Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8848. 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 08-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Ex tension\Non aromatic Xylylene Endo Optimisation.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.43952 -0.54409 -0.18408 C -0.04436 -0.54409 -0.18408 C 0.65318 0.66366 -0.18408 C -0.04448 1.87217 -0.18527 C -1.4393 1.87209 -0.18575 C -2.1369 0.66388 -0.18476 H -1.98928 -1.49641 -0.18363 H 0.50572 2.82431 -0.18533 H -1.98942 2.82437 -0.18671 H -3.23651 0.66406 -0.18494 C 2.19318 0.66377 -0.18319 H 2.72641 -0.2639 -0.18257 C 0.72519 -1.87803 -0.18223 H 0.18805 -2.80344 -0.18096 S -1.56051 0.37304 -2.41178 O -0.70346 1.8033 -2.50524 O -2.85047 0.4259 -3.47107 H 1.79518 -1.88263 -0.18223 H 2.73178 1.58833 -0.18319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(1,15) 2.4121 estimate D2E/DX2 ! ! R5 R(2,3) 1.3947 estimate D2E/DX2 ! ! R6 R(2,13) 1.54 estimate D2E/DX2 ! ! R7 R(3,4) 1.3954 estimate D2E/DX2 ! ! R8 R(3,11) 1.54 estimate D2E/DX2 ! ! R9 R(4,5) 1.3948 estimate D2E/DX2 ! ! R10 R(4,8) 1.0997 estimate D2E/DX2 ! ! R11 R(4,16) 2.4127 estimate D2E/DX2 ! ! R12 R(5,6) 1.3951 estimate D2E/DX2 ! ! R13 R(5,9) 1.0998 estimate D2E/DX2 ! ! R14 R(6,10) 1.0996 estimate D2E/DX2 ! ! R15 R(11,12) 1.07 estimate D2E/DX2 ! ! R16 R(11,19) 1.07 estimate D2E/DX2 ! ! R17 R(13,14) 1.07 estimate D2E/DX2 ! ! R18 R(13,18) 1.07 estimate D2E/DX2 ! ! R19 R(15,16) 1.67 estimate D2E/DX2 ! ! R20 R(15,17) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(2,1,15) 92.8749 estimate D2E/DX2 ! ! A4 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A5 A(6,1,15) 69.2181 estimate D2E/DX2 ! ! A6 A(7,1,15) 107.7334 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A8 A(1,2,13) 119.9808 estimate D2E/DX2 ! ! A9 A(3,2,13) 120.0106 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A11 A(2,3,11) 120.0128 estimate D2E/DX2 ! ! A12 A(4,3,11) 119.993 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A14 A(3,4,8) 119.9811 estimate D2E/DX2 ! ! A15 A(3,4,16) 96.4687 estimate D2E/DX2 ! ! A16 A(5,4,8) 120.0249 estimate D2E/DX2 ! ! A17 A(5,4,16) 74.1297 estimate D2E/DX2 ! ! A18 A(8,4,16) 99.2832 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A20 A(4,5,9) 120.0113 estimate D2E/DX2 ! ! A21 A(6,5,9) 119.984 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A23 A(1,6,10) 120.008 estimate D2E/DX2 ! ! A24 A(5,6,10) 119.992 estimate D2E/DX2 ! ! A25 A(3,11,12) 119.8865 estimate D2E/DX2 ! ! A26 A(3,11,19) 120.2269 estimate D2E/DX2 ! ! A27 A(12,11,19) 119.8865 estimate D2E/DX2 ! ! A28 A(2,13,14) 119.8865 estimate D2E/DX2 ! ! A29 A(2,13,18) 120.2269 estimate D2E/DX2 ! ! A30 A(14,13,18) 119.8865 estimate D2E/DX2 ! ! A31 A(1,15,16) 110.5838 estimate D2E/DX2 ! ! A32 A(1,15,17) 129.5374 estimate D2E/DX2 ! ! A33 A(16,15,17) 109.5 estimate D2E/DX2 ! ! A34 A(4,16,15) 96.3616 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 179.9532 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(7,1,2,13) -0.052 estimate D2E/DX2 ! ! D5 D(15,1,2,3) 67.6232 estimate D2E/DX2 ! ! D6 D(15,1,2,13) -112.4559 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 179.9892 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -179.9798 estimate D2E/DX2 ! ! D10 D(7,1,6,10) -0.0056 estimate D2E/DX2 ! ! D11 D(15,1,6,5) -80.9438 estimate D2E/DX2 ! ! D12 D(15,1,6,10) 99.0305 estimate D2E/DX2 ! ! D13 D(2,1,15,16) -55.4067 estimate D2E/DX2 ! ! D14 D(2,1,15,17) 164.0282 estimate D2E/DX2 ! ! D15 D(6,1,15,16) 65.6834 estimate D2E/DX2 ! ! D16 D(6,1,15,17) -74.8817 estimate D2E/DX2 ! ! D17 D(7,1,15,16) -178.2007 estimate D2E/DX2 ! ! D18 D(7,1,15,17) 41.2342 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D20 D(1,2,3,11) 179.9619 estimate D2E/DX2 ! ! D21 D(13,2,3,4) -179.9777 estimate D2E/DX2 ! ! D22 D(13,2,3,11) 0.041 estimate D2E/DX2 ! ! D23 D(1,2,13,14) 0.0 estimate D2E/DX2 ! ! D24 D(1,2,13,18) 180.0 estimate D2E/DX2 ! ! D25 D(3,2,13,14) 179.9209 estimate D2E/DX2 ! ! D26 D(3,2,13,18) -0.0791 estimate D2E/DX2 ! ! D27 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D28 D(2,3,4,8) -179.9964 estimate D2E/DX2 ! ! D29 D(2,3,4,16) -75.3508 estimate D2E/DX2 ! ! D30 D(11,3,4,5) -179.9846 estimate D2E/DX2 ! ! D31 D(11,3,4,8) -0.0151 estimate D2E/DX2 ! ! D32 D(11,3,4,16) 104.6305 estimate D2E/DX2 ! ! D33 D(2,3,11,12) 0.0 estimate D2E/DX2 ! ! D34 D(2,3,11,19) 180.0 estimate D2E/DX2 ! ! D35 D(4,3,11,12) -179.9813 estimate D2E/DX2 ! ! D36 D(4,3,11,19) 0.0187 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D38 D(3,4,5,9) -179.9995 estimate D2E/DX2 ! ! D39 D(8,4,5,6) -179.9563 estimate D2E/DX2 ! ! D40 D(8,4,5,9) 0.0311 estimate D2E/DX2 ! ! D41 D(16,4,5,6) 88.3592 estimate D2E/DX2 ! ! D42 D(16,4,5,9) -91.6534 estimate D2E/DX2 ! ! D43 D(3,4,16,15) 59.7372 estimate D2E/DX2 ! ! D44 D(5,4,16,15) -59.657 estimate D2E/DX2 ! ! D45 D(8,4,16,15) -178.3841 estimate D2E/DX2 ! ! D46 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D47 D(4,5,6,10) 179.9881 estimate D2E/DX2 ! ! D48 D(9,5,6,1) 179.975 estimate D2E/DX2 ! ! D49 D(9,5,6,10) 0.0007 estimate D2E/DX2 ! ! D50 D(1,15,16,4) -1.9905 estimate D2E/DX2 ! ! D51 D(17,15,16,4) 146.6988 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.439521 -0.544095 -0.184076 2 6 0 -0.044361 -0.544095 -0.184076 3 6 0 0.653177 0.663656 -0.184076 4 6 0 -0.044477 1.872165 -0.185275 5 6 0 -1.439302 1.872087 -0.185754 6 6 0 -2.136903 0.663881 -0.184758 7 1 0 -1.989280 -1.496412 -0.183626 8 1 0 0.505723 2.824308 -0.185334 9 1 0 -1.989424 2.824368 -0.186707 10 1 0 -3.236507 0.664064 -0.184938 11 6 0 2.193177 0.663768 -0.183188 12 1 0 2.726408 -0.263898 -0.182571 13 6 0 0.725191 -1.878031 -0.182234 14 1 0 0.188047 -2.803436 -0.180956 15 16 0 -1.560505 0.373044 -2.411780 16 8 0 -0.703462 1.803304 -2.505238 17 8 0 -2.850469 0.425903 -3.471073 18 1 0 1.795181 -1.882628 -0.182228 19 1 0 2.731776 1.588328 -0.183185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 3.889745 3.413024 2.165678 1.099680 2.165606 9 H 3.413055 3.889707 3.413506 2.165528 1.099761 10 H 2.165365 3.413128 3.889684 3.412999 2.165471 11 C 3.828241 2.542737 1.540000 2.543093 3.828178 12 H 4.175341 2.784901 2.271265 3.498653 4.681408 13 C 2.542709 1.540000 2.542708 3.828364 4.329946 14 H 2.784530 2.271265 3.498154 4.681381 4.950636 15 S 2.412146 2.846490 3.153968 3.082699 2.686450 16 O 3.382286 3.366376 2.920113 2.412723 2.434379 17 O 3.706214 4.429389 4.810032 4.556505 3.856963 18 H 3.500711 2.274993 2.790653 4.181247 4.955783 19 H 4.684757 3.500595 2.274993 2.790725 4.180720 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.413344 4.989355 0.000000 9 H 2.165516 4.320781 2.495147 0.000000 10 H 1.099604 2.494641 4.320988 2.494420 0.000000 11 C 4.330080 4.707369 2.741430 4.707691 5.429684 12 H 4.951017 4.874095 3.803744 5.637062 6.034689 13 C 3.827912 2.741166 4.707459 5.429707 4.707155 14 H 4.174649 2.539502 5.636705 6.034367 4.873514 15 S 2.318718 2.939964 3.903212 3.338250 2.802232 16 O 2.955954 4.234541 2.808297 2.841102 3.619113 17 O 3.371302 3.904388 5.273751 4.157054 3.317293 18 H 4.684656 3.804118 4.880365 6.039791 5.639463 19 H 4.955667 5.639503 2.546166 4.880321 6.039426 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 C 2.935256 2.571049 0.000000 14 H 4.005253 3.590617 1.070000 0.000000 15 S 4.375074 4.873673 3.906741 4.257233 0.000000 16 O 3.883423 4.629483 4.581443 5.236327 1.670000 17 O 6.025374 6.510884 5.376794 5.521419 1.670000 18 H 2.577312 1.867477 1.070000 1.852234 4.617315 19 H 1.070000 1.852234 4.005250 5.075249 4.986705 16 17 18 19 16 O 0.000000 17 O 2.727583 0.000000 18 H 5.022518 6.142303 0.000000 19 H 4.151988 6.582013 3.595101 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.159169 1.106250 1.081936 2 6 0 -1.254729 0.815242 0.268589 3 6 0 -1.565308 -0.510030 -0.035409 4 6 0 -0.779449 -1.544973 0.473056 5 6 0 0.316114 -1.253936 1.285815 6 6 0 0.626068 0.071747 1.590615 7 1 0 0.085261 2.151159 1.321856 8 1 0 -1.024489 -2.589823 0.233181 9 1 0 0.935662 -2.069370 1.686692 10 1 0 1.489682 0.300936 2.231530 11 6 0 -2.775104 -0.831401 -0.932468 12 1 0 -3.376357 -0.036473 -1.321678 13 6 0 -2.122055 1.957679 -0.291933 14 1 0 -1.882731 2.973629 -0.056411 15 16 0 1.424052 0.341934 -0.569634 16 8 0 1.086793 -1.229503 -1.023223 17 8 0 3.069406 0.609933 -0.669061 18 1 0 -2.963179 1.738988 -0.916099 19 1 0 -3.016487 -1.846890 -1.167874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5830840 0.8330804 0.7511808 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 339.0701323897 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) = 0.168596296741 A.U. after 23 cycles NFock= 22 Conv=0.64D-08 -V/T= 1.0050 ********************************************************************** 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 -- -1.14662 -1.03969 -1.00475 -0.99699 -0.94868 Alpha occ. eigenvalues -- -0.88499 -0.87416 -0.79879 -0.77214 -0.74952 Alpha occ. eigenvalues -- -0.65096 -0.62318 -0.59045 -0.56478 -0.54578 Alpha occ. eigenvalues -- -0.53908 -0.53836 -0.53303 -0.52448 -0.47757 Alpha occ. eigenvalues -- -0.46599 -0.46343 -0.44784 -0.41867 -0.39680 Alpha occ. eigenvalues -- -0.37979 -0.36442 -0.35580 -0.30129 Alpha virt. eigenvalues -- -0.08796 -0.06261 -0.00491 0.00364 0.01147 Alpha virt. eigenvalues -- 0.02346 0.07104 0.10766 0.11905 0.13910 Alpha virt. eigenvalues -- 0.14272 0.14430 0.15205 0.15474 0.15593 Alpha virt. eigenvalues -- 0.15622 0.16015 0.16557 0.17669 0.18202 Alpha virt. eigenvalues -- 0.18854 0.19327 0.19509 0.20121 0.20475 Alpha virt. eigenvalues -- 0.20927 0.21146 0.21473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159681 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.008818 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.023523 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.030744 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.199115 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.177132 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 S 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 O 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 0.833107 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.837127 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.825412 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.828576 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.237918 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853403 13 C 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 S 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 4.278060 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852241 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.896552 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643458 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.618617 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847632 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.848884 Mulliken charges: 1 1 C -0.159681 2 C -0.008818 3 C -0.023523 4 C -0.030744 5 C -0.199115 6 C -0.177132 7 H 0.166893 8 H 0.162873 9 H 0.174588 10 H 0.171424 11 C -0.237918 12 H 0.146597 13 C -0.278060 14 H 0.147759 15 S 1.103448 16 O -0.643458 17 O -0.618617 18 H 0.152368 19 H 0.151116 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007212 2 C -0.008818 3 C -0.023523 4 C 0.132129 5 C -0.024527 6 C -0.005708 11 C 0.059794 13 C 0.022067 15 S 1.103448 16 O -0.643458 17 O -0.618617 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3339 Y= 1.6634 Z= 2.2422 Tot= 6.0204 N-N= 3.390701323897D+02 E-N=-6.072714078551D+02 KE=-3.373560038717D+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 -0.051436815 0.002512588 0.004513394 2 6 0.089660039 -0.156117688 0.003517791 3 6 0.179556714 0.001062573 0.002416340 4 6 -0.039409222 0.044380878 0.002863360 5 6 0.033339872 0.039827514 0.017979185 6 6 -0.020299444 -0.037626970 0.008477524 7 1 0.001431638 0.001885671 0.002119094 8 1 -0.002290564 -0.002843329 -0.001232929 9 1 0.002467011 -0.003374549 -0.000481773 10 1 0.001169783 0.000612557 0.003865840 11 6 -0.127734640 0.003551395 0.000534738 12 1 -0.001120370 0.002153798 -0.000226999 13 6 -0.068090806 0.106757030 -0.000656615 14 1 0.001231201 0.003202326 0.000171847 15 16 -0.032190449 0.116172226 -0.140687619 16 8 -0.062853933 -0.113133223 0.002355913 17 8 0.102073594 -0.007581570 0.094674837 18 1 -0.002881631 0.000355099 0.000147129 19 1 -0.002621977 -0.001796326 -0.000351055 ------------------------------------------------------------------- Cartesian Forces: Max 0.179556714 RMS 0.056003560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.139137896 RMS 0.027158443 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00831 Eigenvalues --- 0.01689 0.01760 0.01866 0.02155 0.02156 Eigenvalues --- 0.02270 0.02989 0.03708 0.03928 0.04228 Eigenvalues --- 0.04912 0.06854 0.09191 0.11445 0.14383 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16288 0.18873 0.19583 0.20453 Eigenvalues --- 0.23334 0.25000 0.25000 0.28519 0.28519 Eigenvalues --- 0.33709 0.33718 0.33725 0.33726 0.34480 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37557 Eigenvalues --- 0.39757 0.40578 0.44322 0.44842 0.46443 Eigenvalues --- 0.46471 RFO step: Lambda=-1.61558051D-01 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.520 Iteration 1 RMS(Cart)= 0.03577825 RMS(Int)= 0.00033074 Iteration 2 RMS(Cart)= 0.00058488 RMS(Int)= 0.00009066 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00009066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.03950 0.00000 0.03508 0.03508 2.67155 R2 2.63584 -0.00719 0.00000 -0.00422 -0.00416 2.63169 R3 2.07796 -0.00235 0.00000 -0.00245 -0.00245 2.07552 R4 4.55830 0.03476 0.00000 0.06844 0.06823 4.62652 R5 2.63562 0.03869 0.00000 0.03776 0.03776 2.67338 R6 2.91018 -0.13040 0.00000 -0.15170 -0.15170 2.75848 R7 2.63697 0.03884 0.00000 0.03568 0.03568 2.67265 R8 2.91018 -0.13148 0.00000 -0.15294 -0.15294 2.75724 R9 2.63584 -0.01856 0.00000 -0.01518 -0.01514 2.62070 R10 2.07809 -0.00361 0.00000 -0.00376 -0.00376 2.07433 R11 4.55939 0.01412 0.00000 0.03900 0.03917 4.59856 R12 2.63643 0.03256 0.00000 0.02900 0.02910 2.66553 R13 2.07825 -0.00416 0.00000 -0.00433 -0.00433 2.07392 R14 2.07795 -0.00117 0.00000 -0.00122 -0.00122 2.07673 R15 2.02201 -0.00243 0.00000 -0.00236 -0.00236 2.01965 R16 2.02201 -0.00287 0.00000 -0.00280 -0.00280 2.01921 R17 2.02201 -0.00339 0.00000 -0.00330 -0.00330 2.01871 R18 2.02201 -0.00288 0.00000 -0.00281 -0.00281 2.01920 R19 3.15584 -0.10843 0.00000 -0.10942 -0.10953 3.04632 R20 3.15584 -0.13914 0.00000 -0.12932 -0.12932 3.02652 A1 2.09437 0.00642 0.00000 0.00733 0.00731 2.10168 A2 2.09435 -0.00501 0.00000 -0.00467 -0.00470 2.08965 A3 1.62097 -0.00922 0.00000 -0.01129 -0.01140 1.60957 A4 2.09447 -0.00141 0.00000 -0.00266 -0.00270 2.09177 A5 1.20808 0.00963 0.00000 0.02360 0.02352 1.23160 A6 1.88030 0.00630 0.00000 0.00365 0.00373 1.88404 A7 2.09455 -0.00987 0.00000 -0.01046 -0.01041 2.08414 A8 2.09406 -0.00296 0.00000 -0.00473 -0.00476 2.08930 A9 2.09458 0.01283 0.00000 0.01520 0.01517 2.10975 A10 2.09429 -0.01082 0.00000 -0.00994 -0.00988 2.08441 A11 2.09462 0.01259 0.00000 0.01403 0.01400 2.10862 A12 2.09427 -0.00177 0.00000 -0.00410 -0.00413 2.09014 A13 2.09429 0.00948 0.00000 0.00988 0.00987 2.10416 A14 2.09407 -0.00476 0.00000 -0.00341 -0.00342 2.09064 A15 1.68370 -0.01484 0.00000 -0.01793 -0.01788 1.66582 A16 2.09483 -0.00472 0.00000 -0.00648 -0.00647 2.08836 A17 1.29381 0.00420 0.00000 0.01562 0.01579 1.30960 A18 1.73282 0.01167 0.00000 0.00848 0.00839 1.74121 A19 2.09448 0.00376 0.00000 0.00217 0.00201 2.09649 A20 2.09459 -0.00235 0.00000 -0.00184 -0.00179 2.09280 A21 2.09411 -0.00141 0.00000 -0.00033 -0.00029 2.09383 A22 2.09440 0.00103 0.00000 0.00101 0.00089 2.09528 A23 2.09453 0.00012 0.00000 0.00052 0.00057 2.09511 A24 2.09426 -0.00115 0.00000 -0.00153 -0.00148 2.09278 A25 2.09241 0.00106 0.00000 0.00171 0.00170 2.09412 A26 2.09836 -0.00190 0.00000 -0.00308 -0.00308 2.09528 A27 2.09241 0.00085 0.00000 0.00137 0.00137 2.09379 A28 2.09241 -0.00050 0.00000 -0.00081 -0.00081 2.09161 A29 2.09836 -0.00010 0.00000 -0.00016 -0.00016 2.09820 A30 2.09241 0.00060 0.00000 0.00096 0.00096 2.09338 A31 1.93005 0.00507 0.00000 -0.00247 -0.00288 1.92717 A32 2.26085 -0.01579 0.00000 -0.02108 -0.02097 2.23988 A33 1.91114 0.00482 0.00000 