 -0.00078 0.01086 -0.00603 0.00615 1.93746 A26 1.95825 -0.00024 -0.00957 0.00060 -0.00851 1.94974 A27 2.03356 -0.00020 -0.00418 -0.00343 -0.01172 2.02184 A28 1.90789 0.00002 0.01026 -0.00097 0.00908 1.91697 A29 1.82533 0.00088 -0.01376 0.00105 -0.01244 1.81289 A30 1.79752 0.00048 0.00671 0.00972 0.01874 1.81626 A31 2.20486 -0.00262 -0.00338 -0.02032 -0.03294 2.17192 A32 1.76708 0.00077 -0.03400 -0.00969 -0.05822 1.70886 A33 1.84583 0.00097 0.03488 -0.00300 0.03428 1.88011 A34 1.91151 0.00238 0.06390 0.00257 0.07002 1.98153 D1 0.00835 0.00012 -0.00420 -0.00803 -0.01268 -0.00433 D2 -3.12123 -0.00017 -0.01868 0.00506 -0.01314 -3.13437 D3 -3.13415 -0.00004 0.00283 -0.01799 -0.01552 3.13352 D4 0.01945 -0.00033 -0.01165 -0.00490 -0.01598 0.00347 D5 0.00839 -0.00012 -0.00221 0.00089 -0.00105 0.00734 D6 -3.13737 -0.00011 0.00484 -0.00522 -0.00023 -3.13760 D7 -3.13229 0.00004 -0.00924 0.01088 0.00180 -3.13048 D8 0.00514 0.00004 -0.00220 0.00477 0.00262 0.00776 D9 -0.02387 0.00000 0.00843 0.01103 0.01971 -0.00416 D10 3.08427 -0.00045 0.01579 0.00454 0.02170 3.10597 D11 3.10543 0.00029 0.02366 -0.00229 0.02057 3.12600 D12 -0.06961 -0.00017 0.03102 -0.00878 0.02255 -0.04706 D13 -1.62721 -0.00032 -0.14410 -0.05875 -0.20334 -1.83055 D14 0.43344 -0.00085 -0.12476 -0.05772 -0.18095 0.25248 D15 2.52096 -0.00117 -0.09578 -0.06107 -0.15459 2.36636 D16 1.52666 -0.00061 -0.15916 -0.04543 -0.20406 1.32260 D17 -2.69588 -0.00114 -0.13982 -0.04441 -0.18167 -2.87756 D18 -0.60836 -0.00146 -0.11084 -0.04776 -0.15531 -0.76368 D19 0.02301 -0.00011 -0.00645 -0.00699 -0.01329 0.00972 D20 -3.11449 -0.00022 -0.00119 -0.01234 -0.01327 -3.12777 D21 -3.08652 0.00030 -0.01330 -0.00069 -0.01484 -3.10136 D22 0.05917 0.00020 -0.00804 -0.00604 -0.01483 0.04434 D23 -1.54679 0.00020 0.00144 0.02532 0.02599 -1.52080 D24 2.60038 0.00092 -0.01290 0.03051 0.01586 2.61624 D25 0.53472 0.00061 -0.01125 0.01955 0.00608 0.54080 D26 1.56189 -0.00024 0.00854 0.01887 0.02771 1.58960 D27 -0.57413 0.00047 -0.00580 0.02405 0.01758 -0.55655 D28 -2.63979 0.00017 -0.00414 0.01310 0.00781 -2.63198 D29 -0.00627 0.00011 -0.00004 -0.00021 -0.00051 -0.00677 D30 3.14122 0.00000 0.00399 -0.00212 0.00184 -3.14012 D31 3.13123 0.00022 -0.00531 0.00517 -0.00051 3.13071 D32 -0.00447 0.00010 -0.00128 0.00325 0.00184 -0.00263 D33 -0.00948 0.00001 0.00431 0.00329 0.00768 -0.00180 D34 3.13627 0.00000 -0.00273 0.00938 0.00686 -3.14006 D35 3.12624 0.00012 0.00031 0.00518 0.00535 3.13158 D36 -0.01120 0.00012 -0.00674 0.01128 0.00452 -0.00668 D37 0.75738 0.00217 0.15615 0.08650 0.24047 0.99786 D38 -1.23599 -0.00108 0.08753 0.08858 0.17648 -1.05952 D39 -1.41213 0.00254 0.19663 0.09116 0.28731 -1.12482 D40 2.87768 -0.00071 0.12801 0.09324 0.22331 3.10099 D41 2.88490 0.00173 0.18913 0.07649 0.26347 -3.13482 D42 0.89152 -0.00152 0.12051 0.07857 0.19947 1.09099 D43 -0.21836 0.00093 0.09759 0.04162 0.13800 -0.08035 D44 1.91949 0.00047 0.09842 0.03254 0.12944 2.04893 D45 -2.36963 0.00100 0.10725 0.03565 0.14199 -2.22764 D46 -0.37365 -0.00196 -0.15744 -0.08584 -0.23927 -0.61293 D47 1.57001 0.00032 -0.11125 -0.09273 -0.20528 1.36473 Item Value Threshold Converged? Maximum Force 0.004743 0.000450 NO RMS Force 0.001001 0.000300 NO Maximum Displacement 0.434303 0.001800 NO RMS Displacement 0.099643 0.001200 NO Predicted change in Energy=-2.038519D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.009330 0.743863 0.004649 2 6 0 -2.606518 0.748028 0.104980 3 6 0 -1.908197 1.969509 0.061280 4 6 0 -2.621216 3.170667 -0.087230 5 6 0 -4.012860 3.159160 -0.179489 6 6 0 -4.707100 1.942612 -0.132230 7 1 0 -4.547958 -0.202133 0.030962 8 1 0 -2.082915 4.116930 -0.134442 9 1 0 -4.562114 4.091692 -0.295891 10 1 0 -5.794126 1.938136 -0.206102 11 6 0 -1.855116 -0.522895 0.241677 12 1 0 -1.490913 -0.673533 1.280743 13 1 0 -2.473015 -1.408940 -0.001639 14 6 0 -0.414669 2.030839 0.209488 15 1 0 -0.123995 2.092475 1.275389 16 1 0 0.018221 2.885798 -0.348622 17 8 0 0.306158 0.898193 -0.276974 18 16 0 -0.403113 -0.482796 -0.873935 19 8 0 -0.895404 -0.341029 -2.237539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406401 0.000000 3 C 2.433141 1.407685 0.000000 4 C 2.797263 2.430296 1.404717 0.000000 5 C 2.422308 2.805757 2.429576 1.394746 0.000000 6 C 1.393778 2.428115 2.805713 2.420962 1.401496 7 H 1.088908 2.162747 3.418375 3.886140 3.410118 8 H 3.886902 3.417746 2.163389 1.089684 2.155004 9 H 3.406443 3.894244 3.416797 2.158451 1.088506 10 H 2.157824 3.416720 3.895243 3.405969 2.159749 11 C 2.510278 1.482746 2.499487 3.786487 4.288445 12 H 3.159090 2.155882 2.940559 4.234006 4.814771 13 H 2.644780 2.163724 3.425915 4.582804 4.823929 14 C 3.823591 2.541796 1.502116 2.501219 3.790961 15 H 4.304575 3.056193 2.161611 3.042260 4.286929 16 H 4.575352 3.415416 2.172255 2.667603 4.043877 17 O 4.327419 2.941448 2.483043 3.710749 4.876001 18 S 3.909142 2.707064 3.025508 4.345880 5.174588 19 O 3.987596 3.098605 3.413049 4.464780 5.119122 6 7 8 9 10 6 C 0.000000 7 H 2.156823 0.000000 8 H 3.407934 4.975752 0.000000 9 H 2.160174 4.306270 2.484579 0.000000 10 H 1.089543 2.487948 4.304111 2.482683 0.000000 11 C 3.788448 2.720053 4.660615 5.376916 4.666153 12 H 4.380018 3.336119 5.030085 5.884336 5.248730 13 H 4.030023 2.400591 5.541215 5.891339 4.719588 14 C 4.306914 4.701288 2.693159 4.658736 5.396283 15 H 4.796739 5.136660 3.150145 5.114948 5.862511 16 H 4.823389 5.525341 2.444654 4.736711 5.890820 17 O 5.122939 4.986781 4.011016 5.822273 6.188697 18 S 4.995700 4.251746 4.952379 6.209457 5.947262 19 O 4.916946 4.301923 5.070167 6.071554 5.772244 11 12 13 14 15 11 C 0.000000 12 H 1.111303 0.000000 13 H 1.107284 1.774782 0.000000 14 C 2.932146 3.101535 4.014155 0.000000 15 H 3.302347 3.085335 4.405519 1.106542 0.000000 16 H 3.934085 4.195373 4.977090 1.108979 1.813008 17 O 2.638104 2.850661 3.622495 1.427979 2.005286 18 S 1.831532 2.421224 2.429637 2.737206 3.365935 19 O 2.664701 3.583783 2.937438 3.441628 4.342542 16 17 18 19 16 H 0.000000 17 O 2.009630 0.000000 18 S 3.435243 1.663297 0.000000 19 O 3.849042 2.612133 1.456662 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 -1.620032 -1.430288 0.289904 2 6 0 -0.517501 -0.574933 0.465282 3 6 0 -0.648635 0.797987 0.183376 4 6 0 -1.879084 1.297054 -0.275053 5 6 0 -2.969935 0.443789 -0.440282 6 6 0 -2.838995 -0.922272 -0.155813 7 1 0 -1.515355 -2.493391 0.501035 8 1 0 -1.980406 2.357027 -0.506576 9 1 0 -3.921562 0.833647 -0.797020 10 1 0 -3.693323 -1.585480 -0.287662 11 6 0 0.785677 -1.107870 0.930301 12 1 0 0.975882 -0.852911 1.995107 13 1 0 0.841273 -2.211598 0.861219 14 6 0 0.485213 1.759735 0.397345 15 1 0 0.490406 2.142193 1.435679 16 1 0 0.443848 2.607940 -0.315867 17 8 0 1.797306 1.223754 0.223386 18 16 0 2.126400 -0.377870 -0.081663 19 8 0 1.897268 -0.765095 -1.467094 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9881948 0.7784413 0.6503319 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0854347619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\end_pm6_min1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 0.012915 -0.009230 0.006800 Ang= 1.98 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) = -0.770250982644E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-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 0.001083797 -0.000480617 -0.000105371 2 6 -0.000525786 0.001776312 0.000673750 3 6 -0.000830262 0.000300769 0.001278859 4 6 0.000283092 -0.000715823 -0.000353684 5 6 -0.000259792 -0.000813230 -0.000179327 6 6 0.000054537 0.001111231 0.000008114 7 1 -0.000198372 0.000418103 -0.000084254 8 1 -0.000271404 0.000031496 0.000036468 9 1 0.000309159 0.000059143 0.000150310 10 1 0.000248008 -0.000340052 -0.000051882 11 6 -0.000480425 -0.003113466 0.001407272 12 1 -0.001099594 0.000776865 -0.002205475 13 1 0.000220884 0.000909987 0.000725895 14 6 -0.003413192 0.001463006 -0.001582848 15 1 0.000134675 0.001205868 0.002297971 16 1 0.000685612 0.000808984 -0.000063459 17 8 0.003363615 -0.001036417 -0.000581473 18 16 0.001967498 -0.003342878 -0.000749841 19 8 -0.001272052 0.000980718 -0.000621022 ------------------------------------------------------------------- Cartesian Forces: Max 0.003413192 RMS 0.001231854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004320496 RMS 0.000771325 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 DE= -1.87D-03 DEPred=-2.04D-03 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 8.42D-01 DXNew= 3.8277D+00 2.5262D+00 Trust test= 9.19D-01 RLast= 8.42D-01 DXMaxT set to 2.53D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00269 0.00433 0.01176 0.01337 0.01547 Eigenvalues --- 0.02149 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02157 0.03671 0.04512 0.06105 0.06886 Eigenvalues --- 0.07267 0.09013 0.10431 0.11222 0.12507 Eigenvalues --- 0.12704 0.14930 0.15998 0.16000 0.16006 Eigenvalues --- 0.16115 0.19344 0.22000 0.22417 0.22750 Eigenvalues --- 0.23923 0.24642 0.28002 0.28696 0.32637 Eigenvalues --- 0.33712 0.33722 0.33731 0.34002 0.36053 Eigenvalues --- 0.37116 0.37252 0.37956 0.41194 0.42194 Eigenvalues --- 0.43142 0.45606 0.46411 0.46823 0.49590 Eigenvalues --- 0.52342 RFO step: Lambda=-2.33533198D-04 EMin= 2.68852689D-03 Quartic linear search produced a step of 0.03426. Iteration 1 RMS(Cart)= 0.01336572 RMS(Int)= 0.00019850 Iteration 2 RMS(Cart)= 0.00016961 RMS(Int)= 0.00010450 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65771 -0.00071 -0.00025 -0.00069 -0.00095 2.65676 R2 2.63386 -0.00001 0.00014 0.00073 0.00088 2.63474 R3 2.05774 -0.00027 -0.00003 -0.00056 -0.00058 2.05715 R4 2.66014 -0.00040 0.00011 0.00000 0.00012 2.66026 R5 2.80198 0.00132 -0.00013 0.00490 0.00475 2.80674 R6 2.65453 -0.00071 -0.00012 -0.00096 -0.00108 2.65345 R7 2.83859 -0.00025 0.00014 -0.00185 -0.00166 2.83693 R8 2.63569 -0.00051 0.00014 -0.00012 0.00003 2.63572 R9 2.05921 -0.00011 -0.00001 -0.00018 -0.00019 2.05901 R10 2.64844 -0.00099 -0.00010 -0.00131 -0.00138 2.64706 R11 2.05698 -0.00012 0.00000 -0.00023 -0.00022 2.05675 R12 2.05894 -0.00024 0.00001 -0.00056 -0.00055 2.05839 R13 2.10006 -0.00253 0.00052 -0.00474 -0.00422 2.09583 R14 2.09246 -0.00101 -0.00032 -0.00194 -0.00226 2.09021 R15 3.46109 0.00174 -0.00011 0.00115 0.00101 3.46210 R16 2.09106 0.00232 -0.00023 0.00456 0.00433 2.09539 R17 2.09567 0.00092 -0.00012 0.00114 0.00102 2.09668 R18 2.69849 0.00432 0.00044 0.00520 0.00566 2.70415 R19 3.14318 0.00260 0.00019 0.01264 0.01279 3.15597 R20 2.75269 0.00111 -0.00038 0.00302 0.00264 2.75533 A1 2.09880 0.00020 -0.00013 0.00045 0.00029 2.09910 A2 2.08775 0.00030 0.00000 0.00214 0.00215 2.08990 A3 2.09662 -0.00050 0.00013 -0.00259 -0.00245 2.09418 A4 2.08882 -0.00027 0.00020 -0.00049 -0.00026 2.08856 A5 2.10541 -0.00058 0.00086 -0.00075 0.00023 2.10564 A6 2.08889 0.00085 -0.00106 0.00114 -0.00012 2.08877 A7 2.08686 0.00005 -0.00008 -0.00003 -0.00012 2.08674 A8 2.12422 0.00034 -0.00030 0.00167 0.00124 2.12546 A9 2.07169 -0.00038 0.00038 -0.00128 -0.00084 2.07085 A10 2.10180 0.00019 -0.00004 0.00048 0.00042 2.10222 A11 2.09022 0.00016 0.00005 0.00120 0.00127 2.09148 A12 2.09116 -0.00035 -0.00001 -0.00168 -0.00169 2.08947 A13 2.09345 -0.00007 0.00004 -0.00012 -0.00007 2.09339 A14 2.09842 -0.00027 0.00001 -0.00169 -0.00168 2.09674 A15 2.09129 0.00034 -0.00005 0.00180 0.00175 2.09303 A16 2.09658 -0.00010 0.00002 -0.00033 -0.00030 2.09628 A17 2.09740 -0.00030 0.00004 -0.00183 -0.00180 2.09561 A18 2.08920 0.00039 -0.00006 0.00215 0.00209 2.09128 A19 1.94815 -0.00045 -0.00013 -0.00466 -0.00475 1.94341 A20 1.96366 -0.00017 0.00103 0.00040 0.00156 1.96522 A21 1.90375 -0.00003 -0.00220 -0.00414 -0.00671 1.89704 A22 1.85446 -0.00003 0.00013 -0.00054 -0.00047 1.85399 A23 1.88880 0.00032 -0.00004 0.00207 0.00200 1.89080 A24 1.90294 0.00040 0.00135 0.00735 0.00889 1.91183 A25 1.93746 -0.00063 0.00021 -0.00194 -0.00165 1.93581 A26 1.94974 0.00030 -0.00029 0.00212 0.00184 1.95158 A27 2.02184 0.00008 -0.00040 0.00296 0.00235 2.02419 A28 1.91697 -0.00041 0.00031 -0.00356 -0.00326 1.91371 A29 1.81289 0.00079 -0.00043 0.00407 0.00364 1.81652 A30 1.81626 -0.00010 0.00064 -0.00393 -0.00315 1.81311 A31 2.17192 -0.00087 -0.00113 -0.00662 -0.00818 2.16374 A32 1.70886 0.00005 -0.00199 -0.00367 -0.00628 1.70258 A33 1.88011 -0.00139 0.00117 -0.00540 -0.00416 1.87595 A34 1.98153 -0.00042 0.00240 -0.00651 -0.00398 1.97755 D1 -0.00433 0.00004 -0.00043 -0.00230 -0.00275 -0.00708 D2 -3.13437 0.00029 -0.00045 0.00850 0.00810 -3.12627 D3 3.13352 -0.00006 -0.00053 -0.00368 -0.00422 3.12929 D4 0.00347 0.00019 -0.00055 0.00713 0.00663 0.01010 D5 0.00734 0.00004 -0.00004 0.00230 0.00228 0.00962 D6 -3.13760 -0.00005 -0.00001 -0.00039 -0.00039 -3.13799 D7 -3.13048 0.00014 0.00006 0.00367 0.00375 -3.12673 D8 0.00776 0.00005 0.00009 0.00098 0.00108 0.00884 D9 -0.00416 -0.00013 0.00068 -0.00043 0.00024 -0.00392 D10 3.10597 0.00009 0.00074 0.01293 0.01373 3.11970 D11 3.12600 -0.00038 0.00070 -0.01114 -0.01050 3.11549 D12 -0.04706 -0.00017 0.00077 0.00222 0.00298 -0.04408 D13 -1.83055 -0.00007 -0.00697 -0.01743 -0.02441 -1.85496 D14 0.25248 -0.00054 -0.00620 -0.02110 -0.02725 0.22523 D15 2.36636 -0.00017 -0.00530 -0.01441 -0.01965 2.34672 D16 1.32260 0.00018 -0.00699 -0.00661 -0.01356 1.30904 D17 -2.87756 -0.00029 -0.00622 -0.01028 -0.01640 -2.89395 D18 -0.76368 0.00009 -0.00532 -0.00359 -0.00879 -0.77247 D19 0.00972 0.00013 -0.00046 0.00319 0.00275 0.01247 D20 -3.12777 0.00006 -0.00045 0.00281 0.00237 -3.12540 D21 -3.10136 -0.00009 -0.00051 -0.00982 -0.01035 -3.11171 D22 0.04434 -0.00016 -0.00051 -0.01020 -0.01073 0.03361 D23 -1.52080 -0.00074 0.00089 -0.01879 -0.01795 -1.53875 D24 2.61624 0.00003 0.00054 -0.01430 -0.01386 2.60238 D25 0.54080 -0.00013 0.00021 -0.01286 -0.01280 0.52801 D26 1.58960 -0.00052 0.00095 -0.00552 -0.00457 1.58502 D27 -0.55655 0.00025 0.00060 -0.00103 -0.00048 -0.55703 D28 -2.63198 0.00010 0.00027 0.00041 0.00058 -2.63141 D29 -0.00677 -0.00005 -0.00002 -0.00321 -0.00324 -0.01001 D30 -3.14012 -0.00010 0.00006 -0.00295 -0.00290 3.14017 D31 3.13071 0.00002 -0.00002 -0.00283 -0.00286 3.12786 D32 -0.00263 -0.00002 0.00006 -0.00257 -0.00251 -0.00514 D33 -0.00180 -0.00004 0.00026 0.00046 0.00072 -0.00108 D34 -3.14006 0.00006 0.00023 0.00314 0.00339 -3.13667 D35 3.13158 0.00001 0.00018 0.00018 0.00035 3.13194 D36 -0.00668 0.00010 0.00016 0.00287 0.00303 -0.00365 D37 0.99786 -0.00054 0.00824 0.01151 0.01970 1.01756 D38 -1.05952 0.00036 0.00605 0.02202 0.02810 -1.03142 D39 -1.12482 -0.00016 0.00984 0.01839 0.02825 -1.09657 D40 3.10099 0.00073 0.00765 0.02891 0.03665 3.13763 D41 -3.13482 -0.00051 0.00903 0.01405 0.02300 -3.11182 D42 1.09099 0.00038 0.00683 0.02457 0.03140 1.12238 D43 -0.08035 0.00007 0.00473 0.02588 0.03053 -0.04983 D44 2.04893 -0.00010 0.00443 0.02815 0.03249 2.08142 D45 -2.22764 -0.00029 0.00486 0.02430 0.02909 -2.19855 D46 -0.61293 0.00029 -0.00820 -0.02473 -0.03275 -0.64568 D47 1.36473 -0.00141 -0.00703 -0.03507 -0.04213 1.32260 Item Value Threshold Converged? Maximum Force 0.004320 0.000450 NO RMS Force 0.000771 0.000300 NO Maximum Displacement 0.078132 0.001800 NO RMS Displacement 0.013397 0.001200 NO Predicted change in Energy=-1.250856D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.007302 0.741222 0.003491 2 6 0 -2.605752 0.745264 0.113888 3 6 0 -1.907039 1.966644 0.071656 4 6 0 -2.618787 3.166835 -0.085123 5 6 0 -4.010009 3.155834 -0.183817 6 6 0 -4.704536 1.940212 -0.138654 7 1 0 -4.547958 -0.203395 0.024432 8 1 0 -2.081318 4.113390 -0.133596 9 1 0 -4.556660 4.089288 -0.303909 10 1 0 -5.790688 1.933534 -0.220535 11 6 0 -1.853106 -0.528327 0.246136 12 1 0 -1.477781 -0.670014 1.280102 13 1 0 -2.474336 -1.414759 0.018655 14 6 0 -0.413735 2.028536 0.212798 15 1 0 -0.119790 2.105002 1.279223 16 1 0 0.019319 2.877491 -0.355329 17 8 0 0.308879 0.890297 -0.266709 18 16 0 -0.414781 -0.480795 -0.887631 19 8 0 -0.928801 -0.299683 -2.240003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405897 0.000000 3 C 2.432572 1.407747 0.000000 4 C 2.796324 2.429769 1.404145 0.000000 5 C 2.421868 2.805603 2.429387 1.394762 0.000000 6 C 1.394245 2.428286 2.805516 2.420294 1.400765 7 H 1.088599 2.163358 3.418442 3.884862 3.408397 8 H 3.885836 3.417682 2.163567 1.089582 2.153900 9 H 3.406735 3.893982 3.415722 2.157346 1.088387 10 H 2.156910 3.415792 3.894765 3.405925 2.160134 11 C 2.512208 1.485261 2.501645 3.788168 4.290702 12 H 3.165406 2.152995 2.931991 4.229319 4.815843 13 H 2.645462 2.166112 3.429070 4.585045 4.825931 14 C 3.822919 2.541950 1.501236 2.499347 3.789630 15 H 4.312787 3.063804 2.161393 3.038735 4.287020 16 H 4.572316 3.414316 2.173204 2.667646 4.042571 17 O 4.327199 2.942952 2.486626 3.713061 4.877738 18 S 3.897901 2.703075 3.022751 4.336688 5.161985 19 O 3.948913 3.073253 3.381856 4.417726 5.065801 6 7 8 9 10 6 C 0.000000 7 H 2.155496 0.000000 8 H 3.406465 4.974326 0.000000 9 H 2.160488 4.305231 2.481311 0.000000 10 H 1.089254 2.484120 4.303342 2.485367 0.000000 11 C 3.791095 2.723409 4.662812 5.379045 4.667235 12 H 4.386125 3.349690 5.024316 5.885537 5.256571 13 H 4.031671 2.401530 5.544193 5.893612 4.718736 14 C 4.306077 4.701999 2.692107 4.655912 5.395222 15 H 4.801815 5.148967 3.142813 5.111704 5.868369 16 H 4.820814 5.522326 2.447303 4.733992 5.887733 17 O 5.123774 4.986962 4.014859 5.823092 6.188311 18 S 4.982393 4.241693 4.944942 6.195285 5.930799 19 O 4.867132 4.270273 5.023989 6.014390 5.718693 11 12 13 14 15 11 C 0.000000 12 H 1.109068 0.000000 13 H 1.106090 1.771726 0.000000 14 C 2.934356 3.090874 4.017468 0.000000 15 H 3.317540 3.089474 4.418329 1.108834 0.000000 16 H 3.932852 4.183388 4.978111 1.109517 1.813244 17 O 2.636226 2.831846 3.625052 1.430974 2.012255 18 S 1.832066 2.421743 2.436270 2.740016 3.386535 19 O 2.662237 3.581852 2.955268 3.420838 4.338428 16 17 18 19 16 H 0.000000 17 O 2.010133 0.000000 18 S 3.427808 1.670066 0.000000 19 O 3.813838 2.615682 1.458057 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 -1.615356 -1.426482 0.296734 2 6 0 -0.513841 -0.571905 0.478141 3 6 0 -0.642663 0.800771 0.193685 4 6 0 -1.869622 1.299406 -0.272745 5 6 0 -2.960986 0.447290 -0.440627 6 6 0 -2.832617 -0.917904 -0.154423 7 1 0 -1.513842 -2.490076 0.505329 8 1 0 -1.969865 2.358396 -0.508710 9 1 0 -3.910046 0.839506 -0.801234 10 1 0 -3.684888 -1.582401 -0.290622 11 6 0 0.792158 -1.107849 0.939801 12 1 0 0.988641 -0.837119 1.997218 13 1 0 0.840395 -2.211732 0.889303 14 6 0 0.493913 1.760323 0.396580 15 1 0 0.494931 2.159633 1.431019 16 1 0 0.458706 2.600262 -0.327499 17 8 0 1.808228 1.219157 0.231048 18 16 0 2.121216 -0.388425 -0.095814 19 8 0 1.848096 -0.759604 -1.479130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9799387 0.7827440 0.6544517 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2576373942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\end_pm6_min1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000007 -0.001887 0.001381 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771901466966E-01 A.U. after 16 cycles NFock= 15 Conv=0.67D-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 0.000889976 -0.000350722 0.000155567 2 6 -0.000190607 0.000456838 0.000054109 3 6 -0.000602254 -0.000139764 0.000309038 4 6 0.000224546 -0.000332721 0.000021291 5 6 -0.000336214 -0.000484357 -0.000084825 6 6 0.000056821 0.000657378 -0.000024612 7 1 -0.000090739 0.000170318 -0.000000440 8 1 -0.000105182 0.000044660 0.000046850 9 1 0.000127495 0.000054677 0.000072386 10 1 0.000099503 -0.000172100 -0.000022368 11 6 -0.001038261 -0.000977390 0.001203760 12 1 -0.000551048 0.000324595 -0.001182602 13 1 0.000278459 0.000755322 0.000231334 14 6 -0.001489774 0.000619778 -0.001084638 15 1 0.000166196 0.000506355 0.000997279 16 1 0.000348276 0.000708984 0.000046759 17 8 0.001186334 -0.001299919 -0.000312710 18 16 0.001428843 -0.001180615 -0.000520775 19 8 -0.000402370 0.000638682 0.000094599 ------------------------------------------------------------------- Cartesian Forces: Max 0.001489774 RMS 0.000619719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002082829 RMS 0.000371573 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 DE= -1.65D-04 DEPred=-1.25D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 4.2485D+00 3.6581D-01 Trust test= 1.32D+00 RLast= 1.22D-01 DXMaxT set to 2.53D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00241 0.00471 0.01179 0.01392 0.01546 Eigenvalues --- 0.02144 0.02153 0.02154 0.02155 0.02156 Eigenvalues --- 0.02159 0.03512 0.04471 0.06084 0.06828 Eigenvalues --- 0.07328 0.08929 0.09804 0.10785 0.12530 Eigenvalues --- 0.12793 0.14671 0.15806 0.16000 0.16000 Eigenvalues --- 0.16008 0.19542 0.21999 0.22361 0.22734 Eigenvalues --- 0.23958 0.24687 0.28187 0.29113 0.32630 Eigenvalues --- 0.33372 0.33712 0.33725 0.33768 0.34040 Eigenvalues --- 0.36632 0.37157 0.37526 0.38713 0.42266 Eigenvalues --- 0.42376 0.45604 0.46431 0.46836 0.47697 Eigenvalues --- 0.50102 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-3.17850754D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.56804 -0.56804 Iteration 1 RMS(Cart)= 0.01242093 RMS(Int)= 0.00020835 Iteration 2 RMS(Cart)= 0.00020200 RMS(Int)= 0.00007605 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65676 -0.00069 -0.00054 -0.00117 -0.00172 2.65504 R2 2.63474 0.00006 0.00050 0.00045 0.00096 2.63570 R3 2.05715 -0.00010 -0.00033 -0.00014 -0.00047 2.05668 R4 2.66026 -0.00041 0.00007 -0.00105 -0.00098 2.65928 R5 2.80674 -0.00015 0.00270 -0.00237 0.00038 2.80712 R6 2.65345 -0.00029 -0.00061 -0.00007 -0.00069 2.65276 R7 2.83693 0.00010 -0.00094 -0.00001 -0.00099 2.83594 R8 2.63572 -0.00006 0.00002 0.00053 0.00055 2.63627 R9 2.05901 -0.00002 -0.00011 0.00009 -0.00002 2.05899 R10 2.64706 -0.00056 -0.00078 -0.00085 -0.00162 2.64544 R11 2.05675 -0.00003 -0.00013 0.00002 -0.00011 2.05665 R12 2.05839 -0.00010 -0.00031 -0.00018 -0.00050 2.05790 R13 2.09583 -0.00133 -0.00240 -0.00318 -0.00558 2.09026 R14 2.09021 -0.00081 -0.00128 -0.00211 -0.00339 2.08682 R15 3.46210 0.00112 0.00057 0.00289 0.00352 3.46562 R16 2.09539 0.00104 0.00246 0.00202 0.00448 2.09988 R17 2.09668 0.00065 0.00058 0.00173 0.00231 2.09900 R18 2.70415 0.00208 0.00321 0.00057 0.00371 2.70786 R19 3.15597 0.00043 0.00727 -0.00271 0.00451 3.16048 R20 2.75533 0.00013 0.00150 -0.00012 0.00138 2.75671 A1 2.09910 0.00010 0.00017 0.00060 0.00075 2.09985 A2 2.08990 0.00011 0.00122 0.00059 0.00181 2.09171 A3 2.09418 -0.00022 -0.00139 -0.00118 -0.00256 2.09161 A4 2.08856 0.00003 -0.00015 0.00017 0.00001 2.08857 A5 2.10564 -0.00046 0.00013 -0.00305 -0.00287 2.10276 A6 2.08877 0.00042 -0.00007 0.00299 0.00286 2.09163 A7 2.08674 -0.00003 -0.00007 -0.00039 -0.00043 2.08630 A8 2.12546 0.00012 0.00070 0.00157 0.00212 2.12758 A9 2.07085 -0.00008 -0.00048 -0.00130 -0.00168 2.06916 A10 2.10222 0.00005 0.00024 0.00047 0.00068 2.10290 A11 2.09148 0.00009 0.00072 0.00027 0.00100 2.09248 A12 2.08947 -0.00013 -0.00096 -0.00073 -0.00168 2.08779 A13 2.09339 -0.00008 -0.00004 -0.00037 -0.00041 2.09298 A14 2.09674 -0.00010 -0.00095 -0.00054 -0.00150 2.09524 A15 2.09303 0.00018 0.00099 0.00093 0.00192 2.09495 A16 2.09628 -0.00007 -0.00017 -0.00043 -0.00059 2.09569 A17 2.09561 -0.00014 -0.00102 -0.00077 -0.00179 2.09381 A18 2.09128 0.00021 0.00119 0.00121 0.00239 2.09367 A19 1.94341 -0.00012 -0.00270 -0.00049 -0.00317 1.94024 A20 1.96522 -0.00023 0.00089 -0.00230 -0.00138 1.96385 A21 1.89704 0.00013 -0.00381 0.00267 -0.00124 1.89580 A22 1.85399 0.00005 -0.00027 0.00038 0.00009 1.85408 A23 1.89080 -0.00002 0.00113 0.00014 0.00127 1.89207 A24 1.91183 0.00019 0.00505 -0.00041 0.00468 1.91650 A25 1.93581 -0.00027 -0.00094 -0.00262 -0.00348 1.93232 A26 1.95158 0.00015 0.00105 0.00283 0.00392 1.95550 A27 2.02419 0.00003 0.00133 0.00297 0.00398 2.02817 A28 1.91371 -0.00027 -0.00185 -0.00362 -0.00549 1.90822 A29 1.81652 0.00019 0.00207 -0.00294 -0.00084 1.81569 A30 1.81311 0.00018 -0.00179 0.00300 0.00134 1.81445 A31 2.16374 -0.00038 -0.00465 -0.00099 -0.00607 2.15767 A32 1.70258 0.00004 -0.00357 -0.00201 -0.00591 1.69667 A33 1.87595 -0.00062 -0.00236 -0.00181 -0.00423 1.87172 A34 1.97755 -0.00039 -0.00226 -0.00811 -0.01037 1.96718 D1 -0.00708 0.00000 -0.00156 0.00237 0.00081 -0.00627 D2 -3.12627 0.00004 0.00460 -0.00350 0.00115 -3.12512 D3 3.12929 0.00000 -0.00240 0.00319 0.00079 3.13008 D4 0.01010 0.00003 0.00376 -0.00267 0.00112 0.01122 D5 0.00962 -0.00001 0.00129 -0.00280 -0.00150 0.00812 D6 -3.13799 -0.00001 -0.00022 -0.00065 -0.00088 -3.13887 D7 -3.12673 0.00000 0.00213 -0.00363 -0.00149 -3.12822 D8 0.00884 -0.00001 0.00061 -0.00149 -0.00087 0.00797 D9 -0.00392 0.00000 0.00014 0.00028 0.00040 -0.00352 D10 3.11970 0.00003 0.00780 -0.00723 0.00058 3.12028 D11 3.11549 -0.00004 -0.00597 0.00601 -0.00001 3.11548 D12 -0.04408 -0.00001 0.00169 -0.00150 0.00017 -0.04391 D13 -1.85496 0.00010 -0.01387 0.01865 0.00477 -1.85019 D14 0.22523 -0.00007 -0.01548 0.01724 0.00176 0.22699 D15 2.34672 0.00011 -0.01116 0.01707 0.00591 2.35263 D16 1.30904 0.00014 -0.00770 0.01282 0.00514 1.31418 D17 -2.89395 -0.00004 -0.00931 0.01141 0.00213 -2.89182 D18 -0.77247 0.00015 -0.00499 0.01124 0.00628 -0.76619 D19 0.01247 0.00000 0.00156 -0.00251 -0.00093 0.01155 D20 -3.12540 -0.00003 0.00135 -0.00359 -0.00223 -3.12763 D21 -3.11171 -0.00004 -0.00588 0.00473 -0.00114 -3.11284 D22 0.03361 -0.00006 -0.00609 0.00365 -0.00244 0.03117 D23 -1.53875 -0.00026 -0.01020 -0.01740 -0.02761 -1.56636 D24 2.60238 0.00018 -0.00787 -0.01285 -0.02080 2.58157 D25 0.52801 -0.00019 -0.00727 -0.02119 -0.02859 0.49942 D26 1.58502 -0.00023 -0.00260 -0.02484 -0.02742 1.55760 D27 -0.55703 0.00021 -0.00027 -0.02029 -0.02061 -0.57765 D28 -2.63141 -0.00016 0.00033 -0.02862 -0.02840 -2.65980 D29 -0.01001 0.00000 -0.00184 0.00210 0.00025 -0.00976 D30 3.14017 -0.00003 -0.00164 -0.00044 -0.00209 3.13808 D31 3.12786 0.00002 -0.00162 0.00318 0.00156 3.12942 D32 -0.00514 -0.00001 -0.00142 0.00064 -0.00078 -0.00592 D33 -0.00108 0.00001 0.00041 0.00057 0.00097 -0.00011 D34 -3.13667 0.00001 0.00193 -0.00157 0.00036 -3.13631 D35 3.13194 0.00004 0.00020 0.00309 0.00329 3.13523 D36 -0.00365 0.00004 0.00172 0.00096 0.00268 -0.00097 D37 1.01756 -0.00025 0.01119 -0.00116 0.01003 1.02759 D38 -1.03142 0.00036 0.01596 0.00913 0.02509 -1.00633 D39 -1.09657 -0.00017 0.01605 -0.00223 0.01384 -1.08273 D40 3.13763 0.00044 0.02082 0.00806 0.02890 -3.11665 D41 -3.11182 -0.00032 0.01307 -0.00254 0.01051 -3.10131 D42 1.12238 0.00029 0.01784 0.00775 0.02557 1.14796 D43 -0.04983 0.00021 0.01734 0.03409 0.05140 0.00157 D44 2.08142 0.00002 0.01846 0.03040 0.04878 2.13020 D45 -2.19855 -0.00014 0.01652 0.02645 0.04293 -2.15562 D46 -0.64568 0.00021 -0.01860 -0.02183 -0.04035 -0.68602 D47 1.32260 -0.00061 -0.02393 -0.02757 -0.05144 1.27116 Item Value Threshold Converged? Maximum Force 0.002083 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.071170 0.001800 NO RMS Displacement 0.012451 0.001200 NO Predicted change in Energy=-6.001282D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.006111 0.739633 0.004892 2 6 0 -2.605295 0.742855 0.113043 3 6 0 -1.906155 1.963346 0.069441 4 6 0 -2.617783 3.163349 -0.086023 5 6 0 -4.009409 3.153462 -0.183241 6 6 0 -4.703927 1.938843 -0.137525 7 1 0 -4.548940 -0.203412 0.027442 8 1 0 -2.081315 4.110503 -0.133628 9 1 0 -4.554171 4.088332 -0.300351 10 1 0 -5.789881 1.929979 -0.218313 11 6 0 -1.856747 -0.533532 0.243871 12 1 0 -1.487079 -0.675719 1.276644 13 1 0 -2.481028 -1.415304 0.015348 14 6 0 -0.413152 2.027433 0.207178 15 1 0 -0.121050 2.133197 1.274076 16 1 0 0.023961 2.863948 -0.378415 17 8 0 0.313521 0.876018 -0.239476 18 16 0 -0.413257 -0.484335 -0.886268 19 8 0 -0.926362 -0.262021 -2.233619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404988 0.000000 3 C 2.431349 1.407230 0.000000 4 C 2.794660 2.428698 1.403778 0.000000 5 C 2.421151 2.805413 2.429795 1.395053 0.000000 6 C 1.394752 2.428462 2.805524 2.419517 1.399908 7 H 1.088350 2.163447 3.417735 3.882953 3.406476 8 H 3.884172 3.417083 2.163840 1.089571 2.153122 9 H 3.406953 3.893742 3.415304 2.156648 1.088331 10 H 2.156056 3.414769 3.894515 3.406011 2.160607 11 C 2.509547 1.485464 2.503450 3.788791 4.290722 12 H 3.156912 2.148657 2.932170 4.227741 4.812072 13 H 2.640027 2.163940 3.427635 4.581817 4.821722 14 C 3.822134 2.542537 1.500712 2.497333 3.788593 15 H 4.318165 3.074495 2.160230 3.024030 4.275985 16 H 4.571775 3.413731 2.176467 2.674686 4.048455 17 O 4.328688 2.943041 2.490918 3.721286 4.886475 18 S 3.898829 2.703636 3.022130 4.336581 5.163344 19 O 3.936889 3.055391 3.349081 4.382492 5.037336 6 7 8 9 10 6 C 0.000000 7 H 2.154180 0.000000 8 H 3.405028 4.972422 0.000000 9 H 2.160843 4.304247 2.478569 0.000000 10 H 1.088992 2.480260 4.302943 2.488413 0.000000 11 C 3.790057 2.720978 4.664761 5.379024 4.663909 12 H 4.379945 3.340444 5.024928 5.881339 5.247729 13 H 4.026779 2.396892 5.542248 5.889618 4.711054 14 C 4.305510 4.702522 2.690372 4.653272 5.394420 15 H 4.799286 5.159461 3.119938 5.094501 5.865507 16 H 4.823564 5.521308 2.458864 4.739674 5.890560 17 O 5.129792 4.987979 4.025958 5.832417 6.193771 18 S 4.984201 4.244721 4.945850 6.196754 5.931540 19 O 4.848444 4.270703 4.986266 5.985324 5.702643 11 12 13 14 15 11 C 0.000000 12 H 1.106116 0.000000 13 H 1.104297 1.767989 0.000000 14 C 2.940043 3.099049 4.020615 0.000000 15 H 3.344459 3.123467 4.443618 1.111207 0.000000 16 H 3.932833 4.189476 4.974135 1.110741 1.812665 17 O 2.632587 2.819338 3.622788 1.432937 2.014991 18 S 1.833929 2.422376 2.440346 2.739453 3.406456 19 O 2.660317 3.578756 2.967305 3.385628 4.323138 16 17 18 19 16 H 0.000000 17 O 2.013707 0.000000 18 S 3.414686 1.672455 0.000000 19 O 3.757204 2.609416 1.458786 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 -1.617875 -1.423792 0.294285 2 6 0 -0.513029 -0.574771 0.474483 3 6 0 -0.637031 0.798682 0.194225 4 6 0 -1.863412 1.302997 -0.266480 5 6 0 -2.959016 0.455797 -0.434042 6 6 0 -2.835009 -0.909951 -0.152804 7 1 0 -1.522199 -2.488259 0.499857 8 1 0 -1.962110 2.363168 -0.497694 9 1 0 -3.907399 0.855002 -0.788541 10 1 0 -3.688440 -1.572714 -0.288091 11 6 0 0.790781 -1.121358 0.930472 12 1 0 0.986261 -0.859062 1.987108 13 1 0 0.830523 -2.223473 0.873594 14 6 0 0.502089 1.754955 0.394438 15 1 0 0.488300 2.172616 1.424073 16 1 0 0.481436 2.587585 -0.340440 17 8 0 1.819295 1.207212 0.259325 18 16 0 2.122504 -0.397385 -0.101842 19 8 0 1.821776 -0.728720 -1.490307 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9841098 0.7835290 0.6559217 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3952847966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\end_pm6_min1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003755 -0.000856 0.001379 Ang= -0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772624071658E-01 A.U. after 16 cycles NFock= 15 Conv=0.52D-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 -0.000019891 -0.000047552 0.000054881 2 6 -0.000237430 -0.000024626 -0.000170941 3 6 -0.000074747 0.000111483 -0.000002343 4 6 0.000138933 0.000030130 0.000075173 5 6 -0.000107985 -0.000089712 0.000047381 6 6 -0.000008670 0.000140648 0.000067785 7 1 -0.000028303 -0.000054226 -0.000003783 8 1 0.000017279 0.000002266 -0.000010331 9 1 -0.000000900 0.000010466 -0.000039304 10 1 -0.000020389 0.000003941 -0.000043241 11 6 -0.000396772 -0.000281443 0.000229127 12 1 0.000153532 -0.000057001 0.000164144 13 1 0.000094670 0.000009479 -0.000183293 14 6 0.000208422 0.000425925 -0.000356566 15 1 0.000136372 -0.000000537 -0.000038580 16 1 -0.000271278 0.000081866 0.000053610 17 8 0.000324971 -0.000577835 0.000287687 18 16 0.000012278 0.000347353 -0.000021843 19 8 0.000079907 -0.000030627 -0.000109563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577835 RMS 0.000172390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000365721 RMS 0.000107549 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 DE= -7.23D-05 DEPred=-6.00D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 4.2485D+00 4.0614D-01 Trust test= 1.20D+00 RLast= 1.35D-01 DXMaxT set to 2.53D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00173 0.00454 0.01183 0.01389 0.01544 Eigenvalues --- 0.02149 0.02152 0.02154 0.02155 0.02157 Eigenvalues --- 0.02164 0.03494 0.04367 0.06036 0.06789 Eigenvalues --- 0.07416 0.09063 0.10573 0.11321 0.12550 Eigenvalues --- 0.13161 0.14436 0.15979 0.16000 0.16001 Eigenvalues --- 0.16053 0.20165 0.21998 0.22443 0.22741 Eigenvalues --- 0.24008 0.24724 0.28274 0.29123 0.32516 Eigenvalues --- 0.33701 0.33712 0.33724 0.33903 0.34661 Eigenvalues --- 0.36440 0.37246 0.37463 0.38676 0.42183 Eigenvalues --- 0.42374 0.45622 0.46439 0.46867 0.47538 Eigenvalues --- 0.50814 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-3.98734416D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16480 -0.06916 -0.09564 Iteration 1 RMS(Cart)= 0.01135790 RMS(Int)= 0.00014490 Iteration 2 RMS(Cart)= 0.00014968 RMS(Int)= 0.00006459 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65504 0.00007 -0.00037 0.00026 -0.00012 2.65492 R2 2.63570 0.00010 0.00024 0.00039 0.00065 2.63635 R3 2.05668 0.00006 -0.00013 0.00016 0.00002 2.05670 R4 2.65928 0.00029 -0.00015 0.00062 0.00047 2.65975 R5 2.80712 0.00020 0.00052 0.00116 0.00173 2.80885 R6 2.65276 -0.00004 -0.00022 -0.00003 -0.00026 2.65249 R7 2.83594 0.00026 -0.00032 0.00052 0.00016 2.83609 R8 2.63627 0.00011 0.00009 0.00032 0.00042 2.63669 R9 2.05899 0.00001 -0.00002 0.00007 0.00005 2.05904 R10 2.64544 -0.00003 -0.00040 -0.00036 -0.00075 2.64470 R11 2.05665 0.00001 -0.00004 0.00004 0.00000 2.05665 R12 2.05790 0.00002 -0.00013 0.00001 -0.00012 2.05777 R13 2.09026 0.00021 -0.00132 -0.00005 -0.00138 2.08888 R14 2.08682 -0.00002 -0.00077 -0.00030 -0.00108 2.08574 R15 3.46562 0.00022 0.00068 0.00030 0.00104 3.46667 R16 2.09988 0.00000 0.00115 0.00048 0.00163 2.10151 R17 2.09900 -0.00007 0.00048 -0.00002 0.00046 2.09946 R18 2.70786 0.00037 0.00115 -0.00069 0.00040 2.70826 R19 3.16048 -0.00005 0.00197 -0.00071 0.00123 3.16171 R20 2.75671 0.00007 0.00048 0.00050 0.00098 2.75768 A1 2.09985 -0.00004 0.00015 0.00034 0.00048 2.10033 A2 2.09171 0.00002 0.00050 0.00023 0.00074 2.09245 A3 2.09161 0.00002 -0.00066 -0.00057 -0.00122 2.09039 A4 2.08857 0.00001 -0.00002 -0.00015 -0.00018 2.08839 A5 2.10276 0.00007 -0.00045 -0.00140 -0.00179 2.10097 A6 2.09163 -0.00008 0.00046 0.00157 0.00196 2.09359 A7 2.08630 -0.00003 -0.00008 -0.00042 -0.00047 2.08583 A8 2.12758 0.00017 0.00047 0.00300 0.00333 2.13091 A9 2.06916 -0.00014 -0.00036 -0.00257 -0.00283 2.06634 A10 2.10290 -0.00001 0.00015 0.00048 0.00061 2.10351 A11 2.09248 -0.00001 0.00029 -0.00009 0.00021 2.09270 A12 2.08779 0.00002 -0.00044 -0.00039 -0.00082 2.08698 A13 2.09298 0.00006 -0.00007 -0.00001 -0.00008 2.09290 A14 2.09524 -0.00003 -0.00041 -0.00031 -0.00072 2.09451 A15 2.09495 -0.00002 0.00048 0.00032 0.00080 2.09575 A16 2.09569 0.00002 -0.00013 -0.00024 -0.00036 2.09533 A17 2.09381 0.00000 -0.00047 -0.00017 -0.00064 2.09317 A18 2.09367 -0.00002 0.00059 0.00040 0.00099 2.09466 A19 1.94024 0.00010 -0.00098 0.00045 -0.00051 1.93973 A20 1.96385 0.00007 -0.00008 0.00009 0.00003 1.96387 A21 1.89580 -0.00009 -0.00085 0.00047 -0.00044 1.89535 A22 1.85408 0.00005 -0.00003 0.00085 0.00081 1.85489 A23 1.89207 -0.00012 0.00040 -0.00074 -0.00034 1.89173 A24 1.91650 -0.00002 0.00162 -0.00118 0.00047 1.91697 A25 1.93232 0.00009 -0.00073 0.00012 -0.00053 1.93180 A26 1.95550 -0.00020 0.00082 -0.00147 -0.00061 1.95489 A27 2.02817 -0.00001 0.00088 0.00252 0.00310 2.03127 A28 1.90822 0.00000 -0.00122 -0.00092 -0.00216 1.90606 A29 1.81569 -0.00015 0.00021 -0.00240 -0.00215 1.81354 A30 1.81445 0.00028 -0.00008 0.00206 0.00211 1.81657 A31 2.15767 -0.00020 -0.00178 -0.00321 -0.00536 2.15230 A32 1.69667 0.00029 -0.00157 0.00020 -0.00160 1.69507 A33 1.87172 0.00012 -0.00110 0.00181 0.00070 1.87242 A34 1.96718 -0.00007 -0.00209 -0.00213 -0.00418 1.96299 D1 -0.00627 -0.00003 -0.00013 0.00050 0.00038 -0.00588 D2 -3.12512 -0.00003 0.00096 -0.00028 0.00072 -3.12440 D3 3.13008 -0.00002 -0.00027 0.00001 -0.00026 3.12981 D4 0.01122 -0.00002 0.00082 -0.00077 0.00007 0.01130 D5 0.00812 0.00001 -0.00003 0.00014 0.00011 0.00824 D6 -3.13887 -0.00002 -0.00018 -0.00161 -0.00179 -3.14066 D7 -3.12822 0.00000 0.00011 0.00063 0.00075 -3.12747 D8 0.00797 -0.00003 -0.00004 -0.00112 -0.00115 0.00682 D9 -0.00352 0.00003 0.00009 -0.00089 -0.00082 -0.00434 D10 3.12028 0.00006 0.00141 -0.00016 0.00126 3.12154 D11 3.11548 0.00003 -0.00101 -0.00016 -0.00121 3.11427 D12 -0.04391 0.00006 0.00031 0.00058 0.00087 -0.04303 D13 -1.85019 0.00000 -0.00155 0.01002 0.00846 -1.84173 D14 0.22699 0.00018 -0.00232 0.01148 0.00916 0.23615 D15 2.35263 0.00014 -0.00091 0.01036 0.00946 2.36209 D16 1.31418 0.00000 -0.00045 0.00926 0.00883 1.32300 D17 -2.89182 0.00017 -0.00122 0.01072 0.00953 -2.88229 D18 -0.76619 0.00014 0.00019 0.00960 0.00983 -0.75636 D19 0.01155 -0.00001 0.00011 0.00065 0.00078 0.01233 D20 -3.12763 0.00001 -0.00014 0.00090 0.00077 -3.12685 D21 -3.11284 -0.00005 -0.00118 -0.00012 -0.00129 -3.11413 D22 0.03117 -0.00002 -0.00143 0.00014 -0.00130 0.02987 D23 -1.56636 -0.00003 -0.00627 -0.02054 -0.02682 -1.59318 D24 2.58157 0.00005 -0.00475 -0.01840 -0.02324 2.55834 D25 0.49942 -0.00016 -0.00594 -0.02185 -0.02789 0.47153 D26 1.55760 0.00001 -0.00496 -0.01979 -0.02474 1.53286 D27 -0.57765 0.00008 -0.00344 -0.01765 -0.02115 -0.59880 D28 -2.65980 -0.00013 -0.00462 -0.02110 -0.02581 -2.68561 D29 -0.00976 -0.00001 -0.00027 -0.00001 -0.00029 -0.01005 D30 3.13808 0.00003 -0.00062 0.00088 0.00025 3.13834 D31 3.12942 -0.00003 -0.00002 -0.00026 -0.00028 3.12914 D32 -0.00592 0.00000 -0.00037 0.00063 0.00026 -0.00566 D33 -0.00011 0.00001 0.00023 -0.00039 -0.00017 -0.00028 D34 -3.13631 0.00003 0.00038 0.00136 0.00175 -3.13456 D35 3.13523 -0.00003 0.00058 -0.00128 -0.00071 3.13451 D36 -0.00097 0.00000 0.00073 0.00046 0.00120 0.00023 D37 1.02759 0.00004 0.00354 0.00035 0.00388 1.03146 D38 -1.00633 -0.00004 0.00682 0.00205 0.00888 -0.99745 D39 -1.08273 0.00003 0.00498 -0.00003 0.00495 -1.07778 D40 -3.11665 -0.00005 0.00827 0.00166 0.00995 -3.10670 D41 -3.10131 0.00005 0.00393 0.00001 0.00392 -3.09739 D42 1.14796 -0.00003 0.00722 0.00170 0.00892 1.15688 D43 0.00157 0.00016 0.01139 0.03320 0.04455 0.04612 D44 2.13020 0.00015 0.01115 0.03310 0.04416 2.17436 D45 -2.15562 0.00020 0.00986 0.03195 0.04177 -2.11385 D46 -0.68602 -0.00009 -0.00978 -0.02230 -0.03201 -0.71804 D47 1.27116 0.00017 -0.01251 -0.02081 -0.03330 1.23786 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.052902 0.001800 NO RMS Displacement 0.011366 0.001200 NO Predicted change in Energy=-1.811887D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.007332 0.739179 0.007093 2 6 0 -2.606389 0.740703 0.112779 3 6 0 -1.906017 1.960762 0.068896 4 6 0 -2.617168 3.161041 -0.085358 5 6 0 -4.009190 3.152777 -0.180211 6 6 0 -4.704728 1.939230 -0.133644 7 1 0 -4.551887 -0.202886 0.029511 8 1 0 -2.080438 4.108025 -0.133975 9 1 0 -4.552364 4.088660 -0.296622 10 1 0 -5.790641 1.930339 -0.214112 11 6 0 -1.860885 -0.538808 0.240813 12 1 0 -1.497810 -0.686920 1.274312 13 1 0 -2.485226 -1.417457 0.003354 14 6 0 -0.412652 2.028120 0.201991 15 1 0 -0.118755 2.161191 1.266235 16 1 0 0.022501 2.851968 -0.403156 17 8 0 0.316845 0.866862 -0.214218 18 16 0 -0.409777 -0.485076 -0.880220 19 8 0 -0.912269 -0.241135 -2.228390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404924 0.000000 3 C 2.431380 1.407477 0.000000 4 C 2.794015 2.428459 1.403639 0.000000 5 C 2.420856 2.805672 2.430287 1.395274 0.000000 6 C 1.395096 2.429036 2.806113 2.419310 1.399514 7 H 1.088361 2.163852 3.418121 3.882311 3.405728 8 H 3.883548 3.417071 2.163867 1.089597 2.152841 9 H 3.407099 3.894001 3.415363 2.156407 1.088332 10 H 2.155919 3.414902 3.895039 3.406191 2.160804 11 C 2.509006 1.486378 2.505882 3.790414 4.291886 12 H 3.152349 2.148538 2.937666 4.231841 4.813101 13 H 2.639677 2.164326 3.428140 4.581258 4.821120 14 C 3.823751 2.545168 1.500796 2.495190 3.787614 15 H 4.327654 3.088134 2.160578 3.011407 4.267427 16 H 4.568559 3.410966 2.176295 2.676635 4.049040 17 O 4.331719 2.944171 2.493569 3.726701 4.892969 18 S 3.902375 2.704383 3.020212 4.335730 5.165246 19 O 3.941803 3.052068 3.333678 4.367387 5.030368 6 7 8 9 10 6 C 0.000000 7 H 2.153751 0.000000 8 H 3.404493 4.971795 0.000000 9 H 2.160977 4.303920 2.477348 0.000000 10 H 1.088927 2.478813 4.302831 2.489676 0.000000 11 C 3.790559 2.720108 4.667090 5.380182 4.663328 12 H 4.377594 3.333347 5.031325 5.882542 5.243458 13 H 4.026450 2.397280 5.541991 5.889004 4.709649 14 C 4.306096 4.705359 2.687078 4.650984 5.394948 15 H 4.800008 5.174071 3.098217 5.080802 5.866431 16 H 4.822076 5.517641 2.464242 4.740269 5.888782 17 O 5.135432 4.990824 4.032188 5.839176 6.199385 18 S 4.988110 4.250214 4.944145 6.198442 5.935624 19 O 4.850227 4.283270 4.966527 5.977386 5.707112 11 12 13 14 15 11 C 0.000000 12 H 1.105387 0.000000 13 H 1.103727 1.767487 0.000000 14 C 2.947542 3.114302 4.025794 0.000000 15 H 3.372907 3.164427 4.472335 1.112069 0.000000 16 H 3.931819 4.201068 4.968092 1.110985 1.812179 17 O 2.631629 2.814771 3.621748 1.433149 2.014144 18 S 1.834480 2.422100 2.440805 2.736301 3.419751 19 O 2.661850 3.579177 2.972980 3.362423 4.314307 16 17 18 19 16 H 0.000000 17 O 2.015684 0.000000 18 S 3.398576 1.673104 0.000000 19 O 3.711140 2.606774 1.459304 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 -1.622803 -1.423159 0.289902 2 6 0 -0.514085 -0.579228 0.469727 3 6 0 -0.633743 0.795919 0.194689 4 6 0 -1.859476 1.305709 -0.261264 5 6 0 -2.959087 0.463296 -0.428554 6 6 0 -2.839695 -0.903433 -0.152082 7 1 0 -1.531435 -2.488889 0.490903 8 1 0 -1.955349 2.366857 -0.489292 9 1 0 -3.906372 0.868047 -0.779683 10 1 0 -3.694982 -1.563493 -0.288344 11 6 0 0.788788 -1.135476 0.919647 12 1 0 0.984313 -0.886128 1.978644 13 1 0 0.825429 -2.236341 0.849181 14 6 0 0.507300 1.750700 0.391673 15 1 0 0.482426 2.186862 1.414337 16 1 0 0.496736 2.572040 -0.356376 17 8 0 1.825465 1.198522 0.284645 18 16 0 2.122863 -0.401527 -0.103526 19 8 0 1.815813 -0.703583 -1.497818 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9876734 0.7829781 0.6559730 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4083092540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\end_pm6_min1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003392 -0.000136 0.000874 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) = -0.772897462786E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-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 -0.000092846 0.000121205 0.000039161 2 6 -0.000074763 -0.000339639 -0.000142724 3 6 -0.000046655 -0.000269443 -0.000108574 4 6 -0.000023575 0.000154978 0.000132577 5 6 0.000056088 0.000050837 0.000037300 6 6 0.000072103 -0.000163411 -0.000018660 7 1 0.000052495 -0.000088899 0.000028718 8 1 0.000042893 -0.000007220 -0.000001716 9 1 -0.000051162 -0.000011273 -0.000026664 10 1 -0.000042132 0.000068851 0.000023035 11 6 -0.000252393 0.000586786 -0.000344736 12 1 0.000261978 -0.000113198 0.000483423 13 1 -0.000029382 -0.000139532 -0.000238238 14 6 0.000709312 0.000565779 0.000036992 15 1 0.000059870 -0.000181308 -0.000350284 16 1 -0.000390523 -0.000008242 -0.000005386 17 8 -0.000162373 -0.000375428 0.000485015 18 16 -0.000240148 0.000379793 -0.000082686 19 8 0.000151212 -0.000230635 0.000053448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000709312 RMS 0.000233351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000553200 RMS 0.000126142 Search for a local minimum. