Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9504. 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 05-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_ pre_ts_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity int=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=120,19=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=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- ex3 DA endo pre ts pm6 ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.28183 -0.70325 0.2701 C 2.04262 -1.28655 0.01453 C 0.88278 -0.49528 -0.10269 C 0.98641 0.89822 0.04117 C 2.24166 1.47692 0.30081 C 3.38326 0.68575 0.41307 H -0.44694 -2.17571 0.09337 H 4.17 -1.32651 0.36054 H 1.96967 -2.3676 -0.09306 C -0.40388 -1.18543 -0.40209 C -0.18879 1.83615 -0.02926 H 2.32363 2.55734 0.41794 H 4.34933 1.14494 0.61348 H -0.00709 2.6739 -0.73611 O -2.03103 0.94153 -0.83288 O -2.54937 -0.47595 1.2613 S -2.52543 -0.54278 -0.20097 H -0.42038 2.2468 0.97777 H -0.47722 -1.38109 -1.49182 Add virtual bond connecting atoms O15 and C11 Dist= 4.16D+00. Add virtual bond connecting atoms S17 and C10 Dist= 4.21D+00. The following ModRedundant input section has been read: B 10 17 F B 11 15 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 estimate D2E/DX2 ! ! R2 R(1,6) 1.4 estimate D2E/DX2 ! ! R3 R(1,8) 1.0888 estimate D2E/DX2 ! ! R4 R(2,3) 1.4089 estimate D2E/DX2 ! ! R5 R(2,9) 1.0888 estimate D2E/DX2 ! ! R6 R(3,4) 1.4047 estimate D2E/DX2 ! ! R7 R(3,10) 1.4904 estimate D2E/DX2 ! ! R8 R(4,5) 1.4064 estimate D2E/DX2 ! ! R9 R(4,11) 1.5052 estimate D2E/DX2 ! ! R10 R(5,6) 1.3935 estimate D2E/DX2 ! ! R11 R(5,12) 1.0898 estimate D2E/DX2 ! ! R12 R(6,13) 1.0883 estimate D2E/DX2 ! ! R13 R(7,10) 1.1082 estimate D2E/DX2 ! ! R14 R(10,17) 2.2259 Frozen ! ! R15 R(10,19) 1.1096 estimate D2E/DX2 ! ! R16 R(11,14) 1.1111 estimate D2E/DX2 ! ! R17 R(11,15) 2.2 Frozen ! ! R18 R(11,18) 1.1119 estimate D2E/DX2 ! ! R19 R(15,17) 1.6873 estimate D2E/DX2 ! ! R20 R(16,17) 1.464 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9033 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0744 estimate D2E/DX2 ! ! A3 A(6,1,8) 120.0223 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.8184 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.5628 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.6185 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.2004 estimate D2E/DX2 ! ! A8 A(2,3,10) 117.8599 estimate D2E/DX2 ! ! A9 A(4,3,10) 122.9294 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.5342 estimate D2E/DX2 ! ! A11 A(3,4,11) 123.761 estimate D2E/DX2 ! ! A12 A(5,4,11) 116.6841 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.8268 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.6631 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.51 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.7166 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.1157 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.1675 estimate D2E/DX2 ! ! A19 A(3,10,7) 110.9484 estimate D2E/DX2 ! ! A20 A(3,10,17) 132.1425 estimate D2E/DX2 ! ! A21 A(3,10,19) 109.6335 estimate D2E/DX2 ! ! A22 A(7,10,17) 100.4028 estimate D2E/DX2 ! ! A23 A(7,10,19) 106.1981 estimate D2E/DX2 ! ! A24 A(17,10,19) 94.396 estimate D2E/DX2 ! ! A25 A(4,11,14) 111.8336 estimate D2E/DX2 ! ! A26 A(4,11,15) 114.676 estimate D2E/DX2 ! ! A27 A(4,11,18) 110.5095 estimate D2E/DX2 ! ! A28 A(14,11,15) 102.1905 estimate D2E/DX2 ! ! A29 A(14,11,18) 109.376 estimate D2E/DX2 ! ! A30 A(15,11,18) 107.8538 estimate D2E/DX2 ! ! A31 A(11,15,17) 117.7938 estimate D2E/DX2 ! ! A32 A(10,17,15) 86.6098 estimate D2E/DX2 ! ! A33 A(10,17,16) 96.8353 estimate D2E/DX2 ! ! A34 A(15,17,16) 109.7977 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0141 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.8391 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.8648 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.0399 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.1064 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.9539 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.7727 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0749 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0085 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 178.874 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.8333 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -1.3012 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0941 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -178.3827 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -178.8992 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 2.8123 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 35.2633 estimate D2E/DX2 ! ! D18 D(2,3,10,17) 162.6498 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -81.7189 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -145.9166 estimate D2E/DX2 ! ! D21 D(4,3,10,17) -18.5301 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 97.1012 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.1887 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.6835 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 178.5963 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -1.2759 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -129.243 estimate D2E/DX2 ! ! D28 D(3,4,11,15) -13.4947 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 108.6526 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 52.4236 estimate D2E/DX2 ! ! D31 D(5,4,11,15) 168.1718 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -69.6808 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.1947 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 179.9579 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.6778 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.1697 estimate D2E/DX2 ! ! D37 D(3,10,17,15) 42.5383 estimate D2E/DX2 ! ! D38 D(3,10,17,16) -67.0112 estimate D2E/DX2 ! ! D39 D(7,10,17,15) 173.5617 estimate D2E/DX2 ! ! D40 D(7,10,17,16) 64.0122 estimate D2E/DX2 ! ! D41 D(19,10,17,15) -79.0664 estimate D2E/DX2 ! ! D42 D(19,10,17,16) 171.3841 estimate D2E/DX2 ! ! D43 D(4,11,15,17) 48.6017 estimate D2E/DX2 ! ! D44 D(14,11,15,17) 169.7989 estimate D2E/DX2 ! ! D45 D(18,11,15,17) -74.9759 estimate D2E/DX2 ! ! D46 D(11,15,17,10) -45.3908 estimate D2E/DX2 ! ! D47 D(11,15,17,16) 50.6587 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 3.281826 -0.703252 0.270098 2 6 0 2.042621 -1.286555 0.014529 3 6 0 0.882778 -0.495284 -0.102686 4 6 0 0.986415 0.898219 0.041174 5 6 0 2.241656 1.476922 0.300806 6 6 0 3.383261 0.685753 0.413068 7 1 0 -0.446944 -2.175712 0.093372 8 1 0 4.170001 -1.326509 0.360539 9 1 0 1.969673 -2.367603 -0.093057 10 6 0 -0.403877 -1.185428 -0.402093 11 6 0 -0.188787 1.836146 -0.029256 12 1 0 2.323631 2.557340 0.417935 13 1 0 4.349333 1.144940 0.613482 14 1 0 -0.007087 2.673898 -0.736108 15 8 0 -2.031032 0.941534 -0.832875 16 8 0 -2.549372 -0.475951 1.261297 17 16 0 -2.525432 -0.542783 -0.200974 18 1 0 -0.420381 2.246800 0.977771 19 1 0 -0.477218 -1.381087 -1.491818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393265 0.000000 3 C 2.436729 1.408930 0.000000 4 C 2.808207 2.426833 1.404737 0.000000 5 C 2.415793 2.785386 2.428776 1.406391 0.000000 6 C 1.400023 2.417881 2.813053 2.434814 1.393490 7 H 4.012866 2.644759 2.151845 3.392093 4.540191 8 H 1.088799 2.155705 3.422185 3.897003 3.403132 9 H 2.150277 1.088835 2.164951 3.413269 3.874206 10 C 3.777399 2.483778 1.490444 2.543813 3.818510 11 C 4.310836 3.838276 2.566946 1.505247 2.478918 12 H 3.401684 3.875207 3.415497 2.163973 1.089836 13 H 2.161781 3.404678 3.901312 3.420179 2.156451 14 H 4.820222 4.522162 3.352133 2.178130 2.750416 15 O 5.669949 4.719864 3.329850 3.141786 4.452834 16 O 5.919206 4.826789 3.693300 3.984825 5.262148 17 S 5.828541 4.633221 3.409957 3.803707 5.201549 18 H 4.786433 4.413481 3.222520 2.162165 2.852619 19 H 4.206450 2.937279 2.136334 3.112478 4.332896 6 7 8 9 10 6 C 0.000000 7 H 4.791728 0.000000 8 H 2.161231 4.701989 0.000000 9 H 3.402554 2.431381 2.476100 0.000000 10 C 4.302118 1.108153 4.639167 2.669603 0.000000 11 C 3.778701 4.022025 5.399385 4.725942 3.052078 12 H 2.150739 5.493925 4.300774 4.964017 4.703197 13 H 1.088262 5.856750 2.490823 4.301155 5.390270 14 H 4.094849 4.939659 5.886761 5.453240 3.894022 15 O 5.561687 3.617248 6.709773 5.244363 2.712410 16 O 6.104521 2.945069 6.832626 5.082753 2.805952 17 S 6.066217 2.659549 6.764491 4.852584 2.225855 18 H 4.150114 4.510153 5.849882 5.305822 3.699255 19 H 4.775324 1.773463 5.003084 2.986138 1.109577 11 12 13 14 15 11 C 0.000000 12 H 2.651857 0.000000 13 H 4.635236 2.477212 0.000000 14 H 1.111073 2.603392 4.810146 0.000000 15 O 2.200000 4.810243 6.545408 2.665858 0.000000 16 O 3.547348 5.801574 7.116113 4.513799 2.581375 17 S 3.338967 5.788542 7.125597 4.120129 1.687284 18 H 1.111924 2.817704 4.908867 1.814003 2.752518 19 H 3.545824 5.196453 5.840265 4.151509 2.871081 16 17 18 19 16 O 0.000000 17 S 1.463993 0.000000 18 H 3.467905 3.688151 0.000000 19 H 3.562685 2.562070 4.389039 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 3.134030 -0.991139 0.068726 2 6 0 1.842861 -1.474352 -0.132706 3 6 0 0.743132 -0.595191 -0.185203 4 6 0 0.960466 0.784122 -0.031743 5 6 0 2.267443 1.261466 0.172921 6 6 0 3.348782 0.383871 0.221355 7 1 0 -0.701215 -2.171755 0.057172 8 1 0 3.974871 -1.681656 0.109423 9 1 0 1.681870 -2.545018 -0.248104 10 6 0 -0.605600 -1.180670 -0.429255 11 6 0 -0.141047 1.809999 -0.035212 12 1 0 2.437829 2.330678 0.297407 13 1 0 4.355763 0.764998 0.379610 14 1 0 0.070853 2.641446 -0.741100 15 8 0 -2.082770 1.070326 -0.758120 16 8 0 -2.608706 -0.333225 1.343530 17 16 0 -2.659429 -0.380769 -0.118811 18 1 0 -0.292267 2.222700 0.986153 19 1 0 -0.745438 -1.354548 -1.516165 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1809367 0.5793002 0.4997578 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 330.0389911139 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) = 0.100418586019 A.U. after 24 cycles NFock= 23 Conv=0.80D-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 -- -1.12079 -1.10974 -1.00791 -0.98655 -0.94671 Alpha occ. eigenvalues -- -0.89663 -0.84198 -0.78847 -0.75610 -0.71202 Alpha occ. eigenvalues -- -0.63264 -0.58189 -0.58136 -0.57458 -0.54400 Alpha occ. eigenvalues -- -0.53139 -0.52271 -0.51220 -0.49330 -0.47693 Alpha occ. eigenvalues -- -0.46950 -0.45855 -0.45041 -0.40791 -0.38947 Alpha occ. eigenvalues -- -0.36899 -0.36713 -0.35275 -0.31010 Alpha virt. eigenvalues -- -0.06250 -0.00564 0.00025 0.01372 0.04077 Alpha virt. eigenvalues -- 0.05848 0.08523 0.10866 0.14133 0.15516 Alpha virt. eigenvalues -- 0.16163 0.16351 0.16986 0.17226 0.17652 Alpha virt. eigenvalues -- 0.17970 0.19569 0.20099 0.20659 0.21305 Alpha virt. eigenvalues -- 0.21496 0.21809 0.21929 0.22282 0.22577 Alpha virt. eigenvalues -- 0.23057 0.24426 0.26678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.069375 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.254888 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.765719 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.220201 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.098437 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.198493 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841958 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856055 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.836961 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.605796 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.761820 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860976 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845013 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861989 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.736105 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.684754 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.805293 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854386 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.841780 Mulliken charges: 1 1 C -0.069375 2 C -0.254888 3 C 0.234281 4 C -0.220201 5 C -0.098437 6 C -0.198493 7 H 0.158042 8 H 0.143945 9 H 0.163039 10 C -0.605796 11 C 0.238180 12 H 0.139024 13 H 0.154987 14 H 0.138011 15 O -0.736105 16 O -0.684754 17 S 1.194707 18 H 0.145614 19 H 0.158220 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.074570 2 C -0.091849 3 C 0.234281 4 C -0.220201 5 C 0.040587 6 C -0.043506 10 C -0.289535 11 C 0.521805 15 O -0.736105 16 O -0.684754 17 S 1.194707 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7376 Y= 0.4404 Z= -2.0090 Tot= 3.4241 N-N= 3.300389911139D+02 E-N=-5.897741773927D+02 KE=-3.371755864864D+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 -0.002617855 -0.001836676 -0.000721553 2 6 0.004458256 -0.000510861 0.000933548 3 6 -0.033484518 0.000791133 0.001159913 4 6 -0.028164519 -0.000650809 -0.006827711 5 6 0.000281187 0.004126656 -0.000156614 6 6 -0.001465612 0.002561300 0.000328499 7 1 -0.003503310 0.010759265 0.000320665 8 1 0.000369987 -0.000203983 0.000006784 9 1 -0.000426102 -0.000201464 -0.000059876 10 6 -0.028260749 -0.017210481 -0.014068244 11 6 0.003290016 -0.011153558 -0.004369886 12 1 0.000813326 0.000133155 0.000045620 13 1 -0.000266687 0.000189571 -0.000046208 14 1 -0.021266453 -0.015655819 -0.006839237 15 8 0.039426969 -0.009443457 0.042798324 16 8 -0.011526842 -0.003091395 -0.005231594 17 16 0.104009253 0.051217310 -0.004096198 18 1 -0.021703442 -0.014333598 -0.010295022 19 1 0.000037096 0.004513710 0.007118788 ------------------------------------------------------------------- Cartesian Forces: Max 0.104009253 RMS 0.019778757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084220177 RMS 0.014426199 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 --- 0.00639 0.00895 0.01406 0.01504 0.01647 Eigenvalues --- 0.02054 0.02068 0.02084 0.02126 0.02128 Eigenvalues --- 0.02149 0.02889 0.05027 0.05950 0.07130 Eigenvalues --- 0.07911 0.11814 0.12068 0.12652 0.13388 Eigenvalues --- 0.14498 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.20597 0.22000 0.22275 0.22751 0.24217 Eigenvalues --- 0.24681 0.31354 0.32397 0.32487 0.32645 Eigenvalues --- 0.32689 0.32796 0.34832 0.34948 0.34952 Eigenvalues --- 0.35014 0.36404 0.40486 0.41166 0.44293 Eigenvalues --- 0.45146 0.45828 0.46531 0.899531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.15116365D-02 EMin= 6.38664748D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.809 Iteration 1 RMS(Cart)= 0.04338749 RMS(Int)= 0.00274460 Iteration 2 RMS(Cart)= 0.00239712 RMS(Int)= 0.00186170 Iteration 3 RMS(Cart)= 0.00000522 RMS(Int)= 0.00186170 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00186170 Iteration 1 RMS(Cart)= 0.00015198 RMS(Int)= 0.00003487 Iteration 2 RMS(Cart)= 0.00001261 RMS(Int)= 0.00003617 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00003638 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00003640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63289 -0.00154 0.00000 -0.00323 -0.00315 2.62974 R2 2.64566 0.00223 0.00000 0.00185 0.00187 2.64753 R3 2.05753 0.00042 0.00000 0.00087 0.00087 2.05840 R4 2.66249 0.00228 0.00000 0.00478 0.00484 2.66733 R5 2.05760 0.00023 0.00000 0.00048 0.00048 2.05808 R6 2.65457 0.00263 0.00000 0.01159 0.01168 2.66625 R7 2.81653 -0.02552 0.00000 -0.05028 -0.04934 2.76720 R8 2.65769 0.00091 0.00000 0.00233 0.00225 2.65994 R9 2.84450 -0.02388 0.00000 -0.05040 -0.05117 2.79333 R10 2.63331 -0.00220 0.00000 -0.00442 -0.00447 2.62884 R11 2.05949 0.00020 0.00000 0.00041 0.00041 2.05990 R12 2.05652 -0.00017 0.00000 -0.00034 -0.00034 2.05618 R13 2.09411 -0.00934 0.00000 -0.02043 -0.02043 2.07367 R14 4.20626 -0.06032 0.00000 0.00000 0.00000 4.20626 R15 2.09680 -0.00779 0.00000 -0.01712 -0.01712 2.07968 R16 2.09962 -0.01093 0.00000 -0.02413 -0.02413 2.07550 R17 4.15740 -0.08422 0.00000 0.00000 0.00000 4.15740 R18 2.10123 -0.01010 0.00000 -0.02234 -0.02234 2.07889 R19 3.18850 -0.05660 0.00000 -0.11595 -0.11599 3.07252 R20 2.76655 -0.00518 0.00000 -0.00445 -0.00445 2.76210 A1 2.09271 0.00100 0.00000 0.00190 0.00198 2.09469 A2 2.09569 -0.00046 0.00000 -0.00078 -0.00082 2.09487 A3 2.09478 -0.00054 0.00000 -0.00111 -0.00115 2.09363 A4 2.10868 -0.00022 0.00000 0.00337 0.00348 2.11216 A5 2.08677 0.00054 0.00000 0.00002 -0.00003 2.08673 A6 2.08774 -0.00031 0.00000 -0.00339 -0.00344 2.08429 A7 2.08044 -0.00192 0.00000 -0.00818 -0.00858 2.07186 A8 2.05704 0.00021 0.00000 -0.01443 -0.01486 2.04218 A9 2.14552 0.00171 0.00000 0.02258 0.02341 2.16893 A10 2.08627 0.00179 0.00000 0.00290 0.00332 2.08958 A11 2.16004 0.00685 0.00000 0.03490 0.03387 2.19391 A12 2.03652 -0.00866 0.00000 -0.03788 -0.03727 1.99925 A13 2.10883 -0.00119 0.00000 -0.00016 -0.00032 2.10850 A14 2.08852 0.00141 0.00000 0.00336 0.00344 2.09196 A15 2.08584 -0.00023 0.00000 -0.00321 -0.00313 2.08271 A16 2.08945 0.00054 0.00000 0.00018 0.00012 2.08957 A17 2.09642 0.00003 0.00000 0.00109 0.00112 2.09753 A18 2.09732 -0.00056 0.00000 -0.00127 -0.00124 2.09608 A19 1.93641 0.01169 0.00000 0.03393 0.03111 1.96753 A20 2.30632 -0.03337 0.00000 -0.09914 -0.09799 2.20833 A21 1.91347 0.00737 0.00000 0.02773 0.02746 1.94093 A22 1.75236 0.00862 0.00000 0.00565 0.00471 1.75707 A23 1.85351 0.00023 0.00000 0.02746 0.02648 1.87999 A24 1.64752 0.00902 0.00000 0.02309 0.02280 1.67032 A25 1.95186 0.01480 0.00000 0.07583 0.07071 2.02257 A26 2.00147 -0.00154 0.00000 -0.01906 -0.01975 1.98172 A27 1.92875 0.01491 0.00000 0.07895 0.07299 2.00174 A28 1.78356 -0.01719 0.00000 -0.10195 -0.10019 1.68337 A29 1.90897 0.00551 0.00000 0.06304 0.05091 1.95988 A30 1.88240 -0.01938 0.00000 -0.11061 -0.10868 1.77372 A31 2.05589 -0.01090 0.00000 -0.05099 -0.05179 2.00410 A32 1.51163 0.02749 0.00000 0.06746 0.06661 1.57823 A33 1.69009 0.01686 0.00000 0.06860 0.06683 1.75692 A34 1.91633 0.00598 0.00000 0.03974 0.03617 1.95250 D1 -0.00025 0.00007 0.00000 0.00033 0.00041 0.00016 D2 -3.13878 -0.00029 0.00000 -0.00209 -0.00209 -3.14088 D3 3.13923 0.00020 0.00000 0.00139 0.00146 3.14069 D4 0.00070 -0.00015 0.00000 -0.00103 -0.00104 -0.00035 D5 0.00186 0.00020 0.00000 0.00095 0.00102 0.00287 D6 3.14079 0.00005 0.00000 0.00070 0.00068 3.14147 D7 -3.13762 0.00006 0.00000 -0.00010 -0.00003 -3.13766 D8 0.00131 -0.00008 0.00000 -0.00035 -0.00037 0.00094 D9 0.00015 -0.00055 0.00000 -0.00361 -0.00377 -0.00362 D10 3.12194 -0.00066 0.00000 -0.00509 -0.00509 3.11685 D11 3.13868 -0.00019 0.00000 -0.00118 -0.00127 3.13741 D12 -0.02271 -0.00030 0.00000 -0.00266 -0.00259 -0.02530 D13 -0.00164 0.00075 0.00000 0.00555 0.00572 0.00407 D14 -3.11336 0.00160 0.00000 0.00929 0.00979 -3.10357 D15 -3.12238 0.00089 0.00000 0.00758 0.00763 -3.11475 D16 0.04908 0.00173 0.00000 0.01132 0.01171 0.06079 D17 0.61546 0.00743 0.00000 0.04986 0.05068 0.66614 D18 2.83877 0.00043 0.00000 -0.00780 -0.00722 2.83156 D19 -1.42626 -0.00432 0.00000 -0.02094 -0.02108 -1.44734 D20 -2.54673 0.00727 0.00000 0.04792 0.04886 -2.49787 D21 -0.32341 0.00027 0.00000 -0.00974 -0.00904 -0.33245 D22 1.69474 -0.00448 0.00000 -0.02288 -0.02290 1.67184 D23 0.00329 -0.00050 0.00000 -0.00435 -0.00442 -0.00112 D24 -3.13607 -0.00011 0.00000 -0.00160 -0.00158 -3.13765 D25 3.11709 -0.00104 0.00000 -0.00665 -0.00693 3.11016 D26 -0.02227 -0.00065 0.00000 -0.00389 -0.00409 -0.02636 D27 -2.25572 0.01341 0.00000 0.09263 0.09641 -2.15930 D28 -0.23553 0.00068 0.00000 0.00209 0.00208 -0.23345 D29 1.89635 -0.01446 0.00000 -0.09654 -0.10085 1.79550 D30 0.91496 0.01408 0.00000 0.09566 0.09974 1.01470 D31 2.93515 0.00135 0.00000 0.00513 0.00540 2.94055 D32 -1.21616 -0.01379 0.00000 -0.09351 -0.09753 -1.31368 D33 -0.00340 0.00002 0.00000 0.00107 0.00101 -0.00239 D34 3.14086 0.00016 0.00000 0.00132 0.00134 -3.14099 D35 3.13597 -0.00036 0.00000 -0.00167 -0.00180 3.13416 D36 -0.00296 -0.00022 0.00000 -0.00142 -0.00148 -0.00444 D37 0.74243 0.00572 0.00000 0.04382 0.04555 0.78798 D38 -1.16957 -0.00288 0.00000 -0.00198 -0.00354 -1.17311 D39 3.02922 0.00289 0.00000 0.00692 0.00972 3.03894 D40 1.11722 -0.00571 0.00000 -0.03889 -0.03937 1.07785 D41 -1.37997 0.00627 0.00000 0.04087 0.04283 -1.33714 D42 2.99122 -0.00233 0.00000 -0.00493 -0.00626 2.98496 D43 0.84826 -0.00089 0.00000 0.00976 0.00899 0.85725 D44 2.96355 0.00489 0.00000 0.02420 0.02133 2.98488 D45 -1.30858 -0.00438 0.00000 0.00498 0.00683 -1.30175 D46 -0.79222 -0.01671 0.00000 -0.04853 -0.04931 -0.84153 D47 0.88416 0.01086 0.00000 0.04754 0.04891 0.93307 Item Value Threshold Converged? Maximum Force 0.057505 0.000450 NO RMS Force 0.010091 0.000300 NO Maximum Displacement 0.186583 0.001800 NO RMS Displacement 0.043509 0.001200 NO Predicted change in Energy=-2.318948D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.274732 -0.703759 0.270736 2 6 0 2.043639 -1.295462 0.004579 3 6 0 0.873479 -0.515869 -0.118976 4 6 0 0.971410 0.882964 0.037137 5 6 0 2.222560 1.469363 0.305544 6 6 0 3.366516 0.686192 0.420574 7 1 0 -0.444376 -2.193228 0.080970 8 1 0 4.167424 -1.320964 0.363695 9 1 0 1.980701 -2.376695 -0.109852 10 6 0 -0.368621 -1.225751 -0.431287 11 6 0 -0.155804 1.837765 -0.015066 12 1 0 2.300160 2.549480 0.430218 13 1 0 4.327729 1.151616 0.628832 14 1 0 -0.066198 2.645458 -0.753901 15 8 0 -2.007740 0.967736 -0.823389 16 8 0 -2.512292 -0.377216 1.294862 17 16 0 -2.439079 -0.453988 -0.162922 18 1 0 -0.492933 2.204823 0.965667 19 1 0 -0.460247 -1.411073 -1.512213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391597 0.000000 3 C 2.439917 1.411490 0.000000 4 C 2.806697 2.428224 1.410920 0.000000 5 C 2.414692 2.786907 2.437496 1.407581 0.000000 6 C 1.401014 2.418680 2.819805 2.433573 1.391123 7 H 4.010772 2.646136 2.142488 3.386640 4.536250 8 H 1.089258 2.154085 3.425087 3.895952 3.401735 9 H 2.148971 1.089091 2.165339 3.415501 3.875979 10 C 3.746910 2.452312 1.464337 2.542004 3.810614 11 C 4.278972 3.828191 2.570956 1.478168 2.427989 12 H 3.399822 3.876925 3.425405 2.167340 1.090053 13 H 2.163205 3.405136 3.907885 3.418648 2.153419 14 H 4.840346 4.534044 3.358588 2.192888 2.782812 15 O 5.647611 4.713943 3.316429 3.102100 4.406990 16 O 5.886010 4.823330 3.671731 3.912302 5.177590 17 S 5.735684 4.564087 3.313427 3.668637 5.064546 18 H 4.810206 4.428305 3.231981 2.180317 2.889735 19 H 4.198722 2.929756 2.126341 3.116526 4.335737 6 7 8 9 10 6 C 0.000000 7 H 4.788454 0.000000 8 H 2.161796 4.702072 0.000000 9 H 3.403397 2.439481 2.473980 0.000000 10 C 4.281640 1.097341 4.606167 2.635774 0.000000 11 C 3.731306 4.042450 5.367619 4.726024 3.098977 12 H 2.146869 5.490695 4.297840 4.965976 4.702866 13 H 1.088081 5.853300 2.491916 4.301532 5.369491 14 H 4.123305 4.924725 5.908052 5.461375 3.896383 15 O 5.523526 3.640558 6.691783 5.253761 2.766195 16 O 6.037848 3.007942 6.810018 5.114501 2.880091 17 S 5.945201 2.657683 6.683925 4.820173 2.225855 18 H 4.183147 4.486413 5.874732 5.316570 3.706180 19 H 4.772662 1.774894 4.994246 2.976116 1.100519 11 12 13 14 15 11 C 0.000000 12 H 2.595492 0.000000 13 H 4.581209 2.470730 0.000000 14 H 1.098306 2.647830 4.842532 0.000000 15 O 2.200000 4.757252 6.502378 2.566937 0.000000 16 O 3.489281 5.698496 7.040370 4.395153 2.559385 17 S 3.238416 5.642076 6.999609 3.947960 1.625905 18 H 1.100103 2.864762 4.945856 1.825699 2.650612 19 H 3.590136 5.203735 5.837479 4.145571 2.920264 16 17 18 19 16 O 0.000000 17 S 1.461639 0.000000 18 H 3.294405 3.482883 0.000000 19 H 3.627591 2.579219 4.383567 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 3.126179 -0.940733 0.093373 2 6 0 1.853959 -1.463800 -0.117339 3 6 0 0.724592 -0.620708 -0.195001 4 6 0 0.906454 0.770925 -0.050161 5 6 0 2.198484 1.287588 0.161974 6 6 0 3.301150 0.442358 0.232249 7 1 0 -0.674453 -2.221707 0.069058 8 1 0 3.986451 -1.606348 0.151435 9 1 0 1.726381 -2.540160 -0.223603 10 6 0 -0.567125 -1.261281 -0.450769 11 6 0 -0.167320 1.786753 -0.059234 12 1 0 2.341063 2.362046 0.277855 13 1 0 4.294683 0.854189 0.397199 14 1 0 -0.064692 2.586280 -0.805224 15 8 0 -2.097411 1.018872 -0.783878 16 8 0 -2.584900 -0.290404 1.360558 17 16 0 -2.578302 -0.374947 -0.098619 18 1 0 -0.441451 2.174550 0.933082 19 1 0 -0.714902 -1.444057 -1.525894 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1751198 0.5951521 0.5128575 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.3687410333 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pre_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.009841 0.000315 -0.006155 Ang= 1.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.733168264913E-01 A.U. after 18 cycles NFock= 17 Conv=0.41D-08 -V/T= 1.0022 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 -0.001832403 -0.001911250 -0.000528860 2 6 0.006287548 0.000858691 0.001232421 3 6 -0.017218210 0.006741254 0.002865818 4 6 -0.017923193 -0.004794916 -0.005002842 5 6 0.002978403 0.002666766 0.000455966 6 6 -0.000301954 0.001878544 0.000459235 7 1 -0.002912273 0.005950085 0.000806476 8 1 0.000417463 -0.000080734 0.000061072 9 1 -0.000402985 -0.000221313 -0.000094359 10 6 -0.042998741 -0.003645169 -0.006697809 11 6 -0.020766237 -0.012399266 -0.010892450 12 1 0.000561009 0.000248483 -0.000047952 13 1 0.000060701 -0.000007473 -0.000065405 14 1 -0.013316444 -0.010827979 -0.005885546 15 8 0.046294286 -0.000980997 0.039316477 16 8 -0.004549344 -0.002411146 -0.003865897 17 16 0.081120772 0.026832621 -0.009799747 18 1 -0.014624282 -0.010760510 -0.006273583 19 1 -0.000874116 0.002864312 0.003956985 ------------------------------------------------------------------- Cartesian Forces: Max 0.081120772 RMS 0.016381043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077168658 RMS 0.011534368 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= -2.71D-02 DEPred=-2.32D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-01 DXNew= 5.0454D-01 1.1268D+00 Trust test= 1.17D+00 RLast= 3.76D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00648 0.00941 0.01405 0.01542 0.01654 Eigenvalues --- 0.02054 0.02068 0.02084 0.02126 0.02128 Eigenvalues --- 0.02149 0.03324 0.05278 0.05337 0.06104 Eigenvalues --- 0.08131 0.11560 0.11822 0.12018 0.12385 Eigenvalues --- 0.14373 0.15995 0.16000 0.16000 0.16002 Eigenvalues --- 0.19209 0.20802 0.22000 0.22749 0.24143 Eigenvalues --- 0.24675 0.29474 0.32026 0.32433 0.32579 Eigenvalues --- 0.32731 0.33078 0.34569 0.34833 0.34948 Eigenvalues --- 0.34952 0.35016 0.40493 0.41166 0.44704 Eigenvalues --- 0.45135 0.45830 0.46526 0.899011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.37083981D-03 EMin= 6.48119935D-03 Quartic linear search produced a step of 1.46630. Iteration 1 RMS(Cart)= 0.08298244 RMS(Int)= 0.01161545 Iteration 2 RMS(Cart)= 0.00881418 RMS(Int)= 0.00869147 Iteration 3 RMS(Cart)= 0.00006238 RMS(Int)= 0.00869126 Iteration 4 RMS(Cart)= 0.00000131 RMS(Int)= 0.00869126 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00869126 Iteration 1 RMS(Cart)= 0.00068366 RMS(Int)= 0.00015269 Iteration 2 RMS(Cart)= 0.00005337 RMS(Int)= 0.00015808 Iteration 3 RMS(Cart)= 0.00000416 RMS(Int)= 0.00015894 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00015901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62974 -0.00116 -0.00462 -0.00244 -0.00663 2.62311 R2 2.64753 0.00128 0.00275 -0.00113 0.00184 2.64937 R3 2.05840 0.00039 0.00127 0.00109 0.00236 2.06076 R4 2.66733 0.00428 0.00709 0.01704 0.02436 2.69169 R5 2.05808 0.00025 0.00071 0.00084 0.00155 2.05964 R6 2.66625 -0.00208 0.01713 -0.01100 0.00611 2.67237 R7 2.76720 -0.00709 -0.07234 0.05871 -0.00948 2.75771 R8 2.65994 0.00406 0.00330 0.02034 0.02319 2.68313 R9 2.79333 -0.01256 -0.07503 0.01250 -0.06629 2.72705 R10 2.62884 -0.00097 -0.00656 0.00091 -0.00587 2.62298 R11 2.05990 0.00028 0.00060 0.00118 0.00178 2.06169 R12 2.05618 0.00004 -0.00050 0.00091 0.00041 2.05659 R13 2.07367 -0.00467 -0.02996 0.00442 -0.02554 2.04814 R14 4.20626 -0.05803 0.00000 0.00000 0.00000 4.20626 R15 2.07968 -0.00430 -0.02510 0.00073 -0.02438 2.05530 R16 2.07550 -0.00509 -0.03538 0.00805 -0.02732 2.04817 R17 4.15740 -0.07717 0.00000 0.00000 0.00000 4.15740 R18 2.07889 -0.00470 -0.03276 0.00746 -0.02529 2.05360 R19 3.07252 -0.03958 -0.17007 -0.05474 -0.22436 2.84816 R20 2.76210 -0.00375 -0.00652 -0.00243 -0.00895 2.75315 A1 2.09469 0.00038 0.00290 -0.00289 0.00036 2.09504 A2 2.09487 -0.00001 -0.00121 0.00375 0.00237 2.09724 A3 2.09363 -0.00037 -0.00169 -0.00086 -0.00273 2.09090 A4 2.11216 0.00104 0.00510 0.01559 0.02103 2.13319 A5 2.08673 -0.00012 -0.00005 -0.00539 -0.00561 2.08112 A6 2.08429 -0.00093 -0.00505 -0.01020 -0.01542 2.06887 A7 2.07186 -0.00217 -0.01258 -0.01469 -0.02894 2.04292 A8 2.04218 0.00306 -0.02179 0.01438 -0.00881 2.03337 A9 2.16893 -0.00090 0.03432 0.00029 0.03770 2.20663 A10 2.08958 0.00149 0.00486 0.00150 0.00861 2.09820 A11 2.19391 0.00123 0.04966 -0.00837 0.03535 2.22925 A12 1.99925 -0.00273 -0.05465 0.00707 -0.04394 1.95531 A13 2.10850 -0.00045 -0.00047 0.00708 0.00561 2.11411 A14 2.09196 0.00076 0.00505 -0.00256 0.00299 2.09495 A15 2.08271 -0.00032 -0.00459 -0.00450 -0.00860 2.07411 A16 2.08957 -0.00031 0.00018 -0.00659 -0.00674 2.08283 A17 2.09753 0.00012 0.00164 0.00024 0.00204 2.09957 A18 2.09608 0.00019 -0.00182 0.00636 0.00470 2.10078 A19 1.96753 0.00739 0.04562 0.00815 0.03805 2.00558 A20 2.20833 -0.02084 -0.14369 -0.02475 -0.16263 2.04569 A21 1.94093 0.00495 0.04027 0.02604 0.06444 2.00537 A22 1.75707 0.00438 0.00690 -0.01580 -0.01228 1.74478 A23 1.87999 -0.00006 0.03883 0.01302 0.04705 1.92704 A24 1.67032 0.00525 0.03344 -0.00525 0.02715 1.69747 A25 2.02257 0.00784 0.10368 0.00513 0.07756 2.10013 A26 1.98172 0.00075 -0.02897 0.00047 -0.03078 1.95094 A27 2.00174 0.00749 0.10702 0.01147 0.08070 2.08244 A28 1.68337 -0.01165 -0.14690 -0.03564 -0.16923 1.51414 A29 1.95988 0.00267 0.07465 0.05519 0.07473 2.03461 A30 1.77372 -0.01330 -0.15936 -0.05384 -0.19895 1.57477 A31 2.00410 -0.00473 -0.07594 -0.00178 -0.08130 1.92280 A32 1.57823 0.01820 0.09767 -0.00784 0.08364 1.66188 A33 1.75692 0.00735 0.09799 -0.05067 0.04206 1.79898 A34 1.95250 0.00143 0.05304 0.00006 0.04598 1.99848 D1 0.00016 -0.00001 0.00059 -0.00494 -0.00395 -0.00379 D2 -3.14088 -0.00015 -0.00307 -0.00200 -0.00517 3.13714 D3 3.14069 0.00007 0.00213 -0.00229 0.00022 3.14091 D4 -0.00035 -0.00007 -0.00153 0.00066 -0.00100 -0.00135 D5 0.00287 0.00008 0.00149 0.00086 0.00271 0.00558 D6 3.14147 0.00008 0.00100 0.00626 0.00706 -3.13465 D7 -3.13766 0.00000 -0.00005 -0.00180 -0.00145 -3.13911 D8 0.00094 -0.00001 -0.00054 0.00360 0.00291 0.00385 D9 -0.00362 -0.00016 -0.00553 0.00462 -0.00194 -0.00556 D10 3.11685 -0.00032 -0.00746 0.00377 -0.00387 3.11298 D11 3.13741 -0.00003 -0.00187 0.00168 -0.00072 3.13669 D12 -0.02530 -0.00019 -0.00380 0.00084 -0.00266 -0.02796 D13 0.00407 0.00028 0.00838 -0.00031 0.00898 0.01305 D14 -3.10357 0.00074 0.01436 -0.00809 0.00914 -3.09443 D15 -3.11475 0.00040 0.01119 0.00043 0.01185 -3.10290 D16 0.06079 0.00086 0.01716 -0.00735 0.01202 0.07281 D17 0.66614 0.00513 0.07431 0.01802 0.09591 0.76205 D18 2.83156 -0.00014 -0.01058 -0.02259 -0.02814 2.80342 D19 -1.44734 -0.00358 -0.03090 -0.02341 -0.05527 -1.50261 D20 -2.49787 0.00495 0.07164 0.01694 0.09280 -2.40507 D21 -0.33245 -0.00032 -0.01325 -0.02367 -0.03124 -0.36369 D22 1.67184 -0.00376 -0.03357 -0.02449 -0.05838 1.61346 D23 -0.00112 -0.00023 -0.00648 -0.00376 -0.01056 -0.01168 D24 -3.13765 -0.00008 -0.00232 -0.00736 -0.00948 3.13605 D25 3.11016 -0.00058 -0.01016 0.00291 -0.00936 3.10081 D26 -0.02636 -0.00043 -0.00600 -0.00070 -0.00828 -0.03465 D27 -2.15930 0.00990 0.14137 0.06210 0.21402 -1.94528 D28 -0.23345 0.00049 0.00305 0.01994 0.02282 -0.21063 D29 1.79550 -0.01107 -0.14787 -0.04214 -0.20400 1.59150 D30 1.01470 0.01027 0.14624 0.05475 0.21341 1.22811 D31 2.94055 0.00086 0.00792 0.01259 0.02220 2.96275 D32 -1.31368 -0.01070 -0.14300 -0.04950 -0.20461 -1.51830 D33 -0.00239 0.00004 0.00148 0.00346 0.00446 0.00207 D34 -3.14099 0.00004 0.00196 -0.00192 0.00011 -3.14088 D35 3.13416 -0.00011 -0.00265 0.00706 0.00343 3.13760 D36 -0.00444 -0.00010 -0.00216 0.00167 -0.00092 -0.00536 D37 0.78798 0.00347 0.06679 0.04790 0.11917 0.90715 D38 -1.17311 -0.00238 -0.00519 0.05379 0.04405 -1.12905 D39 3.03894 0.00187 0.01425 0.02185 0.04704 3.08598 D40 1.07785 -0.00398 -0.05773 0.02774 -0.02808 1.04978 D41 -1.33714 0.00379 0.06280 0.03135 0.09982 -1.23731 D42 2.98496 -0.00206 -0.00918 0.03724 0.02471 3.00967 D43 0.85725 -0.00137 0.01318 0.02372 0.03219 0.88943 D44 2.98488 0.00125 0.03127 0.00907 0.02453 3.00941 D45 -1.30175 -0.00209 0.01001 0.04510 0.06314 -1.23860 D46 -0.84153 -0.01281 -0.07231 -0.04374 -0.11827 -0.95980 D47 0.93307 0.00275 0.07171 -0.10175 -0.02652 0.90655 Item Value Threshold Converged? Maximum Force 0.040326 0.000450 NO RMS Force 0.006292 0.000300 NO Maximum Displacement 0.354442 0.001800 NO RMS Displacement 0.084814 0.001200 NO Predicted change in Energy=-2.043600D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.271383 -0.699049 0.285604 2 6 0 2.052023 -1.292444 -0.010767 3 6 0 0.853339 -0.535900 -0.150990 4 6 0 0.950562 0.862959 0.032250 5 6 0 2.204988 1.459704 0.326004 6 6 0 3.353362 0.690487 0.453047 7 1 0 -0.486123 -2.210685 0.043066 8 1 0 4.168476 -1.310887 0.386055 9 1 0 2.003962 -2.373315 -0.142369 10 6 0 -0.350926 -1.282561 -0.500064 11 6 0 -0.116123 1.834300 -0.002293 12 1 0 2.277432 2.539807 0.461671 13 1 0 4.308380 1.160841 0.679103 14 1 0 -0.173157 2.556089 -0.808825 15 8 0 -1.975709 0.976375 -0.805975 16 8 0 -2.324729 -0.199871 1.364346 17 16 0 -2.308632 -0.306613 -0.088551 18 1 0 -0.629315 2.094007 0.919738 19 1 0 -0.498132 -1.441849 -1.565838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388090 0.000000 3 C 2.462554 1.424382 0.000000 4 C 2.808963 2.420915 1.414156 0.000000 5 C 2.408121 2.776892 2.457013 1.419852 0.000000 6 C 1.401987 2.416738 2.849386 2.445458 1.388019 7 H 4.057428 2.699675 2.153305 3.392856 4.560031 8 H 1.090509 2.153412 3.446615 3.899456 3.396331 9 H 2.143055 1.089913 2.167972 3.407875 3.866758 10 C 3.752184 2.452279 1.459319 2.565246 3.838633 11 C 4.239805 3.804925 2.565115 1.443091 2.373954 12 H 3.392510 3.867836 3.444324 2.181010 1.090997 13 H 2.165501 3.403773 3.937675 3.432505 2.153661 14 H 4.864006 4.516583 3.323678 2.199281 2.854027 15 O 5.615209 4.690684 3.274064 3.046070 4.358120 16 O 5.720956 4.715995 3.536846 3.692102 4.934641 17 S 5.606298 4.471378 3.170888 3.464800 4.864617 18 H 4.839291 4.418537 3.203301 2.190690 2.964479 19 H 4.264838 2.990629 2.156157 3.156698 4.393738 6 7 8 9 10 6 C 0.000000 7 H 4.829754 0.000000 8 H 2.162035 4.753164 0.000000 9 H 3.400336 2.502270 2.468422 0.000000 10 C 4.303846 1.083827 4.605541 2.619768 0.000000 11 C 3.681436 4.062125 5.329240 4.713640 3.165080 12 H 2.139552 5.511772 4.290641 4.957662 4.737478 13 H 1.088298 5.895675 2.492967 4.298304 5.391640 14 H 4.184391 4.852401 5.935572 5.429828 3.855148 15 O 5.483235 3.618990 6.663596 5.243908 2.799338 16 O 5.819272 3.028139 6.659814 5.072634 2.923037 17 S 5.774575 2.639006 6.571663 4.782533 2.225855 18 H 4.248457 4.395388 5.907362 5.293315 3.673494 19 H 4.843218 1.783206 5.060067 3.025618 1.087620 11 12 13 14 15 11 C 0.000000 12 H 2.538131 0.000000 13 H 4.527038 2.464461 0.000000 14 H 1.083847 2.760401 4.923903 0.000000 15 O 2.200000 4.705364 6.459818 2.396810 0.000000 16 O 3.299015 5.431441 6.805823 4.116703 2.493123 17 S 3.065623 5.425572 6.821111 3.643365 1.507180 18 H 1.086718 2.976196 5.030858 1.846491 2.457633 19 H 3.650172 5.260051 5.909003 4.081934 2.934013 16 17 18 19 16 O 0.000000 17 S 1.456902 0.000000 18 H 2.886864 3.098343 0.000000 19 H 3.669461 2.597893 4.324070 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 3.113100 -0.857866 0.130705 2 6 0 1.870594 -1.434311 -0.094427 3 6 0 0.683577 -0.656648 -0.217292 4 6 0 0.817651 0.745630 -0.092876 5 6 0 2.095154 1.324523 0.128144 6 6 0 3.231118 0.534839 0.240307 7 1 0 -0.682280 -2.291911 0.094265 8 1 0 4.000315 -1.485636 0.219959 9 1 0 1.794429 -2.518055 -0.181647 10 6 0 -0.549197 -1.388567 -0.489636 11 6 0 -0.228736 1.738922 -0.123779 12 1 0 2.195823 2.407102 0.218502 13 1 0 4.204140 0.991679 0.410357 14 1 0 -0.302560 2.430422 -0.955104 15 8 0 -2.136641 0.893339 -0.820120 16 8 0 -2.423735 -0.190745 1.406537 17 16 0 -2.467823 -0.353354 -0.040590 18 1 0 -0.699153 2.045322 0.806696 19 1 0 -0.742107 -1.585144 -1.541805 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1812100 0.6235137 0.5381837 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 334.0585448519 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pre_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999720 0.021169 -0.003918 -0.009800 Ang= 2.71 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) = 0.546360194001E-01 A.U. after 19 cycles NFock= 18 Conv=0.57D-08 -V/T= 1.0016 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 -0.002613778 -0.003617642 -0.000919209 2 6 0.000838730 0.002113697 0.000560468 3 6 -0.001839753 0.000243860 0.000486999 4 6 0.003134099 -0.007821167 -0.001351820 5 6 0.002701382 -0.001658125 0.000433509 6 6 -0.001862981 0.003501660 0.000105616 7 1 -0.000316564 0.000623195 0.000757641 8 1 -0.000092218 0.000002710 0.000063195 9 1 -0.000729385 -0.000181999 -0.000257223 10 6 -0.040062784 0.021059541 0.007580888 11 6 -0.049059672 -0.015471473 -0.019461785 12 1 -0.000656255 -0.000232004 -0.000217249 13 1 -0.000126034 -0.000101857 -0.000049326 14 1 -0.002633443 -0.001136847 -0.003789567 15 8 0.054032528 0.035735243 0.014056579 16 8 0.000564707 -0.001989559 0.002762839 17 16 0.042381939 -0.030292772 -0.003144007 18 1 -0.004642083 -0.002415292 0.000946850 19 1 0.000981566 0.001638833 0.001435599 ------------------------------------------------------------------- Cartesian Forces: Max 0.054032528 RMS 0.014778089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060994077 RMS 0.008132564 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 DE= -1.87D-02 DEPred=-2.04D-02 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 6.77D-01 DXNew= 8.4853D-01 2.0305D+00 Trust test= 9.14D-01 RLast= 6.77D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00661 0.01037 0.01401 0.01619 0.01685 Eigenvalues --- 0.02055 0.02068 0.02084 0.02126 0.02128 Eigenvalues --- 0.02149 0.04003 0.04602 0.05836 0.06164 Eigenvalues --- 0.07961 0.10718 0.10732 0.11339 0.12584 Eigenvalues --- 0.14508 0.15991 0.16000 0.16002 0.16007 Eigenvalues --- 0.18858 0.21089 0.22000 0.22778 0.23977 Eigenvalues --- 0.24699 0.30849 0.32055 0.32430 0.32593 Eigenvalues --- 0.32752 0.33165 0.34830 0.34947 0.34952 Eigenvalues --- 0.35009 0.35155 0.40522 0.41137 0.44681 Eigenvalues --- 0.45119 0.45831 0.46624 0.899571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.12512172D-03 EMin= 6.60531244D-03 Quartic linear search produced a step of 0.02480. Iteration 1 RMS(Cart)= 0.02751454 RMS(Int)= 0.00072248 Iteration 2 RMS(Cart)= 0.00057543 RMS(Int)= 0.00050235 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00050235 Iteration 1 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62311 -0.00298 -0.00016 -0.00708 -0.00723 2.61588 R2 2.64937 0.00257 0.00005 0.00501 0.00508 2.65446 R3 2.06076 -0.00007 0.00006 -0.00019 -0.00013 2.06063 R4 2.69169 -0.00271 0.00060 -0.00574 -0.00515 2.68655 R5 2.05964 0.00024 0.00004 0.00073 0.00077 2.06040 R6 2.67237 -0.00456 0.00015 -0.00510 -0.00501 2.66736 R7 2.75771 -0.00650 -0.00024 -0.01449 -0.01471 2.74301 R8 2.68313 -0.00036 0.00057 0.00019 0.00074 2.68387 R9 2.72705 0.00608 -0.00164 0.02565 0.02396 2.75101 R10 2.62298 -0.00209 -0.00015 -0.00472 -0.00485 2.61813 R11 2.06169 -0.00030 0.00004 -0.00086 -0.00081 2.06087 R12 2.05659 -0.00016 0.00001 -0.00046 -0.00045 2.05614 R13 2.04814 -0.00011 -0.00063 -0.00003 -0.00066 2.04748 R14 4.20626 -0.04917 0.00000 0.00000 0.00000 4.20626 R15 2.05530 -0.00178 -0.00060 -0.00537 -0.00597 2.04933 R16 2.04817 0.00220 -0.00068 0.00739 0.00671 2.05489 R17 4.15740 -0.06099 0.00000 0.00000 0.00000 4.15740 R18 2.05360 0.00242 -0.00063 0.00806 0.00743 2.06103 R19 2.84816 0.01328 -0.00556 0.03579 0.03028 2.87844 R20 2.75315 0.00260 -0.00022 0.00295 0.00273 2.75587 A1 2.09504 -0.00055 0.00001 -0.00225 -0.00223 2.09281 A2 2.09724 0.00024 0.00006 0.00095 0.00100 2.09824 A3 2.09090 0.00031 -0.00007 0.00130 0.00123 2.09213 A4 2.13319 -0.00047 0.00052 0.00052 0.00100 2.13419 A5 2.08112 0.00101 -0.00014 0.00468 0.00456 2.08568 A6 2.06887 -0.00054 -0.00038 -0.00519 -0.00556 2.06331 A7 2.04292 0.00202 -0.00072 0.00491 0.00421 2.04713 A8 2.03337 0.00036 -0.00022 -0.00835 -0.00842 2.02495 A9 2.20663 -0.00237 0.00093 0.00329 0.00403 2.21066 A10 2.09820 -0.00023 0.00021 -0.00447 -0.00420 2.09399 A11 2.22925 -0.00243 0.00088 0.00473 0.00535 2.23461 A12 1.95531 0.00268 -0.00109 -0.00026 -0.00115 1.95416 A13 2.11411 -0.00050 0.00014 0.00156 0.00164 2.11575 A14 2.09495 -0.00043 0.00007 -0.00513 -0.00503 2.08992 A15 2.07411 0.00094 -0.00021 0.00357 0.00339 2.07750 A16 2.08283 -0.00026 -0.00017 -0.00025 -0.00042 2.08241 A17 2.09957 0.00009 0.00005 -0.00020 -0.00015 2.09942 A18 2.10078 0.00016 0.00012 0.00045 0.00057 2.10135 A19 2.00558 0.00122 0.00094 0.00049 0.00109 2.00667 A20 2.04569 -0.00152 -0.00403 -0.01018 -0.01445 2.03124 A21 2.00537 -0.00129 0.00160 -0.00278 -0.00117 2.00420 A22 1.74478 -0.00137 -0.00030 -0.00709 -0.00738 1.73741 A23 1.92704 0.00073 0.00117 0.01324 0.01431 1.94135 A24 1.69747 0.00235 0.00067 0.00705 0.00776 1.70523 A25 2.10013 0.00150 0.00192 0.00685 0.00660 2.10673 A26 1.95094 0.00037 -0.00076 -0.00710 -0.00789 1.94305 A27 2.08244 -0.00016 0.00200 0.00719 0.00668 2.08912 A28 1.51414 -0.00361 -0.00420 -0.03634 -0.04004 1.47411 A29 2.03461 0.00055 0.00185 0.02214 0.02064 2.05526 A30 1.57477 -0.00169 -0.00493 -0.04773 -0.05224 1.52253 A31 1.92280 -0.00053 -0.00202 -0.01102 -0.01317 1.90963 A32 1.66188 0.00386 0.00207 -0.00427 -0.00257 1.65931 A33 1.79898 0.00018 0.00104 -0.01331 -0.01227 1.78672 A34 1.99848 0.00055 0.00114 0.01991 0.02105 2.01954 D1 -0.00379 -0.00007 -0.00010 -0.00356 -0.00364 -0.00743 D2 3.13714 0.00038 -0.00013 -0.00285 -0.00297 3.13417 D3 3.14091 -0.00029 0.00001 -0.00321 -0.00319 3.13772 D4 -0.00135 0.00016 -0.00002 -0.00250 -0.00252 -0.00387 D5 0.00558 -0.00035 0.00007 -0.00045 -0.00037 0.00521 D6 -3.13465 -0.00008 0.00018 0.00157 0.00174 -3.13291 D7 -3.13911 -0.00013 -0.00004 -0.00080 -0.00082 -3.13993 D8 0.00385 0.00014 0.00007 0.00122 0.00129 0.00514 D9 -0.00556 0.00073 -0.00005 0.00525 0.00518 -0.00038 D10 3.11298 0.00087 -0.00010 -0.00132 -0.00142 3.11155 D11 3.13669 0.00029 -0.00002 0.00454 0.00451 3.14121 D12 -0.02796 0.00043 -0.00007 -0.00204 -0.00208 -0.03004 D13 0.01305 -0.00099 0.00022 -0.00312 -0.00286 0.01019 D14 -3.09443 -0.00135 0.00023 -0.00319 -0.00287 -3.09730 D15 -3.10290 -0.00119 0.00029 0.00437 0.00471 -3.09818 D16 0.07281 -0.00156 0.00030 0.00429 0.00470 0.07751 D17 0.76205 -0.00059 0.00238 -0.01316 -0.01067 0.75138 D18 2.80342 -0.00267 -0.00070 -0.03044 -0.03096 2.77246 D19 -1.50261 -0.00160 -0.00137 -0.03052 -0.03193 -1.53454 D20 -2.40507 -0.00036 0.00230 -0.02044 -0.01800 -2.42307 D21 -0.36369 -0.00244 -0.00077 -0.03772 -0.03829 -0.40198 D22 1.61346 -0.00137 -0.00145 -0.03779 -0.03926 1.57420 D23 -0.01168 0.00064 -0.00026 -0.00065 -0.00092 -0.01260 D24 3.13605 0.00019 -0.00024 -0.00104 -0.00127 3.13478 D25 3.10081 0.00086 -0.00023 -0.00047 -0.00078 3.10003 D26 -0.03465 0.00041 -0.00021 -0.00087 -0.00113 -0.03577 D27 -1.94528 0.00197 0.00531 0.06567 0.07138 -1.87390 D28 -0.21063 -0.00159 0.00057 0.01855 0.01912 -0.19151 D29 1.59150 -0.00357 -0.00506 -0.04287 -0.04841 1.54309 D30 1.22811 0.00167 0.00529 0.06568 0.07144 1.29954 D31 2.96275 -0.00189 0.00055 0.01856 0.01918 2.98193 D32 -1.51830 -0.00387 -0.00507 -0.04286 -0.04836 -1.56666 D33 0.00207 0.00006 0.00011 0.00254 0.00263 0.00471 D34 -3.14088 -0.00020 0.00000 0.00051 0.00052 -3.14036 D35 3.13760 0.00050 0.00009 0.00290 0.00295 3.14055 D36 -0.00536 0.00023 -0.00002 0.00087 0.00084 -0.00452 D37 0.90715 0.00004 0.00295 0.04027 0.04319 0.95034 D38 -1.12905 -0.00175 0.00109 0.02359 0.02456 -1.10449 D39 3.08598 -0.00032 0.00117 0.02975 0.03113 3.11711 D40 1.04978 -0.00211 -0.00070 0.01307 0.01250 1.06228 D41 -1.23731 0.00072 0.00248 0.04370 0.04625 -1.19106 D42 3.00967 -0.00107 0.00061 0.02702 0.02763 3.03729 D43 0.88943 -0.00237 0.00080 -0.01266 -0.01190 0.87753 D44 3.00941 -0.00223 0.00061 -0.02220 -0.02253 2.98688 D45 -1.23860 -0.00150 0.00157 0.00378 0.00595 -1.23265 D46 -0.95980 -0.00614 -0.00293 -0.01542 -0.01828 -0.97808 D47 0.90655 -0.00386 -0.00066 -0.02786 -0.02852 0.87803 Item Value Threshold Converged? Maximum Force 0.012791 0.000450 NO RMS Force 0.001975 0.000300 NO Maximum Displacement 0.134356 0.001800 NO RMS Displacement 0.027514 0.001200 NO Predicted change in Energy=-1.131700D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.262556 -0.708549 0.296490 2 6 0 2.044825 -1.291457 -0.009359 3 6 0 0.853424 -0.529468 -0.154443 4 6 0 0.952089 0.866854 0.026929 5 6 0 2.208541 1.456214 0.328722 6 6 0 3.350131 0.683185 0.465389 7 1 0 -0.471795 -2.209792 0.016438 8 1 0 4.155059 -1.325829 0.403541 9 1 0 1.985822 -2.371585 -0.145885 10 6 0 -0.339167 -1.274570 -0.514313 11 6 0 -0.116464 1.854598 -0.015813 12 1 0 2.281599 2.536164 0.461790 13 1 0 4.305700 1.148696 0.697911 14 1 0 -0.207373 2.538254 -0.856521 15 8 0 -1.979923 0.984216 -0.796808 16 8 0 -2.253631 -0.217636 1.406583 17 16 0 -2.288492 -0.306209 -0.048651 18 1 0 -0.670224 2.091248 0.893510 19 1 0 -0.491618 -1.402942 -1.580301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384266 0.000000 3 C 2.457504 1.421658 0.000000 4 C 2.809415 2.419441 1.411505 0.000000 5 C 2.407942 2.773229 2.452086 1.420245 0.000000 6 C 1.404678 2.414212 2.843988 2.444706 1.385452 7 H 4.034543 2.679063 2.146833 3.390177 4.552068 8 H 1.090439 2.150524 3.441850 3.899835 3.396218 9 H 2.142763 1.090319 2.162358 3.403814 3.863534 10 C 3.734995 2.436941 1.451536 2.558512 3.828669 11 C 4.252650 3.816920 2.577533 1.455772 2.383918 12 H 3.393783 3.863771 3.437664 2.177911 1.090567 13 H 2.167636 3.400902 3.932042 3.431670 2.151498 14 H 4.889945 4.522915 3.321013 2.217750 2.900388 15 O 5.616435 4.690135 3.275932 3.047788 4.362664 16 O 5.648152 4.651313 3.491108 3.654614 4.886158 17 S 5.576301 4.444085 3.151614 3.447194 4.844775 18 H 4.864366 4.430504 3.207470 2.209526 3.001590 19 H 4.254216 2.985604 2.145965 3.133601 4.371499 6 7 8 9 10 6 C 0.000000 7 H 4.814352 0.000000 8 H 2.165150 4.726417 0.000000 9 H 3.400972 2.468280 2.470033 0.000000 10 C 4.289935 1.083479 4.587282 2.597066 0.000000 11 C 3.690670 4.080021 5.341993 4.721985 3.176444 12 H 2.138996 5.504872 4.292813 4.954064 4.726826 13 H 1.088062 5.879482 2.496522 4.299558 5.377406 14 H 4.224282 4.834865 5.962357 5.424170 3.830418 15 O 5.485730 3.624570 6.664470 5.235670 2.806065 16 O 5.753214 3.012662 6.580691 5.002261 2.910692 17 S 5.747799 2.632158 6.539377 4.748157 2.225855 18 H 4.281259 4.394039 5.932946 5.296395 3.663373 19 H 4.826574 1.789127 5.053037 3.022173 1.084459 11 12 13 14 15 11 C 0.000000 12 H 2.538374 0.000000 13 H 4.534670 2.465321 0.000000 14 H 1.087400 2.816545 4.971414 0.000000 15 O 2.200000 4.706717 6.462995 2.358079 0.000000 16 O 3.299220 5.389282 6.737500 4.111416 2.524737 17 S 3.063963 5.406049 6.793929 3.615892 1.523203 18 H 1.090652 3.016222 5.068184 1.864578 2.407905 19 H 3.633171 5.232345 5.891975 4.017173 2.920178 16 17 18 19 16 O 0.000000 17 S 1.458344 0.000000 18 H 2.846291 3.042081 0.000000 19 H 3.664849 2.603369 4.284975 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 3.097236 -0.861148 0.131972 2 6 0 1.858151 -1.428258 -0.111439 3 6 0 0.676777 -0.647158 -0.235337 4 6 0 0.808500 0.751601 -0.099431 5 6 0 2.086243 1.324267 0.138314 6 6 0 3.217326 0.532884 0.255964 7 1 0 -0.672657 -2.294978 0.034121 8 1 0 3.981288 -1.492764 0.224539 9 1 0 1.773701 -2.510506 -0.213435 10 6 0 -0.542269 -1.378435 -0.528795 11 6 0 -0.242051 1.758840 -0.132345 12 1 0 2.184603 2.405957 0.236346 13 1 0 4.189527 0.985775 0.439256 14 1 0 -0.351315 2.419420 -0.989161 15 8 0 -2.149450 0.903512 -0.818087 16 8 0 -2.363458 -0.228001 1.428728 17 16 0 -2.454229 -0.358170 -0.020956 18 1 0 -0.756946 2.032871 0.789236 19 1 0 -0.736765 -1.534702 -1.584163 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1573305 0.6295829 0.5434271 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 334.3112507729 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pre_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004761 -0.001677 -0.001258 Ang= -0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.534477612734E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 1.0016 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 0.000198083 -0.001166192 -0.000100358 2 6 0.001923226 -0.000778434 0.000913316 3 6 -0.000943390 0.003676360 0.000433401 4 6 -0.001745622 0.002092496 -0.000298360 5 6 0.000386978 -0.000203766 0.000550435 6 6 -0.000266501 0.001392075 -0.000035635 7 1 -0.000481561 -0.000306246 0.000114191 8 1 0.000103099 0.000247535 0.000080760 9 1 -0.000131673 -0.000439532 -0.000134213 10 6 -0.045713774 0.020401038 0.009082584 11 6 -0.048958926 -0.026688563 -0.021492076 12 1 -0.000330526 0.000058171 -0.000077344 13 1 0.000037757 -0.000224859 -0.000004368 14 1 0.000061961 -0.000965047 -0.000451017 15 8 0.051495931 0.026689055 0.020418163 16 8 0.000646437 0.000216207 0.000099281 17 16 0.043742249 -0.024200698 -0.008955170 18 1 -0.000040014 -0.000549291 -0.000091597 19 1 0.000016266 0.000749692 -0.000051993 ------------------------------------------------------------------- Cartesian Forces: Max 0.051495931 RMS 0.014840892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059382512 RMS 0.007844024 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.19D-03 DEPred=-1.13D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 1.4270D+00 5.8494D-01 Trust test= 1.05D+00 RLast= 1.95D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00591 0.01046 0.01399 0.01626 0.01696 Eigenvalues --- 0.02055 0.02069 0.02084 0.02126 0.02128 Eigenvalues --- 0.02149 0.03796 0.04664 0.05878 0.06285 Eigenvalues --- 0.07986 0.10544 0.10634 0.11136 0.12719 Eigenvalues --- 0.14377 0.15946 0.15992 0.16000 0.16015 Eigenvalues --- 0.18896 0.20604 0.21999 0.22762 0.24112 Eigenvalues --- 0.24697 0.30024 0.32173 0.32446 0.32635 Eigenvalues --- 0.32863 0.33610 0.34830 0.34928 0.34952 Eigenvalues --- 0.35014 0.37700 0.40478 0.42312 0.44996 Eigenvalues --- 0.45291 0.45863 0.47701 0.899661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.99604117D-04 EMin= 5.90598569D-03 Quartic linear search produced a step of 0.12636. Iteration 1 RMS(Cart)= 0.03730051 RMS(Int)= 0.00075961 Iteration 2 RMS(Cart)= 0.00089105 RMS(Int)= 0.00017989 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00017989 Iteration 1 RMS(Cart)= 0.00001338 RMS(Int)= 0.00000302 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000313 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61588 0.00043 -0.00091 0.00006 -0.00082 2.61506 R2 2.65446 0.00135 0.00064 0.00321 0.00393 2.65838 R3 2.06063 -0.00005 -0.00002 -0.00014 -0.00016 2.06047 R4 2.68655 0.00222 -0.00065 0.00583 0.00513 2.69168 R5 2.06040 0.00046 0.00010 0.00156 0.00166 2.06206 R6 2.66736 -0.00344 -0.00063 -0.00343 -0.00423 2.66313 R7 2.74301 0.00067 -0.00186 0.00444 0.00248 2.74548 R8 2.68387 -0.00018 0.00009 -0.00008 -0.00002 2.68385 R9 2.75101 -0.00483 0.00303 -0.01185 -0.00882 2.74219 R10 2.61813 -0.00006 -0.00061 -0.00126 -0.00183 2.61630 R11 2.06087 0.00003 -0.00010 0.00002 -0.00009 2.06079 R12 2.05614 -0.00006 -0.00006 -0.00025 -0.00031 2.05583 R13 2.04748 0.00038 -0.00008 0.00076 0.00068 2.04816 R14 4.20626 -0.04986 0.00000 0.00000 0.00000 4.20626 R15 2.04933 -0.00004 -0.00075 -0.00115 -0.00191 2.04742 R16 2.05489 -0.00026 0.00085 -0.00074 0.00010 2.05499 R17 4.15740 -0.05938 0.00000 0.00000 0.00000 4.15740 R18 2.06103 -0.00018 0.00094 -0.00033 0.00061 2.06164 R19 2.87844 0.00254 0.00383 0.00665 0.01063 2.88906 R20 2.75587 0.00013 0.00034 0.00032 0.00066 2.75653 A1 2.09281 -0.00026 -0.00028 -0.00059 -0.00086 2.09195 A2 2.09824 0.00041 0.00013 0.00227 0.00239 2.10063 A3 2.09213 -0.00015 0.00016 -0.00167 -0.00152 2.09060 A4 2.13419 -0.00087 0.00013 -0.00067 -0.00065 2.13354 A5 2.08568 0.00056 0.00058 0.00176 0.00239 2.08807 A6 2.06331 0.00031 -0.00070 -0.00110 -0.00174 2.06157 A7 2.04713 0.00039 0.00053 -0.00079 -0.00015 2.04699 A8 2.02495 0.00323 -0.00106 0.00314 0.00253 2.02748 A9 2.21066 -0.00361 0.00051 -0.00233 -0.00239 2.20827 A10 2.09399 0.00109 -0.00053 0.00180 0.00133 2.09533 A11 2.23461 -0.00312 0.00068 -0.00092 -0.00069 2.23392 A12 1.95416 0.00203 -0.00015 -0.00090 -0.00066 1.95350 A13 2.11575 -0.00037 0.00021 0.00010 0.00021 2.11596 A14 2.08992 -0.00017 -0.00064 -0.00286 -0.00344 2.08648 A15 2.07750 0.00054 0.00043 0.00276 0.00324 2.08074 A16 2.08241 0.00002 -0.00005 0.00015 0.00012 2.08253 A17 2.09942 -0.00024 -0.00002 -0.00166 -0.00169 2.09772 A18 2.10135 0.00021 0.00007 0.00152 0.00158 2.10293 A19 2.00667 0.00148 0.00014 0.00553 0.00565 2.01232 A20 2.03124 -0.00224 -0.00183 -0.01579 -0.01823 2.01301 A21 2.00420 -0.00045 -0.00015 0.00210 0.00200 2.00620 A22 1.73741 -0.00068 -0.00093 -0.00596 -0.00660 1.73081 A23 1.94135 -0.00001 0.00181 0.00743 0.00916 1.95051 A24 1.70523 0.00178 0.00098 0.00494 0.00599 1.71122 A25 2.10673 0.00034 0.00083 -0.00290 -0.00232 2.10441 A26 1.94305 0.00248 -0.00100 0.01031 0.00900 1.95205 A27 2.08912 -0.00101 0.00084 -0.00082 -0.00035 2.08877 A28 1.47411 -0.00198 -0.00506 -0.01039 -0.01515 1.45896 A29 2.05526 0.00064 0.00261 0.00852 0.01051 2.06576 A30 1.52253 -0.00025 -0.00660 -0.01598 -0.02249 1.50004 A31 1.90963 0.00161 -0.00166 -0.00832 -0.01024 1.89939 A32 1.65931 0.00322 -0.00032 -0.00485 -0.00571 1.65360 A33 1.78672 0.00138 -0.00155 -0.00594 -0.00745 1.77927 A34 2.01954 -0.00169 0.00266 -0.00089 0.00180 2.02134 D1 -0.00743 0.00001 -0.00046 0.00019 -0.00027 -0.00770 D2 3.13417 0.00027 -0.00038 -0.00157 -0.00199 3.13217 D3 3.13772 -0.00015 -0.00040 -0.00011 -0.00049 3.13723 D4 -0.00387 0.00011 -0.00032 -0.00187 -0.00221 -0.00608 D5 0.00521 -0.00021 -0.00005 0.00122 0.00120 0.00641 D6 -3.13291 -0.00009 0.00022 -0.00025 -0.00002 -3.13293 D7 -3.13993 -0.00005 -0.00010 0.00152 0.00142 -3.13850 D8 0.00514 0.00007 0.00016 0.00005 0.00020 0.00534 D9 -0.00038 0.00043 0.00065 -0.00073 -0.00013 -0.00052 D10 3.11155 0.00056 -0.00018 -0.00010 -0.00037 3.11118 D11 3.14121 0.00018 0.00057 0.00101 0.00156 -3.14042 D12 -0.03004 0.00031 -0.00026 0.00164 0.00132 -0.02872 D13 0.01019 -0.00067 -0.00036 -0.00008 -0.00037 0.00982 D14 -3.09730 -0.00089 -0.00036 0.00030 0.00009 -3.09722 D15 -3.09818 -0.00095 0.00060 -0.00090 -0.00020 -3.09838 D16 0.07751 -0.00117 0.00059 -0.00051 0.00026 0.07777 D17 0.75138 -0.00053 -0.00135 -0.03766 -0.03882 0.71256 D18 2.77246 -0.00199 -0.00391 -0.05337 -0.05701 2.71545 D19 -1.53454 -0.00156 -0.00403 -0.05658 -0.06063 -1.59517 D20 -2.42307 -0.00030 -0.00227 -0.03692 -0.03903 -2.46210 D21 -0.40198 -0.00176 -0.00484 -0.05263 -0.05722 -0.45920 D22 1.57420 -0.00133 -0.00496 -0.05583 -0.06084 1.51336 D23 -0.01260 0.00050 -0.00012 0.00148 0.00132 -0.01129 D24 3.13478 0.00016 -0.00016 -0.00048 -0.00064 3.13414 D25 3.10003 0.00059 -0.00010 0.00114 0.00092 3.10095 D26 -0.03577 0.00025 -0.00014 -0.00082 -0.00104 -0.03681 D27 -1.87390 -0.00035 0.00902 0.05140 0.06053 -1.81337 D28 -0.19151 -0.00108 0.00242 0.04368 0.04626 -0.14525 D29 1.54309 -0.00030 -0.00612 0.02991 0.02370 1.56679 D30 1.29954 -0.00055 0.00903 0.05171 0.06092 1.36046 D31 2.98193 -0.00128 0.00242 0.04400 0.04665 3.02858 D32 -1.56666 -0.00050 -0.00611 0.03023 0.02409 -1.54256 D33 0.00471 -0.00005 0.00033 -0.00206 -0.00174 0.00297 D34 -3.14036 -0.00017 0.00007 -0.00060 -0.00051 -3.14088 D35 3.14055 0.00028 0.00037 -0.00013 0.00020 3.14075 D36 -0.00452 0.00016 0.00011 0.00133 0.00142 -0.00310 D37 0.95034 -0.00104 0.00546 0.05291 0.05819 1.00852 D38 -1.10449 -0.00052 0.00310 0.05655 0.05951 -1.04498 D39 3.11711 -0.00090 0.00393 0.04699 0.05098 -3.11510 D40 1.06228 -0.00037 0.00158 0.05063 0.05230 1.11458 D41 -1.19106 -0.00063 0.00584 0.05458 0.06045 -1.13061 D42 3.03729 -0.00010 0.00349 0.05822 0.06177 3.09907 D43 0.87753 -0.00178 -0.00150 -0.03284 -0.03444 0.84310 D44 2.98688 -0.00190 -0.00285 -0.03886 -0.04195 2.94492 D45 -1.23265 -0.00101 0.00075 -0.02697 -0.02599 -1.25865 D46 -0.97808 -0.00570 -0.00231 -0.00747 -0.00957 -0.98764 D47 0.87803 -0.00283 -0.00360 -0.01697 -0.02061 0.85742 Item Value Threshold Converged? Maximum Force 0.004061 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.183898 0.001800 NO RMS Displacement 0.037379 0.001200 NO Predicted change in Energy=-2.719189D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.254799 -0.712006 0.316853 2 6 0 2.041029 -1.293231 -0.005532 3 6 0 0.851127 -0.527396 -0.168244 4 6 0 0.950195 0.866610 0.013323 5 6 0 2.202674 1.455024 0.332905 6 6 0 3.341053 0.681952 0.485390 7 1 0 -0.470543 -2.221388 -0.046597 8 1 0 4.146027 -1.328371 0.438033 9 1 0 1.980097 -2.373877 -0.144103 10 6 0 -0.340772 -1.267766 -0.545063 11 6 0 -0.112693 1.852800 -0.045024 12 1 0 2.271292 2.535373 0.464720 13 1 0 4.294184 1.145390 0.730932 14 1 0 -0.222263 2.497185 -0.914115 15 8 0 -2.000799 0.979943 -0.761388 16 8 0 -2.156317 -0.219052 1.462468 17 16 0 -2.272006 -0.311080 0.011283 18 1 0 -0.664011 2.107049 0.861414 19 1 0 -0.512014 -1.345767 -1.612047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383832 0.000000 3 C 2.459073 1.424376 0.000000 4 C 2.809868 2.419750 1.409267 0.000000 5 C 2.408992 2.773729 2.451086 1.420235 0.000000 6 C 1.406757 2.415039 2.844203 2.444002 1.384485 7 H 4.035902 2.677901 2.152027 3.399680 4.561373 8 H 1.090356 2.151511 3.444633 3.900212 3.396315 9 H 2.144565 1.091197 2.164405 3.403857 3.864914 10 C 3.738971 2.442278 1.452847 2.556160 3.827994 11 C 4.248434 3.812819 2.570888 1.451105 2.379492 12 H 3.396266 3.864242 3.434831 2.175735 1.090522 13 H 2.168341 3.400876 3.932095 3.431463 2.151443 14 H 4.889188 4.507247 3.294933 2.212143 2.919158 15 O 5.625531 4.698405 3.279843 3.053095 4.369481 16 O 5.552982 4.574559 3.434969 3.595706 4.804086 17 S 5.549746 4.423479 3.135758 3.430676 4.821341 18 H 4.858054 4.430659 3.208760 2.205359 2.987030 19 H 4.279157 3.016899 2.147662 3.110385 4.358532 6 7 8 9 10 6 C 0.000000 7 H 4.820857 0.000000 8 H 2.166015 4.727056 0.000000 9 H 3.403903 2.457315 2.474514 0.000000 10 C 4.291744 1.083838 4.593639 2.602054 0.000000 11 C 3.685185 4.089874 5.337592 4.717456 3.168594 12 H 2.140090 5.514153 4.294631 4.955421 4.722966 13 H 1.087899 5.885777 2.495442 4.301852 5.379061 14 H 4.236852 4.804078 5.961975 5.400978 3.784852 15 O 5.493508 3.619548 6.674607 5.241820 2.802620 16 O 5.655755 3.021334 6.480709 4.932977 2.902789 17 S 5.719905 2.626385 6.512153 4.728600 2.225855 18 H 4.267650 4.426882 5.926030 5.299158 3.670428 19 H 4.832909 1.794175 5.089250 3.069607 1.083449 11 12 13 14 15 11 C 0.000000 12 H 2.531626 0.000000 13 H 4.530243 2.468808 0.000000 14 H 1.087455 2.849643 4.993178 0.000000 15 O 2.200000 4.708871 6.471568 2.342763 0.000000 16 O 3.277422 5.309056 6.633687 4.094711 2.531266 17 S 3.057479 5.380470 6.764173 3.597799 1.528827 18 H 1.090974 2.992797 5.052278 1.870790 2.385552 19 H 3.584110 5.207974 5.898724 3.916548 2.889468 16 17 18 19 16 O 0.000000 17 S 1.458694 0.000000 18 H 2.828248 3.025841 0.000000 19 H 3.664131 2.608323 4.250065 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 3.082828 -0.860037 0.144742 2 6 0 1.848709 -1.426149 -0.122577 3 6 0 0.667882 -0.642395 -0.264781 4 6 0 0.797895 0.753524 -0.121458 5 6 0 2.070729 1.326030 0.141596 6 6 0 3.199596 0.535756 0.275473 7 1 0 -0.679007 -2.307920 -0.057093 8 1 0 3.966471 -1.489820 0.251630 9 1 0 1.763850 -2.508522 -0.232030 10 6 0 -0.549056 -1.369312 -0.583241 11 6 0 -0.248563 1.757696 -0.169103 12 1 0 2.163035 2.407798 0.244050 13 1 0 4.168575 0.987139 0.477605 14 1 0 -0.375771 2.382662 -1.049896 15 8 0 -2.174990 0.903100 -0.800405 16 8 0 -2.277021 -0.238265 1.456625 17 16 0 -2.443080 -0.363428 0.012828 18 1 0 -0.764450 2.044206 0.748501 19 1 0 -0.757455 -1.470059 -1.641675 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1395278 0.6360453 0.5499638 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 334.7236058391 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pre_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001501 -0.002838 -0.001031 Ang= -0.39 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) = 0.529550874505E-01 A.U. after 18 cycles NFock= 17 Conv=0.39D-08 -V/T= 1.0016 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 -0.000500672 -0.000439133 -0.000124731 2 6 0.000980889 -0.000386186 0.001088871 3 6 -0.000507302 0.000109505 -0.000503790 4 6 0.000048961 0.000598125 -0.000014966 5 6 0.001185160 0.000101900 0.001375159 6 6 -0.000264986 0.000397580 -0.000130906 7 1 0.000309558 -0.000235568 -0.000647709 8 1 -0.000023408 0.000212540 -0.000008343 9 1 -0.000034209 0.000133030 0.000019222 10 6 -0.043861669 0.021383984 0.012052332 11 6 -0.053014444 -0.025670939 -0.021037399 12 1 0.000021470 0.000090412 0.000068262 13 1 0.000058444 -0.000150462 -0.000076434 14 1 -0.000096016 -0.000203540 -0.000081405 15 8 0.050875875 0.023356887 0.020710631 16 8 0.000149918 0.000792211 -0.000308216 17 16 0.043883051 -0.021740223 -0.012518151 18 1 0.001064244 0.001040714 0.000255193 19 1 -0.000274865 0.000609160 -0.000117619 ------------------------------------------------------------------- Cartesian Forces: Max 0.053014444 RMS 0.014848822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058458796 RMS 0.007703157 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -4.93D-04 DEPred=-2.72D-04 R= 1.81D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 1.4270D+00 7.0770D-01 Trust test= 1.81D+00 RLast= 2.36D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00019 0.01145 0.01397 0.01640 0.01710 Eigenvalues --- 0.02057 0.02069 0.02083 0.02127 0.02127 Eigenvalues --- 0.02153 0.04372 0.05723 0.06302 0.06555 Eigenvalues --- 0.08096 0.10518 0.10672 0.11387 0.12766 Eigenvalues --- 0.14865 0.15968 0.15999 0.16005 0.16168 Eigenvalues --- 0.18805 0.21235 0.22003 0.22810 0.24023 Eigenvalues --- 0.24693 0.31720 0.32429 0.32506 0.32809 Eigenvalues --- 0.33035 0.34829 0.34914 0.34948 0.35014 Eigenvalues --- 0.37054 0.39486 0.41095 0.44441 0.45065 Eigenvalues --- 0.45726 0.46835 0.88887 0.999321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.97068465D-04. DidBck=F Rises=F RFO-DIIS coefs: 7.06205 -6.06205 Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.415 Iteration 1 RMS(Cart)= 0.17826592 RMS(Int)= 0.34409561 Iteration 2 RMS(Cart)= 0.16157134 RMS(Int)= 0.25185357 Iteration 3 RMS(Cart)= 0.14838935 RMS(Int)= 0.16524515 Iteration 4 RMS(Cart)= 0.14106693 RMS(Int)= 0.09355731 Iteration 5 RMS(Cart)= 0.10170818 RMS(Int)= 0.05973652 Iteration 6 RMS(Cart)= 0.02049300 RMS(Int)= 0.05816591 Iteration 7 RMS(Cart)= 0.00286063 RMS(Int)= 0.05815714 Iteration 8 RMS(Cart)= 0.00029540 RMS(Int)= 0.05815701 Iteration 9 RMS(Cart)= 0.00005656 RMS(Int)= 0.05815701 Iteration 10 RMS(Cart)= 0.00000643 RMS(Int)= 0.05815701 Iteration 11 RMS(Cart)= 0.00000120 RMS(Int)= 0.05815701 Iteration 12 RMS(Cart)= 0.00000015 RMS(Int)= 0.05815701 Iteration 1 RMS(Cart)= 0.00759172 RMS(Int)= 0.00271546 Iteration 2 RMS(Cart)= 0.00107099 RMS(Int)= 0.00287579 Iteration 3 RMS(Cart)= 0.00015372 RMS(Int)= 0.00292283 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00293000 Iteration 5 RMS(Cart)= 0.00000315 RMS(Int)= 0.00293104 Iteration 6 RMS(Cart)= 0.00000045 RMS(Int)= 0.00293119 Iteration 1 RMS(Cart)= 0.17623836 RMS(Int)= 0.30657425 Iteration 2 RMS(Cart)= 0.15892703 RMS(Int)= 0.21485373 Iteration 3 RMS(Cart)= 0.14718689 RMS(Int)= 0.12974666 Iteration 4 RMS(Cart)= 0.13478631 RMS(Int)= 0.06458778 Iteration 5 RMS(Cart)= 0.06702111 RMS(Int)= 0.04839674 Iteration 6 RMS(Cart)= 0.00667587 RMS(Int)= 0.04827278 Iteration 7 RMS(Cart)= 0.00048187 RMS(Int)= 0.04827231 Iteration 8 RMS(Cart)= 0.00007341 RMS(Int)= 0.04827230 Iteration 9 RMS(Cart)= 0.00000652 RMS(Int)= 0.04827230 Iteration 10 RMS(Cart)= 0.00000099 RMS(Int)= 0.04827230 Iteration 1 RMS(Cart)= 0.00631111 RMS(Int)= 0.00217325 Iteration 2 RMS(Cart)= 0.00084416 RMS(Int)= 0.00229605 Iteration 3 RMS(Cart)= 0.00011490 RMS(Int)= 0.00233021 Iteration 4 RMS(Cart)= 0.00001560 RMS(Int)= 0.00233513 Iteration 5 RMS(Cart)= 0.00000212 RMS(Int)= 0.00233580 Iteration 6 RMS(Cart)= 0.00000029 RMS(Int)= 0.00233589 ITry= 2 IFail=0 DXMaxC= 3.43D+00 DCOld= 3.72D+00 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.17430464 RMS(Int)= 0.26908312 Iteration 2 RMS(Cart)= 0.15542500 RMS(Int)= 0.17802035 Iteration 3 RMS(Cart)= 0.14443575 RMS(Int)= 0.09551490 Iteration 4 RMS(Cart)= 0.11945063 RMS(Int)= 0.04283303 Iteration 5 RMS(Cart)= 0.02373940 RMS(Int)= 0.03937495 Iteration 6 RMS(Cart)= 0.00182769 RMS(Int)= 0.03936726 Iteration 7 RMS(Cart)= 0.00010939 RMS(Int)= 0.03936722 Iteration 8 RMS(Cart)= 0.00001277 RMS(Int)= 0.03936722 Iteration 9 RMS(Cart)= 0.00000086 RMS(Int)= 0.03936722 Iteration 1 RMS(Cart)= 0.00512988 RMS(Int)= 0.00169540 Iteration 2 RMS(Cart)= 0.00064875 RMS(Int)= 0.00178681 Iteration 3 RMS(Cart)= 0.00008344 RMS(Int)= 0.00181083 Iteration 4 RMS(Cart)= 0.00001071 RMS(Int)= 0.00181410 Iteration 5 RMS(Cart)= 0.00000137 RMS(Int)= 0.00181452 Iteration 6 RMS(Cart)= 0.00000018 RMS(Int)= 0.00181457 ITry= 3 IFail=0 DXMaxC= 3.13D+00 DCOld= 3.43D+00 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.17260113 RMS(Int)= 0.23170908 Iteration 2 RMS(Cart)= 0.15157547 RMS(Int)= 0.14158462 Iteration 3 RMS(Cart)= 0.14056708 RMS(Int)= 0.06299100 Iteration 4 RMS(Cart)= 0.08582804 RMS(Int)= 0.03175163 Iteration 5 RMS(Cart)= 0.00594444 RMS(Int)= 0.03143085 Iteration 6 RMS(Cart)= 0.00021781 RMS(Int)= 0.03143067 Iteration 7 RMS(Cart)= 0.00001922 RMS(Int)= 0.03143067 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.03143067 Iteration 9 RMS(Cart)= 0.00000009 RMS(Int)= 0.03143067 Iteration 1 RMS(Cart)= 0.00405844 RMS(Int)= 0.00128405 Iteration 2 RMS(Cart)= 0.00048417 RMS(Int)= 0.00134995 Iteration 3 RMS(Cart)= 0.00005869 RMS(Int)= 0.00136626 Iteration 4 RMS(Cart)= 0.00000710 RMS(Int)= 0.00136834 Iteration 5 RMS(Cart)= 0.00000086 RMS(Int)= 0.00136860 ITry= 4 IFail=0 DXMaxC= 2.80D+00 DCOld= 3.13D+00 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61506 -0.00028 -0.00207 -0.01949 -0.00864 2.60643 R2 2.65838 0.00053 0.00989 0.05461 0.06323 2.72161 R3 2.06047 -0.00014 -0.00039 -0.00311 -0.00257 2.05791 R4 2.69168 0.00051 0.01293 0.06070 0.04752 2.73920 R5 2.06206 -0.00013 0.00418 0.01979 0.01804 2.08010 R6 2.66313 -0.00217 -0.01065 -0.05801 -0.08892 2.57421 R7 2.74548 -0.00132 0.00624 0.00888 -0.00684 2.73865 R8 2.68385 0.00105 -0.00005 0.00763 -0.00189 2.68196 R9 2.74219 -0.00080 -0.02221 -0.08139 -0.08092 2.66127 R10 2.61630 -0.00011 -0.00461 -0.02799 -0.01656 2.59974 R11 2.06079 0.00010 -0.00022 -0.00105 -0.00095 2.05984 R12 2.05583 -0.00003 -0.00078 -0.00443 -0.00388 2.05195 R13 2.04816 -0.00013 0.00171 0.00571 0.00571 2.05387 R14 4.20626 -0.04912 0.00000 0.00000 0.00000 4.20626 R15 2.04742 0.00012 -0.00481 -0.02856 -0.02479 2.02263 R16 2.05499 -0.00005 0.00026 0.00646 0.00478 2.05978 R17 4.15740 -0.05846 0.00000 0.00000 0.00000 4.15740 R18 2.06164 -0.00008 0.00153 0.01302 0.01065 2.07229 R19 2.88906 -0.00069 0.02677 0.14835 0.15695 3.04602 R20 2.75653 -0.00024 0.00167 0.00978 0.00852 2.76505 A1 2.09195 0.00021 -0.00217 -0.00986 -0.00648 2.08546 A2 2.10063 0.00006 0.00601 0.03130 0.02663 2.12726 A3 2.09060 -0.00027 -0.00384 -0.02143 -0.02014 2.07047 A4 2.13354 -0.00068 -0.00164 -0.01187 -0.03063 2.10291 A5 2.08807 0.00038 0.00603 0.03662 0.04177 2.12984 A6 2.06157 0.00030 -0.00439 -0.02479 -0.01148 2.05009 A7 2.04699 0.00065 -0.00037 0.00651 0.02342 2.07041 A8 2.02748 0.00313 0.00637 0.04190 0.11919 2.14667 A9 2.20827 -0.00377 -0.00601 -0.04799 -0.14222 2.06606 A10 2.09533 0.00043 0.00336 0.01179 0.02600 2.12133 A11 2.23392 -0.00325 -0.00173 -0.01479 -0.10250 2.13142 A12 1.95350 0.00282 -0.00166 0.00288 0.07559 2.02909 A13 2.11596 -0.00074 0.00053 -0.00004 -0.01842 2.09754 A14 2.08648 0.00040 -0.00867 -0.04386 -0.03023 2.05625 A15 2.08074 0.00034 0.00816 0.04401 0.04848 2.12922 A16 2.08253 0.00013 0.00030 0.00365 0.00573 2.08827 A17 2.09772 -0.00023 -0.00427 -0.02473 -0.02313 2.07459 A18 2.10293 0.00010 0.00397 0.02111 0.01726 2.12019 A19 2.01232 0.00085 0.01423 0.07665 0.06992 2.08224 A20 2.01301 -0.00177 -0.04592 -0.28145 -0.33609 1.67692 A21 2.00620 -0.00021 0.00503 0.03249 0.01861 2.02481 A22 1.73081 -0.00007 -0.01661 -0.08024 -0.00290 1.72791 A23 1.95051 -0.00016 0.02307 0.13046 0.10079 2.05130 A24 1.71122 0.00132 0.01508 0.09041 0.06637 1.77759 A25 2.10441 0.00087 -0.00583 -0.02822 -0.04554 2.05888 A26 1.95205 0.00138 0.02266 0.13026 0.02488 1.97693 A27 2.08877 -0.00112 -0.00087 -0.00507 -0.02611 2.06266 A28 1.45896 -0.00122 -0.03816 -0.21677 -0.15035 1.30861 A29 2.06576 0.00000 0.02646 0.13328 0.07222 2.13799 A30 1.50004 0.00093 -0.05666 -0.30487 -0.22910 1.27094 A31 1.89939 0.00248 -0.02579 -0.13201 -0.14048 1.75892 A32 1.65360 0.00340 -0.01438 -0.08074 -0.17358 1.48002 A33 1.77927 0.00232 -0.01877 -0.09794 -0.09580 1.68347 A34 2.02134 -0.00209 0.00454 0.02446 0.00657 2.02791 D1 -0.00770 0.00007 -0.00068 0.00345 0.00613 -0.00157 D2 3.13217 0.00027 -0.00502 -0.01947 -0.02121 3.11096 D3 3.13723 -0.00007 -0.00123 -0.00142 0.00260 3.13983 D4 -0.00608 0.00014 -0.00556 -0.02434 -0.02475 -0.03083 D5 0.00641 -0.00017 0.00302 0.01591 0.01908 0.02550 D6 -3.13293 -0.00007 -0.00006 0.00111 -0.00042 -3.13336 D7 -3.13850 -0.00004 0.00359 0.02085 0.02260 -3.11591 D8 0.00534 0.00007 0.00050 0.00605 0.00309 0.00843 D9 -0.00052 0.00033 -0.00033 -0.00507 -0.01720 -0.01771 D10 3.11118 0.00048 -0.00093 0.00841 0.00151 3.11269 D11 -3.14042 0.00012 0.00394 0.01745 0.00888 -3.13154 D12 -0.02872 0.00027 0.00334 0.03094 0.02758 -0.00113 D13 0.00982 -0.00060 -0.00093 -0.01207 0.00367 0.01350 D14 -3.09722 -0.00075 0.00022 -0.00768 0.02717 -3.07005 D15 -3.09838 -0.00092 -0.00050 -0.02901 -0.01905 -3.11743 D16 0.07777 -0.00106 0.00064 -0.02462 0.00444 0.08221 D17 0.71256 -0.00104 -0.09778 -0.65680 -0.53014 0.18242 D18 2.71545 -0.00181 -0.14360 -0.91482 -0.71963 1.99582 D19 -1.59517 -0.00147 -0.15271 -0.97187 -0.83579 -2.43096 D20 -2.46210 -0.00077 -0.09831 -0.64059 -0.50824 -2.97034 D21 -0.45920 -0.00154 -0.14412 -0.89862 -0.69773 -1.15693 D22 1.51336 -0.00120 -0.15324 -0.95567 -0.81389 0.69948 D23 -0.01129 0.00052 0.00332 0.03188 0.02174 0.01045 D24 3.13414 0.00019 -0.00162 -0.00452 -0.00188 3.13226 D25 3.10095 0.00053 0.00233 0.02778 -0.00372 3.09723 D26 -0.03681 0.00021 -0.00261 -0.00862 -0.02734 -0.06415 D27 -1.81337 -0.00047 0.15245 0.99829 0.85126 -0.96212 D28 -0.14525 -0.00072 0.11651 0.79688 0.66268 0.51742 D29 1.56679 0.00077 0.05969 0.49593 0.38665 1.95344 D30 1.36046 -0.00058 0.15344 1.00220 0.87417 2.23464 D31 3.02858 -0.00083 0.11750 0.80080 0.68560 -2.56901 D32 -1.54256 0.00067 0.06068 0.49985 0.40957 -1.13299 D33 0.00297 -0.00012 -0.00437 -0.03359 -0.03297 -0.03000 D34 -3.14088 -0.00023 -0.00129 -0.01881 -0.01299 3.12932 D35 3.14075 0.00021 0.00049 0.00251 -0.00851 3.13223 D36 -0.00310 0.00010 0.00357 0.01729 0.01146 0.00836 D37 1.00852 -0.00093 0.14656 0.89439 0.72118 1.72971 D38 -1.04498 -0.00019 0.14990 0.91172 0.75306 -0.29192 D39 -3.11510 -0.00085 0.12839 0.78984 0.67369 -2.44141 D40 1.11458 -0.00010 0.13174 0.80717 0.70557 1.82015 D41 -1.13061 -0.00071 0.15225 0.92868 0.79682 -0.33380 D42 3.09907 0.00003 0.15559 0.94602 0.82870 -2.35542 D43 0.84310 -0.00211 -0.08674 -0.62336 -0.52321 0.31989 D44 2.94492 -0.00152 -0.10567 -0.72667 -0.62838 2.31655 D45 -1.25865 -0.00150 -0.06547 -0.50876 -0.40939 -1.66804 D46 -0.98764 -0.00597 -0.02409 -0.10607 -0.02842 -1.01607 D47 0.85742 -0.00203 -0.05191 -0.25405 -0.22156 0.63586 Item Value Threshold Converged? Maximum Force 0.001241 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 2.804823 0.001800 NO RMS Displacement 0.522364 0.001200 NO Predicted change in Energy=-3.860226D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.088128 -0.767346 0.599571 2 6 0 1.941865 -1.329064 0.077154 3 6 0 0.833442 -0.490418 -0.334174 4 6 0 0.940908 0.858091 -0.174155 5 6 0 2.111655 1.450618 0.366664 6 6 0 3.179030 0.663788 0.733030 7 1 0 -0.553690 -2.092717 -0.910263 8 1 0 3.933613 -1.375760 0.917224 9 1 0 1.838528 -2.415053 -0.069752 10 6 0 -0.381147 -1.019697 -0.921456 11 6 0 -0.121517 1.734171 -0.469105 12 1 0 2.135774 2.536400 0.459585 13 1 0 4.089098 1.095709 1.138347 14 1 0 -0.557611 1.690945 -1.467115 15 8 0 -2.103728 0.822668 -0.186255 16 8 0 -0.672068 -0.207372 1.739982 17 16 0 -1.727042 -0.433058 0.751521 18 1 0 -0.604561 2.260909 0.362619 19 1 0 -0.789616 -0.461422 -1.738214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379263 0.000000 3 C 2.456049 1.449524 0.000000 4 C 2.802008 2.418412 1.362215 0.000000 5 C 2.434565 2.799870 2.427472 1.419232 0.000000 6 C 1.440214 2.435612 2.823632 2.422793 1.375724 7 H 4.159211 2.790332 2.196218 3.388649 4.614089 8 H 1.088998 2.162165 3.458452 3.890691 3.407500 9 H 2.173575 1.100741 2.187313 3.395599 3.899803 10 C 3.796456 2.547414 1.449229 2.415032 3.738418 11 C 4.207312 3.733544 2.424654 1.408282 2.401243 12 H 3.441120 3.889173 3.389358 2.155470 1.090018 13 H 2.182474 3.408264 3.909400 3.419097 2.152147 14 H 4.858580 4.213384 2.824345 2.147313 3.247381 15 O 5.486441 4.589788 3.220720 3.044866 4.297614 16 O 3.969028 3.294820 2.578526 2.720445 3.519097 17 S 4.829151 3.836466 2.781744 3.105141 4.293243 18 H 4.781467 4.410633 3.181693 2.155110 2.834504 19 H 4.538251 3.392544 2.146273 2.679946 4.062484 6 7 8 9 10 6 C 0.000000 7 H 4.922593 0.000000 8 H 2.182448 4.897920 0.000000 9 H 3.452631 2.555986 2.538431 0.000000 10 C 4.271570 1.086862 4.703688 2.756697 0.000000 11 C 3.672119 3.876398 5.295059 4.606226 2.802823 12 H 2.160980 5.526158 4.329741 4.988530 4.570338 13 H 1.085846 5.993191 2.486208 4.341660 5.357315 14 H 4.456252 3.824421 5.938085 4.955131 2.770643 15 O 5.364500 3.380278 6.519220 5.102724 2.627187 16 O 4.074780 3.254587 4.822277 3.801590 2.797814 17 S 5.027221 2.625404 5.741007 4.161260 2.225855 18 H 4.123537 4.536174 5.841915 5.293415 3.530034 19 H 4.808669 1.844529 5.495112 3.675266 1.070332 11 12 13 14 15 11 C 0.000000 12 H 2.569318 0.000000 13 H 4.552012 2.520275 0.000000 14 H 1.089987 3.417790 5.360471 0.000000 15 O 2.200000 4.618155 6.338786 2.187461 0.000000 16 O 2.992116 4.129368 4.972795 3.728563 2.611708 17 S 2.960493 4.881009 6.026130 3.286533 1.611882 18 H 1.096609 2.755854 4.897946 1.917027 2.148791 19 H 2.622522 4.730239 5.873765 2.181743 2.405069 16 17 18 19 16 O 0.000000 17 S 1.463202 0.000000 18 H 2.827383 2.944260 0.000000 19 H 3.489442 2.660517 3.443666 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.760450 -0.872721 0.170277 2 6 0 1.595368 -1.373681 -0.371928 3 6 0 0.479920 -0.493620 -0.658965 4 6 0 0.600335 0.830529 -0.362724 5 6 0 1.790637 1.360142 0.200224 6 6 0 2.863991 0.536420 0.449241 7 1 0 -0.933807 -2.023210 -1.355462 8 1 0 3.611601 -1.513303 0.396361 9 1 0 1.481059 -2.438124 -0.627908 10 6 0 -0.755248 -0.955361 -1.260147 11 6 0 -0.465347 1.735549 -0.531602 12 1 0 1.824112 2.430232 0.404980 13 1 0 3.788627 0.921166 0.868861 14 1 0 -0.932064 1.797897 -1.514638 15 8 0 -2.443401 0.805019 -0.283769 16 8 0 -0.959613 -0.424344 1.479199 17 16 0 -2.045710 -0.542737 0.505888 18 1 0 -0.919512 2.173975 0.365096 19 1 0 -1.185187 -0.313785 -2.001189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9903340 0.7840799 0.6994758 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 345.2145598495 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pre_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996786 -0.051719 -0.057262 -0.021539 Ang= -9.19 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) = 0.604915590614E-01 A.U. after 21 cycles NFock= 20 Conv=0.31D-08 -V/T= 1.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011525015 0.005576691 -0.003802798 2 6 -0.000195300 0.000466449 0.000764858 3 6 -0.002873056 -0.068451682 -0.030680197 4 6 0.007701339 0.049457502 0.005349454 5 6 0.020711030 0.000741119 0.016049647 6 6 -0.004736478 -0.004585385 -0.001489314 7 1 0.003783739 0.004569915 -0.007434848 8 1 -0.001083124 -0.000014650 -0.000886490 9 1 0.001381185 0.006997492 0.002350805 10 6 0.000898245 -0.005857277 0.047259140 11 6 -0.055727487 -0.020896918 0.000803892 12 1 0.002855422 -0.000255987 0.001810834 13 1 0.000352356 0.000093826 -0.000738317 14 1 -0.002953640 0.009319733 -0.000368754 15 8 0.041990071 -0.025268937 0.040639053 16 8 -0.016059119 0.002629025 0.006523890 17 16 0.013292892 0.029201852 -0.062662995 18 1 0.009318154 0.018448942 -0.008683399 19 1 -0.007131214 -0.002171709 -0.004804462 ------------------------------------------------------------------- Cartesian Forces: Max 0.068451682 RMS 0.020962460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059074203 RMS 0.011090513 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 3 4 6 5 DE= 7.54D-03 DEPred=-3.86D-03 R=-1.95D+00 Trust test=-1.95D+00 RLast= 3.20D+00 DXMaxT set to 4.24D-01 ITU= -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.46849. Iteration 1 RMS(Cart)= 0.16489484 RMS(Int)= 0.06265380 Iteration 2 RMS(Cart)= 0.09706589 RMS(Int)= 0.00953210 Iteration 3 RMS(Cart)= 0.00597231 RMS(Int)= 0.00791267 Iteration 4 RMS(Cart)= 0.00001939 RMS(Int)= 0.00791266 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00791266 Iteration 1 RMS(Cart)= 0.00065606 RMS(Int)= 0.00017077 Iteration 2 RMS(Cart)= 0.00006072 RMS(Int)= 0.00017782 Iteration 3 RMS(Cart)= 0.00000573 RMS(Int)= 0.00017917 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00017931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60643 -0.00978 0.00405 0.00000 0.00221 2.60864 R2 2.72161 -0.00425 -0.02962 0.00000 -0.03348 2.68813 R3 2.05791 -0.00109 0.00120 0.00000 0.00120 2.05911 R4 2.73920 -0.01230 -0.02226 0.00000 -0.02034 2.71886 R5 2.08010 -0.00735 -0.00845 0.00000 -0.00845 2.07165 R6 2.57421 0.05907 0.04166 0.00000 0.05030 2.62451 R7 2.73865 -0.01820 0.00320 0.00000 0.00723 2.74587 R8 2.68196 0.01995 0.00089 0.00000 0.00272 2.68468 R9 2.66127 0.02523 0.03791 0.00000 0.03906 2.70033 R10 2.59974 -0.00583 0.00776 0.00000 0.00581 2.60555 R11 2.05984 -0.00004 0.00045 0.00000 0.00045 2.06028 R12 2.05195 0.00006 0.00182 0.00000 0.00182 2.05377 R13 2.05387 -0.00519 -0.00268 0.00000 -0.00268 2.05119 R14 4.20626 -0.02079 0.00000 0.00000 0.00000 4.20626 R15 2.02263 0.00525 0.01161 0.00000 0.01161 2.03425 R16 2.05978 0.00115 -0.00224 0.00000 -0.00224 2.05754 R17 4.15740 -0.02216 0.00000 0.00000 0.00000 4.15740 R18 2.07229 -0.00183 -0.00499 0.00000 -0.00499 2.06730 R19 3.04602 -0.04722 -0.07353 0.00000 -0.08025 2.96576 R20 2.76505 -0.00677 -0.00399 0.00000 -0.00399 2.76106 A1 2.08546 0.01137 0.00304 0.00000 0.00229 2.08776 A2 2.12726 -0.00649 -0.01247 0.00000 -0.01210 2.11515 A3 2.07047 -0.00488 0.00943 0.00000 0.00981 2.08027 A4 2.10291 0.00137 0.01435 0.00000 0.01953 2.12244 A5 2.12984 -0.00189 -0.01957 0.00000 -0.02210 2.10774 A6 2.05009 0.00052 0.00538 0.00000 0.00283 2.05292 A7 2.07041 -0.00278 -0.01097 0.00000 -0.01561 2.05480 A8 2.14667 0.00173 -0.05584 0.00000 -0.07673 2.06994 A9 2.06606 0.00108 0.06663 0.00000 0.09217 2.15822 A10 2.12133 -0.01255 -0.01218 0.00000 -0.01589 2.10543 A11 2.13142 -0.00440 0.04802 0.00000 0.07164 2.20306 A12 2.02909 0.01683 -0.03541 0.00000 -0.05510 1.97399 A13 2.09754 -0.00342 0.00863 0.00000 0.01352 2.11106 A14 2.05625 0.00513 0.01416 0.00000 0.01176 2.06801 A15 2.12922 -0.00171 -0.02271 0.00000 -0.02515 2.10406 A16 2.08827 0.00597 -0.00269 0.00000 -0.00351 2.08476 A17 2.07459 -0.00298 0.01083 0.00000 0.01127 2.08587 A18 2.12019 -0.00300 -0.00809 0.00000 -0.00765 2.11254 A19 2.08224 0.00224 -0.03276 0.00000 -0.03318 2.04906 A20 1.67692 0.00404 0.15745 0.00000 0.18599 1.86292 A21 2.02481 -0.00049 -0.00872 0.00000 -0.00854 2.01628 A22 1.72791 0.00822 0.00136 0.00000 -0.01612 1.71179 A23 2.05130 -0.00378 -0.04722 0.00000 -0.04237 2.00893 A24 1.77759 -0.00840 -0.03109 0.00000 -0.03057 1.74702 A25 2.05888 0.00617 0.02133 0.00000 0.02568 2.08455 A26 1.97693 -0.01407 -0.01166 0.00000 0.01281 1.98973 A27 2.06266 0.00282 0.01223 0.00000 0.02021 2.08287 A28 1.30861 0.00400 0.07044 0.00000 0.06077 1.36938 A29 2.13799 -0.00600 -0.03384 0.00000 -0.02222 2.11576 A30 1.27094 0.01583 0.10733 0.00000 0.09817 1.36911 A31 1.75892 0.02057 0.06581 0.00000 0.07173 1.83065 A32 1.48002 0.01185 0.08132 0.00000 0.10747 1.58749 A33 1.68347 0.02068 0.04488 0.00000 0.04779 1.73126 A34 2.02791 -0.00403 -0.00308 0.00000 -0.00079 2.02712 D1 -0.00157 0.00123 -0.00287 0.00000 -0.00381 -0.00538 D2 3.11096 0.00129 0.00994 0.00000 0.01049 3.12145 D3 3.13983 0.00084 -0.00122 0.00000 -0.00223 3.13760 D4 -0.03083 0.00090 0.01160 0.00000 0.01207 -0.01876 D5 0.02550 0.00045 -0.00894 0.00000 -0.00994 0.01555 D6 -3.13336 -0.00010 0.00020 0.00000 0.00047 -3.13289 D7 -3.11591 0.00082 -0.01059 0.00000 -0.01149 -3.12740 D8 0.00843 0.00027 -0.00145 0.00000 -0.00109 0.00734 D9 -0.01771 -0.00155 0.00806 0.00000 0.01080 -0.00691 D10 3.11269 0.00200 -0.00071 0.00000 0.00004 3.11273 D11 -3.13154 -0.00157 -0.00416 0.00000 -0.00265 -3.13418 D12 -0.00113 0.00198 -0.01292 0.00000 -0.01341 -0.01454 D13 0.01350 0.00053 -0.00172 0.00000 -0.00434 0.00916 D14 -3.07005 0.00265 -0.01273 0.00000 -0.01911 -3.08916 D15 -3.11743 -0.00286 0.00892 0.00000 0.00815 -3.10928 D16 0.08221 -0.00074 -0.00208 0.00000 -0.00662 0.07559 D17 0.18242 -0.00471 0.24836 0.00000 0.24032 0.42274 D18 1.99582 0.00794 0.33714 0.00000 0.32470 2.32052 D19 -2.43096 0.00041 0.39156 0.00000 0.39288 -2.03808 D20 -2.97034 -0.00119 0.23810 0.00000 0.22814 -2.74220 D21 -1.15693 0.01146 0.32688 0.00000 0.31251 -0.84442 D22 0.69948 0.00393 0.38130 0.00000 0.38070 1.08017 D23 0.01045 0.00075 -0.01018 0.00000 -0.00953 0.00092 D24 3.13226 0.00079 0.00088 0.00000 0.00008 3.13233 D25 3.09723 -0.00186 0.00174 0.00000 0.00733 3.10456 D26 -0.06415 -0.00181 0.01281 0.00000 0.01694 -0.04721 D27 -0.96212 -0.00354 -0.39881 0.00000 -0.40011 -1.36223 D28 0.51742 -0.00334 -0.31046 0.00000 -0.30903 0.20839 D29 1.95344 0.00974 -0.18114 0.00000 -0.17551 1.77793 D30 2.23464 -0.00064 -0.40954 0.00000 -0.41479 1.81985 D31 -2.56901 -0.00045 -0.32120 0.00000 -0.32371 -2.89272 D32 -1.13299 0.01263 -0.19188 0.00000 -0.19019 -1.32318 D33 -0.03000 -0.00116 0.01544 0.00000 0.01655 -0.01344 D34 3.12932 -0.00059 0.00608 0.00000 0.00579 3.13511 D35 3.13223 -0.00128 0.00399 0.00000 0.00631 3.13854 D36 0.00836 -0.00072 -0.00537 0.00000 -0.00445 0.00391 D37 1.72971 -0.00821 -0.33787 0.00000 -0.33220 1.39751 D38 -0.29192 -0.00416 -0.35280 0.00000 -0.34718 -0.63910 D39 -2.44141 -0.00307 -0.31562 0.00000 -0.31711 -2.75852 D40 1.82015 0.00097 -0.33055 0.00000 -0.33209 1.48806 D41 -0.33380 -0.00693 -0.37330 0.00000 -0.37535 -0.70915 D42 -2.35542 -0.00288 -0.38824 0.00000 -0.39034 -2.74576 D43 0.31989 -0.00249 0.24512 0.00000 0.24829 0.56818 D44 2.31655 0.00706 0.29439 0.00000 0.29835 2.61489 D45 -1.66804 -0.01294 0.19180 0.00000 0.19146 -1.47658 D46 -1.01607 -0.00728 0.01332 0.00000 -0.00480 -1.02086 D47 0.63586 0.02175 0.10380 0.00000 0.10137 0.73724 Item Value Threshold Converged? Maximum Force 0.060088 0.000450 NO RMS Force 0.010765 0.000300 NO Maximum Displacement 1.384729 0.001800 NO RMS Displacement 0.256121 0.001200 NO Predicted change in Energy=-1.357725D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.180243 -0.741297 0.467650 2 6 0 1.999939 -1.310710 0.033778 3 6 0 0.841262 -0.510993 -0.262793 4 6 0 0.943154 0.863302 -0.090218 5 6 0 2.159014 1.448950 0.353646 6 6 0 3.264725 0.670254 0.622193 7 1 0 -0.482536 -2.223513 -0.499812 8 1 0 4.052562 -1.353829 0.693852 9 1 0 1.919794 -2.394570 -0.109860 10 6 0 -0.355944 -1.174892 -0.749931 11 6 0 -0.105271 1.817183 -0.271379 12 1 0 2.202825 2.532220 0.468798 13 1 0 4.197324 1.117392 0.956077 14 1 0 -0.381601 2.123700 -1.278939 15 8 0 -2.104993 0.922023 -0.470878 16 8 0 -1.404835 -0.222564 1.724210 17 16 0 -2.062373 -0.364353 0.427165 18 1 0 -0.616403 2.224955 0.605681 19 1 0 -0.665825 -0.901865 -1.744030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380433 0.000000 3 C 2.461182 1.438761 0.000000 4 C 2.809007 2.420433 1.388831 0.000000 5 C 2.419316 2.782687 2.440869 1.420674 0.000000 6 C 1.422497 2.422836 2.837555 2.436081 1.378798 7 H 4.068033 2.698260 2.177462 3.424731 4.603602 8 H 1.089634 2.156576 3.455139 3.898571 3.399534 9 H 2.157675 1.096270 2.175887 3.401168 3.878751 10 C 3.764987 2.486529 1.453054 2.505416 3.798347 11 C 4.229254 3.782690 2.513246 1.428952 2.377654 12 H 3.416323 3.872792 3.413243 2.164384 1.090254 13 H 2.174337 3.402179 3.924339 3.427669 2.151177 14 H 4.893415 4.380654 3.077265 2.180971 3.094405 15 O 5.619715 4.700026 3.282873 3.072385 4.374843 16 O 4.782360 3.953999 3.012694 3.159796 4.168144 17 S 5.256306 4.189597 2.988084 3.287555 4.594952 18 H 4.819982 4.435454 3.219386 2.184169 2.892861 19 H 4.439544 3.230179 2.148990 2.905120 4.231583 6 7 8 9 10 6 C 0.000000 7 H 4.865670 0.000000 8 H 2.173185 4.769517 0.000000 9 H 3.426060 2.439777 2.505553 0.000000 10 C 4.289118 1.085445 4.642354 2.660129 0.000000 11 C 3.670258 4.064693 5.317383 4.676093 3.040454 12 H 2.148972 5.546743 4.309704 4.968724 4.666399 13 H 1.086808 5.931471 2.489307 4.319403 5.375619 14 H 4.361480 4.417633 5.970504 5.203646 3.340841 15 O 5.485624 3.539435 6.667202 5.227719 2.744831 16 O 4.880201 3.130608 5.667855 4.374310 2.851048 17 S 5.430141 2.609913 6.200211 4.501981 2.225855 18 H 4.180972 4.585728 5.883426 5.318300 3.669398 19 H 4.849722 1.824398 5.330171 3.403544 1.076477 11 12 13 14 15 11 C 0.000000 12 H 2.527142 0.000000 13 H 4.528651 2.493432 0.000000 14 H 1.088801 3.146543 5.193699 0.000000 15 O 2.200000 4.693935 6.464795 2.251015 0.000000 16 O 3.135571 4.709576 5.811170 3.945993 2.572686 17 S 3.012857 5.155946 6.454388 3.453432 1.569414 18 H 1.093969 2.839224 4.951913 1.901887 2.252224 19 H 3.142633 4.991864 5.917618 3.074270 2.649281 16 17 18 19 16 O 0.000000 17 S 1.461090 0.000000 18 H 2.804119 2.971063 0.000000 19 H 3.610578 2.636922 3.911597 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.940544 -0.861365 0.200616 2 6 0 1.746193 -1.406585 -0.225828 3 6 0 0.590842 -0.587214 -0.478471 4 6 0 0.710809 0.780754 -0.270813 5 6 0 1.941071 1.341565 0.165376 6 6 0 3.043168 0.544513 0.391592 7 1 0 -0.755610 -2.278937 -0.736307 8 1 0 3.810301 -1.488769 0.393463 9 1 0 1.651651 -2.485252 -0.397135 10 6 0 -0.622431 -1.225256 -0.960381 11 6 0 -0.330477 1.749949 -0.406053 12 1 0 1.998744 2.420792 0.308892 13 1 0 3.986667 0.972780 0.719537 14 1 0 -0.622412 2.086601 -1.399495 15 8 0 -2.343157 0.881173 -0.591381 16 8 0 -1.614176 -0.329875 1.558192 17 16 0 -2.297526 -0.429538 0.270603 18 1 0 -0.820560 2.138938 0.491317 19 1 0 -0.948018 -0.922101 -1.940633 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0332748 0.6972651 0.6122606 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 338.8253518378 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pre_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999477 -0.018270 -0.025075 -0.009150 Ang= -3.71 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998771 0.034650 0.033262 0.012237 Ang= 5.68 