0.01110 0.01104 1.92217 A34 1.68183 0.02315 0.00000 0.02667 0.02681 1.70863 D1 0.00056 -0.00766 0.00000 -0.01709 -0.01700 -0.01643 D2 3.14078 -0.00426 0.00000 -0.01255 -0.01250 3.12828 D3 -3.14112 -0.00307 0.00000 -0.00196 -0.00192 3.14014 D4 -0.00091 0.00034 0.00000 0.00258 0.00257 0.00167 D5 1.18025 -0.00315 0.00000 0.00234 0.00226 1.18251 D6 -1.96273 0.00025 0.00000 0.00688 0.00676 -1.95597 D7 0.00026 0.00725 0.00000 0.01576 0.01578 0.01604 D8 3.14140 0.00167 0.00000 0.01041 0.01042 -3.13136 D9 -3.14124 0.00266 0.00000 0.00063 0.00068 -3.14056 D10 -0.00010 -0.00293 0.00000 -0.00472 -0.00467 -0.00477 D11 -1.41274 0.01562 0.00000 0.01813 0.01814 -1.39460 D12 1.72841 0.01003 0.00000 0.01278 0.01278 1.74119 D13 -0.96703 -0.01296 0.00000 -0.01815 -0.01824 -0.98527 D14 2.86283 -0.00659 0.00000 -0.00300 -0.00303 2.85980 D15 1.14639 -0.00384 0.00000 -0.00957 -0.00980 1.13659 D16 -1.30693 0.00253 0.00000 0.00558 0.00541 -1.30152 D17 -3.11019 -0.00541 0.00000 -0.00941 -0.00944 -3.11963 D18 0.71967 0.00097 0.00000 0.00574 0.00577 0.72544 D19 -0.00099 0.00136 0.00000 0.00215 0.00214 0.00114 D20 3.14093 0.00498 0.00000 0.00737 0.00736 -3.13490 D21 -3.14120 -0.00204 0.00000 -0.00238 -0.00240 3.13958 D22 0.00072 0.00158 0.00000 0.00285 0.00282 0.00354 D23 0.00000 -0.00185 0.00000 -0.00275 -0.00276 -0.00276 D24 -3.14159 -0.00156 0.00000 -0.00185 -0.00186 3.13973 D25 3.14021 0.00154 0.00000 0.00177 0.00178 -3.14119 D26 -0.00138 0.00182 0.00000 0.00267 0.00268 0.00130 D27 0.00060 0.00538 0.00000 0.01413 0.01410 0.01469 D28 -3.14153 0.00598 0.00000 0.00867 0.00858 -3.13295 D29 -1.31512 0.00925 0.00000 0.00659 0.00651 -1.30861 D30 -3.14132 0.00176 0.00000 0.00891 0.00893 -3.13239 D31 -0.00026 0.00237 0.00000 0.00345 0.00342 0.00315 D32 1.82615 0.00564 0.00000 0.00136 0.00135 1.82750 D33 0.00000 -0.00161 0.00000 -0.00199 -0.00199 -0.00199 D34 3.14159 -0.00212 0.00000 -0.00358 -0.00359 3.13800 D35 -3.14127 0.00201 0.00000 0.00324 0.00325 -3.13802 D36 0.00033 0.00150 0.00000 0.00164 0.00165 0.00198 D37 0.00023 -0.00579 0.00000 -0.01546 -0.01553 -0.01530 D38 -3.14158 0.00251 0.00000 -0.00246 -0.00255 3.13905 D39 -3.14083 -0.00639 0.00000 -0.01000 -0.01002 3.13234 D40 0.00054 0.00190 0.00000 0.00300 0.00296 0.00350 D41 1.54216 -0.02389 0.00000 -0.03068 -0.03045 1.51171 D42 -1.59965 -0.01560 0.00000 -0.01768 -0.01747 -1.61713 D43 1.04261 0.01000 0.00000 0.00773 0.00780 1.05041 D44 -1.04121 -0.00363 0.00000 -0.00679 -0.00647 -1.04768 D45 -3.11339 0.00389 0.00000 0.00146 0.00147 -3.11192 D46 -0.00066 -0.00053 0.00000 0.00051 0.00054 -0.00012 D47 3.14138 0.00505 0.00000 0.00586 0.00589 -3.13591 D48 3.14116 -0.00883 0.00000 -0.01249 -0.01245 3.12871 D49 0.00001 -0.00324 0.00000 -0.00714 -0.00710 -0.00709 D50 -0.03474 0.00088 0.00000 0.00423 0.00430 -0.03044 D51 2.56038 -0.01280 0.00000 -0.01994 -0.02016 2.54021 Item Value Threshold Converged? Maximum Force 0.139138 0.000450 NO RMS Force 0.027158 0.000300 NO Maximum Displacement 0.157157 0.001800 NO RMS Displacement 0.035768 0.001200 NO Predicted change in Energy=-6.979709D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434324 -0.556961 -0.183095 2 6 0 -0.020674 -0.571089 -0.184585 3 6 0 0.686349 0.654258 -0.185003 4 6 0 -0.033317 1.871773 -0.182515 5 6 0 -1.419982 1.871159 -0.162141 6 6 0 -2.127344 0.650808 -0.162311 7 1 0 -1.988464 -1.505236 -0.184148 8 1 0 0.509295 2.825934 -0.191057 9 1 0 -1.967618 2.822220 -0.157995 10 1 0 -3.226244 0.654438 -0.151539 11 6 0 2.145228 0.675414 -0.194918 12 1 0 2.692691 -0.242455 -0.200136 13 6 0 0.690024 -1.846112 -0.189622 14 1 0 0.139443 -2.761551 -0.189597 15 16 0 -1.522353 0.370768 -2.447052 16 8 0 -0.696107 1.752988 -2.520952 17 8 0 -2.767304 0.418253 -3.453457 18 1 0 1.758344 -1.866297 -0.192500 19 1 0 2.666826 1.607969 -0.198445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413721 0.000000 3 C 2.442193 1.414693 0.000000 4 C 2.803849 2.442895 1.414308 0.000000 5 C 2.428253 2.814808 2.432694 1.386816 0.000000 6 C 1.392629 2.435485 2.813786 2.424069 1.410538 7 H 1.098316 2.178262 3.437737 3.902152 3.423989 8 H 3.901499 3.438121 2.178890 1.097691 2.152799 9 H 3.421096 3.912268 3.427000 2.155336 1.097469 10 H 2.163206 3.432009 3.912736 3.417257 2.177867 11 C 3.785773 2.499001 1.459066 2.485454 3.760532 12 H 4.139017 2.733239 2.197666 3.449839 4.624164 13 C 2.484916 1.459726 2.500377 3.787603 4.274457 14 H 2.708690 2.196313 3.459318 4.636549 4.888207 15 S 2.448250 2.874176 3.174207 3.098123 2.735411 16 O 3.368442 3.363950 2.928319 2.433452 2.470213 17 O 3.663761 4.382728 4.760905 4.504050 3.841742 18 H 3.450736 2.200576 2.739056 4.145276 4.906247 19 H 4.637520 3.459934 2.198189 2.713046 4.095436 6 7 8 9 10 6 C 0.000000 7 H 2.160623 0.000000 8 H 3.418167 4.999788 0.000000 9 H 2.177283 4.327585 2.477136 0.000000 10 H 1.098959 2.489448 4.321020 2.506683 0.000000 11 C 4.272767 4.673623 2.702041 4.639573 5.371688 12 H 4.902254 4.848513 3.765941 5.577857 5.986700 13 C 3.764693 2.700096 4.675540 5.371907 4.646649 14 H 4.096738 2.471102 5.599713 5.968183 4.795652 15 S 2.380016 2.976136 3.904477 3.383439 2.872819 16 O 2.970931 4.212703 2.834187 2.888522 3.636279 17 O 3.360845 3.872310 5.213088 4.156757 3.342016 18 H 4.629828 3.764174 4.855632 5.988838 5.585866 19 H 4.888919 5.600355 2.477586 4.791045 5.969899 11 12 13 14 15 11 C 0.000000 12 H 1.068750 0.000000 13 C 2.911312 2.565639 0.000000 14 H 3.979439 3.586786 1.068255 0.000000 15 S 4.314633 4.815731 3.860719 4.203461 0.000000 16 O 3.826851 4.566392 4.506660 5.149216 1.612041 17 O 5.900608 6.390007 5.266221 5.404916 1.601566 18 H 2.570989 1.873480 1.068515 1.849954 4.566227 19 H 1.068521 1.850606 3.979761 5.047817 4.912852 16 17 18 19 16 O 0.000000 17 O 2.634567 0.000000 18 H 4.954316 6.027811 0.000000 19 H 4.089547 6.445177 3.591086 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.170029 1.110253 1.093443 2 6 0 -1.268793 0.837856 0.246609 3 6 0 -1.583482 -0.503768 -0.073346 4 6 0 -0.794330 -1.548946 0.460609 5 6 0 0.269328 -1.268519 1.305150 6 6 0 0.585587 0.068316 1.625257 7 1 0 0.079752 2.149995 1.344127 8 1 0 -1.028275 -2.591642 0.209652 9 1 0 0.873174 -2.088010 1.715325 10 1 0 1.432528 0.286785 2.290594 11 6 0 -2.705547 -0.819422 -0.950960 12 1 0 -3.302285 -0.032308 -1.359105 13 6 0 -2.060421 1.941221 -0.288844 14 1 0 -1.807786 2.948075 -0.036673 15 16 0 1.436379 0.331354 -0.581877 16 8 0 1.103274 -1.184255 -1.018508 17 8 0 3.016578 0.586220 -0.636895 18 1 0 -2.891536 1.744752 -0.931006 19 1 0 -2.930322 -1.836975 -1.187175 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5823625 0.8469582 0.7683272 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 340.5322673564 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.002046 0.005737 0.001957 Ang= -0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.935855503611E-01 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 1.0028 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 -0.048097422 0.014125194 0.004689287 2 6 0.062546968 -0.120074505 0.001948513 3 6 0.134440918 0.006736996 0.000809159 4 6 -0.039198000 0.034624396 0.004685264 5 6 0.030074706 0.029184144 0.013833590 6 6 -0.010286749 -0.036773970 0.007745657 7 1 0.001988748 0.001823804 0.001635599 8 1 -0.000905472 -0.002801245 -0.001136634 9 1 0.001193347 -0.003447434 -0.000118342 10 1 0.002215632 0.001079068 0.002993411 11 6 -0.097627858 0.001635830 0.001209493 12 1 0.003728347 0.000687062 -0.000133115 13 6 -0.051605025 0.082570707 -0.000007129 14 1 0.002240216 -0.002123023 0.000175648 15 16 -0.025301192 0.101991827 -0.117916159 16 8 -0.051403346 -0.096842191 0.002149233 17 8 0.082394442 -0.009026461 0.077539260 18 1 0.001074686 -0.003153448 0.000186117 19 1 0.002527053 -0.000216753 -0.000288852 ------------------------------------------------------------------- Cartesian Forces: Max 0.134440918 RMS 0.044755275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.113040446 RMS 0.021092526 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.50D-02 DEPred=-6.98D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 5.0454D-01 9.2380D-01 Trust test= 1.07D+00 RLast= 3.08D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.547 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.82307. Iteration 1 RMS(Cart)= 0.05382319 RMS(Int)= 0.01149108 Iteration 2 RMS(Cart)= 0.01761769 RMS(Int)= 0.00046677 Iteration 3 RMS(Cart)= 0.00003865 RMS(Int)= 0.00046633 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67155 0.03209 0.06395 0.00000 0.06393 2.73547 R2 2.63169 -0.01591 -0.00758 0.00000 -0.00730 2.62438 R3 2.07552 -0.00258 -0.00446 0.00000 -0.00446 2.07106 R4 4.62652 0.02973 0.12438 0.00000 0.12326 4.74978 R5 2.67338 0.03391 0.06884 0.00000 0.06881 2.74219 R6 2.75848 -0.09103 -0.27655 0.00000 -0.27655 2.48193 R7 2.67265 0.03020 0.06505 0.00000 0.06504 2.73769 R8 2.75724 -0.09134 -0.27883 0.00000 -0.27883 2.47841 R9 2.62070 -0.01885 -0.02759 0.00000 -0.02739 2.59331 R10 2.07433 -0.00287 -0.00685 0.00000 -0.00685 2.06748 R11 4.59856 0.01306 0.07141 0.00000 0.07233 4.67088 R12 2.66553 0.02303 0.05305 0.00000 0.05353 2.71906 R13 2.07392 -0.00358 -0.00790 0.00000 -0.00790 2.06602 R14 2.07673 -0.00218 -0.00222 0.00000 -0.00222 2.07451 R15 2.01965 0.00132 -0.00430 0.00000 -0.00430 2.01534 R16 2.01921 0.00105 -0.00510 0.00000 -0.00510 2.01411 R17 2.01871 0.00066 -0.00601 0.00000 -0.00601 2.01270 R18 2.01920 0.00113 -0.00512 0.00000 -0.00512 2.01408 R19 3.04632 -0.09242 -0.19967 0.00000 -0.20015 2.84617 R20 3.02652 -0.11304 -0.23576 0.00000 -0.23576 2.79076 A1 2.10168 0.00680 0.01332 0.00000 0.01324 2.11492 A2 2.08965 -0.00580 -0.00857 0.00000 -0.00876 2.08089 A3 1.60957 -0.00655 -0.02079 0.00000 -0.02137 1.58821 A4 2.09177 -0.00106 -0.00493 0.00000 -0.00515 2.08662 A5 1.23160 0.00847 0.04288 0.00000 0.04242 1.27402 A6 1.88404 0.00441 0.00681 0.00000 0.00727 1.89131 A7 2.08414 -0.00930 -0.01898 0.00000 -0.01872 2.06542 A8 2.08930 -0.00174 -0.00868 0.00000 -0.00883 2.08047 A9 2.10975 0.01104 0.02765 0.00000 0.02750 2.13724 A10 2.08441 -0.01111 -0.01802 0.00000 -0.01775 2.06666 A11 2.10862 0.01151 0.02553 0.00000 0.02536 2.13398 A12 2.09014 -0.00041 -0.00753 0.00000 -0.00770 2.08244 A13 2.10416 0.00845 0.01800 0.00000 0.01795 2.12211 A14 2.09064 -0.00570 -0.00624 0.00000 -0.00630 2.08434 A15 1.66582 -0.01146 -0.03259 0.00000 -0.03230 1.63352 A16 2.08836 -0.00275 -0.01179 0.00000 -0.01174 2.07662 A17 1.30960 0.00353 0.02878 0.00000 0.02961 1.33921 A18 1.74121 0.00937 0.01530 0.00000 0.01482 1.75603 A19 2.09649 0.00334 0.00366 0.00000 0.00284 2.09933 A20 2.09280 -0.00092 -0.00327 0.00000 -0.00306 2.08974 A21 2.09383 -0.00248 -0.00052 0.00000 -0.00029 2.09354 A22 2.09528 0.00168 0.00162 0.00000 0.00098 2.09627 A23 2.09511 0.00032 0.00105 0.00000 0.00134 2.09645 A24 2.09278 -0.00202 -0.00269 0.00000 -0.00241 2.09037 A25 2.09412 0.00323 0.00311 0.00000 0.00311 2.09723 A26 2.09528 0.00072 -0.00561 0.00000 -0.00561 2.08967 A27 2.09379 -0.00395 0.00250 0.00000 0.00250 2.09629 A28 2.09161 0.00195 -0.00148 0.00000 -0.00148 2.09013 A29 2.09820 0.00219 -0.00028 0.00000 -0.00028 2.09792 A30 2.09338 -0.00414 0.00176 0.00000 0.00176 2.09514 A31 1.92717 0.00189 -0.00526 0.00000 -0.00739 1.91978 A32 2.23988 -0.01587 -0.03823 0.00000 -0.03769 2.20219 A33 1.92217 0.00823 0.02012 0.00000 0.01975 1.94192 A34 1.70863 0.01980 0.04887 0.00000 0.04964 1.75827 D1 -0.01643 -0.00641 -0.03099 0.00000 -0.03054 -0.04698 D2 3.12828 -0.00391 -0.02279 0.00000 -0.02253 3.10574 D3 3.14014 -0.00228 -0.00351 0.00000 -0.00336 3.13679 D4 0.00167 0.00023 0.00469 0.00000 0.00466 0.00632 D5 1.18251 -0.00176 0.00412 0.00000 0.00361 1.18612 D6 -1.95597 0.00074 0.01232 0.00000 0.01162 -1.94435 D7 0.01604 0.00621 0.02876 0.00000 0.02883 0.04486 D8 -3.13136 0.00174 0.01900 0.00000 0.01904 -3.11232 D9 -3.14056 0.00203 0.00125 0.00000 0.00152 -3.13904 D10 -0.00477 -0.00244 -0.00852 0.00000 -0.00827 -0.01304 D11 -1.39460 0.01192 0.03306 0.00000 0.03316 -1.36144 D12 1.74119 0.00745 0.02330 0.00000 0.02337 1.76456 D13 -0.98527 -0.01212 -0.03326 0.00000 -0.03371 -1.01898 D14 2.85980 -0.00758 -0.00553 0.00000 -0.00572 2.85408 D15 1.13659 -0.00371 -0.01787 0.00000 -0.01898 1.11761 D16 -1.30152 0.00083 0.00986 0.00000 0.00901 -1.29251 D17 -3.11963 -0.00429 -0.01722 0.00000 -0.01737 -3.13700 D18 0.72544 0.00026 0.01051 0.00000 0.01063 0.73607 D19 0.00114 0.00124 0.00389 0.00000 0.00383 0.00498 D20 -3.13490 0.00397 0.01342 0.00000 0.01335 -3.12154 D21 3.13958 -0.00132 -0.00438 0.00000 -0.00452 3.13506 D22 0.00354 0.00141 0.00515 0.00000 0.00500 0.00854 D23 -0.00276 -0.00145 -0.00504 0.00000 -0.00511 -0.00788 D24 3.13973 -0.00112 -0.00340 0.00000 -0.00348 3.13625 D25 -3.14119 0.00113 0.00325 0.00000 0.00333 -3.13786 D26 0.00130 0.00146 0.00489 0.00000 0.00497 0.00627 D27 0.01469 0.00428 0.02570 0.00000 0.02553 0.04023 D28 -3.13295 0.00472 0.01564 0.00000 0.01517 -3.11778 D29 -1.30861 0.00730 0.01187 0.00000 0.01150 -1.29710 D30 -3.13239 0.00161 0.01628 0.00000 0.01641 -3.11598 D31 0.00315 0.00206 0.00623 0.00000 0.00604 0.00920 D32 1.82750 0.00463 0.00246 0.00000 0.00238 1.82988 D33 -0.00199 -0.00130 -0.00364 0.00000 -0.00367 -0.00567 D34 3.13800 -0.00162 -0.00655 0.00000 -0.00659 3.13142 D35 -3.13802 0.00148 0.00592 0.00000 0.00596 -3.13206 D36 0.00198 0.00115 0.00301 0.00000 0.00305 0.00503 D37 -0.01530 -0.00477 -0.02830 0.00000 -0.02862 -0.04392 D38 3.13905 0.00170 -0.00464 0.00000 -0.00509 3.13396 D39 3.13234 -0.00521 -0.01826 0.00000 -0.01832 3.11402 D40 0.00350 0.00126 0.00540 0.00000 0.00521 0.00871 D41 1.51171 -0.01885 -0.05551 0.00000 -0.05429 1.45742 D42 -1.61713 -0.01238 -0.03185 0.00000 -0.03076 -1.64789 D43 1.05041 0.01052 0.01422 0.00000 0.01457 1.06498 D44 -1.04768 -0.00099 -0.01179 0.00000 -0.01018 -1.05786 D45 -3.11192 0.00366 0.00267 0.00000 0.00269 -3.10924 D46 -0.00012 -0.00056 0.00098 0.00000 0.00113 0.00102 D47 -3.13591 0.00390 0.01073 0.00000 0.01088 -3.12504 D48 3.12871 -0.00702 -0.02269 0.00000 -0.02247 3.10624 D49 -0.00709 -0.00256 -0.01294 0.00000 -0.01273 -0.01981 D50 -0.03044 0.00095 0.00783 0.00000 0.00816 -0.02228 D51 2.54021 -0.01249 -0.03676 0.00000 -0.03788 2.50233 Item Value Threshold Converged? Maximum Force 0.113040 0.000450 NO RMS Force 0.021093 0.000300 NO Maximum Displacement 0.291044 0.001800 NO RMS Displacement 0.065190 0.001200 NO Predicted change in Energy=-8.520264D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.425495 -0.579357 -0.180961 2 6 0 0.021478 -0.619818 -0.186747 3 6 0 0.745744 0.637617 -0.188555 4 6 0 -0.014343 1.870891 -0.178143 5 6 0 -1.385420 1.869797 -0.119770 6 6 0 -2.110726 0.627116 -0.121410 7 1 0 -1.987144 -1.520452 -0.184125 8 1 0 0.514459 2.828374 -0.202021 9 1 0 -1.928330 2.818666 -0.106289 10 1 0 -3.208026 0.636420 -0.090223 11 6 0 2.055889 0.690996 -0.215950 12 1 0 2.628596 -0.208498 -0.232718 13 6 0 0.629910 -1.783656 -0.202914 14 1 0 0.055404 -2.680497 -0.204265 15 16 0 -1.452130 0.366552 -2.509504 16 8 0 -0.682917 1.660852 -2.548442 17 8 0 -2.613290 0.405976 -3.421155 18 1 0 1.694580 -1.831978 -0.212313 19 1 0 2.546228 1.637281 -0.225563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447549 0.000000 3 C 2.489049 1.451106 0.000000 4 C 2.827556 2.490982 1.448726 0.000000 5 C 2.450246 2.860425 2.462694 1.372320 0.000000 6 C 1.388764 2.470911 2.857278 2.438240 1.438863 7 H 1.095956 2.201297 3.482235 3.923415 3.443835 8 H 3.921288 3.483288 2.202973 1.094064 2.129596 9 H 3.435837 3.953656 3.451726 2.137004 1.093291 10 H 2.159575 3.466575 3.954993 3.425092 2.200904 11 C 3.706084 2.420313 1.311518 2.383158 3.638878 12 H 4.071347 2.639766 2.064702 3.363326 4.521548 13 C 2.382332 1.313382 2.424085 3.710983 4.173271 14 H 2.570679 2.061032 3.389203 4.551997 4.773707 15 S 2.513478 2.922268 3.207948 3.124982 2.824008 16 O 3.342892 3.357861 2.942303 2.471725 2.536852 17 O 3.588955 4.296004 4.667598 4.406544 3.814390 18 H 3.362277 2.066219 2.645705 4.078337 4.816441 19 H 4.548632 3.386793 2.059718 2.571643 3.939939 6 7 8 9 10 6 C 0.000000 7 H 2.152034 0.000000 8 H 3.426899 5.017034 0.000000 9 H 2.199179 4.340214 2.444684 0.000000 10 H 1.097783 2.480215 4.321349 2.529837 0.000000 11 C 4.168177 4.608431 2.635258 4.518075 5.265699 12 H 4.813711 4.798817 3.700420 5.472228 5.899182 13 C 3.650966 2.630324 4.613475 5.266431 4.538637 14 H 3.954653 2.349066 5.527965 5.846844 4.654559 15 S 2.490910 3.042106 3.905448 3.466276 3.001487 16 O 2.999622 4.172733 2.881407 2.975853 3.669943 17 O 3.345114 3.818579 5.100358 4.156750 3.391448 18 H 4.531640 3.694988 4.807461 5.896203 5.490304 19 H 4.766393 5.524894 2.355280 4.629424 5.842215 11 12 13 14 15 11 C 0.000000 12 H 1.066472 0.000000 13 C 2.856132 2.544947 0.000000 14 H 3.920337 3.568320 1.065074 0.000000 15 S 4.203791 4.708160 3.778710 4.107468 0.000000 16 O 3.725882 4.452321 4.369171 4.988746 1.506127 17 O 5.670610 6.166124 5.066549 5.195827 1.476805 18 H 2.548717 1.873097 1.065807 1.845792 4.473524 19 H 1.065823 1.847629 3.921173 4.984763 4.776820 16 17 18 19 16 O 0.000000 17 O 2.462251 0.000000 18 H 4.828028 5.819180 0.000000 19 H 3.977901 6.192620 3.572288 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.193511 1.113161 1.117695 2 6 0 -1.291719 0.878858 0.204218 3 6 0 -1.611701 -0.491163 -0.151259 4 6 0 -0.820898 -1.556779 0.430031 5 6 0 0.179344 -1.298914 1.333515 6 6 0 0.504941 0.057021 1.688132 7 1 0 0.063632 2.142470 1.392501 8 1 0 -1.033237 -2.594493 0.156102 9 1 0 0.752650 -2.127021 1.758773 10 1 0 1.317053 0.254239 2.399964 11 6 0 -2.575900 -0.790385 -0.988437 12 1 0 -3.160776 -0.016161 -1.430998 13 6 0 -1.951665 1.905449 -0.281119 14 1 0 -1.677956 2.893712 0.006637 15 16 0 1.461193 0.314544 -0.597453 16 8 0 1.137202 -1.098167 -1.006960 17 8 0 2.919818 0.544436 -0.574738 18 1 0 -2.759829 1.751513 -0.958702 19 1 0 -2.770131 -1.810587 -1.228107 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5828089 0.8719968 0.8005899 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5776398476 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.005296 0.011806 0.003518 Ang= -1.