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 DE= -2.73D-05 DEPred=-1.81D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 4.2485D+00 3.3594D-01 Trust test= 1.51D+00 RLast= 1.12D-01 DXMaxT set to 2.53D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00057 0.00399 0.01215 0.01385 0.01556 Eigenvalues --- 0.02149 0.02154 0.02155 0.02156 0.02157 Eigenvalues --- 0.02184 0.03898 0.04453 0.05992 0.07001 Eigenvalues --- 0.07348 0.08995 0.10540 0.11268 0.12562 Eigenvalues --- 0.12978 0.15194 0.15999 0.16000 0.16016 Eigenvalues --- 0.16358 0.19942 0.21999 0.22570 0.22778 Eigenvalues --- 0.24126 0.24726 0.28598 0.29879 0.32823 Eigenvalues --- 0.33712 0.33724 0.33733 0.34038 0.36003 Eigenvalues --- 0.37091 0.37405 0.38467 0.40936 0.42232 Eigenvalues --- 0.43629 0.45663 0.46444 0.46870 0.49798 Eigenvalues --- 0.51888 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-5.23744283D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.49458 -1.21005 -0.40913 0.12460 Iteration 1 RMS(Cart)= 0.03715245 RMS(Int)= 0.00141357 Iteration 2 RMS(Cart)= 0.00155259 RMS(Int)= 0.00051650 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00051650 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65492 -0.00003 -0.00055 0.00004 -0.00057 2.65435 R2 2.63635 -0.00005 0.00113 0.00006 0.00130 2.63765 R3 2.05670 0.00005 -0.00003 0.00009 0.00006 2.05677 R4 2.65975 0.00010 0.00041 -0.00007 0.00021 2.65995 R5 2.80885 -0.00033 0.00210 -0.00047 0.00203 2.81088 R6 2.65249 0.00008 -0.00046 0.00031 -0.00026 2.65223 R7 2.83609 0.00024 0.00016 0.00032 0.00014 2.83623 R8 2.63669 0.00003 0.00078 0.00005 0.00088 2.63757 R9 2.05904 0.00001 0.00009 0.00011 0.00020 2.05924 R10 2.64470 0.00009 -0.00140 -0.00038 -0.00161 2.64309 R11 2.05665 0.00002 0.00000 0.00001 0.00001 2.05666 R12 2.05777 0.00004 -0.00026 -0.00003 -0.00029 2.05749 R13 2.08888 0.00055 -0.00312 0.00025 -0.00287 2.08601 R14 2.08574 0.00018 -0.00229 0.00005 -0.00224 2.08350 R15 3.46667 -0.00016 0.00243 0.00137 0.00427 3.47094 R16 2.10151 -0.00034 0.00317 0.00031 0.00348 2.10499 R17 2.09946 -0.00016 0.00122 -0.00006 0.00116 2.10061 R18 2.70826 -0.00001 0.00095 -0.00108 -0.00062 2.70764 R19 3.16171 -0.00009 0.00152 0.00028 0.00161 3.16332 R20 2.75768 -0.00014 0.00153 0.00038 0.00191 2.75959 A1 2.10033 -0.00004 0.00089 0.00072 0.00146 2.10179 A2 2.09245 -0.00007 0.00135 -0.00021 0.00122 2.09367 A3 2.09039 0.00012 -0.00225 -0.00050 -0.00268 2.08771 A4 2.08839 0.00007 -0.00023 -0.00032 -0.00056 2.08783 A5 2.10097 0.00007 -0.00352 -0.00263 -0.00551 2.09546 A6 2.09359 -0.00014 0.00376 0.00301 0.00614 2.09973 A7 2.08583 -0.00003 -0.00081 -0.00046 -0.00095 2.08488 A8 2.13091 0.00016 0.00542 0.00506 0.00913 2.14004 A9 2.06634 -0.00013 -0.00460 -0.00457 -0.00813 2.05821 A10 2.10351 -0.00005 0.00105 0.00065 0.00144 2.10495 A11 2.09270 -0.00002 0.00044 -0.00001 0.00056 2.09326 A12 2.08698 0.00007 -0.00149 -0.00064 -0.00200 2.08498 A13 2.09290 0.00003 -0.00023 -0.00024 -0.00045 2.09245 A14 2.09451 0.00004 -0.00130 -0.00019 -0.00150 2.09301 A15 2.09575 -0.00006 0.00153 0.00044 0.00195 2.09770 A16 2.09533 0.00003 -0.00067 -0.00035 -0.00094 2.09439 A17 2.09317 0.00005 -0.00125 -0.00006 -0.00134 2.09183 A18 2.09466 -0.00008 0.00190 0.00041 0.00227 2.09694 A19 1.93973 0.00000 -0.00107 -0.00044 -0.00150 1.93823 A20 1.96387 0.00003 -0.00054 -0.00057 -0.00094 1.96293 A21 1.89535 0.00015 -0.00018 0.00420 0.00368 1.89904 A22 1.85489 0.00008 0.00129 0.00093 0.00219 1.85707 A23 1.89173 -0.00013 -0.00039 -0.00212 -0.00249 1.88924 A24 1.91697 -0.00014 0.00092 -0.00223 -0.00112 1.91584 A25 1.93180 0.00015 -0.00157 0.00079 -0.00008 1.93172 A26 1.95489 -0.00023 -0.00003 -0.00312 -0.00274 1.95215 A27 2.03127 -0.00017 0.00548 0.00278 0.00571 2.03699 A28 1.90606 0.00009 -0.00438 0.00034 -0.00420 1.90186 A29 1.81354 -0.00019 -0.00391 -0.00411 -0.00749 1.80604 A30 1.81657 0.00038 0.00394 0.00333 0.00834 1.82490 A31 2.15230 0.00005 -0.00873 -0.00215 -0.01381 2.13849 A32 1.69507 0.00004 -0.00330 -0.00403 -0.00887 1.68619 A33 1.87242 0.00015 0.00036 0.00025 0.00063 1.87305 A34 1.96299 0.00010 -0.00871 0.00190 -0.00655 1.95644 D1 -0.00588 -0.00001 0.00114 0.00066 0.00182 -0.00406 D2 -3.12440 -0.00005 0.00039 -0.00215 -0.00158 -3.12598 D3 3.12981 0.00002 0.00035 0.00166 0.00200 3.13181 D4 0.01130 -0.00002 -0.00040 -0.00114 -0.00140 0.00989 D5 0.00824 -0.00001 -0.00054 -0.00027 -0.00077 0.00747 D6 -3.14066 0.00002 -0.00288 0.00072 -0.00216 3.14037 D7 -3.12747 -0.00003 0.00024 -0.00128 -0.00096 -3.12842 D8 0.00682 -0.00001 -0.00210 -0.00028 -0.00234 0.00448 D9 -0.00434 0.00002 -0.00115 -0.00079 -0.00202 -0.00636 D10 3.12154 -0.00001 0.00034 0.00147 0.00191 3.12344 D11 3.11427 0.00006 -0.00050 0.00193 0.00123 3.11551 D12 -0.04303 0.00004 0.00098 0.00419 0.00516 -0.03788 D13 -1.84173 0.00001 0.01704 0.01787 0.03483 -1.80690 D14 0.23615 0.00013 0.01759 0.01837 0.03595 0.27211 D15 2.36209 0.00008 0.01827 0.01810 0.03648 2.39857 D16 1.32300 -0.00003 0.01635 0.01511 0.03150 1.35451 D17 -2.88229 0.00009 0.01689 0.01560 0.03262 -2.84967 D18 -0.75636 0.00003 0.01757 0.01533 0.03315 -0.72322 D19 0.01233 -0.00002 0.00056 0.00054 0.00120 0.01352 D20 -3.12685 -0.00001 0.00022 0.00051 0.00079 -3.12606 D21 -3.11413 0.00000 -0.00096 -0.00172 -0.00269 -3.11683 D22 0.02987 0.00001 -0.00129 -0.00175 -0.00310 0.02677 D23 -1.59318 0.00007 -0.04570 -0.04132 -0.08700 -1.68019 D24 2.55834 0.00001 -0.03892 -0.04013 -0.07964 2.47870 D25 0.47153 -0.00018 -0.04822 -0.04418 -0.09296 0.37857 D26 1.53286 0.00005 -0.04420 -0.03905 -0.08308 1.44979 D27 -0.59880 -0.00001 -0.03742 -0.03786 -0.07572 -0.67452 D28 -2.68561 -0.00020 -0.04673 -0.04192 -0.08903 -2.77465 D29 -0.01005 0.00001 0.00005 -0.00015 -0.00015 -0.01020 D30 3.13834 0.00001 0.00015 -0.00043 -0.00032 3.13802 D31 3.12914 0.00000 0.00038 -0.00012 0.00026 3.12940 D32 -0.00566 0.00000 0.00048 -0.00040 0.00009 -0.00557 D33 -0.00028 0.00001 -0.00006 0.00002 -0.00008 -0.00035 D34 -3.13456 -0.00002 0.00229 -0.00098 0.00133 -3.13323 D35 3.13451 0.00000 -0.00017 0.00029 0.00008 3.13459 D36 0.00023 -0.00003 0.00218 -0.00070 0.00149 0.00171 D37 1.03146 0.00002 0.00619 -0.00170 0.00417 1.03564 D38 -0.99745 -0.00014 0.01691 -0.00219 0.01470 -0.98275 D39 -1.07778 0.00001 0.00782 -0.00238 0.00529 -1.07249 D40 -3.10670 -0.00016 0.01853 -0.00287 0.01582 -3.09088 D41 -3.09739 0.00007 0.00598 -0.00109 0.00469 -3.09270 D42 1.15688 -0.00010 0.01670 -0.00159 0.01521 1.17209 D43 0.04612 0.00017 0.07740 0.06242 0.13954 0.18566 D44 2.17436 0.00012 0.07583 0.06206 0.13730 2.31166 D45 -2.11385 0.00029 0.07102 0.06212 0.13294 -1.98091 D46 -0.71804 0.00000 -0.05525 -0.03863 -0.09331 -0.81135 D47 1.23786 0.00022 -0.05916 -0.03977 -0.09888 1.13897 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.168202 0.001800 NO RMS Displacement 0.037135 0.001200 NO Predicted change in Energy=-4.446644D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.010920 0.738873 0.011395 2 6 0 -2.609573 0.735709 0.107229 3 6 0 -1.906496 1.954380 0.064501 4 6 0 -2.616688 3.156137 -0.081189 5 6 0 -4.009763 3.152319 -0.167338 6 6 0 -4.707636 1.941100 -0.120686 7 1 0 -4.559415 -0.200921 0.034643 8 1 0 -2.079312 4.102877 -0.129782 9 1 0 -4.549470 4.091048 -0.276821 10 1 0 -5.793814 1.932653 -0.195359 11 6 0 -1.873887 -0.551444 0.227745 12 1 0 -1.537081 -0.720026 1.265369 13 1 0 -2.497183 -1.419890 -0.042247 14 6 0 -0.412334 2.030917 0.183796 15 1 0 -0.112279 2.250200 1.233882 16 1 0 0.016747 2.808672 -0.484510 17 8 0 0.320716 0.840851 -0.131418 18 16 0 -0.391616 -0.489897 -0.855170 19 8 0 -0.854178 -0.196982 -2.208963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404624 0.000000 3 C 2.430818 1.407587 0.000000 4 C 2.792063 2.427761 1.403502 0.000000 5 C 2.420055 2.806407 2.431571 1.395741 0.000000 6 C 1.395782 2.430387 2.807286 2.418664 1.398661 7 H 1.088393 2.164354 3.418215 3.880392 3.403987 8 H 3.881696 3.416896 2.164174 1.089703 2.152118 9 H 3.407371 3.894739 3.415722 2.155916 1.088339 10 H 2.155590 3.415206 3.896055 3.406476 2.161298 11 C 2.505720 1.487454 2.511347 3.793856 4.293706 12 H 3.133802 2.147252 2.954827 4.243043 4.812677 13 H 2.637146 2.163696 3.427245 4.577753 4.817535 14 C 3.827390 2.551722 1.500869 2.489078 3.784485 15 H 4.356373 3.130417 2.161985 2.970219 4.238823 16 H 4.555446 3.397777 2.174878 2.686704 4.053575 17 O 4.335189 2.941870 2.497760 3.740510 4.908892 18 S 3.919205 2.710655 3.019130 4.340916 5.179752 19 O 3.971251 3.052223 3.302176 4.344798 5.034259 6 7 8 9 10 6 C 0.000000 7 H 2.152754 0.000000 8 H 3.403153 4.969972 0.000000 9 H 2.161404 4.303266 2.474558 0.000000 10 H 1.088775 2.475637 4.302523 2.492729 0.000000 11 C 3.790027 2.715182 4.672550 5.382012 4.659998 12 H 4.365222 3.304340 5.049838 5.882114 5.224004 13 H 4.023495 2.396790 5.539245 5.885350 4.704335 14 C 4.307016 4.711860 2.677716 4.644587 5.395715 15 H 4.800802 5.217585 3.026750 5.035832 5.867147 16 H 4.817140 5.501675 2.488828 4.747416 5.883336 17 O 5.147328 4.992850 4.049809 5.856930 6.211570 18 S 5.007718 4.271513 4.946522 6.213476 5.957167 19 O 4.876621 4.331577 4.930794 5.981267 5.743688 11 12 13 14 15 11 C 0.000000 12 H 1.103867 0.000000 13 H 1.102539 1.766767 0.000000 14 C 2.967601 3.162680 4.038039 0.000000 15 H 3.459015 3.294434 4.559149 1.113911 0.000000 16 H 3.920738 4.234167 4.939249 1.111596 1.811466 17 O 2.623693 2.799779 3.613787 1.432822 2.009426 18 S 1.836742 2.421102 2.441135 2.726607 3.456920 19 O 2.665144 3.579234 2.981547 3.299099 4.288623 16 17 18 19 16 H 0.000000 17 O 2.022224 0.000000 18 S 3.344355 1.673955 0.000000 19 O 3.572983 2.602627 1.460314 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 -1.637344 -1.423217 0.273528 2 6 0 -0.518215 -0.592704 0.448937 3 6 0 -0.628046 0.786606 0.190589 4 6 0 -1.854137 1.311397 -0.246572 5 6 0 -2.964290 0.481483 -0.410577 6 6 0 -2.855110 -0.888285 -0.149673 7 1 0 -1.556102 -2.491921 0.462924 8 1 0 -1.943978 2.375644 -0.462810 9 1 0 -3.910590 0.900813 -0.746970 10 1 0 -3.716342 -1.540777 -0.283713 11 6 0 0.780836 -1.174307 0.881051 12 1 0 0.971888 -0.968549 1.948612 13 1 0 0.811234 -2.270292 0.764922 14 6 0 0.517325 1.738353 0.377435 15 1 0 0.458246 2.234301 1.373097 16 1 0 0.540266 2.518527 -0.414051 17 8 0 1.833634 1.172558 0.363740 18 16 0 2.129271 -0.407699 -0.102642 19 8 0 1.820231 -0.631372 -1.512246 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0030570 0.7793911 0.6542400 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4032356465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\end_pm6_min1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.009695 0.000482 0.001586 Ang= -1.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773539806686E-01 A.U. after 16 cycles NFock= 15 Conv=0.99D-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 -0.000613041 0.000513863 -0.000033584 2 6 0.000260007 -0.000773286 -0.000070448 3 6 -0.000097519 -0.000695118 -0.000126808 4 6 -0.000443467 0.000456682 0.000191843 5 6 0.000470970 0.000361892 0.000019078 6 6 0.000193122 -0.000805990 -0.000059763 7 1 0.000189367 -0.000169256 0.000033301 8 1 0.000099346 -0.000066447 0.000017792 9 1 -0.000156653 -0.000078340 -0.000032066 10 1 -0.000078189 0.000208974 0.000084830 11 6 0.000652891 0.001526693 -0.001826223 12 1 0.000461293 -0.000242084 0.001213744 13 1 -0.000343869 -0.000530960 -0.000318546 14 6 0.001821190 0.001079788 0.000765155 15 1 -0.000126328 -0.000567111 -0.000916654 16 1 -0.000623296 -0.000233838 -0.000110500 17 8 -0.000454942 0.000255377 0.000666017 18 16 -0.001596476 0.000310250 0.000327502 19 8 0.000385593 -0.000551090 0.000175331 ------------------------------------------------------------------- Cartesian Forces: Max 0.001826223 RMS 0.000627802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001318627 RMS 0.000312008 Search for a local minimum. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 DE= -6.42D-05 DEPred=-4.45D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 3.55D-01 DXNew= 4.2485D+00 1.0661D+00 Trust test= 1.44D+00 RLast= 3.55D-01 DXMaxT set to 2.53D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00024 0.00406 0.01278 0.01375 0.01578 Eigenvalues --- 0.02149 0.02154 0.02155 0.02156 0.02159 Eigenvalues --- 0.02192 0.03784 0.04371 0.05939 0.07064 Eigenvalues --- 0.07328 0.09010 0.10685 0.11364 0.12579 Eigenvalues --- 0.12846 0.14846 0.16000 0.16000 0.16016 Eigenvalues --- 0.16520 0.20102 0.22000 0.22418 0.22713 Eigenvalues --- 0.24277 0.24767 0.28966 0.30043 0.32907 Eigenvalues --- 0.33712 0.33726 0.33734 0.34062 0.35832 Eigenvalues --- 0.37129 0.37383 0.38652 0.42181 0.42354 Eigenvalues --- 0.43991 0.45778 0.46481 0.46919 0.50844 Eigenvalues --- 0.63974 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.60756519D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83456 2.18271 -1.75960 -0.38899 0.13132 Iteration 1 RMS(Cart)= 0.04753460 RMS(Int)= 0.00247938 Iteration 2 RMS(Cart)= 0.00247289 RMS(Int)= 0.00130662 Iteration 3 RMS(Cart)= 0.00000692 RMS(Int)= 0.00130661 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00130661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65435 0.00016 -0.00047 0.00002 -0.00059 2.65376 R2 2.63765 -0.00036 0.00122 0.00006 0.00157 2.63921 R3 2.05677 0.00005 -0.00001 0.00010 0.00009 2.05685 R4 2.65995 0.00012 0.00064 -0.00028 0.00009 2.66005 R5 2.81088 -0.00074 0.00262 -0.00039 0.00333 2.81421 R6 2.65223 0.00036 -0.00052 0.00051 -0.00030 2.65194 R7 2.83623 0.00052 0.00026 0.00051 -0.00011 2.83612 R8 2.63757 -0.00017 0.00083 0.00004 0.00102 2.63859 R9 2.05924 -0.00001 0.00009 0.00014 0.00023 2.05947 R10 2.64309 0.00036 -0.00147 -0.00053 -0.00158 2.64151 R11 2.05666 0.00001 0.00000 0.00001 0.00002 2.05668 R12 2.05749 0.00007 -0.00025 -0.00008 -0.00033 2.05715 R13 2.08601 0.00132 -0.00319 0.00032 -0.00287 2.08314 R14 2.08350 0.00069 -0.00238 0.00027 -0.00211 2.08138 R15 3.47094 -0.00131 0.00217 0.00137 0.00473 3.47567 R16 2.10499 -0.00101 0.00330 0.00057 0.00387 2.10885 R17 2.10061 -0.00034 0.00120 0.00009 0.00129 2.10190 R18 2.70764 -0.00048 0.00112 -0.00194 -0.00207 2.70557 R19 3.16332 0.00028 0.00169 0.00185 0.00298 3.16630 R20 2.75959 -0.00040 0.00167 0.00050 0.00216 2.76176 A1 2.10179 -0.00005 0.00088 0.00108 0.00158 2.10337 A2 2.09367 -0.00023 0.00148 -0.00027 0.00140 2.09506 A3 2.08771 0.00028 -0.00236 -0.00080 -0.00298 2.08474 A4 2.08783 0.00007 -0.00023 -0.00051 -0.00080 2.08703 A5 2.09546 0.00009 -0.00347 -0.00420 -0.00607 2.08938 A6 2.09973 -0.00017 0.00370 0.00480 0.00695 2.10668 A7 2.08488 -0.00007 -0.00089 -0.00058 -0.00065 2.08423 A8 2.14004 0.00021 0.00559 0.00711 0.00920 2.14924 A9 2.05821 -0.00014 -0.00468 -0.00649 -0.00850 2.04971 A10 2.10495 -0.00008 0.00111 0.00089 0.00134 2.10629 A11 2.09326 -0.00008 0.00043 0.00003 0.00079 2.09404 A12 2.08498 0.00017 -0.00153 -0.00092 -0.00213 2.08285 A13 2.09245 0.00004 -0.00019 -0.00038 -0.00050 2.09195 A14 2.09301 0.00016 -0.00137 -0.00028 -0.00169 2.09132 A15 2.09770 -0.00020 0.00156 0.00066 0.00219 2.09989 A16 2.09439 0.00009 -0.00068 -0.00051 -0.00098 2.09340 A17 2.09183 0.00016 -0.00130 -0.00012 -0.00153 2.09030 A18 2.09694 -0.00025 0.00196 0.00065 0.00250 2.09944 A19 1.93823 -0.00015 -0.00097 -0.00155 -0.00246 1.93577 A20 1.96293 0.00004 -0.00034 -0.00137 -0.00129 1.96164 A21 1.89904 0.00035 -0.00094 0.00699 0.00514 1.90417 A22 1.85707 0.00008 0.00135 0.00120 0.00246 1.85953 A23 1.88924 -0.00011 -0.00020 -0.00296 -0.00307 1.88618 A24 1.91584 -0.00023 0.00116 -0.00264 -0.00102 1.91483 A25 1.93172 0.00029 -0.00173 0.00139 0.00157 1.93329 A26 1.95215 -0.00032 -0.00001 -0.00409 -0.00313 1.94902 A27 2.03699 -0.00051 0.00603 0.00203 0.00151 2.03849 A28 1.90186 0.00027 -0.00465 0.00052 -0.00453 1.89733 A29 1.80604 -0.00026 -0.00379 -0.00583 -0.00825 1.79779 A30 1.82490 0.00060 0.00365 0.00606 0.01245 1.83735 A31 2.13849 0.00025 -0.00903 -0.00706 -0.02313 2.11536 A32 1.68619 0.00006 -0.00246 -0.00504 -0.01156 1.67463 A33 1.87305 0.00039 0.00077 0.00087 0.00156 1.87462 A34 1.95644 0.00020 -0.00950 0.00085 -0.00794 1.94849 D1 -0.00406 0.00002 0.00104 0.00132 0.00242 -0.00164 D2 -3.12598 -0.00005 0.00095 -0.00413 -0.00274 -3.12872 D3 3.13181 0.00004 -0.00011 0.00280 0.00265 3.13446 D4 0.00989 -0.00003 -0.00020 -0.00266 -0.00252 0.00737 D5 0.00747 -0.00001 -0.00033 -0.00065 -0.00088 0.00659 D6 3.14037 0.00005 -0.00343 0.00093 -0.00251 3.13786 D7 -3.12842 -0.00003 0.00081 -0.00212 -0.00112 -3.12954 D8 0.00448 0.00003 -0.00229 -0.00054 -0.00275 0.00173 D9 -0.00636 0.00000 -0.00125 -0.00136 -0.00284 -0.00920 D10 3.12344 -0.00004 0.00057 0.00327 0.00405 3.12749 D11 3.11551 0.00007 -0.00127 0.00400 0.00223 3.11774 D12 -0.03788 0.00003 0.00056 0.00863 0.00912 -0.02876 D13 -1.80690 0.00001 0.01574 0.03131 0.04682 -1.76008 D14 0.27211 0.00003 0.01656 0.03085 0.04740 0.31950 D15 2.39857 0.00002 0.01715 0.03148 0.04885 2.44742 D16 1.35451 -0.00006 0.01570 0.02587 0.04168 1.39619 D17 -2.84967 -0.00004 0.01653 0.02541 0.04226 -2.80742 D18 -0.72322 -0.00005 0.01711 0.02605 0.04371 -0.67950 D19 0.01352 -0.00002 0.00078 0.00076 0.00177 0.01530 D20 -3.12606 -0.00001 0.00054 0.00081 0.00150 -3.12457 D21 -3.11683 0.00002 -0.00109 -0.00375 -0.00484 -3.12167 D22 0.02677 0.00002 -0.00132 -0.00369 -0.00512 0.02165 D23 -1.68019 0.00018 -0.04447 -0.06665 -0.11107 -1.79126 D24 2.47870 -0.00015 -0.03724 -0.06547 -0.10423 2.37447 D25 0.37857 -0.00030 -0.04657 -0.07185 -0.11968 0.25889 D26 1.44979 0.00014 -0.04262 -0.06205 -0.10426 1.34553 D27 -0.67452 -0.00019 -0.03539 -0.06087 -0.09742 -0.77194 D28 -2.77465 -0.00035 -0.04473 -0.06725 -0.11287 -2.88752 D29 -0.01020 0.00002 -0.00006 -0.00008 -0.00023 -0.01043 D30 3.13802 0.00001 0.00041 -0.00067 -0.00034 3.13768 D31 3.12940 0.00002 0.00017 -0.00013 0.00005 3.12944 D32 -0.00557 0.00000 0.00064 -0.00072 -0.00006 -0.00563 D33 -0.00035 0.00000 -0.00017 0.00002 -0.00023 -0.00058 D34 -3.13323 -0.00007 0.00295 -0.00156 0.00143 -3.13180 D35 3.13459 0.00001 -0.00065 0.00061 -0.00013 3.13446 D36 0.00171 -0.00005 0.00246 -0.00097 0.00152 0.00324 D37 1.03564 -0.00002 0.00712 -0.00739 -0.00104 1.03459 D38 -0.98275 -0.00037 0.01825 -0.00653 0.01173 -0.97102 D39 -1.07249 0.00002 0.00897 -0.00786 0.00075 -1.07174 D40 -3.09088 -0.00032 0.02009 -0.00701 0.01352 -3.07736 D41 -3.09270 0.00011 0.00682 -0.00622 0.00007 -3.09263 D42 1.17209 -0.00023 0.01795 -0.00537 0.01284 1.18494 D43 0.18566 0.00013 0.07601 0.09529 0.17022 0.35588 D44 2.31166 0.00000 0.07467 0.09394 0.16700 2.47867 D45 -1.98091 0.00042 0.06950 0.09452 0.16343 -1.81748 D46 -0.81135 0.00002 -0.05524 -0.05525 -0.10883 -0.92017 D47 1.13897 0.00053 -0.05854 -0.05647 -0.11478 1.02419 Item Value Threshold Converged? Maximum Force 0.001319 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.202864 0.001800 NO RMS Displacement 0.047530 0.001200 NO Predicted change in Energy=-3.953215D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.015647 0.738990 0.016110 2 6 0 -2.613830 0.730403 0.099314 3 6 0 -1.907942 1.947597 0.059326 4 6 0 -2.616738 3.151380 -0.074440 5 6 0 -4.011001 3.152677 -0.149447 6 6 0 -4.711550 1.943934 -0.103703 7 1 0 -4.568602 -0.198235 0.039594 8 1 0 -2.078523 4.097817 -0.122396 9 1 0 -4.546805 4.094708 -0.249405 10 1 0 -5.798051 1.936161 -0.170787 11 6 0 -1.888901 -0.565731 0.210091 12 1 0 -1.588028 -0.760423 1.252561 13 1 0 -2.508438 -1.421070 -0.102475 14 6 0 -0.412905 2.032779 0.159529 15 1 0 -0.102627 2.357551 1.181102 16 1 0 0.008746 2.744071 -0.584407 17 8 0 0.316931 0.815256 -0.027054 18 16 0 -0.366307 -0.493631 -0.819149 19 8 0 -0.773965 -0.147657 -2.179288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404310 0.000000 3 C 2.430025 1.407637 0.000000 4 C 2.790120 2.427206 1.403345 0.000000 5 C 2.419363 2.807380 2.432830 1.396280 0.000000 6 C 1.396612 2.431933 2.808346 2.418061 1.397827 7 H 1.088440 2.164964 3.418201 3.878491 3.402245 8 H 3.879865 3.416898 2.164617 1.089826 2.151394 9 H 3.407854 3.895709 3.415991 2.155375 1.088347 10 H 2.155252 3.415563 3.896926 3.406874 2.161924 11 C 2.502594 1.489213 2.517918 3.798370 4.296410 12 H 3.109724 2.145882 2.976496 4.256920 4.811317 13 H 2.636589 2.163484 3.425595 4.573818 4.814465 14 C 3.830693 2.558101 1.500811 2.482517 3.780997 15 H 4.391887 3.181826 2.164626 2.920155 4.204518 16 H 4.536155 3.376424 2.173121 2.705390 4.063805 17 O 4.333465 2.934712 2.497944 3.750485 4.920317 18 S 3.941408 2.719043 3.017938 4.348003 5.198832 19 O 4.014276 3.057469 3.269157 4.325487 5.048847 6 7 8 9 10 6 C 0.000000 7 H 2.151710 0.000000 8 H 3.401823 4.968179 0.000000 9 H 2.161990 4.302715 2.471550 0.000000 10 H 1.088598 2.472135 4.302324 2.496222 0.000000 11 C 3.790017 2.710151 4.679229 5.384727 4.656821 12 H 4.348492 3.266675 5.072828 5.880694 5.198248 13 H 4.022059 2.399956 5.535643 5.882206 4.700769 14 C 4.307613 4.718223 2.667986 4.637662 5.396132 15 H 4.802496 5.270675 2.937992 4.981444 5.868818 16 H 4.811703 5.477103 2.530370 4.763349 5.877303 17 O 5.154164 4.989994 4.064788 5.870279 6.218529 18 S 5.033361 4.299300 4.949600 6.233300 5.985658 19 O 4.918066 4.396051 4.894561 5.996368 5.798087 11 12 13 14 15 11 C 0.000000 12 H 1.102348 0.000000 13 H 1.101421 1.766277 0.000000 14 C 2.988875 3.221429 4.048330 0.000000 15 H 3.560788 3.454458 4.659772 1.115957 0.000000 16 H 3.897060 4.266803 4.890488 1.112280 1.810752 17 O 2.613247 2.783711 3.604102 1.431725 2.003583 18 S 1.839246 2.419867 2.441821 2.709746 3.492816 19 O 2.669645 3.579911 2.990506 3.217876 4.244877 16 17 18 19 16 H 0.000000 17 O 2.031243 0.000000 18 S 3.267794 1.675533 0.000000 19 O 3.393872 2.597954 1.461459 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 -1.655125 -1.424231 0.250185 2 6 0 -0.523697 -0.609886 0.419883 3 6 0 -0.622395 0.774450 0.184693 4 6 0 -1.848977 1.317936 -0.227005 5 6 0 -2.971534 0.503114 -0.386781 6 6 0 -2.874152 -0.870598 -0.147293 7 1 0 -1.585603 -2.496525 0.423547 8 1 0 -1.931625 2.386054 -0.427036 9 1 0 -3.916830 0.939932 -0.703173 10 1 0 -3.742606 -1.513726 -0.278519 11 6 0 0.771321 -1.221366 0.828269 12 1 0 0.954099 -1.073246 1.905220 13 1 0 0.795981 -2.308405 0.652577 14 6 0 0.529738 1.720430 0.358321 15 1 0 0.433629 2.290057 1.313123 16 1 0 0.597446 2.444124 -0.483610 17 8 0 1.833538 1.137776 0.460570 18 16 0 2.138035 -0.411941 -0.098958 19 8 0 1.835948 -0.539814 -1.523126 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0242028 0.7748590 0.6518553 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4211625669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\end_pm6_min1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 -0.012395 0.000995 0.001564 Ang= -1.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773950391682E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-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 -0.001172802 0.000964776 -0.000105854 2 6 0.000675763 -0.001517742 0.000068165 3 6 -0.000390909 -0.000915093 -0.000058917 4 6 -0.000973432 0.000747772 0.000270816 5 6 0.000901996 0.000627830 -0.000026284 6 6 0.000407069 -0.001487900 -0.000127479 7 1 0.000347998 -0.000251256 0.000033335 8 1 0.000164798 -0.000154302 0.000055926 9 1 -0.000279847 -0.000161943 -0.000029277 10 1 -0.000112519 0.000366527 0.000161804 11 6 0.001540598 0.002745681 -0.003426578 12 1 0.000604121 -0.000419857 0.001963027 13 1 -0.000636884 -0.000844554 -0.000446556 14 6 0.003082219 0.002041541 0.001658023 15 1 -0.000395995 -0.001044290 -0.001472735 16 1 -0.000851634 -0.000525201 -0.000168013 17 8 -0.000330597 0.001109891 0.000656084 18 16 -0.003193423 -0.000479929 0.000727566 19 8 0.000613481 -0.000801951 0.000266947 ------------------------------------------------------------------- Cartesian Forces: Max 0.003426578 RMS 0.001138078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002548888 RMS 0.000544992 Search for a local minimum. Step number 20 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 DE= -4.11D-05 DEPred=-3.95D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.40D-01 DXNew= 4.2485D+00 1.3200D+00 Trust test= 1.04D+00 RLast= 4.40D-01 DXMaxT set to 2.53D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00025 0.00439 0.01329 0.01376 0.01609 Eigenvalues --- 0.02148 0.02154 0.02155 0.02156 0.02159 Eigenvalues --- 0.02197 0.03876 0.04358 0.05850 0.07065 Eigenvalues --- 0.07331 0.08611 0.10777 0.11303 0.12538 Eigenvalues --- 0.12808 0.14542 0.16000 0.16000 0.16015 Eigenvalues --- 0.16518 0.20456 0.22000 0.22204 0.22693 Eigenvalues --- 0.24349 0.24792 0.29310 0.30158 0.32996 Eigenvalues --- 0.33712 0.33726 0.33735 0.34081 0.35931 Eigenvalues --- 0.37130 0.37383 0.38761 0.42251 0.42646 Eigenvalues --- 0.44105 0.45834 0.46493 0.46976 0.50794 Eigenvalues --- 0.69824 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-4.13692615D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.94273 -4.60459 5.73664 -1.46172 -0.61306 Iteration 1 RMS(Cart)= 0.03725288 RMS(Int)= 0.00284367 Iteration 2 RMS(Cart)= 0.00185948 RMS(Int)= 0.00237758 Iteration 3 RMS(Cart)= 0.00000467 RMS(Int)= 0.00237758 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00237758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65376 0.00031 0.00022 0.00015 0.00066 2.65442 R2 2.63921 -0.00077 -0.00134 0.00057 -0.00131 2.63790 R3 2.05685 0.00004 -0.00038 0.00028 -0.00011 2.05675 R4 2.66005 0.00029 -0.00031 -0.00003 0.00052 2.66057 R5 2.81421 -0.00138 -0.00049 -0.00014 -0.00244 2.81177 R6 2.65194 0.00063 -0.00030 -0.00003 0.00021 2.65214 R7 2.83612 0.00111 -0.00089 0.00029 0.00115 2.83727 R8 2.63859 -0.00040 -0.00107 0.00053 -0.00083 2.63776 R9 2.05947 -0.00006 -0.00042 0.00017 -0.00025 2.05922 R10 2.64151 0.00057 0.00187 -0.00078 0.00025 2.64176 R11 2.05668 0.00000 -0.00010 0.00005 -0.00005 2.05663 R12 2.05715 0.00010 0.00018 -0.00002 0.00015 2.05731 R13 2.08314 0.00210 0.00153 -0.00069 0.00084 2.08398 R14 2.08138 0.00114 0.00191 -0.00034 0.00157 2.08296 R15 3.47567 -0.00255 -0.00687 0.00446 -0.00449 3.47118 R16 2.10885 -0.00176 -0.00297 0.00125 -0.00172 2.10713 R17 2.10190 -0.00055 -0.00064 -0.00007 -0.00071 2.10120 R18 2.70557 -0.00053 0.00341 -0.00106 0.00445 2.71002 R19 3.16630 0.00114 0.00223 0.00050 0.00324 3.16954 R20 2.76176 -0.00061 -0.00207 0.00085 -0.00122 2.76053 A1 2.10337 -0.00004 -0.00241 0.00089 -0.00074 2.10263 A2 2.09506 -0.00042 -0.00050 0.00025 -0.00064 2.09443 A3 2.08474 0.00046 0.00289 -0.00113 0.00137 2.08611 A4 2.08703 0.00006 0.00095 -0.00076 0.00019 2.08722 A5 2.08938 0.00000 0.00898 -0.00439 0.00130 2.09068 A6 2.10668 -0.00005 -0.01010 0.00522 -0.00152 2.10516 A7 2.08423 -0.00015 0.00163 -0.00001 0.00005 2.08428 A8 2.14924 0.00018 -0.01655 0.00378 -0.00594 2.14330 A9 2.04971 -0.00003 0.01486 -0.00376 0.00588 2.05558 A10 2.10629 -0.00011 -0.00233 0.00053 -0.00051 2.10578 A11 2.09404 -0.00018 -0.00026 0.00005 -0.00085 2.09319 A12 2.08285 0.00028 0.00259 -0.00059 0.00136 2.08421 A13 2.09195 0.00007 0.00074 -0.00028 0.00034 2.09230 A14 2.09132 0.00030 0.00149 -0.00054 0.00101 2.09233 A15 2.09989 -0.00037 -0.00224 0.00083 -0.00135 2.09854 A16 2.09340 0.00017 0.00141 -0.00037 0.00067 2.09407 A17 2.09030 0.00028 0.00104 -0.00046 0.00076 2.09106 A18 2.09944 -0.00045 -0.00245 0.00083 -0.00143 2.09801 A19 1.93577 -0.00038 0.00017 0.00114 0.00125 1.93702 A20 1.96164 0.00001 0.00146 -0.00281 -0.00215 1.95949 A21 1.90417 0.00074 -0.01032 0.01010 0.00127 1.90544 A22 1.85953 0.00012 -0.00396 0.00183 -0.00195 1.85758 A23 1.88618 -0.00014 0.00631 -0.00288 0.00348 1.88966 A24 1.91483 -0.00038 0.00699 -0.00783 -0.00179 1.91304 A25 1.93329 0.00043 -0.00145 0.00214 -0.00240 1.93089 A26 1.94902 -0.00039 0.00824 -0.00337 0.00257 1.95159 A27 2.03849 -0.00096 -0.01061 0.00085 0.00220 2.04069 A28 1.89733 0.00045 0.00328 -0.00152 0.00247 1.89980 A29 1.79779 -0.00027 0.01469 -0.00304 0.00890 1.80669 A30 1.83735 0.00084 -0.01359 0.00491 -0.01359 1.82376 A31 2.11536 0.00049 0.01392 -0.00477 0.02239 2.13775 A32 1.67463 0.00004 0.01465 -0.00081 0.02032 1.69495 A33 1.87462 0.00059 -0.00198 -0.00150 -0.00353 1.87109 A34 1.94849 0.00018 0.00147 -0.00214 -0.00176 1.94674 D1 -0.00164 0.00005 -0.00309 0.00243 -0.00066 -0.00230 D2 -3.12872 -0.00004 0.00539 -0.00301 0.00178 -3.12694 D3 3.13446 0.00006 -0.00488 0.00346 -0.00131 3.13315 D4 0.00737 -0.00003 0.00360 -0.00198 0.00113 0.00850 D5 0.00659 -0.00002 0.00130 -0.00074 0.00040 0.00699 D6 3.13786 0.00008 0.00128 -0.00074 0.00054 3.13840 D7 -3.12954 -0.00003 0.00311 -0.00177 0.00106 -3.12848 D8 0.00173 0.00007 0.00308 -0.00177 0.00120 0.00293 D9 -0.00920 -0.00003 0.00324 -0.00278 0.00069 -0.00851 D10 3.12749 -0.00007 -0.00019 -0.00042 -0.00122 3.12627 D11 3.11774 0.00006 -0.00494 0.00262 -0.00175 3.11599 D12 -0.02876 0.00002 -0.00837 0.00499 -0.00365 -0.03241 D13 -1.76008 0.00000 -0.06295 0.03901 -0.02370 -1.78379 D14 0.31950 -0.00010 -0.06689 0.04024 -0.02676 0.29275 D15 2.44742 -0.00006 -0.06429 0.03551 -0.02957 2.41785 D16 1.39619 -0.00008 -0.05459 0.03356 -0.02125 1.37493 D17 -2.80742 -0.00019 -0.05854 0.03479 -0.02431 -2.83172 D18 -0.67950 -0.00015 -0.05593 0.03007 -0.02712 -0.70662 D19 0.01530 -0.00001 -0.00166 0.00150 -0.00048 0.01481 D20 -3.12457 -0.00002 -0.00126 0.00160 0.00012 -3.12445 D21 -3.12167 0.00002 0.00193 -0.00075 0.00136 -3.12031 D22 0.02165 0.00001 0.00233 -0.00065 0.00196 0.02361 D23 -1.79126 0.00023 0.14130 -0.05407 0.08690 -1.70436 D24 2.37447 -0.00038 0.13242 -0.05131 0.08366 2.45813 D25 0.25889 -0.00046 0.15218 -0.05584 0.09831 0.35719 D26 1.34553 0.00019 0.13779 -0.05174 0.08501 1.43053 D27 -0.77194 -0.00042 0.12890 -0.04898 0.08177 -0.69017 D28 -2.88752 -0.00050 0.14866 -0.05351 0.09641 -2.79110 D29 -0.01043 0.00003 -0.00012 0.00019 0.00023 -0.01020 D30 3.13768 -0.00001 0.00008 0.00037 0.00056 3.13824 D31 3.12944 0.00005 -0.00053 0.00009 -0.00037 3.12907 D32 -0.00563 0.00000 -0.00032 0.00028 -0.00004 -0.00567 D33 -0.00058 -0.00002 0.00031 -0.00058 -0.00019 -0.00077 D34 -3.13180 -0.00012 0.00032 -0.00057 -0.00034 -3.13214 D35 3.13446 0.00003 0.00012 -0.00077 -0.00051 3.13395 D36 0.00324 -0.00008 0.00012 -0.00076 -0.00066 0.00258 D37 1.03459 -0.00021 -0.00207 -0.02051 -0.02108 1.01352 D38 -0.97102 -0.00057 -0.00897 -0.01749 -0.02630 -0.99732 D39 -1.07174 -0.00009 0.00007 -0.02608 -0.02544 -1.09718 D40 -3.07736 -0.00046 -0.00682 -0.02306 -0.03066 -3.10801 D41 -3.09263 0.00005 -0.00252 -0.02247 -0.02409 -3.11672 D42 1.18494 -0.00032 -0.00942 -0.01945 -0.02931 1.15563 D43 0.35588 0.00000 -0.22656 0.06579 -0.15970 0.19618 D44 2.47867 -0.00021 -0.22383 0.06676 -0.15484 2.32383 D45 -1.81748 0.00050 -0.21978 0.06569 -0.15371 -1.97119 D46 -0.92017 0.00016 0.14794 -0.02775 0.11751 -0.80267 D47 1.02419 0.00089 0.15326 -0.03037 0.12266 1.14686 Item Value Threshold Converged? Maximum Force 0.002549 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.180611 0.001800 NO RMS Displacement 0.037405 0.001200 NO Predicted change in Energy=-4.031909D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.011225 0.740083 0.013336 2 6 0 -2.609562 0.736062 0.104942 3 6 0 -1.906751 1.955339 0.064544 4 6 0 -2.618183 3.156780 -0.077186 5 6 0 -4.011549 3.153198 -0.160186 6 6 0 -4.708841 1.942423 -0.114330 7 1 0 -4.560779 -0.199097 0.035921 8 1 0 -2.081578 4.103959 -0.125528 9 1 0 -4.550791 4.092501 -0.266802 10 1 0 -5.795018 1.932764 -0.187471 11 6 0 -1.880149 -0.555536 0.221780 12 1 0 -1.562766 -0.737116 1.262188 13 1 0 -2.505109 -1.415933 -0.068228 14 6 0 -0.411646 2.036429 0.175641 15 1 0 -0.107810 2.276591 1.221267 16 1 0 0.012411 2.804741 -0.507151 17 8 0 0.327267 0.844110 -0.122629 18 16 0 -0.379772 -0.498937 -0.836404 19 8 0 -0.822331 -0.211785 -2.198628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404659 0.000000 3 C 2.430695 1.407910 0.000000 4 C 2.790912 2.427575 1.403454 0.000000 5 C 2.419346 2.806850 2.432189 1.395841 0.000000 6 C 1.395919 2.431123 2.807823 2.418036 1.397961 7 H 1.088383 2.164840 3.418520 3.879225 3.402645 8 H 3.880526 3.416814 2.164084 1.089692 2.151729 9 H 3.407098 3.895157 3.415874 2.155574 1.088320 10 H 2.155164 3.415367 3.896491 3.406268 2.161241 11 C 2.502710 1.487924 2.515934 3.796757 4.294586 12 H 3.120368 2.145986 2.966816 4.250912 4.811884 13 H 2.631243 2.161477 3.426534 4.574120 4.811941 14 C 3.829337 2.554758 1.501419 2.487552 3.784079 15 H 4.365386 3.142956 2.162730 2.960183 4.232733 16 H 4.552293 3.395414 2.175202 2.688648 4.053895 17 O 4.341868 2.947614 2.502139 3.745154 4.915142 18 S 3.929972 2.717227 3.027680 4.353294 5.194725 19 O 3.995983 3.065786 3.315772 4.367245 5.064530 6 7 8 9 10 6 C 0.000000 7 H 2.151884 0.000000 8 H 3.402187 4.968782 0.000000 9 H 2.161265 4.302274 2.473277 0.000000 10 H 1.088680 2.473476 4.302041 2.493764 0.000000 11 C 3.788702 2.710602 4.676760 5.382869 4.656750 12 H 4.355745 3.283485 5.062700 5.881437 5.209772 13 H 4.017103 2.391091 5.536413 5.879379 4.695902 14 C 4.307993 4.715125 2.674707 4.642812 5.396600 15 H 4.802601 5.230966 3.008138 5.025132 5.869164 16 H 4.815405 5.498367 2.493671 4.747516 5.881222 17 O 5.154487 5.000640 4.053290 5.862446 6.218661 18 S 5.022198 4.281550 4.958643 6.229218 5.971531 19 O 4.908143 4.355383 4.950666 6.013339 5.776804 11 12 13 14 15 11 C 0.000000 12 H 1.102793 0.000000 13 H 1.102253 1.766015 0.000000 14 C 2.979415 3.193465 4.044856 0.000000 15 H 3.487277 3.346790 4.587436 1.115046 0.000000 16 H 3.924868 4.261045 4.934030 1.111906 1.811306 17 O 2.636344 2.826698 3.623962 1.434079 2.011803 18 S 1.836870 2.420805 2.438859 2.730080 3.465766 19 O 2.663742 3.577914 2.969902 3.295495 4.289317 16 17 18 19 16 H 0.000000 17 O 2.022638 0.000000 18 S 3.343128 1.677246 0.000000 19 O 3.557712 2.597356 1.460811 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 -1.642252 -1.425184 0.264114 2 6 0 -0.521627 -0.596464 0.438725 3 6 0 -0.632697 0.784667 0.189017 4 6 0 -1.860617 1.310933 -0.241029 5 6 0 -2.971706 0.482132 -0.405163 6 6 0 -2.861882 -0.888239 -0.151554 7 1 0 -1.561883 -2.494969 0.447634 8 1 0 -1.951605 2.376102 -0.452135 9 1 0 -3.918696 0.904056 -0.736266 10 1 0 -3.722721 -1.540939 -0.286321 11 6 0 0.775809 -1.187675 0.864221 12 1 0 0.958680 -1.008266 1.936845 13 1 0 0.803736 -2.280313 0.721650 14 6 0 0.512302 1.738733 0.370654 15 1 0 0.445894 2.248348 1.360204 16 1 0 0.538359 2.510161 -0.429693 17 8 0 1.831793 1.177016 0.370820 18 16 0 2.136778 -0.406433 -0.090512 19 8 0 1.847682 -0.617599 -1.506775 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0077384 0.7758354 0.6504066 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1691124927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\end_pm6_min1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.010286 0.000200 -0.002076 Ang= 1.