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) = 0.500055274869E-01 A.U. after 19 cycles NFock= 18 Conv=0.39D-08 -V/T= 1.0015 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 -0.005884619 0.002358629 -0.001324151 2 6 -0.000625562 0.000211878 0.002250785 3 6 -0.002245689 -0.028637997 -0.012276090 4 6 0.003353358 0.013302884 0.003310404 5 6 0.009628802 0.000686982 0.009364892 6 6 -0.001877407 -0.002603937 -0.000893441 7 1 0.003347077 0.001265639 -0.005333339 8 1 -0.000575159 0.000031290 -0.000533984 9 1 0.000683084 0.003620106 0.001120191 10 6 -0.024091764 0.017043921 0.032413083 11 6 -0.061264767 -0.024502768 -0.012826951 12 1 0.001702027 0.000030269 0.001059699 13 1 0.000280066 0.000141884 -0.000563271 14 1 -0.001913146 0.003499268 0.001271794 15 8 0.044521054 -0.003348499 0.026752014 16 8 -0.006507410 0.002749662 -0.001467769 17 16 0.036969689 0.003222150 -0.039059156 18 1 0.008112627 0.011318041 -0.001836932 19 1 -0.003612258 -0.000389403 -0.001427777 ------------------------------------------------------------------- Cartesian Forces: Max 0.061264767 RMS 0.015564972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044617526 RMS 0.007712928 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 5 7 ITU= 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00053 0.01205 0.01473 0.01642 0.01684 Eigenvalues --- 0.02058 0.02070 0.02086 0.02127 0.02128 Eigenvalues --- 0.02154 0.05121 0.05339 0.06200 0.06954 Eigenvalues --- 0.07463 0.09635 0.10382 0.10954 0.12856 Eigenvalues --- 0.14544 0.15959 0.15998 0.16002 0.16128 Eigenvalues --- 0.17942 0.20924 0.22008 0.22733 0.24208 Eigenvalues --- 0.24710 0.31984 0.32422 0.32482 0.32791 Eigenvalues --- 0.33291 0.34832 0.34918 0.34949 0.35014 Eigenvalues --- 0.36988 0.39416 0.42436 0.44236 0.45680 Eigenvalues --- 0.46213 0.48060 0.89867 1.685011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.93184840D-03 EMin= 5.28899493D-04 Quartic linear search produced a step of -0.00426. Iteration 1 RMS(Cart)= 0.06079954 RMS(Int)= 0.00213468 Iteration 2 RMS(Cart)= 0.00239644 RMS(Int)= 0.00037136 Iteration 3 RMS(Cart)= 0.00000287 RMS(Int)= 0.00037135 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037135 Iteration 1 RMS(Cart)= 0.00001999 RMS(Int)= 0.00000450 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000468 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60864 -0.00517 0.00003 -0.00170 -0.00157 2.60707 R2 2.68813 -0.00229 -0.00013 0.00700 0.00704 2.69517 R3 2.05911 -0.00059 0.00001 -0.00049 -0.00049 2.05862 R4 2.71886 -0.00611 -0.00012 0.01250 0.01232 2.73119 R5 2.07165 -0.00378 -0.00004 0.00136 0.00132 2.07297 R6 2.62451 0.01830 0.00016 0.00633 0.00609 2.63060 R7 2.74587 -0.01188 0.00000 0.00733 0.00732 2.75320 R8 2.68468 0.01046 0.00000 0.00507 0.00497 2.68965 R9 2.70033 0.01291 0.00018 -0.03155 -0.03163 2.66870 R10 2.60555 -0.00239 0.00005 -0.00440 -0.00429 2.60126 R11 2.06028 0.00021 0.00000 -0.00010 -0.00010 2.06018 R12 2.05377 0.00013 0.00001 -0.00048 -0.00047 2.05329 R13 2.05119 -0.00284 -0.00001 0.00080 0.00079 2.05198 R14 4.20626 -0.03956 0.00000 0.00000 0.00000 4.20626 R15 2.03425 0.00226 0.00006 0.00036 0.00042 2.03466 R16 2.05754 0.00029 -0.00001 -0.00218 -0.00220 2.05534 R17 4.15740 -0.04462 0.00000 0.00000 0.00000 4.15740 R18 2.06730 -0.00104 -0.00002 -0.00256 -0.00258 2.06472 R19 2.96576 -0.02582 -0.00033 0.00114 0.00103 2.96679 R20 2.76106 -0.00396 -0.00002 -0.00062 -0.00064 2.76042 A1 2.08776 0.00463 0.00002 0.00263 0.00269 2.09044 A2 2.11515 -0.00273 -0.00006 0.00261 0.00253 2.11768 A3 2.08027 -0.00190 0.00004 -0.00524 -0.00521 2.07506 A4 2.12244 0.00039 0.00005 -0.00249 -0.00264 2.11980 A5 2.10774 -0.00080 -0.00008 0.00304 0.00306 2.11079 A6 2.05292 0.00040 0.00004 -0.00057 -0.00044 2.05248 A7 2.05480 0.00015 -0.00003 -0.00324 -0.00321 2.05159 A8 2.06994 0.00264 -0.00018 0.01091 0.01150 2.08144 A9 2.15822 -0.00278 0.00021 -0.00717 -0.00807 2.15015 A10 2.10543 -0.00495 -0.00004 0.00309 0.00331 2.10874 A11 2.20306 -0.00442 0.00013 -0.01556 -0.01676 2.18630 A12 1.97399 0.00935 -0.00009 0.01204 0.01294 1.98693 A13 2.11106 -0.00235 0.00002 -0.00198 -0.00222 2.10884 A14 2.06801 0.00316 0.00008 -0.00331 -0.00312 2.06490 A15 2.10406 -0.00082 -0.00010 0.00522 0.00524 2.10931 A16 2.08476 0.00213 -0.00001 0.00189 0.00188 2.08664 A17 2.08587 -0.00103 0.00005 -0.00452 -0.00447 2.08140 A18 2.11254 -0.00110 -0.00004 0.00259 0.00255 2.11509 A19 2.04906 -0.00068 -0.00016 0.01126 0.01104 2.06010 A20 1.86292 -0.00073 0.00064 -0.03400 -0.03374 1.82918 A21 2.01628 0.00162 -0.00004 0.00663 0.00627 2.02255 A22 1.71179 0.00407 0.00008 -0.00188 -0.00128 1.71050 A23 2.00893 -0.00179 -0.00025 0.00638 0.00594 2.01486 A24 1.74702 -0.00219 -0.00015 0.00003 -0.00028 1.74674 A25 2.08455 0.00407 0.00008 -0.00576 -0.00547 2.07909 A26 1.98973 -0.00639 -0.00016 0.01000 0.00804 1.99777 A27 2.08287 -0.00073 0.00003 0.00210 0.00195 2.08482 A28 1.36938 0.00259 0.00038 -0.01300 -0.01207 1.35731 A29 2.11576 -0.00334 -0.00021 0.00365 0.00344 2.11920 A30 1.36911 0.00842 0.00056 -0.00463 -0.00342 1.36569 A31 1.83065 0.01016 0.00029 0.00418 0.00328 1.83393 A32 1.58749 0.00507 0.00028 0.00078 0.00020 1.58769 A33 1.73126 0.00950 0.00020 -0.00188 -0.00160 1.72966 A34 2.02712 -0.00322 -0.00002 -0.00014 -0.00017 2.02695 D1 -0.00538 0.00053 -0.00001 0.00723 0.00730 0.00192 D2 3.12145 0.00044 0.00005 0.00553 0.00561 3.12705 D3 3.13760 0.00048 0.00000 0.00342 0.00346 3.14107 D4 -0.01876 0.00040 0.00005 0.00172 0.00177 -0.01699 D5 0.01555 0.00015 -0.00004 0.00338 0.00338 0.01893 D6 -3.13289 0.00006 0.00000 -0.00184 -0.00186 -3.13475 D7 -3.12740 0.00019 -0.00005 0.00712 0.00713 -3.12027 D8 0.00734 0.00011 -0.00001 0.00190 0.00189 0.00923 D9 -0.00691 -0.00051 0.00003 -0.00807 -0.00814 -0.01505 D10 3.11273 0.00032 -0.00001 0.01618 0.01623 3.12896 D11 -3.13418 -0.00042 -0.00003 -0.00644 -0.00653 -3.14071 D12 -0.01454 0.00041 -0.00006 0.01781 0.01784 0.00330 D13 0.00916 -0.00015 0.00000 -0.00145 -0.00140 0.00776 D14 -3.08916 0.00044 -0.00003 0.01146 0.01158 -3.07757 D15 -3.10928 -0.00110 0.00005 -0.02728 -0.02707 -3.13635 D16 0.07559 -0.00051 0.00001 -0.01437 -0.01409 0.06150 D17 0.42274 -0.00348 0.00124 -0.06932 -0.06785 0.35489 D18 2.32052 0.00072 0.00168 -0.08816 -0.08603 2.23449 D19 -2.03808 -0.00159 0.00189 -0.10591 -0.10407 -2.14215 D20 -2.74220 -0.00255 0.00119 -0.04346 -0.04194 -2.78414 D21 -0.84442 0.00165 0.00164 -0.06230 -0.06012 -0.90454 D22 1.08017 -0.00066 0.00185 -0.08005 -0.07817 1.00200 D23 0.00092 0.00076 -0.00005 0.01199 0.01198 0.01291 D24 3.13233 0.00045 0.00001 0.00413 0.00424 3.13658 D25 3.10456 -0.00003 -0.00002 0.00005 -0.00028 3.10428 D26 -0.04721 -0.00033 0.00004 -0.00782 -0.00802 -0.05523 D27 -1.36223 -0.00032 -0.00192 0.11555 0.11377 -1.24846 D28 0.20839 0.00108 -0.00151 0.10262 0.10097 0.30936 D29 1.77793 0.00754 -0.00090 0.10347 0.10216 1.88009 D30 1.81985 0.00051 -0.00196 0.12776 0.12610 1.94595 D31 -2.89272 0.00191 -0.00154 0.11483 0.11330 -2.77942 D32 -1.32318 0.00836 -0.00094 0.11568 0.11449 -1.20869 D33 -0.01344 -0.00071 0.00007 -0.01288 -0.01290 -0.02634 D34 3.13511 -0.00062 0.00003 -0.00755 -0.00752 3.12759 D35 3.13854 -0.00042 0.00001 -0.00481 -0.00491 3.13364 D36 0.00391 -0.00033 -0.00003 0.00053 0.00047 0.00438 D37 1.39751 -0.00128 -0.00166 0.04083 0.03881 1.43632 D38 -0.63910 0.00009 -0.00173 0.04102 0.03910 -0.60000 D39 -2.75852 -0.00049 -0.00152 0.04037 0.03881 -2.71971 D40 1.48806 0.00088 -0.00159 0.04056 0.03910 1.52716 D41 -0.70915 -0.00180 -0.00180 0.04654 0.04460 -0.66455 D42 -2.74576 -0.00043 -0.00187 0.04673 0.04489 -2.70086 D43 0.56818 -0.00376 0.00117 -0.10526 -0.10446 0.46373 D44 2.61489 0.00172 0.00141 -0.11671 -0.11531 2.49958 D45 -1.47658 -0.00631 0.00093 -0.10571 -0.10523 -1.58181 D46 -1.02086 -0.00692 0.00014 0.02904 0.02947 -0.99140 D47 0.73724 0.00590 0.00051 0.02732 0.02776 0.76500 Item Value Threshold Converged? Maximum Force 0.025921 0.000450 NO RMS Force 0.004880 0.000300 NO Maximum Displacement 0.260052 0.001800 NO RMS Displacement 0.060968 0.001200 NO Predicted change in Energy=-1.728274D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.159853 -0.742487 0.497224 2 6 0 1.990752 -1.311967 0.036575 3 6 0 0.839563 -0.504856 -0.298350 4 6 0 0.945256 0.871929 -0.121976 5 6 0 2.150258 1.454806 0.361771 6 6 0 3.245066 0.672692 0.652500 7 1 0 -0.495973 -2.213511 -0.591129 8 1 0 4.026221 -1.352793 0.749555 9 1 0 1.908669 -2.396931 -0.102895 10 6 0 -0.365590 -1.155108 -0.795768 11 6 0 -0.097103 1.802547 -0.326400 12 1 0 2.189605 2.537869 0.479948 13 1 0 4.172004 1.112815 1.009829 14 1 0 -0.422717 2.018119 -1.341517 15 8 0 -2.111742 0.919609 -0.367079 16 8 0 -1.267222 -0.263651 1.755576 17 16 0 -2.003484 -0.384850 0.499777 18 1 0 -0.567131 2.280804 0.536227 19 1 0 -0.715225 -0.823642 -1.758661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379602 0.000000 3 C 2.464376 1.445281 0.000000 4 C 2.809660 2.426439 1.392055 0.000000 5 C 2.421926 2.790382 2.448256 1.423302 0.000000 6 C 1.426220 2.427250 2.842038 2.434879 1.376528 7 H 4.088213 2.718564 2.188351 3.437613 4.622457 8 H 1.089375 2.157115 3.460042 3.898885 3.398857 9 H 2.159349 1.096967 2.182003 3.407929 3.887179 10 C 3.777675 2.503946 1.456930 2.506231 3.805396 11 C 4.214655 3.767106 2.490429 1.412215 2.375950 12 H 3.420879 3.880382 3.418557 2.164734 1.090201 13 H 2.174709 3.403624 3.928530 3.427960 2.150440 14 H 4.882286 4.337446 3.007815 2.161569 3.136672 15 O 5.594577 4.687571 3.277808 3.067178 4.356868 16 O 4.627280 3.829925 2.952175 3.116055 4.071235 17 S 5.175708 4.126502 2.955390 3.265140 4.544992 18 H 4.799189 4.438515 3.230357 2.169210 2.845507 19 H 4.484622 3.283846 2.156734 2.882863 4.230668 6 7 8 9 10 6 C 0.000000 7 H 4.885914 0.000000 8 H 2.173065 4.794634 0.000000 9 H 3.432079 2.460553 2.510164 0.000000 10 C 4.298275 1.085860 4.659947 2.682247 0.000000 11 C 3.661272 4.044489 5.302419 4.659259 3.006678 12 H 2.150036 5.561937 4.310812 4.977036 4.668463 13 H 1.086557 5.951262 2.483589 4.321939 5.384553 14 H 4.386218 4.298271 5.960594 5.144143 3.220322 15 O 5.458562 3.532329 6.639674 5.218518 2.745409 16 O 4.738592 3.147030 5.497167 4.253361 2.849034 17 S 5.356211 2.608958 6.112008 4.440340 2.225855 18 H 4.139128 4.634097 5.860667 5.330972 3.690571 19 H 4.872024 1.828370 5.390034 3.478738 1.076698 11 12 13 14 15 11 C 0.000000 12 H 2.533758 0.000000 13 H 4.526203 2.498291 0.000000 14 H 1.087639 3.226779 5.240216 0.000000 15 O 2.200000 4.673093 6.435733 2.238092 0.000000 16 O 3.158001 4.628757 5.660033 3.938482 2.572738 17 S 3.016879 5.111231 6.374935 3.415179 1.569960 18 H 1.092603 2.769267 4.903865 1.901521 2.248251 19 H 3.054557 4.974853 5.941331 2.887070 2.631670 16 17 18 19 16 O 0.000000 17 S 1.460754 0.000000 18 H 2.907092 3.028226 0.000000 19 H 3.601132 2.636796 3.863422 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.899261 -0.872134 0.207551 2 6 0 1.714719 -1.404581 -0.257920 3 6 0 0.570376 -0.567591 -0.538570 4 6 0 0.699141 0.798605 -0.304594 5 6 0 1.920141 1.342926 0.183937 6 6 0 3.007783 0.533621 0.422450 7 1 0 -0.794687 -2.242985 -0.882862 8 1 0 3.760440 -1.504935 0.418910 9 1 0 1.614446 -2.481196 -0.442801 10 6 0 -0.651985 -1.178621 -1.043667 11 6 0 -0.332504 1.751770 -0.451339 12 1 0 1.977322 2.419168 0.348171 13 1 0 3.946670 0.944736 0.783117 14 1 0 -0.670997 2.015821 -1.450668 15 8 0 -2.360330 0.899804 -0.496879 16 8 0 -1.499716 -0.386360 1.558384 17 16 0 -2.257550 -0.442501 0.310851 18 1 0 -0.781661 2.198622 0.438808 19 1 0 -1.011955 -0.800731 -1.985419 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0029116 0.7118615 0.6264384 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 339.5643047800 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pre_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.009947 -0.005344 -0.000270 Ang= -1.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469797933736E-01 A.U. after 19 cycles NFock= 18 Conv=0.30D-08 -V/T= 1.0014 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 -0.008084006 0.001408101 -0.002159313 2 6 -0.001933013 0.002108815 0.001871395 3 6 -0.004797340 -0.034786154 -0.015168990 4 6 0.006664174 0.008034141 0.004469870 5 6 0.011739390 -0.000787118 0.011059204 6 6 -0.002624574 -0.001796636 -0.000891416 7 1 0.004124490 0.002175987 -0.005752793 8 1 -0.000543880 -0.000245816 -0.000670692 9 1 0.000583484 0.004378111 0.001121106 10 6 -0.012103125 0.018060640 0.035488884 11 6 -0.061092546 -0.016767511 -0.010539659 12 1 0.001694590 -0.000014785 0.001176412 13 1 0.000434194 0.000279519 -0.000625541 14 1 -0.004122126 0.003556801 0.000631033 15 8 0.041915341 -0.010632743 0.025779416 16 8 -0.007858803 0.001807706 -0.001245961 17 16 0.031928881 0.010889818 -0.040546723 18 1 0.007819093 0.012691497 -0.003314274 19 1 -0.003744224 -0.000360374 -0.000681959 ------------------------------------------------------------------- Cartesian Forces: Max 0.061092546 RMS 0.015416153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039941169 RMS 0.007997526 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= -3.03D-03 DEPred=-1.73D-03 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 4.04D-01 DXNew= 7.1352D-01 1.2108D+00 Trust test= 1.75D+00 RLast= 4.04D-01 DXMaxT set to 7.14D-01 ITU= 1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -2.11511 0.00014 0.00301 0.01384 0.01624 Eigenvalues --- 0.01675 0.02063 0.02071 0.02086 0.02126 Eigenvalues --- 0.02128 0.02150 0.04345 0.05213 0.05981 Eigenvalues --- 0.07262 0.07603 0.09363 0.10478 0.10993 Eigenvalues --- 0.13204 0.14025 0.15956 0.15982 0.16009 Eigenvalues --- 0.16180 0.17199 0.18676 0.21988 0.22667 Eigenvalues --- 0.24008 0.24890 0.26034 0.32393 0.32450 Eigenvalues --- 0.32543 0.32873 0.34829 0.34913 0.34948 Eigenvalues --- 0.35014 0.37920 0.39254 0.42558 0.44548 Eigenvalues --- 0.45490 0.45688 0.48776 0.898331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.11604318D+00 EMin=-2.11510938D+00 I= 1 Eig= -2.12D+00 Dot1= -2.67D-02 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.67D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.46D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09462230 RMS(Int)= 0.01913280 Iteration 2 RMS(Cart)= 0.03087684 RMS(Int)= 0.00072481 Iteration 3 RMS(Cart)= 0.00024646 RMS(Int)= 0.00070299 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00070299 Iteration 1 RMS(Cart)= 0.00005410 RMS(Int)= 0.00000723 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000732 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60707 -0.00760 0.00000 -0.08626 -0.08623 2.52085 R2 2.69517 -0.00213 0.00000 0.02230 0.02221 2.71737 R3 2.05862 -0.00045 0.00000 0.00790 0.00790 2.06652 R4 2.73119 -0.00991 0.00000 -0.12392 -0.12380 2.60739 R5 2.07297 -0.00452 0.00000 -0.02224 -0.02224 2.05072 R6 2.63060 0.01861 0.00000 -0.01059 -0.01130 2.61930 R7 2.75320 -0.02091 0.00000 -0.36729 -0.36765 2.38555 R8 2.68965 0.01203 0.00000 0.05027 0.05023 2.73988 R9 2.66870 0.02186 0.00000 0.30427 0.30372 2.97242 R10 2.60126 -0.00349 0.00000 -0.04123 -0.04136 2.55990 R11 2.06018 0.00017 0.00000 -0.00243 -0.00243 2.05775 R12 2.05329 0.00028 0.00000 0.00634 0.00634 2.05963 R13 2.05198 -0.00370 0.00000 -0.02878 -0.02878 2.02320 R14 4.20626 -0.03457 0.00000 0.00000 0.00000 4.20626 R15 2.03466 0.00171 0.00000 -0.02336 -0.02336 2.01130 R16 2.05534 0.00135 0.00000 0.03783 0.03783 2.09317 R17 4.15740 -0.03994 0.00000 0.00000 0.00000 4.15740 R18 2.06472 -0.00043 0.00000 0.01982 0.01982 2.08454 R19 2.96679 -0.03015 0.00000 -0.16458 -0.16395 2.80285 R20 2.76042 -0.00488 0.00000 -0.03322 -0.03322 2.72721 A1 2.09044 0.00478 0.00000 -0.00220 -0.00259 2.08785 A2 2.11768 -0.00305 0.00000 -0.00803 -0.00783 2.10985 A3 2.07506 -0.00172 0.00000 0.01023 0.01043 2.08549 A4 2.11980 0.00097 0.00000 0.01741 0.01722 2.13703 A5 2.11079 -0.00091 0.00000 -0.00021 -0.00011 2.11068 A6 2.05248 -0.00006 0.00000 -0.01719 -0.01710 2.03538 A7 2.05159 0.00140 0.00000 0.05485 0.05572 2.10731 A8 2.08144 0.00078 0.00000 -0.06006 -0.05902 2.02243 A9 2.15015 -0.00219 0.00000 0.00521 0.00330 2.15345 A10 2.10874 -0.00676 0.00000 -0.06914 -0.06837 2.04037 A11 2.18630 -0.00418 0.00000 0.00497 0.00299 2.18929 A12 1.98693 0.01090 0.00000 0.06446 0.06566 2.05259 A13 2.10884 -0.00225 0.00000 0.01239 0.01189 2.12073 A14 2.06490 0.00316 0.00000 -0.01062 -0.01038 2.05452 A15 2.10931 -0.00091 0.00000 -0.00176 -0.00152 2.10779 A16 2.08664 0.00183 0.00000 -0.01321 -0.01377 2.07286 A17 2.08140 -0.00081 0.00000 0.00842 0.00870 2.09009 A18 2.11509 -0.00103 0.00000 0.00484 0.00512 2.12021 A19 2.06010 -0.00169 0.00000 -0.03114 -0.03112 2.02898 A20 1.82918 0.00102 0.00000 0.07223 0.07190 1.90108 A21 2.02255 0.00183 0.00000 -0.00087 -0.00088 2.02166 A22 1.71050 0.00420 0.00000 -0.00722 -0.00666 1.70385 A23 2.01486 -0.00155 0.00000 0.01106 0.01059 2.02545 A24 1.74674 -0.00314 0.00000 -0.03295 -0.03270 1.71404 A25 2.07909 0.00472 0.00000 0.02612 0.02419 2.10328 A26 1.99777 -0.00963 0.00000 -0.11289 -0.11183 1.88594 A27 2.08482 -0.00014 0.00000 0.02497 0.02543 2.11025 A28 1.35731 0.00269 0.00000 -0.00995 -0.00828 1.34904 A29 2.11920 -0.00450 0.00000 -0.05191 -0.05260 2.06660 A30 1.36569 0.00966 0.00000 0.03599 0.03794 1.40363 A31 1.83393 0.01141 0.00000 0.04388 0.04531 1.87925 A32 1.58769 0.00524 0.00000 0.01736 0.02006 1.60775 A33 1.72966 0.00937 0.00000 0.00610 0.00512 1.73478 A34 2.02695 -0.00179 0.00000 0.05961 0.05877 2.08572 D1 0.00192 0.00055 0.00000 -0.00269 -0.00264 -0.00072 D2 3.12705 0.00044 0.00000 -0.00238 -0.00226 3.12480 D3 3.14107 0.00057 0.00000 0.00107 0.00103 -3.14109 D4 -0.01699 0.00045 0.00000 0.00138 0.00141 -0.01558 D5 0.01893 0.00016 0.00000 -0.00144 -0.00151 0.01742 D6 -3.13475 0.00013 0.00000 0.00396 0.00391 -3.13085 D7 -3.12027 0.00015 0.00000 -0.00509 -0.00510 -3.12537 D8 0.00923 0.00012 0.00000 0.00032 0.00032 0.00954 D9 -0.01505 -0.00051 0.00000 0.00430 0.00446 -0.01059 D10 3.12896 0.00037 0.00000 0.00117 0.00128 3.13024 D11 -3.14071 -0.00039 0.00000 0.00386 0.00396 -3.13675 D12 0.00330 0.00049 0.00000 0.00073 0.00078 0.00408 D13 0.00776 -0.00014 0.00000 -0.00250 -0.00264 0.00512 D14 -3.07757 0.00026 0.00000 -0.01106 -0.01120 -3.08877 D15 -3.13635 -0.00105 0.00000 0.00067 0.00070 -3.13565 D16 0.06150 -0.00065 0.00000 -0.00789 -0.00787 0.05364 D17 0.35489 -0.00403 0.00000 -0.02010 -0.01979 0.33510 D18 2.23449 0.00099 0.00000 0.00364 0.00290 2.23739 D19 -2.14215 -0.00133 0.00000 0.00752 0.00733 -2.13483 D20 -2.78414 -0.00310 0.00000 -0.02348 -0.02313 -2.80727 D21 -0.90454 0.00192 0.00000 0.00026 -0.00044 -0.90498 D22 1.00200 -0.00040 0.00000 0.00415 0.00399 1.00599 D23 0.01291 0.00072 0.00000 -0.00109 -0.00101 0.01190 D24 3.13658 0.00043 0.00000 -0.00101 -0.00099 3.13559 D25 3.10428 -0.00002 0.00000 0.00529 0.00536 3.10964 D26 -0.05523 -0.00031 0.00000 0.00538 0.00537 -0.04986 D27 -1.24846 0.00126 0.00000 0.07504 0.07612 -1.17234 D28 0.30936 0.00137 0.00000 0.01228 0.01261 0.32197 D29 1.88009 0.00779 0.00000 0.00435 0.00388 1.88397 D30 1.94595 0.00210 0.00000 0.07069 0.07130 2.01725 D31 -2.77942 0.00221 0.00000 0.00793 0.00779 -2.77162 D32 -1.20869 0.00863 0.00000 0.00001 -0.00093 -1.20963 D33 -0.02634 -0.00070 0.00000 0.00351 0.00345 -0.02289 D34 3.12759 -0.00067 0.00000 -0.00203 -0.00209 3.12550 D35 3.13364 -0.00044 0.00000 0.00351 0.00352 3.13715 D36 0.00438 -0.00041 0.00000 -0.00203 -0.00202 0.00236 D37 1.43632 0.00010 0.00000 0.04003 0.03939 1.47571 D38 -0.60000 0.00000 0.00000 -0.02450 -0.02520 -0.62519 D39 -2.71971 0.00027 0.00000 0.02718 0.02713 -2.69258 D40 1.52716 0.00017 0.00000 -0.03735 -0.03746 1.48970 D41 -0.66455 -0.00099 0.00000 0.02844 0.02861 -0.63594 D42 -2.70086 -0.00108 0.00000 -0.03608 -0.03597 -2.73684 D43 0.46373 -0.00360 0.00000 0.00535 0.00470 0.46842 D44 2.49958 0.00280 0.00000 0.03168 0.03332 2.53290 D45 -1.58181 -0.00735 0.00000 -0.03665 -0.03599 -1.61780 D46 -0.99140 -0.00526 0.00000 0.02914 0.02739 -0.96401 D47 0.76500 0.00767 0.00000 0.05120 0.05196 0.81696 Item Value Threshold Converged? Maximum Force 0.030321 0.000450 NO RMS Force 0.006028 0.000300 NO Maximum Displacement 0.482416 0.001800 NO RMS Displacement 0.122085 0.001200 NO Predicted change in Energy=-4.067939D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.090905 -0.808342 0.470188 2 6 0 1.932463 -1.294976 0.022209 3 6 0 0.858686 -0.484864 -0.285179 4 6 0 0.939684 0.889633 -0.125811 5 6 0 2.195856 1.420087 0.366949 6 6 0 3.245822 0.610543 0.644915 7 1 0 -0.240690 -2.122307 -0.498764 8 1 0 3.925906 -1.474070 0.705661 9 1 0 1.797467 -2.360615 -0.132189 10 6 0 -0.172669 -1.075162 -0.711148 11 6 0 -0.232963 1.907509 -0.376724 12 1 0 2.275915 2.498871 0.491672 13 1 0 4.194714 1.011230 1.001226 14 1 0 -0.624097 2.073728 -1.399608 15 8 0 -2.125254 0.785486 -0.359459 16 8 0 -1.295722 -0.280486 1.777479 17 16 0 -1.928557 -0.416079 0.487559 18 1 0 -0.736829 2.410364 0.465932 19 1 0 -0.519580 -0.769155 -1.669701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333974 0.000000 3 C 2.378659 1.379770 0.000000 4 C 2.804655 2.404171 1.386074 0.000000 5 C 2.403678 2.749507 2.417051 1.449884 0.000000 6 C 1.437972 2.396597 2.786290 2.447486 1.354642 7 H 3.710107 2.382957 1.983801 3.256403 4.385746 8 H 1.093557 2.114946 3.371666 3.898200 3.388797 9 H 2.108410 1.085196 2.103131 3.361540 3.834262 10 C 3.481044 2.240025 1.262377 2.332460 3.605340 11 C 4.375067 3.886403 2.631259 1.572936 2.586463 12 H 3.406219 3.838181 3.393333 2.180928 1.088917 13 H 2.193454 3.375625 3.875851 3.446770 2.136564 14 H 5.060010 4.461583 3.160219 2.338813 3.391180 15 O 5.516966 4.575921 3.243949 3.075594 4.427457 16 O 4.607618 3.812000 2.989616 3.160496 4.131908 17 S 5.034796 3.987040 2.893195 3.210594 4.516286 18 H 5.001163 4.588197 3.390011 2.339546 3.096948 19 H 4.197174 3.025155 1.974168 2.695297 4.039099 6 7 8 9 10 6 C 0.000000 7 H 4.575176 0.000000 8 H 2.193585 4.385359 0.000000 9 H 3.395497 2.084527 2.453203 0.000000 10 C 4.045565 1.070629 4.354859 2.422606 0.000000 11 C 3.850690 4.031671 5.468348 4.732793 3.001967 12 H 2.128376 5.354395 4.307264 4.922674 4.496227 13 H 1.089910 5.633989 2.517208 4.289611 5.134131 14 H 4.614895 4.308739 6.141787 5.209004 3.254731 15 O 5.466976 3.467888 6.546496 5.033621 2.719979 16 O 4.764689 3.112343 5.462494 4.188268 2.843594 17 S 5.277586 2.594791 5.953289 4.248360 2.225855 18 H 4.374117 4.660676 6.073499 5.435315 3.721920 19 H 4.630256 1.811047 5.089361 3.203966 1.064336 11 12 13 14 15 11 C 0.000000 12 H 2.719980 0.000000 13 H 4.722964 2.480828 0.000000 14 H 1.107657 3.488231 5.487608 0.000000 15 O 2.200000 4.799000 6.468726 2.234938 0.000000 16 O 3.249212 4.704755 5.693505 4.010896 2.528027 17 S 3.003513 5.116106 6.308369 3.385581 1.483202 18 H 1.103093 3.014154 5.154050 1.899019 2.291118 19 H 2.986381 4.813141 5.703349 2.857597 2.590720 16 17 18 19 16 O 0.000000 17 S 1.443177 0.000000 18 H 3.045192 3.067485 0.000000 19 H 3.567106 2.600702 3.836335 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.831342 -0.891593 0.161260 2 6 0 1.668317 -1.338162 -0.315642 3 6 0 0.592258 -0.504783 -0.542233 4 6 0 0.675794 0.851022 -0.266523 5 6 0 1.937005 1.337422 0.257810 6 6 0 2.988974 0.507127 0.455366 7 1 0 -0.510322 -2.118003 -0.884731 8 1 0 3.668056 -1.574977 0.330854 9 1 0 1.531062 -2.386673 -0.559433 10 6 0 -0.443553 -1.056511 -1.007301 11 6 0 -0.498436 1.886557 -0.418112 12 1 0 2.019052 2.401567 0.473688 13 1 0 3.941520 0.875900 0.835584 14 1 0 -0.899188 2.139736 -1.419213 15 8 0 -2.391309 0.767032 -0.478890 16 8 0 -1.542219 -0.477971 1.550872 17 16 0 -2.187433 -0.502644 0.260195 18 1 0 -0.993865 2.315358 0.469296 19 1 0 -0.799366 -0.669563 -1.932762 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0204842 0.7291079 0.6380909 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 341.8132950210 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pre_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999704 -0.021732 0.003764 -0.010283 Ang= -2.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103350630985 A.U. after 20 cycles NFock= 19 Conv=0.36D-08 -V/T= 1.0030 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 0.042827065 0.016407349 0.016752901 2 6 0.036734592 -0.048581026 0.014657909 3 6 0.108026676 0.111632552 0.042960292 4 6 -0.034041013 0.106852754 0.000550675 5 6 -0.030528959 0.014898078 -0.001380829 6 6 0.012469181 -0.011991773 0.003514098 7 1 -0.011066739 -0.019592141 -0.007779565 8 1 0.001442602 0.003001244 0.000070841 9 1 0.003051810 -0.009138809 0.000439339 10 6 -0.196289039 -0.091351512 -0.058384361 11 6 0.019307188 -0.080344936 0.005705567 12 1 -0.000490564 0.000622759 0.000301015 13 1 -0.000833872 -0.001818761 -0.001160278 14 1 0.007763390 -0.004467139 0.012684988 15 8 0.027319371 0.025816049 0.000814938 16 8 -0.004309066 0.000427245 0.006805071 17 16 0.020627087 -0.015699204 -0.012626498 18 1 0.018657441 0.003397031 -0.008471609 19 1 -0.020667154 -0.000069760 -0.015454492 ------------------------------------------------------------------- Cartesian Forces: Max 0.196289039 RMS 0.043488055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.240620385 RMS 0.030022662 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 7 9 8 ITU= 0 1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.81907. Iteration 1 RMS(Cart)= 0.08393182 RMS(Int)= 0.01112946 Iteration 2 RMS(Cart)= 0.01833455 RMS(Int)= 0.00014325 Iteration 3 RMS(Cart)= 0.00012968 RMS(Int)= 0.00010416 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010416 Iteration 1 RMS(Cart)= 0.00000760 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52085 0.04682 0.07062 0.00000 0.07062 2.59147 R2 2.71737 -0.00005 -0.01819 0.00000 -0.01818 2.69920 R3 2.06652 -0.00071 -0.00647 0.00000 -0.00647 2.06005 R4 2.60739 0.09065 0.10140 0.00000 0.10138 2.70877 R5 2.05072 0.00853 0.01822 0.00000 0.01822 2.06894 R6 2.61930 0.03887 0.00926 0.00000 0.00936 2.62866 R7 2.38555 0.24062 0.30113 0.00000 0.30119 2.68674 R8 2.73988 -0.01139 -0.04114 0.00000 -0.04114 2.69874 R9 2.97242 -0.08957 -0.24877 0.00000 -0.24870 2.72372 R10 2.55990 0.02210 0.03387 0.00000 0.03389 2.59380 R11 2.05775 0.00062 0.00199 0.00000 0.00199 2.05974 R12 2.05963 -0.00177 -0.00519 0.00000 -0.00519 2.05444 R13 2.02320 0.01832 0.02358 0.00000 0.02358 2.04677 R14 4.20626 -0.02622 0.00000 0.00000 0.00000 4.20626 R15 2.01130 0.02063 0.01913 0.00000 0.01913 2.03044 R16 2.09317 -0.01513 -0.03098 0.00000 -0.03098 2.06218 R17 4.15740 -0.01583 0.00000 0.00000 0.00000 4.15740 R18 2.08454 -0.01345 -0.01624 0.00000 -0.01624 2.06831 R19 2.80285 0.00769 0.13429 0.00000 0.13420 2.93704 R20 2.72721 0.00423 0.02721 0.00000 0.02721 2.75442 A1 2.08785 0.00048 0.00213 0.00000 0.00219 2.09003 A2 2.10985 0.00305 0.00641 0.00000 0.00639 2.11623 A3 2.08549 -0.00354 -0.00854 0.00000 -0.00857 2.07692 A4 2.13703 -0.01014 -0.01411 0.00000 -0.01408 2.12295 A5 2.11068 0.00047 0.00009 0.00000 0.00008 2.11076 A6 2.03538 0.00966 0.01401 0.00000 0.01399 2.04937 A7 2.10731 -0.02452 -0.04564 0.00000 -0.04577 2.06154 A8 2.02243 0.04723 0.04834 0.00000 0.04818 2.07061 A9 2.15345 -0.02270 -0.00270 0.00000 -0.00241 2.15104 A10 2.04037 0.01599 0.05600 0.00000 0.05589 2.09627 A11 2.18929 -0.00239 -0.00245 0.00000 -0.00217 2.18712 A12 2.05259 -0.01358 -0.05378 0.00000 -0.05395 1.99864 A13 2.12073 0.00740 -0.00974 0.00000 -0.00967 2.11106 A14 2.05452 -0.00415 0.00850 0.00000 0.00846 2.06298 A15 2.10779 -0.00326 0.00124 0.00000 0.00120 2.10900 A16 2.07286 0.01078 0.01128 0.00000 0.01136 2.08423 A17 2.09009 -0.00675 -0.00712 0.00000 -0.00717 2.08293 A18 2.12021 -0.00403 -0.00419 0.00000 -0.00423 2.11597 A19 2.02898 0.02008 0.02549 0.00000 0.02549 2.05447 A20 1.90108 -0.02943 -0.05889 0.00000 -0.05885 1.84224 A21 2.02166 0.00476 0.00072 0.00000 0.00072 2.02239 A22 1.70385 0.00568 0.00545 0.00000 0.00537 1.70922 A23 2.02545 -0.01173 -0.00867 0.00000 -0.00860 2.01685 A24 1.71404 0.00283 0.02678 0.00000 0.02674 1.74079 A25 2.10328 0.00367 -0.01982 0.00000 -0.01954 2.08374 A26 1.88594 0.03302 0.09160 0.00000 0.09145 1.97739 A27 2.11025 -0.00607 -0.02083 0.00000 -0.02090 2.08935 A28 1.34904 -0.00950 0.00678 0.00000 0.00654 1.35558 A29 2.06660 0.00386 0.04309 0.00000 0.04320 2.10980 A30 1.40363 -0.00469 -0.03108 0.00000 -0.03137 1.37226 A31 1.87925 0.01531 -0.03712 0.00000 -0.03733 1.84192 A32 1.60775 -0.01363 -0.01643 0.00000 -0.01684 1.59092 A33 1.73478 0.02384 -0.00419 0.00000 -0.00405 1.73074 A34 2.08572 -0.00639 -0.04814 0.00000 -0.04801 2.03770 D1 -0.00072 0.00059 0.00216 0.00000 0.00216 0.00144 D2 3.12480 0.00063 0.00185 0.00000 0.00183 3.12663 D3 -3.14109 0.00050 -0.00084 0.00000 -0.00084 3.14126 D4 -0.01558 0.00055 -0.00116 0.00000 -0.00116 -0.01674 D5 0.01742 -0.00029 0.00124 0.00000 0.00125 0.01867 D6 -3.13085 0.00001 -0.00320 0.00000 -0.00319 -3.13404 D7 -3.12537 -0.00020 0.00418 0.00000 0.00418 -3.12119 D8 0.00954 0.00010 -0.00026 0.00000 -0.00026 0.00928 D9 -0.01059 -0.00001 -0.00365 0.00000 -0.00368 -0.01427 D10 3.13024 0.00078 -0.00105 0.00000 -0.00107 3.12918 D11 -3.13675 0.00001 -0.00324 0.00000 -0.00326 -3.14001 D12 0.00408 0.00081 -0.00064 0.00000 -0.00065 0.00343 D13 0.00512 -0.00058 0.00216 0.00000 0.00219 0.00731 D14 -3.08877 -0.00084 0.00918 0.00000 0.00920 -3.07958 D15 -3.13565 -0.00147 -0.00057 0.00000 -0.00058 -3.13623 D16 0.05364 -0.00173 0.00644 0.00000 0.00644 0.06007 D17 0.33510 0.00061 0.01621 0.00000 0.01616 0.35127 D18 2.23739 -0.00050 -0.00238 0.00000 -0.00227 2.23512 D19 -2.13483 -0.01315 -0.00600 0.00000 -0.00597 -2.14080 D20 -2.80727 0.00143 0.01895 0.00000 0.01890 -2.78837 D21 -0.90498 0.00032 0.00036 0.00000 0.00047 -0.90452 D22 1.00599 -0.01233 -0.00327 0.00000 -0.00324 1.00274 D23 0.01190 0.00073 0.00082 0.00000 0.00081 0.01271 D24 3.13559 0.00008 0.00081 0.00000 0.00081 3.13640 D25 3.10964 0.00120 -0.00439 0.00000 -0.00440 3.10524 D26 -0.04986 0.00055 -0.00440 0.00000 -0.00440 -0.05426 D27 -1.17234 -0.00449 -0.06235 0.00000 -0.06252 -1.23486 D28 0.32197 0.00389 -0.01033 0.00000 -0.01038 0.31159 D29 1.88397 0.01595 -0.00318 0.00000 -0.00311 1.88086 D30 2.01725 -0.00547 -0.05840 0.00000 -0.05850 1.95875 D31 -2.77162 0.00291 -0.00638 0.00000 -0.00636 -2.77798 D32 -1.20963 0.01497 0.00077 0.00000 0.00091 -1.20872 D33 -0.02289 -0.00059 -0.00283 0.00000 -0.00282 -0.02571 D34 3.12550 -0.00089 0.00171 0.00000 0.00172 3.12722 D35 3.13715 0.00008 -0.00288 0.00000 -0.00288 3.13427 D36 0.00236 -0.00022 0.00166 0.00000 0.00165 0.00401 D37 1.47571 -0.01650 -0.03226 0.00000 -0.03217 1.44354 D38 -0.62519 -0.01038 0.02064 0.00000 0.02074 -0.60445 D39 -2.69258 -0.00202 -0.02222 0.00000 -0.02221 -2.71480 D40 1.48970 0.00410 0.03068 0.00000 0.03070 1.52040 D41 -0.63594 -0.01220 -0.02344 0.00000 -0.02346 -0.65940 D42 -2.73684 -0.00608 0.02947 0.00000 0.02945 -2.70739 D43 0.46842 -0.00829 -0.00385 0.00000 -0.00375 0.46467 D44 2.53290 -0.00944 -0.02729 0.00000 -0.02754 2.50536 D45 -1.61780 -0.00029 0.02948 0.00000 0.02939 -1.58841 D46 -0.96401 -0.02457 -0.02244 0.00000 -0.02218 -0.98618 D47 0.81696 -0.00593 -0.04256 0.00000 -0.04268 0.77428 Item Value Threshold Converged? Maximum Force 0.240844 0.000450 NO RMS Force 0.030163 0.000300 NO Maximum Displacement 0.393451 0.001800 NO RMS Displacement 0.099974 0.001200 NO Predicted change in Energy=-8.547314D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.147690 -0.754541 0.492372 2 6 0 1.980239 -1.308989 0.033862 3 6 0 0.843022 -0.501184 -0.296107 4 6 0 0.944176 0.875291 -0.122780 5 6 0 2.158597 1.448854 0.362724 6 6 0 3.245330 0.661595 0.651177 7 1 0 -0.448895 -2.198310 -0.574428 8 1 0 4.008693 -1.374915 0.741767 9 1 0 1.888650 -2.390679 -0.108352 10 6 0 -0.330221 -1.141648 -0.780577 11 6 0 -0.121405 1.822306 -0.335238 12 1 0 2.205350 2.531252 0.482143 13 1 0 4.176316 1.094693 1.008410 14 1 0 -0.458886 2.029503 -1.352109 15 8 0 -2.116187 0.895011 -0.366361 16 8 0 -1.273757 -0.265955 1.760139 17 16 0 -1.990896 -0.391015 0.497367 18 1 0 -0.597349 2.305150 0.523989 19 1 0 -0.679406 -0.815025 -1.742790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371345 0.000000 3 C 2.448955 1.433419 0.000000 4 C 2.808957 2.422611 1.391027 0.000000 5 C 2.418691 2.783103 2.442835 1.428113 0.000000 6 C 1.428354 2.421721 2.832045 2.437208 1.372578 7 H 4.019696 2.657367 2.150989 3.404653 4.580292 8 H 1.090132 2.149443 3.444134 3.898992 3.397087 9 H 2.150116 1.094837 2.167668 3.399824 3.877732 10 C 3.723724 2.455512 1.421762 2.474839 3.769888 11 C 4.244062 3.789215 2.516000 1.441332 2.413509 12 H 3.418267 3.872865 3.414275 2.167648 1.089969 13 H 2.178080 3.398556 3.919111 3.431393 2.147912 14 H 4.915324 4.360708 3.035537 2.193636 3.182613 15 O 5.582728 4.668886 3.272799 3.070105 4.371737 16 O 4.625489 3.828373 2.960445 3.125229 4.083430 17 S 5.151431 4.102124 2.944967 3.256188 4.541095 18 H 4.836117 4.466115 3.259254 2.199797 2.890413 19 H 4.432412 3.236388 2.123482 2.849144 4.196737 6 7 8 9 10 6 C 0.000000 7 H 4.829955 0.000000 8 H 2.176765 4.720216 0.000000 9 H 3.425470 2.391307 2.499812 0.000000 10 C 4.252784 1.083105 4.604142 2.633507 0.000000 11 C 3.695290 4.041017 5.332905 4.673440 3.004489 12 H 2.146101 5.525407 4.310173 4.967333 4.638295 13 H 1.087163 5.894219 2.489611 4.316062 5.339529 14 H 4.427815 4.298755 5.994468 5.157119 3.224811 15 O 5.462209 3.520197 6.625305 5.186622 2.740297 16 O 4.744712 3.140796 5.492828 4.243411 2.848216 17 S 5.343193 2.606306 6.084642 4.406408 2.225855 18 H 4.181343 4.637857 5.899655 5.350782 3.695087 19 H 4.828565 1.825290 5.335239 3.427680 1.074461 11 12 13 14 15 11 C 0.000000 12 H 2.566029 0.000000 13 H 4.561273 2.495068 0.000000 14 H 1.091261 3.273284 5.284980 0.000000 15 O 2.200000 4.698184 6.444025 2.237279 0.000000 16 O 3.174800 4.643472 5.667429 3.952117 2.565060 17 S 3.014468 5.113547 6.364196 3.409769 1.554215 18 H 1.094501 2.812116 4.948509 1.901287 2.255678 19 H 3.041066 4.946688 5.898657 2.879688 2.623570 16 17 18 19 16 O 0.000000 17 S 1.457574 0.000000 18 H 2.931924 3.035126 0.000000 19 H 3.595169 2.630227 3.857527 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.887434 -0.876113 0.199903 2 6 0 1.706656 -1.392945 -0.268322 3 6 0 0.574781 -0.556282 -0.539505 4 6 0 0.695418 0.808316 -0.298100 5 6 0 1.923787 1.342320 0.197336 6 6 0 3.004835 0.528873 0.428874 7 1 0 -0.741891 -2.221972 -0.883895 8 1 0 3.744279 -1.518302 0.404346 9 1 0 1.599671 -2.464857 -0.463842 10 6 0 -0.613228 -1.157625 -1.037931 11 6 0 -0.361401 1.777185 -0.445963 12 1 0 1.985621 2.416617 0.370812 13 1 0 3.946213 0.932416 0.793406 14 1 0 -0.711137 2.039797 -1.445748 15 8 0 -2.367704 0.875815 -0.493723 16 8 0 -1.508643 -0.401620 1.558033 17 16 0 -2.245658 -0.453897 0.301611 18 1 0 -0.818741 2.221113 0.443813 19 1 0 -0.972394 -0.778400 -1.976895 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0058357 0.7146668 0.6283797 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 339.9024298935 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pre_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003808 0.000744 -0.001836 Ang= -0.49 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999799 0.017920 -0.003020 0.008454 Ang= 2.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.446142203073E-01 A.U. after 16 cycles NFock= 15 Conv=0.32D-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 0.000083907 0.004288616 0.000932025 2 6 0.003340307 -0.005649081 0.003599645 3 6 0.003889777 -0.017301171 -0.009771815 4 6 -0.005856333 0.030468272 0.002853862 5 6 0.003374071 0.001433103 0.008565884 6 6 -0.000024001 -0.003551262 -0.000117645 7 1 0.001736121 -0.000986630 -0.006093888 8 1 -0.000242686 0.000366047 -0.000547413 9 1 0.000974558 0.002156983 0.000995567 10 6 -0.031802704 0.006135255 0.024419879 11 6 -0.041363759 -0.033454816 -0.006680215 12 1 0.001232179 0.000019306 0.000983639 13 1 0.000218315 -0.000117696 -0.000726907 14 1 -0.001830111 0.001792334 0.003054454 15 8 0.040037230 -0.004516295 0.022156641 16 8 -0.007173677 0.001662334 0.000146680 17 16 0.029778918 0.006747348 -0.036397279 18 1 0.010032565 0.010813082 -0.004426819 19 1 -0.006404677 -0.000305728 -0.002946298 ------------------------------------------------------------------- Cartesian Forces: Max 0.041363759 RMS 0.013800196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036394373 RMS 0.006846683 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 7 9 8 10 ITU= 0 0 1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00007 0.00301 0.01382 0.01627 0.01672 Eigenvalues --- 0.02062 0.02071 0.02086 0.02126 0.02128 Eigenvalues --- 0.02150 0.04394 0.05208 0.06011 0.07158 Eigenvalues --- 0.07535 0.09398 0.10312 0.10951 0.12969 Eigenvalues --- 0.13848 0.15948 0.15983 0.16007 0.16179 Eigenvalues --- 0.17237 0.18367 0.21988 0.22631 0.24009 Eigenvalues --- 0.24349 0.24947 0.32372 0.32444 0.32541 Eigenvalues --- 0.32811 0.34813 0.34866 0.34947 0.35013 Eigenvalues --- 0.37402 0.39156 0.40182 0.44042 0.44574 Eigenvalues --- 0.45677 0.47306 0.55608 0.898791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.47888454D-02 EMin= 6.60965394D-05 Quartic linear search produced a step of -0.02581. Iteration 1 RMS(Cart)= 0.07012719 RMS(Int)= 0.01678200 Iteration 2 RMS(Cart)= 0.01578562 RMS(Int)= 0.00193933 Iteration 3 RMS(Cart)= 0.00065144 RMS(Int)= 0.00182016 Iteration 4 RMS(Cart)= 0.00000140 RMS(Int)= 0.00182016 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00182016 Iteration 1 RMS(Cart)= 0.00011584 RMS(Int)= 0.00002826 Iteration 2 RMS(Cart)= 0.00001079 RMS(Int)= 0.00002951 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00002978 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00002981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59147 0.00126 0.00040 -0.02350 -0.02298 2.56849 R2 2.69920 -0.00200 -0.00010 0.00605 0.00605 2.70525 R3 2.06005 -0.00053 -0.00004 0.00005 0.00002 2.06007 R4 2.70877 0.00513 0.00058 0.02517 0.02576 2.73453 R5 2.06894 -0.00234 0.00010 -0.01331 -0.01320 2.05574 R6 2.62866 0.02170 0.00005 0.12910 0.12870 2.75736 R7 2.68674 0.00886 0.00172 -0.02799 -0.02639 2.66035 R8 2.69874 0.00676 -0.00023 0.05550 0.05516 2.75390 R9 2.72372 -0.00636 -0.00142 -0.07206 -0.07376 2.64996 R10 2.59380 0.00072 0.00019 -0.02473 -0.02455 2.56925 R11 2.05974 0.00018 0.00001 -0.00016 -0.00015 2.05960 R12 2.05444 -0.00010 -0.00003 0.00112 0.00110 2.05554 R13 2.04677 -0.00039 0.00013 -0.00813 -0.00799 2.03878 R14 4.20626 -0.03321 0.00000 0.00000 0.00000 4.20626 R15 2.03044 0.00463 0.00011 0.02056 0.02067 2.05111 R16 2.06218 -0.00194 -0.00018 -0.01226 -0.01244 2.04974 R17 4.15740 -0.03639 0.00000 0.00000 0.00000 4.15740 R18 2.06831 -0.00307 -0.00009 -0.02555 -0.02564 2.04267 R19 2.93704 -0.02458 0.00077 -0.19920 -0.19871 2.73833 R20 2.75442 -0.00326 0.00016 -0.02096 -0.02081 2.73361 A1 2.09003 0.00393 0.00001 0.02595 0.02585 2.11589 A2 2.11623 -0.00193 0.00004 -0.00719 -0.00711 2.10913 A3 2.07692 -0.00200 -0.00005 -0.01877 -0.01876 2.05815 A4 2.12295 -0.00079 -0.00008 0.00643 0.00617 2.12911 A5 2.11076 -0.00061 0.00000 -0.01015 -0.01005 2.10070 A6 2.04937 0.00139 0.00008 0.00374 0.00390 2.05327 A7 2.06154 -0.00270 -0.00026 -0.02428 -0.02449 2.03705 A8 2.07061 0.00710 0.00028 -0.00539 -0.00456 2.06605 A9 2.15104 -0.00440 -0.00002 0.02956 0.02728 2.17831 A10 2.09627 -0.00270 0.00032 -0.02077 -0.02019 2.07608 A11 2.18712 -0.00334 -0.00002 -0.03626 -0.03823 2.14889 A12 1.99864 0.00602 -0.00030 0.05566 0.05660 2.05524 A13 2.11106 -0.00081 -0.00006 0.00262 0.00206 2.11312 A14 2.06298 0.00192 0.00005 0.00208 0.00228 2.06526 A15 2.10900 -0.00112 0.00001 -0.00501 -0.00483 2.10417 A16 2.08423 0.00305 0.00006 0.00939 0.00920 2.09343 A17 2.08293 -0.00169 -0.00004 -0.01305 -0.01297 2.06996 A18 2.11597 -0.00136 -0.00002 0.00362 0.00373 2.11970 A19 2.05447 0.00167 0.00015 0.03013 0.03003 2.08450 A20 1.84224 -0.00375 -0.00034 0.00138 -0.00170 1.84054 A21 2.02239 0.00218 0.00000 0.02740 0.02744 2.04983 A22 1.70922 0.00446 0.00003 0.03279 0.03354 1.74275 A23 2.01685 -0.00316 -0.00005 -0.04229 -0.04243 1.97442 A24 1.74079 -0.00199 0.00015 -0.06268 -0.06166 1.67913 A25 2.08374 0.00397 -0.00012 0.03742 0.03319 2.11693 A26 1.97739 -0.00301 0.00053 -0.01430 -0.01711 1.96028 A27 2.08935 -0.00105 -0.00012 0.02317 0.01576 2.10512 A28 1.35558 0.00122 0.00004 0.02197 0.02260 1.37817 A29 2.10980 -0.00272 0.00024 -0.05537 -0.06527 2.04453 A30 1.37226 0.00766 -0.00017 0.15568 0.15796 1.53022 A31 1.84192 0.01120 -0.00021 0.10115 0.09869 1.94061 A32 1.59092 0.00186 -0.00008 0.04611 0.04173 1.63265 A33 1.73074 0.01132 -0.00003 0.08888 0.08856 1.81929 A34 2.03770 -0.00267 -0.00028 0.00190 -0.00199 2.03572 D1 0.00144 0.00052 0.00001 0.02248 0.02287 0.02431 D2 3.12663 0.00045 0.00001 0.02392 0.02433 -3.13223 D3 3.14126 0.00053 0.00000 0.01781 0.01787 -3.12406 D4 -0.01674 0.00046 -0.00001 0.01924 0.01932 0.00259 D5 0.01867 0.00007 0.00001 0.00412 0.00406 0.02273 D6 -3.13404 0.00013 -0.00002 0.00098 0.00062 -3.13342 D7 -3.12119 0.00006 0.00002 0.00868 0.00891 -3.11228 D8 0.00928 0.00012 0.00000 0.00553 0.00547 0.01476 D9 -0.01427 -0.00037 -0.00002 -0.01782 -0.01726 -0.03152 D10 3.12918 0.00041 -0.00001 0.04178 0.04176 -3.11225 D11 -3.14001 -0.00029 -0.00002 -0.01908 -0.01855 3.12463 D12 0.00343 0.00050 0.00000 0.04052 0.04047 0.04390 D13 0.00731 -0.00024 0.00001 -0.01199 -0.01238 -0.00507 D14 -3.07958 0.00001 0.00005 0.01866 0.01772 -3.06185 D15 -3.13623 -0.00105 0.00000 -0.07457 -0.07567 3.07129 D16 0.06007 -0.00080 0.00004 -0.04393 -0.04556 0.01451 D17 0.35127 -0.00331 0.00009 -0.09038 -0.09057 0.26070 D18 2.23512 0.00050 -0.00002 -0.03554 -0.03553 2.19959 D19 -2.14080 -0.00318 -0.00003 -0.09748 -0.09860 -2.23940 D20 -2.78837 -0.00249 0.00011 -0.02747 -0.02629 -2.81467 D21 -0.90452 0.00133 0.00000 0.02737 0.02874 -0.87578 D22 1.00274 -0.00235 -0.00002 -0.03456 -0.03433 0.96842 D23 0.01271 0.00071 0.00001 0.03796 0.03824 0.05095 D24 3.13640 0.00036 0.00000 0.01784 0.01807 -3.12872 D25 3.10524 0.00024 -0.00002 0.00797 0.00704 3.11229 D26 -0.05426 -0.00011 -0.00003 -0.01214 -0.01313 -0.06739 D27 -1.23486 0.00049 -0.00035 0.07936 0.07884 -1.15601 D28 0.31159 0.00197 -0.00006 0.11389 0.11050 0.42210 D29 1.88086 0.00922 -0.00002 0.30703 0.30516 2.18602 D30 1.95875 0.00095 -0.00033 0.11044 0.11069 2.06944 D31 -2.77798 0.00243 -0.00004 0.14497 0.14235 -2.63563 D32 -1.20872 0.00968 0.00000 0.33811 0.33701 -0.87171 D33 -0.02571 -0.00065 -0.00002 -0.03375 -0.03426 -0.05997 D34 3.12722 -0.00071 0.00001 -0.03044 -0.03061 3.09661 D35 3.13427 -0.00031 -0.00002 -0.01318 -0.01371 3.12056 D36 0.00401 -0.00037 0.00001 -0.00987 -0.01006 -0.00605 D37 1.44354 -0.00276 -0.00019 -0.09582 -0.09448 1.34905 D38 -0.60445 -0.00160 0.00012 -0.11604 -0.11699 -0.72144 D39 -2.71480 -0.00035 -0.00013 -0.04893 -0.04751 -2.76231 D40 1.52040 0.00081 0.00017 -0.06915 -0.07002 1.45038 D41 -0.65940 -0.00296 -0.00013 -0.09987 -0.09881 -0.75821 D42 -2.70739 -0.00179 0.00017 -0.12009 -0.12132 -2.82871 D43 0.46467 -0.00391 -0.00002 -0.14997 -0.15114 0.31353 D44 2.50536 0.00094 -0.00015 -0.10066 -0.10670 2.39866 D45 -1.58841 -0.00569 0.00017 -0.23448 -0.23250 -1.82091 D46 -0.98618 -0.00749 -0.00013 0.08131 0.08273 -0.90346 D47 0.77428 0.00591 -0.00024 0.20546 0.20483 0.97911 Item Value Threshold Converged? Maximum Force 0.024729 0.000450 NO RMS Force 0.004762 0.000300 NO Maximum Displacement 0.372012 0.001800 NO RMS Displacement 0.079763 0.001200 NO Predicted change in Energy=-2.008535D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.125689 -0.744302 0.489796 2 6 0 1.981094 -1.305501 0.018261 3 6 0 0.832013 -0.507602 -0.351777 4 6 0 0.944091 0.934034 -0.156352 5 6 0 2.178801 1.477260 0.395119 6 6 0 3.238288 0.671229 0.671313 7 1 0 -0.429411 -2.231124 -0.629040 8 1 0 3.986037 -1.362099 0.747737 9 1 0 1.908013 -2.383756 -0.106004 10 6 0 -0.327215 -1.170411 -0.797604 11 6 0 -0.117225 1.822572 -0.381177 12 1 0 2.247059 2.554177 0.548269 13 1 0 4.176859 1.075360 1.044070 14 1 0 -0.515907 1.983499 -1.377008 15 8 0 -2.078704 0.840520 -0.213325 16 8 0 -1.394231 -0.371061 1.820280 17 16 0 -1.974992 -0.418648 0.496271 18 1 0 -0.440152 2.502010 0.395030 19 1 0 -0.759047 -0.844764 -1.738650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359185 0.000000 3 C 2.454632 1.447052 0.000000 4 C 2.827312 2.474143 1.459132 0.000000 5 C 2.416795 2.815114 2.512243 1.457301 0.000000 6 C 1.431558 2.431970 2.868190 2.453047 1.359588 7 H 4.012625 2.662013 2.153740 3.482552 4.647987 8 H 1.090141 2.134276 3.447748 3.917020 3.384140 9 H 2.127327 1.087850 2.176726 3.455346 3.902806 10 C 3.709651 2.451974 1.407795 2.540887 3.835735 11 C 4.226574 3.787788 2.516273 1.402297 2.448186 12 H 3.413997 3.904966 3.490978 2.195240 1.089892 13 H 2.173327 3.397376 3.955016 3.451344 2.138901 14 H 4.918036 4.358820 3.012236 2.173240 3.264685 15 O 5.485594 4.597934 3.210744 3.024778 4.347642 16 O 4.726434 3.938689 3.113301 3.328378 4.267779 17 S 5.111070 4.082355 2.933663 3.282790 4.567133 18 H 4.823147 4.527862 3.351700 2.163030 2.812300 19 H 4.479647 3.287460 2.137421 2.927195 4.309956 6 7 8 9 10 6 C 0.000000 7 H 4.854543 0.000000 8 H 2.167809 4.706049 0.000000 9 H 3.421519 2.400086 2.467963 0.000000 10 C 4.273426 1.078875 4.585735 2.635671 0.000000 11 C 3.700378 4.073248 5.315387 4.676592 3.029101 12 H 2.131470 5.607910 4.289645 4.992615 4.723432 13 H 1.087743 5.911840 2.462810 4.293695 5.359284 14 H 4.473439 4.281353 5.997922 5.154004 3.212236 15 O 5.392741 3.511123 6.523516 5.128488 2.730008 16 O 4.885359 3.223334 5.574926 4.320454 2.937823 17 S 5.328862 2.634429 6.040464 4.393417 2.225855 18 H 4.118132 4.842664 5.886162 5.443862 3.862876 19 H 4.907632 1.806070 5.381968 3.485289 1.085400 11 12 13 14 15 11 C 0.000000 12 H 2.643663 0.000000 13 H 4.585719 2.481299 0.000000 14 H 1.084677 3.415603 5.358021 0.000000 15 O 2.200000 4.714751 6.385003 2.258958 0.000000 16 O 3.359938 4.840870 5.807899 4.066701 2.464139 17 S 3.040441 5.163924 6.354323 3.377634 1.449064 18 H 1.080932 2.692082 4.875795 1.847894 2.411535 19 H 3.060940 5.081287 5.982773 2.861638 2.628364 16 17 18 19 16 O 0.000000 17 S 1.446564 0.000000 18 H 3.346064 3.300944 0.000000 19 H 3.646072 2.579723 3.981857 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.845149 -0.922986 0.228385 2 6 0 1.680741 -1.418028 -0.268076 3 6 0 0.561616 -0.561374 -0.596197 4 6 0 0.726413 0.863810 -0.330192 5 6 0 1.980224 1.333676 0.245054 6 6 0 3.009511 0.476810 0.479212 7 1 0 -0.762083 -2.221855 -0.955668 8 1 0 3.682321 -1.583793 0.453961 9 1 0 1.568223 -2.485451 -0.445176 10 6 0 -0.621133 -1.158567 -1.071961 11 6 0 -0.301677 1.800563 -0.508975 12 1 0 2.087875 2.398516 0.450947 13 1 0 3.962275 0.827483 0.869663 14 1 0 -0.694271 2.024861 -1.494918 15 8 0 -2.297783 0.883805 -0.386029 16 8 0 -1.657980 -0.450783 1.584125 17 16 0 -2.240189 -0.411767 0.260472 18 1 0 -0.599455 2.452257 0.300369 19 1 0 -1.040821 -0.771348 -1.995008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9518188 0.7112018 0.6250097 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 338.9110101343 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pre_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.005435 0.005040 0.008807 Ang= -1.