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.297961077345E-01 A.U. after 16 cycles NFock= 15 Conv=0.44D-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 -0.041715884 0.031558742 0.006249434 2 6 -0.023525586 0.015681780 0.001179927 3 6 -0.027821443 0.013058476 0.001085277 4 6 -0.036500532 0.019452955 0.007556714 5 6 0.019664805 0.009765169 0.007705985 6 6 0.005599883 -0.031299865 0.005573446 7 1 0.002771189 0.001578522 0.000737147 8 1 0.001646708 -0.002458113 -0.001111305 9 1 -0.001235587 -0.003351783 0.000462203 10 1 0.003767079 0.001967989 0.001842590 11 6 0.037099056 0.002657530 -0.000168258 12 1 0.014862851 -0.002959844 -0.000222072 13 6 0.013912185 -0.032025663 -0.000403838 14 1 0.003452416 -0.014576365 0.000056989 15 16 -0.000327689 0.059153153 -0.061783539 16 8 -0.015936214 -0.047747325 0.003638190 17 8 0.019879716 -0.014111103 0.027928872 18 1 0.010280450 -0.011013033 0.000130167 19 1 0.014126596 0.004668777 -0.000457928 ------------------------------------------------------------------- Cartesian Forces: Max 0.061783539 RMS 0.019943532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066214745 RMS 0.013083275 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00788 Eigenvalues --- 0.01716 0.01741 0.02055 0.02156 0.02157 Eigenvalues --- 0.02288 0.02970 0.03767 0.03927 0.04349 Eigenvalues --- 0.04974 0.06822 0.08893 0.11312 0.14374 Eigenvalues --- 0.15881 0.15986 0.15998 0.16000 0.16000 Eigenvalues --- 0.16002 0.16645 0.18693 0.19243 0.19816 Eigenvalues --- 0.23016 0.24872 0.24996 0.27978 0.28524 Eigenvalues --- 0.33711 0.33719 0.33725 0.33729 0.35544 Eigenvalues --- 0.37094 0.37230 0.37230 0.37230 0.38588 Eigenvalues --- 0.40762 0.44331 0.44562 0.46053 0.46416 Eigenvalues --- 0.58028 RFO step: Lambda=-5.10450883D-02 EMin= 2.36823794D-03 Quartic linear search produced a step of -0.03042. Iteration 1 RMS(Cart)= 0.06757595 RMS(Int)= 0.00141917 Iteration 2 RMS(Cart)= 0.00218802 RMS(Int)= 0.00043409 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00043408 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73547 0.02151 -0.00194 0.06518 0.06329 2.79876 R2 2.62438 -0.02681 0.00022 -0.05453 -0.05429 2.57010 R3 2.07106 -0.00278 0.00014 -0.00830 -0.00816 2.06290 R4 4.74978 0.02181 -0.00375 0.19019 0.18576 4.93554 R5 2.74219 0.03029 -0.00209 0.09180 0.08977 2.83196 R6 2.48193 0.06386 0.00841 0.08371 0.09213 2.57406 R7 2.73769 0.01782 -0.00198 0.06272 0.06074 2.79843 R8 2.47841 0.06621 0.00848 0.08952 0.09801 2.57642 R9 2.59331 -0.01432 0.00083 -0.03960 -0.03890 2.55441 R10 2.06748 -0.00133 0.00021 -0.00554 -0.00533 2.06215 R11 4.67088 0.01038 -0.00220 0.14415 0.14268 4.81356 R12 2.71906 0.00669 -0.00163 0.02398 0.02223 2.74129 R13 2.06602 -0.00229 0.00024 -0.00824 -0.00800 2.05802 R14 2.07451 -0.00370 0.00007 -0.00982 -0.00975 2.06476 R15 2.01534 0.01048 0.00013 0.02200 0.02214 2.03748 R16 2.01411 0.01065 0.00016 0.02211 0.02227 2.03638 R17 2.01270 0.01041 0.00018 0.02128 0.02146 2.03416 R18 2.01408 0.01077 0.00016 0.02238 0.02254 2.03662 R19 2.84617 -0.04027 0.00609 -0.16143 -0.15528 2.69089 R20 2.79076 -0.03325 0.00717 -0.15057 -0.14340 2.64736 A1 2.11492 0.00730 -0.00040 0.02697 0.02621 2.14112 A2 2.08089 -0.00736 0.00027 -0.02545 -0.02541 2.05548 A3 1.58821 -0.00115 0.00065 -0.00967 -0.01048 1.57773 A4 2.08662 -0.00008 0.00016 -0.00322 -0.00335 2.08327 A5 1.27402 0.00772 -0.00129 0.06360 0.06205 1.33607 A6 1.89131 -0.00044 -0.00022 -0.00415 -0.00397 1.88734 A7 2.06542 -0.00824 0.00057 -0.03016 -0.02931 2.03611 A8 2.08047 0.00162 0.00027 0.00115 0.00128 2.08175 A9 2.13724 0.00662 -0.00084 0.02900 0.02802 2.16526 A10 2.06666 -0.01194 0.00054 -0.03454 -0.03379 2.03287 A11 2.13398 0.00856 -0.00077 0.03102 0.03014 2.16412 A12 2.08244 0.00337 0.00023 0.00346 0.00359 2.08603 A13 2.12211 0.00622 -0.00055 0.02596 0.02548 2.14759 A14 2.08434 -0.00728 0.00019 -0.02503 -0.02492 2.05941 A15 1.63352 -0.00509 0.00098 -0.03145 -0.03019 1.60333 A16 2.07662 0.00105 0.00036 -0.00117 -0.00091 2.07570 A17 1.33921 0.00318 -0.00090 0.04532 0.04407 1.38328 A18 1.75603 0.00408 -0.00045 0.00815 0.00720 1.76323 A19 2.09933 0.00335 -0.00009 0.00384 0.00301 2.10233 A20 2.08974 0.00123 0.00009 0.01037 0.01074 2.10049 A21 2.09354 -0.00467 0.00001 -0.01482 -0.01449 2.07905 A22 2.09627 0.00305 -0.00003 0.00513 0.00456 2.10083 A23 2.09645 0.00060 -0.00004 0.00761 0.00784 2.10429 A24 2.09037 -0.00368 0.00007 -0.01280 -0.01247 2.07789 A25 2.09723 0.00773 -0.00009 0.03578 0.03569 2.13291 A26 2.08967 0.00661 0.00017 0.02789 0.02806 2.11773 A27 2.09629 -0.01434 -0.00008 -0.06368 -0.06375 2.03253 A28 2.09013 0.00738 0.00004 0.03268 0.03272 2.12285 A29 2.09792 0.00692 0.00001 0.03105 0.03105 2.12897 A30 2.09514 -0.01430 -0.00005 -0.06375 -0.06381 2.03133 A31 1.91978 -0.00641 0.00022 -0.03796 -0.03904 1.88074 A32 2.20219 -0.01759 0.00115 -0.07319 -0.07094 2.13126 A33 1.94192 0.01811 -0.00060 0.08775 0.08635 2.02827 A34 1.75827 0.01323 -0.00151 0.05214 0.05125 1.80952 D1 -0.04698 -0.00442 0.00093 -0.04028 -0.03924 -0.08622 D2 3.10574 -0.00388 0.00069 -0.04010 -0.03922 3.06653 D3 3.13679 -0.00043 0.00010 0.00677 0.00665 -3.13974 D4 0.00632 0.00011 -0.00014 0.00695 0.00668 0.01300 D5 1.18612 0.00258 -0.00011 0.02369 0.02312 1.20924 D6 -1.94435 0.00312 -0.00035 0.02387 0.02315 -1.92120 D7 0.04486 0.00445 -0.00088 0.04092 0.04031 0.08518 D8 -3.11232 0.00264 -0.00058 0.03585 0.03544 -3.07688 D9 -3.13904 0.00026 -0.00005 -0.00681 -0.00680 3.13735 D10 -0.01304 -0.00155 0.00025 -0.01189 -0.01166 -0.02470 D11 -1.36144 0.00374 -0.00101 0.02174 0.02126 -1.34018 D12 1.76456 0.00193 -0.00071 0.01666 0.01639 1.78095 D13 -1.01898 -0.01054 0.00103 -0.04092 -0.04002 -1.05900 D14 2.85408 -0.01032 0.00017 -0.04586 -0.04657 2.80751 D15 1.11761 -0.00374 0.00058 -0.01998 -0.01927 1.09834 D16 -1.29251 -0.00352 -0.00027 -0.02492 -0.02582 -1.31833 D17 -3.13700 -0.00205 0.00053 -0.00873 -0.00784 3.13835 D18 0.73607 -0.00183 -0.00032 -0.01367 -0.01439 0.72168 D19 0.00498 0.00105 -0.00012 0.00384 0.00375 0.00872 D20 -3.12154 0.00172 -0.00041 0.00892 0.00850 -3.11304 D21 3.13506 0.00046 0.00014 0.00345 0.00351 3.13857 D22 0.00854 0.00113 -0.00015 0.00853 0.00827 0.01681 D23 -0.00788 -0.00050 0.00016 -0.00359 -0.00348 -0.01136 D24 3.13625 -0.00007 0.00011 0.00459 0.00464 3.14090 D25 -3.13786 0.00016 -0.00010 -0.00300 -0.00306 -3.14092 D26 0.00627 0.00059 -0.00015 0.00518 0.00507 0.01134 D27 0.04023 0.00235 -0.00078 0.03324 0.03215 0.07237 D28 -3.11778 0.00206 -0.00046 0.01596 0.01509 -3.10269 D29 -1.29710 0.00226 -0.00035 0.00143 0.00141 -1.29570 D30 -3.11598 0.00176 -0.00050 0.02857 0.02787 -3.08811 D31 0.00920 0.00147 -0.00018 0.01129 0.01082 0.02001 D32 1.82988 0.00166 -0.00007 -0.00323 -0.00287 1.82700 D33 -0.00567 -0.00052 0.00011 -0.00458 -0.00450 -0.01017 D34 3.13142 -0.00052 0.00020 -0.00524 -0.00506 3.12635 D35 -3.13206 0.00028 -0.00018 0.00085 0.00070 -3.13136 D36 0.00503 0.00028 -0.00009 0.00020 0.00013 0.00516 D37 -0.04392 -0.00309 0.00087 -0.03570 -0.03539 -0.07931 D38 3.13396 -0.00012 0.00015 -0.01596 -0.01609 3.11787 D39 3.11402 -0.00273 0.00056 -0.01827 -0.01796 3.09605 D40 0.00871 0.00025 -0.00016 0.00148 0.00133 0.01004 D41 1.45742 -0.00896 0.00165 -0.05221 -0.04997 1.40744 D42 -1.64789 -0.00598 0.00094 -0.03247 -0.03068 -1.67857 D43 1.06498 0.01159 -0.00044 0.03874 0.03815 1.10313 D44 -1.05786 0.00419 0.00031 0.00775 0.00880 -1.04906 D45 -3.10924 0.00352 -0.00008 0.00632 0.00614 -3.10309 D46 0.00102 -0.00054 -0.00003 -0.00214 -0.00192 -0.00090 D47 -3.12504 0.00123 -0.00033 0.00273 0.00270 -3.12234 D48 3.10624 -0.00339 0.00068 -0.02140 -0.02046 3.08579 D49 -0.01981 -0.00163 0.00039 -0.01653 -0.01584 -0.03565 D50 -0.02228 0.00085 -0.00025 0.00193 0.00212 -0.02016 D51 2.50233 -0.01344 0.00115 -0.05635 -0.05732 2.44501 Item Value Threshold Converged? Maximum Force 0.066215 0.000450 NO RMS Force 0.013083 0.000300 NO Maximum Displacement 0.279535 0.001800 NO RMS Displacement 0.068070 0.001200 NO Predicted change in Energy=-3.067488D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.468572 -0.546398 -0.186545 2 6 0 0.009699 -0.636883 -0.188281 3 6 0 0.762704 0.658796 -0.183373 4 6 0 -0.051600 1.895550 -0.165730 5 6 0 -1.400096 1.888999 -0.072452 6 6 0 -2.131719 0.636421 -0.082252 7 1 0 -2.035259 -1.479423 -0.188271 8 1 0 0.470559 2.853170 -0.199292 9 1 0 -1.954063 2.826115 -0.041079 10 1 0 -3.222558 0.658595 -0.023922 11 6 0 2.122609 0.750274 -0.216487 12 1 0 2.756796 -0.121365 -0.239720 13 6 0 0.601946 -1.863376 -0.207368 14 1 0 0.022090 -2.770272 -0.210837 15 16 0 -1.432412 0.387368 -2.625428 16 8 0 -0.695469 1.605733 -2.613138 17 8 0 -2.563495 0.356674 -3.451436 18 1 0 1.673358 -1.979902 -0.210050 19 1 0 2.619950 1.706206 -0.225408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481039 0.000000 3 C 2.535961 1.498608 0.000000 4 C 2.823358 2.533275 1.480865 0.000000 5 C 2.439030 2.894999 2.490664 1.351734 0.000000 6 C 1.360037 2.493635 2.896276 2.432955 1.450628 7 H 1.091637 2.211724 3.521449 3.914824 3.429740 8 H 3.913752 3.520367 2.213793 1.091244 2.108331 9 H 3.410382 3.983765 3.478267 2.121521 1.089059 10 H 2.134226 3.486082 3.988451 3.406632 2.199459 11 C 3.818225 2.527724 1.363380 2.457930 3.704982 12 H 4.247024 2.795522 2.142014 3.458396 4.620529 13 C 2.453958 1.362132 2.527404 3.815544 4.255196 14 H 2.677365 2.133544 3.508244 4.666622 4.873456 15 S 2.611777 3.011389 3.294821 3.198651 2.962031 16 O 3.334322 3.377354 2.987760 2.547227 2.651758 17 O 3.560044 4.272782 4.672806 4.412892 3.888323 18 H 3.453580 2.138208 2.791546 4.242237 4.943020 19 H 4.668163 3.507828 2.132650 2.678916 4.027105 6 7 8 9 10 6 C 0.000000 7 H 2.120693 0.000000 8 H 3.420457 5.005058 0.000000 9 H 2.197275 4.308818 2.429928 0.000000 10 H 1.092622 2.451084 4.299538 2.511477 0.000000 11 C 4.257968 4.718072 2.674274 4.578115 5.349421 12 H 4.949405 4.981039 3.751849 5.560511 6.033869 13 C 3.706422 2.665077 4.718382 5.343422 4.584847 14 H 4.032491 2.428885 5.641308 5.937470 4.724385 15 S 2.649302 3.128588 3.948116 3.591444 3.169546 16 O 3.067207 4.146468 2.956750 3.112696 3.739958 17 O 3.408239 3.781340 5.100433 4.254420 3.503338 18 H 4.619534 3.742298 4.980505 6.023664 5.564738 19 H 4.872709 5.640973 2.436409 4.712723 5.939106 11 12 13 14 15 11 C 0.000000 12 H 1.078186 0.000000 13 C 3.023849 2.771105 0.000000 14 H 4.099568 3.807382 1.076432 0.000000 15 S 4.309626 4.847667 3.879623 4.232791 0.000000 16 O 3.797013 4.531457 4.416528 5.043348 1.423955 17 O 5.707836 6.232907 5.047040 5.192738 1.400921 18 H 2.766898 2.151483 1.077733 1.830675 4.591713 19 H 1.077606 1.832743 4.100558 5.175707 4.890917 16 17 18 19 16 O 0.000000 17 O 2.398419 0.000000 18 H 4.923713 5.823839 0.000000 19 H 4.086973 6.252727 3.805741 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173500 1.045595 1.198242 2 6 0 -1.288647 0.906820 0.233532 3 6 0 -1.639864 -0.486399 -0.192394 4 6 0 -0.841267 -1.580686 0.405721 5 6 0 0.102064 -1.372978 1.351326 6 6 0 0.447597 -0.025171 1.761624 7 1 0 0.096456 2.052498 1.522188 8 1 0 -1.051193 -2.602387 0.084988 9 1 0 0.648564 -2.213180 1.777293 10 1 0 1.226272 0.117026 2.514797 11 6 0 -2.616626 -0.783927 -1.095843 12 1 0 -3.217393 -0.021211 -1.564701 13 6 0 -1.919179 2.025359 -0.221117 14 1 0 -1.633989 3.008675 0.111241 15 16 0 1.529618 0.297370 -0.635041 16 8 0 1.172886 -1.017727 -1.048456 17 8 0 2.901247 0.562206 -0.529813 18 1 0 -2.734862 1.975080 -0.923714 19 1 0 -2.824268 -1.801929 -1.381832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4970598 0.8433825 0.7832646 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 340.3829975810 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999781 -0.018965 0.006289 0.006169 Ang= -2.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716040346839E-02 A.U. after 15 cycles NFock= 14 Conv=0.97D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000573624 0.006569059 0.007018165 2 6 0.007219321 -0.009910388 -0.001538533 3 6 0.012994798 -0.001173999 -0.001694102 4 6 0.001192648 -0.002448727 0.007770432 5 6 0.001858303 0.000923110 0.002841279 6 6 0.002663756 -0.007803712 0.002929517 7 1 0.002900711 -0.001518902 -0.000771927 8 1 0.003694275 -0.001640040 -0.001217375 9 1 -0.002305222 -0.001133127 0.000780172 10 1 0.000958862 0.002276920 0.000805026 11 6 -0.029916196 -0.005368993 0.001109051 12 1 0.001995658 0.001765706 0.000154649 13 6 -0.009792287 0.026965648 0.000823085 14 1 0.002381027 -0.002295406 -0.000082307 15 16 0.016801100 0.008236382 -0.010207437 16 8 0.019709157 0.007528900 0.005649256 17 8 -0.034650375 -0.017327498 -0.014401324 18 1 -0.000104003 -0.002779044 0.000157006 19 1 0.002972092 -0.000865889 -0.000124633 ------------------------------------------------------------------- Cartesian Forces: Max 0.034650375 RMS 0.009405314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036847118 RMS 0.006915500 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.26D-02 DEPred=-3.07D-02 R= 7.38D-01 TightC=F SS= 1.41D+00 RLast= 4.58D-01 DXNew= 8.4853D-01 1.3733D+00 Trust test= 7.38D-01 RLast= 4.58D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00753 Eigenvalues --- 0.01713 0.01721 0.02157 0.02159 0.02259 Eigenvalues --- 0.02306 0.03003 0.03791 0.03957 0.04442 Eigenvalues --- 0.04908 0.06744 0.08676 0.11228 0.13034 Eigenvalues --- 0.15788 0.15971 0.16000 0.16000 0.16001 Eigenvalues --- 0.16010 0.16544 0.18137 0.18999 0.19593 Eigenvalues --- 0.22806 0.24994 0.25089 0.28520 0.33674 Eigenvalues --- 0.33712 0.33718 0.33726 0.35143 0.36288 Eigenvalues --- 0.37230 0.37230 0.37230 0.37498 0.40630 Eigenvalues --- 0.40971 0.44468 0.44743 0.45903 0.46412 Eigenvalues --- 0.73793 RFO step: Lambda=-1.52232266D-02 EMin= 2.36820808D-03 Quartic linear search produced a step of -0.09405. Iteration 1 RMS(Cart)= 0.04708028 RMS(Int)= 0.00155999 Iteration 2 RMS(Cart)= 0.00171401 RMS(Int)= 0.00025741 Iteration 3 RMS(Cart)= 0.00000381 RMS(Int)= 0.00025738 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79876 -0.00698 -0.00595 0.00302 -0.00306 2.79570 R2 2.57010 -0.00631 0.00511 -0.02866 -0.02345 2.54665 R3 2.06290 -0.00021 0.00077 -0.00302 -0.00226 2.06064 R4 4.93554 0.01211 -0.01747 0.17602 0.15876 5.09430 R5 2.83196 -0.01467 -0.00844 -0.00150 -0.01004 2.82192 R6 2.57406 -0.02299 -0.00866 -0.01517 -0.02383 2.55022 R7 2.79843 -0.00901 -0.00571 0.00084 -0.00483 2.79360 R8 2.57642 -0.02521 -0.00922 -0.01945 -0.02867 2.54775 R9 2.55441 0.00150 0.00366 -0.01011 -0.00682 2.54758 R10 2.06215 0.00037 0.00050 -0.00046 0.00004 2.06219 R11 4.81356 0.00609 -0.01342 0.17119 0.15775 4.97131 R12 