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773394434160E-01 A.U. after 16 cycles NFock= 15 Conv=0.98D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000735131 0.000652149 -0.000073455 2 6 0.000469200 -0.000633556 -0.000067701 3 6 0.000343566 -0.001451257 -0.000545960 4 6 -0.000412824 0.000522620 0.000261391 5 6 0.000711440 0.000763623 0.000026293 6 6 0.000037907 -0.001225025 -0.000133063 7 1 0.000257448 -0.000248063 0.000037671 8 1 0.000137795 -0.000043105 0.000041195 9 1 -0.000215165 -0.000063938 -0.000027619 10 1 -0.000148211 0.000278439 0.000137232 11 6 0.001437905 0.002406430 -0.002052732 12 1 0.000630871 -0.000330816 0.001713173 13 1 -0.000425463 -0.000876865 -0.000392294 14 6 0.002250546 0.000492531 0.000827622 15 1 -0.000214430 -0.000996297 -0.001436181 16 1 -0.000772402 -0.000340360 -0.000101562 17 8 -0.002101813 -0.000055658 0.001267686 18 16 -0.001653102 0.002034510 0.000203738 19 8 0.000401862 -0.000885363 0.000314567 ------------------------------------------------------------------- Cartesian Forces: Max 0.002406430 RMS 0.000917499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002011655 RMS 0.000502707 Search for a local minimum. Step number 21 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 DE= 5.56D-05 DEPred=-4.03D-05 R=-1.38D+00 Trust test=-1.38D+00 RLast= 3.99D-01 DXMaxT set to 1.26D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00024 0.00528 0.01305 0.01347 0.01579 Eigenvalues --- 0.02146 0.02155 0.02155 0.02157 0.02161 Eigenvalues --- 0.02193 0.04192 0.04575 0.05937 0.07109 Eigenvalues --- 0.07274 0.08967 0.10771 0.11418 0.12594 Eigenvalues --- 0.12730 0.15345 0.15998 0.16000 0.16026 Eigenvalues --- 0.16374 0.20848 0.22000 0.22403 0.22738 Eigenvalues --- 0.24389 0.24699 0.29298 0.30350 0.32783 Eigenvalues --- 0.33712 0.33725 0.33735 0.34023 0.35955 Eigenvalues --- 0.37059 0.37405 0.38867 0.42272 0.42424 Eigenvalues --- 0.43502 0.45352 0.46489 0.47385 0.50582 Eigenvalues --- 0.61667 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-4.13462065D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.25758 0.60823 0.00000 1.05918 -0.92500 Iteration 1 RMS(Cart)= 0.05634572 RMS(Int)= 0.00426057 Iteration 2 RMS(Cart)= 0.00444659 RMS(Int)= 0.00095955 Iteration 3 RMS(Cart)= 0.00003119 RMS(Int)= 0.00095916 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00095916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65442 0.00025 -0.00045 0.00024 -0.00032 2.65410 R2 2.63790 -0.00032 0.00119 -0.00020 0.00120 2.63911 R3 2.05675 0.00008 0.00008 0.00013 0.00021 2.05696 R4 2.66057 -0.00053 0.00001 -0.00042 -0.00065 2.65991 R5 2.81177 -0.00101 0.00269 -0.00102 0.00248 2.81425 R6 2.65214 0.00043 -0.00032 0.00076 0.00022 2.65237 R7 2.83727 -0.00020 -0.00071 0.00161 0.00021 2.83748 R8 2.63776 -0.00015 0.00075 -0.00010 0.00075 2.63851 R9 2.05922 0.00003 0.00018 0.00012 0.00030 2.05952 R10 2.64176 0.00079 -0.00045 -0.00029 -0.00042 2.64135 R11 2.05663 0.00005 0.00004 0.00003 0.00007 2.05670 R12 2.05731 0.00014 -0.00014 -0.00004 -0.00019 2.05712 R13 2.08398 0.00185 -0.00113 0.00043 -0.00069 2.08328 R14 2.08296 0.00103 -0.00158 0.00051 -0.00106 2.08189 R15 3.47118 -0.00197 0.00309 -0.00007 0.00390 3.47508 R16 2.10713 -0.00162 0.00180 0.00005 0.00185 2.10898 R17 2.10120 -0.00047 0.00062 0.00025 0.00087 2.10207 R18 2.71002 -0.00201 -0.00257 -0.00195 -0.00542 2.70459 R19 3.16954 -0.00117 -0.00189 0.00341 0.00116 3.17069 R20 2.76053 -0.00059 0.00127 0.00083 0.00209 2.76263 A1 2.10263 -0.00008 0.00058 0.00120 0.00150 2.10413 A2 2.09443 -0.00032 0.00081 -0.00059 0.00036 2.09478 A3 2.08611 0.00040 -0.00139 -0.00060 -0.00185 2.08426 A4 2.08722 0.00016 -0.00012 -0.00051 -0.00068 2.08654 A5 2.09068 0.00038 -0.00107 -0.00512 -0.00498 2.08570 A6 2.10516 -0.00054 0.00119 0.00573 0.00574 2.11090 A7 2.08428 0.00011 -0.00026 -0.00071 -0.00034 2.08394 A8 2.14330 0.00012 0.00503 0.00757 0.00991 2.15320 A9 2.05558 -0.00022 -0.00475 -0.00684 -0.00954 2.04604 A10 2.10578 -0.00013 0.00057 0.00104 0.00111 2.10688 A11 2.09319 -0.00008 0.00065 -0.00030 0.00059 2.09379 A12 2.08421 0.00022 -0.00121 -0.00074 -0.00170 2.08251 A13 2.09230 -0.00006 -0.00020 -0.00044 -0.00060 2.09170 A14 2.09233 0.00025 -0.00099 0.00003 -0.00098 2.09135 A15 2.09854 -0.00019 0.00119 0.00042 0.00158 2.10012 A16 2.09407 0.00001 -0.00057 -0.00057 -0.00098 2.09309 A17 2.09106 0.00027 -0.00078 0.00015 -0.00071 2.09035 A18 2.09801 -0.00028 0.00134 0.00044 0.00169 2.09970 A19 1.93702 -0.00009 -0.00087 -0.00179 -0.00264 1.93439 A20 1.95949 0.00010 0.00193 -0.00224 -0.00002 1.95947 A21 1.90544 0.00034 -0.00254 0.00815 0.00504 1.91048 A22 1.85758 0.00006 0.00157 0.00123 0.00274 1.86032 A23 1.88966 -0.00006 -0.00215 -0.00266 -0.00477 1.88489 A24 1.91304 -0.00037 0.00205 -0.00303 -0.00068 1.91236 A25 1.93089 0.00031 0.00109 0.00134 0.00386 1.93475 A26 1.95159 -0.00035 -0.00168 -0.00437 -0.00528 1.94630 A27 2.04069 -0.00046 0.00027 0.00198 -0.00265 2.03804 A28 1.89980 0.00039 -0.00266 0.00011 -0.00284 1.89696 A29 1.80669 -0.00040 -0.00648 -0.00610 -0.01148 1.79521 A30 1.82376 0.00056 0.00926 0.00712 0.01838 1.84214 A31 2.13775 0.00059 -0.01663 -0.00808 -0.02983 2.10792 A32 1.69495 -0.00032 -0.01383 -0.00335 -0.01999 1.67496 A33 1.87109 0.00063 0.00297 0.00213 0.00506 1.87615 A34 1.94674 0.00066 -0.00062 -0.00393 -0.00405 1.94269 D1 -0.00230 -0.00001 0.00027 0.00131 0.00161 -0.00069 D2 -3.12694 -0.00014 -0.00008 -0.00542 -0.00524 -3.13218 D3 3.13315 0.00005 0.00011 0.00280 0.00288 3.13602 D4 0.00850 -0.00009 -0.00024 -0.00393 -0.00398 0.00453 D5 0.00699 -0.00004 0.00003 -0.00129 -0.00121 0.00579 D6 3.13840 0.00009 -0.00143 0.00103 -0.00040 3.13800 D7 -3.12848 -0.00009 0.00019 -0.00278 -0.00247 -3.13095 D8 0.00293 0.00004 -0.00127 -0.00045 -0.00167 0.00126 D9 -0.00851 0.00006 -0.00062 -0.00023 -0.00098 -0.00949 D10 3.12627 -0.00014 0.00127 0.00245 0.00389 3.13017 D11 3.11599 0.00021 -0.00029 0.00645 0.00587 3.12186 D12 -0.03241 0.00000 0.00160 0.00913 0.01074 -0.02167 D13 -1.78379 -0.00002 0.01447 0.03783 0.05217 -1.73161 D14 0.29275 0.00006 0.01715 0.03669 0.05384 0.34658 D15 2.41785 -0.00011 0.01925 0.03704 0.05649 2.47434 D16 1.37493 -0.00016 0.01412 0.03109 0.04529 1.42022 D17 -2.83172 -0.00008 0.01681 0.02995 0.04695 -2.78477 D18 -0.70662 -0.00025 0.01891 0.03030 0.04961 -0.65701 D19 0.01481 -0.00008 0.00068 -0.00086 -0.00003 0.01478 D20 -3.12445 -0.00009 0.00032 -0.00059 -0.00018 -3.12463 D21 -3.12031 0.00011 -0.00119 -0.00346 -0.00468 -3.12499 D22 0.02361 0.00010 -0.00155 -0.00319 -0.00483 0.01878 D23 -1.70436 0.00048 -0.06275 -0.07212 -0.13477 -1.83913 D24 2.45813 0.00000 -0.05893 -0.07020 -0.13022 2.32791 D25 0.35719 -0.00013 -0.07025 -0.07776 -0.14877 0.20843 D26 1.43053 0.00028 -0.06085 -0.06946 -0.12997 1.30057 D27 -0.69017 -0.00020 -0.05704 -0.06754 -0.12541 -0.81558 D28 -2.79110 -0.00033 -0.06836 -0.07511 -0.14396 -2.93506 D29 -0.01020 0.00004 -0.00038 0.00089 0.00045 -0.00975 D30 3.13824 0.00001 -0.00009 -0.00018 -0.00032 3.13792 D31 3.12907 0.00005 -0.00002 0.00062 0.00060 3.12967 D32 -0.00567 0.00001 0.00027 -0.00045 -0.00017 -0.00584 D33 -0.00077 0.00002 0.00003 0.00019 0.00017 -0.00059 D34 -3.13214 -0.00011 0.00149 -0.00214 -0.00062 -3.13276 D35 3.13395 0.00006 -0.00027 0.00126 0.00094 3.13488 D36 0.00258 -0.00007 0.00119 -0.00107 0.00014 0.00272 D37 1.01352 0.00030 0.01881 -0.01111 0.00709 1.02061 D38 -0.99732 -0.00046 0.02419 -0.00612 0.01806 -0.97926 D39 -1.09718 0.00025 0.02265 -0.01218 0.01020 -1.08698 D40 -3.10801 -0.00052 0.02803 -0.00718 0.02117 -3.08685 D41 -3.11672 0.00040 0.02087 -0.01054 0.00995 -3.10678 D42 1.15563 -0.00036 0.02625 -0.00554 0.02091 1.17654 D43 0.19618 0.00031 0.11820 0.10023 0.21757 0.41375 D44 2.32383 0.00013 0.11497 0.09856 0.21240 2.53623 D45 -1.97119 0.00062 0.11298 0.09899 0.21161 -1.75958 D46 -0.80267 -0.00036 -0.08973 -0.05578 -0.14432 -0.94699 D47 1.14686 0.00038 -0.09320 -0.05614 -0.14918 0.99768 Item Value Threshold Converged? Maximum Force 0.002012 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.253157 0.001800 NO RMS Displacement 0.057959 0.001200 NO Predicted change in Energy=-9.152305D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.017680 0.740026 0.016728 2 6 0 -2.615340 0.729559 0.093725 3 6 0 -1.908962 1.946476 0.056521 4 6 0 -2.618086 3.151255 -0.068634 5 6 0 -4.012576 3.154057 -0.138451 6 6 0 -4.713641 1.945619 -0.095290 7 1 0 -4.571375 -0.196842 0.039565 8 1 0 -2.079554 4.097653 -0.114328 9 1 0 -4.547987 4.096985 -0.231946 10 1 0 -5.800424 1.938557 -0.157435 11 6 0 -1.896402 -0.570267 0.200550 12 1 0 -1.618216 -0.779625 1.246554 13 1 0 -2.514164 -1.417976 -0.136319 14 6 0 -0.412830 2.036069 0.146777 15 1 0 -0.096761 2.403187 1.152182 16 1 0 0.002549 2.717395 -0.628215 17 8 0 0.315650 0.811597 0.011336 18 16 0 -0.351810 -0.499766 -0.794910 19 8 0 -0.726572 -0.147382 -2.163334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404491 0.000000 3 C 2.429773 1.407566 0.000000 4 C 2.789297 2.427134 1.403571 0.000000 5 C 2.419019 2.807911 2.433404 1.396240 0.000000 6 C 1.396555 2.432570 2.808784 2.417772 1.397740 7 H 1.088495 2.165000 3.417973 3.877731 3.401833 8 H 3.879068 3.416784 2.164683 1.089850 2.151169 9 H 3.407674 3.896248 3.416482 2.155364 1.088356 10 H 2.155224 3.416068 3.897347 3.406729 2.161991 11 C 2.500095 1.489239 2.520893 3.800397 4.296941 12 H 3.095033 2.144972 2.988702 4.263951 4.808851 13 H 2.634569 2.162189 3.423886 4.570914 4.811313 14 C 3.832960 2.561412 1.501528 2.480564 3.780136 15 H 4.407829 3.203841 2.166363 2.899496 4.190841 16 H 4.526387 3.365417 2.171878 2.714608 4.068387 17 O 4.333923 2.933294 2.497777 3.753292 4.923727 18 S 3.954041 2.724790 3.022211 4.358146 5.213690 19 O 4.046177 3.070958 3.272620 4.341267 5.079121 6 7 8 9 10 6 C 0.000000 7 H 2.151410 0.000000 8 H 3.401474 4.967448 0.000000 9 H 2.162057 4.302466 2.471233 0.000000 10 H 1.088581 2.471700 4.302142 2.496591 0.000000 11 C 3.788673 2.705705 4.682112 5.385276 4.654432 12 H 4.336952 3.243085 5.084552 5.877996 5.181752 13 H 4.019099 2.398796 5.532769 5.878808 4.697474 14 C 4.308568 4.721322 2.663884 4.635766 5.397057 15 H 4.804283 5.293414 2.899437 4.959654 5.870498 16 H 4.808544 5.464383 2.550362 4.771548 5.873902 17 O 5.156660 4.990065 4.068287 5.874344 6.221325 18 S 5.049252 4.311942 4.958281 6.249396 6.003265 19 O 4.955217 4.431446 4.904009 6.028940 5.841125 11 12 13 14 15 11 C 0.000000 12 H 1.102426 0.000000 13 H 1.101690 1.767074 0.000000 14 C 2.999477 3.254319 4.052922 0.000000 15 H 3.603573 3.529025 4.701633 1.116026 0.000000 16 H 3.886076 4.286115 4.865912 1.112366 1.810636 17 O 2.615057 2.792416 3.605640 1.431208 2.001193 18 S 1.838933 2.418611 2.439801 2.705726 3.504761 19 O 2.671194 3.580795 2.986416 3.194136 4.230214 16 17 18 19 16 H 0.000000 17 O 2.034483 0.000000 18 S 3.240907 1.677858 0.000000 19 O 3.330939 2.595198 1.461918 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 -1.662856 -1.426205 0.236917 2 6 0 -0.527297 -0.616644 0.403387 3 6 0 -0.624123 0.769588 0.179275 4 6 0 -1.852861 1.319086 -0.218554 5 6 0 -2.978914 0.508722 -0.376030 6 6 0 -2.883449 -0.866879 -0.147365 7 1 0 -1.595419 -2.499817 0.403141 8 1 0 -1.934267 2.388905 -0.409952 9 1 0 -3.925359 0.950624 -0.681783 10 1 0 -3.754627 -1.506830 -0.275901 11 6 0 0.765362 -1.239488 0.802047 12 1 0 0.939664 -1.122451 1.884296 13 1 0 0.789029 -2.321255 0.594828 14 6 0 0.529925 1.715688 0.345570 15 1 0 0.420383 2.315508 1.280306 16 1 0 0.613722 2.412602 -0.517359 17 8 0 1.827491 1.130107 0.493132 18 16 0 2.144873 -0.411413 -0.088412 19 8 0 1.864282 -0.507344 -1.519940 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0342775 0.7712793 0.6486776 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2964727532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\end_pm6_min1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 -0.014654 0.001076 0.001958 Ang= -1.70 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) = -0.774646193283E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-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 -0.001267410 0.001017322 -0.000123506 2 6 0.000770321 -0.001273594 0.000120279 3 6 -0.000266436 -0.000965802 0.000047575 4 6 -0.001014814 0.000723658 0.000218638 5 6 0.000976781 0.000670619 -0.000029858 6 6 0.000390758 -0.001544407 -0.000094017 7 1 0.000351749 -0.000246278 0.000011351 8 1 0.000167563 -0.000156149 0.000077271 9 1 -0.000281394 -0.000169373 -0.000026858 10 1 -0.000106918 0.000372469 0.000141937 11 6 0.002057584 0.002707726 -0.003640256 12 1 0.000548879 -0.000449807 0.002010552 13 1 -0.000632557 -0.000882811 -0.000394502 14 6 0.002930804 0.001978301 0.001505524 15 1 -0.000465675 -0.001144571 -0.001436481 16 1 -0.000826962 -0.000556949 -0.000178415 17 8 -0.000664524 0.000860560 0.000636658 18 16 -0.003219034 -0.000030920 0.000736698 19 8 0.000551286 -0.000909996 0.000417414 ------------------------------------------------------------------- Cartesian Forces: Max 0.003640256 RMS 0.001153566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002877628 RMS 0.000549758 Search for a local minimum. Step number 22 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 DE= -1.25D-04 DEPred=-9.15D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 5.57D-01 DXNew= 2.1243D+00 1.6715D+00 Trust test= 1.37D+00 RLast= 5.57D-01 DXMaxT set to 1.67D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00006 0.00495 0.01322 0.01379 0.01575 Eigenvalues --- 0.02144 0.02154 0.02155 0.02156 0.02164 Eigenvalues --- 0.02194 0.04184 0.04720 0.05905 0.07162 Eigenvalues --- 0.07336 0.08654 0.10291 0.11205 0.12120 Eigenvalues --- 0.12595 0.15176 0.15673 0.16000 0.16001 Eigenvalues --- 0.16020 0.20815 0.21999 0.22075 0.22715 Eigenvalues --- 0.24172 0.24574 0.28398 0.30450 0.32807 Eigenvalues --- 0.33712 0.33724 0.33734 0.33976 0.35357 Eigenvalues --- 0.36106 0.37348 0.37701 0.39361 0.42452 Eigenvalues --- 0.42621 0.45520 0.46550 0.47119 0.49268 Eigenvalues --- 0.54473 Eigenvalue 1 is 5.64D-05 Eigenvector: D43 D45 D44 D25 D28 1 -0.36804 -0.36400 -0.36085 0.28820 0.27018 D23 D24 D26 D27 D47 1 0.26620 0.26195 0.24818 0.24394 0.21280 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-6.66081568D-05. DidBck=F Rises=F En-DIIS coefs: 0.92287 0.00000 0.00000 0.00000 0.07713 Iteration 1 RMS(Cart)= 0.11438382 RMS(Int)= 0.17311357 Iteration 2 RMS(Cart)= 0.09219346 RMS(Int)= 0.10507109 Iteration 3 RMS(Cart)= 0.07349252 RMS(Int)= 0.04570246 Iteration 4 RMS(Cart)= 0.04580703 RMS(Int)= 0.02139647 Iteration 5 RMS(Cart)= 0.00349968 RMS(Int)= 0.02121334 Iteration 6 RMS(Cart)= 0.00007698 RMS(Int)= 0.02121327 Iteration 7 RMS(Cart)= 0.00000338 RMS(Int)= 0.02121327 Iteration 8 RMS(Cart)= 0.00000010 RMS(Int)= 0.02121327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65410 0.00040 0.00006 0.00467 0.00196 2.65606 R2 2.63911 -0.00079 -0.00021 -0.00083 0.00453 2.64364 R3 2.05696 0.00003 -0.00002 0.00135 0.00133 2.05829 R4 2.65991 0.00009 -0.00001 -0.00573 -0.01160 2.64832 R5 2.81425 -0.00120 -0.00042 0.00732 0.02795 2.84220 R6 2.65237 0.00061 0.00001 0.00543 -0.00014 2.65222 R7 2.83748 0.00081 -0.00011 0.00909 -0.00905 2.82842 R8 2.63851 -0.00046 -0.00014 -0.00131 0.00137 2.63988 R9 2.05952 -0.00006 -0.00004 0.00089 0.00085 2.06037 R10 2.64135 0.00060 0.00026 0.00088 0.00958 2.65092 R11 2.05670 -0.00001 0.00000 0.00013 0.00012 2.05682 R12 2.05712 0.00010 0.00005 -0.00043 -0.00038 2.05674 R13 2.08328 0.00213 0.00043 0.00557 0.00600 2.08929 R14 2.08189 0.00115 0.00030 0.00579 0.00608 2.08798 R15 3.47508 -0.00288 -0.00065 -0.00339 0.01165 3.48673 R16 2.10898 -0.00180 -0.00058 -0.00090 -0.00148 2.10751 R17 2.10207 -0.00053 -0.00020 0.00212 0.00191 2.10398 R18 2.70459 -0.00067 0.00028 -0.02385 -0.04323 2.66136 R19 3.17069 0.00072 -0.00069 0.03192 0.02557 3.19626 R20 2.76263 -0.00075 -0.00038 0.00856 0.00818 2.77081 A1 2.10413 -0.00004 -0.00029 0.00857 0.00084 2.10497 A2 2.09478 -0.00042 -0.00018 -0.00427 -0.00074 2.09404 A3 2.08426 0.00046 0.00047 -0.00427 -0.00009 2.08417 A4 2.08654 0.00003 0.00014 -0.00629 -0.00735 2.07919 A5 2.08570 0.00007 0.00118 -0.03565 -0.00353 2.08217 A6 2.11090 -0.00010 -0.00133 0.04238 0.01013 2.12103 A7 2.08394 -0.00009 0.00015 -0.00052 0.01593 2.09986 A8 2.15320 0.00008 -0.00172 0.04497 -0.02611 2.12710 A9 2.04604 0.00001 0.00157 -0.04438 0.00943 2.05547 A10 2.10688 -0.00011 -0.00026 0.00541 -0.00784 2.09905 A11 2.09379 -0.00018 -0.00008 -0.00174 0.00467 2.09845 A12 2.08251 0.00029 0.00034 -0.00367 0.00315 2.08567 A13 2.09170 0.00005 0.00009 -0.00337 -0.00201 2.08968 A14 2.09135 0.00031 0.00024 0.00098 0.00059 2.09194 A15 2.10012 -0.00036 -0.00034 0.00241 0.00144 2.10156 A16 2.09309 0.00016 0.00017 -0.00373 0.00048 2.09357 A17 2.09035 0.00029 0.00022 0.00164 -0.00018 2.09018 A18 2.09970 -0.00045 -0.00039 0.00216 -0.00027 2.09943 A19 1.93439 -0.00043 0.00041 -0.02026 -0.02003 1.91436 A20 1.95947 0.00004 0.00034 -0.01579 -0.00607 1.95340 A21 1.91048 0.00077 -0.00117 0.06781 0.04977 1.96025 A22 1.86032 0.00009 -0.00042 0.00814 0.00558 1.86591 A23 1.88489 -0.00011 0.00053 -0.02373 -0.02001 1.86488 A24 1.91236 -0.00039 0.00036 -0.01899 -0.01177 1.90060 A25 1.93475 0.00036 -0.00023 0.02285 0.05817 1.99292 A26 1.94630 -0.00037 0.00066 -0.03376 -0.02125 1.92505 A27 2.03804 -0.00090 -0.00052 -0.02624 -0.12999 1.90805 A28 1.89696 0.00049 0.00070 -0.00014 -0.00497 1.89199 A29 1.79521 -0.00025 0.00141 -0.04447 -0.00427 1.79094 A30 1.84214 0.00077 -0.00197 0.08451 0.10989 1.95203 A31 2.10792 0.00058 0.00342 -0.13174 -0.22403 1.88389 A32 1.67496 -0.00006 0.00155 -0.04891 -0.10070 1.57426 A33 1.87615 0.00055 -0.00029 0.02383 0.00849 1.88464 A34 1.94269 0.00030 0.00157 -0.03933 -0.03045 1.91224 D1 -0.00069 0.00004 -0.00040 0.00832 0.00652 0.00583 D2 -3.13218 -0.00004 0.00060 -0.04194 -0.04569 3.10531 D3 3.13602 0.00005 -0.00048 0.01493 0.01452 -3.13264 D4 0.00453 -0.00004 0.00052 -0.03533 -0.03769 -0.03317 D5 0.00579 -0.00002 0.00019 -0.00699 -0.00723 -0.00144 D6 3.13800 0.00007 0.00035 0.00144 0.00232 3.14032 D7 -3.13095 -0.00002 0.00027 -0.01355 -0.01518 3.13705 D8 0.00126 0.00007 0.00043 -0.00512 -0.00563 -0.00437 D9 -0.00949 -0.00003 0.00040 -0.00265 0.00024 -0.00925 D10 3.13017 -0.00006 -0.00067 0.04279 0.04477 -3.10825 D11 3.12186 0.00006 -0.00058 0.04788 0.05357 -3.10776 D12 -0.02167 0.00002 -0.00165 0.09332 0.09810 0.07643 D13 -1.73161 -0.00001 -0.00849 0.34185 0.33286 -1.39876 D14 0.34658 -0.00016 -0.00852 0.32792 0.32263 0.66921 D15 2.47434 -0.00009 -0.00866 0.34079 0.33910 2.81344 D16 1.42022 -0.00009 -0.00750 0.29116 0.27946 1.69968 D17 -2.78477 -0.00025 -0.00752 0.27724 0.26923 -2.51554 D18 -0.65701 -0.00018 -0.00766 0.29011 0.28570 -0.37131 D19 0.01478 -0.00001 -0.00019 -0.00426 -0.00643 0.00835 D20 -3.12463 -0.00004 -0.00017 -0.00169 -0.00235 -3.12698 D21 -3.12499 0.00002 0.00084 -0.04703 -0.04913 3.10906 D22 0.01878 0.00000 0.00086 -0.04446 -0.04504 -0.02626 D23 -1.83913 0.00025 0.01897 -0.68618 -0.65444 -2.49357 D24 2.32791 -0.00038 0.01777 -0.67871 -0.67372 1.65419 D25 0.20843 -0.00043 0.02029 -0.74529 -0.70748 -0.49905 D26 1.30057 0.00021 0.01792 -0.64162 -0.61099 0.68958 D27 -0.81558 -0.00042 0.01672 -0.63415 -0.63027 -1.44584 D28 -2.93506 -0.00046 0.01924 -0.70073 -0.66402 2.68410 D29 -0.00975 0.00003 -0.00002 0.00567 0.00590 -0.00386 D30 3.13792 -0.00001 0.00003 0.00144 0.00223 3.14015 D31 3.12967 0.00005 -0.00004 0.00312 0.00184 3.13151 D32 -0.00584 0.00001 0.00001 -0.00111 -0.00183 -0.00767 D33 -0.00059 -0.00002 0.00002 -0.00001 0.00101 0.00042 D34 -3.13276 -0.00011 -0.00014 -0.00849 -0.00858 -3.14134 D35 3.13488 0.00003 -0.00003 0.00424 0.00471 3.13959 D36 0.00272 -0.00006 -0.00019 -0.00424 -0.00489 -0.00217 D37 1.02061 -0.00019 0.00084 -0.11219 -0.12797 0.89264 D38 -0.97926 -0.00064 -0.00140 -0.05659 -0.05985 -1.03912 D39 -1.08698 -0.00006 0.00071 -0.11316 -0.12026 -1.20724 D40 -3.08685 -0.00050 -0.00153 -0.05757 -0.05214 -3.13899 D41 -3.10678 0.00011 0.00072 -0.09965 -0.11008 3.06633 D42 1.17654 -0.00034 -0.00152 -0.04406 -0.04196 1.13458 D43 0.41375 0.00003 -0.02835 0.93677 0.86834 1.28209 D44 2.53623 -0.00022 -0.02791 0.91780 0.86744 -2.87952 D45 -1.75958 0.00051 -0.02732 0.93112 0.90448 -0.85510 D46 -0.94699 0.00007 0.01766 -0.51405 -0.44822 -1.39521 D47 0.99768 0.00073 0.01852 -0.52063 -0.48699 0.51069 Item Value Threshold Converged? Maximum Force 0.002878 0.000450 NO RMS Force 0.000550 0.000300 NO Maximum Displacement 1.153252 0.001800 NO RMS Displacement 0.297078 0.001200 NO Predicted change in Energy=-1.560009D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.046749 0.753549 0.017454 2 6 0 -2.641400 0.731133 0.016804 3 6 0 -1.939778 1.944279 0.014176 4 6 0 -2.633918 3.164033 0.001012 5 6 0 -4.030799 3.179258 0.000484 6 6 0 -4.739709 1.968783 0.008484 7 1 0 -4.605989 -0.181063 0.027931 8 1 0 -2.086716 4.106940 -0.014786 9 1 0 -4.562370 4.129002 -0.008400 10 1 0 -5.828091 1.970033 0.007907 11 6 0 -1.926332 -0.590795 0.074162 12 1 0 -1.904861 -0.957650 1.116905 13 1 0 -2.438217 -1.363131 -0.527747 14 6 0 -0.444437 1.992369 -0.029022 15 1 0 0.004369 2.808563 0.584308 16 1 0 -0.091870 2.107120 -1.078851 17 8 0 0.076787 0.831750 0.574867 18 16 0 -0.172361 -0.463312 -0.484160 19 8 0 -0.171741 0.025714 -1.866453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405527 0.000000 3 C 2.420160 1.401429 0.000000 4 C 2.794064 2.432963 1.403497 0.000000 5 C 2.425821 2.814962 2.428523 1.396964 0.000000 6 C 1.398953 2.436134 2.800044 2.421371 1.402807 7 H 1.089201 2.166064 3.409684 3.883228 3.409305 8 H 3.884328 3.421220 2.167841 1.090300 2.154132 9 H 3.414706 3.903366 3.413431 2.156427 1.088421 10 H 2.157106 3.419057 3.888403 3.410048 2.166227 11 C 2.511303 1.504030 2.535819 3.821618 4.318276 12 H 2.953757 2.145857 3.104581 4.331860 4.783306 13 H 2.713844 2.173422 3.388375 4.562138 4.842380 14 C 3.809657 2.533666 1.496738 2.483450 3.777772 15 H 4.577768 3.411432 2.202668 2.725280 4.094001 16 H 4.321470 3.097402 2.153135 2.957224 4.222511 17 O 4.161775 2.776706 2.370365 3.621709 4.765812 18 S 4.091851 2.788157 3.027969 4.410475 5.328296 19 O 4.369730 3.184885 3.216150 4.404406 5.321900 6 7 8 9 10 6 C 0.000000 7 H 2.154089 0.000000 8 H 3.407438 4.973483 0.000000 9 H 2.167551 4.310439 2.475761 0.000000 10 H 1.088382 2.474096 4.308686 2.502691 0.000000 11 C 3.804056 2.711195 4.701314 5.406662 4.667543 12 H 4.222437 3.014140 5.192675 5.848307 5.019257 13 H 4.084857 2.530868 5.505303 5.911452 4.784156 14 C 4.295501 4.695270 2.677441 4.639288 5.383827 15 H 4.852121 5.522935 2.533246 4.790612 5.920554 16 H 4.775337 5.180542 3.018430 5.021876 5.839868 17 O 4.981191 4.822169 3.969295 5.721350 6.040258 18 S 5.197928 4.472019 4.977175 6.370861 6.176616 19 O 5.306340 4.826386 4.873624 6.290227 6.268006 11 12 13 14 15 11 C 0.000000 12 H 1.105602 0.000000 13 H 1.104910 1.775885 0.000000 14 C 2.979831 3.485484 3.934878 0.000000 15 H 3.942522 4.255957 4.960435 1.115245 0.000000 16 H 3.460265 4.183431 4.225127 1.113379 1.807590 17 O 2.507354 2.724460 3.515466 1.408330 1.978161 18 S 1.845099 2.410257 2.438376 2.512279 3.446450 19 O 2.687873 3.587637 2.976229 2.705227 3.712343 16 17 18 19 16 H 0.000000 17 O 2.095184 0.000000 18 S 2.639556 1.691389 0.000000 19 O 2.226870 2.582925 1.466247 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 -1.747410 -1.435463 0.068457 2 6 0 -0.559924 -0.691985 0.180815 3 6 0 -0.619542 0.705635 0.096497 4 6 0 -1.848777 1.351135 -0.108723 5 6 0 -3.025196 0.606158 -0.220771 6 6 0 -2.973782 -0.792894 -0.132005 7 1 0 -1.718202 -2.521899 0.140318 8 1 0 -1.891799 2.437716 -0.187737 9 1 0 -3.975042 1.113672 -0.378509 10 1 0 -3.884712 -1.382250 -0.218275 11 6 0 0.735673 -1.409483 0.442981 12 1 0 0.816681 -1.650732 1.518896 13 1 0 0.795809 -2.366292 -0.106313 14 6 0 0.611032 1.554813 0.165830 15 1 0 0.473301 2.514777 0.716529 16 1 0 0.978186 1.787202 -0.859258 17 8 0 1.589024 0.896086 0.935898 18 16 0 2.205716 -0.380468 0.013457 19 8 0 2.121209 -0.042612 -1.410829 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2158541 0.7493007 0.6357294 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6389043693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\end_pm6_min1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997886 -0.063506 0.013610 0.002151 Ang= -7.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704813323288E-01 A.U. after 17 cycles NFock= 16 Conv=0.96D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001868661 0.001562181 0.000116105 2 6 0.000858183 -0.010352830 0.002014672 3 6 -0.005206029 0.010211681 -0.002251756 4 6 -0.004152032 -0.000128670 -0.000345667 5 6 -0.000383763 -0.002949154 -0.000064173 6 6 0.004020881 0.000035147 -0.000037135 7 1 0.000572723 0.000329458 -0.000254978 8 1 -0.000014837 -0.000938300 0.000320848 9 1 -0.000354872 -0.000716406 0.000055455 10 1 0.000307053 0.000441995 -0.000058462 11 6 -0.001302890 0.001062863 -0.007710806 12 1 -0.000440611 -0.000023540 0.000838093 13 1 -0.001183535 0.001321011 0.000396461 14 6 -0.000577879 0.023142647 0.006842101 15 1 -0.003039938 0.000258725 -0.001308245 16 1 0.002074879 0.001883784 -0.001492717 17 8 0.020593130 -0.004209971 -0.000338760 18 16 -0.012308039 -0.020581552 0.004270879 19 8 0.002406237 -0.000349071 -0.000991915 ------------------------------------------------------------------- Cartesian Forces: Max 0.023142647 RMS 0.005940708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022903858 RMS 0.004203039 Search for a local minimum. Step number 23 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 23 22 DE= 6.98D-03 DEPred=-1.56D-03 R=-4.48D+00 Trust test=-4.48D+00 RLast= 2.47D+00 DXMaxT set to 8.36D-01 ITU= -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.69068. Iteration 1 RMS(Cart)= 0.11033951 RMS(Int)= 0.09334340 Iteration 2 RMS(Cart)= 0.07641633 RMS(Int)= 0.02950427 Iteration 3 RMS(Cart)= 0.03515228 RMS(Int)= 0.00472036 Iteration 4 RMS(Cart)= 0.00128195 RMS(Int)= 0.00457067 Iteration 5 RMS(Cart)= 0.00000240 RMS(Int)= 0.00457067 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00457067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65606 -0.00089 -0.00135 0.00000 -0.00075 2.65532 R2 2.64364 -0.00350 -0.00313 0.00000 -0.00427 2.63937 R3 2.05829 -0.00058 -0.00092 0.00000 -0.00092 2.05737 R4 2.64832 0.01096 0.00801 0.00000 0.00959 2.65791 R5 2.84220 -0.00229 -0.01931 0.00000 -0.02304 2.81916 R6 2.65222 0.00009 0.00010 0.00000 0.00122 2.65345 R7 2.82842 0.01059 0.00625 0.00000 0.00970 2.83813 R8 2.63988 -0.00142 -0.00094 0.00000 -0.00156 2.63832 R9 2.06037 -0.00082 -0.00059 0.00000 -0.00059 2.05978 R10 2.65092 -0.00391 -0.00661 0.00000 -0.00837 2.64255 R11 2.05682 -0.00045 -0.00008 0.00000 -0.00008 2.05673 R12 2.05674 -0.00031 0.00026 0.00000 0.00026 2.05700 R13 2.08929 0.00079 -0.00415 0.00000 -0.00415 2.08514 R14 2.08798 -0.00059 -0.00420 0.00000 -0.00420 2.08377 R15 3.48673 -0.00277 -0.00805 0.00000 -0.01086 3.47587 R16 2.10751 -0.00175 0.00102 0.00000 0.00102 2.10853 R17 2.10398 0.00226 -0.00132 0.00000 -0.00132 2.10266 R18 2.66136 0.02290 0.02986 0.00000 0.03364 2.69499 R19 3.19626 0.01603 -0.01766 0.00000 -0.01740 3.17886 R20 2.77081 0.00082 -0.00565 0.00000 -0.00565 2.76516 A1 2.10497 0.00081 -0.00058 0.00000 0.00106 2.10603 A2 2.09404 -0.00074 0.00051 0.00000 -0.00030 2.09374 A3 2.08417 -0.00008 0.00006 0.00000 -0.00075 2.08341 A4 2.07919 -0.00173 0.00507 0.00000 0.00509 2.08429 A5 2.08217 -0.00569 0.00244 0.00000 -0.00443 2.07773 A6 2.12103 0.00737 -0.00700 0.00000 0.00012 2.12115 A7 2.09986 -0.00258 -0.01100 0.00000 -0.01427 2.08559 A8 2.12710 -0.00172 0.01803 0.00000 0.03243 2.15953 A9 2.05547 0.00430 -0.00651 0.00000 -0.01746 2.03802 A10 2.09905 0.00046 0.00541 0.00000 0.00809 2.10713 A11 2.09845 -0.00070 -0.00322 0.00000 -0.00456 2.09389 A12 2.08567 0.00024 -0.00218 0.00000 -0.00351 2.08215 A13 2.08968 0.00126 0.00139 0.00000 0.00113 2.09081 A14 2.09194 0.00005 -0.00041 0.00000 -0.00027 2.09167 A15 2.10156 -0.00131 -0.00099 0.00000 -0.00086 2.10070 A16 2.09357 0.00178 -0.00033 0.00000 -0.00112 2.09245 A17 2.09018 -0.00044 0.00012 0.00000 0.00052 2.09070 A18 2.09943 -0.00135 0.00018 0.00000 0.00058 2.10002 A19 1.91436 -0.00417 0.01383 0.00000 0.01383 1.92818 A20 1.95340 -0.00002 0.00419 0.00000 0.00236 1.95575 A21 1.96025 0.00457 -0.03437 0.00000 -0.03095 1.92930 A22 1.86591 0.00062 -0.00386 0.00000 -0.00345 1.86246 A23 1.86488 -0.00049 0.01382 0.00000 0.01391 1.87879 A24 1.90060 -0.00071 0.00813 0.00000 0.00602 1.90662 A25 1.99292 0.00237 -0.04017 0.00000 -0.04619 1.94672 A26 1.92505 -0.00138 0.01468 0.00000 0.00965 1.93471 A27 1.90805 -0.00483 0.08978 0.00000 0.11315 2.02120 A28 1.89199 -0.00083 0.00343 0.00000 0.00511 1.89710 A29 1.79094 0.00518 0.00295 0.00000 -0.00483 1.78611 A30 1.95203 -0.00007 -0.07590 0.00000 -0.08294 1.86909 A31 1.88389 0.00926 0.15473 0.00000 0.17817 2.06206 A32 1.57426 0.00167 0.06955 0.00000 0.08117 1.65543 A33 1.88464 -0.00087 -0.00587 0.00000 -0.00382 1.88082 A34 1.91224 -0.00335 0.02103 0.00000 0.01955 1.93179 D1 0.00583 -0.00010 -0.00450 0.00000 -0.00403 0.00181 D2 3.10531 -0.00127 0.03156 0.00000 0.03227 3.13758 D3 -3.13264 0.00006 -0.01003 0.00000 -0.00991 3.14063 D4 -0.03317 -0.00111 0.02603 0.00000 0.02638 -0.00679 D5 -0.00144 -0.00029 0.00499 0.00000 0.00492 0.00347 D6 3.14032 -0.00001 -0.00160 0.00000 -0.00178 3.13853 D7 3.13705 -0.00045 0.01048 0.00000 0.01077 -3.13536 D8 -0.00437 -0.00016 0.00389 0.00000 0.00407 -0.00030 D9 -0.00925 0.00052 -0.00016 0.00000 -0.00070 -0.00995 D10 -3.10825 0.00038 -0.03092 0.00000 -0.03219 -3.14044 D11 -3.10776 0.00205 -0.03700 0.00000 -0.03781 3.13761 D12 0.07643 0.00192 -0.06776 0.00000 -0.06930 0.00713 D13 -1.39876 0.00046 -0.22990 0.00000 -0.23001 -1.62877 D14 0.66921 -0.00150 -0.22283 0.00000 -0.22370 0.44551 D15 2.81344 0.00095 -0.23421 0.00000 -0.23673 2.57671 D16 1.69968 -0.00098 -0.19302 0.00000 -0.19280 1.50687 D17 -2.51554 -0.00294 -0.18595 0.00000 -0.18650 -2.70204 D18 -0.37131 -0.00048 -0.19732 0.00000 -0.19952 -0.57084 D19 0.00835 -0.00054 0.00444 0.00000 0.00468 0.01303 D20 -3.12698 -0.00033 0.00162 0.00000 0.00148 -3.12549 D21 3.10906 -0.00055 0.03393 0.00000 0.03522 -3.13891 D22 -0.02626 -0.00034 0.03111 0.00000 0.03202 0.00576 D23 -2.49357 -0.00026 0.45201 0.00000 0.44953 -2.04405 D24 1.65419 0.00018 0.46533 0.00000 0.46837 2.12256 D25 -0.49905 0.00443 0.48864 0.00000 0.48809 -0.01096 D26 0.68958 -0.00023 0.42200 0.00000 0.41880 1.10838 D27 -1.44584 0.00021 0.43531 0.00000 0.43764 -1.00821 D28 2.68410 0.00446 0.45863 0.00000 0.45736 3.14146 D29 -0.00386 0.00013 -0.00407 0.00000 -0.00393 -0.00778 D30 3.14015 0.00016 -0.00154 0.00000 -0.00165 3.13850 D31 3.13151 -0.00007 -0.00127 0.00000 -0.00075 3.13076 D32 -0.00767 -0.00005 0.00126 0.00000 0.00152 -0.00614 D33 0.00042 0.00026 -0.00070 0.00000 -0.00094 -0.00052 D34 -3.14134 -0.00003 0.00593 0.00000 0.00580 -3.13554 D35 3.13959 0.00024 -0.00325 0.00000 -0.00323 3.13636 D36 -0.00217 -0.00005 0.00338 0.00000 0.00351 0.00134 D37 0.89264 -0.00615 0.08839 0.00000 0.09186 0.98450 D38 -1.03912 -0.00308 0.04134 0.00000 0.04196 -0.99715 D39 -1.20724 -0.00339 0.08306 0.00000 0.08434 -1.12290 D40 -3.13899 -0.00032 0.03601 0.00000 0.03444 -3.10455 D41 3.06633 -0.00351 0.07603 0.00000 0.07797 -3.13889 D42 1.13458 -0.00044 0.02898 0.00000 0.02806 1.16264 D43 1.28209 -0.00953 -0.59974 0.00000 -0.59595 0.68613 D44 -2.87952 -0.00623 -0.59912 0.00000 -0.59614 2.80753 D45 -0.85510 -0.00436 -0.62470 0.00000 -0.62673 -1.48183 D46 -1.39521 0.00756 0.30957 0.00000 0.30166 -1.09354 D47 0.51069 0.00683 0.33635 0.00000 0.33408 0.84478 Item Value Threshold Converged? Maximum Force 0.022904 0.000450 NO RMS Force 0.004203 0.000300 NO Maximum Displacement 0.873138 0.001800 NO RMS Displacement 0.209128 0.001200 NO Predicted change in Energy=-6.951108D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.026136 0.742740 0.017307 2 6 0 -2.622123 0.726508 0.070978 3 6 0 -1.915638 1.942439 0.045591 4 6 0 -2.623657 3.151615 -0.045062 5 6 0 -4.018900 3.159388 -0.094458 6 6 0 -4.722042 1.951064 -0.062845 7 1 0 -4.581825 -0.193303 0.035495 8 1 0 -2.083391 4.097624 -0.080486 9 1 0 -4.553209 4.105194 -0.161756 10 1 0 -5.809675 1.946843 -0.106567 11 6 0 -1.915866 -0.584450 0.161346 12 1 0 -1.719216 -0.845112 1.215336 13 1 0 -2.514876 -1.407580 -0.262397 14 6 0 -0.417668 2.037858 0.096584 15 1 0 -0.072298 2.574489 1.011856 16 1 0 -0.023982 2.569165 -0.798279 17 8 0 0.280646 0.797809 0.188686 18 16 0 -0.295362 -0.505594 -0.705233 19 8 0 -0.548965 -0.110122 -2.091021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405132 0.000000 3 C 2.427814 1.406504 0.000000 4 C 2.788103 2.427882 1.404143 0.000000 5 C 2.419243 2.810207 2.433987 1.396138 0.000000 6 C 1.396695 2.434564 2.808511 2.417613 1.398376 7 H 1.088713 2.165119 3.416145 3.876775 3.402104 8 H 3.878024 3.417250 2.165378 1.089989 2.150971 9 H 3.408220 3.898561 3.417204 2.155481 1.088376 10 H 2.155509 3.417781 3.897011 3.406753 2.162704 11 C 2.497083 1.491836 2.529538 3.808117 4.301687 12 H 3.046052 2.143545 3.029410 4.287242 4.800014 13 H 2.643108 2.162631 3.417100 4.565668 4.811184 14 C 3.834666 2.565135 1.501872 2.475259 3.776665 15 H 4.469594 3.286623 2.175099 2.821274 4.140254 16 H 4.474176 3.301716 2.164085 2.768555 4.099158 17 O 4.310542 2.906029 2.480789 3.745666 4.913585 18 S 3.999885 2.744886 3.030164 4.385426 5.260217 19 O 4.154894 3.110012 3.262807 4.373697 5.168792 6 7 8 9 10 6 C 0.000000 7 H 2.151196 0.000000 8 H 3.401545 4.966657 0.000000 9 H 2.162998 4.303115 2.471167 0.000000 10 H 1.088520 2.471441 4.302526 2.498045 0.000000 11 C 3.788630 2.697438 4.691307 5.390059 4.651986 12 H 4.297594 3.164082 5.122735 5.868000 5.125846 13 H 4.023915 2.415675 5.525083 5.878402 4.704480 14 C 4.308200 4.724618 2.654924 4.630693 5.396600 15 H 4.812874 5.380500 2.749117 4.878421 5.878971 16 H 4.795276 5.394473 2.663190 4.824774 5.860033 17 O 5.140053 4.964815 4.068157 5.867517 6.204793 18 S 5.103266 4.361189 4.977647 6.299523 6.064693 19 O 5.077061 4.559928 4.909362 6.125759 5.987005 11 12 13 14 15 11 C 0.000000 12 H 1.103408 0.000000 13 H 1.102686 1.770068 0.000000 14 C 3.020810 3.355168 4.049469 0.000000 15 H 3.755130 3.800975 4.842188 1.115784 0.000000 16 H 3.800709 4.311119 4.722946 1.112679 1.810788 17 O 2.595390 2.784357 3.589173 1.426130 1.989665 18 S 1.839351 2.414792 2.436376 2.669648 3.533421 19 O 2.677044 3.583531 2.981958 3.068660 4.130641 16 17 18 19 16 H 0.000000 17 O 2.050512 0.000000 18 S 3.088113 1.682182 0.000000 19 O 3.020822 2.590301 1.463257 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 -1.691171 -1.431753 0.186702 2 6 0 -0.538519 -0.642553 0.338201 3 6 0 -0.625483 0.749458 0.156546 4 6 0 -1.859275 1.326363 -0.184853 5 6 0 -3.000717 0.535661 -0.330123 6 6 0 -2.916147 -0.847610 -0.143399 7 1 0 -1.633721 -2.510194 0.324402 8 1 0 -1.932260 2.402458 -0.342236 9 1 0 -3.950329 0.998341 -0.592279 10 1 0 -3.799476 -1.472911 -0.260037 11 6 0 0.749989 -1.303649 0.696359 12 1 0 0.895284 -1.298940 1.790149 13 1 0 0.776626 -2.358892 0.377505 14 6 0 0.543098 1.682954 0.293012 15 1 0 0.391838 2.409572 1.126152 16 1 0 0.708770 2.250525 -0.649576 17 8 0 1.785729 1.075460 0.640377 18 16 0 2.167302 -0.406444 -0.058266 19 8 0 1.951245 -0.366721 -1.504939 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0810195 0.7608628 0.6410156 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2644590333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\end_pm6_min1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999817 -0.018700 0.004137 0.000328 Ang= -2.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998969 0.044302 -0.009694 -0.001844 Ang= 5.