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.308185959282E-01 A.U. after 19 cycles NFock= 18 Conv=0.55D-08 -V/T= 1.0009 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 0.004410087 -0.001026606 0.002144676 2 6 -0.003778849 0.000198402 0.003564368 3 6 0.003698770 0.013713139 -0.005046297 4 6 -0.000802364 -0.013361562 0.001434910 5 6 -0.013393710 -0.004539777 0.003679321 6 6 0.001751239 0.000423679 0.001193439 7 1 0.002218485 -0.002368809 -0.002886821 8 1 0.000991561 -0.000488694 -0.000318382 9 1 -0.000761632 -0.001273697 -0.000620916 10 6 -0.005961779 0.012808399 0.008530496 11 6 -0.010613585 -0.011383631 -0.007286290 12 1 -0.001745946 -0.000173890 -0.000397145 13 1 0.000614002 0.000197867 -0.000550875 14 1 -0.009276816 -0.007018217 0.002156044 15 8 0.016350881 0.034854612 -0.015192514 16 8 -0.001600326 -0.006812206 0.004411224 17 16 0.018573103 -0.024020541 0.003711364 18 1 0.004848602 0.008566942 -0.001603025 19 1 -0.005521724 0.001704590 0.003076421 ------------------------------------------------------------------- Cartesian Forces: Max 0.034854612 RMS 0.008657864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027337837 RMS 0.005309697 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= -1.38D-02 DEPred=-2.01D-02 R= 6.87D-01 TightC=F SS= 1.41D+00 RLast= 7.91D-01 DXNew= 1.2000D+00 2.3727D+00 Trust test= 6.87D-01 RLast= 7.91D-01 DXMaxT set to 1.20D+00 ITU= 1 0 0 1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00015 0.00553 0.01405 0.01593 0.01655 Eigenvalues --- 0.02064 0.02071 0.02088 0.02126 0.02129 Eigenvalues --- 0.02148 0.04425 0.04888 0.05789 0.06978 Eigenvalues --- 0.07512 0.09615 0.09931 0.10891 0.13025 Eigenvalues --- 0.14302 0.15954 0.15996 0.16010 0.16208 Eigenvalues --- 0.18183 0.20454 0.21996 0.22934 0.23968 Eigenvalues --- 0.24722 0.31195 0.32366 0.32454 0.32537 Eigenvalues --- 0.32910 0.34819 0.34876 0.34958 0.35014 Eigenvalues --- 0.37523 0.39410 0.42939 0.44069 0.44583 Eigenvalues --- 0.45732 0.47143 0.55471 0.898991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.85923779D-02 EMin= 1.49155463D-04 Quartic linear search produced a step of 0.07930. Iteration 1 RMS(Cart)= 0.10783498 RMS(Int)= 0.01667936 Iteration 2 RMS(Cart)= 0.02031803 RMS(Int)= 0.00182756 Iteration 3 RMS(Cart)= 0.00047883 RMS(Int)= 0.00176863 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00176863 Iteration 1 RMS(Cart)= 0.00017235 RMS(Int)= 0.00004652 Iteration 2 RMS(Cart)= 0.00001897 RMS(Int)= 0.00004887 Iteration 3 RMS(Cart)= 0.00000226 RMS(Int)= 0.00004945 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00004953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56849 0.00340 -0.00182 -0.00656 -0.00792 2.56057 R2 2.70525 0.00068 0.00048 0.01464 0.01585 2.72110 R3 2.06007 0.00098 0.00000 0.00130 0.00130 2.06137 R4 2.73453 0.00147 0.00204 0.00678 0.00858 2.74311 R5 2.05574 0.00138 -0.00105 0.00072 -0.00032 2.05541 R6 2.75736 -0.01658 0.01021 -0.01238 -0.00387 2.75349 R7 2.66035 -0.00495 -0.00209 -0.03024 -0.03203 2.62832 R8 2.75390 -0.00968 0.00437 0.00034 0.00427 2.75817 R9 2.64996 -0.00214 -0.00585 -0.02441 -0.03159 2.61837 R10 2.56925 0.00349 -0.00195 -0.00656 -0.00822 2.56103 R11 2.05960 -0.00034 -0.00001 -0.00091 -0.00092 2.05868 R12 2.05554 0.00041 0.00009 0.00063 0.00072 2.05625 R13 2.03878 0.00167 -0.00063 0.00236 0.00173 2.04051 R14 4.20626 -0.01541 0.00000 0.00000 0.00000 4.20626 R15 2.05111 0.00004 0.00164 0.00189 0.00353 2.05463 R16 2.04974 0.00039 -0.00099 0.00218 0.00119 2.05094 R17 4.15740 -0.02437 0.00000 0.00000 0.00000 4.15740 R18 2.04267 0.00279 -0.00203 0.00407 0.00204 2.04470 R19 2.73833 0.02734 -0.01576 0.03861 0.02360 2.76193 R20 2.73361 0.00317 -0.00165 -0.00306 -0.00471 2.72890 A1 2.11589 -0.00494 0.00205 -0.00318 -0.00101 2.11488 A2 2.10913 0.00249 -0.00056 0.00708 0.00645 2.11558 A3 2.05815 0.00245 -0.00149 -0.00393 -0.00549 2.05267 A4 2.12911 -0.00051 0.00049 -0.00250 -0.00284 2.12628 A5 2.10070 0.00108 -0.00080 0.00625 0.00587 2.10658 A6 2.05327 -0.00057 0.00031 -0.00380 -0.00309 2.05019 A7 2.03705 0.00344 -0.00194 0.00466 0.00292 2.03996 A8 2.06605 0.00068 -0.00036 0.01730 0.02029 2.08634 A9 2.17831 -0.00413 0.00216 -0.02449 -0.02720 2.15112 A10 2.07608 0.00067 -0.00160 -0.00106 -0.00156 2.07452 A11 2.14889 0.00497 -0.00303 -0.02499 -0.03418 2.11470 A12 2.05524 -0.00555 0.00449 0.02449 0.03367 2.08891 A13 2.11312 0.00306 0.00016 0.00086 -0.00028 2.11284 A14 2.06526 -0.00332 0.00018 -0.01229 -0.01160 2.05366 A15 2.10417 0.00022 -0.00038 0.01072 0.01088 2.11505 A16 2.09343 -0.00173 0.00073 -0.00055 0.00011 2.09354 A17 2.06996 0.00084 -0.00103 -0.00537 -0.00637 2.06359 A18 2.11970 0.00091 0.00030 0.00592 0.00625 2.12595 A19 2.08450 -0.00031 0.00238 0.00170 0.00450 2.08900 A20 1.84054 0.00033 -0.00013 -0.03566 -0.03854 1.80199 A21 2.04983 0.00180 0.00218 0.03191 0.03308 2.08291 A22 1.74275 -0.00138 0.00266 0.00668 0.01134 1.75409 A23 1.97442 -0.00050 -0.00336 -0.00188 -0.00588 1.96853 A24 1.67913 -0.00062 -0.00489 -0.02238 -0.02648 1.65266 A25 2.11693 0.00327 0.00263 0.01547 0.01751 2.13444 A26 1.96028 -0.00063 -0.00136 -0.01840 -0.02783 1.93244 A27 2.10512 -0.00147 0.00125 -0.00411 -0.00274 2.10237 A28 1.37817 -0.00484 0.00179 -0.02776 -0.02413 1.35404 A29 2.04453 -0.00148 -0.00518 -0.01328 -0.01933 2.02520 A30 1.53022 0.00351 0.01253 0.05241 0.06955 1.59977 A31 1.94061 -0.00211 0.00783 0.01869 0.02011 1.96072 A32 1.63265 -0.00447 0.00331 -0.01168 -0.01165 1.62100 A33 1.81929 0.00133 0.00702 0.01112 0.01734 1.83663 A34 2.03572 0.00711 -0.00016 0.04731 0.04698 2.08270 D1 0.02431 0.00000 0.00181 0.01960 0.02188 0.04620 D2 -3.13223 0.00031 0.00193 0.01577 0.01824 -3.11398 D3 -3.12406 0.00010 0.00142 0.01510 0.01663 -3.10743 D4 0.00259 0.00042 0.00153 0.01127 0.01299 0.01557 D5 0.02273 -0.00060 0.00032 0.00001 0.00030 0.02302 D6 -3.13342 0.00026 0.00005 -0.00019 -0.00044 -3.13386 D7 -3.11228 -0.00070 0.00071 0.00434 0.00533 -3.10695 D8 0.01476 0.00016 0.00043 0.00414 0.00459 0.01935 D9 -0.03152 0.00074 -0.00137 -0.01112 -0.01282 -0.04435 D10 -3.11225 0.00103 0.00331 0.03311 0.03770 -3.07455 D11 3.12463 0.00042 -0.00147 -0.00747 -0.00937 3.11526 D12 0.04390 0.00071 0.00321 0.03676 0.04116 0.08506 D13 -0.00507 -0.00126 -0.00098 -0.01542 -0.01655 -0.02162 D14 -3.06185 -0.00229 0.00141 0.00543 0.00678 -3.05507 D15 3.07129 -0.00136 -0.00600 -0.06111 -0.06722 3.00407 D16 0.01451 -0.00239 -0.00361 -0.04026 -0.04389 -0.02938 D17 0.26070 -0.00435 -0.00718 -0.14485 -0.15144 0.10926 D18 2.19959 -0.00602 -0.00282 -0.16094 -0.16220 2.03739 D19 -2.23940 -0.00579 -0.00782 -0.19615 -0.20487 -2.44427 D20 -2.81467 -0.00433 -0.00209 -0.09799 -0.09883 -2.91350 D21 -0.87578 -0.00600 0.00228 -0.11408 -0.10959 -0.98537 D22 0.96842 -0.00578 -0.00272 -0.14929 -0.15225 0.81617 D23 0.05095 0.00101 0.00303 0.03515 0.03876 0.08971 D24 -3.12872 0.00007 0.00143 0.01406 0.01615 -3.11257 D25 3.11229 0.00248 0.00056 0.01308 0.01250 3.12479 D26 -0.06739 0.00154 -0.00104 -0.00802 -0.01010 -0.07749 D27 -1.15601 0.00874 0.00625 0.23375 0.24042 -0.91560 D28 0.42210 0.00371 0.00876 0.19447 0.20018 0.62228 D29 2.18602 0.00698 0.02420 0.24672 0.26840 2.45442 D30 2.06944 0.00745 0.00878 0.25550 0.26558 2.33502 D31 -2.63563 0.00241 0.01129 0.21622 0.22534 -2.41029 D32 -0.87171 0.00568 0.02672 0.26847 0.29356 -0.57815 D33 -0.05997 -0.00007 -0.00272 -0.02752 -0.03075 -0.09071 D34 3.09661 -0.00096 -0.00243 -0.02722 -0.02988 3.06673 D35 3.12056 0.00097 -0.00109 -0.00545 -0.00685 3.11371 D36 -0.00605 0.00009 -0.00080 -0.00515 -0.00598 -0.01203 D37 1.34905 0.00286 -0.00749 0.05640 0.04807 1.39712 D38 -0.72144 -0.00346 -0.00928 0.00804 -0.00141 -0.72285 D39 -2.76231 0.00202 -0.00377 0.04705 0.04284 -2.71947 D40 1.45038 -0.00430 -0.00555 -0.00130 -0.00664 1.44374 D41 -0.75821 0.00107 -0.00784 0.04103 0.03250 -0.72571 D42 -2.82871 -0.00525 -0.00962 -0.00732 -0.01698 -2.84569 D43 0.31353 -0.00332 -0.01199 -0.21792 -0.23067 0.08286 D44 2.39866 -0.00154 -0.00846 -0.21137 -0.21956 2.17911 D45 -1.82091 -0.00319 -0.01844 -0.23361 -0.25315 -2.07407 D46 -0.90346 0.00111 0.00656 0.08771 0.09719 -0.80627 D47 0.97911 0.00179 0.01624 0.10474 0.12167 1.10078 Item Value Threshold Converged? Maximum Force 0.026947 0.000450 NO RMS Force 0.004488 0.000300 NO Maximum Displacement 0.469041 0.001800 NO RMS Displacement 0.123250 0.001200 NO Predicted change in Energy=-1.570331D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.082253 -0.752702 0.535946 2 6 0 1.957043 -1.302898 0.019031 3 6 0 0.835740 -0.488735 -0.413331 4 6 0 0.950600 0.950042 -0.213773 5 6 0 2.152490 1.479226 0.423205 6 6 0 3.194204 0.669372 0.732456 7 1 0 -0.424887 -2.178920 -0.790506 8 1 0 3.931369 -1.371853 0.828460 9 1 0 1.870977 -2.380350 -0.102350 10 6 0 -0.327056 -1.105957 -0.862097 11 6 0 -0.105657 1.800111 -0.499327 12 1 0 2.205932 2.554786 0.587879 13 1 0 4.122325 1.060665 1.144151 14 1 0 -0.612460 1.793136 -1.459013 15 8 0 -2.026898 0.845034 -0.012852 16 8 0 -1.193322 -0.539171 1.905031 17 16 0 -1.853564 -0.459384 0.623214 18 1 0 -0.323748 2.640154 0.146825 19 1 0 -0.854283 -0.691164 -1.717740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354995 0.000000 3 C 2.453085 1.451592 0.000000 4 C 2.829374 2.478480 1.457084 0.000000 5 C 2.420470 2.818114 2.511273 1.459560 0.000000 6 C 1.439946 2.435034 2.866424 2.451098 1.355237 7 H 4.011683 2.663898 2.142001 3.466264 4.636593 8 H 1.090830 2.134922 3.450342 3.919493 3.384862 9 H 2.126934 1.087678 2.178677 3.457024 3.905353 10 C 3.701716 2.456070 1.390845 2.505965 3.805696 11 C 4.213242 3.761927 2.476376 1.385582 2.460337 12 H 3.422004 3.907333 3.484661 2.189453 1.089404 13 H 2.177146 3.397171 3.953230 3.451961 2.138973 14 H 4.910402 4.286302 2.897873 2.169006 3.359498 15 O 5.381205 4.526193 3.183398 2.986117 4.249662 16 O 4.494500 3.750344 3.081305 3.362066 4.179018 17 S 4.945294 3.949339 2.882298 3.248132 4.454961 18 H 4.823248 4.556972 3.383509 2.147201 2.748798 19 H 4.536430 3.360677 2.144444 2.865846 4.281929 6 7 8 9 10 6 C 0.000000 7 H 4.850773 0.000000 8 H 2.172378 4.716924 0.000000 9 H 3.427628 2.405228 2.475619 0.000000 10 C 4.253665 1.079789 4.589430 2.651913 0.000000 11 C 3.699316 4.002422 5.303013 4.641220 2.936981 12 H 2.133628 5.588302 4.295754 4.994414 4.681826 13 H 1.088123 5.908887 2.460339 4.296849 5.340063 14 H 4.533880 4.032284 5.991332 5.042418 2.973635 15 O 5.276955 3.509343 6.412748 5.060094 2.723426 16 O 4.699563 3.247336 5.302341 4.099933 2.954431 17 S 5.173585 2.645095 5.860048 4.253088 2.225855 18 H 4.074669 4.910427 5.887855 5.484921 3.879598 19 H 4.923897 1.804872 5.463418 3.590248 1.087266 11 12 13 14 15 11 C 0.000000 12 H 2.663643 0.000000 13 H 4.596045 2.492869 0.000000 14 H 1.085309 3.565559 5.452629 0.000000 15 O 2.200000 4.604452 6.260838 2.234035 0.000000 16 O 3.526499 4.781463 5.603081 4.134471 2.507818 17 S 3.069299 5.056280 6.188147 3.309056 1.461551 18 H 1.082011 2.569260 4.822552 1.838344 2.479652 19 H 2.872529 5.021651 6.002162 2.509414 2.577125 16 17 18 19 16 O 0.000000 17 S 1.444071 0.000000 18 H 3.735714 3.489186 0.000000 19 H 3.641775 2.555846 3.854315 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.752255 -0.968866 0.197104 2 6 0 1.606946 -1.392501 -0.390106 3 6 0 0.532563 -0.474894 -0.722998 4 6 0 0.716704 0.920132 -0.344727 5 6 0 1.936188 1.304101 0.359362 6 6 0 2.932693 0.410137 0.570249 7 1 0 -0.806366 -2.038675 -1.314626 8 1 0 3.566104 -1.661982 0.414240 9 1 0 1.468681 -2.440681 -0.645539 10 6 0 -0.654393 -0.971520 -1.251153 11 6 0 -0.292589 1.851736 -0.527152 12 1 0 2.041288 2.346675 0.657350 13 1 0 3.874442 0.699433 1.032231 14 1 0 -0.788225 1.990062 -1.482718 15 8 0 -2.264409 0.942463 -0.173394 16 8 0 -1.522579 -0.710308 1.560730 17 16 0 -2.163487 -0.438103 0.295629 18 1 0 -0.475846 2.614801 0.217761 19 1 0 -1.150588 -0.427169 -2.050915 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8672269 0.7417974 0.6541539 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 340.1112626520 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pre_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998965 -0.045023 -0.006347 0.001360 Ang= -5.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.143821367475E-01 A.U. after 18 cycles NFock= 17 Conv=0.41D-08 -V/T= 1.0004 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 0.004307341 -0.000342376 0.002384615 2 6 -0.001996300 -0.001605167 0.001339400 3 6 0.004053462 0.007146668 -0.001399584 4 6 -0.005834759 -0.005455614 0.001988490 5 6 -0.007995994 -0.002153620 0.000494002 6 6 0.001635461 0.000189172 0.001489136 7 1 0.000918190 -0.002572605 -0.002839917 8 1 0.000372030 -0.000329977 -0.000133718 9 1 -0.000517013 -0.001320615 -0.000600500 10 6 -0.001544501 0.003488735 0.001308436 11 6 -0.001111475 -0.002566763 -0.005095618 12 1 -0.001049164 0.000164358 0.000165880 13 1 0.000040550 0.000098943 0.000047397 14 1 -0.007996104 -0.005931179 0.004776780 15 8 0.010880860 0.014975219 -0.004686068 16 8 -0.002945966 -0.005332477 0.000597092 17 16 0.010985082 -0.005045597 0.000072961 18 1 0.001868344 0.005444203 -0.003306117 19 1 -0.004070045 0.001148693 0.003397334 ------------------------------------------------------------------- Cartesian Forces: Max 0.014975219 RMS 0.004305672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014917850 RMS 0.003085148 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= -1.64D-02 DEPred=-1.57D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.63D-01 DXNew= 2.0182D+00 2.5888D+00 Trust test= 1.05D+00 RLast= 8.63D-01 DXMaxT set to 2.02D+00 ITU= 1 1 0 0 1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00100 0.00543 0.01438 0.01581 0.01649 Eigenvalues --- 0.02055 0.02076 0.02090 0.02126 0.02129 Eigenvalues --- 0.02162 0.03450 0.04832 0.05431 0.05729 Eigenvalues --- 0.07804 0.09233 0.09603 0.10718 0.12990 Eigenvalues --- 0.14078 0.15851 0.15966 0.16001 0.16148 Eigenvalues --- 0.16866 0.19019 0.21718 0.22049 0.23233 Eigenvalues --- 0.24553 0.26446 0.32362 0.32422 0.32539 Eigenvalues --- 0.32970 0.34814 0.34901 0.34969 0.35014 Eigenvalues --- 0.37484 0.38834 0.39921 0.43939 0.44657 Eigenvalues --- 0.45654 0.47284 0.54380 0.900541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.22726313D-03 EMin= 1.00448687D-03 Quartic linear search produced a step of 1.17236. Iteration 1 RMS(Cart)= 0.12778134 RMS(Int)= 0.04770638 Iteration 2 RMS(Cart)= 0.06797271 RMS(Int)= 0.00744894 Iteration 3 RMS(Cart)= 0.00368555 RMS(Int)= 0.00667329 Iteration 4 RMS(Cart)= 0.00002495 RMS(Int)= 0.00667327 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.00667327 Iteration 1 RMS(Cart)= 0.00060465 RMS(Int)= 0.00017855 Iteration 2 RMS(Cart)= 0.00007876 RMS(Int)= 0.00018905 Iteration 3 RMS(Cart)= 0.00001118 RMS(Int)= 0.00019214 Iteration 4 RMS(Cart)= 0.00000159 RMS(Int)= 0.00019261 Iteration 5 RMS(Cart)= 0.00000023 RMS(Int)= 0.00019268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56057 0.00389 -0.00928 0.00497 -0.00261 2.55796 R2 2.72110 0.00130 0.01858 0.00407 0.02564 2.74674 R3 2.06137 0.00044 0.00153 -0.00031 0.00122 2.06259 R4 2.74311 0.00270 0.01006 0.00713 0.01599 2.75910 R5 2.05541 0.00142 -0.00038 0.00137 0.00099 2.05641 R6 2.75349 -0.00549 -0.00454 0.01855 0.00705 2.76054 R7 2.62832 -0.00028 -0.03755 0.00654 -0.02978 2.59853 R8 2.75817 -0.00509 0.00501 0.00462 0.00799 2.76616 R9 2.61837 -0.00164 -0.03703 -0.00160 -0.04357 2.57480 R10 2.56103 0.00339 -0.00964 0.00446 -0.00383 2.55720 R11 2.05868 0.00014 -0.00108 0.00181 0.00073 2.05940 R12 2.05625 0.00009 0.00084 -0.00037 0.00047 2.05673 R13 2.04051 0.00228 0.00203 0.00663 0.00865 2.04916 R14 4.20626 -0.00622 0.00000 0.00000 0.00000 4.20626 R15 2.05463 -0.00026 0.00413 0.00024 0.00438 2.05901 R16 2.05094 -0.00045 0.00140 -0.00369 -0.00229 2.04865 R17 4.15740 -0.01492 0.00000 0.00000 0.00000 4.15740 R18 2.04470 0.00188 0.00239 0.00378 0.00617 2.05088 R19 2.76193 0.00935 0.02766 -0.03500 -0.00368 2.75825 R20 2.72890 -0.00052 -0.00552 -0.00738 -0.01290 2.71600 A1 2.11488 -0.00293 -0.00118 -0.00122 -0.00181 2.11307 A2 2.11558 0.00134 0.00757 -0.00060 0.00667 2.12225 A3 2.05267 0.00160 -0.00643 0.00187 -0.00488 2.04778 A4 2.12628 -0.00098 -0.00333 -0.00231 -0.00918 2.11710 A5 2.10658 0.00106 0.00689 0.00324 0.01177 2.11835 A6 2.05019 -0.00007 -0.00362 -0.00051 -0.00247 2.04772 A7 2.03996 0.00280 0.00342 0.00808 0.01324 2.05321 A8 2.08634 0.00114 0.02379 0.00753 0.04574 2.13208 A9 2.15112 -0.00390 -0.03188 -0.01136 -0.06128 2.08984 A10 2.07452 -0.00091 -0.00182 -0.01055 -0.00828 2.06624 A11 2.11470 0.00531 -0.04007 0.01910 -0.04401 2.07070 A12 2.08891 -0.00430 0.03947 -0.00512 0.05263 2.14155 A13 2.11284 0.00236 -0.00033 0.00604 0.00118 2.11402 A14 2.05366 -0.00209 -0.01360 0.00014 -0.01156 2.04211 A15 2.11505 -0.00026 0.01275 -0.00314 0.01157 2.12662 A16 2.09354 -0.00027 0.00013 0.00555 0.00590 2.09943 A17 2.06359 0.00022 -0.00747 -0.00217 -0.00976 2.05383 A18 2.12595 0.00006 0.00733 -0.00329 0.00392 2.12987 A19 2.08900 0.00121 0.00528 0.01511 0.02315 2.11215 A20 1.80199 -0.00263 -0.04519 -0.04083 -0.09512 1.70687 A21 2.08291 0.00092 0.03879 0.01532 0.04654 2.12946 A22 1.75409 0.00074 0.01329 0.03009 0.05166 1.80575 A23 1.96853 -0.00080 -0.00690 -0.00912 -0.01816 1.95037 A24 1.65266 -0.00047 -0.03104 -0.02709 -0.05465 1.59801 A25 2.13444 0.00246 0.02053 0.02695 0.04006 2.17450 A26 1.93244 -0.00339 -0.03263 -0.05063 -0.10665 1.82579 A27 2.10237 0.00024 -0.00321 0.00491 0.00832 2.11069 A28 1.35404 -0.00314 -0.02829 -0.04436 -0.06666 1.28738 A29 2.02520 -0.00182 -0.02266 -0.01758 -0.03942 1.98577 A30 1.59977 0.00228 0.08154 0.02818 0.12666 1.72643 A31 1.96072 0.00101 0.02358 0.02707 0.02578 1.98650 A32 1.62100 -0.00127 -0.01366 0.01035 -0.01260 1.60840 A33 1.83663 0.00134 0.02033 0.02185 0.03653 1.87316 A34 2.08270 0.00478 0.05508 0.03648 0.09021 2.17291 D1 0.04620 -0.00052 0.02566 -0.03789 -0.01050 0.03570 D2 -3.11398 -0.00006 0.02139 -0.01069 0.01296 -3.10102 D3 -3.10743 -0.00037 0.01950 -0.03275 -0.01293 -3.12036 D4 0.01557 0.00010 0.01523 -0.00555 0.01053 0.02611 D5 0.02302 -0.00046 0.00035 -0.01320 -0.01308 0.00994 D6 -3.13386 0.00005 -0.00051 -0.00682 -0.00848 3.14084 D7 -3.10695 -0.00061 0.00624 -0.01814 -0.01083 -3.11778 D8 0.01935 -0.00009 0.00538 -0.01177 -0.00623 0.01312 D9 -0.04435 0.00078 -0.01503 0.04323 0.02717 -0.01718 D10 -3.07455 0.00066 0.04420 0.00311 0.05230 -3.02225 D11 3.11526 0.00032 -0.01098 0.01683 0.00447 3.11973 D12 0.08506 0.00019 0.04825 -0.02328 0.02959 0.11465 D13 -0.02162 -0.00044 -0.01940 -0.00090 -0.02138 -0.04300 D14 -3.05507 -0.00123 0.00795 -0.03713 -0.02838 -3.08345 D15 3.00407 0.00006 -0.07881 0.04221 -0.03856 2.96551 D16 -0.02938 -0.00073 -0.05146 0.00599 -0.04556 -0.07494 D17 0.10926 -0.00228 -0.17755 -0.01244 -0.18801 -0.07875 D18 2.03739 -0.00263 -0.19016 0.00348 -0.18081 1.85657 D19 -2.44427 -0.00451 -0.24018 -0.04931 -0.29330 -2.73757 D20 -2.91350 -0.00288 -0.11586 -0.05664 -0.16754 -3.08104 D21 -0.98537 -0.00323 -0.12848 -0.04072 -0.16035 -1.14572 D22 0.81617 -0.00512 -0.17850 -0.09351 -0.27284 0.54333 D23 0.08971 -0.00022 0.04544 -0.04835 -0.00064 0.08907 D24 -3.11257 0.00002 0.01893 0.00787 0.02870 -3.08387 D25 3.12479 0.00116 0.01466 -0.01112 0.00037 3.12516 D26 -0.07749 0.00140 -0.01185 0.04509 0.02971 -0.04778 D27 -0.91560 0.00868 0.28185 0.12852 0.41148 -0.50412 D28 0.62228 0.00357 0.23468 0.05195 0.27228 0.89456 D29 2.45442 0.00422 0.31466 0.05487 0.36102 2.81543 D30 2.33502 0.00767 0.31135 0.09231 0.40822 2.74324 D31 -2.41029 0.00257 0.26418 0.01574 0.26902 -2.14127 D32 -0.57815 0.00321 0.34416 0.01866 0.35776 -0.22040 D33 -0.09071 0.00063 -0.03605 0.05538 0.01775 -0.07296 D34 3.06673 0.00009 -0.03503 0.04876 0.01307 3.07980 D35 3.11371 0.00044 -0.00803 -0.00295 -0.01220 3.10152 D36 -0.01203 -0.00010 -0.00701 -0.00958 -0.01688 -0.02891 D37 1.39712 0.00118 0.05636 0.00530 0.05785 1.45498 D38 -0.72285 -0.00374 -0.00165 -0.04194 -0.04330 -0.76615 D39 -2.71947 0.00180 0.05022 0.01855 0.06561 -2.65385 D40 1.44374 -0.00312 -0.00779 -0.02870 -0.03554 1.40820 D41 -0.72571 0.00100 0.03810 0.00785 0.04073 -0.68497 D42 -2.84569 -0.00393 -0.01991 -0.03940 -0.06042 -2.90610 D43 0.08286 -0.00279 -0.27043 -0.06958 -0.34065 -0.25779 D44 2.17911 -0.00101 -0.25740 -0.05270 -0.30145 1.87766 D45 -2.07407 -0.00316 -0.29679 -0.07388 -0.37156 -2.44563 D46 -0.80627 0.00027 0.11394 0.02187 0.14854 -0.65773 D47 1.10078 0.00225 0.14264 0.06296 0.21012 1.31091 Item Value Threshold Converged? Maximum Force 0.009021 0.000450 NO RMS Force 0.002642 0.000300 NO Maximum Displacement 0.819453 0.001800 NO RMS Displacement 0.185166 0.001200 NO Predicted change in Energy=-1.727375D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.017097 -0.766136 0.611623 2 6 0 1.927995 -1.308431 0.018289 3 6 0 0.836110 -0.472365 -0.472158 4 6 0 0.949322 0.971393 -0.280517 5 6 0 2.116137 1.488937 0.435981 6 6 0 3.120318 0.668299 0.822444 7 1 0 -0.463003 -2.079489 -1.049121 8 1 0 3.844894 -1.385025 0.962400 9 1 0 1.828778 -2.384674 -0.108373 10 6 0 -0.336605 -1.006942 -0.951559 11 6 0 -0.088200 1.765017 -0.668050 12 1 0 2.150547 2.563415 0.614740 13 1 0 4.020052 1.044805 1.305430 14 1 0 -0.775234 1.530320 -1.473139 15 8 0 -1.858922 0.864401 0.277166 16 8 0 -0.900667 -0.800429 1.974966 17 16 0 -1.635275 -0.487505 0.779935 18 1 0 -0.189896 2.776028 -0.286811 19 1 0 -0.982390 -0.460225 -1.638037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353614 0.000000 3 C 2.453077 1.460054 0.000000 4 C 2.844401 2.498937 1.460815 0.000000 5 C 2.434735 2.834632 2.511950 1.463790 0.000000 6 C 1.453515 2.444537 2.862641 2.453897 1.353211 7 H 4.073581 2.729609 2.145561 3.448666 4.646629 8 H 1.091474 2.138157 3.455964 3.934703 3.394905 9 H 2.133111 1.088203 2.185098 3.473653 3.922214 10 C 3.707943 2.481918 1.375085 2.453103 3.764389 11 C 4.205612 3.739277 2.428704 1.362525 2.480768 12 H 3.440469 3.923834 3.482104 2.186083 1.089789 13 H 2.183299 3.401640 3.949571 3.456877 2.139646 14 H 4.899155 4.194081 2.758467 2.169986 3.465037 15 O 5.152289 4.373667 3.100263 2.865082 4.026955 16 O 4.148343 3.476777 3.018681 3.413066 4.087882 17 S 4.663747 3.735093 2.770508 3.151680 4.254142 18 H 4.861987 4.611004 3.411613 2.134143 2.738032 19 H 4.598962 3.454448 2.160177 2.761141 4.207334 6 7 8 9 10 6 C 0.000000 7 H 4.888076 0.000000 8 H 2.181912 4.804839 0.000000 9 H 3.443130 2.496078 2.492103 0.000000 10 C 4.231293 1.084368 4.614230 2.701480 0.000000 11 C 3.703910 3.881485 5.296260 4.605212 2.797470 12 H 2.138939 5.581723 4.310668 5.010989 4.624572 13 H 1.088372 5.950035 2.460168 4.308347 5.318283 14 H 4.603054 3.648014 5.981360 4.895982 2.627192 15 O 5.012845 3.517687 6.169521 4.929935 2.707239 16 O 4.433259 3.312498 4.887473 3.781534 2.987534 17 S 4.894217 2.693340 5.556176 4.048210 2.225855 18 H 4.078049 4.922576 5.929117 5.544342 3.843732 19 H 4.915257 1.799612 5.560594 3.734440 1.089583 11 12 13 14 15 11 C 0.000000 12 H 2.700921 0.000000 13 H 4.614224 2.505650 0.000000 14 H 1.084097 3.739882 5.563357 0.000000 15 O 2.200000 4.367659 5.970947 2.163654 0.000000 16 O 3.771889 4.740840 5.297796 4.163839 2.563677 17 S 3.092565 4.864961 5.882759 3.144461 1.459605 18 H 1.085278 2.517076 4.822451 1.817081 2.599622 19 H 2.586920 4.902315 5.996128 2.008077 2.488162 16 17 18 19 16 O 0.000000 17 S 1.437243 0.000000 18 H 4.290906 3.725281 0.000000 19 H 3.629905 2.504715 3.595440 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.605544 -1.030762 0.113174 2 6 0 1.495905 -1.326688 -0.603347 3 6 0 0.472340 -0.319485 -0.867188 4 6 0 0.676555 1.016001 -0.311532 5 6 0 1.859457 1.251215 0.517983 6 6 0 2.798768 0.291527 0.684943 7 1 0 -0.917489 -1.631898 -1.841549 8 1 0 3.382983 -1.774554 0.296691 9 1 0 1.328540 -2.325329 -1.001958 10 6 0 -0.722632 -0.631272 -1.471913 11 6 0 -0.297778 1.952223 -0.486573 12 1 0 1.960943 2.239339 0.966259 13 1 0 3.710898 0.468885 1.251614 14 1 0 -0.981483 1.979143 -1.327459 15 8 0 -2.143879 0.965033 0.189715 16 8 0 -1.334117 -1.140495 1.407694 17 16 0 -2.020793 -0.482585 0.330059 18 1 0 -0.340580 2.836862 0.140651 19 1 0 -1.316104 0.116048 -1.997740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7417771 0.8059414 0.7053430 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 342.4809857940 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pre_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996909 -0.077720 -0.011474 0.000408 Ang= -9.01 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) = 0.778388813785E-03 A.U. after 17 cycles NFock= 16 Conv=0.54D-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 0.001511652 0.003554285 0.001332697 2 6 -0.002920769 0.000784778 -0.001062761 3 6 0.007101345 0.001664176 0.001333117 4 6 0.001775199 -0.005037081 0.002861557 5 6 -0.004374165 -0.001386050 -0.001724672 6 6 -0.000318079 -0.002971756 -0.000466503 7 1 0.000516188 -0.000323337 -0.000590753 8 1 -0.000530965 0.000201905 -0.000193631 9 1 -0.000084794 -0.000384268 -0.000686002 10 6 0.001037321 -0.010976997 -0.004522215 11 6 0.000580405 0.013241890 -0.002197912 12 1 0.000083094 -0.000103567 -0.000187535 13 1 -0.000613941 -0.000046522 0.000366973 14 1 -0.002742447 -0.001753857 0.002286360 15 8 0.004215427 0.003831182 0.002320832 16 8 -0.002926928 -0.002131815 -0.000751518 17 16 -0.000994784 0.001534505 0.003362430 18 1 -0.001122886 0.000803748 -0.001686673 19 1 -0.000190873 -0.000501219 0.000206207 ------------------------------------------------------------------- Cartesian Forces: Max 0.013241890 RMS 0.003144789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007107711 RMS 0.002148726 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= -1.36D-02 DEPred=-1.73D-02 R= 7.88D-01 TightC=F SS= 1.41D+00 RLast= 1.24D+00 DXNew= 3.3941D+00 3.7252D+00 Trust test= 7.88D-01 RLast= 1.24D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 0 1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00430 0.00628 0.01492 0.01629 0.01670 Eigenvalues --- 0.01934 0.02074 0.02081 0.02123 0.02130 Eigenvalues --- 0.02160 0.02592 0.04641 0.05048 0.05715 Eigenvalues --- 0.08222 0.08567 0.09526 0.10220 0.12537 Eigenvalues --- 0.13714 0.15772 0.15960 0.16001 0.16128 Eigenvalues --- 0.16532 0.18901 0.21362 0.22022 0.23057 Eigenvalues --- 0.24498 0.26773 0.32358 0.32435 0.32538 Eigenvalues --- 0.32974 0.34818 0.34901 0.34973 0.35014 Eigenvalues --- 0.37501 0.39171 0.39912 0.43987 0.44726 Eigenvalues --- 0.45674 0.47257 0.54013 0.900021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.51129723D-03 EMin= 4.29737968D-03 Quartic linear search produced a step of 0.13376. Iteration 1 RMS(Cart)= 0.07696711 RMS(Int)= 0.01175013 Iteration 2 RMS(Cart)= 0.01321869 RMS(Int)= 0.00180398 Iteration 3 RMS(Cart)= 0.00027834 RMS(Int)= 0.00178074 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00178074 Iteration 1 RMS(Cart)= 0.00006355 RMS(Int)= 0.00000759 Iteration 2 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000778 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55796 0.00071 -0.00035 0.01657 0.01657 2.57453 R2 2.74674 -0.00322 0.00343 -0.01643 -0.01253 2.73421 R3 2.06259 -0.00058 0.00016 0.00058 0.00075 2.06333 R4 2.75910 -0.00305 0.00214 -0.01033 -0.00830 2.75081 R5 2.05641 0.00047 0.00013 0.00558 0.00571 2.06212 R6 2.76054 0.00441 0.00094 -0.02911 -0.02834 2.73220 R7 2.59853 0.00403 -0.00398 0.02611 0.02383 2.62236 R8 2.76616 -0.00477 0.00107 -0.03895 -0.03821 2.72795 R9 2.57480 0.00711 -0.00583 0.03247 0.02518 2.59998 R10 2.55720 -0.00009 -0.00051 0.01378 0.01339 2.57058 R11 2.05940 -0.00013 0.00010 0.00019 0.00029 2.05969 R12 2.05673 -0.00036 0.00006 0.00022 0.00028 2.05700 R13 2.04916 0.00031 0.00116 0.01188 0.01304 2.06219 R14 4.20626 0.00571 0.00000 0.00000 0.00000 4.20626 R15 2.05901 -0.00027 0.00059 0.00209 0.00268 2.06169 R16 2.04865 0.00042 -0.00031 0.00357 0.00326 2.05191 R17 4.15740 -0.00137 0.00000 0.00000 0.00000 4.15740 R18 2.05088 0.00026 0.00083 0.01421 0.01503 2.06591 R19 2.75825 0.00392 -0.00049 0.08422 0.08432 2.84257 R20 2.71600 -0.00166 -0.00173 -0.00113 -0.00286 2.71314 A1 2.11307 -0.00020 -0.00024 -0.01996 -0.02003 2.09303 A2 2.12225 -0.00006 0.00089 0.00594 0.00675 2.12900 A3 2.04778 0.00026 -0.00065 0.01407 0.01332 2.06111 A4 2.11710 -0.00056 -0.00123 0.00675 0.00506 2.12216 A5 2.11835 0.00062 0.00157 -0.00025 0.00148 2.11983 A6 2.04772 -0.00005 -0.00033 -0.00655 -0.00672 2.04100 A7 2.05321 0.00077 0.00177 0.01013 0.01129 2.06450 A8 2.13208 -0.00097 0.00612 -0.03452 -0.02671 2.10538 A9 2.08984 0.00017 -0.00820 0.02455 0.01523 2.10507 A10 2.06624 -0.00180 -0.00111 -0.01101 -0.01124 2.05501 A11 2.07070 0.00683 -0.00589 0.08595 0.07590 2.14660 A12 2.14155 -0.00506 0.00704 -0.07274 -0.06271 2.07884 A13 2.11402 0.00112 0.00016 0.02069 0.01988 2.13389 A14 2.04211 -0.00056 -0.00155 -0.01306 -0.01434 2.02777 A15 2.12662 -0.00055 0.00155 -0.00691 -0.00509 2.12152 A16 2.09943 0.00071 0.00079 -0.00408 -0.00338 2.09605 A17 2.05383 -0.00020 -0.00131 0.00640 0.00511 2.05894 A18 2.12987 -0.00051 0.00052 -0.00222 -0.00168 2.12820 A19 2.11215 0.00300 0.00310 -0.00661 -0.00380 2.10835 A20 1.70687 -0.00407 -0.01272 0.03881 0.02357 1.73044 A21 2.12946 -0.00225 0.00623 0.01189 0.01798 2.14744 A22 1.80575 0.00272 0.00691 0.01078 0.01965 1.82541 A23 1.95037 -0.00042 -0.00243 -0.01693 -0.01947 1.93090 A24 1.59801 0.00063 -0.00731 -0.02654 -0.03354 1.56447 A25 2.17450 -0.00107 0.00536 0.01877 0.01943 2.19393 A26 1.82579 -0.00610 -0.01427 -0.04443 -0.06104 1.76475 A27 2.11069 0.00270 0.00111 -0.00049 0.00373 2.11442 A28 1.28738 0.00055 -0.00892 -0.04630 -0.05242 1.23496 A29 1.98577 -0.00108 -0.00527 -0.01471 -0.01892 1.96685 A30 1.72643 0.00212 0.01694 0.07223 0.09070 1.81714 A31 1.98650 0.00310 0.00345 0.04571 0.04543 2.03193 A32 1.60840 0.00337 -0.00169 0.05251 0.04386 1.65225 A33 1.87316 -0.00006 0.00489 0.00836 0.00653 1.87969 A34 2.17291 -0.00088 0.01207 0.07825 0.08971 2.26261 D1 0.03570 -0.00027 -0.00140 -0.01953 -0.02030 0.01540 D2 -3.10102 -0.00025 0.00173 -0.00528 -0.00331 -3.10433 D3 -3.12036 -0.00024 -0.00173 -0.01542 -0.01661 -3.13697 D4 0.02611 -0.00022 0.00141 -0.00118 0.00038 0.02649 D5 0.00994 -0.00011 -0.00175 -0.01874 -0.01995 -0.01001 D6 3.14084 -0.00022 -0.00113 -0.00811 -0.00919 3.13165 D7 -3.11778 -0.00014 -0.00145 -0.02262 -0.02347 -3.14125 D8 0.01312 -0.00025 -0.00083 -0.01200 -0.01271 0.00041 D9 -0.01718 0.00019 0.00363 0.03298 0.03617 0.01899 D10 -3.02225 0.00036 0.00700 0.02951 0.03639 -2.98586 D11 3.11973 0.00017 0.00060 0.01930 0.01993 3.13966 D12 0.11465 0.00034 0.00396 0.01583 0.02016 0.13481 D13 -0.04300 0.00022 -0.00286 -0.01124 -0.01382 -0.05682 D14 -3.08345 0.00086 -0.00380 -0.03046 -0.03472 -3.11817 D15 2.96551 -0.00004 -0.00516 -0.01264 -0.01746 2.94805 D16 -0.07494 0.00060 -0.00609 -0.03186 -0.03836 -0.11329 D17 -0.07875 0.00004 -0.02515 0.03015 0.00584 -0.07291 D18 1.85657 0.00167 -0.02419 0.06788 0.04519 1.90176 D19 -2.73757 -0.00068 -0.03923 0.06366 0.02417 -2.71340 D20 -3.08104 0.00017 -0.02241 0.02783 0.00647 -3.07457 D21 -1.14572 0.00180 -0.02145 0.06556 0.04582 -1.09990 D22 0.54333 -0.00056 -0.03650 0.06135 0.02480 0.56813 D23 0.08907 -0.00054 -0.00009 -0.02459 -0.02466 0.06441 D24 -3.08387 -0.00016 0.00384 0.00108 0.00526 -3.07861 D25 3.12516 -0.00047 0.00005 0.00538 0.00381 3.12897 D26 -0.04778 -0.00009 0.00397 0.03105 0.03374 -0.01405 D27 -0.50412 0.00344 0.05504 0.07859 0.13451 -0.36960 D28 0.89456 -0.00004 0.03642 -0.00441 0.03072 0.92528 D29 2.81543 -0.00048 0.04829 0.05429 0.10209 2.91753 D30 2.74324 0.00387 0.05461 0.05416 0.11004 2.85328 D31 -2.14127 0.00039 0.03599 -0.02885 0.00625 -2.13502 D32 -0.22040 -0.00005 0.04785 0.02986 0.07762 -0.14277 D33 -0.07296 0.00037 0.00237 0.03971 0.04189 -0.03107 D34 3.07980 0.00049 0.00175 0.02856 0.03065 3.11045 D35 3.10152 -0.00003 -0.00163 0.01286 0.01051 3.11203 D36 -0.02891 0.00009 -0.00226 0.00170 -0.00073 -0.02964 D37 1.45498 -0.00398 0.00774 -0.15025 -0.14253 1.31245 D38 -0.76615 -0.00443 -0.00579 -0.25965 -0.26467 -1.03082 D39 -2.65385 -0.00141 0.00878 -0.13887 -0.13004 -2.78389 D40 1.40820 -0.00185 -0.00475 -0.24827 -0.25218 1.15602 D41 -0.68497 -0.00131 0.00545 -0.16222 -0.15721 -0.84218 D42 -2.90610 -0.00176 -0.00808 -0.27162 -0.27935 3.09773 D43 -0.25779 0.00045 -0.04557 -0.03980 -0.08414 -0.34193 D44 1.87766 0.00050 -0.04032 -0.01787 -0.05276 1.82490 D45 -2.44563 -0.00113 -0.04970 -0.05362 -0.10178 -2.54741 D46 -0.65773 0.00037 0.01987 0.08457 0.11002 -0.54771 D47 1.31091 0.00257 0.02811 0.16086 0.19436 1.50527 Item Value Threshold Converged? Maximum Force 0.006939 0.000450 NO RMS Force 0.002078 0.000300 NO Maximum Displacement 0.438060 0.001800 NO RMS Displacement 0.086255 0.001200 NO Predicted change in Energy=-5.060361D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.041488 -0.754261 0.609583 2 6 0 1.950244 -1.297459 0.001131 3 6 0 0.848580 -0.470241 -0.468978 4 6 0 0.945414 0.962060 -0.297146 5 6 0 2.100742 1.479012 0.397023 6 6 0 3.114522 0.675659 0.818065 7 1 0 -0.426953 -2.134712 -0.988498 8 1 0 3.873275 -1.368216 0.960819 9 1 0 1.853391 -2.375450 -0.137884 10 6 0 -0.329879 -1.050131 -0.916930 11 6 0 -0.049414 1.831584 -0.680825 12 1 0 2.118407 2.555638 0.565952 13 1 0 3.996564 1.074600 1.315782 14 1 0 -0.825762 1.623832 -1.410986 15 8 0 -1.791734 0.960210 0.341441 16 8 0 -1.117195 -1.032241 1.970738 17 16 0 -1.668391 -0.477355 0.766740 18 1 0 -0.044314 2.875456 -0.356070 19 1 0 -1.007926 -0.556591 -1.614747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362384 0.000000 3 C 2.460245 1.455664 0.000000 4 C 2.856823 2.490799 1.445818 0.000000 5 C 2.432630 2.808589 2.473349 1.443569 0.000000 6 C 1.446883 2.432308 2.846763 2.455758 1.360294 7 H 4.060738 2.707660 2.160405 3.457074 4.622544 8 H 1.091869 2.150362 3.464024 3.947788 3.400948 9 H 2.144420 1.091224 2.179241 3.462479 3.899255 10 C 3.712667 2.470418 1.387695 2.461589 3.745792 11 C 4.231479 3.775527 2.479853 1.375850 2.430892 12 H 3.436482 3.897904 3.440855 2.158781 1.089941 13 H 2.180738 3.397411 3.934680 3.453073 2.145182 14 H 4.969270 4.270156 2.841820 2.194459 3.443007 15 O 5.135303 4.383524 3.110342 2.810654 3.927291 16 O 4.384593 3.654979 3.183132 3.657170 4.374710 17 S 4.720628 3.788568 2.803960 3.167924 4.262678 18 H 4.861018 4.638866 3.464635 2.155021 2.668047 19 H 4.624334 3.451191 2.183313 2.803197 4.225484 6 7 8 9 10 6 C 0.000000 7 H 4.868665 0.000000 8 H 2.184837 4.783233 0.000000 9 H 3.437086 2.445704 2.510299 0.000000 10 C 4.225217 1.091266 4.614501 2.670215 0.000000 11 C 3.686912 3.996086 5.321767 4.649149 2.904942 12 H 2.142458 5.558287 4.316493 4.988111 4.603760 13 H 1.088519 5.931011 2.471548 4.313837 5.312023 14 H 4.625315 3.803183 6.054648 4.979248 2.764068 15 O 4.937559 3.634544 6.156097 4.964204 2.786034 16 O 4.706698 3.232485 5.102706 3.882638 2.993128 17 S 4.920196 2.714565 5.616170 4.101714 2.225855 18 H 4.024418 5.064401 5.923720 5.587567 3.975719 19 H 4.942832 1.794487 5.578387 3.698176 1.090999 11 12 13 14 15 11 C 0.000000 12 H 2.603489 0.000000 13 H 4.574866 2.506630 0.000000 14 H 1.085823 3.666698 5.567023 0.000000 15 O 2.200000 4.229065 5.870845 2.108198 0.000000 16 O 4.046287 5.031443 5.569405 4.309956 2.660728 17 S 3.169815 4.855841 5.899298 3.141258 1.504222 18 H 1.093234 2.372714 4.729362 1.813855 2.684802 19 H 2.737578 4.920912 6.024426 2.197486 2.596481 16 17 18 19 16 O 0.000000 17 S 1.435732 0.000000 18 H 4.672815 3.890972 0.000000 19 H 3.618548 2.472645 3.780444 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.612217 -1.089248 0.156938 2 6 0 1.506552 -1.345631 -0.596629 3 6 0 0.505031 -0.321176 -0.854317 4 6 0 0.719811 0.999901 -0.307493 5 6 0 1.882972 1.202432 0.523128 6 6 0 2.801414 0.222273 0.737960 7 1 0 -0.887029 -1.659638 -1.822840 8 1 0 3.369502 -1.851574 0.350733 9 1 0 1.321496 -2.335046 -1.018036 10 6 0 -0.698059 -0.646279 -1.464710 11 6 0 -0.175660 2.031990 -0.468387 12 1 0 1.987732 2.190416 0.971331 13 1 0 3.691301 0.389431 1.342141 14 1 0 -0.932786 2.098931 -1.243817 15 8 0 -2.033369 1.097370 0.249531 16 8 0 -1.613138 -1.307623 1.307305 17 16 0 -2.057084 -0.406322 0.281687 18 1 0 -0.093483 2.948995 0.121112 19 1 0 -1.296997 0.076088 -2.021251 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6870710 0.7962956 0.6807251 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 340.2865648435 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pre_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999742 -0.011135 0.011512 0.016113 Ang= -2.