2.74129 0.00077 -0.00209 0.00519 0.00283 2.74412 R13 2.05802 0.00022 0.00075 -0.00168 -0.00092 2.05710 R14 2.06476 -0.00087 0.00092 -0.00537 -0.00445 2.06031 R15 2.03748 -0.00026 -0.00208 0.00736 0.00528 2.04275 R16 2.03638 0.00060 -0.00209 0.00941 0.00731 2.04369 R17 2.03416 0.00065 -0.00202 0.00930 0.00728 2.04144 R18 2.03662 0.00020 -0.00212 0.00858 0.00646 2.04308 R19 2.69089 0.01824 0.01460 0.00069 0.01566 2.70655 R20 2.64736 0.03685 0.01349 0.04507 0.05855 2.70591 A1 2.14112 -0.00057 -0.00246 0.00382 0.00121 2.14234 A2 2.05548 -0.00202 0.00239 -0.02536 -0.02304 2.03243 A3 1.57773 -0.00070 0.00099 -0.00100 -0.00017 1.57756 A4 2.08327 0.00240 0.00031 0.01875 0.01890 2.10217 A5 1.33607 0.00664 -0.00584 0.04925 0.04343 1.37950 A6 1.88734 -0.00383 0.00037 -0.01385 -0.01378 1.87356 A7 2.03611 0.00337 0.00276 -0.00283 -0.00029 2.03582 A8 2.08175 0.00232 -0.00012 0.01142 0.01136 2.09311 A9 2.16526 -0.00568 -0.00264 -0.00845 -0.01102 2.15425 A10 2.03287 0.00205 0.00318 -0.00397 -0.00080 2.03207 A11 2.16412 -0.00499 -0.00283 -0.00772 -0.01056 2.15356 A12 2.08603 0.00296 -0.00034 0.01175 0.01142 2.09744 A13 2.14759 -0.00202 -0.00240 0.00100 -0.00128 2.14631 A14 2.05941 -0.00162 0.00234 -0.02578 -0.02361 2.03581 A15 1.60333 -0.00283 0.00284 -0.02470 -0.02197 1.58136 A16 2.07570 0.00363 0.00009 0.02451 0.02464 2.10034 A17 1.38328 0.00381 -0.00414 0.03697 0.03237 1.41565 A18 1.76323 -0.00059 -0.00068 -0.00086 -0.00176 1.76147 A19 2.10233 -0.00113 -0.00028 -0.00207 -0.00259 2.09975 A20 2.10049 0.00328 -0.00101 0.01898 0.01809 2.11858 A21 2.07905 -0.00213 0.00136 -0.01692 -0.01544 2.06361 A22 2.10083 -0.00184 -0.00043 0.00100 0.00085 2.10167 A23 2.10429 0.00332 -0.00074 0.01500 0.01412 2.11841 A24 2.07789 -0.00147 0.00117 -0.01592 -0.01489 2.06300 A25 2.13291 0.00154 -0.00336 0.01991 0.01654 2.14946 A26 2.11773 0.00233 -0.00264 0.02183 0.01919 2.13691 A27 2.03253 -0.00386 0.00600 -0.04171 -0.03572 1.99681 A28 2.12285 0.00252 -0.00308 0.02409 0.02101 2.14386 A29 2.12897 0.00156 -0.00292 0.01864 0.01571 2.14468 A30 2.03133 -0.00408 0.00600 -0.04280 -0.03680 1.99452 A31 1.88074 -0.01068 0.00367 -0.04933 -0.04511 1.83563 A32 2.13126 -0.01521 0.00667 -0.07141 -0.06511 2.06614 A33 2.02827 0.02433 -0.00812 0.14518 0.13774 2.16601 A34 1.80952 0.00394 -0.00482 0.02527 0.02060 1.83012 D1 -0.08622 -0.00162 0.00369 -0.02197 -0.01831 -0.10453 D2 3.06653 -0.00261 0.00369 -0.03558 -0.03188 3.03464 D3 -3.13974 0.00076 -0.00063 0.01410 0.01313 -3.12661 D4 0.01300 -0.00022 -0.00063 0.00048 -0.00044 0.01257 D5 1.20924 0.00598 -0.00217 0.03584 0.03345 1.24269 D6 -1.92120 0.00500 -0.00218 0.02223 0.01988 -1.90132 D7 0.08518 0.00128 -0.00379 0.02719 0.02337 0.10854 D8 -3.07688 0.00199 -0.00333 0.03184 0.02848 -3.04840 D9 3.13735 -0.00136 0.00064 -0.01157 -0.01136 3.12599 D10 -0.02470 -0.00065 0.00110 -0.00692 -0.00625 -0.03095 D11 -1.34018 -0.00258 -0.00200 -0.00395 -0.00544 -1.34563 D12 1.78095 -0.00187 -0.00154 0.00070 -0.00033 1.78061 D13 -1.05900 0.00256 0.00376 0.00815 0.01174 -1.04727 D14 2.80751 -0.00616 0.00438 -0.08577 -0.08116 2.72635 D15 1.09834 0.00117 0.00181 0.00498 0.00718 1.10551 D16 -1.31833 -0.00755 0.00243 -0.08893 -0.08572 -1.40405 D17 3.13835 0.00573 0.00074 0.03834 0.03888 -3.10595 D18 0.72168 -0.00299 0.00135 -0.05558 -0.05402 0.66767 D19 0.00872 0.00054 -0.00035 -0.00241 -0.00274 0.00598 D20 -3.11304 -0.00047 -0.00080 -0.00635 -0.00695 -3.11999 D21 3.13857 0.00164 -0.00033 0.01206 0.01151 -3.13310 D22 0.01681 0.00062 -0.00078 0.00812 0.00730 0.02411 D23 -0.01136 0.00061 0.00033 0.00849 0.00874 -0.00262 D24 3.14090 0.00072 -0.00044 0.01692 0.01640 -3.12589 D25 -3.14092 -0.00052 0.00029 -0.00624 -0.00588 3.13639 D26 0.01134 -0.00041 -0.00048 0.00218 0.00178 0.01312 D27 0.07237 0.00040 -0.00302 0.02213 0.01909 0.09146 D28 -3.10269 0.00000 -0.00142 0.01306 0.01176 -3.09093 D29 -1.29570 -0.00251 -0.00013 -0.00579 -0.00534 -1.30104 D30 -3.08811 0.00127 -0.00262 0.02566 0.02290 -3.06521 D31 0.02001 0.00086 -0.00102 0.01659 0.01557 0.03558 D32 1.82700 -0.00164 0.00027 -0.00226 -0.00153 1.82547 D33 -0.01017 0.00034 0.00042 -0.00751 -0.00716 -0.01733 D34 3.12635 0.00048 0.00048 -0.00053 -0.00012 3.12623 D35 -3.13136 -0.00068 -0.00007 -0.01139 -0.01139 3.14044 D36 0.00516 -0.00055 -0.00001 -0.00441 -0.00435 0.00081 D37 -0.07931 -0.00044 0.00333 -0.01877 -0.01539 -0.09470 D38 3.11787 -0.00066 0.00151 -0.01799 -0.01635 3.10152 D39 3.09605 0.00006 0.00169 -0.00870 -0.00690 3.08915 D40 0.01004 -0.00016 -0.00013 -0.00792 -0.00786 0.00218 D41 1.40744 -0.00085 0.00470 -0.02437 -0.02018 1.38726 D42 -1.67857 -0.00107 0.00289 -0.02359 -0.02115 -1.69971 D43 1.10313 -0.00076 -0.00359 0.02752 0.02408 1.12721 D44 -1.04906 0.00105 -0.00083 0.02458 0.02400 -1.02507 D45 -3.10309 -0.00320 -0.00058 -0.00509 -0.00547 -3.10856 D46 -0.00090 -0.00036 0.00018 -0.00648 -0.00630 -0.00721 D47 -3.12234 -0.00112 -0.00025 -0.01142 -0.01159 -3.13393 D48 3.08579 0.00003 0.00192 -0.00613 -0.00432 3.08146 D49 -0.03565 -0.00073 0.00149 -0.01106 -0.00961 -0.04526 D50 -0.02016 -0.00026 -0.00020 -0.01780 -0.01741 -0.03757 D51 2.44501 -0.00964 0.00539 -0.02605 -0.01961 2.42540 Item Value Threshold Converged? Maximum Force 0.036847 0.000450 NO RMS Force 0.006916 0.000300 NO Maximum Displacement 0.254541 0.001800 NO RMS Displacement 0.046920 0.001200 NO Predicted change in Energy=-8.947453D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.473963 -0.522705 -0.194140 2 6 0 0.002238 -0.620117 -0.199032 3 6 0 0.758395 0.667369 -0.175889 4 6 0 -0.049921 1.904670 -0.142583 5 6 0 -1.393300 1.900673 -0.029667 6 6 0 -2.126825 0.647631 -0.052066 7 1 0 -2.022903 -1.464897 -0.196457 8 1 0 0.497739 2.848001 -0.174990 9 1 0 -1.960019 2.828212 0.029383 10 1 0 -3.213010 0.684838 0.034542 11 6 0 2.104518 0.737810 -0.201611 12 1 0 2.741843 -0.134981 -0.225394 13 6 0 0.596971 -1.831327 -0.220656 14 1 0 0.040310 -2.757070 -0.232574 15 16 0 -1.440142 0.394083 -2.729024 16 8 0 -0.670325 1.600895 -2.680971 17 8 0 -2.613995 0.221976 -3.530773 18 1 0 1.670595 -1.958304 -0.210893 19 1 0 2.636262 1.679525 -0.198273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479420 0.000000 3 C 2.529828 1.493295 0.000000 4 C 2.814729 2.525957 1.478309 0.000000 5 C 2.430292 2.886277 2.484394 1.348123 0.000000 6 C 1.347627 2.482276 2.887943 2.429377 1.452128 7 H 1.090443 2.194278 3.504654 3.905066 3.428014 8 H 3.905078 3.503419 2.196156 1.091264 2.120042 9 H 3.393355 3.974116 3.478671 2.128609 1.088570 10 H 2.129493 3.477828 3.977015 3.394775 2.189457 11 C 3.794006 2.502709 1.348210 2.450847 3.690060 12 H 4.233713 2.782352 2.140159 3.458464 4.613199 13 C 2.449891 1.349520 2.504305 3.792392 4.233850 14 H 2.699424 2.137555 3.499377 4.663481 4.877600 15 S 2.695790 3.083816 3.380347 3.302160 3.091689 16 O 3.367469 3.397831 3.031196 2.630702 2.764413 17 O 3.603796 4.319062 4.777723 4.570094 4.070118 18 H 3.456801 2.138761 2.779836 4.229350 4.930720 19 H 4.663023 3.496632 2.133389 2.696177 4.039147 6 7 8 9 10 6 C 0.000000 7 H 2.120005 0.000000 8 H 3.427109 4.995517 0.000000 9 H 2.188468 4.299505 2.466320 0.000000 10 H 1.090268 2.468011 4.300330 2.482754 0.000000 11 C 4.234944 4.678413 2.652424 4.576417 5.323033 12 H 4.934212 4.946950 3.733192 5.563535 6.016639 13 C 3.686831 2.645486 4.680603 5.320905 4.572983 14 H 4.039931 2.434720 5.624001 5.938461 4.743646 15 S 2.775234 3.195202 4.037350 3.715383 3.296195 16 O 3.152974 4.171494 3.033083 3.242783 3.831243 17 O 3.538349 3.783199 5.276379 4.460366 3.644795 18 H 4.608310 3.726337 4.947469 6.012472 5.558420 19 H 4.875775 5.620962 2.437039 4.743112 5.937811 11 12 13 14 15 11 C 0.000000 12 H 1.080978 0.000000 13 C 2.978846 2.734609 0.000000 14 H 4.059076 3.764795 1.080284 0.000000 15 S 4.366987 4.902761 3.923543 4.284129 0.000000 16 O 3.819933 4.548188 4.409007 5.048912 1.432245 17 O 5.797738 6.303804 5.048092 5.176694 1.431906 18 H 2.730825 2.114778 1.081150 1.815579 4.642347 19 H 1.081476 1.817777 4.060208 5.140382 4.967306 16 17 18 19 16 O 0.000000 17 O 2.530106 0.000000 18 H 4.924336 5.842340 0.000000 19 H 4.135637 6.387113 3.763837 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180215 0.930047 1.280380 2 6 0 -1.263850 0.917871 0.273269 3 6 0 -1.670609 -0.417675 -0.256631 4 6 0 -0.951290 -1.588629 0.288202 5 6 0 -0.049751 -1.496733 1.286308 6 6 0 0.344293 -0.197108 1.800486 7 1 0 0.104379 1.905587 1.675846 8 1 0 -1.211403 -2.561655 -0.131819 9 1 0 0.437941 -2.380925 1.692937 10 1 0 1.081400 -0.162442 2.603079 11 6 0 -2.624702 -0.584600 -1.194455 12 1 0 -3.180801 0.236448 -1.624741 13 6 0 -1.832297 2.077564 -0.118118 14 1 0 -1.533570 3.038340 0.275183 15 16 0 1.617595 0.277231 -0.619355 16 8 0 1.174106 -0.981845 -1.138365 17 8 0 2.991510 0.616845 -0.401704 18 1 0 -2.636342 2.123027 -0.839457 19 1 0 -2.897524 -1.558498 -1.577445 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4686604 0.8150754 0.7649564 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 338.3708226239 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998995 -0.039146 0.013698 0.016998 Ang= -5.14 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) = -0.311440042509E-02 A.U. after 15 cycles NFock= 14 Conv=0.97D-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 0.004263626 -0.005413193 0.006755989 2 6 0.002226540 -0.002150461 -0.001597245 3 6 0.000590464 -0.001481499 -0.002111770 4 6 0.003974493 0.000168000 0.007003673 5 6 -0.000061619 0.001917240 0.000631447 6 6 -0.002412839 0.001906330 0.001622018 7 1 0.000569139 -0.001534708 -0.001769757 8 1 0.001386919 -0.000319583 -0.001001612 9 1 -0.000903937 -0.000240997 0.000514971 10 1 -0.000541298 0.001247672 0.000066345 11 6 -0.008633423 -0.001528793 0.000937263 12 1 0.000487023 0.001382089 -0.000079205 13 6 -0.003371339 0.009399942 0.000925558 14 1 0.001487747 -0.000025315 -0.000245405 15 16 -0.003780384 0.011387074 -0.019596073 16 8 0.000579277 -0.007292406 -0.000072782 17 8 0.004169872 -0.005043172 0.008303088 18 1 -0.000930897 -0.001127714 -0.000153910 19 1 0.000900637 -0.001250503 -0.000132594 ------------------------------------------------------------------- Cartesian Forces: Max 0.019596073 RMS 0.004364325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009410706 RMS 0.002483088 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.03D-02 DEPred=-8.95D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.49D-01 DXNew= 1.4270D+00 1.0469D+00 Trust test= 1.15D+00 RLast= 3.49D-01 DXMaxT set to 1.05D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00238 0.00744 Eigenvalues --- 0.01717 0.01721 0.02156 0.02161 0.02262 Eigenvalues --- 0.02304 0.02966 0.03564 0.04041 0.04243 Eigenvalues --- 0.04598 0.06640 0.08521 0.10625 0.11588 Eigenvalues --- 0.15826 0.15975 0.16000 0.16000 0.16001 Eigenvalues --- 0.16010 0.16370 0.17783 0.19130 0.19563 Eigenvalues --- 0.22776 0.24998 0.25002 0.28526 0.33632 Eigenvalues --- 0.33712 0.33718 0.33724 0.35380 0.36270 Eigenvalues --- 0.37230 0.37230 0.37230 0.37274 0.40754 Eigenvalues --- 0.43360 0.44522 0.45473 0.46406 0.52043 Eigenvalues --- 0.70714 RFO step: Lambda=-5.56940415D-03 EMin= 2.36803774D-03 Quartic linear search produced a step of 0.59194. Iteration 1 RMS(Cart)= 0.05108725 RMS(Int)= 0.00533572 Iteration 2 RMS(Cart)= 0.00493803 RMS(Int)= 0.00041732 Iteration 3 RMS(Cart)= 0.00000888 RMS(Int)= 0.00041725 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79570 -0.00397 -0.00181 -0.00184 -0.00392 2.79178 R2 2.54665 0.00478 -0.01388 0.01604 0.00240 2.54905 R3 2.06064 0.00104 -0.00134 0.00389 0.00255 2.06319 R4 5.09430 0.00679 0.09398 0.12249 0.21635 5.31066 R5 2.82192 -0.00615 -0.00594 -0.00284 -0.00886 2.81305 R6 2.55022 -0.00865 -0.01411 -0.01492 -0.02903 2.52120 R7 2.79360 -0.00371 -0.00286 0.00048 -0.00218 2.79142 R8 2.54775 -0.00732 -0.01697 -0.00555 -0.02252 2.52523 R9 2.54758 0.00194 -0.00404 0.00122 -0.00336 2.54423 R10 2.06219 0.00045 0.00002 0.00112 0.00114 2.06333 R11 4.97131 0.00505 0.09338 0.15724 0.25090 5.22220 R12 2.74412 0.00131 0.00168 0.01171 0.01310 2.75722 R13 2.05710 0.00029 -0.00055 0.00018 -0.00036 2.05674 R14 2.06031 0.00059 -0.00263 0.00209 -0.00054 2.05976 R15 2.04275 -0.00083 0.00312 -0.00072 0.00241 2.04516 R16 2.04369 -0.00065 0.00433 -0.00043 0.00390 2.04760 R17 2.04144 -0.00074 0.00431 -0.00097 0.00334 2.04478 R18 2.04308 -0.00079 0.00382 -0.00080 0.00302 2.04610 R19 2.70655 -0.00318 0.00927 -0.04443 -0.03474 2.67181 R20 2.70591 -0.00746 0.03466 -0.06661 -0.03195 2.67396 A1 2.14234 -0.00097 0.00072 -0.00531 -0.00466 2.13768 A2 2.03243 -0.00020 -0.01364 -0.00822 -0.02221 2.01023 A3 1.57756 -0.00156 -0.00010 -0.01209 -0.01285 1.56471 A4 2.10217 0.00120 0.01119 0.01527 0.02660 2.12877 A5 1.37950 0.00226 0.02571 0.01846 0.04431 1.42381 A6 1.87356 -0.00114 -0.00816 -0.02172 -0.03054 1.84302 A7 2.03582 0.00168 -0.00017 0.00216 0.00161 2.03743 A8 2.09311 0.00063 0.00673 0.00339 0.01017 2.10328 A9 2.15425 -0.00232 -0.00652 -0.00558 -0.01203 2.14222 A10 2.03207 0.00215 -0.00047 0.00716 0.00685 2.03892 A11 2.15356 -0.00255 -0.00625 -0.00805 -0.01442 2.13914 A12 2.09744 0.00041 0.00676 0.00104 0.00767 2.10512 A13 2.14631 -0.00073 -0.00076 -0.00274 -0.00330 2.14301 A14 2.03581 -0.00013 -0.01397 -0.00889 -0.02326 2.01255 A15 1.58136 -0.00273 -0.01300 -0.02655 -0.03943 1.54193 A16 2.10034 0.00088 0.01458 0.01234 0.02701 2.12736 A17 1.41565 0.00144 0.01916 0.00929 0.02772 1.44337 A18 1.76147 0.00066 -0.00104 0.00030 -0.00162 1.75985 A19 2.09975 -0.00072 -0.00153 -0.00145 -0.00346 2.09629 A20 2.11858 0.00133 0.01071 0.00820 0.01914 2.13772 A21 2.06361 -0.00062 -0.00914 -0.00656 -0.01547 2.04814 A22 2.10167 -0.00142 0.00050 0.00115 0.00201 2.10368 A23 2.11841 0.00197 0.00836 0.00965 0.01783 2.13624 A24 2.06300 -0.00055 -0.00881 -0.01085 -0.01985 2.04316 A25 2.14946 0.00069 0.00979 0.00855 0.01829 2.16775 A26 2.13691 0.00109 0.01136 0.01085 0.02215 2.15907 A27 1.99681 -0.00178 -0.02115 -0.01937 -0.04057 1.95624 A28 2.14386 0.00092 0.01244 0.00974 0.02170 2.16556 A29 2.14468 0.00080 0.00930 0.00942 0.01825 2.16293 A30 1.99452 -0.00172 -0.02179 -0.01823 -0.04049 1.95403 A31 1.83563 -0.00256 -0.02670 -0.01378 -0.04027 1.79536 A32 2.06614 -0.00734 -0.03854 -0.04278 -0.08166 1.98449 A33 2.16601 0.00941 0.08153 0.06836 0.15110 2.31712 A34 1.83012 0.00259 0.01220 0.01209 0.02488 1.85501 D1 -0.10453 -0.00028 -0.01084 0.00873 -0.00208 -0.10661 D2 3.03464 -0.00043 -0.01887 -0.00457 -0.02345 3.01120 D3 -3.12661 -0.00063 0.00777 -0.00892 -0.00136 -3.12797 D4 0.01257 -0.00077 -0.00026 -0.02222 -0.02273 -0.01017 D5 1.24269 0.00153 0.01980 0.02361 0.04305 1.28575 D6 -1.90132 0.00138 0.01177 0.01031 0.02168 -1.87963 D7 0.10854 0.00014 0.01383 -0.00545 0.00824 0.11678 D8 -3.04840 -0.00017 0.01686 -0.00971 0.00694 -3.04146 D9 3.12599 0.00039 -0.00672 0.01126 0.00408 3.13007 D10 -0.03095 0.00008 -0.00370 0.00700 0.00278 -0.02817 D11 -1.34563 0.00027 -0.00322 -0.00451 -0.00667 -1.35230 D12 1.78061 -0.00004 -0.00020 -0.00877 -0.00797 1.77264 D13 -1.04727 0.00148 0.00695 0.00521 0.01213 -1.03514 D14 2.72635 -0.00197 -0.04804 -0.03872 -0.08608 2.64027 D15 1.10551 0.00057 0.00425 0.00031 0.00506 1.11058 D16 -1.40405 -0.00288 -0.05074 -0.04361 -0.09315 -1.49720 D17 -3.10595 0.00245 0.02302 0.02202 0.04442 -3.06153 D18 0.66767 -0.00101 -0.03197 -0.02190 -0.05379 0.61388 D19 0.00598 0.00019 -0.00162 -0.00429 -0.00584 0.00014 D20 -3.11999 -0.00002 -0.00412 -0.01506 -0.01891 -3.13891 D21 -3.13310 0.00034 0.00681 0.00951 0.01601 -3.11709 D22 0.02411 0.00013 0.00432 -0.00126 0.00295 0.02705 D23 -0.00262 0.00029 0.00518 0.05197 0.05703 0.05441 D24 -3.12589 -0.00004 0.00971 -0.01344 -0.00384 -3.12972 D25 3.13639 0.00014 -0.00348 0.03774 0.03436 -3.11244 D26 0.01312 -0.00019 0.00106 -0.02768 -0.02650 -0.01338 D27 0.09146 -0.00004 0.01130 -0.00269 0.00854 0.10000 D28 -3.09093 0.00064 0.00696 0.01783 0.02443 -3.06650 D29 -1.30104 -0.00005 -0.00316 0.00336 0.00090 -1.30014 D30 -3.06521 0.00013 0.01355 0.00762 0.02112 -3.04409 D31 0.03558 0.00081 0.00922 0.02814 0.03702 0.07260 D32 1.82547 0.00012 -0.00091 0.01367 0.01348 1.83896 D33 -0.01733 0.00019 -0.00424 0.01586 0.01153 -0.00580 D34 3.12623 0.00003 -0.00007 -0.00879 -0.00895 3.11728 D35 3.14044 -0.00004 -0.00674 0.00465 -0.00200 3.13844 D36 0.00081 -0.00020 -0.00257 -0.02000 -0.02249 -0.02167 D37 -0.09470 