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775506237474E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001473701 0.001125404 -0.000140670 2 6 0.001048960 -0.002311707 0.000461816 3 6 -0.001075517 0.000178112 0.000769804 4 6 -0.001562220 0.000586413 0.000064294 5 6 0.000887572 0.000194409 -0.000085550 6 6 0.000897201 -0.001393920 -0.000048402 7 1 0.000377457 -0.000146281 -0.000051071 8 1 0.000150955 -0.000284658 0.000140682 9 1 -0.000288535 -0.000260405 -0.000005945 10 1 -0.000030267 0.000377713 0.000096088 11 6 0.002360106 0.002551351 -0.004658691 12 1 0.000225439 -0.000427569 0.001792890 13 1 -0.000706723 -0.000463375 -0.000208513 14 6 0.002683343 0.004014872 0.001420417 15 1 -0.000880819 -0.001122993 -0.001094812 16 1 -0.000340196 -0.000513096 -0.000130464 17 8 0.002082710 0.000823853 -0.000044177 18 16 -0.005076760 -0.002214739 0.001316420 19 8 0.000720997 -0.000713387 0.000405883 ------------------------------------------------------------------- Cartesian Forces: Max 0.005076760 RMS 0.001477571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003551660 RMS 0.000746640 Search for a local minimum. Step number 24 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 22 24 ITU= 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00053 0.00539 0.01389 0.01431 0.01640 Eigenvalues --- 0.02144 0.02154 0.02155 0.02155 0.02166 Eigenvalues --- 0.02195 0.04228 0.04812 0.05813 0.07109 Eigenvalues --- 0.07359 0.07922 0.09923 0.11164 0.12020 Eigenvalues --- 0.12515 0.14987 0.15668 0.16001 0.16001 Eigenvalues --- 0.16018 0.20720 0.21957 0.22007 0.22721 Eigenvalues --- 0.23656 0.24593 0.28653 0.29949 0.32973 Eigenvalues --- 0.33713 0.33724 0.33731 0.34052 0.35512 Eigenvalues --- 0.36477 0.37389 0.37709 0.39493 0.42556 Eigenvalues --- 0.43432 0.45622 0.46567 0.47558 0.49582 Eigenvalues --- 0.56354 RFO step: Lambda=-3.31430780D-04 EMin= 5.25483563D-04 Quartic linear search produced a step of -0.26546. Iteration 1 RMS(Cart)= 0.02032899 RMS(Int)= 0.00054233 Iteration 2 RMS(Cart)= 0.00031311 RMS(Int)= 0.00045329 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00045329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65532 0.00032 -0.00032 0.00238 0.00211 2.65743 R2 2.63937 -0.00127 -0.00007 -0.00285 -0.00304 2.63633 R3 2.05737 -0.00007 -0.00011 0.00032 0.00021 2.05758 R4 2.65791 0.00105 0.00053 -0.00154 -0.00083 2.65707 R5 2.81916 -0.00174 -0.00130 -0.00423 -0.00596 2.81320 R6 2.65345 0.00056 -0.00029 0.00230 0.00213 2.65557 R7 2.83813 0.00219 -0.00017 0.00504 0.00529 2.84342 R8 2.63832 -0.00068 0.00005 -0.00193 -0.00193 2.63639 R9 2.05978 -0.00018 -0.00007 -0.00008 -0.00015 2.05963 R10 2.64255 -0.00004 -0.00032 0.00167 0.00118 2.64373 R11 2.05673 -0.00008 -0.00001 0.00001 0.00000 2.05673 R12 2.05700 0.00002 0.00003 0.00031 0.00034 2.05735 R13 2.08514 0.00185 -0.00049 0.00543 0.00494 2.09008 R14 2.08377 0.00081 -0.00050 0.00475 0.00425 2.08802 R15 3.47587 -0.00355 -0.00021 -0.00952 -0.01013 3.46574 R16 2.10853 -0.00171 0.00012 -0.00551 -0.00539 2.10314 R17 2.10266 -0.00026 -0.00016 -0.00080 -0.00096 2.10170 R18 2.69499 0.00186 0.00255 -0.00130 0.00168 2.69668 R19 3.17886 0.00261 -0.00217 0.00901 0.00690 3.18577 R20 2.76516 -0.00070 -0.00067 0.00016 -0.00051 2.76464 A1 2.10603 0.00003 -0.00050 0.00082 0.00047 2.10650 A2 2.09374 -0.00042 0.00028 -0.00323 -0.00302 2.09072 A3 2.08341 0.00039 0.00022 0.00241 0.00256 2.08597 A4 2.08429 -0.00009 0.00060 -0.00069 -0.00006 2.08423 A5 2.07773 -0.00062 0.00211 -0.00563 -0.00414 2.07359 A6 2.12115 0.00071 -0.00272 0.00627 0.00416 2.12531 A7 2.08559 -0.00047 -0.00044 -0.00027 -0.00106 2.08453 A8 2.15953 -0.00011 -0.00168 0.00415 0.00396 2.16349 A9 2.03802 0.00058 0.00213 -0.00393 -0.00291 2.03511 A10 2.10713 0.00001 -0.00007 0.00053 0.00073 2.10787 A11 2.09389 -0.00030 -0.00003 -0.00206 -0.00222 2.09167 A12 2.08215 0.00028 0.00010 0.00153 0.00149 2.08365 A13 2.09081 0.00019 0.00024 -0.00035 -0.00014 2.09067 A14 2.09167 0.00029 -0.00008 0.00260 0.00253 2.09419 A15 2.10070 -0.00049 -0.00015 -0.00224 -0.00239 2.09831 A16 2.09245 0.00032 0.00017 0.00001 0.00010 2.09255 A17 2.09070 0.00022 -0.00009 0.00262 0.00256 2.09326 A18 2.10002 -0.00055 -0.00008 -0.00260 -0.00264 2.09737 A19 1.92818 -0.00074 0.00165 -0.00346 -0.00183 1.92635 A20 1.95575 -0.00013 0.00099 -0.00514 -0.00426 1.95150 A21 1.92930 0.00107 -0.00500 0.01714 0.01234 1.94165 A22 1.86246 0.00010 -0.00057 -0.00038 -0.00093 1.86152 A23 1.87879 -0.00016 0.00162 -0.00305 -0.00143 1.87736 A24 1.90662 -0.00018 0.00152 -0.00578 -0.00438 1.90224 A25 1.94672 0.00028 -0.00318 0.00304 -0.00080 1.94592 A26 1.93471 -0.00003 0.00308 -0.00628 -0.00369 1.93102 A27 2.02120 -0.00150 0.00447 -0.00630 0.00062 2.02182 A28 1.89710 0.00041 -0.00004 0.00573 0.00583 1.90294 A29 1.78611 0.00019 0.00242 -0.00365 -0.00197 1.78414 A30 1.86909 0.00076 -0.00715 0.00867 0.00069 1.86978 A31 2.06206 0.00045 0.01217 -0.00576 0.00866 2.07073 A32 1.65543 0.00046 0.00519 0.01007 0.01620 1.67163 A33 1.88082 0.00048 -0.00124 0.00639 0.00533 1.88615 A34 1.93179 -0.00024 0.00289 -0.00618 -0.00354 1.92825 D1 0.00181 0.00005 -0.00066 -0.00058 -0.00122 0.00059 D2 3.13758 0.00006 0.00356 -0.01024 -0.00668 3.13090 D3 3.14063 0.00000 -0.00122 0.00105 -0.00017 3.14046 D4 -0.00679 0.00001 0.00300 -0.00861 -0.00562 -0.01241 D5 0.00347 0.00000 0.00061 -0.00132 -0.00072 0.00276 D6 3.13853 0.00003 -0.00014 0.00315 0.00300 3.14154 D7 -3.13536 0.00005 0.00117 -0.00292 -0.00176 -3.13712 D8 -0.00030 0.00008 0.00042 0.00154 0.00196 0.00166 D9 -0.00995 -0.00006 0.00012 0.00323 0.00334 -0.00661 D10 -3.14044 0.00010 -0.00334 0.00833 0.00490 -3.13554 D11 3.13761 -0.00007 -0.00418 0.01318 0.00899 -3.13658 D12 0.00713 0.00010 -0.00764 0.01828 0.01055 0.01768 D13 -1.62877 0.00003 -0.02730 0.05497 0.02767 -1.60110 D14 0.44551 -0.00043 -0.02626 0.04883 0.02254 0.46804 D15 2.57671 0.00001 -0.02717 0.05006 0.02273 2.59944 D16 1.50687 0.00003 -0.02300 0.04507 0.02206 1.52894 D17 -2.70204 -0.00042 -0.02196 0.03894 0.01693 -2.68511 D18 -0.57084 0.00002 -0.02288 0.04017 0.01713 -0.55371 D19 0.01303 0.00004 0.00046 -0.00404 -0.00358 0.00945 D20 -3.12549 0.00000 0.00023 -0.00290 -0.00269 -3.12818 D21 -3.13891 -0.00012 0.00369 -0.00874 -0.00498 3.13929 D22 0.00576 -0.00016 0.00346 -0.00760 -0.00409 0.00167 D23 -2.04405 -0.00002 0.05440 -0.06808 -0.01389 -2.05793 D24 2.12256 -0.00071 0.05451 -0.07311 -0.01822 2.10434 D25 -0.01096 -0.00058 0.05824 -0.07490 -0.01662 -0.02759 D26 1.10838 0.00015 0.05102 -0.06313 -0.01238 1.09600 D27 -1.00821 -0.00054 0.05114 -0.06815 -0.01671 -1.02491 D28 3.14146 -0.00042 0.05486 -0.06994 -0.01511 3.12635 D29 -0.00778 0.00001 -0.00052 0.00215 0.00164 -0.00614 D30 3.13850 -0.00002 -0.00015 0.00131 0.00115 3.13965 D31 3.13076 0.00004 -0.00029 0.00101 0.00075 3.13151 D32 -0.00614 0.00001 0.00008 0.00017 0.00026 -0.00588 D33 -0.00052 -0.00003 -0.00002 0.00054 0.00052 0.00000 D34 -3.13554 -0.00006 0.00074 -0.00397 -0.00323 -3.13878 D35 3.13636 0.00000 -0.00039 0.00140 0.00102 3.13738 D36 0.00134 -0.00003 0.00037 -0.00311 -0.00273 -0.00139 D37 0.98450 -0.00067 0.00959 -0.04525 -0.03540 0.94910 D38 -0.99715 -0.00070 0.00475 -0.04398 -0.03925 -1.03640 D39 -1.12290 -0.00031 0.00954 -0.04928 -0.03962 -1.16252 D40 -3.10455 -0.00034 0.00470 -0.04802 -0.04348 3.13516 D41 -3.13889 -0.00024 0.00852 -0.04419 -0.03550 3.10879 D42 1.16264 -0.00028 0.00369 -0.04293 -0.03936 1.12329 D43 0.68613 -0.00056 -0.07231 0.05901 -0.01287 0.67326 D44 2.80753 -0.00091 -0.07202 0.05673 -0.01491 2.79262 D45 -1.48183 -0.00008 -0.07373 0.06479 -0.00901 -1.49084 D46 -1.09354 0.00056 0.03890 -0.00342 0.03479 -1.05875 D47 0.84478 0.00123 0.04059 0.00653 0.04688 0.89166 Item Value Threshold Converged? Maximum Force 0.003552 0.000450 NO RMS Force 0.000747 0.000300 NO Maximum Displacement 0.107128 0.001800 NO RMS Displacement 0.020332 0.001200 NO Predicted change in Energy=-1.862383D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.026937 0.745123 0.013691 2 6 0 -2.621683 0.729653 0.064278 3 6 0 -1.916435 1.945875 0.043246 4 6 0 -2.627637 3.155292 -0.036030 5 6 0 -4.021963 3.161661 -0.082555 6 6 0 -4.723706 1.951648 -0.057566 7 1 0 -4.579123 -0.193178 0.028561 8 1 0 -2.087254 4.101348 -0.065434 9 1 0 -4.559972 4.105890 -0.142047 10 1 0 -5.811717 1.949224 -0.096229 11 6 0 -1.921457 -0.581025 0.153634 12 1 0 -1.749339 -0.854257 1.211465 13 1 0 -2.519216 -1.397013 -0.291028 14 6 0 -0.415829 2.048145 0.085193 15 1 0 -0.069329 2.591062 0.992825 16 1 0 -0.033139 2.571353 -0.818539 17 8 0 0.289356 0.811576 0.185178 18 16 0 -0.286537 -0.518990 -0.675044 19 8 0 -0.502266 -0.166811 -2.078524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406249 0.000000 3 C 2.428353 1.406063 0.000000 4 C 2.787370 2.427719 1.405270 0.000000 5 C 2.418459 2.810162 2.434587 1.395117 0.000000 6 C 1.395086 2.434464 2.809086 2.417174 1.399000 7 H 1.088825 2.164363 3.415505 3.876174 3.402605 8 H 3.877225 3.416250 2.164961 1.089908 2.150907 9 H 3.406337 3.898526 3.418813 2.156106 1.088375 10 H 2.155779 3.418982 3.897780 3.405377 2.161807 11 C 2.492248 1.488684 2.529315 3.807195 4.298327 12 H 3.029874 2.141447 3.038651 4.290005 4.792381 13 H 2.637199 2.158576 3.413207 4.560730 4.804500 14 C 3.839672 2.569951 1.504672 2.476402 3.777865 15 H 4.475361 3.292651 2.174803 2.814576 4.135861 16 H 4.469691 3.297238 2.163492 2.772133 4.098885 17 O 4.320209 2.914700 2.484410 3.748438 4.917526 18 S 4.007858 2.749293 3.041063 4.403343 5.277465 19 O 4.199082 3.144388 3.311379 4.441324 5.239360 6 7 8 9 10 6 C 0.000000 7 H 2.151418 0.000000 8 H 3.401786 4.966004 0.000000 9 H 2.162107 4.302494 2.473908 0.000000 10 H 1.088701 2.474822 4.301652 2.494028 0.000000 11 C 3.783073 2.688729 4.690426 5.386684 4.647442 12 H 4.281402 3.137510 5.128614 5.859583 5.106123 13 H 4.015944 2.407192 5.519914 5.871015 4.698490 14 C 4.311322 4.728611 2.651791 4.632481 5.399844 15 H 4.814083 5.387025 2.733660 4.873244 5.879882 16 H 4.792132 5.387595 2.669727 4.827490 5.856683 17 O 5.146793 4.973545 4.066163 5.871589 6.212611 18 S 5.116033 4.362053 4.996171 6.319481 6.079039 19 O 5.137382 4.589256 4.978143 6.202491 6.049576 11 12 13 14 15 11 C 0.000000 12 H 1.106023 0.000000 13 H 1.104933 1.773353 0.000000 14 C 3.030534 3.386838 4.053997 0.000000 15 H 3.767858 3.839331 4.853346 1.112932 0.000000 16 H 3.801099 4.336020 4.712407 1.112174 1.811833 17 O 2.613049 2.825694 3.604541 1.427019 1.986837 18 S 1.833989 2.410624 2.429660 2.680458 3.535730 19 O 2.677350 3.584941 2.962537 3.097608 4.150480 16 17 18 19 16 H 0.000000 17 O 2.051406 0.000000 18 S 3.104033 1.685835 0.000000 19 O 3.050441 2.590029 1.462985 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 -1.694441 -1.435095 0.177406 2 6 0 -0.542763 -0.641779 0.325135 3 6 0 -0.635209 0.749850 0.146706 4 6 0 -1.875012 1.322844 -0.183975 5 6 0 -3.013320 0.528744 -0.325429 6 6 0 -2.922040 -0.855425 -0.143921 7 1 0 -1.629545 -2.513470 0.313179 8 1 0 -1.951663 2.399351 -0.336151 9 1 0 -3.967511 0.986169 -0.580070 10 1 0 -3.805827 -1.481340 -0.255370 11 6 0 0.742570 -1.302591 0.682101 12 1 0 0.874290 -1.320613 1.780105 13 1 0 0.772153 -2.353547 0.342261 14 6 0 0.530697 1.692651 0.272507 15 1 0 0.376268 2.424432 1.096682 16 1 0 0.691582 2.246253 -0.678583 17 8 0 1.777459 1.096175 0.627731 18 16 0 2.172803 -0.403887 -0.032237 19 8 0 2.014105 -0.381205 -1.486412 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0860122 0.7556506 0.6347011 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8534855249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\end_pm6_min1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002216 0.002387 -0.001390 Ang= 0.41 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) = -0.778092925469E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000974716 0.000543135 -0.000082346 2 6 0.000654082 -0.000198174 0.000449810 3 6 -0.000108172 0.000374898 0.000692490 4 6 -0.000850549 0.000233673 -0.000109960 5 6 0.000600728 0.000195059 -0.000064218 6 6 0.000331015 -0.000709773 0.000086648 7 1 0.000167490 -0.000027990 -0.000072835 8 1 0.000077199 -0.000146043 0.000128593 9 1 -0.000118479 -0.000132501 0.000010180 10 1 0.000002670 0.000173402 -0.000031830 11 6 0.002520533 0.000537235 -0.003265736 12 1 -0.000012743 -0.000277814 0.000889781 13 1 -0.000313523 -0.000239422 0.000153754 14 6 0.000632483 0.001606357 0.000307237 15 1 -0.000460739 -0.000277766 -0.000260888 16 1 -0.000095432 -0.000472480 -0.000105924 17 8 0.000155155 -0.000264783 -0.000402089 18 16 -0.002206388 -0.000410506 0.001049442 19 8 -0.000000615 -0.000506507 0.000627891 ------------------------------------------------------------------- Cartesian Forces: Max 0.003265736 RMS 0.000767582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002616479 RMS 0.000376030 Search for a local minimum. Step number 25 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 DE= -2.59D-04 DEPred=-1.86D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 1.4056D+00 4.1043D-01 Trust test= 1.39D+00 RLast= 1.37D-01 DXMaxT set to 8.36D-01 ITU= 1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00049 0.00462 0.01269 0.01408 0.01564 Eigenvalues --- 0.02145 0.02152 0.02155 0.02155 0.02161 Eigenvalues --- 0.02200 0.04184 0.04839 0.05539 0.06935 Eigenvalues --- 0.07325 0.08120 0.10326 0.11264 0.12023 Eigenvalues --- 0.12520 0.15049 0.15492 0.16000 0.16001 Eigenvalues --- 0.16015 0.20645 0.21997 0.22062 0.22718 Eigenvalues --- 0.23583 0.24590 0.27590 0.30441 0.32717 Eigenvalues --- 0.33713 0.33720 0.33730 0.34056 0.34405 Eigenvalues --- 0.36417 0.37349 0.37858 0.39429 0.42458 Eigenvalues --- 0.42862 0.45664 0.46559 0.46836 0.49835 Eigenvalues --- 0.55878 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 RFO step: Lambda=-3.54014700D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.67517 -0.67517 Iteration 1 RMS(Cart)= 0.07805546 RMS(Int)= 0.00365106 Iteration 2 RMS(Cart)= 0.00445091 RMS(Int)= 0.00083602 Iteration 3 RMS(Cart)= 0.00000901 RMS(Int)= 0.00083600 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65743 0.00047 0.00143 0.00318 0.00443 2.66186 R2 2.63633 -0.00055 -0.00205 -0.00120 -0.00302 2.63331 R3 2.05758 -0.00006 0.00014 0.00030 0.00044 2.05802 R4 2.65707 0.00023 -0.00056 -0.00243 -0.00371 2.65337 R5 2.81320 0.00018 -0.00402 0.00441 0.00059 2.81379 R6 2.65557 0.00020 0.00144 0.00125 0.00247 2.65804 R7 2.84342 0.00021 0.00357 -0.00042 0.00264 2.84606 R8 2.63639 -0.00047 -0.00130 -0.00147 -0.00260 2.63379 R9 2.05963 -0.00009 -0.00010 -0.00001 -0.00012 2.05951 R10 2.64373 0.00009 0.00080 0.00141 0.00261 2.64634 R11 2.05673 -0.00006 0.00000 -0.00003 -0.00003 2.05670 R12 2.05735 0.00000 0.00023 0.00010 0.00033 2.05767 R13 2.09008 0.00092 0.00334 0.00230 0.00563 2.09571 R14 2.08802 0.00028 0.00287 0.00224 0.00511 2.09313 R15 3.46574 -0.00262 -0.00684 -0.00560 -0.01217 3.45357 R16 2.10314 -0.00049 -0.00364 -0.00168 -0.00532 2.09781 R17 2.10170 -0.00017 -0.00065 -0.00022 -0.00086 2.10084 R18 2.69668 0.00084 0.00113 -0.00304 -0.00218 2.69450 R19 3.18577 0.00038 0.00466 0.00422 0.00936 3.19513 R20 2.76464 -0.00072 -0.00035 0.00171 0.00137 2.76601 A1 2.10650 -0.00001 0.00032 0.00147 0.00132 2.10782 A2 2.09072 -0.00015 -0.00204 -0.00159 -0.00339 2.08732 A3 2.08597 0.00016 0.00173 0.00011 0.00207 2.08805 A4 2.08423 -0.00019 -0.00004 -0.00283 -0.00261 2.08162 A5 2.07359 -0.00013 -0.00280 -0.00755 -0.00845 2.06515 A6 2.12531 0.00031 0.00281 0.01029 0.01087 2.13618 A7 2.08453 -0.00003 -0.00072 0.00215 0.00201 2.08653 A8 2.16349 -0.00042 0.00267 -0.00073 -0.00105 2.16244 A9 2.03511 0.00044 -0.00196 -0.00159 -0.00127 2.03384 A10 2.10787 0.00000 0.00049 0.00006 -0.00002 2.10785 A11 2.09167 -0.00015 -0.00150 -0.00119 -0.00240 2.08926 A12 2.08365 0.00015 0.00101 0.00113 0.00242 2.08606 A13 2.09067 0.00007 -0.00009 -0.00078 -0.00080 2.08987 A14 2.09419 0.00014 0.00171 0.00145 0.00312 2.09732 A15 2.09831 -0.00021 -0.00161 -0.00067 -0.00232 2.09599 A16 2.09255 0.00014 0.00007 -0.00006 0.00012 2.09267 A17 2.09326 0.00011 0.00173 0.00119 0.00286 2.09612 A18 2.09737 -0.00025 -0.00179 -0.00113 -0.00298 2.09440 A19 1.92635 -0.00053 -0.00124 -0.00651 -0.00736 1.91898 A20 1.95150 0.00004 -0.00287 -0.00534 -0.00769 1.94381 A21 1.94165 0.00063 0.00833 0.02469 0.03122 1.97287 A22 1.86152 -0.00006 -0.00063 -0.00183 -0.00276 1.85877 A23 1.87736 -0.00003 -0.00096 -0.00505 -0.00602 1.87134 A24 1.90224 -0.00008 -0.00296 -0.00716 -0.00908 1.89317 A25 1.94592 -0.00009 -0.00054 0.00577 0.00625 1.95218 A26 1.93102 0.00007 -0.00249 -0.00584 -0.00768 1.92334 A27 2.02182 -0.00051 0.00042 -0.01255 -0.01579 2.00603 A28 1.90294 0.00027 0.00394 0.00352 0.00723 1.91016 A29 1.78414 0.00021 -0.00133 -0.00066 -0.00064 1.78350 A30 1.86978 0.00010 0.00047 0.01111 0.01246 1.88224 A31 2.07073 0.00061 0.00585 -0.01714 -0.01427 2.05645 A32 1.67163 -0.00003 0.01094 -0.00092 0.00768 1.67931 A33 1.88615 -0.00022 0.00360 -0.00370 -0.00029 1.88587 A34 1.92825 0.00006 -0.00239 -0.00773 -0.00960 1.91864 D1 0.00059 0.00003 -0.00082 -0.00081 -0.00185 -0.00126 D2 3.13090 0.00006 -0.00451 -0.00879 -0.01346 3.11744 D3 3.14046 -0.00004 -0.00011 -0.00133 -0.00153 3.13894 D4 -0.01241 0.00000 -0.00379 -0.00930 -0.01314 -0.02555 D5 0.00276 0.00000 -0.00048 -0.00104 -0.00148 0.00128 D6 3.14154 -0.00003 0.00203 -0.00122 0.00089 -3.14076 D7 -3.13712 0.00007 -0.00119 -0.00053 -0.00180 -3.13892 D8 0.00166 0.00003 0.00132 -0.00071 0.00057 0.00222 D9 -0.00661 -0.00005 0.00226 0.00255 0.00505 -0.00156 D10 -3.13554 0.00007 0.00331 0.01892 0.02272 -3.11281 D11 -3.13658 -0.00008 0.00607 0.01089 0.01729 -3.11929 D12 0.01768 0.00004 0.00712 0.02726 0.03496 0.05264 D13 -1.60110 0.00001 0.01868 0.08692 0.10567 -1.49543 D14 0.46804 -0.00039 0.01522 0.07692 0.09265 0.56069 D15 2.59944 -0.00001 0.01535 0.08159 0.09786 2.69731 D16 1.52894 0.00004 0.01490 0.07866 0.09358 1.62252 D17 -2.68511 -0.00035 0.01143 0.06866 0.08056 -2.60455 D18 -0.55371 0.00002 0.01156 0.07333 0.08577 -0.46794 D19 0.00945 0.00004 -0.00242 -0.00248 -0.00502 0.00443 D20 -3.12818 -0.00001 -0.00181 -0.00278 -0.00460 -3.13278 D21 3.13929 -0.00008 -0.00336 -0.01766 -0.02142 3.11787 D22 0.00167 -0.00013 -0.00276 -0.01797 -0.02099 -0.01933 D23 -2.05793 -0.00010 -0.00938 -0.14164 -0.15063 -2.20856 D24 2.10434 -0.00043 -0.01230 -0.14602 -0.15877 1.94557 D25 -0.02759 -0.00024 -0.01122 -0.14678 -0.15760 -0.18518 D26 1.09600 0.00001 -0.00836 -0.12571 -0.13347 0.96253 D27 -1.02491 -0.00032 -0.01128 -0.13009 -0.14161 -1.16652 D28 3.12635 -0.00012 -0.01020 -0.13085 -0.14044 2.98591 D29 -0.00614 -0.00001 0.00111 0.00065 0.00171 -0.00443 D30 3.13965 -0.00002 0.00078 0.00091 0.00174 3.14139 D31 3.13151 0.00004 0.00050 0.00095 0.00127 3.13278 D32 -0.00588 0.00003 0.00018 0.00121 0.00130 -0.00458 D33 0.00000 -0.00001 0.00035 0.00113 0.00156 0.00156 D34 -3.13878 0.00002 -0.00218 0.00131 -0.00081 -3.13959 D35 3.13738 0.00000 0.00069 0.00087 0.00155 3.13893 D36 -0.00139 0.00003 -0.00184 0.00105 -0.00082 -0.00222 D37 0.94910 -0.00053 -0.02390 -0.06514 -0.08938 0.85972 D38 -1.03640 -0.00052 -0.02650 -0.05546 -0.08199 -1.11839 D39 -1.16252 -0.00024 -0.02675 -0.06875 -0.09535 -1.25788 D40 3.13516 -0.00023 -0.02935 -0.05908 -0.08796 3.04719 D41 3.10879 -0.00011 -0.02397 -0.06026 -0.08443 3.02436 D42 1.12329 -0.00010 -0.02657 -0.05058 -0.07704 1.04624 D43 0.67326 -0.00017 -0.00869 0.14861 0.13916 0.81242 D44 2.79262 -0.00040 -0.01006 0.14839 0.13786 2.93048 D45 -1.49084 0.00002 -0.00609 0.15623 0.15044 -1.34040 D46 -1.05875 0.00026 0.02349 -0.04649 -0.02155 -1.08030 D47 0.89166 0.00001 0.03166 -0.05295 -0.02100 0.87066 Item Value Threshold Converged? Maximum Force 0.002616 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.315212 0.001800 NO RMS Displacement 0.077780 0.001200 NO Predicted change in Energy=-1.385555D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.031900 0.752769 0.009772 2 6 0 -2.623814 0.737006 0.044211 3 6 0 -1.923306 1.953860 0.036873 4 6 0 -2.637222 3.165013 -0.006539 5 6 0 -4.030620 3.170677 -0.037007 6 6 0 -4.730579 1.957798 -0.029726 7 1 0 -4.580543 -0.187992 0.012758 8 1 0 -2.095894 4.110808 -0.020674 9 1 0 -4.573123 4.113599 -0.070325 10 1 0 -5.819152 1.957262 -0.055329 11 6 0 -1.933626 -0.580341 0.117278 12 1 0 -1.852657 -0.906999 1.173985 13 1 0 -2.507131 -1.366405 -0.411919 14 6 0 -0.420852 2.058156 0.035211 15 1 0 -0.050551 2.703413 0.859150 16 1 0 -0.065055 2.460292 -0.938242 17 8 0 0.267066 0.833368 0.279670 18 16 0 -0.239760 -0.539225 -0.567608 19 8 0 -0.335462 -0.236483 -1.996464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408595 0.000000 3 C 2.426833 1.404100 0.000000 4 C 2.786451 2.428574 1.406574 0.000000 5 C 2.418360 2.812197 2.434517 1.393742 0.000000 6 C 1.393488 2.436033 2.808065 2.416619 1.400382 7 H 1.089059 2.164578 3.413066 3.875501 3.403755 8 H 3.876270 3.415472 2.164607 1.089846 2.151111 9 H 3.405072 3.900552 3.420160 2.156756 1.088358 10 H 2.156226 3.421859 3.896938 3.403780 2.161379 11 C 2.488271 1.488993 2.535497 3.812879 4.300153 12 H 2.976461 2.138650 3.079371 4.311665 4.778855 13 H 2.644550 2.155460 3.400945 4.551374 4.800697 14 C 3.839837 2.568767 1.506071 2.477736 3.778008 15 H 4.514154 3.339546 2.178344 2.766471 4.106383 16 H 4.421563 3.237620 2.158801 2.825022 4.128266 17 O 4.308184 2.902054 2.472283 3.735421 4.902387 18 S 4.047585 2.772509 3.068419 4.447921 5.330622 19 O 4.320561 3.216923 3.384274 4.563778 5.394664 6 7 8 9 10 6 C 0.000000 7 H 2.151448 0.000000 8 H 3.402513 4.965307 0.000000 9 H 2.161924 4.302399 2.477728 0.000000 10 H 1.088874 2.478084 4.301350 2.490502 0.000000 11 C 3.779776 2.677878 4.695981 5.388433 4.643978 12 H 4.235377 3.050702 5.163793 5.844283 5.044629 13 H 4.017477 2.422406 5.506546 5.866469 4.705678 14 C 4.311385 4.727443 2.649957 4.634366 5.400002 15 H 4.821691 5.440352 2.634061 4.827650 5.888104 16 H 4.779647 5.320474 2.773164 4.879486 5.843134 17 O 5.131913 4.961223 4.051592 5.857460 6.198178 18 S 5.166421 4.393472 5.036584 6.377625 6.133881 19 O 5.291501 4.696811 5.089381 6.371106 6.217023 11 12 13 14 15 11 C 0.000000 12 H 1.109004 0.000000 13 H 1.107635 1.776086 0.000000 14 C 3.042513 3.484109 4.034861 0.000000 15 H 3.857381 4.047441 4.920754 1.110115 0.000000 16 H 3.721711 4.358403 4.569942 1.111718 1.813818 17 O 2.620685 2.884771 3.607418 1.425866 1.983367 18 S 1.827551 2.402049 2.418561 2.672559 3.547695 19 O 2.672128 3.578158 2.916102 3.066001 4.108369 16 17 18 19 16 H 0.000000 17 O 2.059246 0.000000 18 S 3.027374 1.690788 0.000000 19 O 2.909562 2.586196 1.463708 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 -1.712190 -1.442272 0.137573 2 6 0 -0.554418 -0.650787 0.268921 3 6 0 -0.653995 0.741613 0.117907 4 6 0 -1.904402 1.321230 -0.163122 5 6 0 -3.045111 0.530211 -0.287980 6 6 0 -2.947280 -0.858633 -0.137611 7 1 0 -1.640616 -2.523020 0.251199 8 1 0 -1.983154 2.400912 -0.289016 9 1 0 -4.007761 0.989076 -0.505402 10 1 0 -3.835432 -1.480824 -0.236150 11 6 0 0.731145 -1.327986 0.594238 12 1 0 0.826022 -1.452435 1.692146 13 1 0 0.773426 -2.345023 0.157545 14 6 0 0.519760 1.681620 0.201201 15 1 0 0.346452 2.494855 0.936705 16 1 0 0.728961 2.123879 -0.797077 17 8 0 1.727385 1.094414 0.680708 18 16 0 2.195480 -0.393049 0.027176 19 8 0 2.155537 -0.330492 -1.434649 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1288067 0.7424332 0.6217555 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3709570393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\end_pm6_min1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.005846 0.005627 -0.002436 Ang= -0.97 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) = -0.779600619066E-01 A.U. after 17 cycles NFock= 16 Conv=0.90D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084530 -0.000138924 0.000046885 2 6 -0.000085724 -0.000122503 0.000483158 3 6 0.000345261 0.001313651 0.000163698 4 6 -0.000396811 -0.000138945 -0.000167770 5 6 0.000062748 -0.000179233 -0.000068009 6 6 0.000221233 0.000055396 0.000101072 7 1 0.000027161 0.000164455 -0.000040135 8 1 -0.000033388 -0.000056064 0.000099105 9 1 0.000045152 -0.000053324 0.000058996 10 1 0.000082699 -0.000039523 -0.000091471 11 6 0.001401524 -0.001238799 -0.001804268 12 1 -0.000329846 0.000027931 0.000072202 13 1 -0.000288146 0.000199136 0.000434044 14 6 -0.000918328 0.000087390 -0.000446983 15 1 0.000011271 0.000358851 0.000361702 16 1 0.000408004 -0.000017041 -0.000101105 17 8 0.000679366 -0.001168762 -0.000656164 18 16 -0.000992325 0.001150391 0.001013872 19 8 -0.000155321 -0.000204083 0.000541170 ------------------------------------------------------------------- Cartesian Forces: Max 0.001804268 RMS 0.000548570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001228057 RMS 0.000270744 Search for a local minimum. Step number 26 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 DE= -1.51D-04 DEPred=-1.39D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 5.43D-01 DXNew= 1.4056D+00 1.6293D+00 Trust test= 1.09D+00 RLast= 5.43D-01 DXMaxT set to 1.41D+00 ITU= 1 1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00060 0.00378 0.01195 0.01406 0.01548 Eigenvalues --- 0.02147 0.02153 0.02155 0.02156 0.02159 Eigenvalues --- 0.02200 0.04193 0.04819 0.05345 0.06989 Eigenvalues --- 0.07268 0.08054 0.10526 0.11391 0.12055 Eigenvalues --- 0.12448 0.14948 0.15581 0.16000 0.16002 Eigenvalues --- 0.16012 0.21124 0.21998 0.22172 0.22733 Eigenvalues --- 0.24123 0.24659 0.27213 0.30559 0.32450 Eigenvalues --- 0.33713 0.33721 0.33729 0.33973 0.34243 Eigenvalues --- 0.36406 0.37345 0.37839 0.39333 0.42200 Eigenvalues --- 0.42729 0.45744 0.46465 0.46627 0.49832 Eigenvalues --- 0.55147 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 RFO step: Lambda=-1.73341013D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87982 0.47442 -0.35425 Iteration 1 RMS(Cart)= 0.00713148 RMS(Int)= 0.00008439 Iteration 2 RMS(Cart)= 0.00005492 RMS(Int)= 0.00006119 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66186 -0.00013 0.00022 0.00018 0.00039 2.66225 R2 2.63331 -0.00024 -0.00071 -0.00012 -0.00084 2.63247 R3 2.05802 -0.00016 0.00002 -0.00033 -0.00031 2.05771 R4 2.65337 0.00077 0.00015 0.00082 0.00096 2.65432 R5 2.81379 0.00036 -0.00218 0.00278 0.00050 2.81429 R6 2.65804 -0.00010 0.00046 -0.00028 0.00018 2.65822 R7 2.84606 -0.00001 0.00156 -0.00197 -0.00032 2.84574 R8 2.63379 -0.00022 -0.00037 -0.00040 -0.00076 2.63303 R9 2.05951 -0.00007 -0.00004 -0.00009 -0.00013 2.05938 R10 2.64634 -0.00022 0.00010 -0.00045 -0.00034 2.64600 R11 2.05670 -0.00007 0.00000 -0.00010 -0.00010 2.05660 R12 2.05767 -0.00008 0.00008 -0.00014 -0.00006 2.05761 R13 2.09571 0.00004 0.00107 -0.00053 0.00055 2.09626 R14 2.09313 -0.00020 0.00089 -0.00065 0.00024 2.09336 R15 3.45357 -0.00123 -0.00213 -0.00227 -0.00448 3.44909 R16 2.09781 0.00048 -0.00127 0.00172 0.00045 2.09827 R17 2.10084 0.00021 -0.00023 0.00020 -0.00003 2.10081 R18 2.69450 0.00085 0.00086 0.00188 0.00284 2.69733 R19 3.19513 -0.00066 0.00132 -0.00577 -0.00443 3.19070 R20 2.76601 -0.00056 -0.00035 -0.00003 -0.00038 2.76563 A1 2.10782 -0.00002 0.00001 0.00014 0.00012 2.10794 A2 2.08732 0.00007 -0.00066 0.00063 -0.00002 2.08730 A3 2.08805 -0.00005 0.00066 -0.00077 -0.00010 2.08794 A4 2.08162 -0.00007 0.00029 -0.00051 -0.00018 2.08144 A5 2.06515 -0.00037 -0.00045 -0.00225 -0.00263 2.06252 A6 2.13618 0.00044 0.00017 0.00285 0.00288 2.13906 A7 2.08653 -0.00017 -0.00062 0.00002 -0.00063 2.08590 A8 2.16244 -0.00040 0.00153 -0.00177 -0.00019 2.16225 A9 2.03384 0.00058 -0.00088 0.00173 0.00083 2.03468 A10 2.10785 0.00003 0.00026 0.00021 0.00047 2.10832 A11 2.08926 -0.00002 -0.00050 -0.00004 -0.00054 2.08872 A12 2.08606 -0.00001 0.00024 -0.00016 0.00008 2.08614 A13 2.08987 0.00010 0.00005 -0.00002 0.00004 2.08991 A14 2.09732 -0.00006 0.00052 -0.00034 0.00017 2.09749 A15 2.09599 -0.00004 -0.00057 0.00036 -0.00021 2.09578 A16 2.09267 0.00013 0.00002 0.00016 0.00018 2.09285 A17 2.09612 -0.00010 0.00056 -0.00055 0.00001 2.09613 A18 2.09440 -0.00003 -0.00058 0.00039 -0.00019 2.09421 A19 1.91898 -0.00021 0.00023 -0.00286 -0.00260 1.91639 A20 1.94381 -0.00005 -0.00058 -0.00144 -0.00195 1.94186 A21 1.97287 -0.00036 0.00062 0.00223 0.00261 1.97548 A22 1.85877 -0.00017 0.00000 -0.00250 -0.00255 1.85622 A23 1.87134 0.00023 0.00022 0.00158 0.00181 1.87315 A24 1.89317 0.00059 -0.00046 0.00286 0.00252 1.89569 A25 1.95218 -0.00007 -0.00103 -0.00199 -0.00304 1.94914 A26 1.92334 0.00027 -0.00038 0.00267 0.00220 1.92554 A27 2.00603 -0.00007 0.00212 0.00190 0.00421 2.01025 A28 1.91016 -0.00006 0.00120 -0.00034 0.00088 1.91104 A29 1.78350 0.00011 -0.00062 0.00138 0.00069 1.78418 A30 1.88224 -0.00021 -0.00125 -0.00392 -0.00524 1.87700 A31 2.05645 -0.00008 0.00478 0.00214 0.00705 2.06350 A32 1.67931 0.00070 0.00482 0.00596 0.01048 1.68979 A33 1.88587 -0.00038 0.00192 -0.00633 -0.00431 1.88156 A34 1.91864 -0.00009 -0.00010 0.00142 0.00134 1.91998 D1 -0.00126 -0.00002 -0.00021 -0.00154 -0.00176 -0.00303 D2 3.11744 0.00007 -0.00075 0.00314 0.00240 3.11984 D3 3.13894 -0.00006 0.00012 -0.00343 -0.00331 3.13563 D4 -0.02555 0.00003 -0.00041 0.00125 0.00085 -0.02469 D5 0.00128 0.00001 -0.00008 -0.00015 -0.00022 0.00106 D6 -3.14076 -0.00004 0.00096 -0.00233 -0.00136 3.14106 D7 -3.13892 0.00004 -0.00041 0.00174 0.00133 -3.13759 D8 0.00222 0.00000 0.00063 -0.00044 0.00018 0.00241 D9 -0.00156 0.00002 0.00058 0.00208 0.00267 0.00111 D10 -3.11281 0.00009 -0.00099 0.00299 0.00204 -3.11077 D11 -3.11929 -0.00007 0.00111 -0.00273 -0.00161 -3.12090 D12 0.05264 0.00000 -0.00046 -0.00182 -0.00223 0.05041 D13 -1.49543 0.00012 -0.00290 0.01050 0.00759 -1.48784 D14 0.56069 -0.00026 -0.00315 0.00471 0.00161 0.56230 D15 2.69731 0.00021 -0.00371 0.00901 0.00537 2.70268 D16 1.62252 0.00021 -0.00343 0.01529 0.01185 1.63437 D17 -2.60455 -0.00017 -0.00368 0.00949 0.00588 -2.59867 D18 -0.46794 0.00030 -0.00424 0.01380 0.00964 -0.45830 D19 0.00443 0.00001 -0.00066 -0.00097 -0.00164 0.00279 D20 -3.13278 -0.00003 -0.00040 -0.00321 -0.00361 -3.13638 D21 3.11787 -0.00008 0.00081 -0.00187 -0.00108 3.11680 D22 -0.01933 -0.00012 0.00107 -0.00411 -0.00304 -0.02237 D23 -2.20856 -0.00011 0.01318 -0.00715 0.00597 -2.20259 D24 1.94557 -0.00017 0.01263 -0.00723 0.00538 1.95096 D25 -0.18518 -0.00006 0.01305 -0.00551 0.00752 -0.17767 D26 0.96253 -0.00003 0.01166 -0.00624 0.00539 0.96792 D27 -1.16652 -0.00009 0.01110 -0.00632 0.00480 -1.16172 D28 2.98591 0.00002 0.01152 -0.00460 0.00694 2.99284 D29 -0.00443 -0.00003 0.00038 -0.00073 -0.00035 -0.00478 D30 3.14139 -0.00003 0.00020 -0.00101 -0.00081 3.14058 D31 3.13278 0.00001 0.00011 0.00151 0.00161 3.13439 D32 -0.00458 0.00001 -0.00006 0.00122 0.00115 -0.00343 D33 0.00156 0.00002 -0.00001 0.00128 0.00128 0.00284 D34 -3.13959 0.00006 -0.00105 0.00346 0.00242 -3.13716 D35 3.13893 0.00002 0.00017 0.00157 0.00174 3.14067 D36 -0.00222 0.00006 -0.00087 0.00375 0.00288 0.00067 D37 0.85972 -0.00019 -0.00180 -0.01540 -0.01723 0.84249 D38 -1.11839 -0.00028 -0.00405 -0.01769 -0.02176 -1.14016 D39 -1.25788 0.00014 -0.00258 -0.01429 -0.01685 -1.27473 D40 3.04719 0.00005 -0.00483 -0.01658 -0.02138 3.02581 D41 3.02436 -0.00006 -0.00243 -0.01361 -0.01606 3.00830 D42 1.04624 -0.00015 -0.00468 -0.01590 -0.02059 1.02565 D43 0.81242 -0.00022 -0.02128 0.00022 -0.02114 0.79128 D44 2.93048 -0.00027 -0.02185 -0.00026 -0.02214 2.90835 D45 -1.34040 -0.00037 -0.02127 -0.00154 -0.02289 -1.36328 D46 -1.08030 -0.00001 0.01491 0.00918 0.02404 -1.05626 D47 0.87066 -0.00015 0.01913 0.00521 0.02425 0.89492 Item Value Threshold Converged? Maximum Force 0.001228 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.048551 0.001800 NO RMS Displacement 0.007132 0.001200 NO Predicted change in Energy=-3.461704D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.030358 0.753419 0.010501 2 6 0 -2.622067 0.738959 0.045470 3 6 0 -1.922606 1.956990 0.036749 4 6 0 -2.638696 3.167016 -0.005286 5 6 0 -4.031714 3.170936 -0.034974 6 6 0 -4.730078 1.957338 -0.028732 7 1 0 -4.577980 -0.187752 0.011412 8 1 0 -2.098575 4.113452 -0.017079 9 1 0 -4.575584 4.113074 -0.066457 10 1 0 -5.818576 1.955646 -0.056026 11 6 0 -1.933935 -0.579951 0.115087 12 1 0 -1.862345 -0.911154 1.171360 13 1 0 -2.509197 -1.361828 -0.418650 14 6 0 -0.420418 2.062583 0.032926 15 1 0 -0.052249 2.704167 0.861002 16 1 0 -0.064405 2.469786 -0.938320 17 8 0 0.275001 0.838257 0.267014 18 16 0 -0.238127 -0.542188 -0.558768 19 8 0 -0.332274 -0.262175 -1.992152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408800 0.000000 3 C 2.427322 1.404607 0.000000 4 C 2.786112 2.428644 1.406667 0.000000 5 C 2.417945 2.812132 2.434573 1.393340 0.000000 6 C 1.393043 2.435912 2.808236 2.416143 1.400204 7 H 1.088895 2.164613 3.413440 3.874992 3.403137 8 H 3.875870 3.415429 2.164299 1.089776 2.150740 9 H 3.404479 3.900437 3.420181 2.156457 1.088306 10 H 2.155805 3.421739 3.897074 3.403179 2.161076 11 C 2.486726 1.489260 2.538176 3.814569 4.300273 12 H 2.969626 2.137213 3.085000 4.314937 4.777537 13 H 2.640524 2.154403 3.400886 4.549512 4.797000 14 C 3.840063 2.568928 1.505899 2.478303 3.778163 15 H 4.511554 3.336330 2.176212 2.766656 4.105701 16 H 4.424360 3.241178 2.160238 2.825536 4.128824 17 O 4.313828 2.907222 2.476703 3.739905 4.907176 18 S 4.047676 2.773015 3.072133 4.452781 5.334131 19 O 4.326417 3.224488 3.401513 4.585473 5.413193 6 7 8 9 10 6 C 0.000000 7 H 2.150851 0.000000 8 H 3.402024 4.964737 0.000000 9 H 2.161594 4.301532 2.477501 0.000000 10 H 1.088841 2.477454 4.300704 2.489907 0.000000 11 C 3.778484 2.674984 4.698149 5.388483 4.642086 12 H 4.229937 3.040307 5.168642 5.842665 5.037537 13 H 4.012631 2.417285 5.505321 5.862469 4.699905 14 C 4.311386 4.727556 2.650429 4.634630 5.399950 15 H 4.819902 5.437576 2.635253 4.827603 5.886573 16 H 4.781052 5.323237 2.772755 4.879680 5.844079 17 O 5.137180 4.966834 4.054808 5.862064 6.203594 18 S 5.167804 4.391475 5.042784 6.381800 6.134601 19 O 5.303012 4.695298 5.115354 6.391931 6.226301 11 12 13 14 15 11 C 0.000000 12 H 1.109293 0.000000 13 H 1.107760 1.774727 0.000000 14 C 3.046386 3.495468 4.036522 0.000000 15 H 3.857792 4.055036 4.920002 1.110355 0.000000 16 H 3.729036 4.371967 4.574749 1.111701 1.814564 17 O 2.629409 2.906291 3.614176 1.427367 1.985330 18 S 1.825178 2.401575 2.418513 2.677342 3.548115 19 O 2.665850 3.573527 2.902437 3.084349 4.125299 16 17 18 19 16 H 0.000000 17 O 2.056676 0.000000 18 S 3.040761 1.688444 0.000000 19 O 2.940396 2.585260 1.463509 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 -1.710836 -1.442992 0.138444 2 6 0 -0.554932 -0.648342 0.269342 3 6 0 -0.658023 0.744004 0.115500 4 6 0 -1.910713 1.319374 -0.164552 5 6 0 -3.049019 0.525318 -0.287563 6 6 0 -2.947136 -0.863011 -0.136790 7 1 0 -1.636189 -2.523468 0.251097 8 1 0 -1.992855 2.398870 -0.289257 9 1 0 -4.013353 0.981227 -0.503472 10 1 0 -3.833367 -1.487741 -0.236196 11 6 0 0.731402 -1.325999 0.591864 12 1 0 0.821467 -1.458438 1.689534 13 1 0 0.772139 -2.341352 0.150805 14 6 0 0.513632 1.686635 0.195531 15 1 0 0.338798 2.496406 0.934850 16 1 0 0.719104 2.132812 -0.801758 17 8 0 1.729597 1.105451 0.665672 18 16 0 2.196081 -0.389872 0.035398 19 8 0 2.170491 -0.346738 -1.427251 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1292443 0.7412848 0.6198976 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2393842757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\end_pm6_min1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001957 0.000430 -0.000571 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779915340740E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163903 -0.000238026 0.000045204 2 6 0.000020027 0.000214794 -0.000033901 3 6 0.000286849 0.000220153 0.000107490 4 6 0.000091958 -0.000157288 0.000016909 5 6 -0.000105584 0.000003116 -0.000026524 6 6 -0.000097942 0.000149414 0.000041131 7 1 -0.000021871 0.000062876 0.000026999 8 1 0.000001798 0.000011943 -0.000005948 9 1 0.000030223 0.000007687 0.000016252 10 1 0.000016595 -0.000037365 -0.000038615 11 6 0.000793758 -0.000583185 -0.000573459 12 1 -0.000199357 -0.000040260 0.000049069 13 1 -0.000085610 0.000120955 0.000207306 14 6 -0.000447909 -0.000406764 -0.000430767 15 1 0.000188461 0.000197114 0.000246195 16 1 0.000181325 0.000112996 -0.000066496 17 8 -0.000438301 -0.000382720 -0.000106713 18 16 -0.000293310 0.000850031 0.000321943 19 8 -0.000085014 -0.000105471 0.000203925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000850031 RMS 0.000259243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000637070 RMS 0.000129316 Search for a local minimum. Step number 27 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 DE= -3.15D-05 DEPred=-3.46D-05 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 7.64D-02 DXNew= 2.3638D+00 2.2915D-01 Trust test= 9.09D-01 RLast= 7.64D-02 DXMaxT set to 1.41D+00 ITU= 1 1 1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00049 0.00438 0.01294 0.01405 0.01605 Eigenvalues --- 0.02142 0.02153 0.02155 0.02156 0.02171 Eigenvalues --- 0.02200 0.04398 0.04795 0.05158 0.07025 Eigenvalues --- 0.07235 0.07997 0.10324 0.11414 0.12077 Eigenvalues --- 0.12491 0.15029 0.15603 0.15998 0.16002 Eigenvalues --- 0.16009 0.20556 0.21998 0.22131 0.22746 Eigenvalues --- 0.23876 0.24519 0.27722 0.30525 0.32537 Eigenvalues --- 0.33713 0.33724 0.33728 0.33987 0.34649 Eigenvalues --- 0.36394 0.37303 0.37803 0.39282 0.42229 Eigenvalues --- 0.42804 0.45578 0.46427 0.46764 0.50053 Eigenvalues --- 0.54403 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 RFO step: Lambda=-3.80989103D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23614 0.04421 -0.43106 0.15071 Iteration 1 RMS(Cart)= 0.02767840 RMS(Int)= 0.00054934 Iteration 2 RMS(Cart)= 0.00058840 RMS(Int)= 0.00028762 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00028762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66225 -0.00007 0.00102 -0.00046 0.00050 2.66274 R2 2.63247 0.00013 -0.00059 0.00015 -0.00036 2.63211 R3 2.05771 -0.00004 0.00002 -0.00020 -0.00018 2.05753 R4 2.65432 0.00007 -0.00069 0.00043 -0.00052 2.65381 R5 2.81429 0.00018 0.00118 0.00022 0.00147 2.81576 R6 2.65822 -0.00012 0.00041 -0.00022 0.00011 2.65833 R7 2.84574 -0.00032 -0.00013 -0.00024 -0.00056 2.84517 R8 2.63303 0.00008 -0.00062 0.00015 -0.00041 2.63262 R9 2.05938 0.00001 -0.00004 0.00003 -0.00001 2.05937 R10 2.64600 -0.00001 0.00048 -0.00010 0.00051 2.64652 R11 2.05660 -0.00001 -0.00003 -0.00003 -0.00007 2.05653 R12 2.05761 -0.00002 0.00003 -0.00009 -0.00006 2.05755 R13 2.09626 0.00005 0.00096 0.00046 0.00142 2.09768 R14 2.09336 -0.00014 0.00085 -0.00007 0.00078 2.09414 R15 3.44909 -0.00064 -0.00294 -0.00246 -0.00528 3.44381 R16 2.09827 0.00036 -0.00057 0.00090 0.00032 2.09859 R17 2.10081 0.00016 -0.00011 0.00062 0.00052 2.10133 R18 2.69733 -0.00018 -0.00019 -0.00049 -0.00079 2.69654 R19 3.19070 -0.00057 0.00054 -0.00074 -0.00004 3.19065 R20 2.76563 -0.00021 0.00037 0.00001 0.00038 2.76601 A1 2.10794 0.00000 0.00033 0.00008 0.00024 2.10818 A2 2.08730 0.00005 -0.00050 0.00033 -0.00009 2.08721 A3 2.08794 -0.00005 0.00017 -0.00040 -0.00015 2.08780 A4 2.08144 0.00002 -0.00076 0.00016 -0.00051 2.08094 A5 2.06252 -0.00012 -0.00236 -0.00177 -0.00346 2.05906 A6 2.13906 0.00011 0.00310 0.00158 0.00391 2.14297 A7 2.08590 -0.00001 0.00057 -0.00033 0.00045 2.08635 A8 2.16225 -0.00007 -0.00094 0.00016 -0.00183 2.16042 A9 2.03468 0.00008 0.00028 0.00019 0.00129 2.03596 A10 2.10832 0.00004 0.00000 0.00024 0.00004 2.10835 A11 2.08872 -0.00001 -0.00047 -0.00004 -0.00041 2.08832 A12 2.08614 -0.00002 0.00047 -0.00020 0.00037 2.08652 A13 2.08991 -0.00002 -0.00020 -0.00007 -0.00024 2.08967 A14 2.09749 -0.00002 0.00053 -0.00018 0.00034 2.09783 A15 2.09578 0.00004 -0.00034 0.00025 -0.00010 2.09568 A16 2.09285 -0.00002 0.00006 -0.00008 0.00003 2.09287 A17 2.09613 -0.00003 0.00042 -0.00027 0.00013 2.09625 A18 2.09421 0.00005 -0.00048 0.00035 -0.00015 2.09406 A19 1.91639 -0.00006 -0.00240 -0.00204 -0.00429 1.91210 A20 1.94186 0.00001 -0.00197 -0.00150 -0.00333 1.93853 A21 1.97548 -0.00026 0.00751 -0.00056 0.00629 1.98177 A22 1.85622 -0.00011 -0.00123 -0.00122 -0.00255 1.85367 A23 1.87315 0.00018 -0.00105 0.00235 0.00138 1.87453 A24 1.89569 0.00026 -0.00129 0.00308 0.00212 1.89782 A25 1.94914 0.00005 0.00116 0.00048 0.00198 1.95112 A26 1.92554 0.00017 -0.00108 0.00195 0.00113 1.92667 A27 2.01025 -0.00011 -0.00352 -0.00279 -0.00761 2.00263 A28 1.91104 -0.00010 0.00136 -0.00116 0.00010 1.91115 A29 1.78418 -0.00002 0.00028 -0.00175 -0.00101 1.78318 A30 1.87700 -0.00001 0.00215 0.00308 0.00557 1.88257 A31 2.06350 0.00007 -0.00364 -0.00593 -0.01054 2.05296 A32 1.68979 0.00021 0.00219 0.00285 0.00433 1.69412 A33 1.88156 -0.00006 -0.00190 0.00051 -0.00151 1.88005 A34 1.91998 0.00001 -0.00184 -0.00092 -0.00254 1.91744 D1 -0.00303 0.00001 -0.00075 0.00114 0.00033 -0.00270 D2 3.11984 -0.00001 -0.00220 -0.00049 -0.00275 3.11709 D3 3.13563 0.00002 -0.00119 0.00128 0.00007 3.13570 D4 -0.02469 0.00000 -0.00264 -0.00035 -0.00301 -0.02770 D5 0.00106 -0.00001 -0.00036 -0.00091 -0.00125 -0.00020 D6 3.14106 -0.00002 -0.00053 -0.00082 -0.00132 3.13974 D7 -3.13759 -0.00001 0.00007 -0.00105 -0.00100 -3.13859 D8 0.00241 -0.00003 -0.00009 -0.00096 -0.00107 0.00134 D9 0.00111 0.00000 0.00154 -0.00039 0.00122 0.00233 D10 -3.11077 0.00000 0.00611 -0.00129 0.00493 -3.10584 D11 -3.12090 0.00002 0.00311 0.00135 0.00454 -3.11636 D12 0.05041 0.00003 0.00768 0.00045 0.00825 0.05866 D13 -1.48784 0.00010 0.02725 0.01481 0.04204 -1.44580 D14 0.56230 -0.00006 0.02296 0.01111 0.03424 0.59654 D15 2.70268 0.00009 0.02528 0.01361 0.03914 2.74182 D16 1.63437 0.00008 0.02571 0.01310 0.03879 1.67316 D17 -2.59867 -0.00009 0.02142 0.00941 0.03099 -2.56768 D18 -0.45830 0.00007 0.02374 0.01191 0.03589 -0.42240 D19 0.00279 0.00000 -0.00126 -0.00058 -0.00188 0.00091 D20 -3.13638 0.00000 -0.00174 -0.00077 -0.00250 -3.13888 D21 3.11680 -0.00001 -0.00551 0.00026 -0.00538 3.11142 D22 -0.02237 -0.00001 -0.00599 0.00007 -0.00600 -0.02837 D23 -2.20259 0.00004 -0.03873 -0.01308 -0.05165 -2.25424 D24 1.95096 0.00001 -0.04049 -0.01329 -0.05394 1.89702 D25 -0.17767 -0.00004 -0.03990 -0.01687 -0.05664 -0.23430 D26 0.96792 0.00005 -0.03428 -0.01395 -0.04803 0.91989 D27 -1.16172 0.00001 -0.03605 -0.01416 -0.05032 -1.21204 D28 2.99284 -0.00003 -0.03546 -0.01774 -0.05302 2.93983 D29 -0.00478 0.00001 0.00015 0.00082 0.00096 -0.00383 D30 3.14058 0.00000 0.00012 -0.00039 -0.00026 3.14032 D31 3.13439 0.00000 0.00063 0.00101 0.00158 3.13597 D32 -0.00343 -0.00001 0.00060 -0.00021 0.00037 -0.00307 D33 0.00284 0.00000 0.00066 -0.00008 0.00061 0.00345 D34 -3.13716 0.00001 0.00083 -0.00017 0.00068 -3.13648 D35 3.14067 0.00000 0.00069 0.00113 0.00183 -3.14069 D36 0.00067 0.00002 0.00086 0.00105 0.00190 0.00256 D37 0.84249 -0.00004 -0.02379 -0.00698 -0.03088 0.81161 D38 -1.14016 -0.00012 -0.02221 -0.00727 -0.02945 -1.16961 D39 -1.27473 0.00007 -0.02474 -0.00569 -0.03040 -1.30513 D40 3.02581 -0.00001 -0.02316 -0.00598 -0.02898 2.99684 D41 3.00830 -0.00002 -0.02211 -0.00701 -0.02919 2.97911 D42 1.02565 -0.00010 -0.02053 -0.00730 -0.02776 0.99789 D43 0.79128 0.00006 0.03596 0.01807 0.05382 0.84510 D44 2.90835 0.00005 0.03567 0.01597 0.05149 2.95983 D45 -1.36328 -0.00008 0.03813 0.01507 0.05332 -1.30997 D46 -1.05626 -0.00022 -0.00561 -0.00801 -0.01305 -1.06931 D47 0.89492 -0.00019 -0.00723 -0.00645 -0.01351 0.88141 Item Value Threshold Converged? Maximum Force 0.000637 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.104138 0.001800 NO RMS Displacement 0.027667 0.001200 NO Predicted change in Energy=-1.346196D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.031178 0.755331 0.011310 2 6 0 -2.622441 0.741260 0.038135 3 6 0 -1.924260 1.959726 0.032078 4 6 0 -2.641168 3.169699 0.002286 5 6 0 -4.034107 3.173159 -0.020156 6 6 0 -4.731756 1.958822 -0.017691 7 1 0 -4.578294 -0.186024 0.010261 8 1 0 -2.101194 4.116260 -0.005026 9 1 0 -4.578861 4.115020 -0.041935 10 1 0 -5.820334 1.956691 -0.039997 11 6 0 -1.937709 -0.580651 0.100638 12 1 0 -1.902124 -0.931251 1.153262 13 1 0 -2.503433 -1.349370 -0.462455 14 6 0 -0.422379 2.063957 0.014045 15 1 0 -0.046498 2.740497 0.810460 16 1 0 -0.071013 2.425963 -0.976905 17 8 0 0.264262 0.847189 0.304186 18 16 0 -0.224526 -0.543223 -0.519591 19 8 0 -0.277166 -0.276481 -1.957828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409063 0.000000 3 C 2.426954 1.404334 0.000000 4 C 2.785926 2.428776 1.406726 0.000000 5 C 2.418034 2.812532 2.434462 1.393125 0.000000 6 C 1.392853 2.436141 2.807937 2.416026 1.400476 7 H 1.088800 2.164715 3.413007 3.874713 3.403112 8 H 3.875686 3.415287 2.164098 1.089771 2.150772 9 H 3.404453 3.900801 3.420187 2.156442 1.088271 10 H 2.155685 3.421973 3.896742 3.402981 2.161202 11 C 2.485044 1.490038 2.541338 3.817022 4.301229 12 H 2.946436 2.135335 3.100854 4.323045 4.771629 13 H 2.643526 2.153018 3.395604 4.544991 4.794983 14 C 3.838742 2.567174 1.505602 2.479078 3.778370 15 H 4.522963 3.350958 2.177492 2.751303 4.096113 16 H 4.410271 3.221539 2.161006 2.849150 4.144851 17 O 4.306393 2.900872 2.470103 3.731852 4.898093 18 S 4.056933 2.776860 3.075417 4.460751 5.345450 19 O 4.362883 3.243452 3.416616 4.615919 5.456116 6 7 8 9 10 6 C 0.000000 7 H 2.150511 0.000000 8 H 3.402139 4.964464 0.000000 9 H 2.161748 4.301361 2.477942 0.000000 10 H 1.088809 2.477179 4.300809 2.489908 0.000000 11 C 3.777515 2.671439 4.700943 5.389373 4.640330 12 H 4.210756 3.003948 5.182530 5.835946 5.011631 13 H 4.013399 2.425260 5.499468 5.860359 4.702165 14 C 4.310776 4.725893 2.651552 4.635336 5.399292 15 H 4.821668 5.453624 2.603750 4.812297 5.888532 16 H 4.781300 5.302127 2.814834 4.903853 5.844032 17 O 5.128306 4.960270 4.046951 5.852722 6.194495 18 S 5.179503 4.400413 5.049499 6.394343 6.147573 19 O 