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.851400112083E-04 A.U. after 17 cycles NFock= 16 Conv=0.97D-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 -0.006307750 -0.000941516 -0.003295159 2 6 0.004345779 0.000222519 0.004394230 3 6 -0.009794115 -0.008308849 -0.003181288 4 6 -0.011562496 0.007919646 -0.006553376 5 6 0.013035798 0.001673140 0.009294536 6 6 -0.002443026 0.002468502 -0.002141306 7 1 0.001332995 0.003109438 0.000884978 8 1 -0.001438375 0.000554528 -0.000773519 9 1 0.001012985 0.001045165 -0.000233758 10 6 0.002504647 -0.003677443 -0.001269452 11 6 -0.001321854 -0.001463704 0.000695456 12 1 0.002540659 0.001089149 0.000796686 13 1 -0.000866658 0.000122092 0.000071611 14 1 0.001275245 -0.002039336 0.000857596 15 8 0.012665390 -0.030822904 0.013637220 16 8 -0.001314056 0.005005553 -0.004750048 17 16 -0.005336576 0.027841591 -0.008835427 18 1 -0.001236473 -0.004487462 -0.000565669 19 1 0.002907881 0.000689890 0.000966688 ------------------------------------------------------------------- Cartesian Forces: Max 0.030822904 RMS 0.007372357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034503436 RMS 0.004429387 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= -6.93D-04 DEPred=-5.06D-03 R= 1.37D-01 Trust test= 1.37D-01 RLast= 6.81D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 0 0 1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00364 0.01103 0.01481 0.01630 0.01685 Eigenvalues --- 0.02052 0.02074 0.02118 0.02123 0.02129 Eigenvalues --- 0.02182 0.03295 0.04593 0.04977 0.05649 Eigenvalues --- 0.07851 0.07990 0.09531 0.09993 0.12819 Eigenvalues --- 0.14112 0.15949 0.15983 0.16002 0.16317 Eigenvalues --- 0.17448 0.19148 0.21991 0.22367 0.22853 Eigenvalues --- 0.24608 0.31736 0.32404 0.32499 0.32692 Eigenvalues --- 0.34189 0.34848 0.34898 0.35009 0.35273 Eigenvalues --- 0.37600 0.39534 0.40425 0.44062 0.45444 Eigenvalues --- 0.46943 0.48190 0.53943 0.901461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.03223575D-03 EMin= 3.63944446D-03 Quartic linear search produced a step of -0.45033. Iteration 1 RMS(Cart)= 0.05630998 RMS(Int)= 0.00256756 Iteration 2 RMS(Cart)= 0.00298489 RMS(Int)= 0.00075868 Iteration 3 RMS(Cart)= 0.00001106 RMS(Int)= 0.00075864 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00075864 Iteration 1 RMS(Cart)= 0.00009470 RMS(Int)= 0.00002598 Iteration 2 RMS(Cart)= 0.00001158 RMS(Int)= 0.00002746 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00002787 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00002794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57453 -0.00633 -0.00746 -0.01529 -0.02295 2.55158 R2 2.73421 0.00016 0.00564 -0.00641 -0.00104 2.73317 R3 2.06333 -0.00166 -0.00034 -0.00378 -0.00411 2.05922 R4 2.75081 -0.00057 0.00374 -0.00595 -0.00214 2.74866 R5 2.06212 -0.00109 -0.00257 -0.00216 -0.00473 2.05738 R6 2.73220 0.00632 0.01276 0.03781 0.05053 2.78273 R7 2.62236 -0.00706 -0.01073 -0.00459 -0.01591 2.60645 R8 2.72795 0.01373 0.01721 0.01427 0.03167 2.75962 R9 2.59998 -0.00790 -0.01134 -0.00844 -0.01945 2.58053 R10 2.57058 -0.00631 -0.00603 -0.01692 -0.02303 2.54755 R11 2.05969 0.00124 -0.00013 0.00091 0.00078 2.06047 R12 2.05700 -0.00062 -0.00013 -0.00158 -0.00170 2.05530 R13 2.06219 -0.00327 -0.00587 -0.00652 -0.01239 2.04980 R14 4.20626 -0.00009 0.00000 0.00000 0.00000 4.20626 R15 2.06169 -0.00211 -0.00121 -0.00196 -0.00316 2.05853 R16 2.05191 -0.00110 -0.00147 -0.00154 -0.00301 2.04890 R17 4.15740 -0.00446 0.00000 0.00000 0.00000 4.15740 R18 2.06591 -0.00446 -0.00677 -0.01037 -0.01714 2.04878 R19 2.84257 -0.03450 -0.03797 -0.06835 -0.10640 2.73617 R20 2.71314 -0.00642 0.00129 -0.01217 -0.01089 2.70225 A1 2.09303 0.00453 0.00902 0.01024 0.01904 2.11207 A2 2.12900 -0.00275 -0.00304 -0.00378 -0.00673 2.12227 A3 2.06111 -0.00178 -0.00600 -0.00656 -0.01247 2.04863 A4 2.12216 0.00050 -0.00228 0.00373 0.00155 2.12371 A5 2.11983 -0.00091 -0.00067 -0.00165 -0.00243 2.11740 A6 2.04100 0.00043 0.00303 -0.00184 0.00108 2.04208 A7 2.06450 -0.00207 -0.00509 -0.01024 -0.01498 2.04952 A8 2.10538 0.00030 0.01203 -0.02066 -0.00933 2.09604 A9 2.10507 0.00175 -0.00686 0.02416 0.01629 2.12136 A10 2.05501 -0.00070 0.00506 -0.00568 -0.00164 2.05337 A11 2.14660 -0.00400 -0.03418 0.00502 -0.02956 2.11704 A12 2.07884 0.00462 0.02824 -0.00479 0.02140 2.10024 A13 2.13389 -0.00305 -0.00895 -0.00080 -0.00938 2.12451 A14 2.02777 0.00412 0.00646 0.00558 0.01178 2.03954 A15 2.12152 -0.00107 0.00229 -0.00479 -0.00274 2.11879 A16 2.09605 0.00080 0.00152 0.00153 0.00285 2.09889 A17 2.05894 0.00004 -0.00230 -0.00209 -0.00445 2.05449 A18 2.12820 -0.00084 0.00076 0.00056 0.00126 2.12946 A19 2.10835 0.00017 0.00171 0.02329 0.02523 2.13357 A20 1.73044 -0.00371 -0.01061 -0.01903 -0.02984 1.70060 A21 2.14744 -0.00108 -0.00810 -0.01742 -0.02581 2.12163 A22 1.82541 0.00254 -0.00885 0.01283 0.00434 1.82974 A23 1.93090 0.00107 0.00877 0.00162 0.01029 1.94118 A24 1.56447 0.00121 0.01510 -0.01199 0.00262 1.56709 A25 2.19393 -0.00068 -0.00875 -0.02331 -0.03032 2.16361 A26 1.76475 -0.00352 0.02749 -0.05719 -0.03089 1.73386 A27 2.11442 0.00021 -0.00168 0.03088 0.02802 2.14244 A28 1.23496 0.00179 0.02361 -0.01313 0.00906 1.24402 A29 1.96685 0.00076 0.00852 -0.00342 0.00463 1.97148 A30 1.81714 0.00008 -0.04085 0.03631 -0.00296 1.81418 A31 2.03193 0.00680 -0.02046 0.04644 0.02416 2.05610 A32 1.65225 0.00118 -0.01975 0.05511 0.03636 1.68862 A33 1.87969 0.00011 -0.00294 -0.00527 -0.00497 1.87472 A34 2.26261 -0.00288 -0.04040 -0.02017 -0.05981 2.20281 D1 0.01540 0.00029 0.00914 0.01678 0.02618 0.04158 D2 -3.10433 -0.00052 0.00149 0.00316 0.00481 -3.09953 D3 -3.13697 0.00042 0.00748 0.00630 0.01390 -3.12307 D4 0.02649 -0.00040 -0.00017 -0.00732 -0.00748 0.01901 D5 -0.01001 0.00027 0.00899 0.00197 0.01102 0.00101 D6 3.13165 -0.00022 0.00414 -0.02051 -0.01651 3.11514 D7 -3.14125 0.00016 0.01057 0.01204 0.02278 -3.11847 D8 0.00041 -0.00033 0.00572 -0.01045 -0.00475 -0.00434 D9 0.01899 -0.00055 -0.01629 -0.01278 -0.02885 -0.00987 D10 -2.98586 -0.00057 -0.01639 0.04084 0.02418 -2.96168 D11 3.13966 0.00021 -0.00898 0.00025 -0.00840 3.13126 D12 0.13481 0.00020 -0.00908 0.05387 0.04463 0.17944 D13 -0.05682 0.00045 0.00622 -0.00881 -0.00285 -0.05967 D14 -3.11817 0.00137 0.01563 0.07113 0.08590 -3.03227 D15 2.94805 0.00035 0.00786 -0.06606 -0.05883 2.88922 D16 -0.11329 0.00127 0.01727 0.01388 0.02992 -0.08337 D17 -0.07291 0.00080 -0.00263 -0.06867 -0.07138 -0.14429 D18 1.90176 0.00137 -0.02035 -0.05638 -0.07715 1.82461 D19 -2.71340 0.00010 -0.01088 -0.08760 -0.09851 -2.81191 D20 -3.07457 0.00109 -0.00291 -0.01099 -0.01356 -3.08813 D21 -1.09990 0.00165 -0.02063 0.00129 -0.01934 -1.11923 D22 0.56813 0.00039 -0.01117 -0.02992 -0.04070 0.52743 D23 0.06441 0.00003 0.01111 0.02807 0.03942 0.10383 D24 -3.07861 -0.00004 -0.00237 0.01528 0.01318 -3.06543 D25 3.12897 -0.00125 -0.00172 -0.04820 -0.05084 3.07813 D26 -0.01405 -0.00132 -0.01519 -0.06098 -0.07708 -0.09113 D27 -0.36960 0.00059 -0.06058 0.10358 0.04237 -0.32723 D28 0.92528 0.00037 -0.01383 0.04785 0.03304 0.95832 D29 2.91753 -0.00207 -0.04598 0.06590 0.01900 2.93653 D30 2.85328 0.00177 -0.04956 0.18459 0.13457 2.98785 D31 -2.13502 0.00154 -0.00281 0.12887 0.12524 -2.00979 D32 -0.14277 -0.00090 -0.03496 0.14692 0.11119 -0.03158 D33 -0.03107 -0.00042 -0.01887 -0.02518 -0.04432 -0.07539 D34 3.11045 0.00009 -0.01380 -0.00179 -0.01558 3.09487 D35 3.11203 -0.00035 -0.00473 -0.01172 -0.01691 3.09512 D36 -0.02964 0.00016 0.00033 0.01167 0.01184 -0.01780 D37 1.31245 -0.00128 0.06418 -0.12222 -0.05782 1.25463 D38 -1.03082 0.00132 0.11919 -0.12608 -0.00695 -1.03777 D39 -2.78389 -0.00173 0.05856 -0.09991 -0.04132 -2.82521 D40 1.15602 0.00087 0.11357 -0.10377 0.00955 1.16557 D41 -0.84218 -0.00005 0.07080 -0.10034 -0.02947 -0.87165 D42 3.09773 0.00255 0.12580 -0.10420 0.02140 3.11913 D43 -0.34193 -0.00326 0.03789 -0.16532 -0.12869 -0.47062 D44 1.82490 -0.00296 0.02376 -0.17351 -0.15181 1.67309 D45 -2.54741 -0.00192 0.04584 -0.18926 -0.14477 -2.69218 D46 -0.54771 0.00024 -0.04954 0.14022 0.09001 -0.45771 D47 1.50527 0.00004 -0.08753 0.17611 0.08601 1.59127 Item Value Threshold Converged? Maximum Force 0.034640 0.000450 NO RMS Force 0.004450 0.000300 NO Maximum Displacement 0.233029 0.001800 NO RMS Displacement 0.057437 0.001200 NO Predicted change in Energy=-4.718314D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.988557 -0.750512 0.626698 2 6 0 1.917314 -1.292132 0.008448 3 6 0 0.844880 -0.466731 -0.524707 4 6 0 0.962354 0.991228 -0.354476 5 6 0 2.105281 1.495276 0.401976 6 6 0 3.088468 0.678030 0.829574 7 1 0 -0.442202 -2.126019 -1.040094 8 1 0 3.799404 -1.369078 1.010538 9 1 0 1.818579 -2.369600 -0.112471 10 6 0 -0.327505 -1.050586 -0.957168 11 6 0 -0.054039 1.831107 -0.709856 12 1 0 2.140953 2.569913 0.582956 13 1 0 3.962665 1.054222 1.356045 14 1 0 -0.858516 1.557503 -1.383292 15 8 0 -1.684526 0.935673 0.464754 16 8 0 -0.999465 -1.042158 1.950187 17 16 0 -1.594165 -0.474589 0.780138 18 1 0 -0.074758 2.878246 -0.429701 19 1 0 -1.012220 -0.528402 -1.624341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350240 0.000000 3 C 2.449820 1.454529 0.000000 4 C 2.846377 2.501478 1.472557 0.000000 5 C 2.423683 2.821318 2.509347 1.460330 0.000000 6 C 1.446331 2.434623 2.859763 2.453656 1.348106 7 H 4.054668 2.713324 2.162278 3.487132 4.656503 8 H 1.089693 2.133628 3.449699 3.934865 3.383035 9 H 2.129946 1.088719 2.176911 3.476615 3.909491 10 C 3.687132 2.455599 1.379273 2.489173 3.774537 11 C 4.208150 3.762554 2.474347 1.365557 2.451860 12 H 3.427180 3.910941 3.482517 2.181770 1.090353 13 H 2.176671 3.391881 3.946025 3.454232 2.134164 14 H 4.915991 4.214569 2.781411 2.166726 3.460513 15 O 4.970629 4.259645 3.056740 2.771317 3.831414 16 O 4.212007 3.512895 3.139717 3.646212 4.298252 17 S 4.593584 3.687053 2.766156 3.157809 4.208238 18 H 4.864953 4.642453 3.470393 2.154553 2.712354 19 H 4.595947 3.439687 2.159124 2.796565 4.233207 6 7 8 9 10 6 C 0.000000 7 H 4.880983 0.000000 8 H 2.174587 4.771717 0.000000 9 H 3.433383 2.455799 2.487140 0.000000 10 C 4.224859 1.084707 4.583087 2.656875 0.000000 11 C 3.684397 3.989810 5.296222 4.637835 2.905186 12 H 2.130217 5.599890 4.295222 4.998633 4.644704 13 H 1.087618 5.937868 2.453245 4.298396 5.309118 14 H 4.609657 3.722827 5.999294 4.919752 2.695493 15 O 4.793845 3.630688 5.973545 4.850748 2.794386 16 O 4.574496 3.229099 4.900914 3.736045 2.984009 17 S 4.822657 2.714312 5.472091 4.004327 2.225855 18 H 4.053730 5.054727 5.926482 5.587956 3.972130 19 H 4.928775 1.794058 5.549869 3.699889 1.089326 11 12 13 14 15 11 C 0.000000 12 H 2.652393 0.000000 13 H 4.583166 2.492714 0.000000 14 H 1.084233 3.726651 5.567859 0.000000 15 O 2.200000 4.161611 5.718323 2.117603 0.000000 16 O 4.028065 4.977811 5.419460 4.229679 2.566638 17 S 3.147746 4.822756 5.792002 3.057942 1.447919 18 H 1.084165 2.455590 4.776688 1.807754 2.676750 19 H 2.705860 4.941074 6.011396 2.105405 2.638149 16 17 18 19 16 O 0.000000 17 S 1.429971 0.000000 18 H 4.678516 3.874765 0.000000 19 H 3.611282 2.474485 3.729778 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.521538 -1.113648 0.159301 2 6 0 1.431640 -1.351656 -0.601371 3 6 0 0.473561 -0.302493 -0.912818 4 6 0 0.728430 1.036268 -0.354980 5 6 0 1.879313 1.193809 0.530015 6 6 0 2.754469 0.190192 0.740350 7 1 0 -0.947692 -1.614950 -1.878707 8 1 0 3.247380 -1.896517 0.377702 9 1 0 1.231210 -2.341029 -1.009142 10 6 0 -0.729817 -0.619193 -1.507777 11 6 0 -0.180853 2.046041 -0.490296 12 1 0 2.013962 2.171425 0.993704 13 1 0 3.636264 0.315562 1.364556 14 1 0 -0.976171 2.050313 -1.227188 15 8 0 -1.946240 1.054669 0.370278 16 8 0 -1.533384 -1.308777 1.282037 17 16 0 -2.012583 -0.389860 0.296758 18 1 0 -0.109664 2.977168 0.060476 19 1 0 -1.326651 0.132713 -2.022614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6661671 0.8265429 0.7074262 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 342.1125965186 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pre_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.005403 -0.005622 0.003434 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) = -0.306245918239E-02 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 0.9999 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 0.004220194 -0.000617389 0.002312691 2 6 -0.000322346 -0.003072775 -0.003529292 3 6 -0.004982867 0.005976486 0.004266703 4 6 -0.007172586 -0.005246076 0.002676140 5 6 -0.001487619 0.004363782 -0.005318467 6 6 0.003795029 -0.001273160 0.003095103 7 1 0.001622151 0.000413283 0.001329603 8 1 0.000461077 -0.000696934 0.000208846 9 1 0.000159739 -0.001001461 -0.000265696 10 6 0.003554442 0.001995461 -0.007511841 11 6 0.002322558 -0.001147335 -0.003327169 12 1 0.000002908 0.000523357 -0.000194987 13 1 0.000308167 0.000340383 0.000621622 14 1 0.000048536 0.000311936 -0.001205157 15 8 0.001521943 0.006619524 -0.001366135 16 8 0.000436324 -0.003168740 0.001566643 17 16 -0.004780755 -0.002771790 0.006534542 18 1 -0.000309136 -0.001245291 0.001124938 19 1 0.000602242 -0.000303261 -0.001018085 ------------------------------------------------------------------- Cartesian Forces: Max 0.007511841 RMS 0.003030812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006407152 RMS 0.001765196 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 -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -3.15D-03 DEPred=-4.72D-03 R= 6.67D-01 TightC=F SS= 1.41D+00 RLast= 4.64D-01 DXNew= 5.0454D+00 1.3927D+00 Trust test= 6.67D-01 RLast= 4.64D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 0 0 1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00466 0.01276 0.01444 0.01691 0.01751 Eigenvalues --- 0.02057 0.02075 0.02123 0.02129 0.02136 Eigenvalues --- 0.02229 0.03240 0.04568 0.05071 0.05719 Eigenvalues --- 0.07997 0.08252 0.09516 0.09883 0.12740 Eigenvalues --- 0.14627 0.15954 0.15984 0.15998 0.16310 Eigenvalues --- 0.17340 0.19401 0.21985 0.22162 0.22804 Eigenvalues --- 0.24227 0.31655 0.32380 0.32524 0.32560 Eigenvalues --- 0.34698 0.34824 0.34884 0.35000 0.36218 Eigenvalues --- 0.37299 0.38836 0.40736 0.43697 0.45145 Eigenvalues --- 0.45833 0.48402 0.53978 0.903141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.77739695D-03 EMin= 4.65733517D-03 Quartic linear search produced a step of -0.19814. Iteration 1 RMS(Cart)= 0.03896259 RMS(Int)= 0.00109058 Iteration 2 RMS(Cart)= 0.00123937 RMS(Int)= 0.00030769 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00030769 Iteration 1 RMS(Cart)= 0.00002574 RMS(Int)= 0.00000824 Iteration 2 RMS(Cart)= 0.00000373 RMS(Int)= 0.00000873 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55158 0.00522 0.00455 0.00531 0.00980 2.56138 R2 2.73317 0.00250 0.00021 0.00507 0.00509 2.73825 R3 2.05922 0.00081 0.00082 0.00020 0.00101 2.06023 R4 2.74866 0.00437 0.00042 0.00303 0.00359 2.75225 R5 2.05738 0.00101 0.00094 0.00066 0.00160 2.05898 R6 2.78273 -0.00524 -0.01001 -0.01053 -0.02026 2.76247 R7 2.60645 -0.00216 0.00315 -0.01106 -0.00788 2.59857 R8 2.75962 0.00171 -0.00628 0.01013 0.00390 2.76352 R9 2.58053 -0.00223 0.00385 -0.01364 -0.00971 2.57082 R10 2.54755 0.00641 0.00456 0.00823 0.01266 2.56021 R11 2.06047 0.00048 -0.00015 0.00212 0.00197 2.06244 R12 2.05530 0.00067 0.00034 0.00096 0.00130 2.05660 R13 2.04980 -0.00068 0.00246 -0.00499 -0.00253 2.04727 R14 4.20626 0.00634 0.00000 0.00000 0.00000 4.20626 R15 2.05853 0.00010 0.00063 -0.00094 -0.00032 2.05821 R16 2.04890 0.00063 0.00060 0.00078 0.00137 2.05028 R17 4.15740 -0.00032 0.00000 0.00000 0.00000 4.15740 R18 2.04878 -0.00091 0.00340 -0.00549 -0.00209 2.04668 R19 2.73617 0.00607 0.02108 -0.00584 0.01510 2.75127 R20 2.70225 0.00272 0.00216 -0.00035 0.00180 2.70406 A1 2.11207 -0.00169 -0.00377 0.00211 -0.00185 2.11021 A2 2.12227 0.00055 0.00133 -0.00325 -0.00188 2.12039 A3 2.04863 0.00115 0.00247 0.00143 0.00394 2.05257 A4 2.12371 0.00003 -0.00031 -0.00296 -0.00309 2.12061 A5 2.11740 -0.00017 0.00048 -0.00071 -0.00030 2.11710 A6 2.04208 0.00014 -0.00021 0.00367 0.00339 2.04546 A7 2.04952 0.00143 0.00297 0.00344 0.00592 2.05544 A8 2.09604 0.00013 0.00185 0.01515 0.01589 2.11193 A9 2.12136 -0.00127 -0.00323 -0.00745 -0.01144 2.10992 A10 2.05337 0.00068 0.00033 0.00574 0.00591 2.05927 A11 2.11704 0.00090 0.00586 -0.01505 -0.00934 2.10770 A12 2.10024 -0.00132 -0.00424 0.01552 0.01071 2.11094 A13 2.12451 0.00057 0.00186 -0.00547 -0.00368 2.12084 A14 2.03954 -0.00042 -0.00233 0.00801 0.00564 2.04518 A15 2.11879 -0.00014 0.00054 -0.00214 -0.00164 2.11715 A16 2.09889 -0.00091 -0.00056 0.00047 -0.00036 2.09853 A17 2.05449 0.00063 0.00088 0.00168 0.00266 2.05715 A18 2.12946 0.00029 -0.00025 -0.00185 -0.00200 2.12746 A19 2.13357 -0.00093 -0.00500 -0.01365 -0.01872 2.11486 A20 1.70060 0.00074 0.00591 -0.00595 0.00000 1.70060 A21 2.12163 -0.00017 0.00511 0.00249 0.00762 2.12926 A22 1.82974 -0.00116 -0.00086 0.00625 0.00542 1.83516 A23 1.94118 0.00069 -0.00204 0.00581 0.00370 1.94488 A24 1.56709 0.00147 -0.00052 0.01488 0.01428 1.58137 A25 2.16361 0.00079 0.00601 0.00379 0.01012 2.17373 A26 1.73386 0.00015 0.00612 -0.02816 -0.02263 1.71124 A27 2.14244 -0.00089 -0.00555 -0.00367 -0.00943 2.13301 A28 1.24402 0.00122 -0.00180 0.02421 0.02257 1.26659 A29 1.97148 0.00013 -0.00092 0.00049 -0.00049 1.97099 A30 1.81418 -0.00120 0.00059 0.00484 0.00568 1.81986 A31 2.05610 0.00029 -0.00479 0.01991 0.01372 2.06982 A32 1.68862 -0.00371 -0.00721 -0.00291 -0.01101 1.67761 A33 1.87472 -0.00035 0.00099 -0.00524 -0.00386 1.87086 A34 2.20281 0.00269 0.01185 0.00339 0.01547 2.21828 D1 0.04158 -0.00091 -0.00519 -0.02606 -0.03140 0.01018 D2 -3.09953 -0.00060 -0.00095 -0.02710 -0.02814 -3.12767 D3 -3.12307 -0.00051 -0.00275 -0.01042 -0.01329 -3.13636 D4 0.01901 -0.00019 0.00148 -0.01146 -0.01004 0.00897 D5 0.00101 -0.00024 -0.00218 -0.00405 -0.00632 -0.00531 D6 3.11514 0.00033 0.00327 0.00770 0.01103 3.12617 D7 -3.11847 -0.00062 -0.00451 -0.01899 -0.02367 3.14104 D8 -0.00434 -0.00006 0.00094 -0.00724 -0.00632 -0.01067 D9 -0.00987 0.00091 0.00572 0.02384 0.02977 0.01991 D10 -2.96168 -0.00068 -0.00479 -0.03959 -0.04459 -3.00628 D11 3.13126 0.00062 0.00166 0.02484 0.02664 -3.12528 D12 0.17944 -0.00098 -0.00884 -0.03859 -0.04772 0.13172 D13 -0.05967 0.00004 0.00056 0.00615 0.00674 -0.05293 D14 -3.03227 -0.00150 -0.01702 -0.03691 -0.05317 -3.08544 D15 2.88922 0.00182 0.01166 0.07319 0.08417 2.97339 D16 -0.08337 0.00028 -0.00593 0.03012 0.02426 -0.05912 D17 -0.14429 0.00061 0.01414 0.01942 0.03351 -0.11078 D18 1.82461 -0.00068 0.01529 0.01729 0.03273 1.85734 D19 -2.81191 0.00150 0.01952 0.03167 0.05114 -2.76077 D20 -3.08813 -0.00135 0.00269 -0.04802 -0.04522 -3.13335 D21 -1.11923 -0.00264 0.00383 -0.05015 -0.04600 -1.16524 D22 0.52743 -0.00047 0.00806 -0.03577 -0.02760 0.49984 D23 0.10383 -0.00112 -0.00781 -0.03618 -0.04413 0.05970 D24 -3.06543 -0.00059 -0.00261 -0.02007 -0.02282 -3.08825 D25 3.07813 0.00063 0.01007 0.00336 0.01386 3.09200 D26 -0.09113 0.00115 0.01527 0.01948 0.03518 -0.05595 D27 -0.32723 0.00049 -0.00840 0.02479 0.01632 -0.31091 D28 0.95832 0.00203 -0.00655 0.03548 0.02823 0.98655 D29 2.93653 0.00021 -0.00376 0.01824 0.01419 2.95072 D30 2.98785 -0.00129 -0.02666 -0.01838 -0.04483 2.94302 D31 -2.00979 0.00026 -0.02481 -0.00769 -0.03292 -2.04271 D32 -0.03158 -0.00157 -0.02203 -0.02493 -0.04696 -0.07854 D33 -0.07539 0.00131 0.00878 0.03597 0.04481 -0.03058 D34 3.09487 0.00072 0.00309 0.02364 0.02668 3.12155 D35 3.09512 0.00077 0.00335 0.01897 0.02251 3.11763 D36 -0.01780 0.00018 -0.00235 0.00664 0.00438 -0.01343 D37 1.25463 0.00021 0.01146 -0.04754 -0.03601 1.21862 D38 -1.03777 -0.00075 0.00138 -0.04760 -0.04617 -1.08394 D39 -2.82521 -0.00091 0.00819 -0.06277 -0.05457 -2.87978 D40 1.16557 -0.00187 -0.00189 -0.06283 -0.06473 1.10084 D41 -0.87165 0.00011 0.00584 -0.05186 -0.04596 -0.91761 D42 3.11913 -0.00085 -0.00424 -0.05192 -0.05612 3.06301 D43 -0.47062 -0.00115 0.02550 -0.12788 -0.10286 -0.57348 D44 1.67309 -0.00038 0.03008 -0.11606 -0.08636 1.58673 D45 -2.69218 0.00025 0.02868 -0.11343 -0.08497 -2.77715 D46 -0.45771 0.00195 -0.01783 0.10359 0.08559 -0.37212 D47 1.59127 -0.00043 -0.01704 0.09573 0.07842 1.66969 Item Value Threshold Converged? Maximum Force 0.006415 0.000450 NO RMS Force 0.001653 0.000300 NO Maximum Displacement 0.193381 0.001800 NO RMS Displacement 0.038844 0.001200 NO Predicted change in Energy=-1.198657D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997360 -0.746336 0.637778 2 6 0 1.915590 -1.289550 0.027966 3 6 0 0.828887 -0.460252 -0.474551 4 6 0 0.951809 0.988537 -0.323352 5 6 0 2.123079 1.508057 0.381503 6 6 0 3.105637 0.686650 0.823498 7 1 0 -0.431102 -2.098226 -1.054459 8 1 0 3.812955 -1.366964 1.009567 9 1 0 1.821550 -2.367048 -0.103582 10 6 0 -0.332343 -1.024661 -0.947732 11 6 0 -0.055287 1.816602 -0.711684 12 1 0 2.176185 2.587749 0.531799 13 1 0 3.988638 1.068340 1.332447 14 1 0 -0.858860 1.534781 -1.383982 15 8 0 -1.661604 0.942444 0.511259 16 8 0 -1.101600 -1.144490 1.929545 17 16 0 -1.635884 -0.489116 0.775174 18 1 0 -0.068162 2.869097 -0.456535 19 1 0 -0.995789 -0.494221 -1.629449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355426 0.000000 3 C 2.453853 1.456427 0.000000 4 C 2.849181 2.498395 1.461835 0.000000 5 C 2.431529 2.827481 2.506392 1.462394 0.000000 6 C 1.449022 2.440174 2.860752 2.458735 1.354803 7 H 4.055320 2.707870 2.146351 3.460501 4.646623 8 H 1.090229 2.137645 3.453894 3.938427 3.393507 9 H 2.135147 1.089563 2.181482 3.473427 3.916971 10 C 3.698410 2.464824 1.375105 2.468170 3.769698 11 C 4.208130 3.752282 2.453990 1.360418 2.456733 12 H 3.435357 3.918572 3.481129 2.188117 1.091395 13 H 2.181340 3.399831 3.947893 3.459822 2.139615 14 H 4.915429 4.203334 2.766896 2.168373 3.465489 15 O 4.957211 4.244018 3.023562 2.743835 3.828914 16 O 4.316094 3.569381 3.158265 3.720462 4.453201 17 S 4.642413 3.716447 2.763647 3.175905 4.274749 18 H 4.864803 4.632965 3.448129 2.143499 2.712246 19 H 4.598818 3.443211 2.159720 2.774455 4.216679 6 7 8 9 10 6 C 0.000000 7 H 4.877579 0.000000 8 H 2.179965 4.775663 0.000000 9 H 3.439974 2.459852 2.490976 0.000000 10 C 4.229131 1.083368 4.596921 2.674668 0.000000 11 C 3.691208 3.947735 5.297272 4.625498 2.864482 12 H 2.136152 5.592183 4.306626 5.007942 4.640175 13 H 1.088305 5.937892 2.462889 4.308171 5.315143 14 H 4.616225 3.672914 5.997920 4.903905 2.649202 15 O 4.784299 3.634732 5.962589 4.843875 2.786591 16 O 4.719879 3.203663 5.004868 3.764712 2.980745 17 S 4.885365 2.718141 5.524075 4.031462 2.225856 18 H 4.058887 5.016327 5.929312 5.577885 3.933500 19 H 4.922713 1.795081 5.554287 3.711219 1.089158 11 12 13 14 15 11 C 0.000000 12 H 2.668405 0.000000 13 H 4.592569 2.496923 0.000000 14 H 1.084960 3.740382 5.576270 0.000000 15 O 2.200000 4.175653 5.710993 2.141774 0.000000 16 O 4.103527 5.160153 5.582443 4.268123 2.584653 17 S 3.166287 4.904916 5.862719 3.059718 1.455911 18 H 1.083057 2.468412 4.785479 1.807142 2.680984 19 H 2.658334 4.922494 6.004909 2.048378 2.662695 16 17 18 19 16 O 0.000000 17 S 1.430925 0.000000 18 H 4.782286 3.905439 0.000000 19 H 3.619459 2.488365 3.680778 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.519716 -1.160907 0.163104 2 6 0 1.415801 -1.371498 -0.594659 3 6 0 0.465492 -0.302371 -0.868630 4 6 0 0.752560 1.021428 -0.318986 5 6 0 1.937137 1.171856 0.525256 6 6 0 2.788479 0.140322 0.741234 7 1 0 -0.947848 -1.541467 -1.904938 8 1 0 3.233451 -1.960153 0.364070 9 1 0 1.200753 -2.350488 -1.021837 10 6 0 -0.727231 -0.560071 -1.502600 11 6 0 -0.125254 2.047872 -0.482054 12 1 0 2.110841 2.153158 0.970246 13 1 0 3.681548 0.250342 1.353384 14 1 0 -0.918659 2.067247 -1.221833 15 8 0 -1.889420 1.090372 0.418453 16 8 0 -1.662131 -1.358688 1.212729 17 16 0 -2.049874 -0.349566 0.275246 18 1 0 -0.025971 2.983253 0.054805 19 1 0 -1.283927 0.217897 -2.023291 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6753679 0.8152514 0.6928589 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 341.5123687296 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pre_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 -0.008278 0.003164 0.010720 Ang= -1.59 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) = -0.417322768192E-02 A.U. after 16 cycles NFock= 15 Conv=0.10D-07 -V/T= 0.9999 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 -0.000456226 -0.000159798 -0.000640857 2 6 0.001564590 -0.000375855 0.001271828 3 6 0.002667532 0.002081166 0.000273896 4 6 0.002607683 -0.002057518 0.002608579 5 6 0.001052188 -0.001133502 0.000216018 6 6 -0.001625501 0.000966223 -0.000533046 7 1 -0.000207369 -0.000969234 0.001199278 8 1 0.000002867 -0.000086766 -0.000004708 9 1 -0.000043531 -0.000107037 0.000106273 10 6 0.000514384 -0.003758271 -0.007139553 11 6 -0.002683719 0.004674529 -0.002191772 12 1 -0.000197553 -0.000596024 -0.000551665 13 1 -0.000260741 -0.000015596 0.000017588 14 1 0.000043859 -0.000068236 -0.000151112 15 8 0.001592044 0.000135449 -0.000149848 16 8 -0.000046609 -0.001630319 0.000151612 17 16 -0.003836742 0.003095675 0.004627198 18 1 -0.000881452 0.000121600 0.000939175 19 1 0.000194296 -0.000116487 -0.000048883 ------------------------------------------------------------------- Cartesian Forces: Max 0.007139553 RMS 0.001852830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005571686 RMS 0.001041213 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 Update second derivatives using D2CorX and points 14 15 16 DE= -1.11D-03 DEPred=-1.20D-03 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 3.19D-01 DXNew= 5.0454D+00 9.5629D-01 Trust test= 9.27D-01 RLast= 3.19D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 0 0 1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00391 0.01244 0.01394 0.01658 0.01999 Eigenvalues --- 0.02058 0.02066 0.02124 0.02129 0.02150 Eigenvalues --- 0.02259 0.03247 0.04708 0.04967 0.05732 Eigenvalues --- 0.07955 0.08437 0.09508 0.10034 0.12761 Eigenvalues --- 0.14260 0.15940 0.15986 0.16003 0.16448 Eigenvalues --- 0.17260 0.19354 0.21997 0.22401 0.22839 Eigenvalues --- 0.24606 0.31659 0.32343 0.32525 0.32693 Eigenvalues --- 0.34708 0.34866 0.34899 0.35004 0.36271 Eigenvalues --- 0.37787 0.40731 0.41906 0.45094 0.45497 Eigenvalues --- 0.47491 0.49096 0.55094 0.903211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.87969893D-04 EMin= 3.90571400D-03 Quartic linear search produced a step of 0.01405. Iteration 1 RMS(Cart)= 0.02799458 RMS(Int)= 0.00087212 Iteration 2 RMS(Cart)= 0.00083455 RMS(Int)= 0.00021757 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00021757 Iteration 1 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56138 -0.00107 0.00014 -0.00081 -0.00066 2.56072 R2 2.73825 -0.00004 0.00007 -0.00121 -0.00114 2.73711 R3 2.06023 0.00005 0.00001 0.00004 0.00005 2.06029 R4 2.75225 0.00118 0.00005 0.00232 0.00238 2.75463 R5 2.05898 0.00010 0.00002 0.00067 0.00069 2.05967 R6 2.76247 0.00148 -0.00028 -0.00218 -0.00246 2.76001 R7 2.59857 0.00386 -0.00011 0.00943 0.00943 2.60800 R8 2.76352 -0.00119 0.00005 -0.00063 -0.00059 2.76294 R9 2.57082 0.00502 -0.00014 0.01075 0.01051 2.58133 R10 2.56021 -0.00184 0.00018 -0.00192 -0.00175 2.55846 R11 2.06244 -0.00068 0.00003 -0.00094 -0.00091 2.06153 R12 2.05660 -0.00021 0.00002 -0.00030 -0.00028 2.05632 R13 2.04727 0.00086 -0.00004 0.00107 0.00103 2.04830 R14 4.20626 0.00557 0.00000 0.00000 0.00000 4.20626 R15 2.05821 -0.00014 0.00000 -0.00131 -0.00132 2.05689 R16 2.05028 0.00008 0.00002 0.00039 0.00041 2.05069 R17 4.15740 -0.00018 0.00000 0.00000 0.00000 4.15740 R18 2.04668 0.00035 -0.00003 -0.00035 -0.00038 2.04630 R19 2.75127 0.00060 0.00021 -0.00104 -0.00081 2.75046 R20 2.70406 0.00085 0.00003 -0.00001 0.00002 2.70407 A1 2.11021 -0.00006 -0.00003 -0.00105 -0.00108 2.10914 A2 2.12039 -0.00004 -0.00003 -0.00103 -0.00106 2.11933 A3 2.05257 0.00010 0.00006 0.00209 0.00214 2.05471 A4 2.12061 -0.00032 -0.00004 0.00112 0.00109 2.12170 A5 2.11710 0.00014 0.00000 -0.00161 -0.00162 2.11548 A6 2.04546 0.00019 0.00005 0.00050 0.00054 2.04600 A7 2.05544 -0.00019 0.00008 -0.00106 -0.00104 2.05440 A8 2.11193 0.00029 0.00022 -0.00584 -0.00565 2.10628 A9 2.10992 -0.00013 -0.00016 0.00674 0.00663 2.11655 A10 2.05927 -0.00057 0.00008 0.00006 0.00015 2.05942 A11 2.10770 0.00133 -0.00013 0.00715 0.00691 2.11461 A12 2.11094 -0.00078 0.00015 -0.00748 -0.00726 2.10368 A13 2.12084 0.00059 -0.00005 0.00148 0.00139 2.12223 A14 2.04518 -0.00067 0.00008 -0.00049 -0.00040 2.04478 A15 2.11715 0.00009 -0.00002 -0.00097 -0.00098 2.11617 A16 2.09853 0.00057 -0.00001 0.00013 0.00010 2.09863 A17 2.05715 -0.00021 0.00004 0.00147 0.00152 2.05867 A18 2.12746 -0.00036 -0.00003 -0.00160 -0.00162 2.12584 A19 2.11486 0.00085 -0.00026 -0.00598 -0.00629 2.10856 A20 1.70060 -0.00148 0.00000 0.00187 0.00135 1.70195 A21 2.12926 -0.00059 0.00011 0.00187 0.00211 2.13136 A22 1.83516 0.00019 0.00008 -0.00974 -0.00927 1.82588 A23 1.94488 0.00014 0.00005 0.00608 0.00612 1.95100 A24 1.58137 0.00045 0.00020 0.00425 0.00442 1.58579 A25 2.17373 -0.00038 0.00014 -0.00301 -0.00292 2.17082 A26 1.71124 -0.00157 -0.00032 -0.02179 -0.02258 1.68865 A27 2.13301 0.00059 -0.00013 0.00222 0.00205 2.13506 A28 1.26659 0.00091 0.00032 0.00923 0.00951 1.27610 A29 1.97099 -0.00011 -0.00001 0.00249 0.00245 1.97344 A30 1.81986 -0.00027 0.00008 -0.00019 0.00026 1.82012 A31 2.06982 0.00190 0.00019 0.01774 0.01686 2.08668 A32 1.67761 0.00009 -0.00015 0.01257 0.01133 1.68894 A33 1.87086 -0.00082 -0.00005 -0.00947 -0.00952 1.86133 A34 2.21828 0.00071 0.00022 0.01202 0.01268 2.23096 D1 0.01018 0.00012 -0.00044 0.00201 0.00161 0.01179 D2 -3.12767 0.00004 -0.00040 -0.00290 -0.00325 -3.13093 D3 -3.13636 0.00007 -0.00019 0.00185 0.00168 -3.13468 D4 0.00897 -0.00002 -0.00014 -0.00306 -0.00318 0.00579 D5 -0.00531 0.00000 -0.00009 -0.00221 -0.00230 -0.00761 D6 3.12617 -0.00006 0.00015 -0.00287 -0.00274 3.12342 D7 3.14104 0.00006 -0.00033 -0.00205 -0.00236 3.13869 D8 -0.01067 -0.00001 -0.00009 -0.00271 -0.00280 -0.01347 D9 0.01991 -0.00034 0.00042 -0.00775 -0.00737 0.01254 D10 -3.00628 -0.00002 -0.00063 -0.00664 -0.00717 -3.01345 D11 -3.12528 -0.00026 0.00037 -0.00303 -0.00269 -3.12797 D12 0.13172 0.00006 -0.00067 -0.00192 -0.00249 0.12923 D13 -0.05293 0.00042 0.00009 0.01326 0.01335 -0.03958 D14 -3.08544 0.00062 -0.00075 0.01653 0.01592 -3.06952 D15 2.97339 0.00013 0.00118 0.01128 0.01229 2.98568 D16 -0.05912 0.00034 0.00034 0.01455 0.01486 -0.04426 D17 -0.11078 0.00079 0.00047 0.00771 0.00828 -0.10249 D18 1.85734 0.00030 0.00046 -0.00535 -0.00462 1.85272 D19 -2.76077 -0.00022 0.00072 0.00128 0.00193 -2.75884 D20 -3.13335 0.00112 -0.00064 0.00940 0.00904 -3.12432 D21 -1.16524 0.00063 -0.00065 -0.00365 -0.00387 -1.16911 D22 0.49984 0.00011 -0.00039 0.00297 0.00269 0.50252 D23 0.05970 -0.00028 -0.00062 -0.01393 -0.01452 0.04518 D24 -3.08825 -0.00023 -0.00032 -0.01174 -0.01202 -3.10027 D25 3.09200 -0.00035 0.00019 -0.01625 -0.01615 3.07585 D26 -0.05595 -0.00030 0.00049 -0.01405 -0.01365 -0.06960 D27 -0.31091 0.00018 0.00023 0.01015 0.01029 -0.30061 D28 0.98655 0.00024 0.00040 0.00679 0.00673 0.99328 D29 2.95072 -0.00102 0.00020 -0.00867 -0.00871 2.94201 D30 2.94302 0.00037 -0.00063 0.01301 0.01243 2.95545 D31 -2.04271 0.00044 -0.00046 0.00965 0.00887 -2.03384 D32 -0.07854 -0.00082 -0.00066 -0.00581 -0.00657 -0.08511 D33 -0.03058 0.00005 0.00063 0.00835 0.00894 -0.02164 D34 3.12155 0.00011 0.00037 0.00902 0.00938 3.13092 D35 3.11763 0.00000 0.00032 0.00606 0.00634 3.12397 D36 -0.01343 0.00006 0.00006 0.00673 0.00678 -0.00665 D37 1.21862 -0.00079 -0.00051 -0.06029 -0.06067 1.15795 D38 -1.08394 -0.00130 -0.00065 -0.07630 -0.07673 -1.16068 D39 -2.87978 -0.00043 -0.00077 -0.06945 -0.07018 -2.94996 D40 1.10084 -0.00093 -0.00091 -0.08546 -0.08624 1.01460 D41 -0.91761 -0.00012 -0.00065 -0.06305 -0.06366 -0.98127 D42 3.06301 -0.00063 -0.00079 -0.07905 -0.07973 2.98328 D43 -0.57348 0.00003 -0.00144 -0.06978 -0.07123 -0.64471 D44 1.58673 0.00004 -0.00121 -0.06713 -0.06834 1.51840 D45 -2.77715 0.00014 -0.00119 -0.06300 -0.06430 -2.84145 D46 -0.37212 0.00038 0.00120 0.07226 0.07413 -0.29799 D47 1.66969 -0.00029 0.00110 0.07689 0.07814 1.74783 Item Value Threshold Converged? Maximum Force 0.004887 0.000450 NO RMS Force 0.000873 0.000300 NO Maximum Displacement 0.154078 0.001800 NO RMS Displacement 0.027908 0.001200 NO Predicted change in Energy=-3.071987D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.995662 -0.740900 0.644708 2 6 0 1.911548 -1.284319 0.040041 3 6 0 0.828753 -0.454808 -0.474076 4 6 0 0.955809 0.993134 -0.330951 5 6 0 2.133390 1.513600 0.361947 6 6 0 3.110101 0.692887 0.815210 7 1 0 -0.424784 -2.104836 -1.038025 8 1 0 3.807250 -1.363051 1.022752 9 1 0 1.814727 -2.362992 -0.082567 10 6 0 -0.332842 -1.028438 -0.949793 11 6 0 -0.052745 1.832153 -0.711441 12 1 0 2.194973 2.594484 0.496069 13 1 0 3.992572 1.077384 1.322647 14 1 0 -0.869784 1.550080 -1.367558 15 8 0 -1.616871 0.949277 0.559007 16 8 0 -1.166048 -1.226025 1.895127 17 16 0 -1.646282 -0.491243 0.765062 18 1 0 -0.060090 2.883572 -0.452516 19 1 0 -0.994279 -0.508567 -1.640433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355076 0.000000 3 C 2.455407 1.457686 0.000000 4 C 2.849524 2.497572 1.460535 0.000000 5 C 2.430276 2.825100 2.505123 1.462084 0.000000 6 C 1.448418 2.438598 2.860771 2.458619 1.353877 7 H 4.048625 2.700726 2.147553 3.464593 4.647284 8 H 1.090258 2.136728 3.454974 3.938888 3.393169 9 H 2.134179 1.089928 2.183253 3.473186 3.914985 10 C 3.701898 2.466279 1.380094 2.475952 3.776893 11 C 4.213375 3.759730 2.462432 1.365982 2.456180 12 H 3.433364 3.915789 3.479356 2.187193 1.090913 13 H 2.181648 3.399026 3.947857 3.458817 2.137706 14 H 4.923362 4.213189 2.775413 2.171989 3.465772 15 O 4.913198 4.208089 3.003297 2.722615 3.797598 16 O 4.372496 3.593930 3.191727 3.792408 4.554391 17 S 4.650211 3.716555 2.768138 3.189905 4.297420 18 H 4.866038 4.636948 3.454749 2.149555 2.711370 19 H 4.603855 3.445230 2.164884 2.787955 4.228592 6 7 8 9 10 6 C 0.000000 7 H 4.874130 0.000000 8 H 2.180820 4.765203 0.000000 9 H 3.438372 2.448459 2.488325 0.000000 10 C 4.234625 1.083914 4.598180 2.673045 0.000000 11 C 3.692179 3.967991 5.302482 4.634887 2.884137 12 H 2.134334 5.594656 4.305685 5.005595 4.648218 13 H 1.088157 5.933998 2.465767 4.307415 5.320496 14 H 4.619388 3.696624 6.006211 4.916294 2.666757 15 O 4.740848 3.646806 5.914644 4.812340 2.799387 16 O 4.809771 3.150423 5.051089 3.753530 2.971000 17 S 4.901822 2.710510 5.528785 4.024985 2.225855 18 H 4.056641 5.035875 5.930139 5.583748 3.952911 19 H 4.931491 1.798692 5.556741 3.708956 1.088462 11 12 13 14 15 11 C 0.000000 12 H 2.662981 0.000000 13 H 4.590401 2.493228 0.000000 14 H 1.085176 3.735856 5.577020 0.000000 15 O 2.200000 4.152207 5.662633 2.151920 0.000000 16 O 4.169663 5.277320 5.678449 4.294141 2.592372 17 S 3.180816 4.934502 5.879470 3.052543 1.455480 18 H 1.082857 2.463472 4.778869 1.808621 2.681090 19 H 2.688583 4.936081 6.013631 2.080382 2.711175 16 17 18 19 16 O 0.000000 17 S 1.430935 0.000000 18 H 4.860386 3.922739 0.000000 19 H 3.611708 2.492352 3.713552 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.499911 -1.198933 0.179990 2 6 0 1.390417 -1.393386 -0.573297 3 6 0 0.464234 -0.305566 -0.862574 4 6 0 0.778927 1.015386 -0.324783 5 6 0 1.972353 1.150468 0.508988 6 6 0 2.798535 0.103060 0.739948 7 1 0 -0.966374 -1.539193 -1.884097 8 1 0 3.194500 -2.012713 0.389680 9 1 0 1.154807 -2.372842 -0.989349 10 6 0 -0.733814 -0.551949 -1.501821 11 6 0 -0.080652 2.065383 -0.481427 12 1 0 2.172725 2.134148 0.935974 13 1 0 3.692841 0.202193 1.351891 14 1 0 -0.887258 2.093994 -1.206807 15 8 0 -1.824822 1.115194 0.464624 16 8 0 -1.757147 -1.380879 1.161355 17 16 0 -2.063123 -0.306925 0.266606 18 1 0 0.039975 2.997693 0.055998 19 1 0 -1.274952 0.226228 -2.036946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6703719 0.8131196 0.6864021 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 341.1434744444 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pre_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.002097 0.001603 0.009138 Ang= -1.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.455215730437E-02 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 0.9999 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 -0.000324146 -0.000300704 -0.000343101 2 6 0.000654162 -0.000235589 0.000392041 3 6 -0.000953196 -0.000142658 -0.001029734 4 6 -0.001172960 0.001718188 0.000476438 5 6 0.000158724 -0.000560443 -0.000056145 6 6 -0.000654707 0.000547293 -0.000094296 7 1 -0.000290163 -0.000615297 0.000769548 8 1 0.000066321 0.000051190 0.000043995 9 1 -0.000251060 0.000045756 0.000149859 10 6 0.004091499 -0.000969662 -0.004707341 11 6 0.000001630 -0.000926051 0.000475804 12 1 -0.000257427 -0.000267091 -0.000419602 13 1 0.000027441 -0.000115826 -0.000045408 14 1 0.000625024 0.000103349 -0.000097532 15 8 0.001154440 -0.000069082 -0.000847411 16 8 -0.000022859 -0.000926991 -0.000300646 17 16 -0.003083390 0.002915341 0.004829690 18 1 -0.000372423 -0.000152687 0.000687053 19 1 0.000603090 -0.000099033 0.000116786 ------------------------------------------------------------------- Cartesian Forces: Max 0.004829690 RMS 0.001302828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004969143 RMS 0.000645659 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= -3.79D-04 DEPred=-3.07D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.50D-01 DXNew= 5.0454D+00 7.4964D-01 Trust test= 1.23D+00 RLast= 2.50D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 1 1 0 0 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00339 0.01101 0.01371 0.01658 0.01979 Eigenvalues --- 0.02059 0.02085 0.02117 0.02129 0.02145 Eigenvalues --- 0.02327 0.03240 0.04753 0.04890 0.05716 Eigenvalues --- 0.07746 0.08402 0.09512 0.10069 0.12580 Eigenvalues --- 0.13620 0.15983 0.15988 0.16004 0.16365 Eigenvalues --- 0.17154 0.19265 0.21994 0.22285 0.22844 Eigenvalues --- 0.24575 0.31669 0.32353 0.32535 0.32642 Eigenvalues --- 0.34731 0.34879 0.34935 0.35003 0.36443 Eigenvalues --- 0.38255 0.40596 0.44206 0.45231 0.45885 Eigenvalues --- 0.48403 0.50506 0.56493 0.903721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-3.87520757D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41321 -0.41321 Iteration 1 RMS(Cart)= 0.02272267 RMS(Int)= 0.00047929 Iteration 2 RMS(Cart)= 0.00043470 RMS(Int)= 0.00018099 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00018099 Iteration 1 RMS(Cart)= 0.00000335 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56072 -0.00048 -0.00027 -0.00030 -0.00056 2.56016 R2 2.73711 0.00016 -0.00047 -0.00059 -0.00105 2.73607 R3 2.06029 0.00004 0.00002 0.00014 0.00016 2.06045 R4 2.75463 0.00024 0.00098 -0.00018 0.00081 2.75544 R5 2.05967 -0.00004 0.00029 -0.00032 -0.00003 2.05964 R6 2.76001 0.00073 -0.00101 -0.00098 -0.00199 2.75802 R7 2.60800 -0.00125 0.00390 -0.00619 -0.00221 2.60579 R8 2.76294 -0.00096 -0.00024 -0.00143 -0.00169 2.76125 R9 2.58133 -0.00131 0.00434 -0.00709 -0.00281 2.57852 R10 2.55846 -0.00055 -0.00072 0.00036 -0.00036 2.55809 R11 2.06153 -0.00033 -0.00038 -0.00070 -0.00108 2.06045 R12 2.05632 -0.00004 -0.00012 0.00010 -0.00002 2.05630 R13 2.04830 0.00057 0.00043 0.00109 0.00152 2.04982 R14 4.20626 0.00497 0.00000 0.00000 0.00000 4.20626 R15 2.05689 -0.00049 -0.00054 -0.00253 -0.00307 2.05382 R16 2.05069 -0.00044 0.00017 -0.00166 -0.00149 2.04920 R17 4.15740 -0.00093 0.00000 0.00000 0.00000 4.15740 R18 2.04630 0.00002 -0.00016 -0.00030 -0.00046 2.04584 R19 2.75046 -0.00051 -0.00034 -0.00294 -0.00328 2.74718 R20 2.70407 0.00023 0.00001 0.00073 0.00073 2.70481 A1 2.10914 -0.00005 -0.00045 -0.00028 -0.00073 2.10841 A2 2.11933 0.00012 -0.00044 0.00033 -0.00010 2.11922 A3 2.05471 -0.00006 0.00088 -0.00005 0.00083 2.05555 A4 2.12170 -0.00022 0.00045 0.00031 0.00075 2.12245 A5 2.11548 0.00027 -0.00067 0.00075 0.00009 2.11557 A6 2.04600 -0.00006 0.00022 -0.00106 -0.00083 2.04517 A7 2.05440 0.00008 -0.00043 -0.00019 -0.00071 2.05369 A8 2.10628 -0.00005 -0.00233 -0.00438 -0.00670 2.09958 A9 2.11655 -0.00005 0.00274 0.00389 0.00667 2.12322 A10 2.05942 -0.00025 0.00006 0.00061 0.00064 2.06006 A11 2.11461 0.00064 0.00285 0.00256 0.00534 2.11995 A12 2.10368 -0.00039 -0.00300 -0.00276 -0.00568 2.09800 A13 2.12223 0.00025 0.00058 0.00009 0.00062 2.12285 A14 2.04478 -0.00053 -0.00017 -0.00169 -0.00184 2.04294 A15 2.11617 0.00028 -0.00041 0.00160 0.00122 2.11739 A16 2.09863 0.00020 0.00004 -0.00008 -0.00006 2.09857 A17 2.05867 -0.00022 0.00063 -0.00043 0.00021 2.05888 A18 2.12584 0.00002 -0.00067 0.00052 -0.00014 2.12570 A19 2.10856 0.00056 -0.00260 -0.00354 -0.00619 2.10237 A20 1.70195 -0.00081 0.00056 0.00271 0.00281 1.70477 A21 2.13136 -0.00050 0.00087 -0.00166 -0.00071 2.13065 A22 1.82588 -0.00005 -0.00383 -0.00983 -0.01333 1.81255 A23 1.95100 0.00014 0.00253 0.00492 0.00747 1.95848 A24 1.58579 0.00040 0.00183 0.00793 0.00974 1.59552 A25 2.17082 -0.00017 -0.00120 -0.00168 -0.00290 2.16792 A26 1.68865 -0.00019 -0.00933 -0.00255 -0.01227 1.67639 A27 2.13506 0.00010 0.00085 -0.00188 -0.00108 2.13398 A28 1.27610 0.00070 0.00393 0.01412 0.01803 1.29413 A29 1.97344 0.00009 0.00101 0.00320 0.00422 1.97766 A30 1.82012 -0.00073 0.00011 -0.00680 -0.00645 1.81367 A31 2.08668 0.00075 0.00697 0.00214 0.00821 2.09489 A32 1.68894 -0.00054 0.00468 0.00440 0.00814 1.69708 A33 1.86133 -0.00051 -0.00394 -0.00650 -0.01040 1.85093 A34 2.23096 0.00082 0.00524 0.00692 0.01255 2.24350 D1 0.01179 0.00005 0.00067 0.00196 0.00266 0.01445 D2 -3.13093 0.00003 -0.00134 0.00468 0.00336 -3.12757 D3 -3.13468 0.00007 0.00069 0.00219 0.00290 -3.13178 D4 0.00579 0.00004 -0.00132 0.00490 0.00359 0.00938 D5 -0.00761 0.00009 -0.00095 0.00294 0.00200 -0.00561 D6 3.12342 0.00006 -0.00113 0.00442 0.00327 3.12669 D7 3.13869 0.00007 -0.00097 0.00272 0.00178 3.14046 D8 -0.01347 0.00005 -0.00116 0.00421 0.00304 -0.01042 D9 0.01254 -0.00029 -0.00305 -0.01100 -0.01408 -0.00155 D10 -3.01345 -0.00014 -0.00296 -0.00474 -0.00767 -3.02111 D11 -3.12797 -0.00027 -0.00111 -0.01361 -0.01475 3.14046 D12 0.12923 -0.00012 -0.00103 -0.00736 -0.00833 0.12089 D13 -0.03958 0.00038 0.00552 0.01493 0.02045 -0.01913 D14 -3.06952 0.00043 0.00658 0.01104 0.01772 -3.05180 D15 2.98568 0.00023 0.00508 0.00806 0.01300 2.99868 D16 -0.04426 0.00028 0.00614 0.00416 0.01027 -0.03399 D17 -0.10249 0.00055 0.00342 0.00718 0.01069 -0.09180 D18 1.85272 0.00014 -0.00191 -0.00434 -0.00600 1.84672 D19 -2.75884 0.00000 0.00080 0.00658 0.00733 -2.75151 D20 -3.12432 0.00069 0.00373 0.01396 0.01791 -3.10641 D21 -1.16911 0.00029 -0.00160 0.00244 0.00122 -1.16789 D22 0.50252 0.00015 0.00111 0.01336 0.01455 0.51707 D23 0.04518 -0.00025 -0.00600 -0.01072 -0.01671 0.02848 D24 -3.10027 -0.00022 -0.00497 -0.01236 -0.01730 -3.11757 D25 3.07585 -0.00023 -0.00667 -0.00650 -0.01328 3.06257 D26 -0.06960 -0.00021 -0.00564 -0.00813 -0.01387 -0.08347 D27 -0.30061 -0.00011 0.00425 -0.01592 -0.01173 -0.31235 D28 0.99328 0.00062 0.00278 -0.00039 0.00204 0.99533 D29 2.94201 -0.00038 -0.00360 -0.01141 -0.01519 2.92683 D30 2.95545 -0.00007 0.00514 -0.02014 -0.01495 2.94050 D31 -2.03384 0.00066 0.00367 -0.00461 -0.00117 -2.03501 D32 -0.08511 -0.00033 -0.00271 -0.01563 -0.01840 -0.10351 D33 -0.02164 0.00000 0.00369 0.00167 0.00532 -0.01632 D34 3.13092 0.00003 0.00388 0.00014 0.00401 3.13493 D35 3.12397 -0.00002 0.00262 0.00338 0.00595 3.12992 D36 -0.00665 0.00000 0.00280 0.00185 0.00463 -0.00202 D37 1.15795 -0.00036 -0.02507 -0.01914 -0.04412 1.11383 D38 -1.16068 -0.00078 -0.03171 -0.02640 -0.05793 -1.21861 D39 -2.94996 -0.00009 -0.02900 -0.02523 -0.05418 -3.00414 D40 1.01460 -0.00051 -0.03564 -0.03249 -0.06799 0.94661 D41 -0.98127 0.00017 -0.02631 -0.01905 -0.04537 -1.02665 D42 2.98328 -0.00026 -0.03294 -0.02631 -0.05918 2.92410 D43 -0.64471 0.00008 -0.02943 -0.01608 -0.04546 -0.69017 D44 1.51840 -0.00008 -0.02824 -0.01798 -0.04620 1.47220 D45 -2.84145 0.00029 -0.02657 -0.01078 -0.03747 -2.87892 D46 -0.29799 0.00024 0.03063 0.01998 0.05111 -0.24689 D47 1.74783 -0.00052 0.03229 0.01884 0.05123 1.79906 Item Value Threshold Converged? Maximum Force 0.001435 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.114388 0.001800 NO RMS Displacement 0.022696 0.001200 NO Predicted change in Energy=-1.099728D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.991813 -0.736248 0.649177 2 6 0 1.904637 -1.279299 0.050366 3 6 0 0.827284 -0.449225 -0.475357 4 6 0 0.955847 0.997685 -0.333892 5 6 0 2.140199 1.518770 0.344971 6 6 0 3.113698 0.698083 0.804576 7 1 0 -0.415887 -2.109046 -1.017489 8 1 0 3.799943 -1.359402 1.033175 9 1 0 1.799947 -2.358690 -0.058556 10 6 0 -0.329547 -1.029828 -0.950827 11 6 0 -0.050628 1.841656 -0.703443 12 1 0 2.208804 2.600617 0.462224 13 1 0 3.999656 1.083654 1.305053 14 1 0 -0.867566 1.565325 -1.360825 15 8 0 -1.588800 0.949369 0.591875 16 8 0 -1.214009 -1.286556 1.862826 17 16 0 -1.654382 -0.493642 0.755557 18 1 0 -0.056014 2.889259 -0.430400 19 1 0 -0.983937 -0.521089 -1.653803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354781 0.000000 3 C 2.456043 1.458115 0.000000 4 C 2.849229 2.496500 1.459482 0.000000 5 C 2.429587 2.823380 2.503935 1.461190 0.000000 6 C 1.447864 2.437355 2.860460 2.458087 1.353685 7 H 4.034200 2.685819 2.143452 3.464207 4.642297 8 H 1.090344 2.136473 3.455546 3.938733 3.392971 9 H 2.133951 1.089912 2.183084 3.471825 3.913222 10 C 3.698329 2.460935 1.378923 2.478640 3.778107 11 C 4.210893 3.759209 2.463917 1.364495 2.450133 12 H 3.432597 3.913553 3.476952 2.184741 1.090343 13 H 2.181276 3.398072 3.947597 3.458078 2.137443 14 H 4.922616 4.215265 2.777585 2.168327 3.458114 15 O 4.881251 4.179031 2.988731 2.708248 3.780293 16 O 4.411884 3.607079 3.214825 3.840782 4.628655 17 S 4.653741 3.712300 2.770521 3.197538 4.314768 18 H 4.857884 4.631648 3.453651 2.147377 2.702367 19 H 4.599630 3.438449 2.162040 2.794924 4.232770 6 7 8 9 10 6 C 0.000000 7 H 4.863934 0.000000 8 H 2.180925 4.747674 0.000000 9 H 3.437266 2.427302 2.488059 0.000000 10 C 4.233562 1.084716 4.593210 2.663976 0.000000 11 C 3.687118 3.979960 5.299954 4.635021 2.895585 12 H 2.134402 5.591017 4.305747 5.003309 4.649739 13 H 1.088147 5.923221 2.466237 4.306725 5.319568 14 H 4.614274 3.717915 6.005906 4.920307 2.681861 15 O 4.714008 3.649614 5.879092 4.780159 2.807645 16 O 4.877267 3.099952 5.082651 3.731637 2.960545 17 S 4.914997 2.699462 5.529582 4.009186 2.225855 18 H 4.046417 5.045516 5.921282 5.578873 3.962941 19 H 4.931593 1.802548 5.550506 3.697512 1.086837 11 12 13 14 15 11 C 0.000000 12 H 2.653269 0.000000 13 H 4.584040 2.493730 0.000000 14 H 1.084388 3.722820 5.570346 0.000000 15 O 2.200000 4.143094 5.635379 2.170856 0.000000 16 O 4.210096 5.365394 5.754242 4.318006 2.599066 17 S 3.186586 4.958295 5.895588 3.055732 1.453745 18 H 1.082614 2.451427 4.766599 1.810278 2.675379 19 H 2.712345 4.941277 6.013836 2.110096 2.751577 16 17 18 19 16 O 0.000000 17 S 1.431323 0.000000 18 H 4.902782 3.924958 0.000000 19 H 3.606321 2.501053 3.740084 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.482140 -1.227943 0.194502 2 6 0 1.366786 -1.410640 -0.552517 3 6 0 0.462500 -0.308312 -0.857866 4 6 0 0.797366 1.009647 -0.327831 5 6 0 2.000117 1.134636 0.492440 6 6 0 2.807628 0.075465 0.734403 7 1 0 -0.978040 -1.542735 -1.855578 8 1 0 3.161044 -2.052566 0.413445 9 1 0 1.108532 -2.391519 -0.951378 10 6 0 -0.735183 -0.547920 -1.497844 11 6 0 -0.045006 2.072587 -0.477546 12 1 0 2.222602 2.121501 0.899190 13 1 0 3.707190 0.166878 1.339793 14 1 0 -0.849934 2.115204 -1.202922 15 8 0 -1.780175 1.132012 0.494312 16 8 0 -1.828201 -1.389765 1.121590 17 16 0 -2.072050 -0.272794 0.260429 18 1 0 0.089270 2.997844 0.068278 19 1 0 -1.258964 0.226991 -2.051361 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6720478 0.8119085 0.6820066 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 341.0267203296 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pre_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.000728 0.001213 0.007113 Ang= -0.83 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) = -0.466133141055E-02 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9999 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 -0.000212204 -0.000662073 -0.000147216 2 6 0.000830409 -0.000278767 0.000445136 3 6 0.000002510 -0.000521842 0.000068935 4 6 0.000363114 0.001168127 -0.000071600 5 6 0.000756556 -0.000569631 0.000690203 6 6 -0.000216823 0.000908354 -0.000056641 7 1 -0.000621483 -0.000483900 0.000060211 8 1 0.000041275 0.000104201 0.000077483 9 1 -0.000119656 -0.000035824 0.000040636 10 6 0.003402754 -0.001238648 -0.004903950 11 6 -0.001673799 -0.000952911 0.000257801 12 1 -0.000092003 0.000038990 -0.000112368 13 1 0.000105138 -0.000100376 -0.000095041 14 1 0.000004186 0.000174814 0.000201916 15 8 0.000810234 0.000539778 -0.001315482 16 8 -0.000170384 -0.000018698 -0.000896495 17 16 -0.002735564 0.001775225 0.005436440 18 1 -0.000401823 0.000126758 0.000281047 19 1 -0.000072435 0.000026425 0.000038986 ------------------------------------------------------------------- Cartesian Forces: Max 0.005436440 RMS 0.001264803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005026974 RMS 0.000615564 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 16 17 18 DE= -1.09D-04 DEPred=-1.10D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 5.0454D+00 5.6228D-01 Trust test= 9.93D-01 RLast= 1.87D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 1 1 0 0 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00351 0.01100 0.01407 0.01658 0.01992 Eigenvalues --- 0.02060 0.02079 0.02126 0.02131 0.02158 Eigenvalues --- 0.02305 0.03217 0.04619 0.04947 0.05669 Eigenvalues --- 0.07556 0.08380 0.09676 0.10138 0.12190 Eigenvalues --- 0.13348 0.15985 0.16002 0.16014 0.16193 Eigenvalues --- 0.17570 0.19519 0.22004 0.22268 0.23012 Eigenvalues --- 0.24566 0.31730 0.32366 0.32533 0.32585 Eigenvalues --- 0.34640 0.34900 0.34944 0.35016 0.36380 Eigenvalues --- 0.38290 0.40632 0.44621 0.45161 0.46135 Eigenvalues --- 0.47639 0.50895 0.56480 0.908641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-1.77328172D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86564 0.29789 -0.16353 Iteration 1 RMS(Cart)= 0.00572297 RMS(Int)= 0.00007140 Iteration 2 RMS(Cart)= 0.00001833 RMS(Int)= 0.00006957 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006957 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56016 -0.00012 -0.00003 -0.00032 -0.00035 2.55982 R2 2.73607 0.00056 -0.00005 0.00113 0.00108 2.73715 R3 2.06045 0.00000 -0.00001 -0.00001 -0.00002 2.06043 R4 2.75544 0.00077 0.00028 0.00140 0.00169 2.75712 R5 2.05964 0.00004 0.00012 -0.00003 0.00008 2.05972 R6 2.75802 0.00109 -0.00013 0.00216 0.00202 2.76005 R7 2.60579 0.00067 0.00184 -0.00009 0.00178 2.60757 R8 2.76125 0.00050 0.00013 0.00093 0.00106 2.76231 R9 2.57852 0.00095 0.00210 0.00094 0.00301 2.58153 R10 2.55809 -0.00033 -0.00024 -0.00038 -0.00062 2.55748 R11 2.06045 0.00002 0.00000 -0.00011 -0.00011 2.06034 R12 2.05630 0.00001 -0.00004 0.00004 0.00000 2.05630 R13 2.04982 0.00053 -0.00003 0.00131 0.00127 2.05109 R14 4.20626 0.00503 0.00000 0.00000 0.00000 4.20626 R15 2.05382 0.00003 0.00020 -0.00066 -0.00046 2.05337 R16 2.04920 -0.00017 0.00027 -0.00073 -0.00047 2.04873 R17 4.15740 -0.00129 0.00000 0.00000 0.00000 4.15740 R18 2.04584 0.00020 0.00000 0.00036 0.00036 2.04620 R19 2.74718 -0.00022 0.00031 -0.00131 -0.00099 2.74618 R20 2.70481 -0.00074 -0.00010 -0.00035 -0.00045 2.70436 A1 2.10841 0.00008 -0.00008 0.00027 0.00020 2.10861 A2 2.11922 0.00009 -0.00016 0.00072 0.00056 2.11978 A3 2.05555 -0.00017 0.00024 -0.00099 -0.00075 2.05479 A4 2.12245 -0.00004 0.00008 -0.00039 -0.00031 2.12213 A5 2.11557 0.00011 -0.00028 0.00101 0.00073 2.11630 A6 2.04517 -0.00006 0.00020 -0.00062 -0.00042 2.04475 A7 2.05369 -0.00006 -0.00008 0.00029 0.00020 2.05388 A8 2.09958 0.00049 -0.00002 0.00139 0.00137 2.10095 A9 2.12322 -0.00043 0.00019 -0.00183 -0.00163 2.12159 A10 2.06006 -0.00031 -0.00006 -0.00075 -0.00081 2.05925 A11 2.11995 -0.00009 0.00041 -0.00155 -0.00117 2.11878 A12 2.09800 0.00039 -0.00042 0.00216 0.00176 2.09976 A13 2.12285 0.00023 0.00015 0.00031 0.00045 2.12329 A14 2.04294 -0.00026 0.00018 -0.00133 -0.00115 2.04180 A15 2.11739 0.00003 -0.00032 0.00101 0.00069 2.11807 A16 2.09857 0.00011 0.00002 0.00030 0.00032 2.09889 A17 2.05888 -0.00018 0.00022 -0.00103 -0.00081 2.05807 A18 2.12570 0.00007 -0.00025 0.00074 0.00049 2.12619 A19 2.10237 0.00042 -0.00020 0.00288 0.00264 2.10501 A20 1.70477 -0.00056 -0.00016 -0.00369 -0.00403 1.70074 A21 2.13065 -0.00001 0.00044 -0.00121 -0.00073 2.12992 A22 1.81255 0.00015 0.00028 -0.00492 -0.00451 1.80804 A23 1.95848 -0.00019 0.00000 0.00090 0.00089 1.95937 A24 1.59552 -0.00007 -0.00059 0.00290 0.00231 1.59783 A25 2.16792 0.00021 -0.00009 0.00025 0.00016 2.16807 A26 1.67639 0.00050 -0.00204 0.00009 -0.00210 1.67428 A27 2.13398 0.00000 0.00048 -0.00005 0.00041 2.13439 A28 1.29413 0.00011 -0.00087 0.00342 0.00254 1.29667 A29 1.97766 -0.00019 -0.00017 0.00011 -0.00007 1.97759 A30 1.81367 -0.00081 0.00091 -0.00686 -0.00584 1.80783 A31 2.09489 0.00056 0.00166 -0.00194 -0.00063 2.09426 A32 1.69708 -0.00043 0.00076 0.00059 0.00100 1.69808 A33 1.85093 -0.00032 -0.00016 -0.00336 -0.00351 1.84742 A34 2.24350 0.00076 0.00039 0.00427 0.00480 2.24830 D1 0.01445 0.00003 -0.00009 0.00056 0.00048 0.01493 D2 -3.12757 -0.00006 -0.00098 0.00191 0.00094 -3.12663 D3 -3.13178 0.00007 -0.00011 0.00072 0.00061 -3.13117 D4 0.00938 -0.00002 -0.00100 0.00207 0.00107 0.01045 D5 -0.00561 0.00014 -0.00064 0.00338 0.00274 -0.00287 D6 3.12669 0.00008 -0.00089 0.00380 0.00290 3.12959 D7 3.14046 0.00010 -0.00062 0.00322 0.00261 -3.14012 D8 -0.01042 0.00004 -0.00087 0.00363 0.00277 -0.00766 D9 -0.00155 -0.00022 0.00069 -0.00483 -0.00415 -0.00570 D10 -3.02111 -0.00019 -0.00014 -0.00336 -0.00347 -3.02458 D11 3.14046 -0.00014 0.00154 -0.00613 -0.00460 3.13586 D12 0.12089 -0.00011 0.00071 -0.00466 -0.00391 0.11698 D13 -0.01913 0.00026 -0.00057 0.00525 0.00468 -0.01445 D14 -3.05180 0.00036 0.00022 0.00659 0.00686 -3.04495 D15 2.99868 0.00029 0.00026 0.00400 0.00421 3.00290 D16 -0.03399 0.00039 0.00105 0.00535 0.00639 -0.02760 D17 -0.09180 0.00043 -0.00008 0.00029 0.00025 -0.09155 D18 1.84672 0.00039 0.00005 -0.00716 -0.00702 1.83970 D19 -2.75151 -0.00006 -0.00067 -0.00632 -0.00701 -2.75851 D20 -3.10641 0.00043 -0.00093 0.00165 0.00082 -3.10559 D21 -1.16789 0.00039 -0.00080 -0.00579 -0.00645 -1.17434 D22 0.51707 -0.00006 -0.00152 -0.00495 -0.00644 0.51063 D23 0.02848 -0.00010 -0.00013 -0.00158 -0.00170 0.02678 D24 -3.11757 -0.00008 0.00036 -0.00454 -0.00417 -3.12174 D25 3.06257 -0.00023 -0.00086 -0.00314 -0.00403 3.05854 D26 -0.08347 -0.00021 -0.00037 -0.00610 -0.00650 -0.08998 D27 -0.31235 0.00007 0.00326 -0.00465 -0.00142 -0.31377 D28 0.99533 0.00053 0.00083 -0.00046 0.00023 0.99555 D29 2.92683 -0.00011 0.00062 -0.00887 -0.00833 2.91850 D30 2.94050 0.00022 0.00404 -0.00309 0.00097 2.94147 D31 -2.03501 0.00068 0.00161 0.00110 0.00261 -2.03240 D32 -0.10351 0.00004 0.00140 -0.00732 -0.00595 -0.10945 D33 -0.01632 -0.00010 0.00075 -0.00280 -0.00206 -0.01838 D34 3.13493 -0.00004 0.00100 -0.00322 -0.00223 3.13270 D35 3.12992 -0.00012 0.00024 0.00029 0.00052 3.13043 D36 -0.00202 -0.00006 0.00049 -0.00013 0.00035 -0.00166 D37 1.11383 0.00022 -0.00399 0.00502 0.00107 1.11490 D38 -1.21861 -0.00028 -0.00477 0.00139 -0.00331 -1.22192 D39 -3.00414 0.00051 -0.00420 0.00508 0.00091 -3.00324 D40 0.94661 0.00001 -0.00497 0.00144 -0.00347 0.94313 D41 -1.02665 0.00031 -0.00431 0.00617 0.00187 -1.02478 D42 2.92410 -0.00019 -0.00509 0.00254 -0.00251 2.92159 D43 -0.69017 -0.00011 -0.00554 -0.00089 -0.00641 -0.69658 D44 1.47220 -0.00004 -0.00497 -0.00087 -0.00584 1.46636 D45 -2.87892 -0.00005 -0.00548 0.00123 -0.00430 -2.88322 D46 -0.24689 0.00004 0.00526 -0.00160 0.00385 -0.24304 D47 1.79906 -0.00040 0.00589 -0.00335 0.00258 1.80165 Item Value Threshold Converged? Maximum Force 0.001064 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.021669 0.001800 NO RMS Displacement 0.005725 0.001200 NO Predicted change in Energy=-2.332508D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.989684 -0.736491 0.653728 2 6 0 1.902512 -1.279817 0.055574 3 6 0 0.827496 -0.448911 -0.476063 4 6 0 0.956745 0.999165 -0.336107 5 6 0 2.142479 1.519642 0.342017 6 6 0 3.114500 0.698770 0.803456 7 1 0 -0.421305 -2.107159 -1.021918 8 1 0 3.796306 -1.359123 1.041697 9 1 0 1.794717 -2.359420 -0.048556 10 6 0 -0.329745 -1.027680 -0.955489 11 6 0 -0.052647 1.842695 -0.704584 12 1 0 2.213127 2.601820 0.454357 13 1 0 4.002125 1.083798 1.301388 14 1 0 -0.870234 1.565330 -1.360315 15 8 0 -1.583390 0.947943 0.597816 16 8 0 -1.206851 -1.298023 1.855200 17 16 0 -1.649144 -0.495117 0.756233 18 1 0 -0.062448 2.889181 -0.426669 19 1 0 -0.982868 -0.515210 -1.656553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354597 0.000000 3 C 2.456458 1.459007 0.000000 4 C 2.850459 2.498329 1.460554 0.000000 5 C 2.430032 2.824288 2.504723 1.461750 0.000000 6 C 1.448437 2.437836 2.860896 2.458606 1.353359 7 H 4.039971 2.691767 2.146451 3.466787 4.646181 8 H 1.090334 2.136629 3.456286 3.939920 3.392931 9 H 2.134256 1.089957 2.183649 3.473467 3.914155 10 C 3.700402 2.463492 1.379866 2.479273 3.779453 11 C 4.213430 3.761724 2.465427 1.366086 2.453226 12 H 3.433236 3.914411 3.477443 2.184452 1.090285 13 H 2.181273 3.398102 3.948011 3.458741 2.137436 14 H 4.924806 4.217549 2.778732 2.169653 3.460702 15 O 4.873752 4.172344 2.986099 2.706866 3.778144 16 O 4.401109 3.592649 3.208480 3.841881 4.631088 17 S 4.646235 3.704179 2.766665 3.196365 4.313611 18 H 4.860891 4.634023 3.455039 2.149213 2.707068 19 H 4.600819 3.441137 2.162260 2.792670 4.231158 6 7 8 9 10 6 C 0.000000 7 H 4.868998 0.000000 8 H 2.180949 4.754609 0.000000 9 H 3.438063 2.433479 2.489097 0.000000 10 C 4.235249 1.085390 4.595965 2.666345 0.000000 11 C 3.689657 3.979693 5.302412 4.636906 2.894614 12 H 2.134466 5.594113 4.305867 5.004187 4.650498 13 H 1.088146 5.928464 2.465291 4.307057 5.321365 14 H 4.616376 3.715270 6.008217 4.922025 2.679499 15 O 4.708986 3.647963 5.870325 4.771588 2.808464 16 O 4.875184 3.090242 5.069231 3.709483 2.956751 17 S 4.911201 2.695940 5.520953 3.997936 2.225855 18 H 4.050198 5.044454 5.924033 5.580309 3.961427 19 H 4.930904 1.803446 5.552769 3.701586 1.086594 11 12 13 14 15 11 C 0.000000 12 H 2.655776 0.000000 13 H 4.587049 2.494467 0.000000 14 H 1.084141 3.724843 5.572828 0.000000 15 O 2.200000 4.143601 5.631292 2.173484 0.000000 16 O 4.212931 5.372838 5.754407 4.318754 2.601376 17 S 3.185617 4.959767 5.892962 3.054819 1.453218 18 H 1.082805 2.457035 4.771409 1.810192 2.670438 19 H 2.707632 4.938238 6.013018 2.104540 2.753838 16 17 18 19 16 O 0.000000 17 S 1.431087 0.000000 18 H 4.904005 3.920502 0.000000 19 H 3.604910 2.503171 3.734925 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.476192 -1.232571 0.193920 2 6 0 1.359585 -1.412313 -0.551609 3 6 0 0.459673 -0.305850 -0.859181 4 6 0 0.798386 1.011887 -0.328087 5 6 0 2.003612 1.132582 0.490189 6 6 0 2.807958 0.071123 0.730841 7 1 0 -0.989230 -1.532423 -1.860903 8 1 0 3.152253 -2.059104 0.414405 9 1 0 1.095768 -2.392927 -0.947592 10 6 0 -0.739032 -0.539275 -1.501559 11 6 0 -0.045325 2.076349 -0.473905 12 1 0 2.230656 2.119548 0.894009 13 1 0 3.710098 0.159681 1.332807 14 1 0 -0.851914 2.120462 -1.196974 15 8 0 -1.774505 1.131455 0.504415 16 8 0 -1.825122 -1.397685 1.111087 17 16 0 -2.068928 -0.271008 0.263050 18 1 0 0.086349 2.998675 0.077858 19 1 0 -1.260409 0.240454 -2.050080 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6699514 0.8137851 0.6826402 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 341.0542724813 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pre_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001515 -0.000556 0.000553 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.468441362068E-02 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9999 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 -0.000152775 -0.000283823 -0.000112803 2 6 0.000136917 0.000130921 0.000039553 3 6 -0.000370381 -0.000481970 -0.000282228 4 6 -0.000628146 0.001379287 -0.000317648 5 6 0.000033684 -0.000446598 0.000075234 6 6 -0.000118540 0.000381449 -0.000015955 7 1 -0.000303538 -0.000047570 -0.000005044 8 1 0.000003782 0.000073593 0.000071377 9 1 -0.000102803 0.000026107 0.000011229 10 6 0.004277786 -0.001132719 -0.004090620 11 6 -0.000347850 -0.001991072 0.001349436 12 1 -0.000081274 0.000053123 -0.000026355 13 1 0.000070700 -0.000068090 -0.000064857 14 1 0.000075017 0.000119111 0.000122151 15 8 0.000855754 0.000729089 -0.001289595 16 8 -0.000176123 0.000105559 -0.000725906 17 16 -0.002978701 0.001478002 0.005308189 18 1 -0.000136483 -0.000007459 0.000062981 19 1 -0.000057026 -0.000016940 -0.000109139 ------------------------------------------------------------------- Cartesian Forces: Max 0.005308189 RMS 0.001246274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005176146 RMS 0.000593604 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= -2.31D-05 DEPred=-2.33D-05 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 3.05D-02 DXNew= 5.0454D+00 9.1649D-02 Trust test= 9.90D-01 RLast= 3.05D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 1 1 0 0 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00374 0.01085 0.01423 0.01659 0.01927 Eigenvalues --- 0.02042 0.02088 0.02126 0.02127 0.02157 Eigenvalues --- 0.02240 0.03260 0.04627 0.05044 0.05637 Eigenvalues --- 0.07042 0.08379 0.09329 0.10092 0.11556 Eigenvalues --- 0.13279 0.15740 0.15993 0.16007 0.16105 Eigenvalues --- 0.17428 0.19358 0.21999 0.22199 0.22847 Eigenvalues --- 0.24445 0.31733 0.32278 0.32520 0.32670 Eigenvalues --- 0.34722 0.34895 0.34969 0.35018 0.36463 Eigenvalues --- 0.37875 0.40608 0.44870 0.44976 0.46361 Eigenvalues --- 0.47609 0.53254 0.70431 0.908461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-7.14116948D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.46087 -0.29155 -0.35452 0.18521 Iteration 1 RMS(Cart)= 0.00306548 RMS(Int)= 0.00007455 Iteration 2 RMS(Cart)= 0.00000679 RMS(Int)= 0.00007434 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007434 Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55982 -0.00014 -0.00013 -0.00046 -0.00059 2.55922 R2 2.73715 0.00016 0.00053 0.00002 0.00055 2.73770 R3 2.06043 -0.00001 0.00001 -0.00006 -0.00005 2.06038 R4 2.75712 -0.00012 0.00047 -0.00043 0.00004 2.75717 R5 2.05972 -0.00002 -0.00009 -0.00003 -0.00012 2.05960 R6 2.76005 0.00022 0.00105 0.00023 0.00127 2.76132 R7 2.60757 -0.00068 -0.00130 0.00052 -0.00082 2.60675 R8 2.76231 -0.00020 0.00031 -0.00052 -0.00021 2.76210 R9 2.58153 -0.00109 -0.00104 -0.00094 -0.00195 2.57958 R10 2.55748 -0.00018 -0.00002 -0.00071 -0.00073 2.55675 R11 2.06034 0.00004 -0.00006 0.00016 0.00010 2.06044 R12 2.05630 0.00000 0.00005 -0.00004 0.00000 2.05630 R13 2.05109 0.00007 0.00065 -0.00002 0.00063 2.05172 R14 4.20626 0.00518 0.00000 0.00000 0.00000 4.20626 R15 2.05337 0.00010 -0.00049 0.00080 0.00031 2.05367 R16 2.04873 -0.00016 -0.00054 -0.00007 -0.00061 2.04812 R17 4.15740 -0.00130 0.00000 0.00000 0.00000 4.15740 R18 2.04620 0.00001 0.00016 0.00031 0.00047 2.04667 R19 2.74618 -0.00014 -0.00086 0.00034 -0.00052 2.74566 R20 2.70436 -0.00067 -0.00008 -0.00084 -0.00092 2.70344 A1 2.10861 -0.00001 0.00017 -0.00020 -0.00004 2.10856 A2 2.11978 0.00009 0.00044 0.00043 0.00087 2.12065 A3 2.05479 -0.00008 -0.00060 -0.00023 -0.00083 2.05396 A4 2.12213 -0.00001 -0.00022 0.00029 0.00006 2.12220 A5 2.11630 0.00010 0.00065 0.00025 0.00090 2.11720 A6 2.04475 -0.00009 -0.00043 -0.00054 -0.00097 2.04378 A7 2.05388 0.00003 0.00016 -0.00007 0.00011 2.05400 A8 2.10095 0.00021 0.00054 -0.00026 0.00029 2.10124 A9 2.12159 -0.00024 -0.00085 0.00007 -0.00080 2.12079 A10 2.05925 -0.00009 -0.00029 -0.00042 -0.00072 2.05853 A11 2.11878 0.00005 -0.00091 0.00018 -0.00070 2.11808 A12 2.09976 0.00003 0.00119 0.00008 0.00125 2.10101 A13 2.12329 0.00010 0.00005 0.00056 0.00062 2.12392 A14 2.04180 -0.00014 -0.00076 -0.00048 -0.00125 2.04055 A15 2.11807 0.00004 0.00070 -0.00008 0.00062 2.11869 A16 2.09889 -0.00002 0.00012 -0.00018 -0.00006 2.09883 A17 2.05807 -0.00007 -0.00062 -0.00017 -0.00079 2.05727 A18 2.12619 0.00009 0.00050 0.00035 0.00085 2.12704 A19 2.10501 0.00028 0.00134 0.00126 0.00260 2.10761 A20 1.70074 -0.00032 -0.00163 0.00072 -0.00073 1.70001 A21 2.12992 -0.00006 -0.00085 0.00065 -0.00024 2.12968 A22 1.80804 0.00023 -0.00262 -0.00117 -0.00391 1.80412 A23 1.95937 -0.00013 0.00054 -0.00171 -0.00116 1.95821 A24 1.59783 -0.00010 0.00189 -0.00014 0.00176 1.59959 A25 2.16807 0.00011 0.00012 0.00074 0.00086 2.16894 A26 1.67428 0.00080 0.00114 0.00167 0.00297 1.67725 A27 2.13439 -0.00004 -0.00038 0.00056 0.00020 2.13459 A28 1.29667 0.00004 0.00246 -0.00156 0.00092 1.29759 A29 1.97759 -0.00008 0.00023 -0.00134 -0.00110 1.97650 A30 1.80783 -0.00078 -0.00383 0.00017 -0.00379 1.80404 A31 2.09426 0.00030 -0.00202 -0.00131 -0.00295 2.09131 A32 1.69808 -0.00070 -0.00026 0.00114 0.00126 1.69934 A33 1.84742 -0.00002 -0.00161 -0.00127 -0.00290 1.84452 A34 2.24830 0.00052 0.00199 0.00330 0.00514 2.25345 D1 0.01493 0.00000 0.00037 0.00014 0.00050 0.01543 D2 -3.12663 -0.00008 0.00160 0.00081 0.00240 -3.12424 D3 -3.13117 0.00004 0.00046 -0.00120 -0.00074 -3.13191 D4 0.01045 -0.00004 0.00169 -0.00053 0.00116 0.01161 D5 -0.00287 0.00011 0.00203 0.00112 0.00315 0.00028 D6 3.12959 0.00007 0.00240 0.00072 0.00313 3.13272 D7 -3.14012 0.00008 0.00194 0.00241 0.00434 -3.13578 D8 -0.00766 0.00003 0.00231 0.00201 0.00431 -0.00334 D9 -0.00570 -0.00017 -0.00293 -0.00089 -0.00381 -0.00951 D10 -3.02458 -0.00019 -0.00157 0.00146 -0.00014 -3.02472 D11 3.13586 -0.00010 -0.00412 -0.00153 -0.00564 3.13023 D12 0.11698 -0.00012 -0.00275 0.00082 -0.00196 0.11502 D13 -0.01445 0.00024 0.00315 0.00045 0.00360 -0.01085 D14 -3.04495 0.00028 0.00321 0.00214 0.00530 -3.03964 D15 3.00290 0.00029 0.00187 -0.00196 -0.00003 3.00287 D16 -0.02760 0.00032 0.00193 -0.00027 0.00167 -0.02593 D17 -0.09155 0.00026 0.00039 -0.00045 -0.00009 -0.09164 D18 1.83970 0.00042 -0.00340 -0.00092 -0.00441 1.83529 D19 -2.75851 0.00008 -0.00235 -0.00050 -0.00283 -2.76134 D20 -3.10559 0.00023 0.00174 0.00201 0.00366 -3.10193 D21 -1.17434 0.00039 -0.00205 0.00153 -0.00066 -1.17500 D22 0.51063 0.00005 -0.00100 0.00196 0.00092 0.51155 D23 0.02678 -0.00014 -0.00092 0.00079 -0.00014 0.02664 D24 -3.12174 -0.00007 -0.00262 0.00105 -0.00159 -3.12332 D25 3.05854 -0.00017 -0.00112 -0.00087 -0.00196 3.05658 D26 -0.08998 -0.00010 -0.00282 -0.00061 -0.00340 -0.09337 D27 -0.31377 0.00002 -0.00455 0.00040 -0.00412 -0.31789 D28 0.99555 0.00060 -0.00080 -0.00041 -0.00106 0.99449 D29 2.91850 0.00020 -0.00480 0.00118 -0.00355 2.91495 D30 2.94147 0.00006 -0.00439 0.00215 -0.00225 2.93922 D31 -2.03240 0.00064 -0.00064 0.00134 0.00081 -2.03159 D32 -0.10945 0.00024 -0.00464 0.00293 -0.00168 -0.11113 D33 -0.01838 -0.00004 -0.00170 -0.00158 -0.00327 -0.02166 D34 3.13270 0.00001 -0.00208 -0.00116 -0.00324 3.12946 D35 3.13043 -0.00012 0.00007 -0.00185 -0.00176 3.12867 D36 -0.00166 -0.00007 -0.00031 -0.00143 -0.00173 -0.00339 D37 1.11490 -0.00002 0.00426 -0.00025 0.00396 1.11886 D38 -1.22192 -0.00024 0.00288 -0.00401 -0.00120 -1.22312 D39 -3.00324 0.00023 0.00424 0.00100 0.00524 -2.99800 D40 0.94313 0.00001 0.00286 -0.00275 0.00007 0.94320 D41 -1.02478 0.00009 0.00497 -0.00097 0.00399 -1.02079 D42 2.92159 -0.00012 0.00359 -0.00473 -0.00118 2.92041 D43 -0.69658 0.00010 0.00254 0.00123 0.00375 -0.69284 D44 1.46636 -0.00001 0.00214 0.00164 0.00380 1.47015 D45 -2.88322 0.00008 0.00359 -0.00004 0.00358 -2.87964 D46 -0.24304 0.00003 -0.00330 -0.00071 -0.00423 -0.24727 D47 1.80165 -0.00039 -0.00461 0.00046 -0.00419 1.79746 Item Value Threshold Converged? Maximum Force 0.001224 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.010969 0.001800 NO RMS Displacement 0.003066 0.001200 NO Predicted change in Energy=-7.463786D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.988613 -0.736609 0.655244 2 6 0 1.901597 -1.279735 0.057335 3 6 0 0.828419 -0.448668 -0.477817 4 6 0 0.957196 1.000066 -0.337206 5 6 0 2.143110 1.519690 0.341018 6 6 0 3.115103 0.699113 0.801916 7 1 0 -0.424670 -2.106018 -1.022270 8 1 0 3.793944 -1.358677 1.046703 9 1 0 1.790611 -2.359310 -0.042985 10 6 0 -0.328793 -1.026496 -0.957206 11 6 0 -0.053115 1.841865 -0.703300 12 1 0 2.213589 2.602051 0.452194 13 1 0 4.004412 1.083482 1.297350 14 1 0 -0.869707 1.565761 -1.360265 15 8 0 -1.585383 0.947758 0.597749 16 8 0 -1.201047 -1.302116 1.850964 17 16 0 -1.645951 -0.495199 0.756635 18 1 0 -0.065453 2.887774 -0.422364 19 1 0 -0.981417 -0.513340 -1.658486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354283 0.000000 3 C 2.456252 1.459031 0.000000 4 C 2.850904 2.499009 1.461227 0.000000 5 C 2.429917 2.824108 2.504663 1.461640 0.000000 6 C 1.448727 2.437793 2.860776 2.458604 1.352976 7 H 4.042256 2.694403 2.147899 3.467943 4.647344 8 H 1.090306 2.136833 3.456388 3.940307 3.392380 9 H 2.134453 1.089892 2.182991 3.473695 3.913867 10 C 3.699893 2.463344 1.379434 2.478936 3.778724 11 C 4.212633 3.760831 2.464646 1.365056 2.453121 12 H 3.433445 3.914271 3.477140 2.183583 1.090336 13 H 2.181027 3.397685 3.947864 3.458939 2.137591 14 H 4.924410 4.217412 2.778537 2.168925 3.460283 15 O 4.874611 4.172865 2.988860 2.709535 3.780830 16 O 4.393494 3.583854 3.204735 3.840070 4.628813 17 S 4.641954 3.699948 2.765600 3.195102 4.311554 18 H 4.860526 4.633306 3.454551 2.148605 2.707796 19 H 4.600471 3.441391 2.161866 2.791845 4.230118 6 7 8 9 10 6 C 0.000000 7 H 4.870976 0.000000 8 H 2.180653 4.757717 0.000000 9 H 3.438326 2.435288 2.490387 0.000000 10 C 4.234697 1.085723 4.595972 2.665346 0.000000 11 C 3.689059 3.978137 5.301494 4.635214 2.892743 12 H 2.134527 5.594674 4.305616 5.003920 4.649352 13 H 1.088148 5.930456 2.463993 4.306997 5.320874 14 H 4.615714 3.714063 6.007951 4.921250 2.678590 15 O 4.711483 3.646542 5.870125 4.769127 2.809730 16 O 4.871813 3.082936 5.059641 3.695230 2.953406 17 S 4.908774 2.692725 5.515632 3.990522 2.225855 18 H 4.050313 5.042508 5.923297 5.578602 3.959409 19 H 4.930019 1.803154 5.553081 3.701566 1.086757 11 12 13 14 15 11 C 0.000000 12 H 2.655371 0.000000 13 H 4.587076 2.495473 0.000000 14 H 1.083817 3.723657 5.572482 0.000000 15 O 2.200000 4.146090 5.635040 2.174382 0.000000 16 O 4.210300 5.372040 5.752770 4.318159 2.603880 17 S 3.182829 4.957993 5.891622 3.054730 1.452941 18 H 1.083053 2.457748 4.772493 1.809476 2.667299 19 H 2.705756 4.936466 6.012096 2.103349 2.755028 16 17 18 19 16 O 0.000000 17 S 1.430598 0.000000 18 H 4.900283 3.915676 0.000000 19 H 3.603698 2.504943 3.732903 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.474141 -1.232910 0.193939 2 6 0 1.357312 -1.412116 -0.550817 3 6 0 0.459387 -0.304655 -0.860709 4 6 0 0.798059 1.013332 -0.328360 5 6 0 2.003750 1.132683 0.489231 6 6 0 2.808191 0.071480 0.728530 7 1 0 -0.994295 -1.529463 -1.860773 8 1 0 3.148843 -2.059778 0.417174 9 1 0 1.089838 -2.392985 -0.943523 10 6 0 -0.739491 -0.536807 -1.502298 11 6 0 -0.046966 2.075799 -0.471443 12 1 0 2.231008 2.119950 0.892331 13 1 0 3.712361 0.159446 1.327533 14 1 0 -0.852668 2.121678 -1.194908 15 8 0 -1.777042 1.131789 0.506148 16 8 0 -1.820179 -1.401518 1.106724 17 16 0 -2.066589 -0.271413 0.264848 18 1 0 0.082272 2.996918 0.083390 19 1 0 -1.260477 0.243847 -2.050197 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6699346 0.8148108 0.6830777 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 341.0998353249 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pre_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000448 -0.000236 -0.000142 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) = -0.469622906178E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9999 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 0.000070626 -0.000080805 0.000032366 2 6 -0.000092742 0.000037960 -0.000067500 3 6 -0.000291349 -0.000146769 -0.000055012 4 6 -0.000090022 0.000213360 -0.000036542 5 6 -0.000082043 -0.000024442 -0.000106288 6 6 0.000108604 0.000045177 0.000077806 7 1 -0.000048082 0.000110536 -0.000037027 8 1 -0.000005134 0.000009451 0.000022161 9 1 0.000007991 -0.000039657 -0.000030831 10 6 0.003920285 -0.001390556 -0.004340634 11 6 -0.000898638 -0.000999129 0.001098536 12 1 -0.000000555 0.000062947 0.000019851 13 1 0.000020132 -0.000009439 -0.000019256 14 1 -0.000090867 0.000020396 0.000061938 15 8 0.001064665 0.000551353 -0.001117216 16 8 -0.000106261 0.000151776 -0.000422925 17 16 -0.003354291 0.001540176 0.004988078 18 1 -0.000084242 -0.000040367 -0.000005436 19 1 -0.000048077 -0.000011969 -0.000062070 ------------------------------------------------------------------- Cartesian Forces: Max 0.004988078 RMS 0.001190910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005366113 RMS 0.000586788 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 16 17 18 19 20 DE= -1.18D-05 DEPred=-7.46D-06 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 5.0454D+00 6.9857D-02 Trust test= 1.58D+00 RLast= 2.33D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 1 1 0 0 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00370 0.01030 0.01440 0.01664 0.01891 Eigenvalues --- 0.02034 0.02081 0.02123 0.02127 0.02164 Eigenvalues --- 0.02250 0.03292 0.04656 0.05001 0.05796 Eigenvalues --- 0.06392 0.08381 0.08794 0.10073 0.11115 Eigenvalues --- 0.13341 0.15211 0.15994 0.16010 0.16091 Eigenvalues --- 0.16971 0.19127 0.21999 0.22151 0.22708 Eigenvalues --- 0.24509 0.31658 0.32254 0.32531 0.32787 Eigenvalues --- 0.34769 0.34876 0.35002 0.35042 0.36213 Eigenvalues --- 0.38671 0.40583 0.44748 0.45197 0.46446 Eigenvalues --- 0.48904 0.53292 0.65339 0.881411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.29805922D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22392 -0.17707 -0.04677 -0.02686 0.02678 Iteration 1 RMS(Cart)= 0.00126486 RMS(Int)= 0.00001238 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00001233 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001233 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55922 0.00010 -0.00013 0.00023 0.00009 2.55932 R2 2.73770 0.00009 0.00020 0.00011 0.00031 2.73801 R3 2.06038 0.00000 -0.00001 0.00000 -0.00002 2.06036 R4 2.75717 -0.00002 0.00003 -0.00003 -0.00001 2.75716 R5 2.05960 0.00004 -0.00004 0.00014 0.00009 2.05969 R6 2.76132 0.00000 0.00045 -0.00018 0.00027 2.76159 R7 2.60675 -0.00044 -0.00035 -0.00036 -0.00072 2.60603 R8 2.76210 0.00000 0.00002 -0.00006 -0.00004 2.76206 R9 2.57958 -0.00009 -0.00058 0.00028 -0.00030 2.57928 R10 2.55675 0.00013 -0.00014 0.00027 0.00013 2.55688 R11 2.06044 0.00006 0.00004 0.00016 0.00020 2.06063 R12 2.05630 0.00000 0.00001 -0.00001 0.00000 2.05630 R13 2.05172 -0.00010 0.00017 -0.00034 -0.00017 2.05155 R14 4.20626 0.00537 0.00000 0.00000 0.00000 4.20626 R15 2.05367 0.00006 0.00008 0.00020 0.00028 2.05395 R16 2.04812 0.00003 -0.00017 0.00016 -0.00001 2.04811 R17 4.15740 -0.00125 0.00000 0.00000 0.00000 4.15740 R18 2.04667 -0.00004 0.00013 -0.00008 0.00006 2.04673 R19 2.74566 -0.00018 -0.00014 -0.00061 -0.00076 2.74490 R20 2.70344 -0.00044 -0.00023 -0.00047 -0.00070 2.70274 A1 2.10856 -0.00002 0.00003 -0.00008 -0.00006 2.10851 A2 2.12065 0.00002 0.00025 0.00004 0.00029 2.12094 A3 2.05396 0.00000 -0.00028 0.00004 -0.00024 2.05372 A4 2.12220 0.00001 -0.00003 0.00009 0.00006 2.12226 A5 2.11720 0.00000 0.00028 -0.00012 0.00016 2.11736 A6 2.04378 -0.00001 -0.00025 0.00003 -0.00022 2.04357 A7 2.05400 0.00003 0.00006 -0.00003 0.00004 2.05403 A8 2.10124 0.00016 0.00028 0.00006 0.00033 2.10157 A9 2.12079 -0.00018 -0.00043 0.00008 -0.00035 2.12044 A10 2.05853 0.00001 -0.00020 0.00011 -0.00010 2.05843 A11 2.11808 0.00006 -0.00040 -0.00012 -0.00051 2.11757 A12 2.10101 -0.00007 0.00056 0.00007 0.00061 2.10162 A13 2.12392 0.00001 0.00012 0.00002 0.00015 2.12406 A14 2.04055 0.00000 -0.00032 0.00008 -0.00025 2.04030 A15 2.11869 -0.00001 0.00020 -0.00010 0.00010 2.11878 A16 2.09883 -0.00004 0.00000 -0.00010 -0.00010 2.09874 A17 2.05727 0.00001 -0.00026 0.00005 -0.00021 2.05706 A18 2.12704 0.00003 0.00026 0.00005 0.00031 2.12735 A19 2.10761 0.00010 0.00087 0.00008 0.00096 2.10857 A20 1.70001 -0.00030 -0.00039 0.00051 0.00016 1.70017 A21 2.12968 -0.00001 -0.00014 0.00018 0.00003 2.12971 A22 1.80412 0.00039 -0.00084 -0.00006 -0.00092 1.80321 A23 1.95821 -0.00006 -0.00038 -0.00048 -0.00086 1.95734 A24 1.59959 -0.00017 0.00038 0.00000 0.00039 1.59997 A25 2.16894 0.00006 0.00028 0.00025 0.00053 2.16946 A26 1.67725 0.00065 0.00117 0.00078 0.00198 1.67923 A27 2.13459 -0.00001 0.00001 0.00027 0.00028 2.13486 A28 1.29759 0.00002 0.00007 -0.00096 -0.00088 1.29671 A29 1.97650 -0.00006 -0.00031 -0.00047 -0.00078 1.97571 A30 1.80404 -0.00063 -0.00113 -0.00046 -0.00161 1.80244 A31 2.09131 0.00049 -0.00114 -0.00031 -0.00138 2.08992 A32 1.69934 -0.00073 0.00003 0.00044 0.00053 1.69986 A33 1.84452 0.00012 -0.00056 -0.00097 -0.00153 1.84299 A34 2.25345 0.00030 0.00104 0.00096 0.00197 2.25542 D1 0.01543 -0.00002 0.00009 -0.00037 -0.00028 0.01515 D2 -3.12424 -0.00012 0.00067 -0.00120 -0.00053 -3.12477 D3 -3.13191 0.00004 -0.00018 -0.00012 -0.00031 -3.13222 D4 0.01161 -0.00006 0.00039 -0.00096 -0.00056 0.01105 D5 0.00028 0.00008 0.00090 0.00022 0.00112 0.00140 D6 3.13272 0.00005 0.00091 0.00067 0.00159 3.13430 D7 -3.13578 0.00003 0.00116 -0.00001 0.00115 -3.13463 D8 -0.00334 -0.00001 0.00117 0.00044 0.00161 -0.00173 D9 -0.00951 -0.00013 -0.00085 0.00006 -0.00079 -0.01031 D10 -3.02472 -0.00020 0.00000 -0.00092 -0.00093 -3.02565 D11 3.13023 -0.00003 -0.00141 0.00086 -0.00054 3.12968 D12 0.11502 -0.00010 -0.00056 -0.00012 -0.00068 0.11434 D13 -0.01085 0.00021 0.00067 0.00037 0.00104 -0.00981 D14 -3.03964 0.00023 0.00108 -0.00015 0.00093 -3.03872 D15 3.00287 0.00031 -0.00014 0.00136 0.00123 3.00409 D16 -0.02593 0.00032 0.00028 0.00084 0.00112 -0.02482 D17 -0.09164 0.00021 -0.00023 0.00090 0.00067 -0.09097 D18 1.83529 0.00052 -0.00119 0.00121 0.00000 1.83529 D19 -2.76134 0.00013 -0.00101 0.00158 0.00057 -2.76077 D20 -3.10193 0.00012 0.00062 -0.00011 0.00050 -3.10144 D21 -1.17500 0.00044 -0.00035 0.00020 -0.00017 -1.17517 D22 0.51155 0.00004 -0.00017 0.00057 0.00040 0.51195 D23 0.02664 -0.00016 0.00028 -0.00052 -0.00024 0.02639 D24 -3.12332 -0.00006 -0.00023 -0.00027 -0.00050 -3.12382 D25 3.05658 -0.00016 -0.00020 -0.00002 -0.00021 3.05638 D26 -0.09337 -0.00007 -0.00070 0.00023 -0.00046 -0.09384 D27 -0.31789 0.00008 -0.00127 -0.00012 -0.00138 -0.31927 D28 0.99449 0.00054 -0.00041 -0.00077 -0.00115 0.99334 D29 2.91495 0.00022 -0.00095 -0.00069 -0.00163 2.91332 D30 2.93922 0.00009 -0.00079 -0.00066 -0.00145 2.93777 D31 -2.03159 0.00055 0.00007 -0.00130 -0.00122 -2.03281 D32 -0.11113 0.00023 -0.00048 -0.00122 -0.00170 -0.11283 D33 -0.02166 0.00001 -0.00107 0.00023 -0.00084 -0.02250 D34 3.12946 0.00005 -0.00108 -0.00024 -0.00132 3.12814 D35 3.12867 -0.00009 -0.00054 -0.00003 -0.00057 3.12811 D36 -0.00339 -0.00005 -0.00055 -0.00050 -0.00105 -0.00444 D37 1.11886 -0.00006 0.00256 -0.00050 0.00206 1.12092 D38 -1.22312 -0.00008 0.00163 -0.00137 0.00025 -1.22288 D39 -2.99800 0.00006 0.00309 -0.00024 0.00285 -2.99515 D40 0.94320 0.00004 0.00216 -0.00110 0.00104 0.94424 D41 -1.02079 0.00001 0.00268 -0.00074 0.00194 -1.01885 D42 2.92041 -0.00001 0.00175 -0.00161 0.00013 2.92055 D43 -0.69284 0.00012 0.00244 0.00000 0.00243 -0.69040 D44 1.47015 0.00000 0.00240 0.00010 0.00250 1.47266 D45 -2.87964 0.00008 0.00232 -0.00044 0.00189 -2.87775 D46 -0.24727 0.00013 -0.00275 0.00052 -0.00226 -0.24953 D47 1.79746 -0.00025 -0.00290 0.00012 -0.00279 1.79467 Item Value Threshold Converged? Maximum Force 0.000442 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.005191 0.001800 NO RMS Displacement 0.001265 0.001200 NO Predicted change in Energy=-1.633903D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.988876 -0.736768 0.655771 2 6 0 1.901539 -1.279844 0.058287 3 6 0 0.828586 -0.448749 -0.477265 4 6 0 0.957351 1.000131 -0.336685 5 6 0 2.143718 1.519695 0.340747 6 6 0 3.116050 0.699182 0.801246 7 1 0 -0.425634 -2.105272 -1.022253 8 1 0 3.794026 -1.358665 1.047854 9 1 0 1.790075 -2.359454 -0.041670 10 6 0 -0.328272 -1.025975 -0.957138 11 6 0 -0.053502 1.841218 -0.702330 12 1 0 2.214277 2.602208 0.451414 13 1 0 4.006330 1.083418 1.295039 14 1 0 -0.869858 1.565450 -1.359725 15 8 0 -1.588130 0.947807 0.596414 16 8 0 -1.200555 -1.302469 1.848992 17 16 0 -1.646286 -0.494761 0.756070 18 1 0 -0.067258 2.886889 -0.420459 19 1 0 -0.980272 -0.512647 -1.659101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354334 0.000000 3 C 2.456335 1.459028 0.000000 4 C 2.851119 2.499156 1.461368 0.000000 5 C 2.430053 2.824155 2.504694 1.461618 0.000000 6 C 1.448893 2.437944 2.860914 2.458747 1.353044 7 H 4.043198 2.695299 2.148058 3.467879 4.647552 8 H 1.090298 2.137045 3.456554 3.940506 3.392414 9 H 2.134632 1.089942 2.182888 3.473798 3.913963 10 C 3.699809 2.463249 1.379054 2.478487 3.778318 11 C 4.212662 3.760552 2.464281 1.364899 2.453399 12 H 3.433734 3.914420 3.477201 2.183487 1.090440 13 H 2.181044 3.397750 3.947994 3.459152 2.137834 14 H 4.924658 4.217475 2.778568 2.169076 3.460541 15 O 4.877530 4.174901 2.990597 2.711620 3.784061 16 O 4.392622 3.581917 3.202769 3.838712 4.628562 17 S 4.642559 3.700043 2.765543 3.194956 4.312153 18 H 4.860979 4.633252 3.454308 2.148650 2.708703 19 H 4.600326 3.441344 2.161663 2.791356 4.229554 6 7 8 9 10 6 C 0.000000 7 H 4.871719 0.000000 8 H 2.180643 4.759023 0.000000 9 H 3.438600 2.436293 2.490875 0.000000 10 C 4.234553 1.085634 4.596087 2.665266 0.000000 11 C 3.689315 3.976886 5.301496 4.634749 2.891578 12 H 2.134732 5.594748 4.305794 5.004115 4.648902 13 H 1.088149 5.931265 2.463725 4.307196 5.320772 14 H 4.616023 3.712873 6.008219 4.921116 2.677849 15 O 4.715197 3.645926 5.872922 4.770471 2.810086 16 O 4.872111 3.080430 5.058737 3.692653 2.951558 17 S 4.909928 2.691872 5.516200 3.990244 2.225855 18 H 4.051181 5.041058 5.923696 5.578286 3.958113 19 H 4.929674 1.802680 5.553131 3.701568 1.086904 11 12 13 14 15 11 C 0.000000 12 H 2.655759 0.000000 13 H 4.587590 2.495973 0.000000 14 H 1.083814 3.723840 5.572911 0.000000 15 O 2.200000 4.149261 5.639544 2.173448 0.000000 16 O 4.208057 5.372226 5.754214 4.316270 2.604402 17 S 3.181303 4.958627 5.893489 3.053506 1.452541 18 H 1.083082 2.458985 4.773841 1.809030 2.665918 19 H 2.704625 4.935762 6.011703 2.102452 2.754953 16 17 18 19 16 O 0.000000 17 S 1.430227 0.000000 18 H 4.897498 3.913196 0.000000 19 H 3.602647 2.505383 3.731578 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.475093 -1.232085 0.194228 2 6 0 1.357823 -1.412016 -0.549783 3 6 0 0.459523 -0.304970 -0.860056 4 6 0 0.797695 1.013449 -0.328071 5 6 0 2.004027 1.133653 0.488411 6 6 0 2.809423 0.073010 0.727372 7 1 0 -0.994771 -1.529599 -1.859788 8 1 0 3.150069 -2.058544 0.418111 9 1 0 1.090232 -2.393153 -0.941876 10 6 0 -0.738936 -0.537210 -1.501578 11 6 0 -0.048564 2.074761 -0.470938 12 1 0 2.231035 2.121386 0.890792 13 1 0 3.714746 0.161703 1.324526 14 1 0 -0.854163 2.120479 -1.194521 15 8 0 -1.779996 1.131768 0.505233 16 8 0 -1.818553 -1.402172 1.105713 17 16 0 -2.066524 -0.271858 0.265207 18 1 0 0.078870 2.995821 0.084468 19 1 0 -1.259764 0.243311 -2.050108 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6708412 0.8146840 0.6828609 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 341.1021501190 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pre_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000104 -0.000036 -0.000234 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) = -0.469813619435E-02 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9999 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 0.000005943 0.000002114 -0.000003154 2 6 -0.000009162 0.000036007 -0.000021250 3 6 -0.000018190 0.000033261 0.000016749 4 6 -0.000037559 0.000042762 0.000017109 5 6 -0.000021951 0.000003672 -0.000056108 6 6 0.000010178 -0.000009621 0.000008701 7 1 0.000019835 0.000049659 -0.000023975 8 1 -0.000019789 -0.000004720 -0.000000552 9 1 0.000022494 -0.000017682 -0.000007500 10 6 0.003595473 -0.001517726 -0.004573082 11 6 -0.000990311 -0.000761045 0.001063141 12 1 0.000018038 0.000009155 0.000015604 13 1 -0.000018535 0.000006577 -0.000001746 14 1 -0.000081687 -0.000023459 0.000051694 15 8 0.001168856 0.000728237 -0.001073895 16 8 -0.000046272 0.000056121 -0.000162804 17 16 -0.003534881 0.001402158 0.004786724 18 1 -0.000027034 -0.000034286 -0.000024685 19 1 -0.000035447 -0.000001186 -0.000010970 ------------------------------------------------------------------- Cartesian Forces: Max 0.004786724 RMS 0.001179656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005440232 RMS 0.000588537 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 16 17 18 19 20 21 DE= -1.91D-06 DEPred=-1.63D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-02 DXNew= 5.0454D+00 3.0309D-02 Trust test= 1.17D+00 RLast= 1.01D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 0 0 1 0 -1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00375 0.01107 0.01450 0.01664 0.01880 Eigenvalues --- 0.02035 0.02078 0.02115 0.02127 0.02165 Eigenvalues --- 0.02262 0.03214 0.04627 0.05040 0.05502 Eigenvalues --- 0.06334 0.08282 0.08440 0.10021 0.10873 Eigenvalues --- 0.13303 0.14777 0.15996 0.16012 0.16079 Eigenvalues --- 0.16466 0.18923 0.21999 0.22272 0.22703 Eigenvalues --- 0.24504 0.31510 0.32328 0.32562 0.32674 Eigenvalues --- 0.34782 0.34903 0.35001 0.35062 0.36793 Eigenvalues --- 0.39098 0.40565 0.44869 0.45282 0.46509 Eigenvalues --- 0.49217 0.53268 0.62911 0.856101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.33185045D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22368 -0.21121 -0.04975 0.03061 0.00667 Iteration 1 RMS(Cart)= 0.00053102 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000070 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55932 -0.00001 0.00003 -0.00010 -0.00007 2.55925 R2 2.73801 0.00000 0.00004 -0.00003 0.00001 2.73803 R3 2.06036 -0.00001 0.00000 -0.00005 -0.00006 2.06031 R4 2.75716 -0.00002 -0.00007 -0.00001 -0.00008 2.75709 R5 2.05969 0.00002 0.00002 0.00003 0.00005 2.05974 R6 2.76159 0.00000 0.00001 0.00001 0.00002 2.76161 R7 2.60603 -0.00011 -0.00022 0.00019 -0.00003 2.60600 R8 2.76206 -0.00002 -0.00004 -0.00004 -0.00008 2.76198 R9 2.57928 0.00002 -0.00018 -0.00019 -0.00037 2.57891 R10 2.55688 -0.00001 0.00005 -0.00009 -0.00004 2.55684 R11 2.06063 0.00001 0.00006 0.00002 0.00007 2.06071 R12 2.05630 -0.00001 0.00000 -0.00005 -0.00005 2.05625 R13 2.05155 -0.00005 -0.00009 -0.00004 -0.00013 2.05142 R14 4.20626 0.00544 0.00000 0.00000 0.00000 4.20626 R15 2.05395 0.00003 0.00010 0.00004 0.00015 2.05410 R16 2.04811 0.00004 0.00002 0.00008 0.00010 2.04821 R17 4.15740 -0.00122 0.00000 0.00000 0.00000 4.15740 R18 2.04673 -0.00004 0.00001 -0.00006 -0.00005 2.04668 R19 2.74490 0.00005 -0.00012 0.00006 -0.00005 2.74485 R20 2.70274 -0.00017 -0.00016 -0.00023 -0.00038 2.70235 A1 2.10851 0.00000 -0.00002 0.00002 0.00001 2.10852 A2 2.12094 -0.00002 0.00006 -0.00009 -0.00003 2.12091 A3 2.05372 0.00001 -0.00004 0.00007 0.00003 2.05375 A4 2.12226 0.00000 0.00002 0.00001 0.00003 2.12229 A5 2.11736 -0.00002 0.00002 -0.00010 -0.00008 2.11727 A6 2.04357 0.00002 -0.00004 0.00009 0.00005 2.04362 A7 2.05403 0.00000 0.00001 -0.00006 -0.00005 2.05398 A8 2.10157 0.00016 0.00007 0.00001 0.00008 2.10166 A9 2.12044 -0.00015 -0.00007 0.00008 0.00000 2.12044 A10 2.05843 0.00001 0.00000 0.00005 0.00005 2.05848 A11 2.11757 0.00012 -0.00012 -0.00007 -0.00019 2.11738 A12 2.10162 -0.00013 0.00013 0.00003 0.00016 2.10178 A13 2.12406 -0.00001 0.00002 -0.00004 -0.00002 2.12405 A14 2.04030 0.00003 -0.00002 0.00015 0.00014 2.04044 A15 2.11878 -0.00002 0.00000 -0.00011 -0.00012 2.11866 A16 2.09874 0.00000 -0.00003 0.00002 -0.00001 2.09872 A17 2.05706 0.00001 -0.00003 0.00006 0.00003 2.05710 A18 2.12735 -0.00001 0.00006 -0.00008 -0.00002 2.12733 A19 2.10857 0.00009 0.00019 0.00002 0.00021 2.10878 A20 1.70017 -0.00035 0.00016 0.00009 0.00025 1.70042 A21 2.12971 -0.00002 0.00004 0.00010 0.00014 2.12985 A22 1.80321 0.00043 0.00000 0.00026 0.00026 1.80347 A23 1.95734 -0.00003 -0.00029 -0.00015 -0.00044 1.95690 A24 1.59997 -0.00016 -0.00004 -0.00030 -0.00034 1.59963 A25 2.16946 0.00002 0.00014 0.00013 0.00027 2.16973 A26 1.67923 0.00058 0.00064 -0.00004 0.00060 1.67983 A27 2.13486 -0.00001 0.00006 0.00021 0.00026 2.13513 A28 1.29671 0.00004 -0.00040 -0.00096 -0.00136 1.29535 A29 1.97571 -0.00002 -0.00021 -0.00028 -0.00049 1.97522 A30 1.80244 -0.00057 -0.00015 0.00029 0.00015 1.80258 A31 2.08992 0.00058 -0.00038 -0.00001 -0.00038 2.08954 A32 1.69986 -0.00076 0.00004 0.00017 0.00022 1.70008 A33 1.84299 0.00022 -0.00018 -0.00046 -0.00064 1.84235 A34 2.25542 0.00020 0.00024 0.00074 0.00098 2.25639 D1 0.01515 -0.00002 -0.00009 -0.00024 -0.00033 0.01482 D2 -3.12477 -0.00011 -0.00015 -0.00022 -0.00037 -3.12514 D3 -3.13222 0.00004 -0.00012 -0.00031 -0.00043 -3.13265 D4 0.01105 -0.00005 -0.00018 -0.00029 -0.00047 0.01058 D5 0.00140 0.00007 0.00017 -0.00003 0.00014 0.00154 D6 3.13430 0.00003 0.00026 -0.00002 0.00024 3.13455 D7 -3.13463 0.00002 0.00020 0.00004 0.00024 -3.13439 D8 -0.00173 -0.00002 0.00029 0.00005 0.00034 -0.00139 D9 -0.01031 -0.00012 0.00002 0.00020 0.00023 -0.01008 D10 -3.02565 -0.00018 -0.00003 -0.00008 -0.00011 -3.02576 D11 3.12968 -0.00004 0.00008 0.00018 0.00026 3.12994 D12 0.11434 -0.00010 0.00003 -0.00010 -0.00007 0.11427 D13 -0.00981 0.00020 -0.00003 0.00009 0.00006 -0.00975 D14 -3.03872 0.00021 -0.00010 -0.00005 -0.00015 -3.03886 D15 3.00409 0.00029 0.00003 0.00037 0.00040 3.00449 D16 -0.02482 0.00030 -0.00004 0.00023 0.00020 -0.02462 D17 -0.09097 0.00019 0.00007 -0.00012 -0.00005 -0.09103 D18 1.83529 0.00051 0.00025 0.00027 0.00051 1.83580 D19 -2.76077 0.00009 0.00030 -0.00001 0.00029 -2.76048 D20 -3.10144 0.00012 0.00001 -0.00040 -0.00040 -3.10183 D21 -1.17517 0.00044 0.00019 -0.00001 0.00017 -1.17500 D22 0.51195 0.00001 0.00024 -0.00029 -0.00005 0.51190 D23 0.02639 -0.00016 0.00012 -0.00036 -0.00024 0.02615 D24 -3.12382 -0.00006 0.00014 -0.00012 0.00002 -3.12380 D25 3.05638 -0.00015 0.00017 -0.00023 -0.00006 3.05631 D26 -0.09384 -0.00005 0.00019 0.00001 0.00020 -0.09364 D27 -0.31927 0.00010 -0.00023 0.00131 0.00108 -0.31819 D28 0.99334 0.00054 -0.00029 0.00011 -0.00019 0.99315 D29 2.91332 0.00024 0.00000 0.00051 0.00051 2.91383 D30 2.93777 0.00010 -0.00029 0.00116 0.00087 2.93864 D31 -2.03281 0.00054 -0.00035 -0.00003 -0.00039 -2.03320 D32 -0.11283 0.00024 -0.00006 0.00037 0.00031 -0.11252 D33 -0.02250 0.00002 -0.00019 0.00034 0.00015 -0.02234 D34 3.12814 0.00006 -0.00028 0.00032 0.00004 3.12819 D35 3.12811 -0.00008 -0.00021 0.00008 -0.00012 3.12798 D36 -0.00444 -0.00004 -0.00030 0.00007 -0.00023 -0.00467 D37 1.12092 -0.00013 0.00076 -0.00083 -0.00007 1.12085 D38 -1.22288 -0.00007 0.00055 -0.00155 -0.00100 -1.22387 D39 -2.99515 -0.00003 0.00103 -0.00069 0.00034 -2.99481 D40 0.94424 0.00003 0.00082 -0.00141 -0.00059 0.94365 D41 -1.01885 -0.00004 0.00072 -0.00090 -0.00018 -1.01903 D42 2.92055 0.00002 0.00050 -0.00161 -0.00111 2.91944 D43 -0.69040 0.00013 0.00113 -0.00107 0.00006 -0.69034 D44 1.47266 -0.00001 0.00113 -0.00087 0.00026 1.47292 D45 -2.87775 0.00010 0.00088 -0.00136 -0.00048 -2.87823 D46 -0.24953 0.00011 -0.00104 0.00103 -0.00001 -0.24954 D47 1.79467 -0.00021 -0.00111 0.00097 -0.00015 1.79452 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002344 0.001800 NO RMS Displacement 0.000531 0.001200 YES Predicted change in Energy=-3.551361D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.989080 -0.736687 0.655790 2 6 0 1.901729 -1.279758 0.058407 3 6 0 0.828659 -0.448737 -0.476914 4 6 0 0.957511 1.000157 -0.336440 5 6 0 2.144050 1.519772 0.340562 6 6 0 3.116379 0.699283 0.801042 7 1 0 -0.425676 -2.105119 -1.022281 8 1 0 3.794095 -1.358602 1.048036 9 1 0 1.790418 -2.359400 -0.041638 10 6 0 -0.328183 -1.025923 -0.956824 11 6 0 -0.053340 1.840948 -0.702040 12 1 0 2.214753 2.602315 0.451223 13 1 0 4.006769 1.083553 1.294554 14 1 0 -0.870397 1.564956 -1.358557 15 8 0 -1.588703 0.948139 0.596249 16 8 0 -1.201796 -1.303186 1.847970 17 16 0 -1.646819 -0.494412 0.755814 18 1 0 -0.067212 2.886770 -0.420845 19 1 0 -0.980259 -0.512677 -1.658899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354298 0.000000 3 C 2.456288 1.458987 0.000000 4 C 2.851038 2.499092 1.461379 0.000000 5 C 2.430031 2.824128 2.504705 1.461577 0.000000 6 C 1.448901 2.437926 2.860906 2.458678 1.353021 7 H 4.043400 2.695538 2.148112 3.467899 4.647652 8 H 1.090268 2.136968 3.456463 3.940397 3.392375 9 H 2.134571 1.089966 2.182906 3.473797 3.913963 10 C 3.699786 2.463257 1.379037 2.478485 3.778321 11 C 4.212390 3.760237 2.463993 1.364703 2.453304 12 H 3.433710 3.914432 3.477299 2.183570 1.090479 13 H 2.181051 3.397718 3.947960 3.459056 2.137781 14 H 4.924502 4.217211 2.778317 2.169094 3.460627 15 O 4.878348 4.175633 2.991083 2.712161 3.784915 16 O 4.393820 3.582590 3.202798 3.839224 4.629909 17 S 4.643303 3.700722 2.765809 3.195199 4.312779 18 H 4.861019 4.633181 3.454177 2.148602 2.708894 19 H 4.600393 3.441425 2.161796 2.791508 4.229657 6 7 8 9 10 6 C 0.000000 7 H 4.871892 0.000000 8 H 2.180642 4.759198 0.000000 9 H 3.438579 2.436676 2.490724 0.000000 10 C 4.234553 1.085566 4.596011 2.665370 0.000000 11 C 3.689143 3.976510 5.301193 4.634490 2.891263 12 H 2.134674 5.594910 4.305737 5.004157 4.649003 13 H 1.088123 5.931435 2.463762 4.307150 5.320751 14 H 4.616020 3.712184 6.008025 4.920851 2.677319 15 O 4.716106 3.646183 5.873643 4.771286 2.810313 16 O 4.873661 3.079578 5.059831 3.693176 2.950753 17 S 4.910704 2.692060 5.516862 3.991079 2.225855 18 H 4.051340 5.040752 5.923723 5.578251 3.957846 19 H 4.929766 1.802419 5.553156 3.701697 1.086983 11 12 13 14 15 11 C 0.000000 12 H 2.655926 0.000000 13 H 4.587430 2.495829 0.000000 14 H 1.083867 3.724187 5.572924 0.000000 15 O 2.200000 4.150133 5.640502 2.172025 0.000000 16 O 4.207978 5.373699 5.756035 4.314844 2.604797 17 S 3.180947 4.959258 5.894342 3.051949 1.452512 18 H 1.083054 2.459427 4.774045 1.808757 2.666028 19 H 2.704498 4.935979 6.011761 2.102103 2.754973 16 17 18 19 16 O 0.000000 17 S 1.430023 0.000000 18 H 4.898013 3.913065 0.000000 19 H 3.601682 2.505089 3.731310 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.475473 -1.232020 0.194616 2 6 0 1.358166 -1.412202 -0.549214 3 6 0 0.459691 -0.305375 -0.859568 4 6 0 0.797944 1.013226 -0.328057 5 6 0 2.004502 1.133817 0.487960 6 6 0 2.809930 0.073287 0.727181 7 1 0 -0.994673 -1.530061 -1.859245 8 1 0 3.150327 -2.058441 0.418858 9 1 0 1.090736 -2.393487 -0.941117 10 6 0 -0.738757 -0.537775 -1.501015 11 6 0 -0.048388 2.074186 -0.471231 12 1 0 2.231647 2.121674 0.890065 13 1 0 3.715399 0.162256 1.324024 14 1 0 -0.854791 2.119355 -1.194033 15 8 0 -1.780375 1.132239 0.504963 16 8 0 -1.819623 -1.402194 1.105027 17 16 0 -2.066832 -0.271426 0.265254 18 1 0 0.078993 2.995746 0.083303 19 1 0 -1.259699 0.242546 -2.049879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6712947 0.8144836 0.6826546 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 341.0976865303 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pre_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000117 0.000034 0.000022 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) = -0.469859463226E-02 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9999 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 0.000027102 0.000019219 0.000015813 2 6 -0.000023109 -0.000017817 -0.000016506 3 6 -0.000039834 0.000013191 -0.000015545 4 6 0.000037884 -0.000055026 0.000033259 5 6 -0.000004339 0.000044446 -0.000024692 6 6 0.000022393 -0.000024947 0.000009651 7 1 0.000030439 0.000013812 0.000004181 8 1 0.000000947 -0.000009503 -0.000003495 9 1 0.000011663 -0.000010241 -0.000003162 10 6 0.003580649 -0.001477602 -0.004644057 11 6 -0.001160420 -0.000608112 0.000998809 12 1 0.000007521 -0.000005458 -0.000000978 13 1 -0.000006993 0.000007045 0.000007888 14 1 -0.000043578 -0.000023455 0.000017072 15 8 0.001179115 0.000667222 -0.001016302 16 8 -0.000004366 0.000005869 -0.000026244 17 16 -0.003602123 0.001470946 0.004662551 18 1 -0.000008192 -0.000015285 -0.000009057 19 1 -0.000004757 0.000005697 0.000010814 ------------------------------------------------------------------- Cartesian Forces: Max 0.004662551 RMS 0.001177657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005469587 RMS 0.000589636 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 16 17 18 19 20 21 22 DE= -4.58D-07 DEPred=-3.55D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 3.56D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 0 1 1 1 0 0 1 0 -1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00390 0.01066 0.01438 0.01666 0.01899 Eigenvalues --- 0.02046 0.02083 0.02122 0.02127 0.02179 Eigenvalues --- 0.02241 0.02782 0.04627 0.04659 0.05145 Eigenvalues --- 0.06704 0.07650 0.08638 0.09517 0.10957 Eigenvalues --- 0.13291 0.14677 0.15885 0.15998 0.16028 Eigenvalues --- 0.16249 0.18772 0.21999 0.22195 0.22703 Eigenvalues --- 0.24470 0.31322 0.32261 0.32474 0.32706 Eigenvalues --- 0.34821 0.34916 0.34998 0.35077 0.36495 Eigenvalues --- 0.39550 0.40764 0.44811 0.45338 0.46500 Eigenvalues --- 0.51214 0.53242 0.66686 0.857091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.16591455D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40101 -0.28314 -0.21988 0.10314 -0.00114 Iteration 1 RMS(Cart)= 0.00057186 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55925 0.00004 0.00004 0.00004 0.00009 2.55934 R2 2.73803 0.00001 -0.00001 -0.00001 -0.00002 2.73801 R3 2.06031 0.00000 -0.00002 0.00002 0.00000 2.06031 R4 2.75709 0.00002 -0.00003 0.00006 0.00003 2.75711 R5 2.05974 0.00001 0.00004 0.00000 0.00004 2.05978 R6 2.76161 0.00003 -0.00009 0.00007 -0.00002 2.76159 R7 2.60600 -0.00013 -0.00001 -0.00003 -0.00004 2.60596 R8 2.76198 0.00002 -0.00001 0.00003 0.00001 2.76199 R9 2.57891 0.00020 0.00002 0.00004 0.00006 2.57897 R10 2.55684 0.00003 0.00007 0.00001 0.00008 2.55692 R11 2.06071 -0.00001 0.00004 -0.00004 0.00000 2.06071 R12 2.05625 0.00000 -0.00002 0.00001 -0.00001 2.05625 R13 2.05142 -0.00002 -0.00013 0.00005 -0.00008 2.05134 R14 4.20626 0.00547 0.00000 0.00000 0.00000 4.20626 R15 2.05410 0.00000 0.00006 -0.00003 0.00003 2.05413 R16 2.04821 0.00003 0.00010 0.00002 0.00012 2.04833 R17 4.15740 -0.00118 0.00000 0.00000 0.00000 4.15740 R18 2.04668 -0.00002 -0.00006 -0.00002 -0.00008 2.04660 R19 2.74485 0.00003 -0.00006 -0.00002 -0.00008 2.74477 R20 2.70235 -0.00002 -0.00014 0.00000 -0.00014 2.70221 A1 2.10852 0.00000 0.00000 0.00000 0.00000 2.10852 A2 2.12091 -0.00001 -0.00007 -0.00001 -0.00008 2.12083 A3 2.05375 0.00001 0.00007 0.00001 0.00008 2.05382 A4 2.12229 -0.00001 0.00001 0.00002 0.00003 2.12232 A5 2.11727 -0.00001 -0.00011 -0.00002 -0.00012 2.11715 A6 2.04362 0.00001 0.00009 0.00000 0.00009 2.04371 A7 2.05398 0.00000 -0.00003 -0.00005 -0.00007 2.05391 A8 2.10166 0.00014 0.00005 -0.00014 -0.00010 2.10156 A9 2.12044 -0.00014 0.00004 0.00017 0.00021 2.12065 A10 2.05848 0.00000 0.00008 0.00001 0.00009 2.05857 A11 2.11738 0.00014 -0.00007 0.00005 -0.00001 2.11737 A12 2.10178 -0.00014 0.00001 -0.00006 -0.00005 2.10173 A13 2.12405 0.00000 -0.00005 0.00002 -0.00003 2.12401 A14 2.04044 0.00001 0.00015 -0.00003 0.00012 2.04056 A15 2.11866 -0.00001 -0.00010 0.00002 -0.00008 2.11858 A16 2.09872 0.00000 -0.00001 0.00000 -0.00001 2.09871 A17 2.05710 0.00001 0.00007 0.00002 0.00008 2.05718 A18 2.12733 -0.00001 -0.00006 -0.00001 -0.00007 2.12726 A19 2.10878 0.00007 -0.00006 -0.00014 -0.00020 2.10858 A20 1.70042 -0.00037 0.00019 0.00022 0.00041 1.70083 A21 2.12985 -0.00002 0.00008 -0.00002 0.00007 2.12992 A22 1.80347 0.00043 0.00039 -0.00014 0.00025 1.80372 A23 1.95690 -0.00001 -0.00016 0.00017 0.00001 1.95691 A24 1.59963 -0.00015 -0.00027 -0.00012 -0.00039 1.59924 A25 2.16973 0.00000 0.00008 -0.00009 -0.00001 2.16972 A26 1.67983 0.00051 0.00017 0.00015 0.00032 1.68015 A27 2.13513 -0.00001 0.00012 0.00005 0.00017 2.13530 A28 1.29535 0.00010 -0.00074 -0.00023 -0.00097 1.29437 A29 1.97522 0.00000 -0.00018 0.00004 -0.00014 1.97509 A30 1.80258 -0.00054 0.00025 0.00001 0.00026 1.80284 A31 2.08954 0.00062 -0.00002 0.00004 0.00003 2.08957 A32 1.70008 -0.00076 0.00002 0.00014 0.00017 1.70025 A33 1.84235 0.00025 -0.00015 -0.00018 -0.00032 1.84202 A34 2.25639 0.00017 0.00011 0.00018 0.00029 2.25668 D1 0.01482 -0.00001 -0.00022 0.00005 -0.00017 0.01465 D2 -3.12514 -0.00010 -0.00045 0.00010 -0.00035 -3.12549 D3 -3.13265 0.00005 -0.00013 0.00008 -0.00006 -3.13271 D4 0.01058 -0.00005 -0.00037 0.00013 -0.00024 0.01034 D5 0.00154 0.00007 -0.00013 0.00001 -0.00012 0.00142 D6 3.13455 0.00003 -0.00003 -0.00005 -0.00008 3.13446 D7 -3.13439 0.00002 -0.00021 -0.00002 -0.00022 -3.13462 D8 -0.00139 -0.00002 -0.00011 -0.00008 -0.00019 -0.00158 D9 -0.01008 -0.00013 0.00038 -0.00019 0.00019 -0.00989 D10 -3.02576 -0.00018 -0.00014 -0.00003 -0.00017 -3.02593 D11 3.12994 -0.00004 0.00061 -0.00024 0.00037 3.13031 D12 0.11427 -0.00009 0.00009 -0.00008 0.00001 0.11428 D13 -0.00975 0.00020 -0.00022 0.00027 0.00006 -0.00969 D14 -3.03886 0.00022 -0.00048 0.00024 -0.00024 -3.03910 D15 3.00449 0.00028 0.00031 0.00008 0.00039 3.00489 D16 -0.02462 0.00030 0.00005 0.00005 0.00010 -0.02452 D17 -0.09103 0.00020 0.00007 0.00018 0.00024 -0.09078 D18 1.83580 0.00050 0.00065 0.00011 0.00076 1.83656 D19 -2.76048 0.00008 0.00047 0.00010 0.00057 -2.75991 D20 -3.10183 0.00014 -0.00047 0.00037 -0.00011 -3.10194 D21 -1.17500 0.00044 0.00011 0.00030 0.00041 -1.17459 D22 0.51190 0.00002 -0.00007 0.00029 0.00022 0.51212 D23 0.02615 -0.00015 -0.00011 -0.00023 -0.00034 0.02581 D24 -3.12380 -0.00006 0.00011 -0.00027 -0.00017 -3.12397 D25 3.05631 -0.00015 0.00014 -0.00019 -0.00005 3.05627 D26 -0.09364 -0.00006 0.00036 -0.00024 0.00013 -0.09351 D27 -0.31819 0.00007 0.00069 -0.00005 0.00063 -0.31756 D28 0.99315 0.00053 -0.00010 -0.00023 -0.00033 0.99282 D29 2.91383 0.00023 0.00037 -0.00009 0.00028 2.91411 D30 2.93864 0.00008 0.00041 -0.00009 0.00032 2.93896 D31 -2.03320 0.00054 -0.00038 -0.00026 -0.00064 -2.03384 D32 -0.11252 0.00024 0.00009 -0.00012 -0.00003 -0.11255 D33 -0.02234 0.00001 0.00029 0.00008 0.00037 -0.02197 D34 3.12819 0.00006 0.00019 0.00015 0.00034 3.12853 D35 3.12798 -0.00008 0.00006 0.00013 0.00019 3.12817 D36 -0.00467 -0.00004 -0.00004 0.00020 0.00016 -0.00452 D37 1.12085 -0.00013 -0.00019 -0.00044 -0.00063 1.12022 D38 -1.22387 -0.00004 -0.00025 -0.00064 -0.00089 -1.22477 D39 -2.99481 -0.00005 -0.00006 -0.00055 -0.00061 -2.99542 D40 0.94365 0.00004 -0.00013 -0.00075 -0.00087 0.94278 D41 -1.01903 -0.00004 -0.00025 -0.00043 -0.00067 -1.01970 D42 2.91944 0.00005 -0.00031 -0.00063 -0.00094 2.91850 D43 -0.69034 0.00014 -0.00008 0.00000 -0.00008 -0.69042 D44 1.47292 -0.00001 0.00001 -0.00012 -0.00012 1.47280 D45 -2.87823 0.00012 -0.00034 -0.00011 -0.00045 -2.87869 D46 -0.24954 0.00013 0.00016 0.00024 0.00041 -0.24913 D47 1.79452 -0.00017 0.00004 0.00024 0.00028 1.79479 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003565 0.001800 NO RMS Displacement 0.000572 0.001200 YES Predicted change in Energy=-1.121734D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.989392 -0.736615 0.655668 2 6 0 1.901909 -1.279699 0.058435 3 6 0 0.828638 -0.448712 -0.476571 4 6 0 0.957595 1.000166 -0.336141 5 6 0 2.144373 1.519862 0.340395 6 6 0 3.116734 0.699345 0.800882 7 1 0 -0.425227 -2.105269 -1.021792 8 1 0 3.794466 -1.358603 1.047687 9 1 0 1.790840 -2.359371 -0.041808 10 6 0 -0.328106 -1.026076 -0.956436 11 6 0 -0.053269 1.841018 -0.701681 12 1 0 2.215260 2.602408 0.450906 13 1 0 4.007131 1.083688 1.294313 14 1 0 -0.870747 1.564856 -1.357709 15 8 0 -1.589215 0.948336 0.596005 16 8 0 -1.203682 -1.303534 1.847320 17 16 0 -1.647758 -0.494184 0.755300 18 1 0 -0.067095 2.886887 -0.420824 19 1 0 -0.980179 -0.513110 -1.658739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354345 0.000000 3 C 2.456362 1.459000 0.000000 4 C 2.851016 2.499041 1.461368 0.000000 5 C 2.430050 2.824152 2.504771 1.461584 0.000000 6 C 1.448891 2.437959 2.860997 2.458697 1.353063 7 H 4.043107 2.695184 2.147935 3.467858 4.647577 8 H 1.090271 2.136964 3.456501 3.940381 3.392436 9 H 2.134558 1.089988 2.182995 3.473818 3.914014 10 C 3.699792 2.463180 1.379013 2.478598 3.778455 11 C 4.212408 3.760236 2.464000 1.364734 2.453303 12 H 3.433698 3.914458 3.477394 2.183655 1.090479 13 H 2.181092 3.397787 3.948050 3.459050 2.137773 14 H 4.924544 4.217176 2.778267 2.169173 3.460713 15 O 4.879167 4.176251 2.991351 2.712531 3.785718 16 O 4.395828 3.584044 3.203360 3.840007 4.631615 17 S 4.644552 3.701728 2.766245 3.195651 4.313790 18 H 4.861144 4.633261 3.454224 2.148692 2.709023 19 H 4.600427 3.441333 2.161825 2.791816 4.229933 6 7 8 9 10 6 C 0.000000 7 H 4.871703 0.000000 8 H 2.180684 4.758788 0.000000 9 H 3.438584 2.436368 2.490593 0.000000 10 C 4.234639 1.085524 4.595942 2.665361 0.000000 11 C 3.689177 3.976683 5.301219 4.634591 2.891481 12 H 2.134663 5.594930 4.305769 5.004213 4.649218 13 H 1.088118 5.931239 2.463906 4.307182 5.320832 14 H 4.616126 3.712297 6.008057 4.920894 2.677389 15 O 4.716983 3.646456 5.874522 4.772055 2.810476 16 O 4.875710 3.079054 5.062008 3.694694 2.950367 17 S 4.911921 2.692254 5.518198 3.992275 2.225855 18 H 4.051502 5.040937 5.923880 5.578422 3.958066 19 H 4.929957 1.802400 5.553092 3.701580 1.086997 11 12 13 14 15 11 C 0.000000 12 H 2.656012 0.000000 13 H 4.587417 2.495726 0.000000 14 H 1.083931 3.724385 5.573010 0.000000 15 O 2.200000 4.151029 5.641369 2.171012 0.000000 16 O 4.208213 5.375455 5.758231 4.314014 2.604869 17 S 3.180936 4.960287 5.895591 3.050934 1.452469 18 H 1.083012 2.459673 4.774154 1.808694 2.666227 19 H 2.705002 4.936384 6.011950 2.102507 2.755108 16 17 18 19 16 O 0.000000 17 S 1.429950 0.000000 18 H 4.898564 3.913234 0.000000 19 H 3.600996 2.504716 3.731773 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.476058 -1.232008 0.195047 2 6 0 1.358604 -1.412490 -0.548573 3 6 0 0.459903 -0.305858 -0.859031 4 6 0 0.798262 1.012914 -0.328041 5 6 0 2.005103 1.133962 0.487502 6 6 0 2.810560 0.073486 0.727100 7 1 0 -0.994039 -1.531188 -1.858154 8 1 0 3.150976 -2.058365 0.419345 9 1 0 1.091419 -2.393931 -0.940315 10 6 0 -0.738482 -0.538688 -1.500389 11 6 0 -0.048079 2.073866 -0.471519 12 1 0 2.232441 2.121977 0.889110 13 1 0 3.716058 0.162759 1.323846 14 1 0 -0.854959 2.118551 -1.193915 15 8 0 -1.780577 1.132645 0.504471 16 8 0 -1.821231 -1.401758 1.104881 17 16 0 -2.067433 -0.270936 0.265010 18 1 0 0.079378 2.995751 0.082372 19 1 0 -1.259454 0.241229 -2.049825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6717010 0.8141536 0.6823644 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 341.0840628766 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pre_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000169 0.000057 0.000046 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) = -0.469873459889E-02 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 0.9999 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 -0.000015207 0.000000604 -0.000008180 2 6 0.000021302 -0.000004194 0.000013440 3 6 0.000000540 0.000010126 -0.000000962 4 6 0.000003965 -0.000000541 0.000003886 5 6 0.000014850 0.000001236 0.000007186 6 6 -0.000013554 0.000000440 -0.000006771 7 1 0.000009987 -0.000011875 0.000008605 8 1 0.000001966 -0.000002302 -0.000003206 9 1 -0.000000111 0.000003849 0.000001902 10 6 0.003568840 -0.001443472 -0.004679036 11 6 -0.001168688 -0.000661104 0.000988884 12 1 -0.000002078 -0.000008529 -0.000006872 13 1 -0.000001774 0.000001155 0.000003711 14 1 -0.000007704 -0.000011761 0.000008309 15 8 0.001179191 0.000673813 -0.000998914 16 8 0.000009950 -0.000016371 0.000023427 17 16 -0.003608617 0.001465738 0.004630321 18 1 0.000003442 -0.000003501 0.000001271 19 1 0.000003698 0.000006690 0.000013001 ------------------------------------------------------------------- Cartesian Forces: Max 0.004679036 RMS 0.001176902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005471697 RMS 0.000589326 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 DE= -1.40D-07 DEPred=-1.12D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 3.11D-03 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 1 0 1 1 1 0 0 1 0 -1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00362 0.01115 0.01446 0.01667 0.01890 Eigenvalues --- 0.01991 0.02095 0.02124 0.02130 0.02171 Eigenvalues --- 0.02260 0.02565 0.04411 0.04666 0.05143 Eigenvalues --- 0.06399 0.07577 0.08642 0.09067 0.10912 Eigenvalues --- 0.13320 0.14526 0.15844 0.15997 0.16024 Eigenvalues --- 0.16381 0.18678 0.21999 0.22135 0.22693 Eigenvalues --- 0.24506 0.31483 0.32153 0.32459 0.32793 Eigenvalues --- 0.34869 0.34975 0.35017 0.35100 0.36990 Eigenvalues --- 0.39791 0.40749 0.44911 0.45376 0.46522 Eigenvalues --- 0.52870 0.53759 0.65325 0.873441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.11579336D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20464 -0.20008 -0.06211 0.06675 -0.00920 Iteration 1 RMS(Cart)= 0.00014546 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55934 -0.00002 0.00001 -0.00004 -0.00003 2.55931 R2 2.73801 0.00000 -0.00002 0.00000 -0.00002 2.73799 R3 2.06031 0.00000 0.00000 0.00000 0.00000 2.06032 R4 2.75711 0.00001 0.00001 0.00001 0.00002 2.75713 R5 2.05978 0.00000 0.00000 -0.00001 -0.00001 2.05977 R6 2.76159 0.00003 -0.00001 -0.00001 -0.00002 2.76157 R7 2.60596 -0.00011 0.00002 -0.00001 0.00002 2.60598 R8 2.76199 0.00000 0.00000 -0.00001 -0.00001 2.76198 R9 2.57897 0.00014 0.00001 0.00000 0.00000 2.57898 R10 2.55692 -0.00001 0.00000 -0.00002 -0.00002 2.55690 R11 2.06071 -0.00001 -0.00001 -0.00002 -0.00003 2.06068 R12 2.05625 0.00000 0.00000 0.00000 0.00000 2.05625 R13 2.05134 0.00001 0.00000 0.00002 0.00002 2.05137 R14 4.20626 0.00547 0.00000 0.00000 0.00000 4.20626 R15 2.05413 -0.00001 -0.00001 -0.00002 -0.00002 2.05410 R16 2.04833 0.00000 0.00002 0.00001 0.00003 2.04836 R17 4.15740 -0.00116 0.00000 0.00000 0.00000 4.15740 R18 2.04660 0.00000 -0.00002 -0.00001 -0.00002 2.04657 R19 2.74477 0.00004 0.00002 -0.00004 -0.00002 2.74475 R20 2.70221 0.00003 0.00000 0.00002 0.00002 2.70224 A1 2.10852 0.00000 0.00000 0.00000 0.00001 2.10853 A2 2.12083 0.00000 -0.00003 0.00000 -0.00003 2.12080 A3 2.05382 0.00000 0.00002 0.00000 0.00002 2.05385 A4 2.12232 -0.00001 0.00000 -0.00001 0.00000 2.12232 A5 2.11715 0.00000 -0.00003 0.00001 -0.00001 2.11714 A6 2.04371 0.00000 0.00002 -0.00001 0.00002 2.04373 A7 2.05391 0.00001 -0.00002 0.00000 -0.00001 2.05390 A8 2.10156 0.00015 -0.00004 0.00002 -0.00002 2.10154 A9 2.12065 -0.00015 0.00006 -0.00002 0.00004 2.12069 A10 2.05857 -0.00002 0.00002 0.00000 0.00001 2.05859 A11 2.11737 0.00015 0.00002 -0.00002 0.00000 2.11737 A12 2.10173 -0.00014 -0.00003 0.00002 -0.00001 2.10172 A13 2.12401 0.00001 -0.00001 0.00000 -0.00001 2.12400 A14 2.04056 -0.00001 0.00003 -0.00003 -0.00001 2.04055 A15 2.11858 0.00000 -0.00002 0.00004 0.00002 2.11860 A16 2.09871 0.00001 0.00000 0.00001 0.00001 2.09872 A17 2.05718 0.00000 0.00002 -0.00001 0.00001 2.05719 A18 2.12726 0.00000 -0.00002 0.00000 -0.00002 2.12724 A19 2.10858 0.00009 -0.00007 -0.00004 -0.00011 2.10847 A20 1.70083 -0.00039 0.00007 -0.00001 0.00006 1.70088 A21 2.12992 -0.00002 0.00001 -0.00002 -0.00001 2.12991 A22 1.80372 0.00042 0.00007 -0.00003 0.00004 1.80376 A23 1.95691 -0.00001 0.00004 0.00009 0.00013 1.95704 A24 1.59924 -0.00012 -0.00009 -0.00004 -0.00012 1.59911 A25 2.16972 0.00000 -0.00002 -0.00001 -0.00004 2.16969 A26 1.68015 0.00049 -0.00002 0.00002 0.00000 1.68015 A27 2.13530 -0.00002 0.00002 -0.00001 0.00001 2.13531 A28 1.29437 0.00013 -0.00015 -0.00012 -0.00026 1.29411 A29 1.97509 0.00001 0.00001 0.00003 0.00004 1.97512 A30 1.80284 -0.00054 0.00011 -0.00001 0.00010 1.80294 A31 2.08957 0.00062 0.00006 0.00002 0.00008 2.08965 A32 1.70025 -0.00077 0.00002 -0.00003 -0.00001 1.70023 A33 1.84202 0.00026 -0.00001 -0.00003 -0.00004 1.84199 A34 2.25668 0.00017 0.00000 0.00001 0.00001 2.25669 D1 0.01465 -0.00001 -0.00002 0.00004 0.00002 0.01467 D2 -3.12549 -0.00009 -0.00002 -0.00001 -0.00003 -3.12552 D3 -3.13271 0.00005 0.00000 0.00008 0.00008 -3.13263 D4 0.01034 -0.00004 -0.00001 0.00004 0.00003 0.01037 D5 0.00142 0.00007 -0.00006 -0.00003 -0.00008 0.00134 D6 3.13446 0.00003 -0.00008 0.00000 -0.00008 3.13438 D7 -3.13462 0.00002 -0.00007 -0.00007 -0.00014 -3.13476 D8 -0.00158 -0.00002 -0.00009 -0.00005 -0.00014 -0.00172 D9 -0.00989 -0.00013 0.00005 -0.00006 -0.00001 -0.00990 D10 -3.02593 -0.00018 0.00002 -0.00014 -0.00012 -3.02605 D11 3.13031 -0.00005 0.00006 -0.00002 0.00003 3.13034 D12 0.11428 -0.00009 0.00002 -0.00010 -0.00007 0.11420 D13 -0.00969 0.00020 -0.00002 0.00008 0.00006 -0.00963 D14 -3.03910 0.00022 -0.00005 0.00009 0.00003 -3.03907 D15 3.00489 0.00027 0.00001 0.00016 0.00017 3.00506 D16 -0.02452 0.00029 -0.00003 0.00017 0.00014 -0.02438 D17 -0.09078 0.00021 0.00001 0.00002 0.00003 -0.09075 D18 1.83656 0.00048 0.00012 -0.00004 0.00008 1.83664 D19 -2.75991 0.00007 0.00006 -0.00009 -0.00004 -2.75995 D20 -3.10194 0.00015 -0.00002 -0.00006 -0.00008 -3.10202 D21 -1.17459 0.00042 0.00009 -0.00012 -0.00003 -1.17462 D22 0.51212 0.00001 0.00003 -0.00017 -0.00014 0.51197 D23 0.02581 -0.00015 -0.00006 -0.00007 -0.00013 0.02568 D24 -3.12397 -0.00006 -0.00002 -0.00011 -0.00013 -3.12410 D25 3.05627 -0.00015 -0.00002 -0.00008 -0.00010 3.05617 D26 -0.09351 -0.00006 0.00002 -0.00012 -0.00009 -0.09360 D27 -0.31756 0.00006 0.00018 0.00003 0.00021 -0.31735 D28 0.99282 0.00055 -0.00001 -0.00009 -0.00010 0.99272 D29 2.91411 0.00023 0.00012 -0.00009 0.00003 2.91413 D30 2.93896 0.00007 0.00013 0.00004 0.00017 2.93914 D31 -2.03384 0.00056 -0.00005 -0.00008 -0.00014 -2.03397 D32 -0.11255 0.00024 0.00008 -0.00009 -0.00001 -0.11256 D33 -0.02197 0.00001 0.00010 0.00005 0.00014 -0.02183 D34 3.12853 0.00005 0.00012 0.00002 0.00014 3.12867 D35 3.12817 -0.00008 0.00006 0.00008 0.00014 3.12831 D36 -0.00452 -0.00004 0.00008 0.00006 0.00013 -0.00438 D37 1.12022 -0.00012 -0.00021 0.00000 -0.00021 1.12001 D38 -1.22477 -0.00003 -0.00021 0.00002 -0.00019 -1.22496 D39 -2.99542 -0.00004 -0.00024 -0.00006 -0.00030 -2.99571 D40 0.94278 0.00004 -0.00024 -0.00004 -0.00028 0.94250 D41 -1.01970 -0.00003 -0.00021 0.00003 -0.00019 -1.01989 D42 2.91850 0.00006 -0.00022 0.00004 -0.00017 2.91833 D43 -0.69042 0.00013 -0.00012 -0.00004 -0.00016 -0.69058 D44 1.47280 -0.00001 -0.00013 -0.00005 -0.00019 1.47262 D45 -2.87869 0.00013 -0.00017 -0.00004 -0.00021 -2.87889 D46 -0.24913 0.00012 0.00017 0.00005 0.00022 -0.24891 D47 1.79479 -0.00017 0.00018 -0.00002 0.00016 1.79495 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000790 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-1.078877D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4489 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0903 -DE/DX = 0.0 ! ! R4 R(2,3) 1.459 -DE/DX = 0.0 ! ! R5 R(2,9) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4614 -DE/DX = 0.0 ! ! R7 R(3,10) 1.379 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.4616 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3647 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.3531 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0905 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0881 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0855 -DE/DX = 0.0 ! ! R14 R(10,17) 2.2259 -DE/DX = 0.0055 ! ! R15 R(10,19) 1.087 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0839 -DE/DX = 0.0 ! ! R17 R(11,15) 2.2 -DE/DX = -0.0012 ! ! R18 R(11,18) 1.083 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4525 -DE/DX = 0.0 ! ! R20 R(16,17) 1.43 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8093 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5144 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6755 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3037 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0962 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.6804 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4105 -DE/DX = 0.0001 ! ! A9 A(4,3,10) 121.5042 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 117.9476 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.3162 -DE/DX = 0.0002 ! ! A12 A(5,4,11) 120.4204 -DE/DX = -0.0001 ! ! A13 A(4,5,6) 121.697 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9155 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3858 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2473 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8678 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8831 -DE/DX = 0.0 ! ! A19 A(3,10,7) 120.813 -DE/DX = 0.0001 ! ! A20 A(3,10,17) 97.4502 -DE/DX = -0.0004 ! ! A21 A(3,10,19) 122.0353 -DE/DX = 0.0 ! ! A22 A(7,10,17) 103.3456 -DE/DX = 0.0004 ! ! A23 A(7,10,19) 112.1226 -DE/DX = 0.0 ! ! A24 A(17,10,19) 91.6296 -DE/DX = -0.0001 ! ! A25 A(4,11,14) 124.316 -DE/DX = 0.0 ! ! A26 A(4,11,15) 96.2653 -DE/DX = 0.0005 ! ! A27 A(4,11,18) 122.3435 -DE/DX = 0.0 ! ! A28 A(14,11,15) 74.1622 -DE/DX = 0.0001 ! ! A29 A(14,11,18) 113.1641 -DE/DX = 0.0 ! ! A30 A(15,11,18) 103.2952 -DE/DX = -0.0005 ! ! A31 A(11,15,17) 119.7235 -DE/DX = 0.0006 ! ! A32 A(10,17,15) 97.4169 -DE/DX = -0.0008 ! ! A33 A(10,17,16) 105.5402 -DE/DX = 0.0003 ! ! A34 A(15,17,16) 129.2983 -DE/DX = 0.0002 ! ! D1 D(6,1,2,3) 0.8395 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.0774 -DE/DX = -0.0001 ! ! D3 D(8,1,2,3) -179.4909 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.5922 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0815 -DE/DX = 0.0001 ! ! D6 D(2,1,6,13) 179.5916 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.6004 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0904 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5667 -DE/DX = -0.0001 ! ! D10 D(1,2,3,10) -173.3727 -DE/DX = -0.0002 ! ! D11 D(9,2,3,4) 179.3536 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.5475 -DE/DX = -0.0001 ! ! D13 D(2,3,4,5) -0.5554 -DE/DX = 0.0002 ! ! D14 D(2,3,4,11) -174.1278 -DE/DX = 0.0002 ! ! D15 D(10,3,4,5) 172.1674 -DE/DX = 0.0003 ! ! D16 D(10,3,4,11) -1.405 -DE/DX = 0.0003 ! ! D17 D(2,3,10,7) -5.2015 -DE/DX = 0.0002 ! ! D18 D(2,3,10,17) 105.2273 -DE/DX = 0.0005 ! ! D19 D(2,3,10,19) -158.1312 -DE/DX = 0.0001 ! ! D20 D(4,3,10,7) -177.7279 -DE/DX = 0.0001 ! ! D21 D(4,3,10,17) -67.2992 -DE/DX = 0.0004 ! ! D22 D(4,3,10,19) 29.3423 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.4787 -DE/DX = -0.0001 ! ! D24 D(3,4,5,12) -178.9901 -DE/DX = -0.0001 ! ! D25 D(11,4,5,6) 175.1112 -DE/DX = -0.0001 ! ! D26 D(11,4,5,12) -5.3577 -DE/DX = -0.0001 ! ! D27 D(3,4,11,14) -18.1949 -DE/DX = 0.0001 ! ! D28 D(3,4,11,15) 56.8847 -DE/DX = 0.0005 ! ! D29 D(3,4,11,18) 166.9661 -DE/DX = 0.0002 ! ! D30 D(5,4,11,14) 168.3902 -DE/DX = 0.0001 ! ! D31 D(5,4,11,15) -116.5302 -DE/DX = 0.0006 ! ! D32 D(5,4,11,18) -6.4488 -DE/DX = 0.0002 ! ! D33 D(4,5,6,1) -1.2586 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.2515 -DE/DX = 0.0001 ! ! D35 D(12,5,6,1) 179.2311 -DE/DX = -0.0001 ! ! D36 D(12,5,6,13) -0.2587 -DE/DX = 0.0 ! ! D37 D(3,10,17,15) 64.1838 -DE/DX = -0.0001 ! ! D38 D(3,10,17,16) -70.174 -DE/DX = 0.0 ! ! D39 D(7,10,17,15) -171.6248 -DE/DX = 0.0 ! ! D40 D(7,10,17,16) 54.0173 -DE/DX = 0.0 ! ! D41 D(19,10,17,15) -58.4246 -DE/DX = 0.0 ! ! D42 D(19,10,17,16) 167.2176 -DE/DX = 0.0001 ! ! D43 D(4,11,15,17) -39.5582 -DE/DX = 0.0001 ! ! D44 D(14,11,15,17) 84.3854 -DE/DX = 0.0 ! ! D45 D(18,11,15,17) -164.9366 -DE/DX = 0.0001 ! ! D46 D(11,15,17,10) -14.2741 -DE/DX = 0.0001 ! ! D47 D(11,15,17,16) 102.834 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.989392 -0.736615 0.655668 2 6 0 1.901909 -1.279699 0.058435 3 6 0 0.828638 -0.448712 -0.476571 4 6 0 0.957595 1.000166 -0.336141 5 6 0 2.144373 1.519862 0.340395 6 6 0 3.116734 0.699345 0.800882 7 1 0 -0.425227 -2.105269 -1.021792 8 1 0 3.794466 -1.358603 1.047687 9 1 0 1.790840 -2.359371 -0.041808 10 6 0 -0.328106 -1.026076 -0.956436 11 6 0 -0.053269 1.841018 -0.701681 12 1 0 2.215260 2.602408 0.450906 13 1 0 4.007131 1.083688 1.294313 14 1 0 -0.870747 1.564856 -1.357709 15 8 0 -1.589215 0.948336 0.596005 16 8 0 -1.203682 -1.303534 1.847320 17 16 0 -1.647758 -0.494184 0.755300 18 1 0 -0.067095 2.886887 -0.420824 19 1 0 -0.980179 -0.513110 -1.658739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354345 0.000000 3 C 2.456362 1.459000 0.000000 4 C 2.851016 2.499041 1.461368 0.000000 5 C 2.430050 2.824152 2.504771 1.461584 0.000000 6 C 1.448891 2.437959 2.860997 2.458697 1.353063 7 H 4.043107 2.695184 2.147935 3.467858 4.647577 8 H 1.090271 2.136964 3.456501 3.940381 3.392436 9 H 2.134558 1.089988 2.182995 3.473818 3.914014 10 C 3.699792 2.463180 1.379013 2.478598 3.778455 11 C 4.212408 3.760236 2.464000 1.364734 2.453303 12 H 3.433698 3.914458 3.477394 2.183655 1.090479 13 H 2.181092 3.397787 3.948050 3.459050 2.137773 14 H 4.924544 4.217176 2.778267 2.169173 3.460713 15 O 4.879167 4.176251 2.991351 2.712531 3.785718 16 O 4.395828 3.584044 3.203360 3.840007 4.631615 17 S 4.644552 3.701728 2.766245 3.195651 4.313790 18 H 4.861144 4.633261 3.454224 2.148692 2.709023 19 H 4.600427 3.441333 2.161825 2.791816 4.229933 6 7 8 9 10 6 C 0.000000 7 H 4.871703 0.000000 8 H 2.180684 4.758788 0.000000 9 H 3.438584 2.436368 2.490593 0.000000 10 C 4.234639 1.085524 4.595942 2.665361 0.000000 11 C 3.689177 3.976683 5.301219 4.634591 2.891481 12 H 2.134663 5.594930 4.305769 5.004213 4.649218 13 H 1.088118 5.931239 2.463906 4.307182 5.320832 14 H 4.616126 3.712297 6.008057 4.920894 2.677389 15 O 4.716983 3.646456 5.874522 4.772055 2.810476 16 O 4.875710 3.079054 5.062008 3.694694 2.950367 17 S 4.911921 2.692254 5.518198 3.992275 2.225855 18 H 4.051502 5.040937 5.923880 5.578422 3.958066 19 H 4.929957 1.802400 5.553092 3.701580 1.086997 11 12 13 14 15 11 C 0.000000 12 H 2.656012 0.000000 13 H 4.587417 2.495726 0.000000 14 H 1.083931 3.724385 5.573010 0.000000 15 O 2.200000 4.151029 5.641369 2.171012 0.000000 16 O 4.208213 5.375455 5.758231 4.314014 2.604869 17 S 3.180936 4.960287 5.895591 3.050934 1.452469 18 H 1.083012 2.459673 4.774154 1.808694 2.666227 19 H 2.705002 4.936384 6.011950 2.102507 2.755108 16 17 18 19 16 O 0.000000 17 S 1.429950 0.000000 18 H 4.898564 3.913234 0.000000 19 H 3.600996 2.504716 3.731773 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.476058 -1.232008 0.195047 2 6 0 1.358604 -1.412490 -0.548573 3 6 0 0.459903 -0.305858 -0.859031 4 6 0 0.798262 1.012914 -0.328041 5 6 0 2.005103 1.133962 0.487502 6 6 0 2.810560 0.073486 0.727100 7 1 0 -0.994039 -1.531188 -1.858154 8 1 0 3.150976 -2.058365 0.419345 9 1 0 1.091419 -2.393931 -0.940315 10 6 0 -0.738482 -0.538688 -1.500389 11 6 0 -0.048079 2.073866 -0.471519 12 1 0 2.232441 2.121977 0.889110 13 1 0 3.716058 0.162759 1.323846 14 1 0 -0.854959 2.118551 -1.193915 15 8 0 -1.780577 1.132645 0.504471 16 8 0 -1.821231 -1.401758 1.104881 17 16 0 -2.067433 -0.270936 0.265010 18 1 0 0.079378 2.995751 0.082372 19 1 0 -1.259454 0.241229 -2.049825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6717010 0.8141536 0.6823644 ********************************************************************** 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 -- -1.16348 -1.09881 -1.07477 -1.01831 -0.99293 Alpha occ. eigenvalues -- -0.90582 -0.84942 -0.77590 -0.74488 -0.71239 Alpha occ. eigenvalues -- -0.63518 -0.61262 -0.59383 -0.56206 -0.53960 Alpha occ. eigenvalues -- -0.53443 -0.52945 -0.51522 -0.51020 -0.49825 Alpha occ. eigenvalues -- -0.47955 -0.45588 -0.43635 -0.43377 -0.42034 Alpha occ. eigenvalues -- -0.40274 -0.38171 -0.34361 -0.30874 Alpha virt. eigenvalues -- -0.04236 -0.00256 0.02536 0.03035 0.04660 Alpha virt. eigenvalues -- 0.09096 0.10532 0.13761 0.14008 0.15492 Alpha virt. eigenvalues -- 0.16620 0.17724 0.18477 0.19129 0.20370 Alpha virt. eigenvalues -- 0.20541 0.21084 0.21249 0.21297 0.22048 Alpha virt. eigenvalues -- 0.22194 0.22418 0.22955 0.28703 0.29606 Alpha virt. eigenvalues -- 0.30297 0.30664 0.33834 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055597 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.242931 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808754 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.123192 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.083841 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.204965 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823636 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856308 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.836500 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.531308 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.118751 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854720 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845484 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844665 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.664455 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.641381 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.789138 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851664 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.822710 Mulliken charges: 1 1 C -0.055597 2 C -0.242931 3 C 0.191246 4 C -0.123192 5 C -0.083841 6 C -0.204965 7 H 0.176364 8 H 0.143692 9 H 0.163500 10 C -0.531308 11 C -0.118751 12 H 0.145280 13 H 0.154516 14 H 0.155335 15 O -0.664455 16 O -0.641381 17 S 1.210862 18 H 0.148336 19 H 0.177290 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.088094 2 C -0.079431 3 C 0.191246 4 C -0.123192 5 C 0.061439 6 C -0.050450 10 C -0.177654 11 C 0.184921 15 O -0.664455 16 O -0.641381 17 S 1.210862 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9039 Y= 1.3314 Z= -2.8330 Tot= 3.2582 N-N= 3.410840628766D+02 E-N=-6.107414748402D+02 KE=-3.437562265325D+01 1|1| IMPERIAL COLLEGE-CHWS-101|FOpt|RPM6|ZDO|C8H8O2S1|SL8514|05-Mar-20 17|0||# opt=modredundant freq pm6 geom=connectivity int=grid=ultrafine ||ex3 DA endo pre ts pm6||0,1|C,2.9893923082,-0.7366149896,0.655668360 9|C,1.9019086632,-1.279699407,0.0584348808|C,0.8286379379,-0.448711908 5,-0.4765712103|C,0.9575948131,1.0001657491,-0.3361408333|C,2.14437326 11,1.5198616405,0.3403951824|C,3.1167335708,0.6993453387,0.8008815584| H,-0.4252273945,-2.1052694393,-1.0217918446|H,3.7944657916,-1.35860255 33,1.0476865873|H,1.790840317,-2.3593706725,-0.0418083236|C,-0.3281061 302,-1.0260763246,-0.9564360852|C,-0.0532692229,1.8410177785,-0.701681 2185|H,2.215260406,2.6024082143,0.450906495|H,4.0071312367,1.083687847 7,1.2943126417|H,-0.87074663,1.5648560526,-1.3577093239|O,-1.589215296 2,0.948336406,0.5960049373|O,-1.203682217,-1.3035337617,1.8473197851|S ,-1.6477582033,-0.4941838678,0.7553000828|H,-0.0670954259,2.8868867732 ,-0.4208237087|H,-0.9801790257,-0.5131096763,-1.6587386335||Version=EM 64W-G09RevD.01|State=1-A|HF=-0.0046987|RMSD=8.360e-009|RMSF=1.177e-003 |Dipole=0.2432346,0.249257,-1.2336475|PG=C01 [X(C8H8O2S1)]||@ DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 0 days 0 hours 1 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 05 16:54:04 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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=2,8=2,9=2,10=2,18=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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pre_ts_pm6.chk" ---------------------- ex3 DA endo pre ts pm6 ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.9893923082,-0.7366149896,0.6556683609 C,0,1.9019086632,-1.279699407,0.0584348808 C,0,0.8286379379,-0.4487119085,-0.4765712103 C,0,0.9575948131,1.0001657491,-0.3361408333 C,0,2.1443732611,1.5198616405,0.3403951824 C,0,3.1167335708,0.6993453387,0.8008815584 H,0,-0.4252273945,-2.1052694393,-1.0217918446 H,0,3.7944657916,-1.3586025533,1.0476865873 H,0,1.790840317,-2.3593706725,-0.0418083236 C,0,-0.3281061302,-1.0260763246,-0.9564360852 C,0,-0.0532692229,1.8410177785,-0.7016812185 H,0,2.215260406,2.6024082143,0.450906495 H,0,4.0071312367,1.0836878477,1.2943126417 H,0,-0.87074663,1.5648560526,-1.3577093239 O,0,-1.5892152962,0.948336406,0.5960049373 O,0,-1.203682217,-1.3035337617,1.8473197851 S,0,-1.6477582033,-0.4941838678,0.7553000828 H,0,-0.0670954259,2.8868867732,-0.4208237087 H,0,-0.9801790257,-0.5131096763,-1.6587386335 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4489 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0903 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.459 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4614 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.379 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4616 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3647 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3531 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0905 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0881 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0855 calculate D2E/DX2 analytically ! ! R14 R(10,17) 2.2259 frozen, calculate D2E/DX2 analyt! ! R15 R(10,19) 1.087 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0839 calculate D2E/DX2 analytically ! ! R17 R(11,15) 2.2 frozen, calculate D2E/DX2 analyt! ! R18 R(11,18) 1.083 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4525 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.43 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8093 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5144 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6755 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3037 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0962 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.6804 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4105 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5042 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.9476 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.3162 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4204 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.697 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9155 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3858 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2473 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8678 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8831 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 120.813 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 97.4502 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 122.0353 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 103.3456 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 112.1226 calculate D2E/DX2 analytically ! ! A24 A(17,10,19) 91.6296 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 124.316 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 96.2653 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 122.3435 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 74.1622 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 113.1641 calculate D2E/DX2 analytically ! ! A30 A(15,11,18) 103.2952 calculate D2E/DX2 analytically ! ! A31 A(11,15,17) 119.7235 calculate D2E/DX2 analytically ! ! A32 A(10,17,15) 97.4169 calculate D2E/DX2 analytically ! ! A33 A(10,17,16) 105.5402 calculate D2E/DX2 analytically ! ! A34 A(15,17,16) 129.2983 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8395 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.0774 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.4909 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.5922 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0815 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.5916 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.6004 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0904 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5667 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.3727 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.3536 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.5475 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.5554 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.1278 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.1674 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.405 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -5.2015 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 105.2273 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -158.1312 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -177.7279 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) -67.2992 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 29.3423 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 1.4787 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -178.9901 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 175.1112 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -5.3577 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -18.1949 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) 56.8847 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 166.9661 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 168.3902 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) -116.5302 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -6.4488 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.2586 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.2515 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.2311 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.2587 calculate D2E/DX2 analytically ! ! D37 D(3,10,17,15) 64.1838 calculate D2E/DX2 analytically ! ! D38 D(3,10,17,16) -70.174 calculate D2E/DX2 analytically ! ! D39 D(7,10,17,15) -171.6248 calculate D2E/DX2 analytically ! ! D40 D(7,10,17,16) 54.0173 calculate D2E/DX2 analytically ! ! D41 D(19,10,17,15) -58.4246 calculate D2E/DX2 analytically ! ! D42 D(19,10,17,16) 167.2176 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,17) -39.5582 calculate D2E/DX2 analytically ! ! D44 D(14,11,15,17) 84.3854 calculate D2E/DX2 analytically ! ! D45 D(18,11,15,17) -164.9366 calculate D2E/DX2 analytically ! ! D46 D(11,15,17,10) -14.2741 calculate D2E/DX2 analytically ! ! D47 D(11,15,17,16) 102.834 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.989392 -0.736615 0.655668 2 6 0 1.901909 -1.279699 0.058435 3 6 0 0.828638 -0.448712 -0.476571 4 6 0 0.957595 1.000166 -0.336141 5 6 0 2.144373 1.519862 0.340395 6 6 0 3.116734 0.699345 0.800882 7 1 0 -0.425227 -2.105269 -1.021792 8 1 0 3.794466 -1.358603 1.047687 9 1 0 1.790840 -2.359371 -0.041808 10 6 0 -0.328106 -1.026076 -0.956436 11 6 0 -0.053269 1.841018 -0.701681 12 1 0 2.215260 2.602408 0.450906 13 1 0 4.007131 1.083688 1.294313 14 1 0 -0.870747 1.564856 -1.357709 15 8 0 -1.589215 0.948336 0.596005 16 8 0 -1.203682 -1.303534 1.847320 17 16 0 -1.647758 -0.494184 0.755300 18 1 0 -0.067095 2.886887 -0.420824 19 1 0 -0.980179 -0.513110 -1.658739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354345 0.000000 3 C 2.456362 1.459000 0.000000 4 C 2.851016 2.499041 1.461368 0.000000 5 C 2.430050 2.824152 2.504771 1.461584 0.000000 6 C 1.448891 2.437959 2.860997 2.458697 1.353063 7 H 4.043107 2.695184 2.147935 3.467858 4.647577 8 H 1.090271 2.136964 3.456501 3.940381 3.392436 9 H 2.134558 1.089988 2.182995 3.473818 3.914014 10 C 3.699792 2.463180 1.379013 2.478598 3.778455 11 C 4.212408 3.760236 2.464000 1.364734 2.453303 12 H 3.433698 3.914458 3.477394 2.183655 1.090479 13 H 2.181092 3.397787 3.948050 3.459050 2.137773 14 H 4.924544 4.217176 2.778267 2.169173 3.460713 15 O 4.879167 4.176251 2.991351 2.712531 3.785718 16 O 4.395828 3.584044 3.203360 3.840007 4.631615 17 S 4.644552 3.701728 2.766245 3.195651 4.313790 18 H 4.861144 4.633261 3.454224 2.148692 2.709023 19 H 4.600427 3.441333 2.161825 2.791816 4.229933 6 7 8 9 10 6 C 0.000000 7 H 4.871703 0.000000 8 H 2.180684 4.758788 0.000000 9 H 3.438584 2.436368 2.490593 0.000000 10 C 4.234639 1.085524 4.595942 2.665361 0.000000 11 C 3.689177 3.976683 5.301219 4.634591 2.891481 12 H 2.134663 5.594930 4.305769 5.004213 4.649218 13 H 1.088118 5.931239 2.463906 4.307182 5.320832 14 H 4.616126 3.712297 6.008057 4.920894 2.677389 15 O 4.716983 3.646456 5.874522 4.772055 2.810476 16 O 4.875710 3.079054 5.062008 3.694694 2.950367 17 S 4.911921 2.692254 5.518198 3.992275 2.225855 18 H 4.051502 5.040937 5.923880 5.578422 3.958066 19 H 4.929957 1.802400 5.553092 3.701580 1.086997 11 12 13 14 15 11 C 0.000000 12 H 2.656012 0.000000 13 H 4.587417 2.495726 0.000000 14 H 1.083931 3.724385 5.573010 0.000000 15 O 2.200000 4.151029 5.641369 2.171012 0.000000 16 O 4.208213 5.375455 5.758231 4.314014 2.604869 17 S 3.180936 4.960287 5.895591 3.050934 1.452469 18 H 1.083012 2.459673 4.774154 1.808694 2.666227 19 H 2.705002 4.936384 6.011950 2.102507 2.755108 16 17 18 19 16 O 0.000000 17 S 1.429950 0.000000 18 H 4.898564 3.913234 0.000000 19 H 3.600996 2.504716 3.731773 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.476058 -1.232008 0.195047 2 6 0 1.358604 -1.412490 -0.548573 3 6 0 0.459903 -0.305858 -0.859031 4 6 0 0.798262 1.012914 -0.328041 5 6 0 2.005103 1.133962 0.487502 6 6 0 2.810560 0.073486 0.727100 7 1 0 -0.994039 -1.531188 -1.858154 8 1 0 3.150976 -2.058365 0.419345 9 1 0 1.091419 -2.393931 -0.940315 10 6 0 -0.738482 -0.538688 -1.500389 11 6 0 -0.048079 2.073866 -0.471519 12 1 0 2.232441 2.121977 0.889110 13 1 0 3.716058 0.162759 1.323846 14 1 0 -0.854959 2.118551 -1.193915 15 8 0 -1.780577 1.132645 0.504471 16 8 0 -1.821231 -1.401758 1.104881 17 16 0 -2.067433 -0.270936 0.265010 18 1 0 0.079378 2.995751 0.082372 19 1 0 -1.259454 0.241229 -2.049825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6717010 0.8141536 0.6823644 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 341.0840628766 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pre_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.469873460310E-02 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9999 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=3.04D-01 Max=4.75D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.76D-02 Max=8.81D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.72D-02 Max=2.49D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.64D-03 Max=5.80D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.53D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.34D-04 Max=3.04D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.55D-05 Max=8.20D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.11D-05 Max=2.67D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.17D-06 Max=9.51D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.96D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.44D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=9.67D-08 Max=7.50D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.55D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.83D-09 Max=4.