0.00021 -0.00911 0.00685 -0.00228 -0.09698 D38 3.10152 0.00052 -0.00968 0.00278 -0.00679 3.09473 D39 3.08915 -0.00047 -0.00409 -0.01390 -0.01802 3.07113 D40 0.00218 -0.00016 -0.00466 -0.01797 -0.02253 -0.02035 D41 1.38726 -0.00198 -0.01195 -0.01854 -0.03085 1.35641 D42 -1.69971 -0.00167 -0.01252 -0.02261 -0.03536 -1.73507 D43 1.12721 -0.00114 0.01425 0.00784 0.02224 1.14945 D44 -1.02507 -0.00076 0.01420 0.00667 0.02154 -1.00353 D45 -3.10856 -0.00180 -0.00324 -0.00715 -0.00996 -3.11852 D46 -0.00721 -0.00017 -0.00373 -0.00255 -0.00612 -0.01333 D47 -3.13393 0.00011 -0.00686 0.00140 -0.00521 -3.13913 D48 3.08146 -0.00040 -0.00256 0.00184 -0.00079 3.08068 D49 -0.04526 -0.00013 -0.00569 0.00580 0.00013 -0.04513 D50 -0.03757 -0.00034 -0.01031 -0.00817 -0.01720 -0.05477 D51 2.42540 -0.00487 -0.01161 -0.01576 -0.02603 2.39936 Item Value Threshold Converged? Maximum Force 0.009411 0.000450 NO RMS Force 0.002483 0.000300 NO Maximum Displacement 0.303095 0.001800 NO RMS Displacement 0.054491 0.001200 NO Predicted change in Energy=-3.361524D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.483983 -0.503528 -0.186165 2 6 0 -0.010074 -0.602217 -0.206228 3 6 0 0.747517 0.678465 -0.163208 4 6 0 -0.047931 1.921771 -0.104528 5 6 0 -1.388175 1.924420 0.023483 6 6 0 -2.129206 0.668022 -0.010997 7 1 0 -2.013708 -1.458015 -0.205142 8 1 0 0.529183 2.847640 -0.147869 9 1 0 -1.965352 2.843177 0.109043 10 1 0 -3.212368 0.728048 0.094896 11 6 0 2.082906 0.725059 -0.178967 12 1 0 2.721664 -0.147698 -0.218390 13 6 0 0.588651 -1.794184 -0.233158 14 1 0 0.060458 -2.736810 -0.290666 15 16 0 -1.443202 0.391116 -2.849925 16 8 0 -0.656620 1.563660 -2.776237 17 8 0 -2.610548 0.061585 -3.578575 18 1 0 1.662714 -1.930974 -0.238168 19 1 0 2.652542 1.646742 -0.170266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477346 0.000000 3 C 2.525318 1.488604 0.000000 4 C 2.819750 2.526320 1.477156 0.000000 5 C 2.438865 2.887183 2.479604 1.346347 0.000000 6 C 1.348898 2.478375 2.880766 2.431531 1.459058 7 H 1.091794 2.178748 3.491514 3.911184 3.447379 8 H 3.909557 3.492237 2.180189 1.091866 2.134938 9 H 3.394009 3.974072 3.481344 2.138014 1.088379 10 H 2.140815 3.480657 3.968598 3.387980 2.182678 11 C 3.772556 2.478502 1.336295 2.445021 3.678024 12 H 4.220796 2.769318 2.140758 3.459237 4.609007 13 C 2.442091 1.334159 2.478734 3.772281 4.219208 14 H 2.717308 2.137426 3.486029 4.663558 4.891246 15 S 2.810279 3.166970 3.478544 3.439025 3.257380 16 O 3.415591 3.422570 3.095656 2.763471 2.916119 17 O 3.618970 4.309968 4.829272 4.700670 4.235465 18 H 3.455721 2.136547 2.766293 4.217560 4.923459 19 H 4.662055 3.485489 2.136991 2.715238 4.054878 6 7 8 9 10 6 C 0.000000 7 H 2.138004 0.000000 8 H 3.440422 5.000824 0.000000 9 H 2.184619 4.312923 2.507734 0.000000 10 H 1.089980 2.511111 4.307065 2.455406 0.000000 11 C 4.215846 4.642063 2.630660 4.577965 5.302352 12 H 4.923347 4.913334 3.712680 5.569619 6.006481 13 C 3.674038 2.624131 4.642988 5.305200 4.573512 14 H 4.057797 2.438195 5.605905 5.949783 4.781766 15 S 2.933733 3.277139 4.150412 3.878239 3.451875 16 O 3.258408 4.193176 3.156430 3.416838 3.933636 17 O 3.650625 3.747726 5.421232 4.663910 3.781633 18 H 4.602721 3.706867 4.912046 6.006324 5.563071 19 H 4.883480 5.604875 2.439531 4.778537 5.942346 11 12 13 14 15 11 C 0.000000 12 H 1.082252 0.000000 13 C 2.929560 2.694602 0.000000 14 H 4.010899 3.713589 1.082053 0.000000 15 S 4.436099 4.955947 3.968807 4.312160 0.000000 16 O 3.867049 4.569915 4.392386 5.018595 1.413860 17 O 5.833185 6.306118 4.987040 5.076971 1.414997 18 H 2.689717 2.074087 1.082751 1.794256 4.675478 19 H 1.083541 1.796415 4.012926 5.094009 5.052949 16 17 18 19 16 O 0.000000 17 O 2.591873 0.000000 18 H 4.902404 5.778355 0.000000 19 H 4.212902 6.467566 3.712737 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.202033 0.739377 1.403206 2 6 0 -1.231209 0.912309 0.357528 3 6 0 -1.694699 -0.320452 -0.336316 4 6 0 -1.080845 -1.595129 0.088385 5 6 0 -0.229388 -1.683703 1.127531 6 6 0 0.218309 -0.475422 1.811985 7 1 0 0.109623 1.657809 1.904571 8 1 0 -1.383945 -2.473223 -0.485422 9 1 0 0.186913 -2.631743 1.462912 10 1 0 0.909206 -0.604486 2.645088 11 6 0 -2.618317 -0.298308 -1.301781 12 1 0 -3.106955 0.600143 -1.655741 13 6 0 -1.725300 2.121694 0.086898 14 1 0 -1.386551 3.034550 0.558896 15 16 0 1.722620 0.277028 -0.591690 16 8 0 1.208683 -0.852455 -1.269285 17 8 0 3.032701 0.659070 -0.217592 18 1 0 -2.487106 2.310194 -0.659071 19 1 0 -2.953294 -1.180809 -1.833799 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4338045 0.7894953 0.7485423 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6186240271 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997561 -0.065187 0.015518 0.019525 Ang= -8.00 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) = -0.755227348162E-02 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 0.9998 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 0.000992901 -0.002689089 0.006605864 2 6 -0.005898165 0.010725383 0.000644979 3 6 -0.009374770 -0.000095732 -0.000793414 4 6 0.004498428 0.000995467 0.004659540 5 6 -0.001399023 -0.001662730 -0.000645223 6 6 0.000768449 0.000980594 0.000149386 7 1 -0.001510241 0.000984231 -0.001720099 8 1 -0.001166246 0.000686203 0.000044113 9 1 0.000604567 0.000162056 0.000163076 10 1 -0.000072818 -0.000694720 -0.000494016 11 6 0.009942350 0.001694169 -0.001060800 12 1 -0.000900961 0.000190993 0.000306521 13 6 0.005190392 -0.011738786 -0.004184720 14 1 -0.000253862 0.000970136 0.001562019 15 16 -0.000761565 0.000227939 -0.007349976 16 8 0.001200453 0.000603497 -0.001909109 17 8 -0.000115554 -0.001218085 0.002475562 18 1 -0.000561645 0.000474729 0.001012828 19 1 -0.001182688 -0.000596255 0.000533469 ------------------------------------------------------------------- Cartesian Forces: Max 0.011738786 RMS 0.003530021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011192604 RMS 0.001632114 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.44D-03 DEPred=-3.36D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 4.46D-01 DXNew= 1.7607D+00 1.3392D+00 Trust test= 1.32D+00 RLast= 4.46D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.00248 0.00716 Eigenvalues --- 0.01691 0.01721 0.01894 0.02161 0.02167 Eigenvalues --- 0.02284 0.02512 0.02990 0.04002 0.04150 Eigenvalues --- 0.04644 0.06660 0.08628 0.10746 0.11362 Eigenvalues --- 0.15979 0.15999 0.16000 0.16001 0.16017 Eigenvalues --- 0.16182 0.16370 0.17501 0.19371 0.19634 Eigenvalues --- 0.22815 0.24994 0.25245 0.28672 0.33583 Eigenvalues --- 0.33711 0.33719 0.33725 0.34969 0.36798 Eigenvalues --- 0.37230 0.37230 0.37232 0.37338 0.40782 Eigenvalues --- 0.43484 0.44602 0.45584 0.46404 0.55270 Eigenvalues --- 0.77007 RFO step: Lambda=-3.32014985D-03 EMin= 2.36812416D-03 Quartic linear search produced a step of 0.31267. Iteration 1 RMS(Cart)= 0.04808072 RMS(Int)= 0.01055336 Iteration 2 RMS(Cart)= 0.01040287 RMS(Int)= 0.00400602 Iteration 3 RMS(Cart)= 0.00027570 RMS(Int)= 0.00399679 Iteration 4 RMS(Cart)= 0.00000324 RMS(Int)= 0.00399679 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00399679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79178 -0.00091 -0.00123 -0.00452 -0.00582 2.78596 R2 2.54905 -0.00062 0.00075 -0.00207 -0.00134 2.54771 R3 2.06319 -0.00010 0.00080 0.00019 0.00098 2.06417 R4 5.31066 0.00323 0.06765 0.13095 0.19839 5.50905 R5 2.81305 0.00110 -0.00277 -0.00083 -0.00378 2.80927 R6 2.52120 0.01119 -0.00908 0.02136 0.01228 2.53348 R7 2.79142 -0.00142 -0.00068 -0.00464 -0.00541 2.78601 R8 2.52523 0.00790 -0.00704 0.00732 0.00028 2.52551 R9 2.54423 0.00093 -0.00105 0.00056 -0.00051 2.54372 R10 2.06333 -0.00004 0.00036 0.00013 0.00049 2.06382 R11 5.22220 0.00361 0.07845 0.16414 0.24290 5.46511 R12 2.75722 -0.00029 0.00410 0.00170 0.00575 2.76297 R13 2.05674 -0.00017 -0.00011 -0.00074 -0.00085 2.05588 R14 2.05976 -0.00001 -0.00017 -0.00031 -0.00048 2.05929 R15 2.04516 -0.00070 0.00075 -0.00244 -0.00168 2.04348 R16 2.04760 -0.00112 0.00122 -0.00338 -0.00216 2.04544 R17 2.04478 -0.00080 0.00105 -0.00241 -0.00136 2.04342 R18 2.04610 -0.00062 0.00095 -0.00196 -0.00101 2.04509 R19 2.67181 0.00212 -0.01086 0.00013 -0.01049 2.66131 R20 2.67396 -0.00090 -0.00999 -0.00672 -0.01671 2.65724 A1 2.13768 -0.00039 -0.00146 -0.00405 -0.00543 2.13224 A2 2.01023 0.00104 -0.00694 0.00815 0.00042 2.01064 A3 1.56471 -0.00089 -0.00402 -0.01301 -0.01747 1.54724 A4 2.12877 -0.00053 0.00832 -0.00128 0.00749 2.13626 A5 1.42381 0.00088 0.01385 0.01755 0.03142 1.45523 A6 1.84302 -0.00111 -0.00955 -0.03027 -0.03980 1.80322 A7 2.03743 0.00040 0.00050 0.00248 0.00294 2.04037 A8 2.10328 -0.00140 0.00318 -0.00376 -0.00063 2.10266 A9 2.14222 0.00100 -0.00376 0.00117 -0.00263 2.13958 A10 2.03892 0.00023 0.00214 0.00479 0.00689 2.04582 A11 2.13914 0.00126 -0.00451 0.00093 -0.00361 2.13553 A12 2.10512 -0.00149 0.00240 -0.00570 -0.00334 2.10178 A13 2.14301 -0.00096 -0.00103 -0.00651 -0.00743 2.13557 A14 2.01255 0.00139 -0.00727 0.00651 -0.00103 2.01151 A15 1.54193 -0.00092 -0.01233 -0.02345 -0.03559 1.50634 A16 2.12736 -0.00042 0.00845 0.00037 0.00874 2.13609 A17 1.44337 0.00034 0.00867 0.00614 0.01431 1.45768 A18 1.75985 0.00002 -0.00051 0.00076 0.00003 1.75988 A19 2.09629 0.00071 -0.00108 0.00297 0.00178 2.09807 A20 2.13772 -0.00097 0.00599 -0.00121 0.00482 2.14254 A21 2.04814 0.00026 -0.00484 -0.00156 -0.00636 2.04178 A22 2.10368 0.00009 0.00063 0.00261 0.00313 2.10681 A23 2.13624 -0.00080 0.00557 -0.00188 0.00375 2.13998 A24 2.04316 0.00071 -0.00621 -0.00076 -0.00692 2.03623 A25 2.16775 -0.00035 0.00572 0.00187 0.00508 2.17283 A26 2.15907 -0.00054 0.00693 0.00152 0.00594 2.16501 A27 1.95624 0.00090 -0.01268 -0.00133 -0.01653 1.93971 A28 2.16556 -0.00061 0.00679 0.00497 -0.01088 2.15468 A29 2.16293 -0.00009 0.00571 0.00791 -0.00903 2.15390 A30 1.95403 0.00077 -0.01266 0.00152 -0.03518 1.91885 A31 1.79536 -0.00055 -0.01259 -0.01784 -0.03005 1.76531 A32 1.98449 -0.00278 -0.02553 -0.04626 -0.07057 1.91391 A33 2.31712 0.00247 0.04725 0.05768 0.10446 2.42158 A34 1.85501 0.00014 0.00778 0.00597 0.01400 1.86901 D1 -0.10661 0.00042 -0.00065 0.01446 0.01380 -0.09281 D2 3.01120 0.00037 -0.00733 0.00935 0.00205 3.01325 D3 -3.12797 -0.00059 -0.00043 -0.01153 -0.01206 -3.14004 D4 -0.01017 -0.00065 -0.00711 -0.01663 -0.02382 -0.03398 D5 1.28575 0.00093 0.01346 0.02742 0.04058 1.32632 D6 -1.87963 0.00088 0.00678 0.02232 0.02883 -1.85080 D7 0.11678 -0.00050 0.00258 -0.01507 -0.01260 0.10419 D8 -3.04146 -0.00064 0.00217 -0.01780 -0.01586 -3.05733 D9 3.13007 0.00069 0.00128 0.01328 0.01456 -3.13855 D10 -0.02817 0.00055 0.00087 0.01054 0.01130 -0.01688 D11 -1.35230 -0.00008 -0.00209 -0.01175 -0.01311 -1.36541 D12 1.77264 -0.00023 -0.00249 -0.01449 -0.01638 1.75626 D13 -1.03514 -0.00019 0.00379 -0.00220 0.00220 -1.03294 D14 2.64027 -0.00018 -0.02692 -0.01803 -0.04529 2.59499 D15 1.11058 -0.00052 0.00158 -0.00577 -0.00362 1.10696 D16 -1.49720 -0.00051 -0.02912 -0.02160 -0.05111 -1.54831 D17 -3.06153 -0.00086 0.01389 -0.00279 0.01097 -3.05056 D18 0.61388 -0.00085 -0.01682 -0.01862 -0.03652 0.57736 D19 0.00014 0.00001 -0.00183 -0.00160 -0.00339 -0.00325 D20 -3.13891 -0.00024 -0.00591 -0.01214 -0.01799 3.12629 D21 -3.11709 0.00010 0.00501 0.00370 0.00860 -3.10849 D22 0.02705 -0.00015 0.00092 -0.00685 -0.00600 0.02105 D23 0.05441 -0.00125 0.01783 -0.27093 -0.24979 -0.19538 D24 -3.12972 0.00087 -0.00120 0.18571 0.18108 -2.94864 D25 -3.11244 -0.00132 0.01074 -0.27633 -0.26215 2.90860 D26 -0.01338 0.00080 -0.00829 0.18031 0.16872 0.15534 D27 0.10000 -0.00048 0.00267 -0.01117 -0.00850 0.09149 D28 -3.06650 -0.00009 0.00764 0.00592 0.01335 -3.05315 D29 -1.30014 -0.00042 0.00028 -0.00399 -0.00345 -1.30359 D30 -3.04409 -0.00024 0.00661 -0.00083 0.00579 -3.03830 D31 0.07260 0.00015 0.01157 0.01625 0.02765 0.10024 D32 1.83896 -0.00018 0.00422 0.00635 0.01084 1.84980 D33 -0.00580 -0.00011 0.00361 -0.04772 -0.04406 -0.04986 D34 3.11728 0.00057 -0.00280 0.10153 0.09856 -3.06735 D35 3.13844 -0.00037 -0.00063 -0.05867 -0.05913 3.07931 D36 -0.02167 0.00032 -0.00703 0.09058 0.08349 0.06182 D37 -0.09698 0.00043 -0.00071 0.01149 0.01068 -0.08629 D38 3.09473 0.00036 -0.00212 0.00685 0.00476 3.09949 D39 3.07113 -0.00001 -0.00563 -0.00677 -0.01256 3.05857 D40 -0.02035 -0.00008 -0.00704 -0.01142 -0.01849 -0.03884 D41 1.35641 -0.00026 -0.00965 -0.01140 -0.02118 1.33523 D42 -1.73507 -0.00033 -0.01106 -0.01605 -0.02711 -1.76218 D43 1.14945 -0.00027 0.00695 0.00260 0.00951 1.15896 D44 -1.00353 0.00059 0.00673 0.00589 0.01276 -0.99077 D45 -3.11852 0.00096 -0.00311 0.00464 0.00171 -3.11681 D46 -0.01333 0.00006 -0.00191 0.00191 0.00014 -0.01319 D47 -3.13913 0.00021 -0.00163 0.00451 0.00312 -3.13601 D48 3.08068 0.00009 -0.00025 0.00632 0.00603 3.08670 D49 -0.04513 0.00024 0.00004 0.00893 0.00902 -0.03611 D50 -0.05477 0.00035 -0.00538 0.00044 -0.00428 -0.05905 D51 2.39936 -0.00254 -0.00814 -0.03805 -0.04766 2.35171 Item Value Threshold Converged? Maximum Force 0.011193 0.000450 NO RMS Force 0.001632 0.000300 NO Maximum Displacement 0.243948 0.001800 NO RMS Displacement 0.054371 0.001200 NO Predicted change in Energy=-2.161466D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.485033 -0.497484 -0.198864 2 6 0 -0.014816 -0.591748 -0.253930 3 6 0 0.744137 0.684690 -0.185501 4 6 0 -0.038278 1.929177 -0.073176 5 6 0 -1.376604 1.928242 0.071052 6 6 0 -2.121884 0.671664 0.013561 7 1 0 -2.014494 -1.451546 -0.249708 8 1 0 0.545266 2.851502 -0.112291 9 1 0 -1.956202 2.840838 0.192796 10 1 0 -3.203097 0.738440 0.131987 11 6 0 2.079772 0.724819 -0.209007 12 1 0 2.718309 -0.147530 -0.233889 13 6 0 0.587814 -1.787510 -0.319895 14 1 0 0.071929 -2.724568 -0.161574 15 16 0 -1.462034 0.406260 -2.970412 16 8 0 -0.668000 1.565224 -2.872232 17 8 0 -2.636368 -0.019026 -3.616426 18 1 0 1.653125 -1.925939 -0.188970 19 1 0 2.660925 1.630776 -0.094588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474264 0.000000 3 C 2.523274 1.486602 0.000000 4 C 2.827999 2.527505 1.474292 0.000000 5 C 2.443105 2.882782 2.471798 1.346076 0.000000 6 C 1.348188 2.471335 2.872955 2.435215 1.462099 7 H 1.092314 2.176691 3.489653 3.919934 3.454383 8 H 3.917309 3.491378 2.177150 1.092125 2.140002 9 H 3.394081 3.968776 3.476192 2.140164 1.087927 10 H 2.142129 3.476128 3.960347 3.387629 2.180693 11 C 3.768549 2.474402 1.336444 2.440299 3.670586 12 H 4.218030 2.769062 2.142962 3.455041 4.601101 13 C 2.444486 1.340657 2.480781 3.777118 4.221208 14 H 2.717614 2.136581 3.474979 4.655889 4.878628 15 S 2.915264 3.235697 3.563768 3.569360 3.402092 16 O 3.474076 3.454661 3.160379 2.892010 3.049069 17 O 3.637888 4.301968 4.867677 4.806266 4.356186 18 H 3.447987 2.136893 2.764354 4.211433 4.909336 19 H 4.661473 3.482038 2.139491 2.715732 4.051860 6 7 8 9 10 6 C 0.000000 7 H 2.142164 0.000000 8 H 3.446914 5.008740 0.000000 9 H 2.182862 4.315526 2.520026 0.000000 10 H 1.089728 2.520814 4.309864 2.445102 0.000000 11 C 4.207882 4.636943 2.624280 4.574721 5.293881 12 H 4.915259 4.909189 3.705549 5.564481 5.998488 13 C 3.674397 2.624844 4.643850 5.306267 4.577732 14 H 4.046959 2.445714 5.596341 5.934023 4.775395 15 S 3.067561 3.340492 4.263486 4.022096 3.573027 16 O 3.352615 4.218007 3.277773 3.561046 4.016917 17 O 3.730758 3.711284 5.535493 4.811613 3.865946 18 H 4.586856 3.698671 4.904811 5.991256 5.548407 19 H 4.879227 5.602171 2.442642 4.781705 5.935854 11 12 13 14 15 11 C 0.000000 12 H 1.081361 0.000000 13 C 2.924043 2.689970 0.000000 14 H 3.991485 3.694547 1.081333 0.000000 15 S 4.502357 5.026978 4.004965 4.477130 0.000000 16 O 3.917818 4.621847 4.396853 5.128106 1.408306 17 O 5.865644 6.334875 4.938624 5.156630 1.406152 18 H 2.684948 2.073493 1.082216 1.771649 4.783282 19 H 1.082400 1.784676 4.004151 5.067189 5.173837 16 17 18 19 16 O 0.000000 17 O 2.634037 0.000000 18 H 4.977523 5.812359 0.000000 19 H 4.336051 6.571644 3.697944 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.235060 0.623996 1.462673 2 6 0 -1.204541 0.910140 0.389508 3 6 0 -1.705805 -0.251250 -0.391449 4 6 0 -1.187476 -1.582631 -0.027724 5 6 0 -0.378057 -1.776276 1.030229 6 6 0 0.106943 -0.634576 1.804200 7 1 0 0.113548 1.496741 2.019393 8 1 0 -1.509198 -2.400795 -0.675673 9 1 0 -0.022641 -2.760718 1.327109 10 1 0 0.763026 -0.857165 2.645340 11 6 0 -2.599234 -0.118798 -1.376499 12 1 0 -3.063344 0.815619 -1.660765 13 6 0 -1.631216 2.162851 0.174968 14 1 0 -1.443310 2.981445 0.856052 15 16 0 1.815094 0.266982 -0.578938 16 8 0 1.262011 -0.781163 -1.339739 17 8 0 3.065597 0.655681 -0.066670 18 1 0 -2.461786 2.406423 -0.474660 19 1 0 -3.031992 -0.950151 -1.917943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4036568 0.7659895 0.7304819 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 334.7938367005 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999119 -0.037245 0.012895 0.014401 Ang= -4.