5.348278 4.730884 5.141662 6.438983 6.276292 11 12 13 14 15 11 C 0.000000 12 H 1.110046 0.000000 13 H 1.108172 1.773960 0.000000 14 C 3.049209 3.529693 4.025996 0.000000 15 H 3.887229 4.128267 4.938001 1.110526 0.000000 16 H 3.699376 4.377381 4.520449 1.111975 1.814995 17 O 2.632269 2.928653 3.615625 1.426948 1.984313 18 S 1.822384 2.400695 2.417965 2.668576 3.547329 19 O 2.662181 3.570447 2.888511 3.063825 4.101071 16 17 18 19 16 H 0.000000 17 O 2.060613 0.000000 18 S 3.008116 1.688421 0.000000 19 O 2.882345 2.583116 1.463711 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 -1.716686 -1.443952 0.126029 2 6 0 -0.557882 -0.651752 0.248706 3 6 0 -0.661078 0.741296 0.104062 4 6 0 -1.916194 1.320349 -0.157204 5 6 0 -3.056776 0.528841 -0.272891 6 6 0 -2.954929 -0.860842 -0.132382 7 1 0 -1.642480 -2.525078 0.231611 8 1 0 -1.997965 2.400935 -0.272301 9 1 0 -4.023076 0.987272 -0.473985 10 1 0 -3.842935 -1.483775 -0.226757 11 6 0 0.728379 -1.337781 0.557104 12 1 0 0.803615 -1.512050 1.650801 13 1 0 0.770821 -2.337544 0.080954 14 6 0 0.514740 1.679296 0.170735 15 1 0 0.334920 2.516122 0.878306 16 1 0 0.741663 2.088411 -0.838036 17 8 0 1.712076 1.100274 0.687746 18 16 0 2.199473 -0.386956 0.054217 19 8 0 2.211226 -0.324740 -1.408124 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1452364 0.7383399 0.6169173 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1944168236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\end_pm6_min1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002769 0.001636 -0.000344 Ang= -0.37 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) = -0.780022096611E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180465 -0.000187859 0.000026179 2 6 -0.000107366 0.000022270 0.000025902 3 6 0.000096896 0.000387489 -0.000151569 4 6 0.000169109 -0.000168901 0.000021633 5 6 -0.000278051 -0.000140617 0.000048169 6 6 -0.000049584 0.000346897 -0.000008219 7 1 -0.000054504 0.000017483 0.000034432 8 1 -0.000012693 0.000027781 -0.000047510 9 1 0.000028077 0.000015113 -0.000017582 10 1 0.000001393 -0.000033259 -0.000012737 11 6 -0.000195745 -0.000252558 0.000126183 12 1 -0.000016489 -0.000057623 -0.000143456 13 1 0.000106093 0.000107349 0.000032925 14 6 -0.000289329 0.000045569 0.000109006 15 1 0.000141038 0.000258801 0.000089500 16 1 0.000117903 0.000058043 0.000064339 17 8 -0.000187087 -0.000254828 -0.000362693 18 16 0.000412857 -0.000311479 0.000255350 19 8 -0.000062981 0.000120329 -0.000089851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412857 RMS 0.000163544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000341129 RMS 0.000094806 Search for a local minimum. Step number 28 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 DE= -1.07D-05 DEPred=-1.35D-05 R= 7.93D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 2.3638D+00 5.9410D-01 Trust test= 7.93D-01 RLast= 1.98D-01 DXMaxT set to 1.41D+00 ITU= 1 1 1 1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00053 0.00389 0.01311 0.01406 0.01622 Eigenvalues --- 0.02139 0.02153 0.02155 0.02156 0.02192 Eigenvalues --- 0.02206 0.04426 0.04847 0.05424 0.07026 Eigenvalues --- 0.07207 0.09470 0.09900 0.11393 0.12031 Eigenvalues --- 0.12403 0.15272 0.15587 0.16002 0.16005 Eigenvalues --- 0.16017 0.19630 0.21998 0.22136 0.22762 Eigenvalues --- 0.23669 0.24476 0.27770 0.30543 0.32469 Eigenvalues --- 0.33713 0.33723 0.33729 0.33974 0.34610 Eigenvalues --- 0.36202 0.37416 0.37583 0.39160 0.41966 Eigenvalues --- 0.42840 0.45582 0.46561 0.47155 0.50027 Eigenvalues --- 0.55252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.40871315D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.68402 0.63226 -0.20385 -0.23815 0.12572 Iteration 1 RMS(Cart)= 0.00273209 RMS(Int)= 0.00007702 Iteration 2 RMS(Cart)= 0.00000563 RMS(Int)= 0.00007686 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66274 0.00000 0.00020 0.00005 0.00023 2.66297 R2 2.63211 0.00021 -0.00011 0.00037 0.00028 2.63240 R3 2.05753 0.00001 -0.00002 0.00001 0.00000 2.05753 R4 2.65381 0.00025 0.00015 0.00027 0.00035 2.65416 R5 2.81576 0.00027 0.00051 0.00030 0.00083 2.81660 R6 2.65833 -0.00009 0.00003 -0.00019 -0.00019 2.65814 R7 2.84517 -0.00003 -0.00029 -0.00022 -0.00057 2.84461 R8 2.63262 0.00017 -0.00016 0.00033 0.00018 2.63281 R9 2.05937 0.00002 -0.00003 0.00008 0.00005 2.05941 R10 2.64652 -0.00017 -0.00012 -0.00015 -0.00024 2.64628 R11 2.05653 0.00000 -0.00001 0.00000 -0.00001 2.05652 R12 2.05755 0.00000 -0.00001 0.00000 0.00000 2.05755 R13 2.09768 -0.00012 -0.00026 -0.00021 -0.00047 2.09721 R14 2.09414 -0.00015 -0.00013 -0.00029 -0.00042 2.09372 R15 3.44381 0.00016 0.00016 -0.00020 -0.00001 3.44380 R16 2.09859 0.00027 0.00012 0.00071 0.00083 2.09942 R17 2.10133 0.00000 -0.00015 0.00031 0.00015 2.10148 R18 2.69654 0.00028 0.00069 -0.00005 0.00061 2.69715 R19 3.19065 -0.00005 -0.00120 -0.00108 -0.00223 3.18842 R20 2.76601 0.00011 -0.00002 0.00035 0.00033 2.76635 A1 2.10818 0.00003 0.00005 0.00022 0.00023 2.10840 A2 2.08721 0.00004 0.00002 0.00021 0.00025 2.08746 A3 2.08780 -0.00007 -0.00007 -0.00043 -0.00048 2.08732 A4 2.08094 -0.00005 -0.00018 -0.00020 -0.00036 2.08058 A5 2.05906 -0.00005 -0.00017 -0.00090 -0.00089 2.05817 A6 2.14297 0.00010 0.00037 0.00108 0.00126 2.14424 A7 2.08635 -0.00003 0.00002 -0.00001 0.00006 2.08641 A8 2.16042 -0.00009 -0.00010 -0.00024 -0.00062 2.15980 A9 2.03596 0.00012 0.00008 0.00031 0.00060 2.03656 A10 2.10835 0.00005 0.00004 0.00022 0.00021 2.10856 A11 2.08832 0.00000 -0.00003 -0.00005 -0.00006 2.08826 A12 2.08652 -0.00005 -0.00001 -0.00017 -0.00015 2.08636 A13 2.08967 0.00001 0.00001 -0.00012 -0.00009 2.08958 A14 2.09783 -0.00004 -0.00002 -0.00011 -0.00013 2.09770 A15 2.09568 0.00003 0.00001 0.00022 0.00023 2.09591 A16 2.09287 0.00000 0.00005 -0.00010 -0.00004 2.09283 A17 2.09625 -0.00003 -0.00004 -0.00014 -0.00019 2.09607 A18 2.09406 0.00004 -0.00001 0.00025 0.00023 2.09428 A19 1.91210 0.00002 -0.00006 0.00036 0.00034 1.91244 A20 1.93853 0.00003 0.00011 -0.00072 -0.00058 1.93794 A21 1.98177 0.00002 0.00080 0.00075 0.00137 1.98315 A22 1.85367 -0.00002 -0.00019 -0.00059 -0.00081 1.85286 A23 1.87453 -0.00002 -0.00036 0.00080 0.00047 1.87500 A24 1.89782 -0.00004 -0.00034 -0.00064 -0.00090 1.89692 A25 1.95112 0.00006 -0.00078 0.00071 0.00001 1.95112 A26 1.92667 0.00011 -0.00006 0.00132 0.00134 1.92802 A27 2.00263 -0.00011 0.00189 -0.00146 0.00007 2.00271 A28 1.91115 -0.00013 0.00032 -0.00132 -0.00102 1.91013 A29 1.78318 0.00013 0.00071 -0.00023 0.00062 1.78379 A30 1.88257 -0.00009 -0.00210 0.00081 -0.00121 1.88136 A31 2.05296 0.00034 0.00287 0.00151 0.00412 2.05708 A32 1.69412 -0.00013 0.00077 0.00016 0.00079 1.69490 A33 1.88005 -0.00007 -0.00159 -0.00021 -0.00185 1.87820 A34 1.91744 -0.00011 0.00059 -0.00076 -0.00009 1.91735 D1 -0.00270 0.00001 -0.00072 0.00142 0.00068 -0.00202 D2 3.11709 -0.00001 0.00095 0.00046 0.00139 3.11848 D3 3.13570 0.00002 -0.00122 0.00179 0.00056 3.13626 D4 -0.02770 0.00000 0.00045 0.00083 0.00127 -0.02643 D5 -0.00020 -0.00001 0.00025 -0.00045 -0.00020 -0.00040 D6 3.13974 -0.00001 -0.00029 -0.00056 -0.00085 3.13889 D7 -3.13859 -0.00002 0.00076 -0.00083 -0.00008 -3.13868 D8 0.00134 -0.00002 0.00021 -0.00093 -0.00073 0.00061 D9 0.00233 0.00000 0.00060 -0.00138 -0.00075 0.00158 D10 -3.10584 -0.00003 0.00103 -0.00320 -0.00215 -3.10799 D11 -3.11636 0.00002 -0.00113 -0.00035 -0.00146 -3.11782 D12 0.05866 -0.00001 -0.00071 -0.00217 -0.00286 0.05580 D13 -1.44580 0.00003 -0.00248 0.00832 0.00583 -1.43996 D14 0.59654 0.00004 -0.00273 0.00738 0.00470 0.60125 D15 2.74182 0.00003 -0.00252 0.00654 0.00408 2.74590 D16 1.67316 0.00000 -0.00076 0.00731 0.00654 1.67970 D17 -2.56768 0.00002 -0.00101 0.00637 0.00541 -2.56227 D18 -0.42240 0.00000 -0.00080 0.00553 0.00479 -0.41762 D19 0.00091 0.00000 -0.00004 0.00040 0.00035 0.00127 D20 -3.13888 0.00002 -0.00053 0.00104 0.00051 -3.13837 D21 3.11142 0.00002 -0.00042 0.00209 0.00163 3.11305 D22 -0.02837 0.00004 -0.00091 0.00273 0.00179 -0.02658 D23 -2.25424 0.00000 0.00302 -0.00094 0.00213 -2.25211 D24 1.89702 0.00005 0.00319 -0.00068 0.00248 1.89950 D25 -0.23430 0.00015 0.00464 -0.00171 0.00298 -0.23132 D26 0.91989 -0.00002 0.00343 -0.00271 0.00078 0.92067 D27 -1.21204 0.00002 0.00360 -0.00245 0.00113 -1.21091 D28 2.93983 0.00013 0.00506 -0.00348 0.00163 2.94145 D29 -0.00383 0.00000 -0.00043 0.00057 0.00013 -0.00369 D30 3.14032 0.00002 -0.00013 0.00042 0.00030 3.14062 D31 3.13597 -0.00002 0.00006 -0.00007 -0.00003 3.13595 D32 -0.00307 -0.00001 0.00036 -0.00022 0.00014 -0.00293 D33 0.00345 0.00000 0.00032 -0.00054 -0.00021 0.00324 D34 -3.13648 0.00000 0.00087 -0.00044 0.00043 -3.13605 D35 -3.14069 -0.00001 0.00002 -0.00040 -0.00038 -3.14107 D36 0.00256 -0.00001 0.00056 -0.00029 0.00027 0.00283 D37 0.81161 -0.00015 -0.00129 -0.00499 -0.00631 0.80530 D38 -1.16961 0.00004 -0.00186 -0.00417 -0.00602 -1.17563 D39 -1.30513 -0.00017 -0.00146 -0.00648 -0.00794 -1.31306 D40 2.99684 0.00002 -0.00203 -0.00566 -0.00764 2.98919 D41 2.97911 -0.00012 -0.00089 -0.00588 -0.00678 2.97233 D42 0.99789 0.00007 -0.00145 -0.00506 -0.00649 0.99140 D43 0.84510 -0.00003 -0.00643 0.00288 -0.00357 0.84153 D44 2.95983 0.00008 -0.00590 0.00281 -0.00311 2.95673 D45 -1.30997 -0.00004 -0.00604 0.00155 -0.00444 -1.31440 D46 -1.06931 0.00003 0.00493 0.00002 0.00513 -1.06419 D47 0.88141 -0.00013 0.00368 -0.00035 0.00341 0.88482 Item Value Threshold Converged? Maximum Force 0.000341 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.012936 0.001800 NO RMS Displacement 0.002732 0.001200 NO Predicted change in Energy=-4.673570D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.030721 0.755760 0.013118 2 6 0 -2.621828 0.742018 0.038198 3 6 0 -1.924283 1.961059 0.031182 4 6 0 -2.641805 3.170551 0.001279 5 6 0 -4.034861 3.173557 -0.019925 6 6 0 -4.731948 1.959046 -0.015918 7 1 0 -4.577864 -0.185578 0.013338 8 1 0 -2.102269 4.117378 -0.007259 9 1 0 -4.579800 4.115294 -0.042084 10 1 0 -5.820535 1.956201 -0.037656 11 6 0 -1.937672 -0.580766 0.099035 12 1 0 -1.906237 -0.935119 1.150269 13 1 0 -2.502393 -1.347044 -0.467940 14 6 0 -0.422688 2.065217 0.013962 15 1 0 -0.046997 2.741227 0.811525 16 1 0 -0.069422 2.428474 -0.975946 17 8 0 0.264012 0.847658 0.302220 18 16 0 -0.222754 -0.545032 -0.516467 19 8 0 -0.274115 -0.283326 -1.955855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409183 0.000000 3 C 2.426964 1.404521 0.000000 4 C 2.785757 2.428895 1.406628 0.000000 5 C 2.418026 2.812902 2.434605 1.393221 0.000000 6 C 1.393004 2.436532 2.808060 2.415934 1.400351 7 H 1.088798 2.164977 3.413189 3.874541 3.402902 8 H 3.875541 3.415415 2.163993 1.089795 2.150784 9 H 3.404556 3.901165 3.420214 2.156442 1.088264 10 H 2.155706 3.422239 3.896863 3.403012 2.161227 11 C 2.484862 1.490480 2.542766 3.818080 4.302011 12 H 2.943742 2.135781 3.104920 4.326403 4.773009 13 H 2.643670 2.152817 3.395126 4.544037 4.794268 14 C 3.838305 2.566644 1.505302 2.479194 3.778540 15 H 4.522122 3.350317 2.177567 2.752062 4.096496 16 H 4.412268 3.222948 2.161780 2.850052 4.146544 17 O 4.305434 2.899818 2.470174 3.732315 4.898357 18 S 4.058711 2.778437 3.078249 4.463791 5.348516 19 O 4.366766 3.246434 3.421789 4.622294 5.462699 6 7 8 9 10 6 C 0.000000 7 H 2.150351 0.000000 8 H 3.402011 4.964315 0.000000 9 H 2.161768 4.301229 2.477776 0.000000 10 H 1.088808 2.476701 4.300827 2.490207 0.000000 11 C 3.777809 2.670979 4.702228 5.390152 4.640206 12 H 4.209611 2.998669 5.187102 5.837492 5.009254 13 H 4.013162 2.426563 5.498385 5.859532 4.701770 14 C 4.310671 4.725628 2.651944 4.635465 5.399195 15 H 4.821331 5.452709 2.605445 4.812796 5.888218 16 H 4.783425 5.304525 2.814821 4.905198 5.846258 17 O 5.127964 4.959313 4.047979 5.853077 6.194038 18 S 5.182064 4.401918 5.052716 6.397463 6.149844 19 O 5.353864 4.733870 5.148337 6.445875 6.281540 11 12 13 14 15 11 C 0.000000 12 H 1.109796 0.000000 13 H 1.107950 1.773044 0.000000 14 C 3.050187 3.534703 4.025038 0.000000 15 H 3.888178 4.133647 4.937607 1.110964 0.000000 16 H 3.701549 4.382743 4.520172 1.112056 1.814765 17 O 2.632317 2.933847 3.614258 1.427270 1.985378 18 S 1.822378 2.400894 2.417092 2.671092 3.548796 19 O 2.660538 3.568846 2.882813 3.068861 4.105838 16 17 18 19 16 H 0.000000 17 O 2.060065 0.000000 18 S 3.012702 1.687239 0.000000 19 O 2.890672 2.582172 1.463887 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 -1.716474 -1.444234 0.126612 2 6 0 -0.557974 -0.651144 0.247788 3 6 0 -0.662780 0.741930 0.102740 4 6 0 -1.918513 1.319550 -0.158205 5 6 0 -3.058619 0.527038 -0.272871 6 6 0 -2.955529 -0.862334 -0.131446 7 1 0 -1.641775 -2.525252 0.232922 8 1 0 -2.001321 2.400001 -0.274060 9 1 0 -4.025261 0.984706 -0.474020 10 1 0 -3.842836 -1.486330 -0.225359 11 6 0 0.729005 -1.337683 0.554183 12 1 0 0.803343 -1.517973 1.646710 13 1 0 0.772052 -2.334964 0.073424 14 6 0 0.512135 1.680499 0.170533 15 1 0 0.331827 2.516433 0.879718 16 1 0 0.739409 2.092431 -0.837102 17 8 0 1.710647 1.101220 0.685417 18 16 0 2.201137 -0.385665 0.056634 19 8 0 2.216711 -0.326238 -1.405964 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1463157 0.7376368 0.6162180 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1497171248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\end_pm6_min1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000147 0.000173 -0.000281 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) = -0.780062553071E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000235139 -0.000104188 0.000016431 2 6 -0.000143606 -0.000093465 -0.000006797 3 6 0.000032246 0.000063072 -0.000107395 4 6 0.000152389 -0.000118837 0.000013831 5 6 -0.000189405 -0.000112602 0.000031744 6 6 0.000004692 0.000212453 -0.000036060 7 1 -0.000022756 0.000002515 0.000027736 8 1 -0.000013147 0.000021190 -0.000037673 9 1 0.000019914 0.000011734 -0.000010859 10 1 0.000003019 -0.000023025 0.000016003 11 6 -0.000281125 -0.000018654 0.000195079 12 1 0.000005601 -0.000015092 -0.000033294 13 1 -0.000011980 0.000026866 -0.000066564 14 6 -0.000022060 -0.000055540 0.000005955 15 1 0.000087523 0.000023609 -0.000009313 16 1 0.000004530 0.000038284 0.000082537 17 8 0.000000422 0.000120789 0.000013854 18 16 0.000113132 0.000004645 -0.000065187 19 8 0.000025472 0.000016246 -0.000030028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281125 RMS 0.000086722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199586 RMS 0.000047516 Search for a local minimum. Step number 29 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 DE= -4.05D-06 DEPred=-4.67D-06 R= 8.66D-01 TightC=F SS= 1.41D+00 RLast= 2.50D-02 DXNew= 2.3638D+00 7.5113D-02 Trust test= 8.66D-01 RLast= 2.50D-02 DXMaxT set to 1.41D+00 ITU= 1 1 1 1 1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00052 0.00373 0.01322 0.01413 0.01603 Eigenvalues --- 0.02140 0.02153 0.02156 0.02156 0.02171 Eigenvalues --- 0.02203 0.04440 0.04844 0.05435 0.06946 Eigenvalues --- 0.07252 0.09316 0.11013 0.11328 0.12061 Eigenvalues --- 0.12361 0.15291 0.15992 0.16001 0.16011 Eigenvalues --- 0.16392 0.19079 0.21998 0.22086 0.22765 Eigenvalues --- 0.23892 0.24465 0.27671 0.31468 0.32972 Eigenvalues --- 0.33712 0.33724 0.33732 0.34002 0.34943 Eigenvalues --- 0.36490 0.37392 0.37749 0.40230 0.41997 Eigenvalues --- 0.42846 0.45745 0.46554 0.48222 0.50321 Eigenvalues --- 0.55686 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-4.64342038D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16592 -0.11490 -0.05156 -0.03692 0.03746 Iteration 1 RMS(Cart)= 0.00190145 RMS(Int)= 0.00004486 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00004484 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66297 -0.00016 -0.00010 -0.00021 -0.00031 2.66266 R2 2.63240 0.00009 0.00014 0.00011 0.00024 2.63264 R3 2.05753 0.00001 -0.00003 0.00002 0.00000 2.05753 R4 2.65416 0.00009 0.00017 0.00004 0.00025 2.65441 R5 2.81660 -0.00011 0.00019 -0.00021 -0.00002 2.81658 R6 2.65814 -0.00009 -0.00012 -0.00015 -0.00025 2.65789 R7 2.84461 0.00003 -0.00022 -0.00007 -0.00027 2.84434 R8 2.63281 0.00011 0.00011 0.00014 0.00023 2.63304 R9 2.05941 0.00001 0.00001 0.00003 0.00004 2.05946 R10 2.64628 -0.00013 -0.00011 -0.00025 -0.00038 2.64590 R11 2.05652 0.00000 0.00000 -0.00001 -0.00002 2.05651 R12 2.05755 0.00000 -0.00002 -0.00001 -0.00003 2.05752 R13 2.09721 -0.00003 -0.00022 0.00007 -0.00015 2.09706 R14 2.09372 0.00002 -0.00022 0.00025 0.00003 2.09375 R15 3.44380 0.00020 0.00019 -0.00003 0.00014 3.44394 R16 2.09942 0.00004 0.00035 0.00003 0.00038 2.09980 R17 2.10148 -0.00006 0.00008 -0.00016 -0.00007 2.10141 R18 2.69715 -0.00008 0.00014 -0.00032 -0.00017 2.69698 R19 3.18842 0.00007 -0.00072 0.00014 -0.00061 3.18781 R20 2.76635 0.00003 0.00002 -0.00003 0.00000 2.76634 A1 2.10840 0.00001 0.00000 0.00010 0.00013 2.10854 A2 2.08746 0.00001 0.00016 0.00004 0.00019 2.08765 A3 2.08732 -0.00003 -0.00016 -0.00015 -0.00033 2.08699 A4 2.08058 0.00003 0.00001 0.00000 -0.00001 2.08057 A5 2.05817 -0.00005 -0.00001 -0.00041 -0.00053 2.05764 A6 2.14424 0.00002 0.00000 0.00043 0.00056 2.14479 A7 2.08641 -0.00005 -0.00004 -0.00011 -0.00018 2.08623 A8 2.15980 0.00008 -0.00016 0.00021 0.00022 2.16002 A9 2.03656 -0.00003 0.00021 -0.00008 0.00001 2.03657 A10 2.10856 0.00002 0.00004 0.00013 0.00020 2.10876 A11 2.08826 0.00001 0.00006 0.00004 0.00008 2.08834 A12 2.08636 -0.00003 -0.00010 -0.00017 -0.00028 2.08608 A13 2.08958 -0.00001 0.00000 -0.00006 -0.00007 2.08951 A14 2.09770 -0.00002 -0.00012 -0.00007 -0.00019 2.09751 A15 2.09591 0.00003 0.00012 0.00013 0.00025 2.09616 A16 2.09283 -0.00001 -0.00001 -0.00006 -0.00008 2.09276 A17 2.09607 -0.00002 -0.00013 -0.00006 -0.00019 2.09588 A18 2.09428 0.00003 0.00014 0.00012 0.00027 2.09455 A19 1.91244 0.00006 0.00012 0.00039 0.00048 1.91292 A20 1.93794 -0.00001 0.00002 -0.00054 -0.00055 1.93740 A21 1.98315 -0.00011 -0.00062 0.00024 -0.00027 1.98287 A22 1.85286 0.00001 -0.00016 0.00008 -0.00006 1.85280 A23 1.87500 0.00001 0.00037 0.00026 0.00063 1.87562 A24 1.89692 0.00004 0.00030 -0.00042 -0.00018 1.89674 A25 1.95112 0.00008 -0.00013 0.00053 0.00035 1.95147 A26 1.92802 0.00001 0.00057 0.00013 0.00066 1.92868 A27 2.00271 -0.00004 0.00021 -0.00044 -0.00004 2.00267 A28 1.91013 -0.00006 -0.00044 -0.00047 -0.00089 1.90924 A29 1.78379 -0.00002 0.00007 -0.00009 -0.00009 1.78371 A30 1.88136 0.00002 -0.00038 0.00030 -0.00013 1.88124 A31 2.05708 -0.00004 0.00068 -0.00018 0.00064 2.05772 A32 1.69490 0.00006 0.00006 0.00060 0.00079 1.69569 A33 1.87820 0.00004 -0.00037 -0.00002 -0.00038 1.87782 A34 1.91735 -0.00004 0.00021 -0.00003 0.00015 1.91750 D1 -0.00202 0.00001 0.00020 0.00047 0.00069 -0.00133 D2 3.11848 0.00001 0.00059 0.00128 0.00188 3.12036 D3 3.13626 0.00002 0.00016 0.00059 0.00075 3.13701 D4 -0.02643 0.00002 0.00055 0.00140 0.00195 -0.02448 D5 -0.00040 0.00000 -0.00004 0.00006 0.00002 -0.00038 D6 3.13889 0.00001 -0.00024 0.00020 -0.00005 3.13885 D7 -3.13868 -0.00001 0.00000 -0.00006 -0.00005 -3.13872 D8 0.00061 0.00000 -0.00020 0.00008 -0.00011 0.00050 D9 0.00158 -0.00001 -0.00025 -0.00081 -0.00107 0.00050 D10 -3.10799 -0.00002 -0.00096 -0.00165 -0.00263 -3.11062 D11 -3.11782 -0.00001 -0.00066 -0.00165 -0.00232 -3.12014 D12 0.05580 -0.00002 -0.00136 -0.00249 -0.00388 0.05192 D13 -1.43996 0.00001 -0.00085 0.00389 0.00304 -1.43692 D14 0.60125 0.00005 -0.00094 0.00391 0.00294 0.60418 D15 2.74590 0.00002 -0.00099 0.00312 0.00208 2.74798 D16 1.67970 0.00001 -0.00045 0.00473 0.00428 1.68398 D17 -2.56227 0.00005 -0.00054 0.00474 0.00417 -2.55810 D18 -0.41762 0.00002 -0.00059 0.00395 0.00331 -0.41430 D19 0.00127 0.00001 0.00015 0.00062 0.00078 0.00205 D20 -3.13837 0.00002 0.00013 0.00069 0.00082 -3.13755 D21 3.11305 0.00002 0.00080 0.00141 0.00223 3.11529 D22 -0.02658 0.00003 0.00078 0.00148 0.00228 -0.02431 D23 -2.25211 0.00002 0.00336 -0.00033 0.00301 -2.24910 D24 1.89950 0.00003 0.00360 -0.00019 0.00344 1.90294 D25 -0.23132 0.00003 0.00350 -0.00036 0.00312 -0.22821 D26 0.92067 0.00001 0.00268 -0.00115 0.00150 0.92216 D27 -1.21091 0.00002 0.00292 -0.00101 0.00193 -1.20898 D28 2.94145 0.00002 0.00282 -0.00118 0.00160 2.94306 D29 -0.00369 0.00000 0.00001 -0.00008 -0.00007 -0.00376 D30 3.14062 0.00000 -0.00003 0.00004 0.00001 3.14063 D31 3.13595 -0.00001 0.00003 -0.00015 -0.00012 3.13583 D32 -0.00293 -0.00001 -0.00001 -0.00003 -0.00004 -0.00296 D33 0.00324 0.00000 -0.00006 -0.00026 -0.00033 0.00291 D34 -3.13605 -0.00001 0.00014 -0.00040 -0.00026 -3.13631 D35 -3.14107 -0.00001 -0.00003 -0.00038 -0.00041 -3.14148 D36 0.00283 -0.00001 0.00017 -0.00052 -0.00034 0.00248 D37 0.80530 0.00002 0.00074 -0.00261 -0.00186 0.80344 D38 -1.17563 0.00002 0.00058 -0.00281 -0.00223 -1.17786 D39 -1.31306 0.00000 0.00071 -0.00344 -0.00273 -1.31580 D40 2.98919 0.00000 0.00056 -0.00364 -0.00311 2.98609 D41 2.97233 -0.00003 0.00056 -0.00346 -0.00290 2.96943 D42 0.99140 -0.00003 0.00040 -0.00366 -0.00327 0.98813 D43 0.84153 -0.00002 -0.00305 0.00123 -0.00178 0.83975 D44 2.95673 0.00005 -0.00304 0.00158 -0.00144 2.95529 D45 -1.31440 -0.00003 -0.00364 0.00113 -0.00252 -1.31693 D46 -1.06419 -0.00005 0.00098 -0.00001 0.00089 -1.06330 D47 0.88482 0.00002 0.00065 0.00022 0.00086 0.88567 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.007256 0.001800 NO RMS Displacement 0.001901 0.001200 NO Predicted change in Energy=-8.480132D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.030411 0.755751 0.015140 2 6 0 -2.621656 0.742023 0.038780 3 6 0 -1.924060 1.961178 0.030403 4 6 0 -2.641754 3.170382 -0.000718 5 6 0 -4.034949 3.173388 -0.020865 6 6 0 -4.731877 1.959029 -0.014638 7 1 0 -4.577746 -0.185470 0.017127 8 1 0 -2.102462 4.117356 -0.011099 9 1 0 -4.579704 4.115199 -0.043990 10 1 0 -5.820469 1.955818 -0.035286 11 6 0 -1.938116 -0.581139 0.098038 12 1 0 -1.908357 -0.938099 1.148355 13 1 0 -2.502644 -1.345640 -0.471550 14 6 0 -0.422609 2.065651 0.014882 15 1 0 -0.047463 2.740864 0.813658 16 1 0 -0.067720 2.430510 -0.973812 17 8 0 0.263945 0.847913 0.302292 18 16 0 -0.222633 -0.544645 -0.516070 19 8 0 -0.273495 -0.283493 -1.955575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409021 0.000000 3 C 2.426933 1.404653 0.000000 4 C 2.785510 2.428764 1.406495 0.000000 5 C 2.417910 2.812916 2.434735 1.393344 0.000000 6 C 1.393133 2.436595 2.808179 2.415819 1.400148 7 H 1.088796 2.164948 3.413257 3.874290 3.402646 8 H 3.875316 3.415396 2.163944 1.089819 2.150739 9 H 3.404572 3.901170 3.420203 2.156432 1.088256 10 H 2.155693 3.422162 3.896967 3.403026 2.161196 11 C 2.484320 1.490467 2.543255 3.818215 4.302013 12 H 2.942179 2.136062 3.107390 4.328725 4.774285 13 H 2.643252 2.152425 3.394372 4.542630 4.792983 14 C 3.838239 2.566782 1.505161 2.478968 3.778540 15 H 4.521303 3.349965 2.177846 2.752824 4.096773 16 H 4.414269 3.224735 2.162110 2.849557 4.147154 17 O 4.304933 2.899542 2.469950 3.732127 4.898241 18 S 4.058619 2.778251 3.077765 4.463089 5.348154 19 O 4.367856 3.246997 3.421552 4.621620 5.462753 6 7 8 9 10 6 C 0.000000 7 H 2.150266 0.000000 8 H 3.401795 4.964085 0.000000 9 H 2.161732 4.301104 2.477461 0.000000 10 H 1.088793 2.476332 4.300746 2.490482 0.000000 11 C 3.777598 2.670346 4.702635 5.390153 4.639675 12 H 4.209295 2.995290 5.190341 5.838973 5.008032 13 H 4.012366 2.427106 5.496953 5.858135 4.700841 14 C 4.310688 4.725750 2.651806 4.635251 5.399211 15 H 4.820899 5.451729 2.607293 4.813062 5.887665 16 H 4.785047 5.307132 2.812907 4.905176 5.848102 17 O 5.127696 4.958949 4.048131 5.852864 6.193667 18 S 5.181997 4.402308 5.052030 6.396958 6.149735 19 O 5.354747 4.735793 5.147192 6.445625 6.282591 11 12 13 14 15 11 C 0.000000 12 H 1.109717 0.000000 13 H 1.107964 1.772952 0.000000 14 C 3.051094 3.537616 4.024931 0.000000 15 H 3.888750 4.136389 4.937528 1.111166 0.000000 16 H 3.703684 4.386236 4.521109 1.112018 1.814326 17 O 2.633056 2.936760 3.614488 1.427182 1.985380 18 S 1.822455 2.401412 2.417028 2.671244 3.548722 19 O 2.660241 3.568706 2.880901 3.069758 4.106881 16 17 18 19 16 H 0.000000 17 O 2.059868 0.000000 18 S 3.014146 1.686918 0.000000 19 O 2.893443 2.582031 1.463886 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 -1.716674 -1.443891 0.127696 2 6 0 -0.558005 -0.651187 0.247898 3 6 0 -0.662495 0.741988 0.102315 4 6 0 -1.917978 1.319456 -0.159448 5 6 0 -3.058432 0.527146 -0.273538 6 6 0 -2.955756 -0.861914 -0.130755 7 1 0 -1.642561 -2.524840 0.235081 8 1 0 -2.000693 2.399806 -0.276523 9 1 0 -4.024781 0.985116 -0.475361 10 1 0 -3.843084 -1.485967 -0.223899 11 6 0 0.728830 -1.338839 0.552337 12 1 0 0.803362 -1.522947 1.644134 13 1 0 0.771306 -2.334505 0.068157 14 6 0 0.511988 1.680714 0.172270 15 1 0 0.331600 2.515392 0.883228 16 1 0 0.739567 2.095555 -0.834060 17 8 0 1.710542 1.100702 0.685984 18 16 0 2.200902 -0.385622 0.056634 19 8 0 2.217205 -0.325513 -1.405926 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1461857 0.7376706 0.6162285 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1487232675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\end_pm6_min1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000194 0.000024 0.000032 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) = -0.780074548298E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103316 -0.000043322 0.000011851 2 6 -0.000090009 -0.000065708 -0.000050850 3 6 -0.000023209 -0.000004480 -0.000017874 4 6 0.000104281 -0.000033242 0.000017131 5 6 -0.000096329 -0.000036931 0.000007308 6 6 -0.000015006 0.000094161 -0.000021559 7 1 -0.000014357 -0.000011553 0.000017385 8 1 -0.000006341 0.000013488 -0.000024810 9 1 0.000008830 0.000012199 -0.000008477 10 1 -0.000006324 -0.000011578 0.000017840 11 6 -0.000220668 0.000040655 0.000186596 12 1 0.000035061 0.000000415 -0.000028747 13 1 -0.000005781 -0.000006961 -0.000067853 14 6 0.000079499 0.000027786 -0.000003352 15 1 0.000010273 -0.000031737 -0.000035779 16 1 -0.000030906 0.000018696 0.000041785 17 8 0.000038340 0.000104642 0.000083496 18 16 0.000104980 -0.000084826 -0.000080063 19 8 0.000024351 0.000018296 -0.000044028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220668 RMS 0.000061374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183600 RMS 0.000031667 Search for a local minimum. Step number 30 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 DE= -1.20D-06 DEPred=-8.48D-07 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-02 DXNew= 2.3638D+00 4.4551D-02 Trust test= 1.41D+00 RLast= 1.49D-02 DXMaxT set to 1.41D+00 ITU= 1 1 1 1 1 1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00050 0.00350 0.01099 0.01411 0.01511 Eigenvalues --- 0.02114 0.02148 0.02155 0.02156 0.02164 Eigenvalues --- 0.02201 0.04436 0.04852 0.05366 0.06858 Eigenvalues --- 0.07276 0.09681 0.11213 0.11393 0.12072 Eigenvalues --- 0.12383 0.15055 0.15989 0.16002 0.16012 Eigenvalues --- 0.16643 0.20107 0.21998 0.22091 0.22789 Eigenvalues --- 0.24069 0.24567 0.27360 0.31494 0.33013 Eigenvalues --- 0.33711 0.33727 0.33729 0.34072 0.34752 Eigenvalues --- 0.36470 0.37233 0.38372 0.40222 0.41615 Eigenvalues --- 0.42898 0.45568 0.46068 0.46599 0.50315 Eigenvalues --- 0.55321 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-2.08585715D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.57513 -0.56680 0.00867 -0.08486 0.06786 Iteration 1 RMS(Cart)= 0.00247614 RMS(Int)= 0.00000464 Iteration 2 RMS(Cart)= 0.00000396 RMS(Int)= 0.00000334 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66266 -0.00005 -0.00019 0.00002 -0.00017 2.66249 R2 2.63264 0.00006 0.00019 0.00008 0.00028 2.63292 R3 2.05753 0.00002 0.00002 0.00004 0.00006 2.05758 R4 2.65441 0.00005 0.00007 0.00009 0.00016 2.65457 R5 2.81658 -0.00005 -0.00002 0.00011 0.00010 2.81668 R6 2.65789 -0.00003 -0.00016 -0.00001 -0.00017 2.65772 R7 2.84434 0.00006 -0.00014 0.00013 -0.00002 2.84432 R8 2.63304 0.00007 0.00018 0.00008 0.00026 2.63330 R9 2.05946 0.00001 0.00003 0.00001 0.00005 2.05950 R10 2.64590 -0.00003 -0.00019 -0.00001 -0.00020 2.64570 R11 2.05651 0.00001 0.00000 0.00001 0.00001 2.05651 R12 2.05752 0.00001 -0.00001 0.00002 0.00000 2.05752 R13 2.09706 -0.00003 -0.00010 -0.00003 -0.00013 2.09693 R14 2.09375 0.00004 0.00001 0.00019 0.00020 2.09395 R15 3.44394 0.00018 0.00030 0.00007 0.00037 3.44431 R16 2.09980 -0.00004 0.00020 -0.00016 0.00004 2.09984 R17 2.10141 -0.00004 -0.00003 -0.00007 -0.00010 2.10131 R18 2.69698 -0.00002 -0.00030 0.00014 -0.00016 2.69682 R19 3.18781 0.00010 -0.00007 0.00028 0.00022 3.18803 R20 2.76634 0.00005 0.00003 0.00004 0.00007 2.76641 A1 2.10854 0.00000 0.00007 0.00004 0.00011 2.10864 A2 2.08765 0.00000 0.00011 0.00001 0.00013 2.08778 A3 2.08699 -0.00001 -0.00019 -0.00005 -0.00023 2.08676 A4 2.08057 0.00001 0.00000 -0.00006 -0.00006 2.08051 A5 2.05764 0.00001 -0.00019 -0.00011 -0.00030 2.05734 A6 2.14479 -0.00002 0.00020 0.00016 0.00037 2.14516 A7 2.08623 -0.00001 -0.00006 0.00004 -0.00002 2.08621 A8 2.16002 0.00006 0.00010 -0.00003 0.00006 2.16007 A9 2.03657 -0.00004 -0.00003 -0.00001 -0.00003 2.03654 A10 2.10876 0.00000 0.00009 0.00000 0.00009 2.10885 A11 2.08834 0.00001 0.00008 0.00005 0.00013 2.08847 A12 2.08608 -0.00002 -0.00016 -0.00005 -0.00021 2.08586 A13 2.08951 0.00000 -0.00004 -0.00001 -0.00006 2.08945 A14 2.09751 -0.00001 -0.00011 -0.00006 -0.00017 2.09734 A15 2.09616 0.00002 0.00016 0.00007 0.00023 2.09639 A16 2.09276 -0.00001 -0.00006 0.00000 -0.00006 2.09270 A17 2.09588 -0.00001 -0.00011 -0.00005 -0.00016 2.09571 A18 2.09455 0.00002 0.00017 0.00005 0.00022 2.09477 A19 1.91292 0.00004 0.00038 0.00008 0.00046 1.91338 A20 1.93740 -0.00001 -0.00024 -0.00024 -0.00048 1.93691 A21 1.98287 -0.00002 -0.00021 0.00052 0.00032 1.98319 A22 1.85280 0.00002 0.00009 0.00017 0.00026 1.85306 A23 1.87562 -0.00003 0.00027 -0.00029 -0.00002 1.87560 A24 1.89674 0.00000 -0.00025 -0.00027 -0.00052 1.89621 A25 1.95147 0.00002 0.00044 -0.00003 0.00041 1.95188 A26 1.92868 -0.00002 0.00026 -0.00010 0.00017 1.92885 A27 2.00267 -0.00001 -0.00044 -0.00026 -0.00071 2.00196 A28 1.90924 -0.00001 -0.00058 0.00004 -0.00054 1.90870 A29 1.78371 -0.00002 -0.00011 -0.00002 -0.00012 1.78359 A30 1.88124 0.00003 0.00037 0.00039 0.00076 1.88200 A31 2.05772 -0.00004 -0.00026 -0.00037 -0.00064 2.05708 A32 1.69569 0.00001 -0.00018 0.00030 0.00013 1.69582 A33 1.87782 0.00004 0.00003 -0.00011 -0.00008 1.87774 A34 1.91750 -0.00002 -0.00005 -0.00021 -0.00026 1.91724 D1 -0.00133 0.00001 0.00053 0.00058 0.00111 -0.00022 D2 3.12036 0.00000 0.00089 0.00021 0.00109 3.12145 D3 3.13701 0.00002 0.00066 0.00063 0.00129 3.13831 D4 -0.02448 0.00001 0.00102 0.00026 0.00128 -0.02320 D5 -0.00038 0.00000 0.00000 0.00006 0.00007 -0.00031 D6 3.13885 0.00001 0.00004 0.00014 0.00018 3.13902 D7 -3.13872 0.00000 -0.00014 0.00001 -0.00012 -3.13884 D8 0.00050 0.00000 -0.00010 0.00009 -0.00001 0.00049 D9 0.00050 -0.00001 -0.00078 -0.00082 -0.00160 -0.00110 D10 -3.11062 -0.00002 -0.00159 -0.00068 -0.00227 -3.11289 D11 -3.12014 -0.00001 -0.00116 -0.00042 -0.00158 -3.12172 D12 0.05192 -0.00001 -0.00196 -0.00028 -0.00225 0.04968 D13 -1.43692 -0.00001 0.00200 0.00284 0.00484 -1.43208 D14 0.60418 0.00004 0.00220 0.00296 0.00516 0.60934 D15 2.74798 0.00001 0.00153 0.00280 0.00433 2.75231 D16 1.68398 -0.00001 0.00237 0.00245 0.00482 1.68881 D17 -2.55810 0.00003 0.00257 0.00257 0.00514 -2.55296 D18 -0.41430 0.00001 0.00190 0.00241 0.00431 -0.40999 D19 0.00205 0.00001 0.00053 0.00043 0.00096 0.00301 D20 -3.13755 0.00002 0.00068 0.00048 0.00116 -3.13639 D21 3.11529 0.00001 0.00128 0.00030 0.00158 3.11687 D22 -0.02431 0.00002 0.00143 0.00035 0.00177 -0.02253 D23 -2.24910 0.00001 0.00046 -0.00197 -0.00150 -2.25060 D24 1.90294 0.00002 0.00072 -0.00193 -0.00121 1.90173 D25 -0.22821 -0.00001 0.00034 -0.00218 -0.00183 -0.23004 D26 0.92216 0.00000 -0.00032 -0.00183 -0.00215 0.92002 D27 -1.20898 0.00002 -0.00006 -0.00179 -0.00186 -1.21084 D28 2.94306 -0.00001 -0.00044 -0.00205 -0.00248 2.94058 D29 -0.00376 0.00000 0.00000 0.00022 0.00022 -0.00355 D30 3.14063 0.00000 0.00006 -0.00003 0.00003 3.14065 D31 3.13583 0.00000 -0.00015 0.00017 0.00002 3.13585 D32 -0.00296 -0.00001 -0.00009 -0.00007 -0.00017 -0.00313 D33 0.00291 -0.00001 -0.00027 -0.00046 -0.00073 0.00218 D34 -3.13631 -0.00001 -0.00030 -0.00054 -0.00084 -3.13715 D35 -3.14148 -0.00001 -0.00033 -0.00022 -0.00054 3.14117 D36 0.00248 -0.00001 -0.00036 -0.00029 -0.00065 0.00183 D37 0.80344 0.00002 -0.00048 -0.00205 -0.00252 0.80092 D38 -1.17786 0.00002 -0.00036 -0.00191 -0.00227 -1.18013 D39 -1.31580 0.00000 -0.00101 -0.00228 -0.00329 -1.31909 D40 2.98609 0.00000 -0.00089 -0.00215 -0.00304 2.98305 D41 2.96943 -0.00001 -0.00113 -0.00219 -0.00332 2.96611 D42 0.98813 -0.00001 -0.00101 -0.00206 -0.00307 0.98506 D43 0.83975 0.00000 0.00129 0.00207 0.00336 0.84311 D44 2.95529 0.00002 0.00153 0.00188 0.00340 2.95869 D45 -1.31693 0.00001 0.00097 0.00207 0.00304 -1.31388 D46 -1.06330 -0.00001 -0.00130 -0.00002 -0.00132 -1.06462 D47 0.88567 0.00003 -0.00135 -0.00007 -0.00143 0.88424 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.011073 0.001800 NO RMS Displacement 0.002476 0.001200 NO Predicted change in Energy=-4.168626D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.030517 0.755894 0.016880 2 6 0 -2.621820 0.742021 0.038451 3 6 0 -1.924156 1.961230 0.029523 4 6 0 -2.641799 3.170348 -0.002042 5 6 0 -4.035150 3.173500 -0.020944 6 6 0 -4.732093 1.959283 -0.012734 7 1 0 -4.578091 -0.185216 0.020526 8 1 0 -2.102594 4.117383 -0.013948 9 1 0 -4.579656 4.115450 -0.044454 10 1 0 -5.820718 1.955890 -0.031605 11 6 0 -1.938699 -0.581481 0.096219 12 1 0 -1.911760 -0.941576 1.145467 13 1 0 -2.502009 -1.344008 -0.477409 14 6 0 -0.422714 2.065749 0.014682 15 1 0 -0.047655 2.742703 0.812053 16 1 0 -0.067101 2.428673 -0.974405 17 8 0 0.262796 0.848392 0.305742 18 16 0 -0.221505 -0.544493 -0.513649 19 8 0 -0.268941 -0.283164 -1.953276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408930 0.000000 3 C 2.426880 1.404736 0.000000 4 C 2.785406 2.428746 1.406404 0.000000 5 C 2.417906 2.813026 2.434839 1.393483 0.000000 6 C 1.393280 2.436718 2.808255 2.415807 1.400043 7 H 1.088825 2.164968 3.413310 3.874216 3.402569 8 H 3.875235 3.415465 2.163960 1.089843 2.150753 9 H 3.404692 3.901283 3.420207 2.156457 1.088260 10 H 2.155728 3.422183 3.897045 3.403132 2.161236 11 C 2.484063 1.490520 2.543627 3.818406 4.302176 12 H 2.940109 2.136392 3.109947 4.331011 4.775264 13 H 2.643907 2.152205 3.393449 4.541468 4.792365 14 C 3.838224 2.566882 1.505149 2.478861 3.778633 15 H 4.521382 3.350748 2.178144 2.752311 4.096290 16 H 4.414691 3.224478 2.162181 2.850375 4.148405 17 O 4.304014 2.898926 2.469305 3.731338 4.897468 18 S 4.059684 2.778749 3.077776 4.463138 5.348842 19 O 4.371568 3.248696 3.421774 4.622176 5.465049 6 7 8 9 10 6 C 0.000000 7 H 2.150278 0.000000 8 H 3.401715 4.964034 0.000000 9 H 2.161782 4.301157 2.477250 0.000000 10 H 1.088794 2.476121 4.300791 2.490802 0.000000 11 C 3.777619 2.670047 4.703011 5.390325 4.639468 12 H 4.208407 2.991136 5.193624 5.840128 5.006073 13 H 4.012596 2.429168 5.495555 5.857452 4.701266 14 C 4.310781 4.725890 2.651794 4.635184 5.399320 15 H 4.820579 5.451979 2.606683 4.812180 5.887197 16 H 4.786155 5.307667 2.813796 4.906442 5.849487 17 O 5.126834 4.958214 4.047663 5.851978 6.192698 18 S 5.183166 4.403892 5.051859 6.397553 6.151054 19 O 5.358544 4.740703 5.146658 6.447764 6.287163 11 12 13 14 15 11 C 0.000000 12 H 1.109646 0.000000 13 H 1.108069 1.773153 0.000000 14 C 3.051669 3.541178 4.023937 0.000000 15 H 3.890843 4.142459 4.938398 1.111187 0.000000 16 H 3.702720 4.388075 4.517621 1.111965 1.813952 17 O 2.633442 2.939016 3.614428 1.427095 1.985231 18 S 1.822652 2.401521 2.416865 2.670765 3.548713 19 O 2.660360 3.568553 2.879265 3.068208 4.105104 16 17 18 19 16 H 0.000000 17 O 2.060315 0.000000 18 S 3.012615 1.687032 0.000000 19 O 2.890153 2.581923 1.463923 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 -1.717586 -1.443693 0.127759 2 6 0 -0.558350 -0.651736 0.246335 3 6 0 -0.662388 0.741624 0.101393 4 6 0 -1.917620 1.319576 -0.160019 5 6 0 -3.058701 0.527809 -0.273313 6 6 0 -2.956743 -0.861120 -0.129782 7 1 0 -1.644236 -2.524656 0.235827 8 1 0 -1.999957 2.399915 -0.277690 9 1 0 -4.024790 0.986435 -0.474914 10 1 0 -3.844440 -1.484867 -0.221465 11 6 0 0.728424 -1.340638 0.548454 12 1 0 0.802738 -1.529939 1.639306 13 1 0 0.770987 -2.333949 0.059233 14 6 0 0.512239 1.680061 0.172525 15 1 0 0.331404 2.515448 0.882570 16 1 0 0.741423 2.094476 -0.833557 17 8 0 1.709172 1.099323 0.688951 18 16 0 2.201174 -0.385668 0.057433 19 8 0 2.219882 -0.322258 -1.404996 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1471138 0.7374332 0.6160547 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1419648666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\end_pm6_min1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000475 0.000115 0.000034 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780080263769E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013012 0.000015027 0.000000025 2 6 -0.000042752 -0.000067804 0.000006661 3 6 -0.000046724 0.000006261 0.000002247 4 6 0.000015124 0.000004319 0.000001486 5 6 -0.000008510 -0.000019853 0.000009191 6 6 0.000020446 0.000004078 -0.000011028 7 1 0.000001575 -0.000003796 0.000001211 8 1 -0.000004341 -0.000001464 -0.000004887 9 1 0.000001700 0.000001010 -0.000007505 10 1 -0.000000728 -0.000001690 0.000009136 11 6 -0.000156913 0.000045987 0.000076289 12 1 0.000026006 0.000016272 -0.000023072 13 1 -0.000002597 0.000003020 -0.000029323 14 6 0.000062165 0.000052939 0.000003956 15 1 -0.000029114 -0.000032745 -0.000022296 16 1 -0.000016102 -0.000016564 0.000009919 17 8 0.000093218 0.000052609 0.000035251 18 16 0.000054096 -0.000075636 -0.000028782 19 8 0.000020439 0.000018030 -0.000028478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156913 RMS 0.000037235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125235 RMS 0.000021266 Search for a local minimum. Step number 31 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 DE= -5.72D-07 DEPred=-4.17D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.68D-02 DXMaxT set to 1.41D+00 ITU= 0 1 1 1 1 1 1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00045 0.00329 0.01027 0.01410 0.01492 Eigenvalues --- 0.02095 0.02149 0.02155 0.02159 0.02162 Eigenvalues --- 0.02198 0.04510 0.04848 0.05373 0.06865 Eigenvalues --- 0.07259 0.09561 0.11139 0.11439 0.12039 Eigenvalues --- 0.12562 0.15024 0.15974 0.16002 0.16008 Eigenvalues --- 0.16484 0.20472 0.21998 0.22442 0.22868 Eigenvalues --- 0.23766 0.24522 0.27289 0.31602 0.32930 Eigenvalues --- 0.33698 0.33719 0.33729 0.33891 0.34492 Eigenvalues --- 0.36454 0.36900 0.38226 0.40277 0.41491 Eigenvalues --- 0.42973 0.43567 0.45842 0.46601 0.50877 Eigenvalues --- 0.54397 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-7.62800186D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29952 -0.28837 -0.05983 0.03390 0.01478 Iteration 1 RMS(Cart)= 0.00121409 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66249 -0.00003 -0.00007 -0.00002 -0.00009 2.66240 R2 2.63292 -0.00002 0.00008 -0.00004 0.00004 2.63296 R3 2.05758 0.00000 0.00002 0.00000 0.00002 2.05760 R4 2.65457 0.00002 0.00004 0.00000 0.00004 2.65460 R5 2.81668 -0.00006 -0.00003 -0.00009 -0.00012 2.81655 R6 2.65772 -0.00001 -0.00005 -0.00003 -0.00008 2.65764 R7 2.84432 0.00006 0.00003 0.00007 0.00009 2.84441 R8 2.63330 0.00000 0.00008 -0.00002 0.00006 2.63336 R9 2.05950 0.00000 0.00001 -0.00001 0.00000 2.05950 R10 2.64570 -0.00001 -0.00006 -0.00003 -0.00009 2.64561 R11 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R12 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R13 2.09693 -0.00003 -0.00004 -0.00005 -0.00009 2.09684 R14 2.09395 0.00001 0.00007 0.00005 0.00012 2.09406 R15 3.44431 0.00013 0.00019 0.00006 0.00025 3.44456 R16 2.09984 -0.00005 -0.00003 -0.00007 -0.00010 2.09974 R17 2.10131 -0.00002 -0.00005 -0.00003 -0.00007 2.10124 R18 2.69682 0.00002 -0.00007 0.00002 -0.00005 2.69677 R19 