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 109.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16348 -1.09881 -1.07477 -1.01831 -0.99293 Alpha occ. eigenvalues -- -0.90582 -0.84942 -0.77590 -0.74488 -0.71239 Alpha occ. eigenvalues -- -0.63518 -0.61262 -0.59383 -0.56206 -0.53960 Alpha occ. eigenvalues -- -0.53443 -0.52945 -0.51522 -0.51020 -0.49825 Alpha occ. eigenvalues -- -0.47955 -0.45588 -0.43635 -0.43377 -0.42034 Alpha occ. eigenvalues -- -0.40274 -0.38171 -0.34361 -0.30874 Alpha virt. eigenvalues -- -0.04236 -0.00256 0.02536 0.03035 0.04660 Alpha virt. eigenvalues -- 0.09096 0.10532 0.13761 0.14008 0.15492 Alpha virt. eigenvalues -- 0.16620 0.17724 0.18477 0.19129 0.20370 Alpha virt. eigenvalues -- 0.20541 0.21084 0.21249 0.21297 0.22048 Alpha virt. eigenvalues -- 0.22194 0.22418 0.22955 0.28703 0.29606 Alpha virt. eigenvalues -- 0.30297 0.30664 0.33834 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055597 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.242931 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808754 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.123192 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.083841 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.204965 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823636 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856308 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.836500 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.531308 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.118751 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854720 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845484 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844665 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.664455 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.641381 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.789138 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851664 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.822710 Mulliken charges: 1 1 C -0.055597 2 C -0.242931 3 C 0.191246 4 C -0.123192 5 C -0.083841 6 C -0.204965 7 H 0.176364 8 H 0.143692 9 H 0.163500 10 C -0.531308 11 C -0.118751 12 H 0.145280 13 H 0.154516 14 H 0.155335 15 O -0.664455 16 O -0.641381 17 S 1.210862 18 H 0.148336 19 H 0.177290 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.088094 2 C -0.079431 3 C 0.191246 4 C -0.123192 5 C 0.061439 6 C -0.050450 10 C -0.177654 11 C 0.184921 15 O -0.664455 16 O -0.641381 17 S 1.210862 APT charges: 1 1 C 0.098440 2 C -0.386115 3 C 0.425314 4 C -0.347602 5 C -0.016775 6 C -0.377174 7 H 0.229350 8 H 0.175573 9 H 0.180685 10 C -0.819393 11 C -0.015886 12 H 0.164671 13 H 0.195837 14 H 0.137467 15 O -0.479392 16 O -0.582735 17 S 1.037831 18 H 0.192113 19 H 0.187834 Sum of APT charges = 0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.274012 2 C -0.205430 3 C 0.425314 4 C -0.347602 5 C 0.147896 6 C -0.181337 10 C -0.402210 11 C 0.313694 15 O -0.479392 16 O -0.582735 17 S 1.037831 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9039 Y= 1.3314 Z= -2.8330 Tot= 3.2582 N-N= 3.410840628766D+02 E-N=-6.107414748454D+02 KE=-3.437562265716D+01 Exact polarizability: 140.896 2.567 130.326 17.684 1.650 56.698 Approx polarizability: 103.098 -5.083 125.971 17.854 -1.079 48.369 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 --- -292.6785 -20.9018 -15.7696 -0.0890 -0.0066 0.0308 Low frequencies --- 6.3969 62.7586 86.7418 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.9518173 17.5117030 48.5167950 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 -- -292.6777 62.5962 86.7018 Red. masses -- 6.4131 7.1748 5.5416 Frc consts -- 0.3237 0.0166 0.0245 IR Inten -- 35.0595 1.6946 0.2597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.12 0.06 0.00 -0.22 -0.03 0.22 2 6 0.00 -0.01 0.02 0.03 -0.01 0.16 -0.19 -0.01 0.16 3 6 0.00 0.01 -0.05 0.03 -0.02 0.11 -0.06 0.05 -0.02 4 6 0.05 0.08 -0.04 0.05 0.00 0.02 0.00 0.06 -0.09 5 6 0.06 0.01 0.00 0.16 0.08 -0.15 0.04 0.07 -0.16 6 6 0.01 0.00 0.02 0.21 0.11 -0.18 -0.08 0.01 0.01 7 1 0.11 0.05 -0.20 0.04 -0.06 0.15 -0.07 0.09 -0.06 8 1 -0.01 -0.02 0.03 0.13 0.07 0.01 -0.35 -0.09 0.40 9 1 -0.02 -0.01 0.03 -0.04 -0.05 0.31 -0.28 -0.03 0.29 10 6 0.20 0.03 -0.23 0.03 -0.04 0.10 -0.05 0.08 -0.06 11 6 0.30 0.16 -0.20 0.01 -0.02 0.07 -0.02 0.05 -0.04 12 1 0.07 0.00 0.01 0.21 0.12 -0.26 0.16 0.11 -0.32 13 1 0.00 -0.04 0.04 0.30 0.17 -0.33 -0.06 0.01 -0.01 14 1 -0.02 0.03 0.15 -0.05 -0.05 0.14 -0.08 0.04 0.03 15 8 -0.30 -0.09 0.13 0.07 -0.04 0.13 0.15 -0.05 0.14 16 8 -0.04 -0.06 0.01 -0.40 -0.13 -0.16 0.15 -0.14 -0.17 17 16 -0.08 -0.03 0.12 -0.10 0.02 -0.04 0.09 -0.02 0.00 18 1 0.48 0.27 -0.43 0.04 -0.01 0.05 0.02 0.06 -0.05 19 1 -0.03 0.08 0.06 0.08 -0.07 0.02 -0.01 0.09 -0.08 4 5 6 A A A Frequencies -- 111.9802 186.9783 231.0544 Red. masses -- 6.1527 8.5621 4.7136 Frc consts -- 0.0455 0.1764 0.1483 IR Inten -- 2.7032 0.7494 13.5899 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.01 -0.14 -0.02 0.08 0.03 0.04 -0.13 2 6 -0.12 -0.03 0.16 -0.05 0.09 -0.08 -0.11 0.04 0.06 3 6 -0.03 0.02 0.12 0.04 0.15 -0.11 -0.10 0.05 0.16 4 6 0.02 0.01 0.11 0.08 0.11 -0.06 0.01 0.05 0.05 5 6 0.15 0.00 -0.07 0.11 0.05 -0.10 -0.04 -0.01 0.14 6 6 0.16 -0.02 -0.16 -0.03 -0.03 0.03 0.01 -0.01 -0.01 7 1 -0.01 0.10 -0.02 0.05 0.17 -0.18 -0.12 0.05 0.17 8 1 -0.07 -0.09 0.03 -0.27 -0.10 0.20 0.11 0.05 -0.32 9 1 -0.26 -0.05 0.31 -0.06 0.12 -0.15 -0.17 0.03 0.11 10 6 -0.02 0.08 0.05 0.01 0.14 -0.06 -0.16 0.05 0.21 11 6 0.02 0.02 0.20 0.03 0.10 0.11 0.18 0.15 -0.21 12 1 0.26 0.01 -0.16 0.24 0.06 -0.20 -0.10 -0.06 0.30 13 1 0.28 -0.02 -0.35 -0.05 -0.10 0.07 0.01 -0.05 -0.01 14 1 -0.01 0.07 0.23 0.03 0.18 0.12 0.18 0.08 -0.21 15 8 -0.25 0.00 -0.17 0.11 -0.14 -0.19 0.12 -0.06 -0.13 16 8 0.24 0.09 0.04 -0.30 0.04 0.37 0.01 -0.09 -0.03 17 16 -0.06 -0.06 -0.10 0.08 -0.18 -0.03 0.00 -0.07 -0.02 18 1 0.05 -0.01 0.24 0.01 0.02 0.25 0.27 0.24 -0.38 19 1 0.08 0.12 0.00 -0.03 0.18 0.02 -0.08 0.06 0.11 7 8 9 A A A Frequencies -- 246.7980 299.0904 314.5215 Red. masses -- 4.2796 14.5571 8.1378 Frc consts -- 0.1536 0.7672 0.4743 IR Inten -- 5.4466 54.1161 77.1009 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.08 0.04 0.05 -0.04 -0.01 -0.02 -0.04 2 6 0.12 0.06 -0.16 -0.01 -0.01 0.04 -0.01 0.00 -0.03 3 6 0.05 0.03 -0.03 -0.02 -0.04 0.00 -0.05 -0.01 0.07 4 6 0.12 0.04 -0.11 0.01 -0.03 -0.03 -0.05 0.03 -0.03 5 6 0.14 0.03 -0.13 -0.04 0.01 0.05 -0.02 -0.01 -0.05 6 6 -0.04 -0.04 0.15 0.00 0.04 0.03 -0.08 -0.03 0.03 7 1 -0.11 -0.07 0.34 0.04 0.04 -0.19 -0.01 -0.28 0.34 8 1 -0.07 -0.05 0.13 0.10 0.08 -0.10 0.04 0.00 -0.13 9 1 0.25 0.12 -0.38 0.00 -0.04 0.11 0.02 0.02 -0.12 10 6 -0.12 -0.03 0.25 0.01 0.02 -0.09 -0.10 -0.17 0.18 11 6 0.06 0.01 0.01 0.06 -0.01 -0.08 0.06 0.11 0.01 12 1 0.25 0.07 -0.29 -0.14 0.00 0.14 0.03 -0.01 -0.08 13 1 -0.16 -0.10 0.33 -0.04 0.04 0.09 -0.13 -0.05 0.12 14 1 -0.01 0.00 0.08 -0.07 -0.08 0.07 -0.15 0.13 0.25 15 8 -0.04 -0.01 0.00 0.30 -0.25 0.45 -0.27 0.04 0.25 16 8 0.07 -0.03 -0.06 0.17 0.34 0.24 -0.10 0.07 0.04 17 16 -0.13 -0.01 0.00 -0.26 -0.07 -0.29 0.28 0.00 -0.20 18 1 0.07 -0.01 0.04 0.16 0.05 -0.19 0.29 0.15 -0.10 19 1 -0.11 -0.08 0.15 0.13 0.05 -0.16 -0.04 -0.33 -0.13 10 11 12 A A A Frequencies -- 346.3645 419.9370 432.4921 Red. masses -- 2.7984 2.5962 2.5736 Frc consts -- 0.1978 0.2697 0.2836 IR Inten -- 18.0677 1.8770 10.1936 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 -0.07 -0.09 0.03 -0.08 0.01 0.15 2 6 0.02 -0.03 -0.01 -0.02 0.06 -0.06 0.10 0.01 -0.13 3 6 0.06 -0.01 0.04 0.07 0.15 0.00 -0.04 -0.07 -0.01 4 6 0.06 -0.01 0.02 0.01 0.13 0.08 -0.10 -0.10 0.13 5 6 0.05 0.01 0.01 0.03 -0.02 0.09 -0.05 0.00 0.03 6 6 0.02 -0.02 0.01 0.04 -0.07 -0.10 0.07 0.07 -0.10 7 1 -0.15 0.35 -0.15 0.30 -0.24 0.23 -0.10 0.08 -0.13 8 1 0.01 -0.02 0.01 -0.23 -0.18 0.18 -0.24 -0.04 0.45 9 1 0.02 -0.01 -0.04 -0.12 0.10 -0.11 0.27 0.03 -0.31 10 6 -0.02 0.24 0.07 0.10 -0.11 0.04 -0.07 0.02 0.02 11 6 -0.11 -0.16 -0.16 -0.10 0.03 -0.09 0.09 0.02 -0.02 12 1 0.07 0.01 -0.01 0.09 -0.08 0.18 -0.04 0.04 -0.07 13 1 0.02 -0.04 0.02 0.16 -0.09 -0.27 0.27 0.17 -0.41 14 1 -0.04 -0.41 -0.26 0.00 -0.19 -0.22 0.10 0.08 -0.02 15 8 -0.09 0.01 0.07 0.01 -0.01 0.03 0.01 0.00 0.00 16 8 -0.03 0.00 0.02 0.01 0.01 0.00 0.00 0.00 0.00 17 16 0.04 -0.01 -0.02 -0.02 0.00 0.00 0.01 0.00 -0.01 18 1 -0.32 -0.04 -0.32 -0.34 0.09 -0.16 0.24 0.06 -0.11 19 1 0.13 0.43 0.16 -0.07 -0.33 -0.09 -0.06 0.11 0.12 13 14 15 A A A Frequencies -- 448.3898 490.1373 557.8116 Red. masses -- 2.8820 4.8174 6.7883 Frc consts -- 0.3414 0.6819 1.2445 IR Inten -- 3.5450 0.7212 1.7321 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.04 0.11 -0.18 0.04 0.24 -0.09 0.13 2 6 0.02 -0.01 -0.05 0.12 -0.16 0.03 0.13 0.30 0.15 3 6 -0.09 -0.02 0.22 0.18 -0.04 0.07 -0.14 0.07 -0.05 4 6 -0.12 0.01 0.18 -0.12 0.11 -0.11 -0.15 0.04 -0.06 5 6 0.08 0.04 -0.12 -0.18 -0.04 -0.08 -0.03 -0.34 -0.11 6 6 -0.09 -0.05 0.06 -0.15 -0.04 -0.14 0.22 -0.13 0.11 7 1 0.18 0.00 -0.19 -0.02 0.20 0.02 -0.11 0.04 -0.13 8 1 0.15 0.02 -0.25 0.15 -0.09 0.20 0.09 -0.23 -0.02 9 1 0.16 0.07 -0.35 0.01 -0.12 0.03 0.14 0.29 0.10 10 6 0.09 -0.02 -0.07 0.13 0.11 0.15 -0.14 0.03 -0.10 11 6 -0.06 0.03 -0.02 -0.06 0.20 0.01 -0.12 0.10 -0.07 12 1 0.35 0.12 -0.46 -0.15 -0.10 0.06 -0.02 -0.30 -0.15 13 1 -0.12 -0.07 0.11 -0.16 0.13 -0.14 0.17 0.13 0.13 14 1 -0.13 -0.11 0.05 -0.12 0.40 0.10 -0.12 0.12 -0.07 15 8 0.06 -0.01 -0.03 0.02 -0.01 -0.01 0.00 0.00 0.01 16 8 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 17 16 0.00 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 18 1 0.05 0.18 -0.29 0.11 0.12 0.13 -0.08 0.11 -0.09 19 1 0.08 0.00 -0.03 0.26 0.28 0.24 -0.15 0.03 -0.09 16 17 18 A A A Frequencies -- 673.6481 713.5907 775.8116 Red. masses -- 1.1271 2.7937 1.1407 Frc consts -- 0.3013 0.8382 0.4045 IR Inten -- 18.2255 1.7927 18.1457 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.05 -0.01 0.06 -0.01 -0.01 0.02 2 6 0.01 0.01 -0.02 0.00 0.02 -0.01 -0.02 -0.01 0.03 3 6 0.00 0.00 0.00 -0.14 -0.04 0.24 0.03 0.01 -0.04 4 6 0.02 0.01 -0.03 0.13 0.06 -0.21 -0.01 -0.01 0.01 5 6 0.00 0.00 0.01 -0.02 -0.01 0.04 -0.03 -0.01 0.03 6 6 0.02 0.00 -0.02 0.03 0.01 -0.05 -0.02 0.00 0.02 7 1 0.02 0.01 -0.03 -0.02 0.00 -0.04 -0.30 -0.08 0.56 8 1 -0.08 -0.03 0.11 0.01 0.00 -0.05 0.15 0.06 -0.22 9 1 -0.03 -0.01 0.05 0.33 0.15 -0.58 0.11 0.04 -0.18 10 6 0.00 0.00 0.01 0.02 0.00 -0.06 0.01 0.06 -0.02 11 6 -0.05 -0.04 0.04 -0.01 -0.02 0.01 0.00 -0.01 0.00 12 1 -0.13 -0.06 0.22 -0.19 -0.08 0.32 0.10 0.04 -0.18 13 1 -0.03 -0.03 0.08 0.10 0.03 -0.16 0.15 0.07 -0.24 14 1 -0.47 -0.23 0.49 0.00 0.06 0.01 -0.09 -0.04 0.10 15 8 0.02 0.00 -0.03 -0.01 0.00 0.00 0.00 -0.01 -0.01 16 8 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 17 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.35 0.21 -0.46 -0.13 -0.15 0.25 0.10 0.04 -0.10 19 1 -0.02 0.00 0.03 0.21 0.03 -0.18 0.29 -0.07 -0.45 19 20 21 A A A Frequencies -- 818.2262 821.5838 855.4641 Red. masses -- 1.2495 5.4201 2.9662 Frc consts -- 0.4929 2.1556 1.2790 IR Inten -- 34.8252 3.8054 24.1547 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.03 -0.20 0.26 -0.07 -0.03 0.04 -0.02 2 6 -0.03 -0.02 0.04 -0.10 -0.16 -0.12 -0.05 0.17 0.00 3 6 0.03 0.01 -0.04 0.09 -0.06 0.06 0.06 0.10 0.08 4 6 0.02 0.02 -0.05 -0.11 0.03 -0.04 0.01 -0.14 -0.02 5 6 -0.03 -0.03 0.05 0.01 -0.22 -0.07 -0.12 -0.08 -0.09 6 6 -0.01 -0.01 0.06 0.28 0.03 0.17 -0.06 0.00 -0.03 7 1 0.18 0.05 -0.29 -0.02 0.03 0.14 0.56 -0.03 -0.03 8 1 0.22 0.10 -0.39 -0.31 0.14 -0.02 -0.13 -0.05 -0.08 9 1 0.09 0.02 -0.15 -0.01 -0.22 0.03 -0.18 0.20 0.00 10 6 0.01 -0.03 0.04 0.14 0.00 0.08 0.12 0.07 0.07 11 6 -0.01 0.00 0.00 -0.10 0.11 -0.05 0.07 -0.14 -0.01 12 1 0.15 0.05 -0.24 -0.14 -0.16 -0.08 -0.17 -0.02 -0.18 13 1 0.30 0.10 -0.43 0.20 -0.10 0.26 -0.07 0.14 -0.04 14 1 -0.12 -0.01 0.11 -0.09 0.28 -0.03 0.10 0.13 -0.01 15 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.09 0.02 16 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.01 -0.06 0.03 17 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.02 -0.01 18 1 0.04 0.00 -0.02 -0.02 0.04 0.05 0.48 -0.20 0.02 19 1 -0.26 0.04 0.37 0.37 0.11 0.01 0.08 -0.11 -0.10 22 23 24 A A A Frequencies -- 897.0693 904.3639 950.1918 Red. masses -- 1.6539 4.2452 1.5004 Frc consts -- 0.7842 2.0457 0.7981 IR Inten -- 12.8814 142.5930 3.8316 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.05 -0.01 -0.02 0.06 0.03 -0.03 -0.02 2 6 0.06 0.01 -0.10 -0.01 -0.10 0.04 0.00 -0.07 0.02 3 6 -0.04 -0.03 0.06 0.04 -0.01 -0.09 -0.01 0.02 0.00 4 6 0.04 0.03 -0.06 0.00 0.02 0.03 -0.03 -0.01 0.00 5 6 -0.02 0.01 0.09 0.08 0.06 -0.01 0.04 0.04 0.08 6 6 -0.04 -0.02 0.07 0.04 0.00 -0.01 0.05 0.01 -0.01 7 1 -0.05 0.02 -0.10 0.18 0.01 -0.35 0.26 -0.07 0.11 8 1 -0.16 -0.07 0.27 0.27 0.11 -0.26 -0.03 -0.03 0.16 9 1 -0.30 -0.13 0.51 0.24 -0.05 -0.25 0.10 -0.02 -0.13 10 6 -0.02 -0.02 -0.03 -0.08 -0.02 -0.04 -0.03 0.08 -0.02 11 6 -0.02 0.01 -0.01 -0.04 0.08 0.01 -0.07 -0.04 -0.10 12 1 0.30 0.11 -0.35 -0.08 -0.05 0.33 0.17 0.08 -0.12 13 1 0.22 0.04 -0.33 -0.01 -0.08 0.08 -0.05 -0.13 0.16 14 1 -0.06 0.06 0.04 0.08 0.09 -0.13 -0.20 0.51 0.14 15 8 0.00 0.07 0.01 0.02 0.31 0.05 0.00 -0.01 0.00 16 8 0.00 -0.05 0.03 0.02 -0.20 0.13 0.00 0.01 0.00 17 16 -0.01 -0.01 -0.01 -0.05 -0.06 -0.06 0.00 0.00 0.00 18 1 0.05 0.01 0.00 0.12 0.21 -0.24 0.33 -0.24 0.23 19 1 0.19 0.03 -0.16 0.05 -0.09 -0.25 -0.34 -0.22 -0.09 25 26 27 A A A Frequencies -- 959.5308 962.5066 985.8738 Red. masses -- 1.5409 1.5194 1.6899 Frc consts -- 0.8359 0.8293 0.9677 IR Inten -- 4.6813 4.0062 3.8212 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 -0.04 -0.03 0.05 0.08 0.03 -0.13 2 6 0.05 -0.09 -0.06 0.03 0.06 -0.05 -0.06 -0.01 0.09 3 6 -0.03 0.02 0.04 0.01 -0.01 0.00 0.01 0.00 -0.02 4 6 0.01 0.00 0.00 -0.04 -0.02 0.03 -0.01 -0.01 0.02 5 6 0.01 -0.02 -0.08 0.10 0.07 -0.05 0.05 0.02 -0.06 6 6 -0.02 0.01 0.07 -0.02 -0.02 0.05 -0.07 -0.03 0.11 7 1 0.41 -0.11 0.18 -0.17 0.04 -0.05 -0.06 0.01 0.01 8 1 0.15 0.11 -0.01 0.14 0.01 -0.34 -0.35 -0.14 0.52 9 1 -0.08 -0.16 0.24 -0.21 -0.01 0.26 0.21 0.09 -0.34 10 6 -0.03 0.12 -0.02 0.01 -0.04 0.01 0.01 -0.01 0.00 11 6 0.02 0.02 0.04 -0.05 -0.03 -0.07 -0.01 0.00 -0.01 12 1 -0.24 -0.08 0.22 -0.21 -0.08 0.47 -0.16 -0.06 0.25 13 1 0.16 0.17 -0.24 0.17 -0.05 -0.24 0.27 0.09 -0.42 14 1 0.10 -0.16 -0.08 -0.08 0.37 0.04 0.01 0.04 -0.01 15 8 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 16 8 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.13 0.09 -0.07 0.23 -0.17 0.17 0.03 -0.01 0.00 19 1 -0.41 -0.32 -0.20 0.20 0.11 0.02 0.00 0.04 0.07 28 29 30 A A A Frequencies -- 1046.2433 1051.9864 1105.9151 Red. masses -- 1.3610 1.2636 1.7958 Frc consts -- 0.8778 0.8239 1.2940 IR Inten -- 36.7268 69.7402 5.2750 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 0.01 0.00 -0.03 0.17 0.02 2 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.04 0.05 0.03 3 6 -0.01 0.00 0.01 0.02 0.00 -0.03 0.00 -0.04 0.00 4 6 -0.02 -0.01 0.04 -0.01 -0.01 0.02 0.02 0.02 0.02 5 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.06 -0.01 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.10 -0.11 -0.09 7 1 -0.12 -0.03 0.20 0.37 0.07 -0.47 0.05 -0.02 0.04 8 1 0.00 0.00 -0.01 0.01 0.01 0.03 0.09 0.27 0.12 9 1 -0.03 0.00 0.04 0.05 -0.01 -0.04 0.50 -0.17 0.28 10 6 0.03 0.01 -0.02 -0.08 -0.01 0.07 0.00 0.02 -0.01 11 6 0.09 0.02 -0.09 0.04 0.03 -0.04 -0.01 -0.01 -0.01 12 1 -0.05 -0.02 0.02 0.00 -0.01 0.01 0.46 -0.27 0.24 13 1 -0.01 0.04 0.00 0.00 0.01 -0.01 -0.05 -0.32 -0.11 14 1 -0.43 -0.25 0.46 -0.19 -0.12 0.20 -0.01 0.05 0.00 15 8 0.02 0.06 0.00 -0.01 -0.04 -0.01 0.00 0.00 0.00 16 8 0.01 -0.05 0.03 0.00 0.02 -0.01 0.00 0.00 0.00 17 16 0.00 0.00 -0.03 0.00 0.01 0.03 0.00 0.00 0.00 18 1 -0.40 -0.22 0.41 -0.19 -0.07 0.17 0.05 -0.03 0.02 19 1 -0.18 0.02 0.20 0.42 -0.07 -0.51 -0.06 -0.03 0.00 31 32 33 A A A Frequencies -- 1166.7012 1179.2275 1194.3393 Red. masses -- 1.3774 12.9893 1.0611 Frc consts -- 1.1047 10.6422 0.8918 IR Inten -- 4.8499 175.8061 3.7273 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.02 -0.06 -0.02 0.01 0.02 0.00 -0.02 0.00 -0.01 3 6 -0.02 0.08 0.00 0.01 -0.02 0.01 0.01 -0.04 0.00 4 6 0.05 0.04 0.05 -0.02 -0.05 -0.01 0.03 0.03 0.02 5 6 -0.01 -0.07 -0.03 0.00 0.04 0.01 -0.01 0.01 0.00 6 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 7 1 -0.19 0.04 -0.08 0.01 -0.04 0.15 0.03 -0.01 0.01 8 1 0.34 0.36 0.30 -0.11 -0.13 -0.10 -0.37 -0.40 -0.33 9 1 -0.28 0.08 -0.15 0.09 -0.04 0.09 0.24 -0.13 0.12 10 6 -0.02 -0.05 -0.02 0.00 0.02 -0.02 0.00 0.01 0.00 11 6 0.00 -0.04 -0.02 0.03 0.06 -0.02 -0.01 0.00 0.00 12 1 0.26 -0.18 0.13 -0.23 0.14 -0.12 0.25 -0.10 0.14 13 1 -0.10 0.55 0.07 0.07 -0.37 -0.05 -0.11 0.62 0.08 14 1 -0.01 0.06 0.02 -0.13 -0.12 0.12 0.00 0.04 0.00 15 8 0.00 0.02 0.00 0.06 0.34 0.07 0.00 0.00 0.00 16 8 0.00 0.02 -0.02 -0.09 0.44 -0.32 0.00 0.01 -0.01 17 16 0.00 -0.02 0.01 0.01 -0.39 0.14 0.00 -0.01 0.00 18 1 0.16 -0.10 0.07 -0.13 0.03 0.06 0.03 -0.01 0.01 19 1 0.06 0.04 0.01 0.04 -0.02 -0.08 -0.03 -0.03 -0.02 34 35 36 A A A Frequencies -- 1272.5394 1302.9611 1323.7464 Red. masses -- 1.3223 1.1568 1.1948 Frc consts -- 1.2616 1.1571 1.2335 IR Inten -- 1.4606 20.0174 23.8787 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 -0.01 -0.04 -0.01 -0.01 0.02 0.00 2 6 -0.01 -0.03 -0.01 -0.03 0.02 -0.01 -0.01 0.04 0.00 3 6 -0.03 0.10 0.00 -0.05 -0.02 -0.03 0.03 -0.06 0.01 4 6 0.06 0.05 0.06 -0.03 -0.04 -0.03 0.04 -0.03 0.01 5 6 0.00 -0.03 -0.01 0.03 0.02 0.03 0.04 -0.01 0.02 6 6 -0.01 -0.02 -0.01 0.01 0.00 0.01 -0.02 -0.05 -0.02 7 1 -0.06 0.00 -0.02 0.53 -0.27 0.34 -0.10 0.07 -0.08 8 1 0.05 0.03 0.04 0.14 0.13 0.12 0.07 0.11 0.07 9 1 0.56 -0.29 0.28 0.07 -0.03 0.04 -0.07 0.06 -0.03 10 6 -0.01 -0.03 -0.01 -0.02 0.00 -0.02 0.02 0.01 0.01 11 6 -0.01 -0.03 -0.02 0.00 0.00 0.01 0.02 -0.02 0.01 12 1 -0.54 0.21 -0.29 0.10 -0.02 0.06 -0.19 0.08 -0.10 13 1 -0.03 0.08 0.00 -0.02 0.18 0.03 -0.06 0.22 0.02 14 1 -0.01 0.09 0.02 -0.01 0.10 0.02 -0.09 0.59 0.16 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 -0.05 0.03 -0.15 0.07 -0.09 -0.49 0.24 -0.31 19 1 0.11 0.11 0.05 0.33 0.44 0.26 -0.12 -0.16 -0.08 37 38 39 A A A Frequencies -- 1357.9004 1381.7049 1445.2476 Red. masses -- 1.8807 1.9363 6.5068 Frc consts -- 2.0431 2.1780 8.0075 IR Inten -- 6.3424 11.5132 31.4404 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 0.04 0.01 0.13 0.04 0.01 0.18 0.05 2 6 0.08 -0.10 0.02 0.05 -0.01 0.03 0.16 -0.19 0.06 3 6 -0.03 0.09 -0.01 0.04 -0.10 0.00 -0.10 0.37 0.03 4 6 0.09 0.04 0.07 0.06 0.05 0.05 -0.24 -0.22 -0.21 5 6 -0.09 -0.04 -0.07 0.06 -0.03 0.03 0.20 0.02 0.14 6 6 -0.02 0.06 0.00 -0.05 -0.13 -0.06 -0.07 -0.15 -0.08 7 1 0.13 -0.12 0.10 0.22 -0.15 0.14 -0.23 0.13 -0.09 8 1 -0.28 -0.29 -0.25 -0.13 -0.04 -0.09 -0.28 -0.19 -0.23 9 1 -0.22 0.06 -0.12 -0.42 0.22 -0.21 -0.06 -0.02 -0.04 10 6 -0.06 -0.03 -0.04 -0.07 0.00 -0.05 0.05 -0.03 0.03 11 6 0.03 -0.07 0.00 -0.06 0.06 -0.02 0.05 0.00 0.03 12 1 0.10 -0.10 0.04 -0.46 0.19 -0.24 -0.01 0.05 0.00 13 1 0.06 -0.41 -0.07 -0.09 0.19 -0.01 -0.13 0.39 0.02 14 1 -0.04 0.43 0.13 -0.01 -0.20 -0.07 0.01 -0.11 0.00 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.24 0.09 -0.18 0.27 -0.09 0.17 -0.22 0.06 -0.10 19 1 0.15 0.23 0.11 0.03 0.14 0.08 0.07 0.04 0.02 40 41 42 A A A Frequencies -- 1570.8882 1648.0547 1664.4806 Red. masses -- 8.2583 9.7283 9.7714 Frc consts -- 12.0070 15.5679 15.9501 IR Inten -- 114.6681 59.2141 16.4549 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.04 -0.24 -0.08 -0.17 0.28 0.15 0.21 2 6 -0.16 0.02 -0.09 0.18 0.06 0.13 -0.28 -0.04 -0.19 3 6 0.42 0.17 0.26 0.36 -0.01 0.19 0.02 -0.02 0.01 4 6 0.12 -0.33 -0.02 -0.32 0.32 -0.09 -0.24 0.28 -0.06 5 6 -0.12 0.11 -0.04 0.12 -0.10 0.05 -0.19 0.27 -0.06 6 6 0.07 -0.09 0.02 -0.03 0.11 0.01 0.18 -0.38 0.02 7 1 -0.15 -0.15 0.04 0.02 -0.16 0.00 0.01 0.00 0.00 8 1 0.09 0.03 0.06 -0.07 0.11 -0.02 0.17 -0.02 0.10 9 1 0.23 -0.14 0.09 0.10 0.07 0.07 -0.04 -0.14 -0.05 10 6 -0.26 -0.09 -0.23 -0.28 -0.04 -0.17 0.01 0.00 0.00 11 6 -0.08 0.20 -0.03 0.20 -0.27 0.05 0.19 -0.25 0.05 12 1 0.18 -0.03 0.09 -0.09 -0.01 -0.05 -0.05 0.19 0.03 13 1 0.06 -0.06 0.02 -0.05 0.15 0.01 0.16 -0.08 0.08 14 1 -0.16 -0.04 0.03 0.18 0.03 0.08 0.17 0.02 0.09 15 8 -0.03 -0.05 0.01 0.01 0.01 0.00 0.01 0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.02 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 18 1 -0.08 0.15 0.02 -0.07 -0.14 -0.10 -0.04 -0.13 -0.09 19 1 -0.19 0.18 0.16 -0.12 0.13 -0.05 0.01 -0.01 0.01 43 44 45 A A A Frequencies -- 1735.2068 2707.9166 2710.9570 Red. masses -- 9.5949 1.0961 1.0943 Frc consts -- 17.0213 4.7354 4.7383 IR Inten -- 34.7999 38.5068 55.4015 Atom AN X Y Z X Y Z X Y Z 1 6 -0.34 -0.05 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.36 -0.01 0.22 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.08 0.03 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.09 -0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.32 0.32 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.26 -0.35 0.08 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.02 0.05 0.02 0.17 0.51 0.21 8 1 0.04 0.26 0.08 0.00 0.01 0.00 -0.01 0.01 0.00 9 1 -0.03 0.17 0.03 0.00 -0.01 0.00 -0.02 -0.05 -0.02 10 6 0.01 0.01 0.01 0.00 -0.01 0.00 0.02 -0.08 0.02 11 6 -0.01 0.02 0.00 -0.05 -0.04 -0.06 0.00 0.00 0.01 12 1 0.11 0.13 0.10 -0.01 -0.05 -0.02 0.00 0.00 0.00 13 1 0.10 0.22 0.12 0.01 0.00 0.01 0.00 0.00 0.00 14 1 -0.01 0.01 0.02 0.58 -0.08 0.51 -0.05 0.01 -0.05 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.02 0.01 0.04 0.54 0.29 0.00 -0.05 -0.03 19 1 0.01 0.01 -0.01 -0.04 0.05 -0.04 -0.41 0.54 -0.43 46 47 48 A A A Frequencies -- 2743.5224 2746.6762 2755.0129 Red. masses -- 1.0701 1.0698 1.0720 Frc consts -- 4.7458 4.7553 4.7938 IR Inten -- 61.1104 56.1286 69.7446 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.01 0.03 -0.03 0.01 0.02 -0.03 0.00 2 6 0.01 0.03 0.01 0.01 0.02 0.01 -0.01 -0.05 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.04 0.01 -0.01 -0.05 -0.02 0.00 -0.01 0.00 6 6 -0.02 0.00 -0.01 0.01 -0.01 0.01 -0.03 0.00 -0.02 7 1 -0.01 -0.02 -0.01 0.00 0.01 0.00 -0.03 -0.12 -0.04 8 1 -0.37 0.44 -0.12 -0.35 0.42 -0.12 -0.25 0.31 -0.09 9 1 -0.11 -0.39 -0.16 -0.08 -0.31 -0.12 0.19 0.67 0.27 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.12 -0.52 -0.21 0.15 0.66 0.27 0.03 0.13 0.05 13 1 0.31 0.03 0.20 -0.14 -0.01 -0.09 0.37 0.03 0.25 14 1 -0.03 0.00 -0.02 0.05 0.00 0.04 0.04 0.00 0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.01 -0.06 -0.04 19 1 0.02 -0.02 0.02 0.02 -0.02 0.02 -0.07 0.10 -0.07 49 50 51 A A A Frequencies -- 2762.3085 2764.0455 2771.2040 Red. masses -- 1.0612 1.0678 1.0562 Frc consts -- 4.7710 4.8065 4.7789 IR Inten -- 223.6238 284.0183 61.4458 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 -0.02 0.01 -0.01 0.01 -0.01 0.00 2 6 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 -0.02 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.00 0.01 0.00 6 6 0.02 0.00 0.02 -0.04 0.00 -0.03 0.02 0.00 0.01 7 1 0.03 0.11 0.04 0.10 0.38 0.14 0.16 0.61 0.22 8 1 -0.16 0.20 -0.06 0.15 -0.19 0.05 -0.11 0.14 -0.04 9 1 0.06 0.21 0.08 -0.03 -0.13 -0.05 0.06 0.20 0.08 10 6 -0.01 0.00 -0.01 -0.02 -0.01 -0.02 -0.03 -0.02 -0.03 11 6 0.03 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 12 1 -0.02 -0.11 -0.04 0.06 0.26 0.10 -0.03 -0.13 -0.05 13 1 -0.30 -0.03 -0.20 0.55 0.05 0.36 -0.20 -0.02 -0.13 14 1 -0.39 0.02 -0.35 -0.16 0.01 -0.15 0.18 -0.01 0.16 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 0.56 0.33 0.03 0.25 0.15 -0.04 -0.27 -0.16 19 1 0.04 -0.06 0.04 0.15 -0.22 0.16 0.23 -0.35 0.24 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1079.583762216.708382644.83506 X 0.99951 -0.01363 0.02801 Y 0.01284 0.99952 0.02818 Z -0.02838 -0.02780 0.99921 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08023 0.03907 0.03275 Rotational constants (GHZ): 1.67170 0.81415 0.68236 1 imaginary frequencies ignored. Zero-point vibrational energy 346686.8 (Joules/Mol) 82.86012 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 90.06 124.74 161.11 269.02 332.44 (Kelvin) 355.09 430.32 452.53 498.34 604.19 622.26 645.13 705.20 802.57 969.23 1026.70 1116.22 1177.24 1182.07 1230.82 1290.68 1301.18 1367.11 1380.55 1384.83 1418.45 1505.31 1513.57 1591.16 1678.62 1696.64 1718.39 1830.90 1874.67 1904.57 1953.71 1987.96 2079.39 2260.15 2371.18 2394.81 2496.57 3896.08 3900.46 3947.31 3951.85 3963.84 3974.34 3976.84 3987.14 Zero-point correction= 0.132046 (Hartree/Particle) Thermal correction to Energy= 0.142196 Thermal correction to Enthalpy= 0.143140 Thermal correction to Gibbs Free Energy= 0.096082 Sum of electronic and zero-point Energies= 0.127347 Sum of electronic and thermal Energies= 0.137497 Sum of electronic and thermal Enthalpies= 0.138441 Sum of electronic and thermal Free Energies= 0.091383 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.229 38.121 99.043 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.227 Vibrational 87.452 32.160 27.551 Vibration 1 0.597 1.972 4.374 Vibration 2 0.601 1.958 3.733 Vibration 3 0.607 1.940 3.234 Vibration 4 0.632 1.858 2.258 Vibration 5 0.653 1.794 1.871 Vibration 6 0.661 1.768 1.753 Vibration 7 0.692 1.675 1.422 Vibration 8 0.702 1.646 1.338 Vibration 9 0.724 1.583 1.183 Vibration 10 0.783 1.427 0.892 Vibration 11 0.793 1.399 0.851 Vibration 12 0.807 1.364 0.801 Vibration 13 0.846 1.272 0.683 Vibration 14 0.913 1.123 0.528 Q Log10(Q) Ln(Q) Total Bot 0.639211D-44 -44.194356 -101.761264 Total V=0 0.348710D+17 16.542464 38.090431 Vib (Bot) 0.829091D-58 -58.081398 -133.737361 Vib (Bot) 1 0.329795D+01 0.518244 1.193301 Vib (Bot) 2 0.237274D+01 0.375251 0.864047 Vib (Bot) 3 0.182822D+01 0.262029 0.603345 Vib (Bot) 4 0.107156D+01 0.030017 0.069117 Vib (Bot) 5 0.852039D+00 -0.069540 -0.160123 Vib (Bot) 6 0.792009D+00 -0.101270 -0.233183 Vib (Bot) 7 0.636176D+00 -0.196423 -0.452281 Vib (Bot) 8 0.599622D+00 -0.222122 -0.511455 Vib (Bot) 9 0.533927D+00 -0.272518 -0.627496 Vib (Bot) 10 0.418153D+00 -0.378665 -0.871908 Vib (Bot) 11 0.402087D+00 -0.395680 -0.911086 Vib (Bot) 12 0.382951D+00 -0.416857 -0.959849 Vib (Bot) 13 0.338244D+00 -0.470770 -1.083987 Vib (Bot) 14 0.279222D+00 -0.554050 -1.275746 Vib (V=0) 0.452295D+03 2.655422 6.114335 Vib (V=0) 1 0.383564D+01 0.583837 1.344335 Vib (V=0) 2 0.292485D+01 0.466104 1.073244 Vib (V=0) 3 0.239536D+01 0.379371 0.873535 Vib (V=0) 4 0.168247D+01 0.225948 0.520265 Vib (V=0) 5 0.148791D+01 0.172577 0.397374 Vib (V=0) 6 0.143663D+01 0.157345 0.362301 Vib (V=0) 7 0.130915D+01 0.116989 0.269376 Vib (V=0) 8 0.128073D+01 0.107459 0.247434 Vib (V=0) 9 0.123149D+01 0.090431 0.208225 Vib (V=0) 10 0.115181D+01 0.061380 0.141332 Vib (V=0) 11 0.114162D+01 0.057521 0.132447 Vib (V=0) 12 0.112980D+01 0.053003 0.122043 Vib (V=0) 13 0.110366D+01 0.042837 0.098635 Vib (V=0) 14 0.107268D+01 0.030471 0.070162 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.900592D+06 5.954528 13.710808 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015206 0.000000604 -0.000008181 2 6 0.000021303 -0.000004195 0.000013442 3 6 0.000000539 0.000010127 -0.000000963 4 6 0.000003965 -0.000000541 0.000003887 5 6 0.000014851 0.000001236 0.000007186 6 6 -0.000013554 0.000000440 -0.000006772 7 1 0.000009987 -0.000011876 0.000008605 8 1 0.000001966 -0.000002301 -0.000003207 9 1 -0.000000111 0.000003849 0.000001902 10 6 0.003568841 -0.001443473 -0.004679036 11 6 -0.001168688 -0.000661104 0.000988884 12 1 -0.000002078 -0.000008530 -0.000006872 13 1 -0.000001774 0.000001155 0.000003710 14 1 -0.000007705 -0.000011761 0.000008310 15 8 0.001179188 0.000673812 -0.000998915 16 8 0.000009951 -0.000016368 0.000023425 17 16 -0.003608615 0.001465736 0.004630324 18 1 0.000003442 -0.000003502 0.000001270 19 1 0.000003698 0.000006691 0.000013001 ------------------------------------------------------------------- Cartesian Forces: Max 0.004679036 RMS 0.001176902 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005471697 RMS 0.000589326 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 --- 0.00321 0.00594 0.00831 0.01066 0.01452 Eigenvalues --- 0.01714 0.01837 0.02011 0.02211 0.02303 Eigenvalues --- 0.02479 0.02873 0.03029 0.03535 0.03733 Eigenvalues --- 0.04107 0.04940 0.05412 0.05488 0.06204 Eigenvalues --- 0.06763 0.06959 0.10321 0.10933 0.11054 Eigenvalues --- 0.11119 0.11308 0.14120 0.14783 0.14964 Eigenvalues --- 0.16479 0.25931 0.25978 0.26141 0.26234 Eigenvalues --- 0.27196 0.27531 0.27739 0.28010 0.32073 Eigenvalues --- 0.36130 0.39523 0.41870 0.44308 0.50501 Eigenvalues --- 0.60223 0.63648 0.64389 0.708891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 62.72 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026615 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55934 -0.00002 0.00000 -0.00003 -0.00003 2.55931 R2 2.73801 0.00000 0.00000 0.00000 0.00000 2.73800 R3 2.06031 0.00000 0.00000 0.00001 0.00001 2.06032 R4 2.75711 0.00001 0.00000 0.00004 0.00004 2.75715 R5 2.05978 0.00000 0.00000 -0.00001 -0.00001 2.05977 R6 2.76159 0.00003 0.00000 0.00000 0.00000 2.76159 R7 2.60596 -0.00011 0.00000 0.00002 0.00002 2.60597 R8 2.76199 0.00000 0.00000 0.00001 0.00001 2.76201 R9 2.57897 0.00014 0.00000 0.00000 0.00000 2.57897 R10 2.55692 -0.00001 0.00000 -0.00003 -0.00003 2.55689 R11 2.06071 -0.00001 0.00000 -0.00003 -0.00003 2.06067 R12 2.05625 0.00000 0.00000 0.00001 0.00001 2.05625 R13 2.05134 0.00001 0.00000 0.00004 0.00004 2.05138 R14 4.20626 0.00547 0.00000 0.00000 0.00000 4.20626 R15 2.05413 -0.00001 0.00000 -0.00004 -0.00004 2.05409 R16 2.04833 0.00000 0.00000 0.00003 0.00003 2.04836 R17 4.15740 -0.00116 0.00000 0.00000 0.00000 4.15740 R18 2.04660 0.00000 0.00000 -0.00002 -0.00002 2.04658 R19 2.74477 0.00004 0.00000 -0.00001 -0.00001 2.74476 R20 2.70221 0.00003 0.00000 0.00006 0.00006 2.70228 A1 2.10852 0.00000 0.00000 0.00001 0.00001 2.10853 A2 2.12083 0.00000 0.00000 -0.00002 -0.00002 2.12081 A3 2.05382 0.00000 0.00000 0.00001 0.00001 2.05383 A4 2.12232 -0.00001 0.00000 0.00000 0.00000 2.12232 A5 2.11715 0.00000 0.00000 0.00001 0.00001 2.11716 A6 2.04371 0.00000 0.00000 -0.00001 -0.00001 2.04371 A7 2.05391 0.00001 0.00000 -0.00001 -0.00001 2.05390 A8 2.10156 0.00015 0.00000 -0.00003 -0.00003 2.10153 A9 2.12065 -0.00015 0.00000 0.00005 0.00005 2.12070 A10 2.05857 -0.00002 0.00000 0.00001 0.00001 2.05858 A11 2.11737 0.00015 0.00000 0.00000 0.00000 2.11737 A12 2.10173 -0.00014 0.00000 -0.00001 -0.00001 2.10172 A13 2.12401 0.00001 0.00000 -0.00001 -0.00001 2.12401 A14 2.04056 -0.00001 0.00000 -0.00004 -0.00004 2.04052 A15 2.11858 0.00000 0.00000 0.00005 0.00005 2.11863 A16 2.09871 0.00001 0.00000 0.00001 0.00001 2.09872 A17 2.05718 0.00000 0.00000 0.00000 0.00000 2.05718 A18 2.12726 0.00000 0.00000 -0.00001 -0.00001 2.12725 A19 2.10858 0.00009 0.00000 -0.00013 -0.00013 2.10845 A20 1.70083 -0.00039 0.00000 0.00007 0.00007 1.70090 A21 2.12992 -0.00002 0.00000 -0.00004 -0.00004 2.12987 A22 1.80372 0.00042 0.00000 -0.00006 -0.00006 1.80366 A23 1.95691 -0.00001 0.00000 0.00022 0.00022 1.95713 A24 1.59924 -0.00012 0.00000 -0.00011 -0.00011 1.59913 A25 2.16972 0.00000 0.00000 -0.00005 -0.00005 2.16967 A26 1.68015 0.00049 0.00000 0.00006 0.00006 1.68021 A27 2.13530 -0.00002 0.00000 -0.00001 -0.00001 2.13528 A28 1.29437 0.00013 0.00000 -0.00049 -0.00049 1.29388 A29 1.97509 0.00001 0.00000 0.00008 0.00008 1.97516 A30 1.80284 -0.00054 0.00000 0.00026 0.00026 1.80310 A31 2.08957 0.00062 0.00000 0.00016 0.00016 2.08973 A32 1.70025 -0.00077 0.00000 -0.00009 -0.00009 1.70016 A33 1.84202 0.00026 0.00000 -0.00001 -0.00001 1.84202 A34 2.25668 0.00017 0.00000 -0.00003 -0.00003 2.25665 D1 0.01465 -0.00001 0.00000 0.00007 0.00007 0.01472 D2 -3.12549 -0.00009 0.00000 0.00005 0.00005 -3.12544 D3 -3.13271 0.00005 0.00000 0.00013 0.00013 -3.13258 D4 0.01034 -0.00004 0.00000 0.00011 0.00011 0.01044 D5 0.00142 0.00007 0.00000 -0.00005 -0.00005 0.00138 D6 3.13446 0.00003 0.00000 -0.00007 -0.00007 3.13440 D7 -3.13462 0.00002 0.00000 -0.00010 -0.00010 -3.13472 D8 -0.00158 -0.00002 0.00000 -0.00012 -0.00012 -0.00170 D9 -0.00989 -0.00013 0.00000 -0.00019 -0.00019 -0.01008 D10 -3.02593 -0.00018 0.00000 -0.00028 -0.00028 -3.02621 D11 3.13031 -0.00005 0.00000 -0.00017 -0.00017 3.13014 D12 0.11428 -0.00009 0.00000 -0.00026 -0.00026 0.11401 D13 -0.00969 0.00020 0.00000 0.00029 0.00029 -0.00941 D14 -3.03910 0.00022 0.00000 0.00026 0.00026 -3.03884 D15 3.00489 0.00027 0.00000 0.00037 0.00037 3.00526 D16 -0.02452 0.00029 0.00000 0.00034 0.00034 -0.02418 D17 -0.09078 0.00021 0.00000 0.00002 0.00002 -0.09077 D18 1.83656 0.00048 0.00000 -0.00006 -0.00006 1.83650 D19 -2.75991 0.00007 0.00000 -0.00015 -0.00015 -2.76006 D20 -3.10194 0.00015 0.00000 -0.00007 -0.00007 -3.10201 D21 -1.17459 0.00042 0.00000 -0.00015 -0.00015 -1.17474 D22 0.51212 0.00001 0.00000 -0.00023 -0.00023 0.51189 D23 0.02581 -0.00015 0.00000 -0.00028 -0.00028 0.02553 D24 -3.12397 -0.00006 0.00000 -0.00030 -0.00030 -3.12426 D25 3.05627 -0.00015 0.00000 -0.00025 -0.00025 3.05601 D26 -0.09351 -0.00006 0.00000 -0.00027 -0.00027 -0.09378 D27 -0.31756 0.00006 0.00000 0.00024 0.00024 -0.31733 D28 0.99282 0.00055 0.00000 -0.00032 -0.00032 0.99251 D29 2.91411 0.00023 0.00000 0.00005 0.00005 2.91416 D30 2.93896 0.00007 0.00000 0.00021 0.00021 2.93917 D31 -2.03384 0.00056 0.00000 -0.00034 -0.00034 -2.03418 D32 -0.11255 0.00024 0.00000 0.00002 0.00002 -0.11253 D33 -0.02197 0.00001 0.00000 0.00016 0.00016 -0.02181 D34 3.12853 0.00005 0.00000 0.00018 0.00018 3.12871 D35 3.12817 -0.00008 0.00000 0.00017 0.00017 3.12835 D36 -0.00452 -0.00004 0.00000 0.00019 0.00019 -0.00432 D37 1.12022 -0.00012 0.00000 -0.00020 -0.00020 1.12002 D38 -1.22477 -0.00003 0.00000 -0.00012 -0.00012 -1.22489 D39 -2.99542 -0.00004 0.00000 -0.00034 -0.00034 -2.99575 D40 0.94278 0.00004 0.00000 -0.00026 -0.00026 0.94252 D41 -1.01970 -0.00003 0.00000 -0.00015 -0.00015 -1.01985 D42 2.91850 0.00006 0.00000 -0.00007 -0.00007 2.91843 D43 -0.69042 0.00013 0.00000 -0.00005 -0.00005 -0.69047 D44 1.47280 -0.00001 0.00000 -0.00009 -0.00009 1.47272 D45 -2.87869 0.00013 0.00000 -0.00014 -0.00014 -2.87882 D46 -0.24913 0.00012 0.00000 0.00017 0.00017 -0.24896 D47 1.79479 -0.00017 0.00000 0.00006 0.00006 1.79486 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001001 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-1.952196D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4489 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0903 -DE/DX = 0.0 ! ! R4 R(2,3) 1.459 -DE/DX = 0.0 ! ! R5 R(2,9) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4614 -DE/DX = 0.0 ! ! R7 R(3,10) 1.379 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.4616 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3647 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.3531 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0905 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0881 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0855 -DE/DX = 0.0 ! ! R14 R(10,17) 2.2259 -DE/DX = 0.0055 ! ! R15 R(10,19) 1.087 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0839 -DE/DX = 0.0 ! ! R17 R(11,15) 2.2 -DE/DX = -0.0012 ! ! R18 R(11,18) 1.083 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4525 -DE/DX = 0.0 ! ! R20 R(16,17) 1.43 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8093 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5144 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6755 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3037 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0962 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.6804 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4105 -DE/DX = 0.0001 ! ! A9 A(4,3,10) 121.5042 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 117.9476 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.3162 -DE/DX = 0.0002 ! ! A12 A(5,4,11) 120.4204 -DE/DX = -0.0001 ! ! A13 A(4,5,6) 121.697 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9155 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3858 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2473 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8678 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8831 -DE/DX = 0.0 ! ! A19 A(3,10,7) 120.813 -DE/DX = 0.0001 ! ! A20 A(3,10,17) 97.4502 -DE/DX = -0.0004 ! ! A21 A(3,10,19) 122.0353 -DE/DX = 0.0 ! ! A22 A(7,10,17) 103.3456 -DE/DX = 0.0004 ! ! A23 A(7,10,19) 112.1226 -DE/DX = 0.0 ! ! A24 A(17,10,19) 91.6296 -DE/DX = -0.0001 ! ! A25 A(4,11,14) 124.316 -DE/DX = 0.0 ! ! A26 A(4,11,15) 96.2653 -DE/DX = 0.0005 ! ! A27 A(4,11,18) 122.3435 -DE/DX = 0.0 ! ! A28 A(14,11,15) 74.1622 -DE/DX = 0.0001 ! ! A29 A(14,11,18) 113.1641 -DE/DX = 0.0 ! ! A30 A(15,11,18) 103.2952 -DE/DX = -0.0005 ! ! A31 A(11,15,17) 119.7235 -DE/DX = 0.0006 ! ! A32 A(10,17,15) 97.4169 -DE/DX = -0.0008 ! ! A33 A(10,17,16) 105.5402 -DE/DX = 0.0003 ! ! A34 A(15,17,16) 129.2983 -DE/DX = 0.0002 ! ! D1 D(6,1,2,3) 0.8395 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.0774 -DE/DX = -0.0001 ! ! D3 D(8,1,2,3) -179.4909 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.5922 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0815 -DE/DX = 0.0001 ! ! D6 D(2,1,6,13) 179.5916 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.6004 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0904 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5667 -DE/DX = -0.0001 ! ! D10 D(1,2,3,10) -173.3727 -DE/DX = -0.0002 ! ! D11 D(9,2,3,4) 179.3536 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.5475 -DE/DX = -0.0001 ! ! D13 D(2,3,4,5) -0.5554 -DE/DX = 0.0002 ! ! D14 D(2,3,4,11) -174.1278 -DE/DX = 0.0002 ! ! D15 D(10,3,4,5) 172.1674 -DE/DX = 0.0003 ! ! D16 D(10,3,4,11) -1.405 -DE/DX = 0.0003 ! ! D17 D(2,3,10,7) -5.2015 -DE/DX = 0.0002 ! ! D18 D(2,3,10,17) 105.2273 -DE/DX = 0.0005 ! ! D19 D(2,3,10,19) -158.1312 -DE/DX = 0.0001 ! ! D20 D(4,3,10,7) -177.7279 -DE/DX = 0.0001 ! ! D21 D(4,3,10,17) -67.2992 -DE/DX = 0.0004 ! ! D22 D(4,3,10,19) 29.3423 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.4787 -DE/DX = -0.0001 ! ! D24 D(3,4,5,12) -178.9901 -DE/DX = -0.0001 ! ! D25 D(11,4,5,6) 175.1112 -DE/DX = -0.0001 ! ! D26 D(11,4,5,12) -5.3577 -DE/DX = -0.0001 ! ! D27 D(3,4,11,14) -18.1949 -DE/DX = 0.0001 ! ! D28 D(3,4,11,15) 56.8847 -DE/DX = 0.0005 ! ! D29 D(3,4,11,18) 166.9661 -DE/DX = 0.0002 ! ! D30 D(5,4,11,14) 168.3902 -DE/DX = 0.0001 ! ! D31 D(5,4,11,15) -116.5302 -DE/DX = 0.0006 ! ! D32 D(5,4,11,18) -6.4488 -DE/DX = 0.0002 ! ! D33 D(4,5,6,1) -1.2586 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.2515 -DE/DX = 0.0001 ! ! D35 D(12,5,6,1) 179.2311 -DE/DX = -0.0001 ! ! D36 D(12,5,6,13) -0.2587 -DE/DX = 0.0 ! ! D37 D(3,10,17,15) 64.1838 -DE/DX = -0.0001 ! ! D38 D(3,10,17,16) -70.174 -DE/DX = 0.0 ! ! D39 D(7,10,17,15) -171.6248 -DE/DX = 0.0 ! ! D40 D(7,10,17,16) 54.0173 -DE/DX = 0.0 ! ! D41 D(19,10,17,15) -58.4246 -DE/DX = 0.0 ! ! D42 D(19,10,17,16) 167.2176 -DE/DX = 0.0001 ! ! D43 D(4,11,15,17) -39.5582 -DE/DX = 0.0001 ! ! D44 D(14,11,15,17) 84.3854 -DE/DX = 0.0 ! ! D45 D(18,11,15,17) -164.9366 -DE/DX = 0.0001 ! ! D46 D(11,15,17,10) -14.2741 -DE/DX = 0.0001 ! ! 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THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 05 16:54:10 2017.