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.572811972273E-02 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 0.9998 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 0.000202731 -0.002060979 0.003837760 2 6 -0.002111170 0.003500910 -0.004139331 3 6 -0.006823402 -0.000469656 -0.003947719 4 6 0.002498878 0.001216250 0.002162520 5 6 -0.001992610 -0.002808105 -0.000823562 6 6 0.001172504 0.002163249 -0.000011722 7 1 -0.001681294 0.001668166 -0.001181124 8 1 -0.001794772 0.000703981 0.000787218 9 1 0.000871486 0.000478404 0.000015475 10 1 -0.000045618 -0.001135851 -0.000395839 11 6 0.011110736 0.000917506 0.008834741 12 1 -0.001170414 -0.000685651 -0.003292830 13 6 0.002217714 -0.005057511 0.025733358 14 1 -0.002195110 -0.000403978 -0.010218191 15 16 0.003200099 -0.000816468 -0.001796021 16 8 -0.001409342 0.000337567 -0.002964687 17 8 -0.001722434 0.000466855 0.000054717 18 1 0.001215690 0.001149605 -0.009298321 19 1 -0.001543673 0.000835708 -0.003356440 ------------------------------------------------------------------- Cartesian Forces: Max 0.025733358 RMS 0.004792049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009209210 RMS 0.002115472 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 DE= 1.82D-03 DEPred=-2.16D-03 R=-8.44D-01 Trust test=-8.44D-01 RLast= 5.95D-01 DXMaxT set to 6.70D-01 ITU= -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.67113. Iteration 1 RMS(Cart)= 0.03654768 RMS(Int)= 0.00237364 Iteration 2 RMS(Cart)= 0.00239637 RMS(Int)= 0.00086120 Iteration 3 RMS(Cart)= 0.00000490 RMS(Int)= 0.00086119 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78596 0.00057 0.00391 0.00000 0.00391 2.78987 R2 2.54771 -0.00095 0.00090 0.00000 0.00092 2.54863 R3 2.06417 -0.00059 -0.00066 0.00000 -0.00066 2.06351 R4 5.50905 0.00186 -0.13315 0.00000 -0.13312 5.37593 R5 2.80927 0.00209 0.00254 0.00000 0.00258 2.81185 R6 2.53348 0.00410 -0.00824 0.00000 -0.00824 2.52523 R7 2.78601 0.00091 0.00363 0.00000 0.00366 2.78967 R8 2.52551 0.00839 -0.00019 0.00000 -0.00019 2.52532 R9 2.54372 0.00048 0.00034 0.00000 0.00033 2.54404 R10 2.06382 -0.00039 -0.00033 0.00000 -0.00033 2.06349 R11 5.46511 0.00281 -0.16302 0.00000 -0.16307 5.30204 R12 2.76297 -0.00177 -0.00386 0.00000 -0.00385 2.75911 R13 2.05588 -0.00006 0.00057 0.00000 0.00057 2.05646 R14 2.05929 -0.00007 0.00032 0.00000 0.00032 2.05961 R15 2.04348 -0.00006 0.00113 0.00000 0.00113 2.04461 R16 2.04544 -0.00048 0.00145 0.00000 0.00145 2.04689 R17 2.04342 -0.00010 0.00091 0.00000 0.00091 2.04434 R18 2.04509 -0.00008 0.00068 0.00000 0.00068 2.04577 R19 2.66131 -0.00020 0.00704 0.00000 0.00700 2.66832 R20 2.65724 0.00127 0.01122 0.00000 0.01122 2.66846 A1 2.13224 0.00012 0.00365 0.00000 0.00363 2.13588 A2 2.01064 0.00105 -0.00028 0.00000 -0.00012 2.01052 A3 1.54724 -0.00041 0.01173 0.00000 0.01179 1.55903 A4 2.13626 -0.00109 -0.00502 0.00000 -0.00510 2.13115 A5 1.45523 0.00028 -0.02109 0.00000 -0.02108 1.43414 A6 1.80322 -0.00070 0.02671 0.00000 0.02668 1.82990 A7 2.04037 0.00006 -0.00198 0.00000 -0.00199 2.03838 A8 2.10266 -0.00147 0.00042 0.00000 0.00043 2.10309 A9 2.13958 0.00145 0.00177 0.00000 0.00178 2.14136 A10 2.04582 -0.00103 -0.00463 0.00000 -0.00460 2.04121 A11 2.13553 0.00188 0.00242 0.00000 0.00242 2.13795 A12 2.10178 -0.00085 0.00224 0.00000 0.00224 2.10402 A13 2.13557 -0.00020 0.00499 0.00000 0.00497 2.14055 A14 2.01151 0.00136 0.00069 0.00000 0.00073 2.01225 A15 1.50634 -0.00004 0.02388 0.00000 0.02385 1.53019 A16 2.13609 -0.00116 -0.00586 0.00000 -0.00584 2.13025 A17 1.45768 0.00001 -0.00961 0.00000 -0.00953 1.44815 A18 1.75988 -0.00004 -0.00002 0.00000 -0.00002 1.75986 A19 2.09807 0.00084 -0.00120 0.00000 -0.00119 2.09688 A20 2.14254 -0.00145 -0.00323 0.00000 -0.00323 2.13931 A21 2.04178 0.00061 0.00427 0.00000 0.00427 2.04605 A22 2.10681 0.00024 -0.00210 0.00000 -0.00206 2.10475 A23 2.13998 -0.00132 -0.00251 0.00000 -0.00253 2.13745 A24 2.03623 0.00108 0.00465 0.00000 0.00463 2.04086 A25 2.17283 -0.00068 -0.00341 0.00000 -0.00286 2.16996 A26 2.16501 -0.00089 -0.00399 0.00000 -0.00344 2.16157 A27 1.93971 0.00206 0.01110 0.00000 0.01164 1.95135 A28 2.15468 0.00144 0.00730 0.00000 0.01234 2.16702 A29 2.15390 0.00166 0.00606 0.00000 0.01110 2.16500 A30 1.91885 0.00171 0.02361 0.00000 0.02867 1.94752 A31 1.76531 0.00053 0.02017 0.00000 0.02009 1.78540 A32 1.91391 -0.00052 0.04736 0.00000 0.04709 1.96100 A33 2.42158 -0.00105 -0.07011 0.00000 -0.06995 2.35163 A34 1.86901 -0.00062 -0.00940 0.00000 -0.00943 1.85958 D1 -0.09281 0.00000 -0.00926 0.00000 -0.00926 -0.10207 D2 3.01325 0.00104 -0.00138 0.00000 -0.00139 3.01186 D3 -3.14004 -0.00083 0.00810 0.00000 0.00812 -3.13192 D4 -0.03398 0.00021 0.01598 0.00000 0.01599 -0.01799 D5 1.32632 0.00005 -0.02723 0.00000 -0.02718 1.29914 D6 -1.85080 0.00109 -0.01935 0.00000 -0.01931 -1.87011 D7 0.10419 -0.00020 0.00845 0.00000 0.00847 0.11265 D8 -3.05733 -0.00039 0.01065 0.00000 0.01068 -3.04665 D9 -3.13855 0.00081 -0.00977 0.00000 -0.00979 3.13484 D10 -0.01688 0.00062 -0.00758 0.00000 -0.00758 -0.02445 D11 -1.36541 0.00014 0.00880 0.00000 0.00869 -1.35672 D12 1.75626 -0.00005 0.01099 0.00000 0.01090 1.76717 D13 -1.03294 -0.00094 -0.00148 0.00000 -0.00160 -1.03454 D14 2.59499 0.00063 0.03039 0.00000 0.03051 2.62549 D15 1.10696 -0.00079 0.00243 0.00000 0.00233 1.10929 D16 -1.54831 0.00078 0.03430 0.00000 0.03444 -1.51387 D17 -3.05056 -0.00186 -0.00736 0.00000 -0.00736 -3.05793 D18 0.57736 -0.00028 0.02451 0.00000 0.02474 0.60210 D19 -0.00325 0.00027 0.00227 0.00000 0.00227 -0.00098 D20 3.12629 0.00038 0.01207 0.00000 0.01207 3.13836 D21 -3.10849 -0.00073 -0.00577 0.00000 -0.00576 -3.11425 D22 0.02105 -0.00062 0.00403 0.00000 0.00404 0.02509 D23 -0.19538 0.00814 0.16764 0.00000 0.16747 -0.02791 D24 -2.94864 -0.00836 -0.12152 0.00000 -0.12133 -3.06997 D25 2.90860 0.00921 0.17593 0.00000 0.17574 3.08434 D26 0.15534 -0.00729 -0.11323 0.00000 -0.11306 0.04228 D27 0.09149 -0.00040 0.00571 0.00000 0.00571 0.09720 D28 -3.05315 -0.00039 -0.00896 0.00000 -0.00894 -3.06209 D29 -1.30359 -0.00042 0.00232 0.00000 0.00228 -1.30131 D30 -3.03830 -0.00053 -0.00389 0.00000 -0.00389 -3.04219 D31 0.10024 -0.00051 -0.01855 0.00000 -0.01854 0.08171 D32 1.84980 -0.00055 -0.00728 0.00000 -0.00731 1.84249 D33 -0.04986 0.00263 0.02957 0.00000 0.02957 -0.02028 D34 -3.06735 -0.00290 -0.06615 0.00000 -0.06613 -3.13348 D35 3.07931 0.00274 0.03968 0.00000 0.03967 3.11898 D36 0.06182 -0.00280 -0.05603 0.00000 -0.05604 0.00578 D37 -0.08629 0.00011 -0.00717 0.00000 -0.00715 -0.09344 D38 3.09949 0.00010 -0.00319 0.00000 -0.00320 3.09629 D39 3.05857 0.00009 0.00843 0.00000 0.00846 3.06703 D40 -0.03884 0.00008 0.01241 0.00000 0.01241 -0.02643 D41 1.33523 0.00011 0.01422 0.00000 0.01424 1.34947 D42 -1.76218 0.00010 0.01819 0.00000 0.01819 -1.74399 D43 1.15896 0.00013 -0.00638 0.00000 -0.00636 1.15259 D44 -0.99077 0.00032 -0.00856 0.00000 -0.00856 -0.99932 D45 -3.11681 0.00150 -0.00115 0.00000 -0.00116 -3.11797 D46 -0.01319 0.00015 -0.00009 0.00000 -0.00011 -0.01331 D47 -3.13601 0.00036 -0.00210 0.00000 -0.00214 -3.13814 D48 3.08670 0.00011 -0.00405 0.00000 -0.00404 3.08267 D49 -0.03611 0.00031 -0.00605 0.00000 -0.00606 -0.04217 D50 -0.05905 0.00061 0.00287 0.00000 0.00278 -0.05627 D51 2.35171 -0.00115 0.03198 0.00000 0.03239 2.38409 Item Value Threshold Converged? Maximum Force 0.009209 0.000450 NO RMS Force 0.002115 0.000300 NO Maximum Displacement 0.163512 0.001800 NO RMS Displacement 0.036542 0.001200 NO Predicted change in Energy=-5.504242D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.484249 -0.501291 -0.190400 2 6 0 -0.011462 -0.598568 -0.221946 3 6 0 0.746439 0.680880 -0.170543 4 6 0 -0.044911 1.924746 -0.094267 5 6 0 -1.384544 1.926150 0.039031 6 6 0 -2.126833 0.669561 -0.003009 7 1 0 -2.013877 -1.455762 -0.219821 8 1 0 0.534276 2.849486 -0.136174 9 1 0 -1.962658 2.842957 0.136478 10 1 0 -3.209382 0.731766 0.106956 11 6 0 2.081915 0.725459 -0.188742 12 1 0 2.721135 -0.146803 -0.223290 13 6 0 0.588690 -1.791855 -0.261598 14 1 0 0.062713 -2.737102 -0.248101 15 16 0 -1.449226 0.396351 -2.889662 16 8 0 -0.660243 1.564509 -2.807872 17 8 0 -2.620284 0.034996 -3.591117 18 1 0 1.661373 -1.932386 -0.221973 19 1 0 2.655597 1.643187 -0.145021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476333 0.000000 3 C 2.524657 1.487966 0.000000 4 C 2.822515 2.526764 1.476231 0.000000 5 C 2.440297 2.885770 2.477037 1.346249 0.000000 6 C 1.348675 2.476061 2.878174 2.432738 1.460060 7 H 1.091965 2.178177 3.490990 3.914132 3.449695 8 H 3.912172 3.492028 2.179231 1.091951 2.136614 9 H 3.394071 3.972370 3.479662 2.138716 1.088230 10 H 2.141246 3.479175 3.965869 3.387856 2.182018 11 C 3.771266 2.477171 1.336344 2.443483 3.675579 12 H 4.220426 2.769689 2.141790 3.458175 4.606793 13 C 2.442888 1.336296 2.479434 3.773933 4.219904 14 H 2.719425 2.139980 3.486559 4.665627 4.891106 15 S 2.844820 3.189630 3.506496 3.481713 3.304801 16 O 3.434774 3.433196 3.116899 2.805719 2.959773 17 O 3.625335 4.307978 4.842760 4.736208 4.275686 18 H 3.456005 2.139497 2.769279 4.219619 4.922808 19 H 4.662528 3.484908 2.138123 2.715621 4.054218 6 7 8 9 10 6 C 0.000000 7 H 2.139338 0.000000 8 H 3.442572 5.003523 0.000000 9 H 2.184046 4.313763 2.511785 0.000000 10 H 1.089897 2.514219 4.307996 2.452003 0.000000 11 C 4.213215 4.640496 2.628581 4.576913 5.299557 12 H 4.921154 4.912609 3.710483 5.568304 6.004330 13 C 3.674166 2.624511 4.643354 5.305593 4.574915 14 H 4.057035 2.440258 5.607572 5.948704 4.781811 15 S 2.977677 3.298061 4.187344 3.925177 3.491471 16 O 3.289236 4.201473 3.196250 3.464088 3.960782 17 O 3.677049 3.735737 5.459784 4.712969 3.808973 18 H 4.600932 3.706027 4.913655 6.005496 5.561489 19 H 4.882596 5.604736 2.440335 4.779850 5.940720 11 12 13 14 15 11 C 0.000000 12 H 1.081959 0.000000 13 C 2.927780 2.693508 0.000000 14 H 4.008744 3.711802 1.081816 0.000000 15 S 4.457830 4.979605 3.980963 4.368333 0.000000 16 O 3.883720 4.587196 4.394147 5.057564 1.412012 17 O 5.844962 6.317125 4.971982 5.104778 1.412088 18 H 2.691115 2.076392 1.082575 1.789962 4.713322 19 H 1.083165 1.792898 4.010637 5.091228 5.092861 16 17 18 19 16 O 0.000000 17 O 2.606654 0.000000 18 H 4.930015 5.792609 0.000000 19 H 4.253441 6.503598 3.712024 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.212378 0.702876 1.423366 2 6 0 -1.222551 0.912120 0.367275 3 6 0 -1.698732 -0.298683 -0.354701 4 6 0 -1.115898 -1.592613 0.051881 5 6 0 -0.277776 -1.714790 1.098308 6 6 0 0.182424 -0.526877 1.811648 7 1 0 0.111563 1.607279 1.942504 8 1 0 -1.425485 -2.452227 -0.546097 9 1 0 0.118774 -2.675001 1.422329 10 1 0 0.862324 -0.686028 2.648476 11 6 0 -2.612970 -0.241243 -1.327678 12 1 0 -3.093922 0.669162 -1.660068 13 6 0 -1.694846 2.136139 0.113502 14 1 0 -1.403457 3.024575 0.657653 15 16 0 1.752853 0.273620 -0.588252 16 8 0 1.225623 -0.830551 -1.292961 17 8 0 3.044550 0.659903 -0.168373 18 1 0 -2.480113 2.346597 -0.601363 19 1 0 -2.980353 -1.108667 -1.862329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4232731 0.7816235 0.7425223 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9905056005 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 -0.011898 0.004253 0.004679 Ang= -1.54 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999594 0.025356 -0.008649 -0.009718 Ang= 3.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.814501195777E-02 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9998 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 0.000726669 -0.002464396 0.005675405 2 6 -0.004343065 0.007895494 -0.000911825 3 6 -0.008458832 -0.000289913 -0.001836060 4 6 0.003831706 0.001030831 0.003823212 5 6 -0.001554168 -0.002036234 -0.000742738 6 6 0.000932128 0.001295559 0.000027732 7 1 -0.001552867 0.001224268 -0.001551976 8 1 -0.001377913 0.000684961 0.000286632 9 1 0.000693604 0.000260031 0.000111088 10 1 -0.000054119 -0.000840300 -0.000467823 11 6 0.010368409 0.001540020 0.002225635 12 1 -0.001050932 -0.000081575 -0.000872606 13 6 0.004067656 -0.009920159 0.005720954 14 1 -0.000653081 0.001180918 -0.002368600 15 16 0.000501236 -0.000236892 -0.005251274 16 8 0.000236163 0.000500861 -0.002331923 17 8 -0.000525180 -0.000506706 0.001630742 18 1 -0.000425682 0.000988734 -0.002395151 19 1 -0.001361733 -0.000225501 -0.000771425 ------------------------------------------------------------------- Cartesian Forces: Max 0.010368409 RMS 0.003146050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008235009 RMS 0.001435503 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 8 ITU= 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00242 0.00707 0.01047 Eigenvalues --- 0.01707 0.01728 0.02157 0.02166 0.02252 Eigenvalues --- 0.02361 0.02923 0.03903 0.03992 0.04226 Eigenvalues --- 0.04650 0.06665 0.08318 0.10541 0.11241 Eigenvalues --- 0.15481 0.15984 0.16000 0.16000 0.16012 Eigenvalues --- 0.16032 0.16315 0.17364 0.19274 0.19648 Eigenvalues --- 0.22825 0.24779 0.24992 0.28821 0.33227 Eigenvalues --- 0.33710 0.33718 0.33726 0.33945 0.36690 Eigenvalues --- 0.37227 0.37230 0.37230 0.37317 0.40785 Eigenvalues --- 0.43351 0.44595 0.45451 0.46369 0.52342 Eigenvalues --- 0.67423 RFO step: Lambda=-3.79518266D-03 EMin= 2.33543000D-03 Quartic linear search produced a step of 0.00149. Iteration 1 RMS(Cart)= 0.04651122 RMS(Int)= 0.00889404 Iteration 2 RMS(Cart)= 0.00892245 RMS(Int)= 0.00076000 Iteration 3 RMS(Cart)= 0.00001874 RMS(Int)= 0.00075983 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00075983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78987 -0.00046 0.00000 -0.00910 -0.00902 2.78085 R2 2.54863 -0.00081 0.00000 -0.00621 -0.00644 2.54218 R3 2.06351 -0.00028 0.00000 -0.00064 -0.00064 2.06287 R4 5.37593 0.00266 0.00010 0.22991 0.22987 5.60580 R5 2.81185 0.00137 0.00000 -0.00035 -0.00076 2.81109 R6 2.52523 0.00824 0.00001 0.04877 0.04878 2.57401 R7 2.78967 -0.00066 0.00000 -0.00958 -0.01003 2.77964 R8 2.52532 0.00798 0.00000 0.02450 0.02450 2.54983 R9 2.54404 0.00074 0.00000 0.00210 0.00243 2.54647 R10 2.06349 -0.00016 0.00000 -0.00023 -0.00023 2.06326 R11 5.30204 0.00332 0.00012 0.28661 0.28702 5.58906 R12 2.75911 -0.00077 0.00000 -0.00052 -0.00043 2.75868 R13 2.05646 -0.00014 0.00000 -0.00146 -0.00146 2.05499 R14 2.05961 -0.00004 0.00000 -0.00069 -0.00069 2.05891 R15 2.04461 -0.00053 0.00000 -0.00561 -0.00561 2.03899 R16 2.04689 -0.00094 0.00000 -0.00802 -0.00802 2.03886 R17 2.04434 -0.00074 0.00000 -0.00605 -0.00605 2.03829 R18 2.04577 -0.00064 0.00000 -0.00516 -0.00516 2.04061 R19 2.66832 0.00126 -0.00001 0.00930 0.00958 2.67790 R20 2.66846 -0.00024 -0.00001 -0.00301 -0.00302 2.66544 A1 2.13588 -0.00024 0.00000 -0.00751 -0.00759 2.12828 A2 2.01052 0.00105 0.00000 0.02235 0.02081 2.03133 A3 1.55903 -0.00073 -0.00001 -0.02410 -0.02434 1.53470 A4 2.13115 -0.00070 0.00000 -0.00929 -0.00902 2.12214 A5 1.43414 0.00063 0.00002 0.02862 0.02838 1.46252 A6 1.82990 -0.00095 -0.00002 -0.05825 -0.05756 1.77234 A7 2.03838 0.00032 0.00000 0.00547 0.00573 2.04411 A8 2.10309 -0.00141 0.00000 -0.01068 -0.01083 2.09226 A9 2.14136 0.00110 0.00000 0.00540 0.00526 2.14663 A10 2.04121 -0.00019 0.00000 0.00760 0.00728 2.04849 A11 2.13795 0.00146 0.00000 0.00596 0.00607 2.14402 A12 2.10402 -0.00126 0.00000 -0.01359 -0.01347 2.09054 A13 2.14055 -0.00073 0.00000 -0.01296 -0.01298 2.12756 A14 2.01225 0.00138 0.00000 0.02015 0.01993 2.03218 A15 1.53019 -0.00060 -0.00002 -0.04029 -0.04024 1.48995 A16 2.13025 -0.00065 0.00000 -0.00669 -0.00689 2.12336 A17 1.44815 0.00019 0.00001 0.00744 0.00693 1.45508 A18 1.75986 -0.00001 0.00000 0.00230 0.00279 1.76265 A19 2.09688 0.00075 0.00000 0.00747 0.00755 2.10442 A20 2.13931 -0.00112 0.00000 -0.00773 -0.00778 2.13153 A21 2.04605 0.00037 0.00000 0.00055 0.00050 2.04655 A22 2.10475 0.00015 