3.18803 0.00007 0.00017 0.00007 0.00023 3.18826 R20 2.76641 0.00003 0.00000 0.00005 0.00005 2.76646 A1 2.10864 0.00000 0.00002 0.00000 0.00002 2.10867 A2 2.08778 0.00000 0.00003 -0.00001 0.00002 2.08780 A3 2.08676 0.00000 -0.00005 0.00000 -0.00004 2.08671 A4 2.08051 0.00001 0.00001 -0.00002 -0.00001 2.08050 A5 2.05734 0.00001 0.00000 -0.00009 -0.00009 2.05725 A6 2.14516 -0.00002 0.00000 0.00011 0.00011 2.14527 A7 2.08621 -0.00001 -0.00002 0.00002 0.00000 2.08621 A8 2.16007 0.00002 0.00008 -0.00004 0.00004 2.16011 A9 2.03654 -0.00001 -0.00006 0.00002 -0.00004 2.03650 A10 2.10885 -0.00001 0.00002 -0.00002 0.00000 2.10885 A11 2.08847 0.00001 0.00005 0.00002 0.00006 2.08853 A12 2.08586 0.00000 -0.00007 0.00000 -0.00006 2.08580 A13 2.08945 0.00001 -0.00001 0.00001 -0.00001 2.08945 A14 2.09734 0.00000 -0.00005 -0.00001 -0.00007 2.09728 A15 2.09639 0.00000 0.00006 0.00001 0.00007 2.09646 A16 2.09270 0.00000 -0.00002 0.00001 -0.00001 2.09269 A17 2.09571 0.00000 -0.00004 -0.00002 -0.00006 2.09566 A18 2.09477 0.00000 0.00006 0.00001 0.00007 2.09484 A19 1.91338 0.00002 0.00019 -0.00005 0.00014 1.91353 A20 1.93691 -0.00002 -0.00007 -0.00018 -0.00026 1.93666 A21 1.98319 0.00001 -0.00007 0.00041 0.00034 1.98353 A22 1.85306 0.00002 0.00015 0.00009 0.00025 1.85331 A23 1.87560 -0.00003 -0.00004 -0.00016 -0.00020 1.87540 A24 1.89621 0.00000 -0.00015 -0.00013 -0.00028 1.89593 A25 1.95188 -0.00001 0.00010 -0.00007 0.00003 1.95191 A26 1.92885 -0.00001 -0.00002 -0.00001 -0.00004 1.92881 A27 2.00196 0.00002 -0.00010 -0.00008 -0.00018 2.00178 A28 1.90870 0.00002 -0.00012 0.00015 0.00003 1.90872 A29 1.78359 -0.00001 -0.00005 0.00006 0.00001 1.78360 A30 1.88200 0.00000 0.00020 -0.00003 0.00017 1.88217 A31 2.05708 -0.00005 -0.00023 -0.00021 -0.00044 2.05664 A32 1.69582 0.00001 -0.00005 0.00026 0.00021 1.69603 A33 1.87774 0.00002 0.00008 -0.00005 0.00003 1.87777 A34 1.91724 -0.00001 -0.00003 -0.00029 -0.00033 1.91691 D1 -0.00022 0.00000 0.00030 0.00002 0.00032 0.00009 D2 3.12145 0.00001 0.00032 0.00022 0.00054 3.12200 D3 3.13831 0.00000 0.00037 -0.00002 0.00035 3.13866 D4 -0.02320 0.00001 0.00039 0.00019 0.00058 -0.02262 D5 -0.00031 0.00000 0.00005 0.00002 0.00007 -0.00024 D6 3.13902 0.00000 0.00011 0.00005 0.00016 3.13919 D7 -3.13884 0.00000 -0.00002 0.00006 0.00004 -3.13881 D8 0.00049 0.00000 0.00005 0.00009 0.00013 0.00062 D9 -0.00110 0.00000 -0.00047 -0.00005 -0.00053 -0.00163 D10 -3.11289 0.00000 -0.00068 0.00002 -0.00066 -3.11355 D11 -3.12172 -0.00001 -0.00050 -0.00027 -0.00076 -3.12249 D12 0.04968 -0.00001 -0.00070 -0.00020 -0.00090 0.04878 D13 -1.43208 -0.00001 0.00058 0.00148 0.00206 -1.43002 D14 0.60934 0.00001 0.00084 0.00146 0.00230 0.61165 D15 2.75231 0.00001 0.00054 0.00145 0.00199 2.75430 D16 1.68881 0.00000 0.00060 0.00170 0.00230 1.69111 D17 -2.55296 0.00002 0.00086 0.00168 0.00254 -2.55042 D18 -0.40999 0.00001 0.00057 0.00166 0.00222 -0.40776 D19 0.00301 0.00000 0.00031 0.00005 0.00036 0.00337 D20 -3.13639 0.00001 0.00037 0.00009 0.00046 -3.13594 D21 3.11687 0.00000 0.00050 -0.00001 0.00049 3.11735 D22 -0.02253 0.00000 0.00056 0.00002 0.00058 -0.02195 D23 -2.25060 -0.00001 0.00024 -0.00136 -0.00112 -2.25172 D24 1.90173 -0.00001 0.00035 -0.00150 -0.00115 1.90058 D25 -0.23004 -0.00001 0.00018 -0.00138 -0.00121 -0.23125 D26 0.92002 0.00000 0.00005 -0.00130 -0.00125 0.91876 D27 -1.21084 0.00000 0.00015 -0.00143 -0.00128 -1.21212 D28 2.94058 -0.00001 -0.00002 -0.00132 -0.00134 2.93924 D29 -0.00355 0.00000 0.00004 -0.00001 0.00003 -0.00352 D30 3.14065 0.00000 0.00000 0.00015 0.00015 3.14080 D31 3.13585 0.00000 -0.00002 -0.00005 -0.00007 3.13579 D32 -0.00313 0.00000 -0.00006 0.00011 0.00005 -0.00308 D33 0.00218 0.00000 -0.00022 -0.00002 -0.00024 0.00194 D34 -3.13715 0.00000 -0.00029 -0.00005 -0.00034 -3.13749 D35 3.14117 -0.00001 -0.00018 -0.00019 -0.00036 3.14080 D36 0.00183 -0.00001 -0.00024 -0.00022 -0.00046 0.00138 D37 0.80092 0.00001 -0.00001 -0.00147 -0.00149 0.79943 D38 -1.18013 0.00002 0.00002 -0.00125 -0.00123 -1.18135 D39 -1.31909 0.00000 -0.00018 -0.00157 -0.00175 -1.32083 D40 2.98305 0.00001 -0.00014 -0.00134 -0.00149 2.98156 D41 2.96611 0.00000 -0.00027 -0.00153 -0.00179 2.96432 D42 0.98506 0.00000 -0.00023 -0.00130 -0.00153 0.98353 D43 0.84311 0.00000 0.00036 0.00119 0.00156 0.84466 D44 2.95869 -0.00001 0.00039 0.00110 0.00150 2.96019 D45 -1.31388 0.00000 0.00031 0.00129 0.00160 -1.31228 D46 -1.06462 0.00002 -0.00044 0.00022 -0.00022 -1.06485 D47 0.88424 0.00004 -0.00038 0.00020 -0.00018 0.88406 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005413 0.001800 NO RMS Displacement 0.001214 0.001200 NO Predicted change in Energy=-1.071046D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.030631 0.755977 0.017618 2 6 0 -2.621972 0.742032 0.038424 3 6 0 -1.924259 1.961233 0.029255 4 6 0 -2.641839 3.170337 -0.002428 5 6 0 -4.035230 3.173545 -0.020782 6 6 0 -4.732194 1.959401 -0.011859 7 1 0 -4.578280 -0.185098 0.021785 8 1 0 -2.102656 4.117375 -0.014952 9 1 0 -4.579639 4.115544 -0.044529 10 1 0 -5.820832 1.955979 -0.029980 11 6 0 -1.939032 -0.581525 0.095370 12 1 0 -1.913399 -0.943090 1.144095 13 1 0 -2.501737 -1.343069 -0.480274 14 6 0 -0.422769 2.065765 0.014438 15 1 0 -0.047800 2.743750 0.810900 16 1 0 -0.067104 2.427341 -0.975079 17 8 0 0.262496 0.848741 0.307327 18 16 0 -0.220909 -0.544486 -0.512267 19 8 0 -0.266397 -0.283174 -1.951988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408881 0.000000 3 C 2.426846 1.404756 0.000000 4 C 2.785369 2.428729 1.406362 0.000000 5 C 2.417878 2.813015 2.434831 1.393516 0.000000 6 C 1.393302 2.436709 2.808237 2.415790 1.399995 7 H 1.088834 2.164945 3.413301 3.874188 3.402528 8 H 3.875197 3.415477 2.163961 1.089843 2.150743 9 H 3.404697 3.901271 3.420167 2.156446 1.088259 10 H 2.155711 3.422140 3.897026 3.403148 2.161232 11 C 2.483896 1.490454 2.543661 3.818372 4.302103 12 H 2.939123 2.136404 3.110961 4.331907 4.775540 13 H 2.644127 2.152011 3.392863 4.540793 4.791924 14 C 3.838258 2.566971 1.505198 2.478837 3.778663 15 H 4.521446 3.351113 2.178164 2.751820 4.095853 16 H 4.414572 3.224098 2.162167 2.850851 4.148919 17 O 4.303890 2.898940 2.469182 3.731074 4.897225 18 S 4.060291 2.779118 3.077869 4.463267 5.349239 19 O 4.373630 3.249850 3.422162 4.622796 5.466495 6 7 8 9 10 6 C 0.000000 7 H 2.150278 0.000000 8 H 3.401667 4.964005 0.000000 9 H 2.161780 4.301153 2.477161 0.000000 10 H 1.088794 2.476050 4.300778 2.490882 0.000000 11 C 3.777506 2.669869 4.703043 5.390253 4.639289 12 H 4.207884 2.989268 5.194951 5.840500 5.005105 13 H 4.012563 2.430019 5.494747 5.856962 4.701369 14 C 4.310818 4.725962 2.651790 4.635153 5.399362 15 H 4.820341 5.452165 2.606014 4.811563 5.886897 16 H 4.786421 5.307475 2.814521 4.907028 5.849853 17 O 5.126634 4.958172 4.047441 5.851673 6.192465 18 S 5.183778 4.404663 5.051856 6.397905 6.151753 19 O 5.360652 4.743178 5.146726 6.449122 6.289648 11 12 13 14 15 11 C 0.000000 12 H 1.109600 0.000000 13 H 1.108130 1.773330 0.000000 14 C 3.051844 3.542784 4.023307 0.000000 15 H 3.891811 4.145391 4.938727 1.111133 0.000000 16 H 3.701790 4.388566 4.515337 1.111926 1.813894 17 O 2.633877 2.940299 3.614599 1.427067 1.985178 18 S 1.822784 2.401447 2.416803 2.670502 3.548695 19 O 2.660525 3.568450 2.878553 3.067377 4.104096 16 17 18 19 16 H 0.000000 17 O 2.060384 0.000000 18 S 3.011579 1.687156 0.000000 19 O 2.888072 2.581756 1.463950 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 -1.718138 -1.443606 0.127642 2 6 0 -0.558648 -0.652022 0.245643 3 6 0 -0.662404 0.741411 0.101012 4 6 0 -1.917499 1.319673 -0.160148 5 6 0 -3.058858 0.528200 -0.273087 6 6 0 -2.957261 -0.860691 -0.129406 7 1 0 -1.645101 -2.524590 0.235793 8 1 0 -1.999612 2.400008 -0.278011 9 1 0 -4.024812 0.987130 -0.474639 10 1 0 -3.845166 -1.484231 -0.220484 11 6 0 0.728049 -1.341461 0.546540 12 1 0 0.802274 -1.533179 1.636929 13 1 0 0.770635 -2.333615 0.054841 14 6 0 0.512408 1.679675 0.172395 15 1 0 0.331265 2.515534 0.881721 16 1 0 0.742396 2.093328 -0.833774 17 8 0 1.708663 1.098840 0.690201 18 16 0 2.201314 -0.385775 0.057974 19 8 0 2.221487 -0.320723 -1.404390 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1476556 0.7372849 0.6159351 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1375070988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\end_pm6_min1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000215 0.000066 0.000026 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780081774054E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024198 0.000013554 0.000000601 2 6 -0.000009509 -0.000026864 0.000002106 3 6 -0.000020280 0.000008302 0.000009930 4 6 -0.000008053 0.000019830 -0.000000905 5 6 0.000011486 0.000002604 -0.000003872 6 6 0.000006909 -0.000016481 0.000000707 7 1 0.000003136 -0.000001823 -0.000002184 8 1 -0.000000873 -0.000002542 0.000003288 9 1 -0.000002607 -0.000000005 -0.000000503 10 1 -0.000001845 0.000002247 0.000002512 11 6 -0.000086706 0.000001966 0.000025685 12 1 0.000014921 0.000008533 -0.000009892 13 1 0.000004768 0.000004393 -0.000005776 14 6 0.000018837 0.000041789 -0.000006630 15 1 -0.000022893 -0.000016610 -0.000005352 16 1 -0.000005175 -0.000009030 -0.000007293 17 8 0.000075880 0.000004110 0.000020400 18 16 0.000035747 -0.000044208 -0.000010871 19 8 0.000010456 0.000010236 -0.000011951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086706 RMS 0.000020875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074765 RMS 0.000012812 Search for a local minimum. Step number 32 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 DE= -1.51D-07 DEPred=-1.07D-07 R= 1.41D+00 Trust test= 1.41D+00 RLast= 8.16D-03 DXMaxT set to 1.41D+00 ITU= 0 0 1 1 1 1 1 1 0 -1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00039 0.00329 0.01193 0.01440 0.01497 Eigenvalues --- 0.02099 0.02146 0.02154 0.02157 0.02169 Eigenvalues --- 0.02202 0.04497 0.04801 0.05506 0.06585 Eigenvalues --- 0.07003 0.09501 0.11019 0.11375 0.11774 Eigenvalues --- 0.12488 0.15010 0.15703 0.16002 0.16005 Eigenvalues --- 0.16095 0.18932 0.21995 0.22094 0.22704 Eigenvalues --- 0.24177 0.24475 0.27062 0.31402 0.32054 Eigenvalues --- 0.33453 0.33713 0.33731 0.33743 0.34354 Eigenvalues --- 0.35796 0.36586 0.37565 0.40573 0.41358 Eigenvalues --- 0.42897 0.43506 0.45919 0.46622 0.49729 Eigenvalues --- 0.53677 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-3.20505488D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.87746 -0.93239 -0.10480 0.18910 -0.02938 Iteration 1 RMS(Cart)= 0.00146339 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66240 0.00001 -0.00002 0.00004 0.00002 2.66242 R2 2.63296 -0.00001 -0.00001 0.00001 0.00000 2.63296 R3 2.05760 0.00000 0.00001 -0.00001 0.00001 2.05760 R4 2.65460 0.00002 -0.00001 0.00002 0.00002 2.65462 R5 2.81655 0.00000 -0.00009 0.00008 -0.00001 2.81655 R6 2.65764 0.00001 -0.00003 0.00002 0.00000 2.65764 R7 2.84441 0.00004 0.00011 -0.00001 0.00010 2.84451 R8 2.63336 0.00000 0.00001 0.00001 0.00002 2.63338 R9 2.05950 0.00000 -0.00001 0.00000 -0.00001 2.05950 R10 2.64561 0.00001 -0.00002 0.00000 -0.00001 2.64560 R11 2.05651 0.00000 0.00000 0.00000 0.00001 2.05652 R12 2.05752 0.00000 0.00000 0.00000 0.00001 2.05753 R13 2.09684 -0.00001 -0.00006 0.00003 -0.00003 2.09681 R14 2.09406 0.00000 0.00007 0.00000 0.00008 2.09414 R15 3.44456 0.00007 0.00018 0.00002 0.00020 3.44476 R16 2.09974 -0.00002 -0.00013 0.00001 -0.00011 2.09962 R17 2.10124 0.00000 -0.00004 0.00003 -0.00002 2.10122 R18 2.69677 0.00004 0.00001 0.00010 0.00010 2.69687 R19 3.18826 0.00004 0.00022 0.00002 0.00025 3.18851 R20 2.76646 0.00001 0.00005 -0.00001 0.00004 2.76650 A1 2.10867 0.00000 0.00000 0.00001 0.00001 2.10868 A2 2.08780 0.00000 -0.00001 -0.00001 -0.00002 2.08778 A3 2.08671 0.00000 0.00001 -0.00001 0.00001 2.08672 A4 2.08050 0.00000 -0.00002 -0.00002 -0.00004 2.08046 A5 2.05725 0.00001 -0.00001 -0.00007 -0.00008 2.05717 A6 2.14527 -0.00001 0.00002 0.00009 0.00011 2.14538 A7 2.08621 0.00000 0.00003 0.00000 0.00003 2.08625 A8 2.16011 0.00000 -0.00002 0.00000 -0.00003 2.16009 A9 2.03650 0.00000 -0.00002 0.00001 -0.00001 2.03649 A10 2.10885 0.00000 -0.00003 0.00001 -0.00002 2.10884 A11 2.08853 0.00000 0.00003 -0.00001 0.00002 2.08855 A12 2.08580 0.00000 0.00000 0.00000 -0.00001 2.08579 A13 2.08945 0.00000 0.00001 0.00000 0.00000 2.08945 A14 2.09728 0.00000 -0.00002 0.00001 -0.00001 2.09727 A15 2.09646 0.00000 0.00002 -0.00001 0.00001 2.09647 A16 2.09269 0.00000 0.00001 0.00000 0.00001 2.09270 A17 2.09566 0.00000 -0.00002 0.00001 -0.00001 2.09565 A18 2.09484 0.00000 0.00001 -0.00001 0.00000 2.09483 A19 1.91353 0.00001 0.00003 -0.00004 0.00000 1.91352 A20 1.93666 -0.00001 -0.00013 -0.00007 -0.00020 1.93646 A21 1.98353 0.00001 0.00037 0.00014 0.00050 1.98404 A22 1.85331 0.00001 0.00019 -0.00001 0.00018 1.85349 A23 1.87540 -0.00002 -0.00026 -0.00002 -0.00028 1.87512 A24 1.89593 0.00000 -0.00022 -0.00001 -0.00023 1.89570 A25 1.95191 -0.00002 -0.00006 -0.00005 -0.00010 1.95180 A26 1.92881 -0.00001 -0.00011 0.00004 -0.00007 1.92874 A27 2.00178 0.00002 -0.00011 -0.00003 -0.00014 2.00164 A28 1.90872 0.00001 0.00017 0.00003 0.00019 1.90892 A29 1.78360 0.00000 0.00005 -0.00006 -0.00002 1.78359 A30 1.88217 0.00000 0.00009 0.00008 0.00017 1.88234 A31 2.05664 -0.00003 -0.00033 -0.00018 -0.00051 2.05613 A32 1.69603 0.00000 0.00007 0.00027 0.00034 1.69638 A33 1.87777 0.00000 0.00004 -0.00005 -0.00001 1.87776 A34 1.91691 -0.00001 -0.00030 -0.00007 -0.00037 1.91654 D1 0.00009 0.00000 0.00013 0.00002 0.00015 0.00024 D2 3.12200 0.00000 0.00016 -0.00008 0.00007 3.12207 D3 3.13866 0.00000 0.00013 0.00002 0.00015 3.13881 D4 -0.02262 0.00000 0.00016 -0.00008 0.00008 -0.02254 D5 -0.00024 0.00000 0.00005 -0.00001 0.00004 -0.00020 D6 3.13919 0.00000 0.00012 0.00000 0.00012 3.13931 D7 -3.13881 0.00000 0.00005 -0.00001 0.00003 -3.13878 D8 0.00062 0.00000 0.00011 0.00000 0.00011 0.00073 D9 -0.00163 0.00000 -0.00022 0.00002 -0.00020 -0.00183 D10 -3.11355 0.00000 -0.00010 -0.00010 -0.00020 -3.11374 D11 -3.12249 0.00000 -0.00026 0.00013 -0.00012 -3.12261 D12 0.04878 0.00000 -0.00013 0.00001 -0.00012 0.04866 D13 -1.43002 -0.00001 0.00123 0.00109 0.00232 -1.42769 D14 0.61165 0.00000 0.00141 0.00102 0.00243 0.61407 D15 2.75430 0.00001 0.00129 0.00105 0.00235 2.75664 D16 1.69111 0.00000 0.00126 0.00099 0.00225 1.69335 D17 -2.55042 0.00001 0.00144 0.00091 0.00235 -2.54807 D18 -0.40776 0.00001 0.00133 0.00094 0.00227 -0.40550 D19 0.00337 0.00000 0.00015 -0.00008 0.00007 0.00344 D20 -3.13594 0.00000 0.00022 -0.00020 0.00002 -3.13591 D21 3.11735 0.00000 0.00003 0.00004 0.00007 3.11742 D22 -0.02195 0.00000 0.00010 -0.00008 0.00002 -0.02193 D23 -2.25172 -0.00001 -0.00132 -0.00078 -0.00210 -2.25382 D24 1.90058 -0.00001 -0.00142 -0.00081 -0.00222 1.89836 D25 -0.23125 -0.00001 -0.00137 -0.00091 -0.00228 -0.23353 D26 0.91876 0.00000 -0.00120 -0.00090 -0.00209 0.91667 D27 -1.21212 0.00000 -0.00129 -0.00092 -0.00222 -1.21433 D28 2.93924 -0.00001 -0.00125 -0.00103 -0.00228 2.93696 D29 -0.00352 0.00000 0.00003 0.00009 0.00012 -0.00340 D30 3.14080 0.00000 0.00014 -0.00009 0.00004 3.14085 D31 3.13579 0.00000 -0.00004 0.00021 0.00016 3.13595 D32 -0.00308 0.00000 0.00006 0.00003 0.00009 -0.00298 D33 0.00194 0.00000 -0.00013 -0.00004 -0.00017 0.00177 D34 -3.13749 0.00000 -0.00020 -0.00005 -0.00025 -3.13774 D35 3.14080 0.00000 -0.00023 0.00014 -0.00010 3.14070 D36 0.00138 0.00000 -0.00030 0.00012 -0.00018 0.00120 D37 0.79943 0.00000 -0.00106 -0.00088 -0.00194 0.79750 D38 -1.18135 0.00001 -0.00077 -0.00090 -0.00167 -1.18302 D39 -1.32083 0.00000 -0.00115 -0.00091 -0.00206 -1.32290 D40 2.98156 0.00001 -0.00086 -0.00093 -0.00179 2.97977 D41 2.96432 0.00000 -0.00113 -0.00089 -0.00201 2.96231 D42 0.98353 0.00001 -0.00084 -0.00090 -0.00174 0.98179 D43 0.84466 0.00000 0.00136 0.00066 0.00202 0.84669 D44 2.96019 -0.00001 0.00127 0.00055 0.00181 2.96201 D45 -1.31228 0.00000 0.00151 0.00058 0.00209 -1.31020 D46 -1.06485 0.00002 -0.00011 0.00017 0.00006 -1.06479 D47 0.88406 0.00002 -0.00012 0.00021 0.00009 0.88415 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006311 0.001800 NO RMS Displacement 0.001463 0.001200 NO Predicted change in Energy=-5.023910D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.030819 0.756118 0.017967 2 6 0 -2.622140 0.742112 0.038105 3 6 0 -1.924422 1.961321 0.028916 4 6 0 -2.641967 3.170454 -0.002364 5 6 0 -4.035374 3.173692 -0.020217 6 6 0 -4.732360 1.959568 -0.011047 7 1 0 -4.578491 -0.184947 0.022299 8 1 0 -2.102779 4.117484 -0.014925 9 1 0 -4.579767 4.115710 -0.043697 10 1 0 -5.821012 1.956177 -0.028540 11 6 0 -1.939334 -0.581536 0.094488 12 1 0 -1.915386 -0.944403 1.142784 13 1 0 -2.501258 -1.342196 -0.483164 14 6 0 -0.422881 2.065817 0.013661 15 1 0 -0.047911 2.745320 0.808742 16 1 0 -0.067440 2.425354 -0.976670 17 8 0 0.262272 0.849273 0.309063 18 16 0 -0.220054 -0.544684 -0.510193 19 8 0 -0.263057 -0.284058 -1.950133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408892 0.000000 3 C 2.426838 1.404765 0.000000 4 C 2.785380 2.428761 1.406361 0.000000 5 C 2.417880 2.813043 2.434826 1.393525 0.000000 6 C 1.393304 2.436728 2.808223 2.415795 1.399989 7 H 1.088837 2.164947 3.413296 3.874203 3.402534 8 H 3.875204 3.415507 2.163972 1.089838 2.150743 9 H 3.404703 3.901302 3.420164 2.156452 1.088261 10 H 2.155713 3.422160 3.897017 3.403158 2.161230 11 C 2.483844 1.490452 2.543745 3.818442 4.302125 12 H 2.938033 2.136387 3.111915 4.332590 4.775523 13 H 2.644543 2.151899 3.392372 4.540371 4.791771 14 C 3.838300 2.567009 1.505250 2.478875 3.778709 15 H 4.521704 3.351624 2.178091 2.750956 4.095185 16 H 4.414071 3.223285 2.162155 2.851777 4.149616 17 O 4.303957 2.899093 2.469163 3.730881 4.897052 18 S 4.061154 2.779657 3.078241 4.463833 5.350053 19 O 4.376233 3.251368 3.423229 4.624572 5.469094 6 7 8 9 10 6 C 0.000000 7 H 2.150287 0.000000 8 H 3.401663 4.964015 0.000000 9 H 2.161781 4.301163 2.477156 0.000000 10 H 1.088798 2.476056 4.300778 2.490883 0.000000 11 C 3.777478 2.669765 4.703134 5.390278 4.639240 12 H 4.207103 2.987372 5.195970 5.840497 5.003926 13 H 4.012774 2.430970 5.494191 5.856796 4.701778 14 C 4.310860 4.726004 2.651832 4.635198 5.399410 15 H 4.820117 5.452625 2.604562 4.810649 5.886637 16 H 4.786529 5.306712 2.816178 4.908038 5.850014 17 O 5.126556 4.958310 4.047177 5.851444 6.192380 18 S 5.184721 4.405557 5.052302 6.398749 6.152807 19 O 5.363635 4.745870 5.148123 6.451856 6.293015 11 12 13 14 15 11 C 0.000000 12 H 1.109582 0.000000 13 H 1.108171 1.773469 0.000000 14 C 3.051989 3.544561 4.022566 0.000000 15 H 3.893021 4.148868 4.939202 1.111072 0.000000 16 H 3.700372 4.388878 4.512366 1.111917 1.813962 17 O 2.634450 2.941863 3.614866 1.427122 1.985167 18 S 1.822888 2.401304 2.416743 2.670258 3.548711 19 O 2.660615 3.568247 2.877707 3.066584 4.103025 16 17 18 19 16 H 0.000000 17 O 2.060547 0.000000 18 S 3.010319 1.687286 0.000000 19 O 2.885621 2.581546 1.463969 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 -1.718744 -1.443633 0.127138 2 6 0 -0.559000 -0.652315 0.244559 3 6 0 -0.662621 0.741185 0.100386 4 6 0 -1.917738 1.319754 -0.159978 5 6 0 -3.059306 0.528505 -0.272497 6 6 0 -2.957906 -0.860419 -0.129055 7 1 0 -1.645859 -2.524652 0.235077 8 1 0 -1.999735 2.400130 -0.277502 9 1 0 -4.025277 0.987659 -0.473473 10 1 0 -3.846014 -1.483758 -0.219576 11 6 0 0.727689 -1.342197 0.544460 12 1 0 0.801477 -1.536345 1.634429 13 1 0 0.770510 -2.333196 0.050365 14 6 0 0.512433 1.679256 0.171458 15 1 0 0.330856 2.516026 0.879503 16 1 0 0.743361 2.091351 -0.835125 17 8 0 1.707998 1.098657 0.691271 18 16 0 2.201616 -0.385759 0.058985 19 8 0 2.224000 -0.319392 -1.403307 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1484624 0.7370321 0.6157060 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1266520651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\end_pm6_min1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000173 0.000095 -0.000001 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) = -0.780082558290E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016790 0.000010432 -0.000000810 2 6 0.000008991 -0.000004483 0.000005490 3 6 -0.000000702 -0.000003499 0.000005758 4 6 -0.000018199 0.000009655 -0.000000723 5 6 0.000018580 0.000006303 -0.000000347 6 6 0.000005312 -0.000020721 0.000002727 7 1 0.000002996 0.000000415 -0.000002329 8 1 0.000000944 -0.000001863 0.000001783 9 1 -0.000002124 -0.000001280 0.000000197 10 1 0.000000069 0.000001980 -0.000002301 11 6 -0.000042449 -0.000003266 -0.000001472 12 1 0.000001778 0.000002679 -0.000003636 13 1 0.000008851 0.000008233 0.000007354 14 6 -0.000008320 0.000004100 -0.000004774 15 1 -0.000001380 0.000000761 0.000004191 16 1 0.000003780 -0.000005182 -0.000004189 17 8 0.000014997 -0.000002666 -0.000008009 18 16 0.000022248 -0.000006623 0.000008770 19 8 0.000001418 0.000005024 -0.000007681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042449 RMS 0.000009464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026769 RMS 0.000004600 Search for a local minimum. Step number 33 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 DE= -7.84D-08 DEPred=-5.02D-08 R= 1.56D+00 Trust test= 1.56D+00 RLast= 9.80D-03 DXMaxT set to 1.41D+00 ITU= 0 0 0 1 1 1 1 1 1 0 -1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00033 0.00325 0.01186 0.01435 0.01517 Eigenvalues --- 0.02120 0.02130 0.02152 0.02156 0.02166 Eigenvalues --- 0.02211 0.04257 0.04724 0.05395 0.06291 Eigenvalues --- 0.06907 0.09502 0.11109 0.11317 0.11912 Eigenvalues --- 0.12394 0.15106 0.15773 0.16002 0.16006 Eigenvalues --- 0.16138 0.18106 0.21923 0.22001 0.22687 Eigenvalues --- 0.24115 0.24491 0.26787 0.30988 0.32240 Eigenvalues --- 0.33338 0.33712 0.33731 0.33738 0.34208 Eigenvalues --- 0.35810 0.36750 0.37454 0.40684 0.42067 Eigenvalues --- 0.42763 0.43170 0.45949 0.46625 0.47808 Eigenvalues --- 0.52713 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-4.37272082D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.25638 -0.16911 -0.20182 0.12320 -0.00866 Iteration 1 RMS(Cart)= 0.00059754 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66242 0.00000 0.00001 0.00001 0.00002 2.66244 R2 2.63296 -0.00001 -0.00003 -0.00001 -0.00004 2.63292 R3 2.05760 0.00000 0.00000 0.00000 -0.00001 2.05760 R4 2.65462 0.00000 -0.00001 -0.00001 -0.00002 2.65460 R5 2.81655 -0.00001 -0.00002 -0.00001 -0.00003 2.81651 R6 2.65764 0.00001 0.00001 0.00001 0.00002 2.65766 R7 2.84451 0.00001 0.00003 -0.00002 0.00002 2.84453 R8 2.63338 -0.00001 -0.00002 -0.00001 -0.00003 2.63335 R9 2.05950 0.00000 -0.00001 0.00000 -0.00001 2.05949 R10 2.64560 0.00001 0.00001 0.00001 0.00002 2.64562 R11 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R12 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R13 2.09681 0.00000 0.00000 -0.00001 -0.00001 2.09680 R14 2.09414 -0.00001 0.00001 -0.00002 -0.00002 2.09412 R15 3.44476 0.00003 0.00003 0.00004 0.00007 3.44483 R16 2.09962 0.00000 -0.00004 0.00003 -0.00001 2.09961 R17 2.10122 0.00000 0.00000 0.00001 0.00001 2.10123 R18 2.69687 0.00001 0.00004 -0.00002 0.00002 2.69689 R19 3.18851 0.00000 0.00005 -0.00004 0.00001 3.18852 R20 2.76650 0.00001 0.00001 0.00003 0.00003 2.76653 A1 2.10868 0.00000 -0.00001 0.00000 0.00000 2.10867 A2 2.08778 0.00000 -0.00002 -0.00001 -0.00002 2.08776 A3 2.08672 0.00000 0.00002 0.00000 0.00002 2.08675 A4 2.08046 0.00000 0.00000 0.00000 -0.00001 2.08045 A5 2.05717 0.00000 0.00000 -0.00006 -0.00006 2.05711 A6 2.14538 0.00000 0.00000 0.00006 0.00007 2.14545 A7 2.08625 0.00000 0.00001 0.00000 0.00001 2.08626 A8 2.16009 0.00000 -0.00001 -0.00003 -0.00004 2.16005 A9 2.03649 0.00000 0.00000 0.00002 0.00002 2.03651 A10 2.10884 0.00000 -0.00001 0.00000 -0.00001 2.10882 A11 2.08855 0.00000 0.00000 -0.00001 -0.00001 2.08854 A12 2.08579 0.00000 0.00001 0.00001 0.00002 2.08582 A13 2.08945 0.00000 0.00001 0.00000 0.00000 2.08945 A14 2.09727 0.00000 0.00001 0.00001 0.00002 2.09729 A15 2.09647 0.00000 -0.00002 -0.00001 -0.00002 2.09644 A16 2.09270 0.00000 0.00001 0.00000 0.00001 2.09271 A17 2.09565 0.00000 0.00001 0.00000 0.00001 2.09566 A18 2.09483 0.00000 -0.00002 -0.00001 -0.00002 2.09481 A19 1.91352 0.00000 -0.00004 -0.00001 -0.00005 1.91348 A20 1.93646 0.00000 -0.00002 -0.00002 -0.00004 1.93642 A21 1.98404 0.00000 0.00012 0.00010 0.00022 1.98426 A22 1.85349 0.00000 0.00004 -0.00001 0.00003 1.85351 A23 1.87512 0.00000 -0.00008 -0.00001 -0.00009 1.87503 A24 1.89570 0.00000 -0.00003 -0.00006 -0.00008 1.89562 A25 1.95180 0.00000 -0.00007 0.00006 -0.00001 1.95180 A26 1.92874 0.00000 -0.00004 0.00003 0.00000 1.92874 A27 2.00164 0.00001 0.00003 -0.00009 -0.00006 2.00158 A28 1.90892 0.00000 0.00011 -0.00002 0.00008 1.90900 A29 1.78359 0.00000 0.00001 -0.00001 -0.00001 1.78358 A30 1.88234 -0.00001 -0.00003 0.00003 -0.00001 1.88233 A31 2.05613 0.00000 -0.00009 -0.00004 -0.00013 2.05601 A32 1.69638 0.00000 0.00010 0.00005 0.00015 1.69653 A33 1.87776 0.00000 0.00001 -0.00006 -0.00005 1.87771 A34 1.91654 0.00000 -0.00009 -0.00006 -0.00015 1.91639 D1 0.00024 0.00000 -0.00006 0.00000 -0.00005 0.00019 D2 3.12207 0.00000 -0.00004 0.00001 -0.00004 3.12204 D3 3.13881 0.00000 -0.00007 -0.00003 -0.00010 3.13871 D4 -0.02254 0.00000 -0.00006 -0.00002 -0.00008 -0.02262 D5 -0.00020 0.00000 0.00001 -0.00002 -0.00001 -0.00021 D6 3.13931 0.00000 0.00002 -0.00007 -0.00004 3.13926 D7 -3.13878 0.00000 0.00003 0.00001 0.00004 -3.13874 D8 0.00073 0.00000 0.00004 -0.00003 0.00001 0.00073 D9 -0.00183 0.00000 0.00008 0.00001 0.00009 -0.00174 D10 -3.11374 0.00000 0.00013 0.00012 0.00025 -3.11349 D11 -3.12261 0.00000 0.00006 0.00001 0.00007 -3.12254 D12 0.04866 0.00000 0.00012 0.00012 0.00024 0.04890 D13 -1.42769 0.00000 0.00025 0.00053 0.00078 -1.42691 D14 0.61407 0.00000 0.00026 0.00050 0.00076 0.61483 D15 2.75664 0.00000 0.00030 0.00048 0.00078 2.75742 D16 1.69335 0.00000 0.00026 0.00053 0.00079 1.69415 D17 -2.54807 0.00000 0.00027 0.00050 0.00077 -2.54730 D18 -0.40550 0.00000 0.00031 0.00048 0.00079 -0.40471 D19 0.00344 0.00000 -0.00005 -0.00002 -0.00007 0.00337 D20 -3.13591 0.00000 -0.00008 0.00002 -0.00006 -3.13597 D21 3.11742 0.00000 -0.00010 -0.00012 -0.00022 3.11720 D22 -0.02193 0.00000 -0.00013 -0.00008 -0.00021 -0.02215 D23 -2.25382 0.00000 -0.00044 -0.00063 -0.00107 -2.25489 D24 1.89836 0.00000 -0.00050 -0.00066 -0.00117 1.89720 D25 -0.23353 0.00000 -0.00045 -0.00066 -0.00112 -0.23465 D26 0.91667 0.00000 -0.00039 -0.00052 -0.00091 0.91576 D27 -1.21433 0.00000 -0.00045 -0.00056 -0.00101 -1.21534 D28 2.93696 0.00000 -0.00040 -0.00055 -0.00096 2.93600 D29 -0.00340 0.00000 0.00001 0.00000 0.00001 -0.00340 D30 3.14085 0.00000 0.00002 0.00002 0.00004 3.14089 D31 3.13595 0.00000 0.00003 -0.00003 0.00000 3.13595 D32 -0.00298 0.00000 0.00005 -0.00001 0.00003 -0.00295 D33 0.00177 0.00000 0.00002 0.00002 0.00003 0.00180 D34 -3.13774 0.00000 0.00000 0.00006 0.00006 -3.13768 D35 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D36 0.00120 0.00000 -0.00001 0.00004 0.00003 0.00123 D37 0.79750 0.00000 -0.00035 -0.00050 -0.00086 0.79664 D38 -1.18302 0.00000 -0.00029 -0.00045 -0.00074 -1.18376 D39 -1.32290 0.00000 -0.00033 -0.00055 -0.00088 -1.32377 D40 2.97977 0.00000 -0.00027 -0.00049 -0.00076 2.97901 D41 2.96231 0.00000 -0.00032 -0.00050 -0.00082 2.96149 D42 0.98179 0.00000 -0.00026 -0.00045 -0.00070 0.98109 D43 0.84669 0.00000 0.00025 0.00057 0.00083 0.84751 D44 2.96201 0.00000 0.00019 0.00059 0.00078 2.96279 D45 -1.31020 0.00000 0.00030 0.00057 0.00087 -1.30932 D46 -1.06479 0.00001 0.00016 -0.00001 0.00014 -1.06464 D47 0.88415 0.00001 0.00018 -0.00007 0.00011 0.88426 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002348 0.001800 NO RMS Displacement 0.000598 0.001200 YES Predicted change in Energy=-9.857044D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.030873 0.756175 0.017979 2 6 0 -2.622181 0.742177 0.038027 3 6 0 -1.924486 1.961389 0.028898 4 6 0 -2.642042 3.170534 -0.002122 5 6 0 -4.035434 3.173752 -0.019858 6 6 0 -4.732410 1.959608 -0.010823 7 1 0 -4.578516 -0.184904 0.022171 8 1 0 -2.102850 4.117559 -0.014578 9 1 0 -4.579862 4.115754 -0.043174 10 1 0 -5.821064 1.956230 -0.028286 11 6 0 -1.939445 -0.581496 0.094228 12 1 0 -1.916189 -0.944801 1.142384 13 1 0 -2.501062 -1.341846 -0.484114 14 6 0 -0.422939 2.065853 0.013239 15 1 0 -0.047803 2.746026 0.807660 16 1 0 -0.067696 2.424445 -0.977510 17 8 0 0.262196 0.849520 0.309609 18 16 0 -0.219715 -0.544793 -0.509296 19 8 0 -0.261814 -0.284607 -1.949360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408904 0.000000 3 C 2.426835 1.404756 0.000000 4 C 2.785388 2.428770 1.406371 0.000000 5 C 2.417878 2.813040 2.434810 1.393508 0.000000 6 C 1.393282 2.436718 2.808205 2.415793 1.400001 7 H 1.088834 2.164943 3.413282 3.874208 3.402540 8 H 3.875208 3.415506 2.163971 1.089835 2.150740 9 H 3.404689 3.901299 3.420161 2.156449 1.088262 10 H 2.155703 3.422160 3.897001 3.403145 2.161228 11 C 2.483797 1.490435 2.543768 3.818462 4.302101 12 H 2.937600 2.136334 3.112212 4.332752 4.775404 13 H 2.644638 2.151848 3.392194 4.540238 4.791707 14 C 3.838290 2.566982 1.505258 2.478906 3.778711 15 H 4.521941 3.351890 2.178087 2.750642 4.094989 16 H 4.413717 3.222846 2.162163 2.852243 4.149880 17 O 4.303975 2.899122 2.469136 3.730802 4.896961 18 S 4.061461 2.779874 3.078449 4.464141 5.350406 19 O 4.377151 3.251971 3.423811 4.625496 5.470231 6 7 8 9 10 6 C 0.000000 7 H 2.150280 0.000000 8 H 3.401669 4.964017 0.000000 9 H 2.161778 4.301155 2.477178 0.000000 10 H 1.088799 2.476071 4.300773 2.490853 0.000000 11 C 3.777420 2.669676 4.703154 5.390254 4.639184 12 H 4.206730 2.986688 5.196238 5.840370 5.003449 13 H 4.012794 2.431183 5.494009 5.856726 4.701861 14 C 4.310848 4.725972 2.651862 4.635223 5.399398 15 H 4.820157 5.452954 2.603919 4.810367 5.886690 16 H 4.786452 5.306182 2.817042 4.908478 5.849914 17 O 5.126506 4.958341 4.047051 5.851348 6.192337 18 S 5.185067 4.405806 5.052571 6.399130 6.153178 19 O 5.364760 4.746661 5.148967 6.453081 6.294214 11 12 13 14 15 11 C 0.000000 12 H 1.109578 0.000000 13 H 1.108163 1.773476 0.000000 14 C 3.052017 3.545250 4.022234 0.000000 15 H 3.893546 4.150315 4.939418 1.111066 0.000000 16 H 3.699696 4.388929 4.511059 1.111922 1.814013 17 O 2.634657 2.942527 3.614924 1.427134 1.985168 18 S 1.822927 2.401266 2.416707 2.670172 3.548721 19 O 2.660609 3.568150 2.877313 3.066336 4.102645 16 17 18 19 16 H 0.000000 17 O 2.060557 0.000000 18 S 3.009769 1.687291 0.000000 19 O 2.884638 2.581428 1.463986 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 -1.718917 -1.443667 0.126860 2 6 0 -0.559129 -0.652377 0.244181 3 6 0 -0.662759 0.741132 0.100189 4 6 0 -1.917933 1.319775 -0.159791 5 6 0 -3.059518 0.528562 -0.272184 6 6 0 -2.958100 -0.860400 -0.128993 7 1 0 -1.645995 -2.524704 0.234571 8 1 0 -1.999923 2.400169 -0.277115 9 1 0 -4.025535 0.987733 -0.472898 10 1 0 -3.846239 -1.483700 -0.219483 11 6 0 0.727546 -1.342387 0.543763 12 1 0 0.801096 -1.537391 1.633592 13 1 0 0.770492 -2.332976 0.048876 14 6 0 0.512399 1.679114 0.170872 15 1 0 0.330741 2.516415 0.878257 16 1 0 0.743692 2.090368 -0.835977 17 8 0 1.707717 1.098691 0.691481 18 16 0 2.201752 -0.385708 0.059467 19 8 0 2.225046 -0.319076 -1.402816 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488131 0.7369342 0.6156094 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1229500432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\end_pm6_min1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000036 0.000039 -0.000009 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082684834E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009414 0.000002849 -0.000000336 2 6 0.000009949 0.000006420 -0.000000704 3 6 0.000005706 -0.000005487 -0.000002505 4 6 -0.000008451 0.000004002 0.000000309 5 6 0.000007320 0.000005012 -0.000000996 6 6 -0.000001177 -0.000007829 0.000000697 7 1 0.000000559 -0.000000497 0.000000014 8 1 0.000001210 -0.000000202 0.000001121 9 1 -0.000001415 -0.000000471 0.000001352 10 1 -0.000000305 0.000001373 -0.000000966 11 6 -0.000016857 -0.000010612 0.000001429 12 1 -0.000000158 -0.000000875 0.000000118 13 1 0.000004531 0.000002723 0.000003665 14 6 -0.000009230 -0.000000618 -0.000001659 15 1 0.000003291 0.000002478 0.000001839 16 1 0.000001546 0.000001601 -0.000000813 17 8 0.000002924 -0.000004237 -0.000002466 18 16 0.000009717 0.000004070 0.000001148 19 8 0.000000254 0.000000300 -0.000001251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016857 RMS 0.000004681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010670 RMS 0.000002141 Search for a local minimum. Step number 34 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 DE= -1.27D-08 DEPred=-9.86D-09 R= 1.28D+00 Trust test= 1.28D+00 RLast= 4.05D-03 DXMaxT set to 1.41D+00 ITU= 0 0 0 0 1 1 1 1 1 1 0 -1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00032 0.00321 0.00965 0.01466 0.01497 Eigenvalues --- 0.02106 0.02145 0.02154 0.02159 0.02167 Eigenvalues --- 0.02230 0.04396 0.04710 0.05378 0.06219 Eigenvalues --- 0.06944 0.09487 0.11065 0.11493 0.12033 Eigenvalues --- 0.12516 0.15007 0.15807 0.16002 0.16013 Eigenvalues --- 0.16153 0.18830 0.21925 0.22006 0.22673 Eigenvalues --- 0.23650 0.24484 0.26473 0.30654 0.32320 Eigenvalues --- 0.33359 0.33711 0.33730 0.33732 0.34357 Eigenvalues --- 0.35925 0.36796 0.37009 0.40576 0.41273 Eigenvalues --- 0.42602 0.43192 0.45697 0.46388 0.46656 Eigenvalues --- 0.52902 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-8.66096744D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.22596 -0.16117 -0.20027 0.15882 -0.02334 Iteration 1 RMS(Cart)= 0.00012694 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66244 0.00001 0.00002 0.00001 0.00002 2.66247 R2 2.63292 0.00000 -0.00001 -0.00001 -0.00002 2.63291 R3 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R4 2.65460 0.00000 0.00000 -0.00001 -0.00001 2.65460 R5 2.81651 0.00000 0.00001 0.00000 0.00001 2.81652 R6 2.65766 0.00001 0.00001 0.00001 0.00002 2.65767 R7 2.84453 0.00000 0.00000 -0.00001 -0.00001 2.84451 R8 2.63335 0.00000 -0.00001 -0.00001 -0.00002 2.63333 R9 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R10 2.64562 0.00000 0.00001 0.00000 0.00001 2.64563 R11 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R12 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R13 2.09680 0.00000 0.00000 0.00000 0.00000 2.09680 R14 2.09412 -0.00001 -0.00001 -0.00001 -0.00002 2.09411 R15 3.44483 0.00001 0.00000 0.00003 0.00004 3.44487 R16 2.09961 0.00000 0.00000 0.00001 0.00001 2.09962 R17 2.10123 0.00000 0.00001 0.00000 0.00001 2.10124 R18 2.69689 0.00000 0.00002 0.00000 0.00002 2.69691 R19 3.18852 0.00000 -0.00001 -0.00001 -0.00002 3.18850 R20 2.76653 0.00000 0.00000 0.00000 0.00000 2.76654 A1 2.10867 0.00000 0.00000 0.00000 0.00000 2.10867 A2 2.08776 0.00000 -0.00001 0.00000 -0.00001 2.08775 A3 2.08675 0.00000 0.00001 0.00000 0.00001 2.08676 A4 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A5 2.05711 0.00000 -0.00001 -0.00001 -0.00002 2.05709 A6 2.14545 0.00000 0.00002 0.00001 0.00002 2.14547 A7 2.08626 0.00000 0.00000 -0.00001 0.00000 2.08626 A8 2.16005 0.00000 -0.00001 0.00002 0.00000 2.16005 A9 2.03651 0.00000 0.00001 -0.00001 0.00000 2.03651 A10 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A11 2.08854 0.00000 -0.00001 -0.00001 -0.00001 2.08853 A12 2.08582 0.00000 0.00001 0.00000 0.00001 2.08583 A13 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A14 2.09729 0.00000 0.00001 0.00001 0.00001 2.09730 A15 2.09644 0.00000 -0.00001 -0.00001 -0.00001 2.09643 A16 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A17 2.09566 0.00000 0.00001 0.00001 0.00001 2.09568 A18 2.09481 0.00000 -0.00001 0.00000 -0.00001 2.09480 A19 1.91348 0.00000 -0.00002 0.00002 0.00000 1.91347 A20 1.93642 0.00000 0.00000 0.00001 0.00002 1.93644 A21 1.98426 -0.00001 0.00004 -0.00002 0.00002 1.98428 A22 1.85351 0.00000 -0.00001 0.00001 0.00000 1.85351 A23 1.87503 0.00000 -0.00001 0.00000 -0.00001 1.87503 A24 1.89562 0.00000 -0.00001 -0.00001 -0.00002 1.89560 A25 1.95180 0.00000 0.00000 0.00001 0.00001 1.95181 A26 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A27 2.00158 0.00000 -0.00001 0.00001 0.00000 2.00158 A28 1.90900 0.00000 0.00001 -0.00002 0.00000 1.90900 A29 1.78358 0.00000 -0.00001 0.00000 -0.00001 1.78357 A30 1.88233 0.00000 0.00000 -0.00001 0.00000 1.88233 A31 2.05601 0.00000 -0.00002 0.00002 0.00000 2.05601 A32 1.69653 0.00000 0.00003 0.00002 0.00006 1.69658 A33 1.87771 0.00000 -0.00002 0.00000 -0.00002 1.87768 A34 1.91639 0.00000 -0.00002 0.00000 -0.00002 1.91637 D1 0.00019 0.00000 -0.00002 -0.00002 -0.00004 0.00014 D2 3.12204 0.00000 -0.00005 -0.00002 -0.00007 3.12196 D3 3.13871 0.00000 -0.00003 -0.00001 -0.00003 3.13868 D4 -0.02262 0.00000 -0.00006 0.00000 -0.00006 -0.02269 D5 -0.00021 0.00000 -0.00001 -0.00002 -0.00002 -0.00023 D6 3.13926 0.00000 -0.00002 0.00001 -0.00001 3.13925 D7 -3.13874 0.00000 0.00000 -0.00003 -0.00003 -3.13877 D8 0.00073 0.00000 -0.00001 -0.00001 -0.00002 0.00072 D9 -0.00174 0.00000 0.00004 0.00004 0.00008 -0.00165 D10 -3.11349 0.00000 0.00008 -0.00001 0.00007 -3.11342 D11 -3.12254 0.00000 0.00008 0.00004 0.00012 -3.12242 D12 0.04890 0.00000 0.00012 -0.00002 0.00010 0.04900 D13 -1.42691 0.00000 0.00016 -0.00003 0.00013 -1.42678 D14 0.61483 0.00000 0.00014 0.00000 0.00013 0.61496 D15 2.75742 0.00000 0.00016 -0.00003 0.00013 2.75755 D16 1.69415 0.00000 0.00013 -0.00003 0.00010 1.69425 D17 -2.54730 0.00000 0.00010 0.00000 0.00010 -2.54719 D18 -0.40471 0.00000 0.00013 -0.00002 0.00010 -0.40460 D19 0.00337 0.00000 -0.00004 -0.00002 -0.00006 0.00331 D20 -3.13597 0.00000 -0.00005 -0.00004 -0.00008 -3.13606 D21 3.11720 0.00000 -0.00007 0.00003 -0.00005 3.11715 D22 -0.02215 0.00000 -0.00008 0.00002 -0.00007 -0.02221 D23 -2.25489 0.00000 -0.00026 0.00007 -0.00019 -2.25508 D24 1.89720 0.00000 -0.00028 0.00009 -0.00019 1.89700 D25 -0.23465 0.00000 -0.00028 0.00009 -0.00019 -0.23484 D26 0.91576 0.00000 -0.00022 0.00002 -0.00020 0.91556 D27 -1.21534 0.00000 -0.00024 0.00003 -0.00021 -1.21555 D28 2.93600 0.00000 -0.00024 0.00003 -0.00021 2.93579 D29 -0.00340 0.00000 0.00001 -0.00001 0.00000 -0.00340 D30 3.14089 0.00000 -0.00001 -0.00001 -0.00002 3.14087 D31 3.13595 0.00000 0.00002 0.00000 0.00002 3.13597 D32 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00295 D33 0.00180 0.00000 0.00001 0.00003 0.00005 0.00184 D34 -3.13768 0.00000 0.00002 0.00001 0.00003 -3.13764 D35 3.14070 0.00000 0.00003 0.00003 0.00006 3.14076 D36 0.00123 0.00000 0.00004 0.00001 0.00005 0.00128 D37 0.79664 0.00000 -0.00018 0.00001 -0.00017 0.79647 D38 -1.18376 0.00000 -0.00016 -0.00001 -0.00017 -1.18393 D39 -1.32377 0.00000 -0.00017 0.00000 -0.00017 -1.32394 D40 2.97901 0.00000 -0.00016 -0.00001 -0.00017 2.97884 D41 2.96149 0.00000 -0.00015 0.00000 -0.00015 2.96133 D42 0.98109 0.00000 -0.00014 -0.00002 -0.00015 0.98093 D43 0.84751 0.00000 0.00019 -0.00011 0.00008 0.84759 D44 2.96279 0.00000 0.00017 -0.00009 0.00008 2.96287 D45 -1.30932 0.00000 0.00019 -0.00011 0.00007 -1.30925 D46 -1.06464 0.00000 0.00004 0.00006 0.00009 -1.06455 D47 0.88426 0.00000 0.00002 0.00007 0.00009 0.88435 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000435 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-1.528697D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4089 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3933 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4048 -DE/DX = 0.0 ! ! R5 R(2,11) 1.4904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4064 -DE/DX = 0.0 ! ! R7 R(3,14) 1.5053 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3935 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0898 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0883 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0888 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1096 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1082 -DE/DX = 0.0 ! ! R15 R(11,18) 1.8229 -DE/DX = 0.0 ! ! R16 R(14,15) 1.1111 -DE/DX = 0.0 ! ! R17 R(14,16) 1.1119 -DE/DX = 0.0 ! ! R18 R(14,17) 1.4271 -DE/DX = 0.0 ! ! R19 R(17,18) 1.6873 -DE/DX = 0.0 ! ! R20 R(18,19) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8181 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.62 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.5617 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.201 -DE/DX = 0.0 ! ! A5 A(1,2,11) 117.8637 -DE/DX = 0.0 ! ! A6 A(3,2,11) 122.925 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5339 -DE/DX = 0.0 ! ! A8 A(2,3,14) 123.7618 -DE/DX = 0.0 ! ! A9 A(4,3,14) 116.6836 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.8266 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.6647 -DE/DX = 0.0 ! ! A12 A(5,4,8) 119.5085 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.7168 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.1657 -DE/DX = 0.0 ! ! A15 A(6,5,9) 120.1173 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9033 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0727 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.0238 -DE/DX = 0.0 ! ! A19 A(2,11,12) 109.6342 -DE/DX = 0.0 ! ! A20 A(2,11,13) 110.9487 -DE/DX = 0.0 ! ! A21 A(2,11,18) 113.6896 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.1985 -DE/DX = 0.0 ! ! A23 A(12,11,18) 107.4316 -DE/DX = 0.0 ! ! A24 A(13,11,18) 108.6109 -DE/DX = 0.0 ! ! A25 A(3,14,15) 111.8298 -DE/DX = 0.0 ! ! A26 A(3,14,16) 110.5086 -DE/DX = 0.0 ! ! A27 A(3,14,17) 114.6822 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.3776 -DE/DX = 0.0 ! ! A29 A(15,14,17) 102.1916 -DE/DX = 0.0 ! ! A30 A(16,14,17) 107.8497 -DE/DX = 0.0 ! ! A31 A(14,17,18) 117.8006 -DE/DX = 0.0 ! ! A32 A(11,18,17) 97.2038 -DE/DX = 0.0 ! ! A33 A(11,18,19) 107.5846 -DE/DX = 0.0 ! ! A34 A(17,18,19) 109.801 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0106 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 178.8795 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.835 -DE/DX = 0.0 ! ! D4 D(7,1,2,11) -1.2961 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0119 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.8666 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.8364 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0421 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0995 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -178.3898 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) -178.9081 -DE/DX = 0.0 ! ! D12 D(11,2,3,14) 2.8016 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) -81.7562 -DE/DX = 0.0 ! ! D14 D(1,2,11,13) 35.2271 -DE/DX = 0.0 ! ! D15 D(1,2,11,18) 157.9885 -DE/DX = 0.0 ! ! D16 D(3,2,11,12) 97.0674 -DE/DX = 0.0 ! ! D17 D(3,2,11,13) -145.9493 -DE/DX = 0.0 ! ! D18 D(3,2,11,18) -23.1879 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 0.1931 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) -179.6781 -DE/DX = 0.0 ! ! D21 D(14,3,4,5) 178.6023 -DE/DX = 0.0 ! ! D22 D(14,3,4,8) -1.2689 -DE/DX = 0.0 ! ! D23 D(2,3,14,15) -129.1955 -DE/DX = 0.0 ! ! D24 D(2,3,14,16) 108.7013 -DE/DX = 0.0 ! ! D25 D(2,3,14,17) -13.4445 -DE/DX = 0.0 ! ! D26 D(4,3,14,15) 52.4694 -DE/DX = 0.0 ! ! D27 D(4,3,14,16) -69.6338 -DE/DX = 0.0 ! ! D28 D(4,3,14,17) 168.2204 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.1946 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 179.9595 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.6768 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.1692 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.103 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.7755 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.949 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0705 -DE/DX = 0.0 ! ! D37 D(2,11,18,17) 45.644 -DE/DX = 0.0 ! ! D38 D(2,11,18,19) -67.8245 -DE/DX = 0.0 ! ! D39 D(12,11,18,17) -75.8465 -DE/DX = 0.0 ! ! D40 D(12,11,18,19) 170.685 -DE/DX = 0.0 ! ! D41 D(13,11,18,17) 169.6806 -DE/DX = 0.0 ! ! D42 D(13,11,18,19) 56.2121 -DE/DX = 0.0 ! ! D43 D(3,14,17,18) 48.5588 -DE/DX = 0.0 ! ! D44 D(15,14,17,18) 169.7553 -DE/DX = 0.0 ! ! D45 D(16,14,17,18) -75.0188 -DE/DX = 0.0 ! ! D46 D(14,17,18,11) -60.9995 -DE/DX = 0.0 ! ! D47 D(14,17,18,19) 50.6645 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.030873 0.756175 0.017979 2 6 0 -2.622181 0.742177 0.038027 3 6 0 -1.924486 1.961389 0.028898 4 6 0 -2.642042 3.170534 -0.002122 5 6 0 -4.035434 3.173752 -0.019858 6 6 0 -4.732410 1.959608 -0.010823 7 1 0 -4.578516 -0.184904 0.022171 8 1 0 -2.102850 4.117559 -0.014578 9 1 0 -4.579862 4.115754 -0.043174 10 1 0 -5.821064 1.956230 -0.028286 11 6 0 -1.939445 -0.581496 0.094228 12 1 0 -1.916189 -0.944801 1.142384 13 1 0 -2.501062 -1.341846 -0.484114 14 6 0 -0.422939 2.065853 0.013239 15 1 0 -0.047803 2.746026 0.807660 16 1 0 -0.067696 2.424445 -0.977510 17 8 0 0.262196 0.849520 0.309609 18 16 0 -0.219715 -0.544793 -0.509296 19 8 0 -0.261814 -0.284607 -1.949360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408904 0.000000 3 C 2.426835 1.404756 0.000000 4 C 2.785388 2.428770 1.406371 0.000000 5 C 2.417878 2.813040 2.434810 1.393508 0.000000 6 C 1.393282 2.436718 2.808205 2.415793 1.400001 7 H 1.088834 2.164943 3.413282 3.874208 3.402540 8 H 3.875208 3.415506 2.163971 1.089835 2.150740 9 H 3.404689 3.901299 3.420161 2.156449 1.088262 10 H 2.155703 3.422160 3.897001 3.403145 2.161228 11 C 2.483797 1.490435 2.543768 3.818462 4.302101 12 H 2.937600 2.136334 3.112212 4.332752 4.775404 13 H 2.644638 2.151848 3.392194 4.540238 4.791707 14 C 3.838290 2.566982 1.505258 2.478906 3.778711 15 H 4.521941 3.351890 2.178087 2.750642 4.094989 16 H 4.413717 3.222846 2.162163 2.852243 4.149880 17 O 4.303975 2.899122 2.469136 3.730802 4.896961 18 S 4.061461 2.779874 3.078449 4.464141 5.350406 19 O 4.377151 3.251971 3.423811 4.625496 5.470231 6 7 8 9 10 6 C 0.000000 7 H 2.150280 0.000000 8 H 3.401669 4.964017 0.000000 9 H 2.161778 4.301155 2.477178 0.000000 10 H 1.088799 2.476071 4.300773 2.490853 0.000000 11 C 3.777420 2.669676 4.703154 5.390254 4.639184 12 H 4.206730 2.986688 5.196238 5.840370 5.003449 13 H 4.012794 2.431183 5.494009 5.856726 4.701861 14 C 4.310848 4.725972 2.651862 4.635223 5.399398 15 H 4.820157 5.452954 2.603919 4.810367 5.886690 16 H 4.786452 5.306182 2.817042 4.908478 5.849914 17 O 5.126506 4.958341 4.047051 5.851348 6.192337 18 S 5.185067 4.405806 5.052571 6.399130 6.153178 19 O 5.364760 4.746661 5.148967 6.453081 6.294214 11 12 13 14 15 11 C 0.000000 12 H 1.109578 0.000000 13 H 1.108163 1.773476 0.000000 14 C 3.052017 3.545250 4.022234 0.000000 15 H 3.893546 4.150315 4.939418 1.111066 0.000000 16 H 3.699696 4.388929 4.511059 1.111922 1.814013 17 O 2.634657 2.942527 3.614924 1.427134 1.985168 18 S 1.822927 2.401266 2.416707 2.670172 3.548721 19 O 2.660609 3.568150 2.877313 3.066336 4.102645 16 17 18 19 16 H 0.000000 17 O 2.060557 0.000000 18 S 3.009769 1.687291 0.000000 19 O 2.884638 2.581428 1.463986 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 -1.718917 -1.443667 0.126860 2 6 0 -0.559129 -0.652377 0.244181 3 6 0 -0.662759 0.741132 0.100189 4 6 0 -1.917933 1.319775 -0.159791 5 6 0 -3.059518 0.528562 -0.272184 6 6 0 -2.958100 -0.860400 -0.128993 7 1 0 -1.645995 -2.524704 0.234571 8 1 0 -1.999923 2.400169 -0.277115 9 1 0 -4.025535 0.987733 -0.472898 10 1 0 -3.846239 -1.483700 -0.219483 11 6 0 0.727546 -1.342387 0.543763 12 1 0 0.801096 -1.537391 1.633592 13 1 0 0.770492 -2.332976 0.048876 14 6 0 0.512399 1.679114 0.170872 15 1 0 0.330741 2.516415 0.878257 16 1 0 0.743692 2.090368 -0.835977 17 8 0 1.707717 1.098691 0.691481 18 16 0 2.201752 -0.385708 0.059467 19 8 0 2.225046 -0.319076 -1.402816 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488131 0.7369342 0.6156094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16460 -1.10358 -1.06584 -1.00319 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81016 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53533 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16460 -1.10358 -1.06584 -1.00319 -0.98080 1 1 C 1S 0.05637 0.33988 -0.14658 0.22393 0.23065 2 1PX 0.02784 -0.00077 0.02545 0.14495 -0.14620 3 1PY 0.02135 0.12817 -0.03651 -0.00813 0.01163 4 1PZ 0.00120 -0.01066 0.00838 0.02598 -0.02453 5 2 C 1S 0.15951 0.36005 -0.04329 0.37759 -0.14114 6 1PX 0.05298 -0.10717 0.06753 0.08011 -0.09555 7 1PY 0.01737 0.05705 0.05007 -0.14387 -0.13097 8 1PZ -0.00121 -0.01814 0.01157 0.03331 -0.00315 9 3 C 1S 0.13477 0.37699 0.08383 -0.08711 -0.40041 10 1PX 0.04686 -0.08873 0.12519 0.08309 -0.03697 11 1PY -0.02768 -0.06022 0.06365 -0.18458 -0.07268 12 1PZ 0.00421 -0.00774 0.01763 0.03348 0.00507 13 4 C 1S 0.04278 0.35051 -0.06851 -0.31488 -0.17516 14 1PX 0.02222 0.02265 0.05803 0.03072 -0.18249 15 1PY -0.01753 -0.12442 0.04708 0.02036 -0.03978 16 1PZ 0.00426 0.01579 0.00582 0.00341 -0.02526 17 5 C 1S 0.02332 0.33001 -0.15140 -0.27941 0.21818 18 1PX 0.01520 0.11704 -0.02940 -0.05482 -0.04725 19 1PY -0.00478 -0.05079 0.03495 -0.03731 -0.14178 20 1PZ 0.00272 0.02394 -0.00790 -0.00546 0.00561 21 6 C 1S 0.02550 0.32914 -0.16876 -0.08300 0.39494 22 1PX 0.01645 0.10607 -0.03765 0.05666 0.02485 23 1PY 0.00578 0.07175 -0.02727 -0.10689 0.01217 24 1PZ 0.00192 0.01120 -0.00360 0.01929 0.00332 25 7 H 1S 0.01986 0.09967 -0.04914 0.11595 0.09271 26 8 H 1S 0.01292 0.10546 -0.00933 -0.13636 -0.09344 27 9 H 1S 0.00438 0.09409 -0.04934 -0.11146 0.08985 28 10 H 1S 0.00508 0.09403 -0.05572 -0.03070 0.16652 29 11 C 1S 0.22076 0.08679 -0.01497 0.45338 -0.10458 30 1PX 0.04334 -0.08733 -0.00319 -0.09112 0.03332 31 1PY 0.07359 0.02219 0.02650 0.01805 -0.02466 32 1PZ -0.04485 0.00091 0.02278 -0.00235 0.01043 33 12 H 1S 0.07418 0.03835 0.00244 0.19828 -0.03807 34 13 H 1S 0.08059 0.03206 -0.02510 0.19624 -0.03724 35 14 C 1S 0.15978 0.14895 0.36707 -0.17343 -0.25616 36 1PX 0.05353 -0.05719 0.13875 0.00995 0.20523 37 1PY -0.07905 -0.04148 -0.08327 -0.02403 -0.00149 38 1PZ 0.00714 0.00312 0.06321 0.00164 0.04562 39 15 H 1S 0.04352 0.05950 0.13819 -0.08632 -0.11713 40 16 H 1S 0.06370 0.05322 0.13146 -0.08099 -0.11104 41 17 O 1S 0.31769 0.03108 0.63197 -0.07076 0.41985 42 1PX -0.04866 -0.05271 -0.17328 0.04225 0.06531 43 1PY -0.10245 0.02505 0.02512 -0.06977 -0.07061 44 1PZ -0.11085 0.00211 -0.09454 0.03233 -0.02648 45 18 S 1S 0.57490 -0.13888 -0.09913 0.05086 0.06384 46 1PX -0.13586 -0.02082 -0.06349 -0.10844 0.00648 47 1PY 0.07367 -0.00675 0.12811 -0.07536 0.11863 48 1PZ -0.20562 0.10463 0.20835 0.14427 0.06384 49 1D 0 0.05186 -0.02764 -0.05177 -0.03489 -0.00942 50 1D+1 -0.01470 0.00181 -0.00189 -0.00673 -0.00253 51 1D-1 0.00299 -0.00013 0.01004 0.00016 0.01585 52 1D+2 -0.00666 0.00362 -0.00978 0.00604 -0.01817 53 1D-2 -0.00049 -0.00047 -0.01509 0.01483 -0.01172 54 19 O 1S 0.47690 -0.21009 -0.35816 -0.24803 -0.06457 55 1PX -0.03149 -0.00184 -0.00816 -0.01974 0.00555 56 1PY -0.00259 0.00493 0.03219 -0.01376 0.02037 57 1PZ 0.27575 -0.09665 -0.13305 -0.05797 -0.00458 6 7 8 9 10 O O O O O Eigenvalues -- -0.92041 -0.86108 -0.81016 -0.78518 -0.70603 1 1 C 1S 0.35180 -0.09066 -0.01116 0.33027 -0.15381 2 1PX -0.04399 -0.14608 -0.23188 -0.05518 -0.21927 3 1PY 0.00383 -0.06534 0.01933 -0.17905 -0.00436 4 1PZ -0.00777 -0.01800 -0.04312 0.00650 -0.02357 5 2 C 1S 0.09522 -0.20256 -0.15168 -0.24695 -0.13559 6 1PX -0.15674 0.17950 -0.01732 -0.10857 0.12450 7 1PY -0.02405 -0.10233 0.20915 -0.26031 0.11076 8 1PZ -0.02597 0.03983 -0.03574 0.00275 0.04648 9 3 C 1S 0.03931 -0.16136 0.23351 -0.15102 0.17304 10 1PX 0.12422 0.18608 0.04462 -0.16049 -0.14675 11 1PY -0.01201 0.16722 0.06165 0.30385 0.07639 12 1PZ 0.02028 0.01272 -0.01568 -0.05689 0.00952 13 4 C 1S -0.30935 -0.14314 -0.11098 0.32577 0.10962 14 1PX 0.13414 -0.09445 0.22512 0.03823 0.24274 15 1PY 0.01748 0.04456 -0.01648 0.17714 0.00787 16 1PZ 0.01980 -0.02020 0.03308 -0.01075 0.05331 17 5 C 1S -0.30397 0.20403 -0.19994 -0.18955 -0.19939 18 1PX -0.04543 -0.12796 -0.01360 0.14634 0.07445 19 1PY -0.14224 -0.12140 -0.18578 0.18247 -0.14806 20 1PZ 0.00550 -0.00977 0.01323 0.00669 0.03110 21 6 C 1S 0.15424 0.27746 0.24152 -0.07832 0.20995 22 1PX 0.10784 -0.12866 -0.00817 0.17042 -0.08503 23 1PY -0.17452 0.04811 -0.11569 -0.22935 -0.11945 24 1PZ 0.03355 -0.02524 0.00831 0.04834 0.00196 25 7 H 1S 0.15437 -0.00736 -0.02919 0.25347 -0.07624 26 8 H 1S -0.13637 -0.03097 -0.07228 0.25043 0.03925 27 9 H 1S -0.14867 0.12895 -0.12961 -0.11677 -0.17517 28 10 H 1S 0.07442 0.17058 0.15002 -0.04169 0.18230 29 11 C 1S -0.26759 0.31438 -0.13769 0.06771 0.23354 30 1PX -0.10365 0.08409 0.19904 0.10282 0.03269 31 1PY -0.01934 -0.06454 0.11161 -0.13228 -0.14135 32 1PZ -0.02039 0.02009 -0.01182 0.01813 0.11086 33 12 H 1S -0.13193 0.16038 -0.07206 0.05885 0.19163 34 13 H 1S -0.10370 0.16860 -0.11289 0.10000 0.15514 35 14 C 1S 0.26722 0.36154 0.00285 0.05395 -0.19462 36 1PX 0.02468 -0.00766 -0.20670 -0.02030 -0.03692 37 1PY 0.02920 0.09682 -0.06648 0.12563 -0.10099 38 1PZ 0.01280 -0.00907 -0.09354 -0.02364 0.12229 39 15 H 1S 0.12794 0.19477 -0.03868 0.07555 -0.08693 40 16 H 1S 0.11733 0.17855 0.01147 0.06191 -0.18260 41 17 O 1S -0.05566 -0.26164 -0.17261 0.02040 0.22706 42 1PX -0.13414 -0.17680 0.12974 0.05774 0.00499 43 1PY 0.18882 0.14537 -0.27958 -0.01300 0.07405 44 1PZ -0.02180 -0.01933 -0.03759 -0.00463 0.16486 45 18 S 1S -0.23113 0.01715 0.36661 0.12658 -0.27001 46 1PX 0.10936 -0.07922 -0.05867 0.00422 -0.01585 47 1PY 0.01000 -0.18426 0.05599 -0.02316 -0.07831 48 1PZ -0.17818 0.00187 0.13373 0.03990 0.01468 49 1D 0 0.03624 -0.00858 -0.02632 -0.00559 0.00675 50 1D+1 0.01158 -0.00264 -0.00681 -0.00200 -0.00784 51 1D-1 -0.01083 -0.02525 0.01419 0.00082 0.00017 52 1D+2 0.00790 0.02106 -0.01239 -0.00873 0.00270 53 1D-2 -0.01016 0.02357 -0.00515 0.00659 0.01474 54 19 O 1S 0.29070 -0.06046 -0.34084 -0.09742 0.30249 55 1PX 0.02054 -0.02327 -0.01832 0.00439 0.00853 56 1PY 0.00571 -0.03953 0.01441 -0.01009 -0.03455 57 1PZ 0.00463 -0.00240 0.09484 0.03717 -0.17968 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61640 -0.59020 -0.58772 -0.57237 1 1 C 1S -0.03040 -0.06279 0.06226 0.15447 -0.05212 2 1PX -0.06115 0.15245 0.19247 -0.13870 -0.11584 3 1PY 0.23948 0.17704 -0.07154 -0.09969 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1PZ 0.00000 0.00000 1.10136 39 15 H 1S 0.00000 0.00000 0.00000 0.84478 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.85290 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 O 1S 1.86812 42 1PX 0.00000 1.47871 43 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1.13369 30 1PX 1.11263 31 1PY 1.16922 32 1PZ 1.19145 33 12 H 1S 0.80515 34 13 H 1S 0.80711 35 14 C 1S 1.09746 36 1PX 0.82939 37 1PY 0.99121 38 1PZ 1.10136 39 15 H 1S 0.84478 40 16 H 1S 0.85290 41 17 O 1S 1.86812 42 1PX 1.47871 43 1PY 1.52046 44 1PZ 1.70497 45 18 S 1S 1.83090 46 1PX 1.04362 47 1PY 0.76785 48 1PZ 0.78729 49 1D 0 0.08239 50 1D+1 0.10892 51 1D-1 0.10135 52 1D+2 0.02250 53 1D-2 0.03925 54 19 O 1S 1.88525 55 1PX 1.77376 56 1PY 1.70567 57 1PZ 1.32691 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201234 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.896933 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092851 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142141 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.158018 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.119036 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 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0.847929 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852360 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850818 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854402 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.606994 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805155 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 0.807115 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.019421 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.844780 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852901 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572260 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.784062 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 O 0.000000 18 S 0.000000 19 O 6.691591 Mulliken charges: 1 1 C -0.201234 2 C 0.103067 3 C -0.092851 4 C -0.142141 5 C -0.158018 6 C -0.119036 7 H 0.152071 8 H 0.147640 9 H 0.149182 10 H 0.145598 11 C -0.606994 12 H 0.194845 13 H 0.192885 14 C -0.019421 15 H 0.155220 16 H 0.147099 17 O -0.572260 18 S 1.215938 19 O -0.691591 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049163 2 C 0.103067 3 C -0.092851 4 C 0.005499 5 C -0.008836 6 C 0.026563 11 C -0.219263 14 C 0.282899 17 O -0.572260 18 S 1.215938 19 O -0.691591 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4426 Y= -0.9234 Z= 2.6669 Tot= 3.1695 N-N= 3.431229500432D+02 E-N=-6.145764784376D+02 KE=-3.440786492689D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164599 -0.938730 2 O -1.103580 -1.088996 3 O -1.065836 -0.917335 4 O -1.003186 -0.996258 5 O -0.980799 -0.942771 6 O -0.920412 -0.884444 7 O -0.861082 -0.837746 8 O -0.810164 -0.726940 9 O -0.785180 -0.775393 10 O -0.706026 -0.673630 11 O -0.649442 -0.581838 12 O -0.616403 -0.549624 13 O -0.590197 -0.545476 14 O -0.587720 -0.554628 15 O -0.572372 -0.572020 16 O -0.545478 -0.494915 17 O -0.535335 -0.463289 18 O -0.526535 -0.505368 19 O -0.515149 -0.451762 20 O -0.487803 -0.437016 21 O -0.474606 -0.430484 22 O -0.468029 -0.415049 23 O -0.450895 -0.407661 24 O -0.445697 -0.378284 25 O -0.409663 -0.292057 26 O -0.396677 -0.290058 27 O -0.359021 -0.392925 28 O -0.348016 -0.387021 29 O -0.328884 -0.272214 30 V 0.004050 -0.286035 31 V 0.005495 -0.279947 32 V 0.010274 -0.112232 33 V 0.026763 -0.144398 34 V 0.049464 -0.127066 35 V 0.090078 -0.244025 36 V 0.111619 -0.130442 37 V 0.123300 -0.211529 38 V 0.137213 -0.203380 39 V 0.161659 -0.226164 40 V 0.170550 -0.208480 41 V 0.174434 -0.172432 42 V 0.178258 -0.223107 43 V 0.180082 -0.226276 44 V 0.185543 -0.201728 45 V 0.192964 -0.249418 46 V 0.200422 -0.249350 47 V 0.202216 -0.237127 48 V 0.206771 -0.196588 49 V 0.209261 -0.238073 50 V 0.210871 -0.180456 51 V 0.216956 -0.144531 52 V 0.220321 -0.229990 53 V 0.222541 -0.228569 54 V 0.226301 -0.190817 55 V 0.228761 -0.122969 56 V 0.233999 -0.106276 57 V 0.266775 -0.032233 Total kinetic energy from orbitals=-3.440786492689D+01 1|1| IMPERIAL COLLEGE-CHWS-289|FOpt|RPM6|ZDO|C8H8O2S1|JD2615|11-Mar-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,-4.0308728188,0.7561746178,0.017 9793731|C,-2.6221806709,0.7421767082,0.0380265149|C,-1.924486173,1.961 389234,0.0288979503|C,-2.6420420211,3.1705339008,-0.0021220756|C,-4.03 54337271,3.173752236,-0.019857702|C,-4.7324100637,1.9596080629,-0.0108 226441|H,-4.5785157494,-0.1849043637,0.0221713676|H,-2.1028496114,4.11 75591581,-0.0145776238|H,-4.5798619474,4.1157542837,-0.0431738617|H,-5 .8210637294,1.9562300782,-0.028286468|C,-1.9394450874,-0.5814958593,0. 0942283564|H,-1.9161886687,-0.9448008,1.1423843471|H,-2.5010616694,-1. 3418456733,-0.4841135393|C,-0.4229386291,2.0658528907,0.0132392754|H,- 0.0478030704,2.7460264348,0.8076598809|H,-0.0676957282,2.42444514,-0.9 775104093|O,0.2621964173,0.8495199018,0.3096085722|S,-0.2197146454,-0. 5447933934,-0.5092958724|O,-0.2618142365,-0.2846067374,-1.9493598516|| Version=EM64W-G09RevD.01|State=1-A|HF=-0.0780083|RMSD=6.908e-009|RMSF= 4.681e-006|Dipole=-0.6007756,-0.1390125,1.083849|PG=C01 [X(C8H8O2S1)]| |@ KINETICS FACT --------- = ------- MECHANISM FICTION Job cpu time: 0 days 0 hours 1 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 11 15:44:40 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\end_pm6_min1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.0308728188,0.7561746178,0.0179793731 C,0,-2.6221806709,0.7421767082,0.0380265149 C,0,-1.924486173,1.961389234,0.0288979503 C,0,-2.6420420211,3.1705339008,-0.0021220756 C,0,-4.0354337271,3.173752236,-0.019857702 C,0,-4.7324100637,1.9596080629,-0.0108226441 H,0,-4.5785157494,-0.1849043637,0.0221713676 H,0,-2.1028496114,4.1175591581,-0.0145776238 H,0,-4.5798619474,4.1157542837,-0.0431738617 H,0,-5.8210637294,1.9562300782,-0.028286468 C,0,-1.9394450874,-0.5814958593,0.0942283564 H,0,-1.9161886687,-0.9448008,1.1423843471 H,0,-2.5010616694,-1.3418456733,-0.4841135393 C,0,-0.4229386291,2.0658528907,0.0132392754 H,0,-0.0478030704,2.7460264348,0.8076598809 H,0,-0.0676957282,2.42444514,-0.9775104093 O,0,0.2621964173,0.8495199018,0.3096085722 S,0,-0.2197146454,-0.5447933934,-0.5092958724 O,0,-0.2618142365,-0.2846067374,-1.9493598516 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4089 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3933 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4048 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.4904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4064 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.5053 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3935 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0898 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0888 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.1096 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.1082 calculate D2E/DX2 analytically ! ! R15 R(11,18) 1.8229 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.1111 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.1119 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.4271 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.6873 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8181 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.62 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.5617 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.201 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 117.8637 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 122.925 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.5339 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 123.7618 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 116.6836 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.8266 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 119.6647 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 119.5085 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.7168 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.1657 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 120.1173 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9033 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.0727 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.0238 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 109.6342 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 110.9487 calculate D2E/DX2 analytically ! ! A21 A(2,11,18) 113.6896 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 106.1985 calculate D2E/DX2 analytically ! ! A23 A(12,11,18) 107.4316 calculate D2E/DX2 analytically ! ! A24 A(13,11,18) 108.6109 calculate D2E/DX2 analytically ! ! A25 A(3,14,15) 111.8298 calculate D2E/DX2 analytically ! ! A26 A(3,14,16) 110.5086 calculate D2E/DX2 analytically ! ! A27 A(3,14,17) 114.6822 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 109.3776 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 102.1916 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 107.8497 calculate D2E/DX2 analytically ! ! A31 A(14,17,18) 117.8006 calculate D2E/DX2 analytically ! ! A32 A(11,18,17) 97.2038 calculate D2E/DX2 analytically ! ! A33 A(11,18,19) 107.5846 calculate D2E/DX2 analytically ! ! A34 A(17,18,19) 109.801 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0106 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 178.8795 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.835 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,11) -1.2961 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0119 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.8666 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.8364 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0421 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0995 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -178.3898 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) -178.9081 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,14) 2.8016 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,12) -81.7562 calculate D2E/DX2 analytically ! ! D14 D(1,2,11,13) 35.2271 calculate D2E/DX2 analytically ! ! D15 D(1,2,11,18) 157.9885 calculate D2E/DX2 analytically ! ! D16 D(3,2,11,12) 97.0674 calculate D2E/DX2 analytically ! ! D17 D(3,2,11,13) -145.9493 calculate D2E/DX2 analytically ! ! D18 D(3,2,11,18) -23.1879 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 0.1931 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) -179.6781 calculate D2E/DX2 analytically ! ! D21 D(14,3,4,5) 178.6023 calculate D2E/DX2 analytically ! ! D22 D(14,3,4,8) -1.2689 calculate D2E/DX2 analytically ! ! D23 D(2,3,14,15) -129.1955 calculate D2E/DX2 analytically ! ! D24 D(2,3,14,16) 108.7013 calculate D2E/DX2 analytically ! ! D25 D(2,3,14,17) -13.4445 calculate D2E/DX2 analytically ! ! D26 D(4,3,14,15) 52.4694 calculate D2E/DX2 analytically ! ! D27 D(4,3,14,16) -69.6338 calculate D2E/DX2 analytically ! ! D28 D(4,3,14,17) 168.2204 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.1946 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) 179.9595 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.6768 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) -0.1692 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.103 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.7755 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.949 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.0705 calculate D2E/DX2 analytically ! ! D37 D(2,11,18,17) 45.644 calculate D2E/DX2 analytically ! ! D38 D(2,11,18,19) -67.8245 calculate D2E/DX2 analytically ! ! D39 D(12,11,18,17) -75.8465 calculate D2E/DX2 analytically ! ! D40 D(12,11,18,19) 170.685 calculate D2E/DX2 analytically ! ! D41 D(13,11,18,17) 169.6806 calculate D2E/DX2 analytically ! ! D42 D(13,11,18,19) 56.2121 calculate D2E/DX2 analytically ! ! D43 D(3,14,17,18) 48.5588 calculate D2E/DX2 analytically ! ! D44 D(15,14,17,18) 169.7553 calculate D2E/DX2 analytically ! ! D45 D(16,14,17,18) -75.0188 calculate D2E/DX2 analytically ! ! D46 D(14,17,18,11) -60.9995 calculate D2E/DX2 analytically ! ! D47 D(14,17,18,19) 50.6645 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.030873 0.756175 0.017979 2 6 0 -2.622181 0.742177 0.038027 3 6 0 -1.924486 1.961389 0.028898 4 6 0 -2.642042 3.170534 -0.002122 5 6 0 -4.035434 3.173752 -0.019858 6 6 0 -4.732410 1.959608 -0.010823 7 1 0 -4.578516 -0.184904 0.022171 8 1 0 -2.102850 4.117559 -0.014578 9 1 0 -4.579862 4.115754 -0.043174 10 1 0 -5.821064 1.956230 -0.028286 11 6 0 -1.939445 -0.581496 0.094228 12 1 0 -1.916189 -0.944801 1.142384 13 1 0 -2.501062 -1.341846 -0.484114 14 6 0 -0.422939 2.065853 0.013239 15 1 0 -0.047803 2.746026 0.807660 16 1 0 -0.067696 2.424445 -0.977510 17 8 0 0.262196 0.849520 0.309609 18 16 0 -0.219715 -0.544793 -0.509296 19 8 0 -0.261814 -0.284607 -1.949360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408904 0.000000 3 C 2.426835 1.404756 0.000000 4 C 2.785388 2.428770 1.406371 0.000000 5 C 2.417878 2.813040 2.434810 1.393508 0.000000 6 C 1.393282 2.436718 2.808205 2.415793 1.400001 7 H 1.088834 2.164943 3.413282 3.874208 3.402540 8 H 3.875208 3.415506 2.163971 1.089835 2.150740 9 H 3.404689 3.901299 3.420161 2.156449 1.088262 10 H 2.155703 3.422160 3.897001 3.403145 2.161228 11 C 2.483797 1.490435 2.543768 3.818462 4.302101 12 H 2.937600 2.136334 3.112212 4.332752 4.775404 13 H 2.644638 2.151848 3.392194 4.540238 4.791707 14 C 3.838290 2.566982 1.505258 2.478906 3.778711 15 H 4.521941 3.351890 2.178087 2.750642 4.094989 16 H 4.413717 3.222846 2.162163 2.852243 4.149880 17 O 4.303975 2.899122 2.469136 3.730802 4.896961 18 S 4.061461 2.779874 3.078449 4.464141 5.350406 19 O 4.377151 3.251971 3.423811 4.625496 5.470231 6 7 8 9 10 6 C 0.000000 7 H 2.150280 0.000000 8 H 3.401669 4.964017 0.000000 9 H 2.161778 4.301155 2.477178 0.000000 10 H 1.088799 2.476071 4.300773 2.490853 0.000000 11 C 3.777420 2.669676 4.703154 5.390254 4.639184 12 H 4.206730 2.986688 5.196238 5.840370 5.003449 13 H 4.012794 2.431183 5.494009 5.856726 4.701861 14 C 4.310848 4.725972 2.651862 4.635223 5.399398 15 H 4.820157 5.452954 2.603919 4.810367 5.886690 16 H 4.786452 5.306182 2.817042 4.908478 5.849914 17 O 5.126506 4.958341 4.047051 5.851348 6.192337 18 S 5.185067 4.405806 5.052571 6.399130 6.153178 19 O 5.364760 4.746661 5.148967 6.453081 6.294214 11 12 13 14 15 11 C 0.000000 12 H 1.109578 0.000000 13 H 1.108163 1.773476 0.000000 14 C 3.052017 3.545250 4.022234 0.000000 15 H 3.893546 4.150315 4.939418 1.111066 0.000000 16 H 3.699696 4.388929 4.511059 1.111922 1.814013 17 O 2.634657 2.942527 3.614924 1.427134 1.985168 18 S 1.822927 2.401266 2.416707 2.670172 3.548721 19 O 2.660609 3.568150 2.877313 3.066336 4.102645 16 17 18 19 16 H 0.000000 17 O 2.060557 0.000000 18 S 3.009769 1.687291 0.000000 19 O 2.884638 2.581428 1.463986 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 -1.718917 -1.443667 0.126860 2 6 0 -0.559129 -0.652377 0.244181 3 6 0 -0.662759 0.741132 0.100189 4 6 0 -1.917933 1.319775 -0.159791 5 6 0 -3.059518 0.528562 -0.272184 6 6 0 -2.958100 -0.860400 -0.128993 7 1 0 -1.645995 -2.524704 0.234571 8 1 0 -1.999923 2.400169 -0.277115 9 1 0 -4.025535 0.987733 -0.472898 10 1 0 -3.846239 -1.483700 -0.219483 11 6 0 0.727546 -1.342387 0.543763 12 1 0 0.801096 -1.537391 1.633592 13 1 0 0.770492 -2.332976 0.048876 14 6 0 0.512399 1.679114 0.170872 15 1 0 0.330741 2.516415 0.878257 16 1 0 0.743692 2.090368 -0.835977 17 8 0 1.707717 1.098691 0.691481 18 16 0 2.201752 -0.385708 0.059467 19 8 0 2.225046 -0.319076 -1.402816 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488131 0.7369342 0.6156094 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.248282153464 -2.728135523411 0.239729840984 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 -1.056600990418 -1.232814634077 0.461435858313 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 -1.252432933868 1.400535659187 0.189329888544 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 -3.624368322197 2.494012389325 -0.301961261988 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 -5.781650721934 0.998837105360 -0.514353941116 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 -5.589998744429 -1.625920025045 -0.243762131106 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 -3.110480586940 -4.770999183212 0.443274563770 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 -3.779306425529 4.535662865756 -0.523671968598 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 -7.607158651657 1.866545494359 -0.893647474960 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 -7.268339135243 -2.803786547409 -0.414763246737 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 1.374862350004 -2.536744379312 1.027563908676 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 1.513852596215 -2.905247835137 3.087041370476 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 1.456018721431 -4.408686517198 0.092362882771 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 0.968293344895 3.173065628697 0.322901318149 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 0.625010115576 4.755336019851 1.659665384479 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 1.405374302141 3.950222493367 -1.579767324776 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O17 Shell 17 SP 6 bf 41 - 44 3.227118233111 2.076225111627 1.306708780920 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 S18 Shell 18 SPD 6 bf 45 - 53 4.160708432403 -0.728883155937 0.112377021135 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 O19 Shell 19 SP 6 bf 54 - 57 4.204727163642 -0.602966814093 -2.650937206836 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 343.1229500432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\end_pm6_min1.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) = -0.780082684832E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.79D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.02D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16460 -1.10358 -1.06584 -1.00319 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81016 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53533 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16460 -1.10358 -1.06584 -1.00319 -0.98080 1 1 C 1S 0.05637 0.33988 -0.14658 0.22393 0.23065 2 1PX 0.02784 -0.00077 0.02545 0.14495 -0.14620 3 1PY 0.02135 0.12817 -0.03651 -0.00813 0.01163 4 1PZ 0.00120 -0.01066 0.00838 0.02598 -0.02453 5 2 C 1S 0.15951 0.36005 -0.04329 0.37759 -0.14114 6 1PX 0.05298 -0.10717 0.06753 0.08011 -0.09555 7 1PY 0.01737 0.05705 0.05007 -0.14387 -0.13097 8 1PZ -0.00121 -0.01814 0.01157 0.03331 -0.00315 9 3 C 1S 0.13477 0.37699 0.08383 -0.08711 -0.40041 10 1PX 0.04686 -0.08873 0.12519 0.08309 -0.03697 11 1PY -0.02768 -0.06022 0.06365 -0.18458 -0.07268 12 1PZ 0.00421 -0.00774 0.01763 0.03348 0.00507 13 4 C 1S 0.04278 0.35051 -0.06851 -0.31488 -0.17516 14 1PX 0.02222 0.02265 0.05803 0.03072 -0.18249 15 1PY -0.01753 -0.12442 0.04708 0.02036 -0.03978 16 1PZ 0.00426 0.01579 0.00582 0.00341 -0.02526 17 5 C 1S 0.02332 0.33001 -0.15140 -0.27941 0.21818 18 1PX 0.01520 0.11704 -0.02940 -0.05482 -0.04725 19 1PY -0.00478 -0.05079 0.03495 -0.03731 -0.14178 20 1PZ 0.00272 0.02394 -0.00790 -0.00546 0.00561 21 6 C 1S 0.02550 0.32914 -0.16876 -0.08300 0.39494 22 1PX 0.01645 0.10607 -0.03765 0.05666 0.02485 23 1PY 0.00578 0.07175 -0.02727 -0.10689 0.01217 24 1PZ 0.00192 0.01120 -0.00360 0.01929 0.00332 25 7 H 1S 0.01986 0.09967 -0.04914 0.11595 0.09271 26 8 H 1S 0.01292 0.10546 -0.00933 -0.13636 -0.09344 27 9 H 1S 0.00438 0.09409 -0.04934 -0.11146 0.08985 28 10 H 1S 0.00508 0.09403 -0.05572 -0.03070 0.16652 29 11 C 1S 0.22076 0.08679 -0.01497 0.45338 -0.10458 30 1PX 0.04334 -0.08733 -0.00319 -0.09112 0.03332 31 1PY 0.07359 0.02219 0.02650 0.01805 -0.02466 32 1PZ -0.04485 0.00091 0.02278 -0.00235 0.01043 33 12 H 1S 0.07418 0.03835 0.00244 0.19828 -0.03807 34 13 H 1S 0.08059 0.03206 -0.02510 0.19624 -0.03724 35 14 C 1S 0.15978 0.14895 0.36707 -0.17343 -0.25616 36 1PX 0.05353 -0.05719 0.13875 0.00995 0.20523 37 1PY -0.07905 -0.04148 -0.08327 -0.02403 -0.00149 38 1PZ 0.00714 0.00312 0.06321 0.00164 0.04562 39 15 H 1S 0.04352 0.05950 0.13819 -0.08632 -0.11713 40 16 H 1S 0.06370 0.05322 0.13146 -0.08099 -0.11104 41 17 O 1S 0.31769 0.03108 0.63197 -0.07076 0.41985 42 1PX -0.04866 -0.05271 -0.17328 0.04225 0.06531 43 1PY -0.10245 0.02505 0.02512 -0.06977 -0.07061 44 1PZ -0.11085 0.00211 -0.09454 0.03233 -0.02648 45 18 S 1S 0.57490 -0.13888 -0.09913 0.05086 0.06384 46 1PX -0.13586 -0.02082 -0.06349 -0.10844 0.00648 47 1PY 0.07367 -0.00675 0.12811 -0.07536 0.11863 48 1PZ -0.20562 0.10463 0.20835 0.14427 0.06384 49 1D 0 0.05186 -0.02764 -0.05177 -0.03489 -0.00942 50 1D+1 -0.01470 0.00181 -0.00189 -0.00673 -0.00253 51 1D-1 0.00299 -0.00013 0.01004 0.00016 0.01585 52 1D+2 -0.00666 0.00362 -0.00978 0.00604 -0.01817 53 1D-2 -0.00049 -0.00047 -0.01509 0.01483 -0.01172 54 19 O 1S 0.47690 -0.21009 -0.35816 -0.24803 -0.06457 55 1PX -0.03149 -0.00184 -0.00816 -0.01974 0.00555 56 1PY -0.00259 0.00493 0.03219 -0.01376 0.02037 57 1PZ 0.27575 -0.09665 -0.13305 -0.05797 -0.00458 6 7 8 9 10 O O O O O Eigenvalues -- -0.92041 -0.86108 -0.81016 -0.78518 -0.70603 1 1 C 1S 0.35180 -0.09066 -0.01116 0.33027 -0.15381 2 1PX -0.04399 -0.14608 -0.23188 -0.05518 -0.21927 3 1PY 0.00383 -0.06534 0.01933 -0.17905 -0.00436 4 1PZ -0.00777 -0.01800 -0.04312 0.00650 -0.02357 5 2 C 1S 0.09522 -0.20256 -0.15168 -0.24695 -0.13559 6 1PX -0.15674 0.17950 -0.01732 -0.10857 0.12450 7 1PY -0.02405 -0.10233 0.20915 -0.26031 0.11076 8 1PZ -0.02597 0.03983 -0.03574 0.00275 0.04648 9 3 C 1S 0.03931 -0.16136 0.23351 -0.15102 0.17304 10 1PX 0.12422 0.18608 0.04462 -0.16049 -0.14675 11 1PY -0.01201 0.16722 0.06165 0.30385 0.07639 12 1PZ 0.02028 0.01272 -0.01568 -0.05689 0.00952 13 4 C 1S -0.30935 -0.14314 -0.11098 0.32577 0.10962 14 1PX 0.13414 -0.09445 0.22512 0.03823 0.24274 15 1PY 0.01748 0.04456 -0.01648 0.17714 0.00787 16 1PZ 0.01980 -0.02020 0.03308 -0.01075 0.05331 17 5 C 1S -0.30397 0.20403 -0.19994 -0.18955 -0.19939 18 1PX -0.04543 -0.12796 -0.01360 0.14634 0.07445 19 1PY -0.14224 -0.12140 -0.18578 0.18247 -0.14806 20 1PZ 0.00550 -0.00977 0.01323 0.00669 0.03110 21 6 C 1S 0.15424 0.27746 0.24152 -0.07832 0.20995 22 1PX 0.10784 -0.12866 -0.00817 0.17042 -0.08503 23 1PY -0.17452 0.04811 -0.11569 -0.22935 -0.11945 24 1PZ 0.03355 -0.02524 0.00831 0.04834 0.00196 25 7 H 1S 0.15437 -0.00736 -0.02919 0.25347 -0.07624 26 8 H 1S -0.13637 -0.03097 -0.07228 0.25043 0.03925 27 9 H 1S -0.14867 0.12895 -0.12961 -0.11677 -0.17517 28 10 H 1S 0.07442 0.17058 0.15002 -0.04169 0.18230 29 11 C 1S -0.26759 0.31438 -0.13769 0.06771 0.23354 30 1PX -0.10365 0.08409 0.19904 0.10282 0.03269 31 1PY -0.01934 -0.06454 0.11161 -0.13228 -0.14135 32 1PZ -0.02039 0.02009 -0.01182 0.01813 0.11086 33 12 H 1S -0.13193 0.16038 -0.07206 0.05885 0.19163 34 13 H 1S -0.10370 0.16860 -0.11289 0.10000 0.15514 35 14 C 1S 0.26722 0.36154 0.00285 0.05395 -0.19462 36 1PX 0.02468 -0.00766 -0.20670 -0.02030 -0.03692 37 1PY 0.02920 0.09682 -0.06648 0.12563 -0.10099 38 1PZ 0.01280 -0.00907 -0.09354 -0.02364 0.12229 39 15 H 1S 0.12794 0.19477 -0.03868 0.07555 -0.08693 40 16 H 1S 0.11733 0.17855 0.01147 0.06191 -0.18260 41 17 O 1S -0.05566 -0.26164 -0.17261 0.02040 0.22706 42 1PX -0.13414 -0.17680 0.12974 0.05774 0.00499 43 1PY 0.18882 0.14537 -0.27958 -0.01300 0.07405 44 1PZ -0.02180 -0.01933 -0.03759 -0.00463 0.16486 45 18 S 1S -0.23113 0.01715 0.36661 0.12658 -0.27001 46 1PX 0.10936 -0.07922 -0.05867 0.00422 -0.01585 47 1PY 0.01000 -0.18426 0.05599 -0.02316 -0.07831 48 1PZ -0.17818 0.00187 0.13373 0.03990 0.01468 49 1D 0 0.03624 -0.00858 -0.02632 -0.00559 0.00675 50 1D+1 0.01158 -0.00264 -0.00681 -0.00200 -0.00784 51 1D-1 -0.01083 -0.02525 0.01419 0.00082 0.00017 52 1D+2 0.00790 0.02106 -0.01239 -0.00873 0.00270 53 1D-2 -0.01016 0.02357 -0.00515 0.00659 0.01474 54 19 O 1S 0.29070 -0.06046 -0.34084 -0.09742 0.30249 55 1PX 0.02054 -0.02327 -0.01832 0.00439 0.00853 56 1PY 0.00571 -0.03953 0.01441 -0.01009 -0.03455 57 1PZ 0.00463 -0.00240 0.09484 0.03717 -0.17968 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61640 -0.59020 -0.58772 -0.57237 1 1 C 1S -0.03040 -0.06279 0.06226 0.15447 -0.05212 2 1PX -0.06115 0.15245 0.19247 -0.13870 -0.11584 3 1PY 0.23948 0.17704 -0.07154 -0.09969 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1PZ 0.00000 0.00000 1.10136 39 15 H 1S 0.00000 0.00000 0.00000 0.84478 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.85290 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 O 1S 1.86812 42 1PX 0.00000 1.47871 43 1PY 0.00000 0.00000 1.52046 44 1PZ 0.00000 0.00000 0.00000 1.70497 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 1.83090 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 1PX 1.04362 47 1PY 0.00000 0.76785 48 1PZ 0.00000 0.00000 0.78729 49 1D 0 0.00000 0.00000 0.00000 0.08239 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.10892 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 1D-1 0.10135 52 1D+2 0.00000 0.02250 53 1D-2 0.00000 0.00000 0.03925 54 19 O 1S 0.00000 0.00000 0.00000 1.88525 55 1PX 0.00000 0.00000 0.00000 0.00000 1.77376 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 1.70567 57 1PZ 0.00000 1.32691 Gross orbital populations: 1 1 1 C 1S 1.10919 2 1PX 0.98328 3 1PY 1.07184 4 1PZ 1.03693 5 2 C 1S 1.07825 6 1PX 0.91970 7 1PY 0.93783 8 1PZ 0.96115 9 3 C 1S 1.10259 10 1PX 0.97857 11 1PY 0.98098 12 1PZ 1.03070 13 4 C 1S 1.10518 14 1PX 0.97016 15 1PY 1.06470 16 1PZ 1.00211 17 5 C 1S 1.10439 18 1PX 1.04548 19 1PY 0.99289 20 1PZ 1.01526 21 6 C 1S 1.10460 22 1PX 1.02899 23 1PY 1.00156 24 1PZ 0.98389 25 7 H 1S 0.84793 26 8 H 1S 0.85236 27 9 H 1S 0.85082 28 10 H 1S 0.85440 29 11 C 1S 1.13369 30 1PX 1.11263 31 1PY 1.16922 32 1PZ 1.19145 33 12 H 1S 0.80515 34 13 H 1S 0.80711 35 14 C 1S 1.09746 36 1PX 0.82939 37 1PY 0.99121 38 1PZ 1.10136 39 15 H 1S 0.84478 40 16 H 1S 0.85290 41 17 O 1S 1.86812 42 1PX 1.47871 43 1PY 1.52046 44 1PZ 1.70497 45 18 S 1S 1.83090 46 1PX 1.04362 47 1PY 0.76785 48 1PZ 0.78729 49 1D 0 0.08239 50 1D+1 0.10892 51 1D-1 0.10135 52 1D+2 0.02250 53 1D-2 0.03925 54 19 O 1S 1.88525 55 1PX 1.77376 56 1PY 1.70567 57 1PZ 1.32691 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201234 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.896933 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092851 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142141 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.158018 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.119036 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 0.847929 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852360 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850818 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854402 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.606994 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805155 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 0.807115 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.019421 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.844780 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852901 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572260 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.784062 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 O 0.000000 18 S 0.000000 19 O 6.691591 Mulliken charges: 1 1 C -0.201234 2 C 0.103067 3 C -0.092851 4 C -0.142141 5 C -0.158018 6 C -0.119036 7 H 0.152071 8 H 0.147640 9 H 0.149182 10 H 0.145598 11 C -0.606994 12 H 0.194845 13 H 0.192885 14 C -0.019421 15 H 0.155220 16 H 0.147099 17 O -0.572260 18 S 1.215938 19 O -0.691591 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049163 2 C 0.103067 3 C -0.092851 4 C 0.005499 5 C -0.008836 6 C 0.026563 11 C -0.219264 14 C 0.282899 17 O -0.572260 18 S 1.215938 19 O -0.691591 APT charges: 1 1 C -0.242703 2 C 0.192397 3 C -0.109843 4 C -0.124396 5 C -0.241850 6 C -0.133468 7 H 0.178505 8 H 0.170479 9 H 0.188374 10 H 0.180704 11 C -0.813857 12 H 0.200791 13 H 0.217867 14 C 0.083901 15 H 0.131716 16 H 0.113370 17 O -0.781148 18 S 1.564359 19 O -0.775186 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.064198 2 C 0.192397 3 C -0.109843 4 C 0.046083 5 C -0.053476 6 C 0.047236 11 C -0.395199 14 C 0.328987 17 O -0.781148 18 S 1.564359 19 O -0.775186 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4426 Y= -0.9234 Z= 2.6669 Tot= 3.1695 N-N= 3.431229500432D+02 E-N=-6.145764784465D+02 KE=-3.440786492721D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164599 -0.938730 2 O -1.103580 -1.088996 3 O -1.065836 -0.917335 4 O -1.003186 -0.996258 5 O -0.980799 -0.942771 6 O -0.920412 -0.884444 7 O -0.861082 -0.837746 8 O -0.810164 -0.726940 9 O -0.785180 -0.775393 10 O -0.706026 -0.673630 11 O -0.649442 -0.581838 12 O -0.616403 -0.549624 13 O -0.590197 -0.545476 14 O -0.587720 -0.554628 15 O -0.572372 -0.572020 16 O -0.545478 -0.494915 17 O -0.535335 -0.463289 18 O -0.526535 -0.505368 19 O -0.515149 -0.451762 20 O -0.487803 -0.437016 21 O -0.474606 -0.430484 22 O -0.468029 -0.415049 23 O -0.450895 -0.407661 24 O -0.445697 -0.378284 25 O -0.409663 -0.292057 26 O -0.396677 -0.290058 27 O -0.359021 -0.392925 28 O -0.348016 -0.387021 29 O -0.328884 -0.272214 30 V 0.004050 -0.286035 31 V 0.005495 -0.279947 32 V 0.010274 -0.112232 33 V 0.026763 -0.144398 34 V 0.049464 -0.127066 35 V 0.090078 -0.244025 36 V 0.111619 -0.130442 37 V 0.123300 -0.211529 38 V 0.137213 -0.203380 39 V 0.161659 -0.226164 40 V 0.170550 -0.208480 41 V 0.174434 -0.172432 42 V 0.178258 -0.223107 43 V 0.180082 -0.226276 44 V 0.185543 -0.201728 45 V 0.192964 -0.249418 46 V 0.200422 -0.249350 47 V 0.202216 -0.237127 48 V 0.206771 -0.196588 49 V 0.209261 -0.238073 50 V 0.210871 -0.180456 51 V 0.216956 -0.144531 52 V 0.220321 -0.229990 53 V 0.222541 -0.228569 54 V 0.226301 -0.190817 55 V 0.228761 -0.122969 56 V 0.233999 -0.106276 57 V 0.266775 -0.032233 Total kinetic energy from orbitals=-3.440786492721D+01 Exact polarizability: 119.841 0.597 102.525 1.173 -0.677 50.093 Approx polarizability: 87.922 -0.839 93.849 2.993 -0.609 44.294 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 --- -1.7338 -0.7242 -0.1447 0.1218 0.7415 1.0688 Low frequencies --- 27.8643 97.2345 141.3134 Diagonal vibrational polarizability: 184.9901885 48.9877430 59.1045642 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 27.8643 97.2345 141.3134 Red. masses -- 4.1160 5.3639 2.9706 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.6985 9.0803 11.3983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.02 0.04 -0.01 -0.22 -0.04 0.02 0.12 2 6 -0.03 -0.01 -0.09 -0.01 0.03 -0.05 -0.03 0.01 0.03 3 6 -0.02 -0.01 -0.09 -0.05 0.04 0.08 -0.03 0.01 0.02 4 6 -0.04 0.01 0.03 -0.09 0.03 0.24 -0.02 -0.01 -0.09 5 6 -0.06 0.03 0.14 -0.06 0.00 0.14 -0.02 -0.01 -0.09 6 6 -0.07 0.03 0.13 0.01 -0.02 -0.14 -0.04 0.00 0.07 7 1 -0.06 0.01 0.02 0.09 -0.02 -0.41 -0.05 0.03 0.21 8 1 -0.03 0.01 0.03 -0.14 0.05 0.42 -0.01 -0.02 -0.18 9 1 -0.07 0.04 0.22 -0.09 0.00 0.27 0.00 -0.02 -0.19 10 1 -0.09 0.04 0.22 0.05 -0.05 -0.28 -0.05 0.01 0.15 11 6 -0.02 -0.06 -0.21 -0.01 0.07 0.06 -0.01 -0.01 -0.11 12 1 -0.07 -0.31 -0.25 -0.07 0.17 0.08 0.04 -0.16 -0.14 13 1 -0.01 0.05 -0.43 0.02 0.02 0.16 -0.03 0.06 -0.25 14 6 0.00 -0.04 -0.19 -0.06 0.05 -0.01 -0.08 0.05 0.22 15 1 -0.01 0.11 -0.37 0.00 0.03 0.04 -0.10 -0.19 0.50 16 1 0.09 -0.24 -0.26 -0.20 0.10 -0.02 -0.17 0.39 0.34 17 8 -0.08 -0.01 0.02 0.03 0.10 -0.19 0.02 0.01 -0.06 18 16 0.03 0.00 0.08 0.01 0.02 0.03 0.01 0.02 -0.03 19 8 0.25 0.06 0.08 0.14 -0.29 0.03 0.18 -0.11 -0.03 4 5 6 A A A Frequencies -- 225.4905 254.8691 294.3846 Red. masses -- 3.1026 3.3808 7.3367 Frc consts -- 0.0929 0.1294 0.3746 IR Inten -- 5.3597 3.3143 19.6036 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.16 -0.03 0.01 0.00 -0.16 -0.08 -0.05 2 6 -0.03 0.01 0.18 -0.05 0.02 0.02 -0.08 -0.19 0.01 3 6 -0.04 0.01 0.18 -0.06 0.02 0.00 0.06 -0.19 0.02 4 6 -0.03 0.01 0.16 -0.06 0.01 -0.01 0.12 -0.07 -0.01 5 6 0.02 -0.01 -0.16 -0.06 -0.01 0.01 0.02 0.07 0.02 6 6 0.01 -0.01 -0.16 -0.04 0.00 0.00 -0.11 0.06 0.00 7 1 -0.07 0.03 0.28 -0.02 0.01 0.00 -0.27 -0.09 -0.12 8 1 -0.04 0.03 0.28 -0.07 0.01 -0.02 0.24 -0.06 -0.05 9 1 0.06 -0.02 -0.38 -0.07 -0.01 0.03 0.07 0.19 0.06 10 1 0.05 -0.03 -0.38 -0.04 -0.02 0.00 -0.19 0.16 0.01 11 6 0.00 -0.03 -0.04 -0.02 0.12 0.16 -0.04 -0.08 0.09 12 1 0.11 -0.22 -0.09 0.03 0.61 0.26 -0.04 0.01 0.10 13 1 -0.07 0.05 -0.22 -0.05 -0.08 0.61 0.06 -0.11 0.17 14 6 0.01 -0.03 -0.08 0.00 -0.06 0.01 -0.03 -0.07 0.02 15 1 0.11 0.15 -0.27 0.04 -0.05 0.02 -0.08 -0.23 0.21 16 1 -0.05 -0.27 -0.20 0.03 -0.06 0.02 -0.29 0.16 0.05 17 8 0.01 0.01 -0.05 -0.03 -0.11 0.03 0.23 0.18 -0.32 18 16 0.00 -0.01 -0.02 0.04 -0.07 -0.08 -0.03 -0.03 0.07 19 8 0.06 0.05 -0.02 0.22 0.13 -0.06 0.03 0.28 0.09 7 8 9 A A A Frequencies -- 338.9683 393.0125 410.1007 Red. masses -- 5.8831 9.0038 2.4855 Frc consts -- 0.3983 0.8194 0.2463 IR Inten -- 20.3432 26.3062 12.1134 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.05 0.01 0.13 -0.05 0.00 0.02 0.00 -0.16 2 6 0.03 0.22 -0.02 0.09 -0.05 0.13 -0.03 0.03 0.18 3 6 -0.01 0.21 -0.03 0.12 -0.04 0.00 -0.05 0.03 0.20 4 6 -0.11 0.02 -0.02 0.20 0.03 -0.02 0.00 -0.01 -0.15 5 6 -0.02 -0.14 0.01 0.20 0.05 0.11 -0.03 0.00 0.03 6 6 0.09 -0.14 0.02 0.19 0.04 -0.02 -0.02 0.00 0.06 7 1 0.32 0.06 0.03 0.10 -0.06 -0.09 0.09 -0.04 -0.55 8 1 -0.28 0.01 -0.05 0.25 0.03 -0.11 0.06 -0.05 -0.54 9 1 -0.08 -0.26 0.02 0.18 0.07 0.24 -0.03 -0.01 0.05 10 1 0.16 -0.24 0.04 0.17 0.08 -0.13 -0.02 0.00 0.12 11 6 -0.10 0.00 -0.05 -0.02 -0.20 0.10 0.00 0.00 0.00 12 1 -0.18 -0.19 -0.08 0.12 -0.14 0.10 0.11 -0.19 -0.05 13 1 -0.26 0.04 -0.18 -0.07 -0.24 0.19 -0.06 0.08 -0.18 14 6 0.07 0.13 0.01 -0.09 0.17 -0.05 0.01 -0.03 0.00 15 1 0.20 0.02 0.18 -0.16 0.14 -0.03 0.12 0.14 -0.17 16 1 0.04 0.26 0.07 -0.09 0.24 -0.01 -0.05 -0.26 -0.12 17 8 0.10 -0.02 -0.16 -0.25 0.01 -0.01 0.02 0.00 0.00 18 16 -0.07 -0.19 0.06 -0.31 -0.01 -0.07 0.01 0.00 -0.01 19 8 -0.02 0.16 0.08 0.22 0.02 -0.04 0.01 0.00 -0.01 10 11 12 A A A Frequencies -- 437.0472 454.8107 568.7218 Red. masses -- 6.2541 2.7002 6.2542 Frc consts -- 0.7038 0.3291 1.1919 IR Inten -- 21.7268 1.4284 1.5824 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.10 0.03 -0.06 0.01 0.08 -0.03 0.31 -0.07 2 6 0.14 -0.02 0.12 -0.06 0.02 0.13 0.18 0.00 0.05 3 6 -0.11 -0.05 -0.06 0.04 0.00 -0.12 0.14 0.01 -0.03 4 6 -0.07 0.07 -0.06 0.01 -0.04 -0.09 -0.04 -0.29 0.06 5 6 -0.10 0.14 0.07 -0.05 -0.02 0.19 -0.25 -0.03 -0.08 6 6 0.11 0.14 -0.08 -0.02 -0.05 -0.19 -0.22 0.02 0.00 7 1 -0.02 0.09 0.02 -0.04 0.02 0.19 -0.05 0.28 -0.11 8 1 0.05 0.07 -0.13 0.00 -0.06 -0.23 -0.06 -0.26 0.17 9 1 -0.15 0.09 0.24 -0.10 0.04 0.56 -0.14 0.14 -0.14 10 1 0.17 0.06 -0.25 0.04 -0.08 -0.57 -0.09 -0.17 0.13 11 6 0.16 -0.11 0.05 -0.03 0.03 0.00 0.10 -0.21 0.10 12 1 0.19 -0.27 0.01 0.06 -0.13 -0.04 0.16 -0.22 0.09 13 1 0.08 -0.04 -0.09 -0.07 0.10 -0.16 0.06 -0.21 0.12 14 6 -0.21 -0.03 -0.02 0.06 -0.01 0.00 0.08 0.16 -0.02 15 1 -0.16 -0.22 0.25 -0.02 -0.08 0.07 0.02 0.15 -0.03 16 1 -0.28 0.24 0.08 0.14 0.09 0.07 0.14 0.18 0.01 17 8 -0.22 -0.13 -0.17 0.07 0.01 0.05 0.01 0.06 0.06 18 16 0.16 -0.06 0.04 0.00 0.02 -0.01 -0.01 -0.01 -0.03 19 8 -0.09 0.07 0.04 0.01 -0.01 -0.02 0.03 0.00 -0.03 13 14 15 A A A Frequencies -- 613.8990 639.1946 663.1793 Red. masses -- 6.2134 3.4203 5.8234 Frc consts -- 1.3797 0.8233 1.5090 IR Inten -- 36.0404 26.2393 68.2128 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.04 -0.05 0.03 -0.01 -0.08 0.02 0.10 0.06 2 6 -0.14 0.03 0.09 -0.03 0.03 0.19 0.08 0.00 -0.19 3 6 0.17 0.06 0.02 0.00 -0.02 -0.22 0.01 0.04 0.19 4 6 0.18 -0.07 0.07 -0.05 0.05 0.07 0.02 -0.07 -0.05 5 6 0.19 -0.10 0.02 -0.01 0.00 -0.08 -0.05 -0.02 0.05 6 6 -0.20 -0.12 0.01 0.02 0.01 0.08 -0.02 0.00 -0.06 7 1 -0.02 -0.05 -0.24 0.09 -0.04 -0.36 -0.01 0.12 0.34 8 1 0.07 -0.08 0.04 -0.10 0.07 0.39 0.05 -0.09 -0.32 9 1 0.30 0.09 -0.10 -0.02 -0.06 -0.20 -0.04 0.04 0.13 10 1 -0.28 0.02 -0.01 0.00 0.01 0.22 0.05 -0.09 -0.12 11 6 -0.08 0.08 -0.01 -0.03 0.00 0.10 0.01 -0.03 -0.02 12 1 -0.05 0.07 -0.02 0.11 -0.34 0.00 -0.12 0.21 0.04 13 1 -0.12 0.12 -0.07 -0.06 0.15 -0.23 0.17 -0.10 0.20 14 6 0.03 0.24 -0.07 0.06 -0.12 -0.04 0.08 -0.08 0.03 15 1 0.13 0.07 0.18 0.00 -0.32 0.19 0.46 -0.01 0.02 16 1 0.03 0.48 0.05 0.19 0.14 0.10 0.03 -0.23 -0.06 17 8 -0.21 -0.17 -0.10 0.07 -0.14 -0.04 0.03 -0.32 -0.17 18 16 0.13 0.02 0.02 -0.05 0.10 0.01 -0.09 0.18 0.05 19 8 -0.05 0.02 0.02 0.02 0.01 0.00 0.00 0.01 0.05 16 17 18 A A A Frequencies -- 746.9739 792.7606 828.0810 Red. masses -- 4.9296 1.2671 4.6023 Frc consts -- 1.6206 0.4692 1.8594 IR Inten -- 22.7521 47.8336 13.0711 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.01 0.00 -0.02 0.05 -0.02 0.28 -0.01 2 6 0.03 -0.01 0.08 -0.01 -0.01 -0.01 0.10 0.10 -0.04 3 6 0.06 -0.08 -0.02 0.00 0.01 -0.02 -0.03 -0.02 -0.03 4 6 0.06 -0.16 0.05 -0.03 0.02 0.04 0.06 0.12 0.02 5 6 -0.06 0.03 -0.01 -0.03 0.01 0.05 0.23 -0.11 0.08 6 6 0.00 0.06 0.02 0.01 0.02 0.06 -0.19 -0.15 0.01 7 1 0.03 0.03 -0.27 0.05 -0.06 -0.39 0.22 0.27 -0.09 8 1 0.17 -0.15 -0.03 0.03 -0.02 -0.36 0.01 0.08 -0.17 9 1 0.03 0.13 -0.18 0.05 -0.07 -0.53 0.31 -0.02 -0.25 10 1 0.07 -0.02 -0.15 0.11 -0.04 -0.52 -0.11 -0.16 -0.28 11 6 0.21 0.38 -0.19 -0.02 -0.06 -0.04 0.03 0.00 0.05 12 1 0.31 0.39 -0.14 -0.04 0.16 0.01 -0.03 -0.14 0.02 13 1 0.22 0.32 -0.15 -0.01 -0.15 0.17 -0.02 0.04 -0.07 14 6 -0.01 -0.06 -0.02 0.02 0.02 -0.03 -0.12 -0.24 0.03 15 1 -0.11 -0.15 0.07 -0.03 -0.06 0.06 -0.26 -0.22 -0.01 16 1 -0.02 0.06 0.03 0.07 0.13 0.04 -0.18 -0.24 -0.01 17 8 -0.03 -0.03 -0.02 0.01 0.00 0.01 -0.02 0.06 0.00 18 16 -0.12 -0.08 0.04 0.01 0.01 0.00 -0.02 -0.01 -0.01 19 8 -0.02 -0.01 0.06 0.00 0.00 0.01 0.01 0.00 -0.01 19 20 21 A A A Frequencies -- 854.8584 873.4858 897.5026 Red. masses -- 1.9678 2.7175 1.4065 Frc consts -- 0.8473 1.2216 0.6675 IR Inten -- 41.2989 16.6142 10.1602 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.02 -0.06 -0.09 -0.04 -0.02 -0.01 0.09 2 6 0.00 0.02 -0.09 0.02 -0.09 -0.05 0.01 -0.01 -0.05 3 6 0.04 -0.03 0.02 -0.06 0.05 -0.01 0.00 0.00 0.00 4 6 0.02 -0.10 0.05 -0.06 0.15 0.02 0.02 -0.01 -0.09 5 6 -0.05 0.04 0.04 0.01 -0.02 0.04 0.00 0.00 -0.03 6 6 0.06 0.04 0.02 -0.10 -0.03 -0.01 -0.02 0.01 0.06 7 1 0.00 0.02 0.20 -0.19 -0.07 0.25 0.06 -0.06 -0.51 8 1 0.16 -0.12 -0.26 -0.11 0.10 -0.32 -0.09 0.05 0.53 9 1 0.03 0.03 -0.31 0.03 -0.08 -0.26 -0.03 0.02 0.18 10 1 0.10 -0.01 -0.11 -0.16 0.07 -0.05 0.05 -0.02 -0.43 11 6 -0.10 0.10 0.15 0.22 0.03 0.11 0.02 0.02 0.05 12 1 -0.38 -0.47 0.03 0.22 -0.38 0.02 -0.12 -0.18 0.02 13 1 -0.02 0.33 -0.40 0.43 0.16 -0.22 0.12 0.10 -0.11 14 6 -0.02 -0.02 -0.01 0.06 0.11 0.00 -0.01 0.03 0.06 15 1 -0.05 -0.04 0.01 0.16 0.12 -0.01 0.11 0.19 -0.12 16 1 -0.04 0.00 0.00 0.12 0.08 0.01 -0.04 -0.19 -0.05 17 8 -0.03 0.00 0.00 0.02 -0.03 0.00 0.00 -0.01 -0.02 18 16 0.02 -0.01 -0.01 -0.04 -0.03 0.00 0.00 -0.01 0.00 19 8 0.02 0.01 -0.05 0.01 0.00 -0.01 0.01 0.00 -0.02 22 23 24 A A A Frequencies -- 943.8486 971.1603 984.4273 Red. masses -- 1.6090 1.7346 1.7162 Frc consts -- 0.8445 0.9639 0.9799 IR Inten -- 2.2871 8.7313 0.4703 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.10 0.01 -0.01 -0.09 0.01 -0.01 -0.07 2 6 -0.01 0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.02 3 6 0.02 -0.01 -0.08 -0.02 0.01 0.12 0.01 0.00 -0.06 4 6 0.02 -0.02 -0.05 0.00 0.00 -0.10 -0.01 0.00 0.11 5 6 -0.02 0.01 0.09 0.00 0.00 0.00 0.02 -0.01 -0.15 6 6 0.00 0.01 0.04 -0.02 0.00 0.10 -0.02 0.01 0.13 7 1 -0.08 0.04 0.47 -0.06 0.04 0.41 -0.04 0.02 0.25 8 1 -0.03 0.01 0.29 -0.08 0.05 0.43 0.08 -0.05 -0.43 9 1 0.09 -0.03 -0.50 -0.02 -0.02 0.01 -0.09 0.06 0.58 10 1 0.04 -0.01 -0.19 0.08 -0.05 -0.47 0.09 -0.04 -0.52 11 6 -0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.17 0.10 -0.02 0.04 0.01 0.00 0.06 0.02 -0.01 13 1 -0.15 -0.04 0.05 -0.01 -0.01 0.00 -0.06 0.00 0.00 14 6 -0.04 0.03 0.11 0.05 -0.04 -0.13 -0.02 0.01 0.05 15 1 0.12 0.29 -0.22 -0.10 -0.33 0.25 0.03 0.12 -0.09 16 1 -0.05 -0.35 -0.08 0.01 0.38 0.08 0.01 -0.14 -0.03 17 8 0.00 -0.01 -0.03 -0.01 0.02 0.03 0.00 -0.01 -0.01 18 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 25 26 27 A A A Frequencies -- 1058.0085 1070.2462 1092.8804 Red. masses -- 2.3422 5.3124 1.7054 Frc consts -- 1.5448 3.5851 1.2001 IR Inten -- 94.8684 124.8209 40.0068 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 -0.02 -0.17 -0.05 -0.03 0.04 0.00 0.03 2 6 -0.06 -0.07 0.09 0.11 0.17 0.03 -0.02 -0.04 -0.07 3 6 -0.05 0.05 -0.03 0.12 -0.16 0.02 -0.04 0.05 0.00 4 6 0.07 0.01 0.01 -0.17 0.00 -0.03 0.05 -0.02 0.01 5 6 -0.01 -0.08 0.01 0.04 0.19 -0.01 0.00 -0.05 0.00 6 6 -0.02 0.07 0.00 0.05 -0.18 0.02 -0.01 0.05 -0.01 7 1 -0.13 0.04 0.10 0.38 0.00 0.10 -0.16 -0.03 -0.10 8 1 -0.15 -0.01 0.01 0.40 0.05 0.06 -0.13 -0.04 -0.03 9 1 0.07 0.09 0.00 -0.17 -0.25 0.00 0.07 0.11 0.00 10 1 0.12 -0.14 0.03 -0.27 0.29 -0.07 0.05 -0.03 0.00 11 6 0.00 -0.01 -0.06 0.06 0.00 -0.04 -0.01 0.01 0.03 12 1 -0.66 0.12 0.05 -0.15 0.10 0.02 0.71 -0.06 -0.04 13 1 0.58 -0.05 0.08 -0.16 -0.09 0.13 -0.59 -0.01 -0.02 14 6 -0.02 0.00 0.00 -0.06 0.08 -0.02 -0.01 -0.01 -0.01 15 1 0.06 0.01 0.01 -0.08 0.04 -0.03 0.07 -0.04 0.05 16 1 0.03 -0.01 0.01 -0.06 -0.06 -0.06 -0.02 0.01 0.00 17 8 0.01 0.00 0.00 0.06 -0.05 0.02 0.00 0.00 0.00 18 16 0.00 -0.01 0.09 -0.01 0.00 0.14 0.00 0.00 0.08 19 8 0.01 0.01 -0.19 0.01 0.01 -0.27 0.00 0.00 -0.13 28 29 30 A A A Frequencies -- 1114.5574 1151.5024 1155.3916 Red. masses -- 5.7721 1.2209 1.3541 Frc consts -- 4.2246 0.9538 1.0650 IR Inten -- 37.1268 4.8559 4.0886 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 0.01 0.00 0.04 0.00 0.05 -0.05 0.01 2 6 -0.05 0.09 0.00 0.01 -0.04 0.01 -0.02 0.00 -0.01 3 6 0.10 0.10 -0.04 -0.01 -0.06 -0.03 -0.03 0.00 0.01 4 6 -0.01 0.00 0.01 0.01 0.05 0.00 0.04 0.05 0.00 5 6 -0.09 0.05 -0.02 -0.01 0.00 0.00 -0.08 0.05 -0.02 6 6 -0.02 -0.03 0.00 -0.01 -0.03 0.00 -0.07 -0.06 -0.01 7 1 0.24 -0.07 0.05 -0.03 0.03 -0.02 0.48 -0.02 0.08 8 1 0.07 0.01 -0.03 0.28 0.07 0.01 0.39 0.09 0.06 9 1 -0.07 0.07 -0.02 -0.08 -0.15 0.00 0.16 0.52 -0.02 10 1 -0.08 0.05 -0.02 0.18 -0.30 0.06 0.17 -0.40 0.06 11 6 0.09 -0.05 0.00 -0.04 0.01 0.00 0.00 -0.01 0.01 12 1 -0.05 -0.05 0.01 0.04 0.06 0.00 0.09 0.01 0.00 13 1 0.03 -0.10 0.12 0.01 0.05 -0.07 0.02 0.00 -0.01 14 6 0.33 -0.26 0.15 0.00 0.04 -0.03 -0.02 0.02 0.00 15 1 0.61 -0.10 0.18 0.58 0.00 0.17 -0.16 0.01 -0.04 16 1 -0.26 -0.10 0.00 -0.59 0.07 -0.14 0.19 -0.01 0.04 17 8 -0.28 0.18 -0.09 0.01 0.00 0.05 0.01 -0.01 -0.01 18 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1162.5020 1204.4419 1235.0026 Red. masses -- 1.3675 1.1580 1.1518 Frc consts -- 1.0889 0.9897 1.0350 IR Inten -- 22.2077 39.4242 44.0302 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.01 -0.01 0.02 0.00 -0.02 -0.02 0.00 2 6 0.00 -0.06 0.00 -0.03 0.00 -0.02 0.06 0.01 0.01 3 6 0.02 -0.06 0.03 0.02 0.01 0.00 0.01 -0.03 0.00 4 6 0.01 0.07 -0.01 0.00 -0.01 0.00 -0.05 0.01 -0.01 5 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.02 0.00 6 6 0.01 -0.01 0.00 0.01 0.01 0.00 0.01 -0.03 0.00 7 1 -0.27 0.03 -0.05 0.27 0.04 0.02 -0.35 -0.05 -0.05 8 1 0.26 0.09 0.05 -0.05 -0.01 -0.01 -0.28 -0.01 -0.04 9 1 -0.24 -0.48 0.01 -0.07 -0.15 0.00 0.19 0.39 0.00 10 1 0.26 -0.38 0.08 -0.06 0.12 -0.02 0.14 -0.21 0.04 11 6 -0.03 0.02 0.00 -0.07 -0.07 0.04 0.04 -0.04 0.02 12 1 0.02 0.05 0.00 0.40 0.48 0.08 -0.24 0.42 0.12 13 1 -0.10 0.04 -0.06 0.45 0.22 -0.46 -0.27 0.16 -0.39 14 6 0.07 0.01 0.04 -0.01 -0.01 0.00 0.02 -0.01 0.01 15 1 -0.29 0.07 -0.13 -0.03 0.01 -0.02 0.01 0.05 -0.07 16 1 0.42 0.00 0.11 0.02 0.01 0.01 -0.04 0.08 0.03 17 8 -0.04 0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 19 8 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1242.6956 1245.3226 1275.8212 Red. masses -- 1.1656 1.2202 1.4353 Frc consts -- 1.0605 1.1149 1.3765 IR Inten -- 19.1718 4.0736 45.5954 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.01 -0.05 0.00 -0.01 -0.01 0.03 0.00 2 6 0.03 -0.04 0.01 -0.03 0.03 -0.01 0.05 0.01 0.01 3 6 -0.06 -0.02 0.00 0.06 0.01 0.01 -0.07 -0.04 0.00 4 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.08 -0.03 -0.01 5 6 -0.01 -0.03 0.00 0.01 0.04 0.00 0.05 -0.01 0.01 6 6 -0.03 0.00 -0.01 0.03 -0.01 0.01 0.05 -0.04 0.01 7 1 0.14 0.01 0.02 -0.02 0.00 0.00 -0.32 0.00 -0.05 8 1 0.27 0.02 0.04 -0.29 -0.03 -0.05 0.20 -0.01 0.04 9 1 -0.04 -0.08 0.00 0.03 0.06 0.00 0.22 0.35 0.00 10 1 -0.24 0.32 -0.07 0.22 -0.28 0.06 -0.02 0.06 -0.01 11 6 0.01 0.00 0.00 -0.02 0.01 -0.01 -0.10 0.02 -0.02 12 1 -0.17 0.11 0.03 0.20 -0.21 -0.06 0.24 -0.11 -0.05 13 1 -0.25 0.04 -0.11 0.27 -0.08 0.21 0.35 -0.03 0.12 14 6 -0.01 -0.05 0.00 -0.03 -0.07 0.01 0.00 0.01 0.00 15 1 0.27 0.31 -0.33 0.00 0.30 -0.42 0.41 -0.01 0.14 16 1 0.14 0.48 0.25 -0.18 0.47 0.18 0.48 -0.03 0.10 17 8 0.00 0.01 0.00 0.01 -0.02 0.01 -0.03 0.04 -0.01 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 -- 1282.1217 1304.2926 1347.7823 Red. masses -- 2.0789 1.3124 4.2159 Frc consts -- 2.0135 1.3154 4.5121 IR Inten -- 33.0484 16.4859 1.8424 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 0.05 0.00 0.01 0.14 -0.11 0.03 2 6 -0.06 0.13 -0.02 0.04 0.01 0.00 0.24 -0.05 0.05 3 6 0.05 0.16 -0.01 -0.04 0.01 -0.01 0.21 0.05 0.03 4 6 0.03 -0.05 0.01 -0.03 0.01 0.00 0.10 0.15 0.00 5 6 -0.01 -0.01 0.00 -0.02 -0.04 0.00 -0.16 0.07 -0.03 6 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.14 -0.11 -0.01 7 1 -0.60 -0.10 -0.09 -0.34 -0.03 -0.05 -0.42 -0.15 -0.05 8 1 0.65 0.02 0.11 0.33 0.04 0.05 -0.45 0.10 -0.08 9 1 -0.08 -0.16 0.00 0.09 0.18 0.00 -0.24 -0.11 -0.03 10 1 0.06 -0.10 0.02 -0.17 0.21 -0.05 -0.32 0.16 -0.07 11 6 0.09 -0.07 0.02 -0.06 0.01 -0.01 -0.17 0.07 -0.03 12 1 -0.01 0.10 0.04 0.12 -0.02 -0.02 0.07 0.00 -0.04 13 1 0.09 0.01 -0.09 0.18 0.00 0.04 0.13 0.03 0.03 14 6 -0.14 -0.07 -0.03 0.11 0.02 0.03 -0.13 -0.06 -0.02 15 1 0.09 -0.04 0.02 -0.52 0.05 -0.20 0.14 -0.07 0.09 16 1 0.05 0.01 0.03 -0.50 0.07 -0.09 0.14 -0.09 0.01 17 8 0.03 0.00 0.02 0.00 -0.03 0.00 0.00 0.01 0.00 18 16 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1477.8642 1535.3485 1645.0973 Red. masses -- 4.6884 4.9087 10.4018 Frc consts -- 6.0332 6.8176 16.5860 IR Inten -- 18.4939 35.5266 0.9274 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.18 0.02 0.20 0.08 0.03 -0.26 -0.13 -0.03 2 6 0.24 0.11 0.03 -0.23 0.16 -0.05 0.17 0.44 -0.01 3 6 -0.26 0.05 -0.05 -0.17 -0.19 -0.01 -0.11 -0.32 0.01 4 6 0.06 -0.17 0.03 0.20 -0.04 0.04 0.34 0.19 0.04 5 6 0.17 0.17 0.01 -0.04 0.22 -0.03 -0.26 -0.40 -0.01 6 6 -0.20 0.12 -0.04 0.00 -0.23 0.02 0.08 0.20 -0.01 7 1 0.05 -0.14 0.02 -0.49 0.01 -0.08 0.02 -0.04 0.01 8 1 -0.09 -0.15 0.00 -0.48 -0.09 -0.07 -0.18 0.07 -0.03 9 1 -0.17 -0.52 0.02 -0.18 -0.15 -0.02 0.02 0.14 -0.01 10 1 0.22 -0.47 0.08 -0.21 0.14 -0.05 0.07 0.06 0.01 11 6 -0.08 0.00 -0.01 0.07 -0.05 0.02 0.00 -0.03 0.00 12 1 0.03 0.04 0.00 0.07 -0.03 -0.01 0.07 0.01 0.00 13 1 0.12 0.00 0.00 0.09 -0.02 0.03 0.20 0.00 0.04 14 6 0.07 0.01 0.01 0.04 0.05 0.00 0.02 0.04 0.00 15 1 -0.07 0.02 -0.05 0.11 0.05 -0.02 0.12 0.04 -0.03 16 1 -0.06 0.04 0.01 0.08 0.06 0.04 0.08 0.05 0.06 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 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 -- 1647.6524 2648.0014 2663.5164 Red. masses -- 10.6714 1.0840 1.0861 Frc consts -- 17.0688 4.4784 4.5397 IR Inten -- 16.7522 51.2199 102.2764 Atom AN X Y Z X Y Z X Y Z 1 6 0.41 -0.11 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.19 0.23 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.26 -0.36 0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.35 0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.15 -0.12 0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.34 0.33 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.16 -0.09 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.08 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.04 -0.15 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.03 -0.03 0.01 0.00 0.00 0.00 0.00 -0.04 -0.08 12 1 0.06 -0.02 -0.03 0.00 0.00 -0.01 0.06 -0.16 0.71 13 1 0.08 0.00 0.05 0.00 0.00 0.00 -0.04 0.62 0.27 14 6 0.00 0.03 0.00 0.02 -0.01 -0.08 0.00 0.00 0.00 15 1 0.14 0.03 0.01 -0.09 0.45 0.33 0.00 0.00 0.00 16 1 0.10 0.01 0.02 -0.17 -0.34 0.73 0.00 0.00 0.01 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 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 -- 2711.6464 2732.0918 2747.7612 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5289 4.6094 4.7578 IR Inten -- 65.6138 102.8419 26.1035 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 0.01 -0.03 0.00 2 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 7 1 0.00 0.00 0.00 -0.01 0.11 -0.01 -0.02 0.35 -0.04 8 1 0.00 -0.05 0.01 0.00 -0.01 0.00 -0.05 0.61 -0.07 9 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.45 -0.22 0.09 10 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.38 -0.27 -0.04 11 6 0.00 0.00 0.00 -0.01 0.05 -0.02 0.00 0.00 0.00 12 1 0.00 0.00 -0.03 0.05 -0.11 0.67 0.00 0.00 -0.03 13 1 0.00 0.03 0.02 0.03 -0.64 -0.33 0.00 0.04 0.02 14 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.15 0.62 0.51 -0.01 0.03 0.02 0.00 0.02 0.02 16 1 0.12 0.20 -0.52 0.01 0.01 -0.02 0.00 0.01 -0.02 17 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2752.4905 2757.7638 2767.2947 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.2452 206.0001 130.5872 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 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 -0.05 0.01 0.01 -0.02 0.00 0.00 0.03 0.00 5 6 -0.01 0.00 0.00 0.04 -0.02 0.01 -0.04 0.02 -0.01 6 6 -0.04 -0.02 0.00 -0.01 -0.02 0.00 -0.04 -0.03 0.00 7 1 0.03 -0.44 0.04 -0.05 0.68 -0.07 -0.03 0.44 -0.04 8 1 -0.05 0.63 -0.07 -0.02 0.30 -0.03 0.03 -0.33 0.04 9 1 0.10 -0.05 0.02 -0.53 0.25 -0.11 0.54 -0.26 0.11 10 1 0.51 0.36 0.05 0.23 0.16 0.02 0.45 0.32 0.05 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.03 0.00 0.01 -0.04 0.00 0.01 -0.04 13 1 0.00 -0.04 -0.02 0.00 0.05 0.02 0.00 0.05 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.02 0.01 0.00 0.01 0.00 0.00 -0.02 -0.02 16 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 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 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 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 -- 839.878152448.985712931.63359 X 0.99998 0.00115 0.00654 Y -0.00098 0.99966 -0.02609 Z -0.00657 0.02608 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02954 Rotational constants (GHZ): 2.14881 0.73693 0.61561 Zero-point vibrational energy 355783.1 (Joules/Mol) 85.03420 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.09 139.90 203.32 324.43 366.70 (Kelvin) 423.55 487.70 565.46 590.04 628.81 654.37 818.26 883.26 919.66 954.17 1074.73 1140.60 1191.42 1229.95 1256.75 1291.30 1357.99 1397.28 1416.37 1522.24 1539.84 1572.41 1603.60 1656.75 1662.35 1672.58 1732.92 1776.89 1787.96 1791.74 1835.62 1844.68 1876.58 1939.16 2126.31 2209.02 2366.93 2370.60 3809.88 3832.20 3901.45 3930.87 3953.41 3960.22 3967.80 3981.51 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099705 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021697 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.342 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.898 Vibration 1 0.593 1.984 5.976 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.915 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.449 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137696D-45 -45.861080 -105.599038 Total V=0 0.294677D+17 16.469346 37.922070 Vib (Bot) 0.182980D-59 -59.737596 -137.550899 Vib (Bot) 1 0.743134D+01 0.871067 2.005706 Vib (Bot) 2 0.211176D+01 0.324644 0.747522 Vib (Bot) 3 0.143839D+01 0.157876 0.363523 Vib (Bot) 4 0.875175D+00 -0.057905 -0.133332 Vib (Bot) 5 0.763992D+00 -0.116911 -0.269199 Vib (Bot) 6 0.648042D+00 -0.188397 -0.433800 Vib (Bot) 7 0.548151D+00 -0.261099 -0.601204 Vib (Bot) 8 0.455821D+00 -0.341206 -0.785656 Vib (Bot) 9 0.431379D+00 -0.365141 -0.840768 Vib (Bot) 10 0.396471D+00 -0.401788 -0.925152 Vib (Bot) 11 0.375576D+00 -0.425302 -0.979294 Vib (Bot) 12 0.270958D+00 -0.567098 -1.305792 Vib (Bot) 13 0.239749D+00 -0.620244 -1.428164 Vib (V=0) 0.391588D+03 2.592829 5.970210 Vib (V=0) 1 0.794814D+01 0.900266 2.072938 Vib (V=0) 2 0.267014D+01 0.426535 0.982133 Vib (V=0) 3 0.202281D+01 0.305956 0.704489 Vib (V=0) 4 0.150793D+01 0.178382 0.410741 Vib (V=0) 5 0.141306D+01 0.150161 0.345759 Vib (V=0) 6 0.131851D+01 0.120083 0.276502 Vib (V=0) 7 0.124194D+01 0.094099 0.216672 Vib (V=0) 8 0.117659D+01 0.070625 0.162619 Vib (V=0) 9 0.116037D+01 0.064596 0.148739 Vib (V=0) 10 0.113811D+01 0.056186 0.129373 Vib (V=0) 11 0.112535D+01 0.051286 0.118090 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105451D+01 0.023050 0.053075 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879028D+06 5.944003 13.686572 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009422 0.000002853 -0.000000336 2 6 0.000009958 0.000006425 -0.000000706 3 6 0.000005706 -0.000005497 -0.000002506 4 6 -0.000008459 0.000004007 0.000000309 5 6 0.000007328 0.000005017 -0.000000995 6 6 -0.000001177 -0.000007838 0.000000698 7 1 0.000000559 -0.000000497 0.000000014 8 1 0.000001211 -0.000000202 0.000001121 9 1 -0.000001415 -0.000000471 0.000001353 10 1 -0.000000306 0.000001373 -0.000000965 11 6 -0.000016857 -0.000010612 0.000001430 12 1 -0.000000159 -0.000000874 0.000000118 13 1 0.000004531 0.000002722 0.000003665 14 6 -0.000009231 -0.000000618 -0.000001658 15 1 0.000003291 0.000002478 0.000001839 16 1 0.000001546 0.000001601 -0.000000813 17 8 0.000002924 -0.000004238 -0.000002467 18 16 0.000009717 0.000004072 0.000001146 19 8 0.000000254 0.000000300 -0.000001249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016857 RMS 0.000004683 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010671 RMS 0.000002142 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 --- 0.00033 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01805 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03738 0.04383 0.04579 Eigenvalues --- 0.05348 0.07472 0.08149 0.08910 0.09104 Eigenvalues --- 0.09384 0.10664 0.10921 0.11173 0.11241 Eigenvalues --- 0.14503 0.15119 0.15695 0.15870 0.16009 Eigenvalues --- 0.16695 0.19258 0.20707 0.24243 0.24998 Eigenvalues --- 0.25241 0.25460 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35814 0.37866 0.40882 Eigenvalues --- 0.48203 0.49705 0.52472 0.53129 0.53993 Eigenvalues --- 0.68856 Angle between quadratic step and forces= 73.72 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012918 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66244 0.00001 0.00000 0.00004 0.00004 2.66248 R2 2.63292 0.00000 0.00000 -0.00003 -0.00003 2.63290 R3 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R4 2.65460 0.00000 0.00000 -0.00002 -0.00002 2.65458 R5 2.81651 0.00000 0.00000 0.00001 0.00001 2.81652 R6 2.65766 0.00001 0.00000 0.00003 0.00003 2.65769 R7 2.84453 0.00000 0.00000 -0.00002 -0.00002 2.84451 R8 2.63335 0.00000 0.00000 -0.00003 -0.00003 2.63332 R9 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R10 2.64562 0.00000 0.00000 0.00003 0.00003 2.64565 R11 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R12 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R13 2.09680 0.00000 0.00000 0.00000 0.00000 2.09679 R14 2.09412 -0.00001 0.00000 -0.00003 -0.00003 2.09409 R15 3.44483 0.00001 0.00000 0.00007 0.00007 3.44490 R16 2.09961 0.00000 0.00000 0.00002 0.00002 2.09963 R17 2.10123 0.00000 0.00000 0.00001 0.00001 2.10124 R18 2.69689 0.00000 0.00000 0.00001 0.00001 2.69690 R19 3.18852 0.00000 0.00000 -0.00004 -0.00004 3.18848 R20 2.76653 0.00000 0.00000 0.00000 0.00000 2.76654 A1 2.10867 0.00000 0.00000 0.00000 0.00000 2.10868 A2 2.08776 0.00000 0.00000 -0.00002 -0.00002 2.08774 A3 2.08675 0.00000 0.00000 0.00002 0.00002 2.08676 A4 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A5 2.05711 0.00000 0.00000 -0.00003 -0.00003 2.05707 A6 2.14545 0.00000 0.00000 0.00004 0.00004 2.14548 A7 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A8 2.16005 0.00000 0.00000 0.00001 0.00001 2.16006 A9 2.03651 0.00000 0.00000 -0.00001 -0.00001 2.03651 A10 2.10882 0.00000 0.00000 0.00001 0.00001 2.10883 A11 2.08854 0.00000 0.00000 -0.00002 -0.00002 2.08852 A12 2.08582 0.00000 0.00000 0.00002 0.00002 2.08584 A13 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A14 2.09729 0.00000 0.00000 0.00002 0.00002 2.09731 A15 2.09644 0.00000 0.00000 -0.00002 -0.00002 2.09642 A16 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A17 2.09566 0.00000 0.00000 0.00002 0.00002 2.09569 A18 2.09481 0.00000 0.00000 -0.00002 -0.00002 2.09479 A19 1.91348 0.00000 0.00000 0.00001 0.00001 1.91348 A20 1.93642 0.00000 0.00000 0.00003 0.00003 1.93645 A21 1.98426 -0.00001 0.00000 -0.00001 -0.00001 1.98425 A22 1.85351 0.00000 0.00000 0.00000 0.00000 1.85352 A23 1.87503 0.00000 0.00000 0.00000 0.00000 1.87503 A24 1.89562 0.00000 0.00000 -0.00003 -0.00003 1.89559 A25 1.95180 0.00000 0.00000 0.00003 0.00003 1.95183 A26 1.92874 0.00000 0.00000 0.00001 0.00001 1.92875 A27 2.00158 0.00000 0.00000 -0.00001 -0.00001 2.00157 A28 1.90900 0.00000 0.00000 -0.00003 -0.00003 1.90897 A29 1.78358 0.00000 0.00000 -0.00001 -0.00001 1.78357 A30 1.88233 0.00000 0.00000 0.00000 0.00000 1.88234 A31 2.05601 0.00000 0.00000 0.00002 0.00002 2.05603 A32 1.69653 0.00000 0.00000 0.00006 0.00006 1.69659 A33 1.87771 0.00000 0.00000 -0.00003 -0.00003 1.87767 A34 1.91639 0.00000 0.00000 0.00000 0.00000 1.91639 D1 0.00019 0.00000 0.00000 -0.00005 -0.00005 0.00014 D2 3.12204 0.00000 0.00000 -0.00008 -0.00008 3.12195 D3 3.13871 0.00000 0.00000 -0.00004 -0.00004 3.13867 D4 -0.02262 0.00000 0.00000 -0.00008 -0.00008 -0.02270 D5 -0.00021 0.00000 0.00000 -0.00003 -0.00003 -0.00024 D6 3.13926 0.00000 0.00000 -0.00003 -0.00003 3.13924 D7 -3.13874 0.00000 0.00000 -0.00004 -0.00004 -3.13877 D8 0.00073 0.00000 0.00000 -0.00004 -0.00004 0.00070 D9 -0.00174 0.00000 0.00000 0.00010 0.00010 -0.00164 D10 -3.11349 0.00000 0.00000 0.00009 0.00009 -3.11340 D11 -3.12254 0.00000 0.00000 0.00013 0.00013 -3.12240 D12 0.04890 0.00000 0.00000 0.00012 0.00012 0.04902 D13 -1.42691 0.00000 0.00000 0.00012 0.00012 -1.42680 D14 0.61483 0.00000 0.00000 0.00014 0.00014 0.61497 D15 2.75742 0.00000 0.00000 0.00012 0.00012 2.75754 D16 1.69415 0.00000 0.00000 0.00008 0.00008 1.69423 D17 -2.54730 0.00000 0.00000 0.00010 0.00010 -2.54719 D18 -0.40471 0.00000 0.00000 0.00008 0.00008 -0.40462 D19 0.00337 0.00000 0.00000 -0.00007 -0.00007 0.00330 D20 -3.13597 0.00000 0.00000 -0.00009 -0.00009 -3.13606 D21 3.11720 0.00000 0.00000 -0.00006 -0.00006 3.11714 D22 -0.02215 0.00000 0.00000 -0.00008 -0.00008 -0.02222 D23 -2.25489 0.00000 0.00000 -0.00019 -0.00019 -2.25507 D24 1.89720 0.00000 0.00000 -0.00018 -0.00018 1.89702 D25 -0.23465 0.00000 0.00000 -0.00019 -0.00019 -0.23484 D26 0.91576 0.00000 0.00000 -0.00020 -0.00020 0.91557 D27 -1.21534 0.00000 0.00000 -0.00019 -0.00019 -1.21553 D28 2.93600 0.00000 0.00000 -0.00020 -0.00020 2.93580 D29 -0.00340 0.00000 0.00000 -0.00001 -0.00001 -0.00340 D30 3.14089 0.00000 0.00000 -0.00003 -0.00003 3.14086 D31 3.13595 0.00000 0.00000 0.00001 0.00001 3.13596 D32 -0.00295 0.00000 0.00000 -0.00001 -0.00001 -0.00297 D33 0.00180 0.00000 0.00000 0.00006 0.00006 0.00185 D34 -3.13768 0.00000 0.00000 0.00006 0.00006 -3.13762 D35 3.14070 0.00000 0.00000 0.00008 0.00008 3.14078 D36 0.00123 0.00000 0.00000 0.00008 0.00008 0.00131 D37 0.79664 0.00000 0.00000 -0.00017 -0.00017 0.79646 D38 -1.18376 0.00000 0.00000 -0.00019 -0.00019 -1.18395 D39 -1.32377 0.00000 0.00000 -0.00017 -0.00017 -1.32395 D40 2.97901 0.00000 0.00000 -0.00019 -0.00019 2.97883 D41 2.96149 0.00000 0.00000 -0.00016 -0.00016 2.96132 D42 0.98109 0.00000 0.00000 -0.00018 -0.00018 0.98091 D43 0.84751 0.00000 0.00000 0.00006 0.00006 0.84757 D44 2.96279 0.00000 0.00000 0.00008 0.00008 2.96287 D45 -1.30932 0.00000 0.00000 0.00004 0.00004 -1.30928 D46 -1.06464 0.00000 0.00000 0.00010 0.00010 -1.06454 D47 0.88426 0.00000 0.00000 0.00009 0.00009 0.88435 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000450 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-2.425824D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4089 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3933 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4048 -DE/DX = 0.0 ! ! R5 R(2,11) 1.4904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4064 -DE/DX = 0.0 ! ! R7 R(3,14) 1.5053 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3935 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0898 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0883 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0888 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1096 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1082 -DE/DX = 0.0 ! ! R15 R(11,18) 1.8229 -DE/DX = 0.0 ! ! R16 R(14,15) 1.1111 -DE/DX = 0.0 ! ! R17 R(14,16) 1.1119 -DE/DX = 0.0 ! ! R18 R(14,17) 1.4271 -DE/DX = 0.0 ! ! R19 R(17,18) 1.6873 -DE/DX = 0.0 ! ! R20 R(18,19) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8181 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.62 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.5617 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.201 -DE/DX = 0.0 ! ! A5 A(1,2,11) 117.8637 -DE/DX = 0.0 ! ! A6 A(3,2,11) 122.925 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5339 -DE/DX = 0.0 ! ! A8 A(2,3,14) 123.7618 -DE/DX = 0.0 ! ! A9 A(4,3,14) 116.6836 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.8266 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.6647 -DE/DX = 0.0 ! ! A12 A(5,4,8) 119.5085 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.7168 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.1657 -DE/DX = 0.0 ! ! A15 A(6,5,9) 120.1173 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9033 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0727 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.0238 -DE/DX = 0.0 ! ! A19 A(2,11,12) 109.6342 -DE/DX = 0.0 ! ! A20 A(2,11,13) 110.9487 -DE/DX = 0.0 ! ! A21 A(2,11,18) 113.6896 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.1985 -DE/DX = 0.0 ! ! A23 A(12,11,18) 107.4316 -DE/DX = 0.0 ! ! A24 A(13,11,18) 108.6109 -DE/DX = 0.0 ! ! A25 A(3,14,15) 111.8298 -DE/DX = 0.0 ! ! A26 A(3,14,16) 110.5086 -DE/DX = 0.0 ! ! A27 A(3,14,17) 114.6822 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.3776 -DE/DX = 0.0 ! ! A29 A(15,14,17) 102.1916 -DE/DX = 0.0 ! ! A30 A(16,14,17) 107.8497 -DE/DX = 0.0 ! ! A31 A(14,17,18) 117.8006 -DE/DX = 0.0 ! ! A32 A(11,18,17) 97.2038 -DE/DX = 0.0 ! ! A33 A(11,18,19) 107.5846 -DE/DX = 0.0 ! ! A34 A(17,18,19) 109.801 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0106 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 178.8795 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.835 -DE/DX = 0.0 ! ! D4 D(7,1,2,11) -1.2961 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0119 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.8666 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.8364 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0421 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0995 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -178.3898 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) -178.9081 -DE/DX = 0.0 ! ! D12 D(11,2,3,14) 2.8016 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) -81.7562 -DE/DX = 0.0 ! ! D14 D(1,2,11,13) 35.2271 -DE/DX = 0.0 ! ! D15 D(1,2,11,18) 157.9885 -DE/DX = 0.0 ! ! D16 D(3,2,11,12) 97.0674 -DE/DX = 0.0 ! ! D17 D(3,2,11,13) -145.9493 -DE/DX = 0.0 ! ! D18 D(3,2,11,18) -23.1879 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 0.1931 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) -179.6781 -DE/DX = 0.0 ! ! D21 D(14,3,4,5) 178.6023 -DE/DX = 0.0 ! ! D22 D(14,3,4,8) -1.2689 -DE/DX = 0.0 ! ! D23 D(2,3,14,15) -129.1955 -DE/DX = 0.0 ! ! D24 D(2,3,14,16) 108.7013 -DE/DX = 0.0 ! ! D25 D(2,3,14,17) -13.4445 -DE/DX = 0.0 ! ! D26 D(4,3,14,15) 52.4694 -DE/DX = 0.0 ! ! D27 D(4,3,14,16) -69.6338 -DE/DX = 0.0 ! ! D28 D(4,3,14,17) 168.2204 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.1946 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 179.9595 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.6768 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.1692 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.103 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.7755 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.949 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0705 -DE/DX = 0.0 ! ! D37 D(2,11,18,17) 45.644 -DE/DX = 0.0 ! ! D38 D(2,11,18,19) -67.8245 -DE/DX = 0.0 ! ! D39 D(12,11,18,17) -75.8465 -DE/DX = 0.0 ! ! D40 D(12,11,18,19) 170.685 -DE/DX = 0.0 ! ! D41 D(13,11,18,17) 169.6806 -DE/DX = 0.0 ! ! D42 D(13,11,18,19) 56.2121 -DE/DX = 0.0 ! ! D43 D(3,14,17,18) 48.5588 -DE/DX = 0.0 ! ! D44 D(15,14,17,18) 169.7553 -DE/DX = 0.0 ! ! D45 D(16,14,17,18) -75.0188 -DE/DX = 0.0 ! ! D46 D(14,17,18,11) -60.9995 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 11 15:44:44 2018.