0.00000 0.00454 0.00402 2.10877 A23 2.13745 -0.00098 0.00000 -0.00863 -0.00837 2.12908 A24 2.04086 0.00083 0.00000 0.00400 0.00425 2.04511 A25 2.16996 -0.00053 0.00000 -0.00197 -0.00247 2.16750 A26 2.16157 -0.00074 0.00000 -0.00371 -0.00421 2.15736 A27 1.95135 0.00131 -0.00001 0.00702 0.00651 1.95786 A28 2.16702 -0.00079 0.00000 -0.00300 -0.00453 2.16248 A29 2.16500 -0.00026 0.00000 0.00451 0.00297 2.16797 A30 1.94752 0.00134 -0.00001 0.00671 0.00516 1.95267 A31 1.78540 -0.00011 -0.00001 -0.02944 -0.02880 1.75661 A32 1.96100 -0.00192 -0.00003 -0.08152 -0.07922 1.88178 A33 2.35163 0.00115 0.00005 0.08607 0.08304 2.43467 A34 1.85958 -0.00017 0.00001 0.00787 0.00791 1.86749 D1 -0.10207 0.00031 0.00001 0.02568 0.02569 -0.07638 D2 3.01186 0.00061 0.00000 0.03319 0.03336 3.04522 D3 -3.13192 -0.00068 -0.00001 -0.02865 -0.02939 3.12187 D4 -0.01799 -0.00037 -0.00001 -0.02113 -0.02172 -0.03971 D5 1.29914 0.00061 0.00002 0.04509 0.04476 1.34390 D6 -1.87011 0.00092 0.00001 0.05260 0.05243 -1.81768 D7 0.11265 -0.00042 -0.00001 -0.03076 -0.03079 0.08186 D8 -3.04665 -0.00058 -0.00001 -0.03649 -0.03655 -3.08320 D9 3.13484 0.00074 0.00001 0.02928 0.02902 -3.11932 D10 -0.02445 0.00058 0.00001 0.02355 0.02326 -0.00119 D11 -1.35672 -0.00001 -0.00001 -0.02197 -0.02144 -1.37816 D12 1.76717 -0.00016 -0.00001 -0.02770 -0.02720 1.73997 D13 -1.03454 -0.00041 0.00000 -0.00932 -0.00807 -1.04261 D14 2.62549 0.00013 -0.00002 -0.01554 -0.01720 2.60829 D15 1.10929 -0.00060 0.00000 -0.01576 -0.01488 1.09441 D16 -1.51387 -0.00005 -0.00002 -0.02198 -0.02401 -1.53788 D17 -3.05793 -0.00119 0.00001 -0.01888 -0.01836 -3.07628 D18 0.60210 -0.00064 -0.00002 -0.02510 -0.02749 0.57462 D19 -0.00098 0.00009 0.00000 0.00248 0.00251 0.00153 D20 3.13836 -0.00004 -0.00001 -0.01262 -0.01256 3.12580 D21 -3.11425 -0.00018 0.00000 -0.00494 -0.00514 -3.11939 D22 0.02509 -0.00031 0.00000 -0.02003 -0.02021 0.00487 D23 -0.02791 0.00183 -0.00012 0.01506 0.01484 -0.01307 D24 -3.06997 -0.00216 0.00009 -0.09708 -0.09708 3.11614 D25 3.08434 0.00214 -0.00013 0.02301 0.02297 3.10731 D26 0.04228 -0.00185 0.00008 -0.08913 -0.08895 -0.04667 D27 0.09720 -0.00047 0.00000 -0.02732 -0.02722 0.06998 D28 -3.06209 -0.00020 0.00001 0.00380 0.00421 -3.05788 D29 -1.30131 -0.00042 0.00000 -0.01172 -0.01152 -1.31283 D30 -3.04219 -0.00035 0.00000 -0.01256 -0.01265 -3.05484 D31 0.08171 -0.00007 0.00001 0.01856 0.01878 0.10049 D32 1.84249 -0.00029 0.00001 0.00304 0.00304 1.84553 D33 -0.02028 0.00080 -0.00002 0.06181 0.06168 0.04139 D34 -3.13348 -0.00058 0.00005 -0.00190 -0.00195 -3.13543 D35 3.11898 0.00067 -0.00003 0.04621 0.04628 -3.11793 D36 0.00578 -0.00072 0.00004 -0.01750 -0.01735 -0.01156 D37 -0.09344 0.00033 0.00001 0.02404 0.02394 -0.06951 D38 3.09629 0.00028 0.00000 0.01653 0.01651 3.11280 D39 3.06703 0.00002 -0.00001 -0.00942 -0.00939 3.05764 D40 -0.02643 -0.00003 -0.00001 -0.01694 -0.01681 -0.04324 D41 1.34947 -0.00011 -0.00001 -0.01692 -0.01709 1.33238 D42 -1.74399 -0.00016 -0.00001 -0.02444 -0.02452 -1.76850 D43 1.15259 -0.00016 0.00000 -0.00194 -0.00199 1.15061 D44 -0.99932 0.00050 0.00001 0.00518 0.00493 -0.99439 D45 -3.11797 0.00114 0.00000 0.01095 0.01096 -3.10701 D46 -0.01331 0.00010 0.00000 0.00560 0.00565 -0.00766 D47 -3.13814 0.00026 0.00000 0.01115 0.01127 -3.12688 D48 3.08267 0.00011 0.00000 0.01248 0.01248 3.09515 D49 -0.04217 0.00027 0.00000 0.01804 0.01810 -0.02407 D50 -0.05627 0.00045 0.00000 0.00755 0.00747 -0.04880 D51 2.38409 -0.00199 -0.00002 -0.08356 -0.08747 2.29663 Item Value Threshold Converged? Maximum Force 0.008235 0.000450 NO RMS Force 0.001436 0.000300 NO Maximum Displacement 0.243189 0.001800 NO RMS Displacement 0.052206 0.001200 NO Predicted change in Energy=-2.329626D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.491456 -0.485906 -0.151170 2 6 0 -0.023707 -0.580130 -0.199450 3 6 0 0.739915 0.695178 -0.141809 4 6 0 -0.033282 1.942303 -0.039539 5 6 0 -1.375407 1.940201 0.081055 6 6 0 -2.123786 0.687926 0.027758 7 1 0 -2.040357 -1.427431 -0.213482 8 1 0 0.537017 2.872479 -0.079852 9 1 0 -1.948301 2.858838 0.183317 10 1 0 -3.207765 0.751830 0.117091 11 6 0 2.088283 0.742217 -0.159866 12 1 0 2.723988 -0.124554 -0.253685 13 6 0 0.575907 -1.801158 -0.269405 14 1 0 0.037776 -2.735869 -0.281158 15 16 0 -1.423935 0.351522 -2.996175 16 8 0 -0.632976 1.523808 -2.905312 17 8 0 -2.615550 -0.093694 -3.605538 18 1 0 1.643586 -1.950698 -0.330725 19 1 0 2.654516 1.659420 -0.113123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471562 0.000000 3 C 2.524691 1.487566 0.000000 4 C 2.834596 2.527514 1.470922 0.000000 5 C 2.439958 2.873647 2.464617 1.347533 0.000000 6 C 1.345266 2.463721 2.868725 2.438892 1.459830 7 H 1.091625 2.187463 3.498645 3.926030 3.445266 8 H 3.924097 3.499889 2.187612 1.091831 2.133635 9 H 3.392330 3.959428 3.466069 2.134713 1.087455 10 H 2.132996 3.465911 3.956566 3.393980 2.184276 11 C 3.784560 2.492122 1.349310 2.440435 3.672922 12 H 4.232144 2.785734 2.149656 3.452577 4.602206 13 C 2.453132 1.362108 2.504970 3.799664 4.234172 14 H 2.723560 2.158163 3.504926 4.684946 4.898359 15 S 2.966462 3.263478 3.598298 3.634033 3.463467 16 O 3.515855 3.481301 3.195059 2.957605 3.105313 17 O 3.653776 4.307634 4.886602 4.850747 4.389266 18 H 3.465017 2.162303 2.802316 4.248780 4.941961 19 H 4.668293 3.492265 2.143895 2.703645 4.044357 6 7 8 9 10 6 C 0.000000 7 H 2.130703 0.000000 8 H 3.444376 5.014972 0.000000 9 H 2.183541 4.305581 2.499250 0.000000 10 H 1.089529 2.494253 4.308054 2.455630 0.000000 11 C 4.216595 4.664324 2.636446 4.570763 5.303293 12 H 4.923438 4.939441 3.714198 5.560744 6.007596 13 C 3.684045 2.643414 4.677641 5.319036 4.580753 14 H 4.060807 2.456670 5.634123 5.954913 4.780814 15 S 3.122040 3.359767 4.324985 4.082985 3.610363 16 O 3.394718 4.235148 3.342307 3.612757 4.044800 17 O 3.748814 3.689952 5.582771 4.849546 3.863107 18 H 4.613452 3.722766 4.954843 6.024743 5.571337 19 H 4.878096 5.619658 2.440578 4.765753 5.936586 11 12 13 14 15 11 C 0.000000 12 H 1.078988 0.000000 13 C 2.961087 2.724976 0.000000 14 H 4.039353 3.746392 1.078615 0.000000 15 S 4.531332 4.995314 4.008575 4.363474 0.000000 16 O 3.943807 4.584477 4.411893 5.047866 1.417084 17 O 5.890455 6.304485 4.922461 5.007269 1.410492 18 H 2.734728 2.123206 1.079843 1.788177 4.670602 19 H 1.078919 1.790852 4.039881 5.118021 5.162979 16 17 18 19 16 O 0.000000 17 O 2.652778 0.000000 18 H 4.887067 5.684462 0.000000 19 H 4.315358 6.560791 3.755301 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.248523 0.532156 1.514628 2 6 0 -1.195662 0.898741 0.449715 3 6 0 -1.722455 -0.204007 -0.398393 4 6 0 -1.255772 -1.567086 -0.102024 5 6 0 -0.448368 -1.831678 0.943890 6 6 0 0.065486 -0.749212 1.777751 7 1 0 0.145152 1.352740 2.117378 8 1 0 -1.587684 -2.353317 -0.783029 9 1 0 -0.122387 -2.841458 1.181882 10 1 0 0.724952 -1.024671 2.600127 11 6 0 -2.609335 -0.001138 -1.394849 12 1 0 -2.982500 0.968400 -1.686326 13 6 0 -1.569803 2.198978 0.292426 14 1 0 -1.220776 3.005329 0.918037 15 16 0 1.838971 0.277525 -0.577603 16 8 0 1.267064 -0.727181 -1.397124 17 8 0 3.079285 0.606608 0.007900 18 1 0 -2.240979 2.548774 -0.477786 19 1 0 -3.003524 -0.792148 -2.013707 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3799285 0.7575646 0.7239643 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7592258575 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998337 -0.052140 0.012084 0.021432 Ang= -6.61 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) = -0.951003930135E-02 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001896496 -0.004064688 0.002759603 2 6 0.011792300 -0.019575759 -0.001107149 3 6 0.008923680 -0.003215832 0.000207571 4 6 -0.001360534 0.000938856 0.001459305 5 6 -0.001014194 -0.000865551 -0.000397300 6 6 -0.001286441 0.004784159 0.000367908 7 1 0.000025150 0.000255662 -0.000171349 8 1 -0.000394006 -0.000302163 0.001081222 9 1 -0.000081618 0.000512505 0.000151170 10 1 -0.000375020 0.000073296 -0.000039129 11 6 -0.006389873 -0.001114701 -0.002457520 12 1 -0.000790433 -0.001004932 0.001102977 13 6 -0.008358649 0.019017151 -0.000750548 14 1 -0.001471664 0.001372799 -0.000059331 15 16 0.004577102 0.004813814 -0.002166156 16 8 -0.007382911 -0.007634005 -0.003795967 17 8 0.002885909 0.002883150 0.002049692 18 1 -0.000538061 0.002131367 0.001307324 19 1 -0.000657234 0.000994874 0.000457677 ------------------------------------------------------------------- Cartesian Forces: Max 0.019575759 RMS 0.004896824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024778478 RMS 0.002887303 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 8 9 DE= -1.37D-03 DEPred=-2.33D-03 R= 5.86D-01 TightC=F SS= 1.41D+00 RLast= 4.62D-01 DXNew= 1.1261D+00 1.3847D+00 Trust test= 5.86D-01 RLast= 4.62D-01 DXMaxT set to 1.13D+00 ITU= 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00239 0.00250 0.00682 0.00956 Eigenvalues --- 0.01709 0.01731 0.02156 0.02166 0.02335 Eigenvalues --- 0.02421 0.02940 0.03881 0.04110 0.04283 Eigenvalues --- 0.04742 0.06666 0.08379 0.10032 0.11194 Eigenvalues --- 0.15365 0.15987 0.16000 0.16001 0.16015 Eigenvalues --- 0.16084 0.16571 0.17011 0.19246 0.19863 Eigenvalues --- 0.22878 0.24943 0.24995 0.29634 0.33676 Eigenvalues --- 0.33715 0.33721 0.33726 0.36233 0.37055 Eigenvalues --- 0.37229 0.37230 0.37235 0.38037 0.40834 Eigenvalues --- 0.43423 0.44705 0.45633 0.46528 0.59076 Eigenvalues --- 0.83837 RFO step: Lambda=-1.69944994D-03 EMin= 2.36871059D-03 Quartic linear search produced a step of -0.20863. Iteration 1 RMS(Cart)= 0.03699630 RMS(Int)= 0.00184171 Iteration 2 RMS(Cart)= 0.00169181 RMS(Int)= 0.00057476 Iteration 3 RMS(Cart)= 0.00000281 RMS(Int)= 0.00057475 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78085 0.00020 0.00188 -0.00174 0.00014 2.78099 R2 2.54218 0.00390 0.00134 0.00044 0.00180 2.54398 R3 2.06287 -0.00022 0.00013 -0.00139 -0.00126 2.06161 R4 5.60580 0.00154 -0.04796 0.13987 0.09195 5.69775 R5 2.81109 -0.00312 0.00016 -0.00157 -0.00141 2.80968 R6 2.57401 -0.02478 -0.01018 -0.01944 -0.02962 2.54440 R7 2.77964 0.00249 0.00209 0.00126 0.00336 2.78300 R8 2.54983 -0.00786 -0.00511 0.01417 0.00906 2.55889 R9 2.54647 -0.00003 -0.00051 -0.00006 -0.00057 2.54590 R10 2.06326 -0.00050 0.00005 -0.00146 -0.00141 2.06185 R11 5.58906 0.00269 -0.05988 0.17943 0.11951 5.70857 R12 2.75868 -0.00221 0.00009 -0.00321 -0.00312 2.75556 R13 2.05499 0.00049 0.00031 0.00008 0.00039 2.05538 R14 2.05891 0.00037 0.00014 -0.00008 0.00006 2.05898 R15 2.03899 0.00025 0.00117 -0.00088 0.00029 2.03928 R16 2.03886 0.00052 0.00167 -0.00157 0.00010 2.03897 R17 2.03829 -0.00045 0.00126 -0.00258 -0.00132 2.03697 R18 2.04061 -0.00090 0.00108 -0.00301 -0.00194 2.03867 R19 2.67790 -0.00959 -0.00200 -0.01532 -0.01733 2.66057 R20 2.66544 -0.00423 0.00063 -0.00822 -0.00759 2.65785 A1 2.12828 0.00023 0.00158 -0.00102 0.00058 2.12886 A2 2.03133 0.00014 -0.00434 0.00980 0.00556 2.03689 A3 1.53470 -0.00068 0.00508 -0.01470 -0.00960 1.52510 A4 2.12214 -0.00034 0.00188 -0.00716 -0.00529 2.11685 A5 1.46252 -0.00021 -0.00592 0.01577 0.00986 1.47238 A6 1.77234 0.00047 0.01201 -0.03096 -0.01903 1.75331 A7 2.04411 0.00036 -0.00120 0.00250 0.00129 2.04540 A8 2.09226 0.00074 0.00226 -0.00293 -0.00067 2.09159 A9 2.14663 -0.00110 -0.00110 0.00059 -0.00051 2.14611 A10 2.04849 -0.00064 -0.00152 -0.00071 -0.00221 2.04628 A11 2.14402 -0.00095 -0.00127 0.00199 0.00073 2.14475 A12 2.09054 0.00159 0.00281 -0.00134 0.00148 2.09202 A13 2.12756 0.00113 0.00271 -0.00131 0.00141 2.12898 A14 2.03218 -0.00014 -0.00416 0.00854 0.00442 2.03660 A15 1.48995 -0.00033 0.00840 -0.02159 -0.01321 1.47675 A16 2.12336 -0.00099 0.00144 -0.00738 -0.00591 2.11745 A17 1.45508 0.00016 -0.00145 0.00272 0.00136 1.45644 A18 1.76265 0.00060 -0.00058 0.00833 0.00771 1.77036 A19 2.10442 -0.00041 -0.00157 0.00224 0.00066 2.10508 A20 2.13153 0.00000 0.00162 -0.00362 -0.00199 2.12954 A21 2.04655 0.00041 -0.00010 0.00158 0.00148 2.04803 A22 2.10877 -0.00065 -0.00084 0.00036 -0.00046 2.10831 A23 2.12908 0.00037 0.00175 -0.00325 -0.00151 2.12757 A24 2.04511 0.00027 -0.00089 0.00285 0.00196 2.04707 A25 2.16750 -0.00085 0.00052 -0.00209 -0.00495 2.16255 A26 2.15736 -0.00068 0.00088 -0.00232 -0.00481 2.15255 A27 1.95786 0.00156 -0.00136 0.00845 0.00369 1.96156 A28 2.16248 -0.00125 0.00095 -0.00742 -0.00649 2.15599 A29 2.16797 -0.00148 -0.00062 -0.00476 -0.00540 2.16257 A30 1.95267 0.00273 -0.00108 0.01148 0.01038 1.96306 A31 1.75661 0.00122 0.00601 -0.01343 -0.00754 1.74906 A32 1.88178 -0.00019 0.01653 -0.04683 -0.03064 1.85114 A33 2.43467 -0.00166 -0.01733 0.03332 0.01592 2.45059 A34 1.86749 -0.00012 -0.00165 0.00295 0.00134 1.86882 D1 -0.07638 0.00030 -0.00536 0.01627 0.01090 -0.06548 D2 3.04522 0.00044 -0.00696 0.02503 0.01806 3.06328 D3 3.12187 -0.00022 0.00613 -0.01557 -0.00938 3.11249 D4 -0.03971 -0.00008 0.00453 -0.00681 -0.00223 -0.04194 D5 1.34390 -0.00041 -0.00934 0.02574 0.01641 1.36031 D6 -1.81768 -0.00027 -0.01094 0.03450 0.02356 -1.79412 D7 0.08186 -0.00025 0.00642 -0.01919 -0.01275 0.06911 D8 -3.08320 -0.00043 0.00763 -0.02107 -0.01343 -3.09663 D9 -3.11932 0.00032 -0.00605 0.01485 0.00881 -3.11051 D10 -0.00119 0.00013 -0.00485 0.01296 0.00813 0.00694 D11 -1.37816 0.00074 0.00447 -0.01192 -0.00752 -1.38568 D12 1.73997 0.00056 0.00567 -0.01381 -0.00820 1.73177 D13 -1.04261 -0.00050 0.00168 -0.00968 -0.00807 -1.05068 D14 2.60829 0.00083 0.00359 0.00126 0.00486 2.61316 D15 1.09441 -0.00014 0.00310 -0.01025 -0.00719 1.08722 D16 -1.53788 0.00119 0.00501 0.00069 0.00575 -1.53213 D17 -3.07628 -0.00052 0.00383 -0.01470 -0.01087 -3.08715 D18 0.57462 0.00080 0.00573 -0.00377 0.00207 0.57668 D19 0.00153 -0.00013 -0.00052 0.00091 0.00037 0.00190 D20 3.12580 0.00006 0.00262 -0.00269 -0.00006 3.12574 D21 -3.11939 -0.00030 0.00107 -0.00810 -0.00703 -3.12642 D22 0.00487 -0.00011 0.00422 -0.01170 -0.00745 -0.00258 D23 -0.01307 0.00007 -0.00310 0.12745 0.12436 0.11129 D24 3.11614 0.00092 0.02025 0.05173 0.07199 -3.09506 D25 3.10731 0.00024 -0.00479 0.13677 0.13197 -3.04391 D26 -0.04667 0.00109 0.01856 0.06105 0.07960 0.03293 D27 0.06998 0.00002 0.00568 -0.01570 -0.01004 0.05994 D28 -3.05788 -0.00024 -0.00088 -0.00396 -0.00488 -3.06275 D29 -1.31283 0.00027 0.00240 -0.00520 -0.00276 -1.31559 D30 -3.05484 -0.00014 0.00264 -0.01226 -0.00962 -3.06446 D31 0.10049 -0.00040 -0.00392 -0.00051 -0.00446 0.09603 D32 1.84553 0.00011 -0.00063 -0.00176 -0.00234 1.84319 D33 0.04139 -0.00106 -0.01287 -0.12944 -0.14214 -0.10075 D34 -3.13543 0.00022 0.00041 0.02481 0.02506 -3.11037 D35 -3.11793 -0.00089 -0.00966 -0.13312 -0.14261 3.02265 D36 -0.01156 0.00040 0.00362 0.02114 0.02459 0.01302 D37 -0.06951 0.00008 -0.00499 0.01385 0.00888 -0.06063 D38 3.11280 0.00010 -0.00345 0.00765 0.00422 3.11702 D39 3.05764 0.00036 0.00196 0.00162 0.00356 3.06120 D40 -0.04324 0.00037 0.00351 -0.00458 -0.00109 -0.04433 D41 1.33238 -0.00046 0.00357 -0.00997 -0.00640 1.32597 D42 -1.76850 -0.00044 0.00511 -0.01617 -0.01106 -1.77956 D43 1.15061 -0.00008 0.00041 -0.00166 -0.00120 1.14941 D44 -0.99439 -0.00127 -0.00103 -0.00398 -0.00497 -0.99936 D45 -3.10701 -0.00028 -0.00229 0.00327 0.00096 -3.10605 D46 -0.00766 0.00005 -0.00118 0.00388 0.00269 -0.00497 D47 -3.12688 0.00022 -0.00235 0.00576 0.00338 -3.12350 D48 3.09515 0.00002 -0.00260 0.00966 0.00705 3.10221 D49 -0.02407 0.00020 -0.00378 0.01154 0.00775 -0.01632 D50 -0.04880 0.00019 -0.00156 0.00753 0.00590 -0.04290 D51 2.29663 -0.00031 0.01825 -0.06772 -0.04924 2.24739 Item Value Threshold Converged? Maximum Force 0.024778 0.000450 NO RMS Force 0.002887 0.000300 NO Maximum Displacement 0.243661 0.001800 NO RMS Displacement 0.036983 0.001200 NO Predicted change in Energy=-1.092011D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488065 -0.482395 -0.132177 2 6 0 -0.020954 -0.577245 -0.197763 3 6 0 0.745212 0.695933 -0.146363 4 6 0 -0.028156 1.943973 -0.031718 5 6 0 -1.369560 1.943253 0.093448 6 6 0 -2.119229 0.693499 0.044476 7 1 0 -2.043387 -1.419078 -0.198771 8 1 0 0.537291 2.876263 -0.071276 9 1 0 -1.939140 2.863622 0.200692 10 1 0 -3.203221 0.757384 0.134081 11 6 0 2.098120 0.741743 -0.180134 12 1 0 2.730798 -0.132153 -0.156296 13 6 0 0.569126 -1.784357 -0.284802 14 1 0 0.024118 -2.705864 -0.410098 15 16 0 -1.427499 0.325578 -3.036392 16 8 0 -0.646800 1.494324 -2.954148 17 8 0 -2.633941 -0.134957 -3.593687 18 1 0 1.637671 -1.932541 -0.294931 19 1 0 2.662084 1.659302 -0.115210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471636 0.000000 3 C 2.525111 1.486820 0.000000 4 C 2.833495 2.526690 1.472700 0.000000 5 C 2.439000 2.873404 2.466896 1.347232 0.000000 6 C 1.346217 2.465000 2.870792 2.437638 1.458180 7 H 1.090959 2.190643 3.500328 3.924178 3.441613 8 H 3.922546 3.500622 2.191508 1.091082 2.129254 9 H 3.392654 3.959516 3.467718 2.133455 1.087659 10 H 2.133004 3.466724 3.958856 3.393600 2.184089 11 C 3.789662 2.496100 1.354104 2.447127 3.680119 12 H 4.233445 2.787824 2.151366 3.455089 4.602457 13 C 2.439352 1.346437 2.490384 3.784342 4.218608 14 H 2.703285 2.139658 3.487371 4.665500 4.879568 15 S 3.015121 3.294127 3.634571 3.688554 3.523653 16 O 3.546642 3.504388 3.234003 3.020845 3.164136 17 O 3.662759 4.307623 4.898275 4.878493 4.417305 18 H 3.449585 2.144133 2.779826 4.227484 4.920981 19 H 4.670213 3.493945 2.145565 2.706547 4.047014 6 7 8 9 10 6 C 0.000000 7 H 2.127887 0.000000 8 H 3.440198 5.012595 0.000000 9 H 2.183179 4.302552 2.491352 0.000000 10 H 1.089563 2.488573 4.303864 2.457351 0.000000 11 C 4.223601 4.671356 2.646547 4.576774 5.310667 12 H 4.923898 4.944776 3.724146 5.559714 6.007343 13 C 3.670892 2.639328 4.665618 5.303849 4.567988 14 H 4.044285 2.444392 5.615896 5.936886 4.765074 15 S 3.178931 3.387512 4.377021 4.145136 3.659446 16 O 3.435275 4.246229 3.409219 3.673981 4.076214 17 O 3.766630 3.677387 5.615296 4.885851 3.875127 18 H 4.596257 3.717940 4.938163 6.003532 5.554636 19 H 4.880495 5.623598 2.449014 4.766702 5.939478 11 12 13 14 15 11 C 0.000000 12 H 1.079140 0.000000 13 C 2.954650 2.723805 0.000000 14 H 4.029933 3.743597 1.077918 0.000000 15 S 4.556467 5.078967 4.001199 4.265472 0.000000 16 O 3.974432 4.677773 4.399277 4.956198 1.407914 17 O 5.900284 6.371506 4.891716 4.879558 1.406475 18 H 2.716061 2.110816 1.078818 1.792999 4.691480 19 H 1.078974 1.793242 4.033363 5.108864 5.199694 16 17 18 19 16 O 0.000000 17 O 2.648075 0.000000 18 H 4.902412 5.688565 0.000000 19 H 4.362969 6.585367 3.739392 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.267394 0.438360 1.550998 2 6 0 -1.190050 0.884784 0.495003 3 6 0 -1.732348 -0.155866 -0.418010 4 6 0 -1.302615 -1.545444 -0.187258 5 6 0 -0.508116 -1.884286 0.846662 6 6 0 0.021505 -0.862532 1.742099 7 1 0 0.147612 1.211963 2.198685 8 1 0 -1.644797 -2.290227 -0.907445 9 1 0 -0.208707 -2.913625 1.030558 10 1 0 0.672371 -1.195135 2.550119 11 6 0 -2.602822 0.123666 -1.416877 12 1 0 -3.042106 1.096098 -1.577966 13 6 0 -1.518980 2.186908 0.399239 14 1 0 -1.066775 2.960834 0.997950 15 16 0 1.870938 0.295104 -0.569844 16 8 0 1.295610 -0.649478 -1.441041 17 8 0 3.086150 0.567610 0.083743 18 1 0 -2.219407 2.579252 -0.321398 19 1 0 -3.022354 -0.629412 -2.065762 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3735719 0.7485874 0.7182694 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2764858908 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999542 -0.029030 0.003738 0.007626 Ang= -3.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.979775856251E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000426279 -0.001347409 -0.000011170 2 6 0.003616322 -0.003548633 0.000624593 3 6 0.013417263 -0.000017711 0.000936157 4 6 -0.000209126 0.000053789 -0.001312948 5 6 -0.000731543 -0.000226016 -0.000137321 6 6 -0.001123768 0.002625802 0.000132769 7 1 0.000374790 -0.000301923 0.000407511 8 1 0.000410112 -0.000372170 0.001164354 9 1 -0.000182506 0.000444287 0.000300484 10 1 -0.000298620 0.000117276 0.000266712 11 6 -0.012462153 -0.001379000 0.009438630 12 1 -0.000763121 -0.000596378 -0.004299192 13 6 -0.000704530 0.003764942 -0.004907647 14 1 -0.000915925 -0.000833306 0.003261681 15 16 0.002685938 -0.000217597 -0.001227501 16 8 -0.002974152 -0.001306776 -0.002893406 17 8 0.000309962 0.001706918 0.000672151 18 1 0.000611596 0.000559771 0.000328553 19 1 -0.000634259 0.000874133 -0.002744407 ------------------------------------------------------------------- Cartesian Forces: Max 0.013417263 RMS 0.003188124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013944274 RMS 0.001704302 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.88D-04 DEPred=-1.09D-03 R= 2.63D-01 Trust test= 2.63D-01 RLast= 3.44D-01 DXMaxT set to 1.13D+00 ITU= 0 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00237 0.00666 0.00693 0.01475 Eigenvalues --- 0.01696 0.01774 0.02161 0.02165 0.02342 Eigenvalues --- 0.02476 0.02937 0.03893 0.04061 0.04316 Eigenvalues --- 0.04673 0.06650 0.08411 0.09681 0.11187 Eigenvalues --- 0.15316 0.15924 0.15990 0.16001 0.16005 Eigenvalues --- 0.16044 0.16443 0.16866 0.19226 0.19765 Eigenvalues --- 0.22913 0.24661 0.24996 0.29935 0.33660 Eigenvalues --- 0.33715 0.33722 0.33766 0.34876 0.36885 Eigenvalues --- 0.37218 0.37229 0.37237 0.37552 0.41026 Eigenvalues --- 0.43399 0.44760 0.45512 0.45987 0.48413 Eigenvalues --- 0.66374 RFO step: Lambda=-4.18387680D-03 EMin= 2.19837669D-03 Quartic linear search produced a step of -0.41306. Iteration 1 RMS(Cart)= 0.05295346 RMS(Int)= 0.00651930 Iteration 2 RMS(Cart)= 0.00631803 RMS(Int)= 0.00341056 Iteration 3 RMS(Cart)= 0.00009980 RMS(Int)= 0.00340931 Iteration 4 RMS(Cart)= 0.00000127 RMS(Int)= 0.00340931 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00340931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78099 0.00156 -0.00006 0.00587 0.00579 2.78678 R2 2.54398 0.00273 -0.00074 0.01057 0.00975 2.55374 R3 2.06161 0.00004 0.00052 -0.00307 -0.00255 2.05906 R4 5.69775 0.00132 -0.03798 0.17292 0.13506 5.83281 R5 2.80968 -0.00119 0.00058 -0.00510 -0.00465 2.80503 R6 2.54440 -0.00349 0.01223 -0.09804 -0.08581 2.45858 R7 2.78300 0.00045 -0.00139 0.01351 0.01202 2.79502 R8 2.55889 -0.01394 -0.00374 -0.00544 -0.00918 2.54970 R9 2.54590 0.00046 0.00024 -0.00209 -0.00177 2.54413 R10 2.06185 -0.00015 0.00058 -0.00394 -0.00335 2.05849 R11 5.70857 0.00225 -0.04936 0.23060 0.18117 5.88974 R12 2.75556 -0.00083 0.00129 -0.00877 -0.00746 2.74810 R13 2.05538 0.00050 -0.00016 0.00246 0.00231 2.05768 R14 2.05898 0.00033 -0.00003 0.00086 0.00083 2.05981 R15 2.03928 -0.00006 -0.00012 0.00346 0.00335 2.04263 R16 2.03897 0.00025 -0.00004 0.00446 0.00442 2.04339 R17 2.03697 0.00080 0.00054 0.00071 0.00125 2.03822 R18 2.03867 0.00053 0.00080 -0.00176 -0.00096 2.03771 R19 2.66057 -0.00235 0.00716 -0.05432 -0.04706 2.61351 R20 2.65785 -0.00109 0.00314 -0.02000 -0.01686 2.64099 A1 2.12886 0.00021 -0.00024 0.00592 0.00571 2.13457 A2 2.03689 -0.00019 -0.00229 0.00380 0.00127 2.03816 A3 1.52510 -0.00021 0.00396 -0.01703 -0.01302 1.51208 A4 2.11685 -0.00003 0.00218 -0.00879 -0.00650 2.11035 A5 1.47238 -0.00001 -0.00407 0.01889 0.01476 1.48714 A6 1.75331 0.00033 0.00786 -0.02764 -0.01977 1.73355 A7 2.04540 -0.00067 -0.00053 -0.00064 -0.00113 2.04428 A8 2.09159 0.00126 0.00028 0.00594 0.00618 2.09777 A9 2.14611 -0.00059 0.00021 -0.00517 -0.00499 2.14112 A10 2.04628 0.00049 0.00091 -0.00797 -0.00714 2.03914 A11 2.14475 -0.00108 -0.00030 -0.00313 -0.00345 2.14130 A12 2.09202 0.00061 -0.00061 0.01136 0.01072 2.10275 A13 2.12898 0.00067 -0.00058 0.01042 0.00989 2.13887 A14 2.03660 -0.00042 -0.00183 0.00088 -0.00097 2.03563 A15 1.47675 0.00019 0.00545 -0.01752 -0.01213 1.46461 A16 2.11745 -0.00023 0.00244 -0.01119 -0.00880 2.10864 A17 1.45644 0.00026 -0.00056 0.00267 0.00217 1.45861 A18 1.77036 0.00028 -0.00318 0.02311 0.02006 1.79042 A19 2.10508 -0.00033 -0.00027 -0.00252 -0.00279 2.10229 A20 2.12954 0.00009 0.00082 -0.00098 -0.00018 2.12936 A21 2.04803 0.00024 -0.00061 0.00387 0.00324 2.05127 A22 2.10831 -0.00038 0.00019 -0.00347 -0.00343 2.10487 A23 2.12757 0.00032 0.00062 0.00080 0.00149 2.12906 A24 2.04707 0.00006 -0.00081 0.00274 0.00201 2.04908 A25 2.16255 -0.00031 0.00204 0.00385 -0.01350 2.14904 A26 2.15255 -0.00037 0.00199 0.00487 -0.01256 2.14000 A27 1.96156 0.00127 -0.00152 0.02515 0.00359 1.96515 A28 2.15599 0.00000 0.00268 -0.00993 -0.01109 2.14491 A29 2.16257 -0.00060 0.00223 -0.01229 -0.01389 2.14867 A30 1.96306 0.00075 -0.00429 0.02977 0.02163 1.98469 A31 1.74906 0.00076 0.00312 -0.00963 -0.00668 1.74238 A32 1.85114 -0.00010 0.01266 -0.05633 -0.04415 1.80699 A33 2.45059 -0.00127 -0.00657 0.00966 0.00152 2.45211 A34 1.86882 -0.00063 -0.00055 -0.00059 -0.00098 1.86784 D1 -0.06548 0.00021 -0.00450 0.02202 0.01751 -0.04797 D2 3.06328 0.00009 -0.00746 0.03228 0.02485 3.08813 D3 3.11249 0.00029 0.00388 -0.00658 -0.00274 3.10975 D4 -0.04194 0.00017 0.00092 0.00367 0.00460 -0.03734 D5 1.36031 0.00003 -0.00678 0.03278 0.02590 1.38621 D6 -1.79412 -0.00009 -0.00973 0.04303 0.03323 -1.76088 D7 0.06911 0.00000 0.00527 -0.02065 -0.01535 0.05376 D8 -3.09663 0.00007 0.00555 -0.01719 -0.01163 -3.10826 D9 -3.11051 -0.00008 -0.00364 0.00953 0.00590 -3.10461 D10 0.00694 -0.00002 -0.00336 0.01299 0.00962 0.01656 D11 -1.38568 0.00030 0.00311 -0.01143 -0.00836 -1.39404 D12 1.73177 0.00037 0.00339 -0.00797 -0.00465 1.72712 D13 -1.05068 -0.00042 0.00333 -0.02194 -0.01832 -1.06900 D14 2.61316 0.00071 -0.00201 0.02212 0.01964 2.63280 D15 1.08722 -0.00017 0.00297 -0.01567 -0.01248 1.07474 D16 -1.53213 0.00096 -0.00237 0.02838 0.02548 -1.50665 D17 -3.08715 -0.00020 0.00449 -0.02153 -0.01684 -3.10399 D18 0.57668 0.00092 -0.00085 0.02252 0.02113 0.59781 D19 0.00190 -0.00038 -0.00015 -0.00723 -0.00736 -0.00546 D20 3.12574 0.00016 0.00002 0.00988 0.00985 3.13558 D21 -3.12642 -0.00027 0.00290 -0.01792 -0.01498 -3.14141 D22 -0.00258 0.00027 0.00308 -0.00081 0.00222 -0.00036 D23 0.11129 -0.00279 -0.05137 -0.08812 -0.13933 -0.02804 D24 -3.09506 0.00029 -0.02974 0.06852 0.03861 -3.05645 D25 -3.04391 -0.00291 -0.05451 -0.07721 -0.13154 3.10774 D26 0.03293 0.00016 -0.03288 0.07944 0.04640 0.07933 D27 0.05994 0.00043 0.00415 -0.00842 -0.00428 0.05567 D28 -3.06275 -0.00027 0.00201 -0.01507 -0.01303 -3.07578 D29 -1.31559 0.00014 0.00114 0.00214 0.00345 -1.31215 D30 -3.06446 -0.00008 0.00397 -0.02484 -0.02093 -3.08539 D31 0.09603 -0.00079 0.00184 -0.03149 -0.02969 0.06634 D32 1.84319 -0.00037 0.00097 -0.01428 -0.01321 1.82998 D33 -0.10075 0.00333 0.05871 0.15413 0.21071 0.10997 D34 -3.11037 -0.00262 -0.01035 -0.18846 -0.19678 2.97604 D35 3.02265 0.00389 0.05891 0.17148 0.22835 -3.03219 D36 0.01302 -0.00207 -0.01016 -0.17112 -0.17915 -0.16612 D37 -0.06063 -0.00021 -0.00367 0.01081 0.00716 -0.05347 D38 3.11702 -0.00039 -0.00174 -0.00168 -0.00338 3.11364 D39 3.06120 0.00053 -0.00147 0.01791 0.01636 3.07757 D40 -0.04433 0.00035 0.00045 0.00542 0.00583 -0.03850 D41 1.32597 0.00004 0.00265 -0.01092 -0.00840 1.31757 D42 -1.77956 -0.00015 0.00457 -0.02341 -0.01894 -1.79850 D43 1.14941 -0.00027 0.00050 -0.00475 -0.00412 1.14529 D44 -0.99936 -0.00087 0.00205 -0.01840 -0.01630 -1.01566 D45 -3.10605 -0.00067 -0.00040 -0.00712 -0.00755 -3.11360 D46 -0.00497 -0.00001 -0.00111 0.00381 0.00265 -0.00231 D47 -3.12350 -0.00008 -0.00140 0.00053 -0.00089 -3.12439 D48 3.10221 0.00016 -0.00291 0.01564 0.01267 3.11487 D49 -0.01632 0.00010 -0.00320 0.01236 0.00912 -0.00720 D50 -0.04290 0.00019 -0.00244 0.01474 0.01197 -0.03092 D51 2.24739 -0.00032 0.02034 -0.10447 -0.08445 2.16293 Item Value Threshold Converged? Maximum Force 0.013944 0.000450 NO RMS Force 0.001704 0.000300 NO Maximum Displacement 0.314264 0.001800 NO RMS Displacement 0.055395 0.001200 NO Predicted change in Energy=-2.995972D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488797 -0.485497 -0.125242 2 6 0 -0.018469 -0.583711 -0.182119 3 6 0 0.748253 0.684712 -0.101082 4 6 0 -0.036357 1.932422 0.022298 5 6 0 -1.378789 1.936797 0.124121 6 6 0 -2.127645 0.692424 0.049689 7 1 0 -2.046887 -1.416918 -0.216006 8 1 0 0.525977 2.865349 0.017678 9 1 0 -1.945705 2.859173 0.240250 10 1 0 -3.213463 0.755282 0.121506 11 6 0 2.096468 0.724673 -0.135478 12 1 0 2.708738 -0.146234 -0.322598 13 6 0 0.555898 -1.745869 -0.292395 14 1 0 0.003598 -2.671871 -0.320995 15 16 0 -1.368674 0.317783 -3.103052 16 8 0 -0.617429 1.474853 -3.005391 17 8 0 -2.587651 -0.136552 -3.613768 18 1 0 1.625439 -1.879607 -0.261560 19 1 0 2.649964 1.649074 -0.226925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474702 0.000000 3 C 2.524751 1.484360 0.000000 4 C 2.824480 2.524486 1.479059 0.000000 5 C 2.437579 2.880488 2.478455 1.346296 0.000000 6 C 1.351380 2.476061 2.879858 2.431427 1.454232 7 H 1.089608 2.193140 3.498980 3.913707 3.436487 8 H 3.912533 3.497478 2.195151 1.089308 2.121715 9 H 3.395463 3.968133 3.478821 2.133537 1.088879 10 H 2.138899 3.477509 3.968591 3.389617 2.182203 11 C 3.784011 2.487368 1.349246 2.456113 3.689722 12 H 4.215845 2.765642 2.140804 3.460536 4.609387 13 C 2.407749 1.301027 2.445674 3.738934 4.180733 14 H 2.654392 2.092890 3.445217 4.617247 4.832075 15 S 3.086591 3.341795 3.691590 3.761641 3.610533 16 O 3.591311 3.545039 3.305211 3.116716 3.253752 17 O 3.674106 4.310088 4.913419 4.900075 4.442064 18 H 3.414761 2.094777 2.714948 4.168178 4.872276 19 H 4.657906 3.479637 2.135963 2.712696 4.054242 6 7 8 9 10 6 C 0.000000 7 H 2.127543 0.000000 8 H 3.429918 5.001204 0.000000 9 H 2.182709 4.301553 2.481691 0.000000 10 H 1.090003 2.488627 4.294947 2.459201 0.000000 11 C 4.228293 4.664792 2.659397 4.586548 5.316233 12 H 4.922657 4.923613 3.734952 5.568941 6.006864 13 C 3.641936 2.624602 4.621728 5.267650 4.542593 14 H 3.999761 2.406329 5.572108 5.891284 4.721299 15 S 3.264379 3.435723 4.451825 4.239020 3.740645 16 O 3.496636 4.264546 3.518494 3.770258 4.127306 17 O 3.784141 3.671042 5.647431 4.923405 3.890922 18 H 4.560467 3.701639 4.878668 5.954907 5.523074 19 H 4.880292 5.608996 2.459772 4.775225 5.941384 11 12 13 14 15 11 C 0.000000 12 H 1.080911 0.000000 13 C 2.915743 2.682250 0.000000 14 H 3.993874 3.700895 1.078579 0.000000 15 S 4.580312 4.956967 3.982767 4.308248 0.000000 16 O 4.020498 4.570415 4.371510 4.978652 1.383010 17 O 5.897556 6.235674 4.848023 4.897424 1.397553 18 H 2.649536 2.044956 1.078310 1.805984 4.676250 19 H 1.081313 1.798816 3.989366 5.067808 5.117997 16 17 18 19 16 O 0.000000 17 O 2.616967 0.000000 18 H 4.879699 5.659122 0.000000 19 H 4.292562 6.487817 3.674568 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.311164 0.221936 1.604394 2 6 0 -1.199068 0.828592 0.595266 3 6 0 -1.752777 -0.071058 -0.447501 4 6 0 -1.355522 -1.494218 -0.381008 5 6 0 -0.583102 -1.985245 0.606298 6 6 0 -0.045923 -1.102913 1.629879 7 1 0 0.116481 0.892868 2.348851 8 1 0 -1.712104 -2.138738 -1.183526 9 1 0 -0.317012 -3.039714 0.660586 10 1 0 0.586766 -1.550457 2.396376 11 6 0 -2.581173 0.363518 -1.419800 12 1 0 -2.821324 1.406843 -1.568686 13 6 0 -1.473483 2.099396 0.644492 14 1 0 -1.097600 2.750292 1.418042 15 16 0 1.912248 0.362895 -0.531868 16 8 0 1.355928 -0.446602 -1.505489 17 8 0 3.081826 0.495130 0.221628 18 1 0 -2.174955 2.576730 -0.020972 19 1 0 -2.864978 -0.252413 -2.262014 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3663012 0.7382005 0.7136632 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0843669978 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997662 -0.067219 0.009549 0.007779 Ang= -7.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614789554487E-02 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9998 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 -0.006457349 0.006251672 0.000012902 2 6 -0.027264265 0.050894792 0.005420807 3 6 0.005239023 0.008821428 0.003310217 4 6 0.003779688 -0.001738282 0.001342925 5 6 0.000240528 0.000922900 0.000159197 6 6 0.001018582 -0.005606611 -0.000576618 7 1 0.000324465 -0.000830802 0.000789658 8 1 0.001563414 0.000076033 0.000773840 9 1 0.000040294 0.000060826 -0.000229273 10 1 0.000163041 -0.000332315 0.000154593 11 6 -0.009097691 0.002181641 -0.018784169 12 1 0.000727967 -0.000344005 0.006418180 13 6 0.024501422 -0.052499184 0.002419413 14 1 0.001052348 -0.004372898 -0.002547606 15 16 -0.004837313 -0.016726291 -0.000581921 16 8 0.012344093 0.019630940 0.000070222 17 8 -0.007432940 -0.002645861 -0.002324025 18 1 0.003425914 -0.003443207 -0.003317178 19 1 0.000668781 -0.000300775 0.007488837 ------------------------------------------------------------------- Cartesian Forces: Max 0.052499184 RMS 0.012203642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066963143 RMS 0.007251775 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 10 DE= 3.65D-03 DEPred=-3.00D-03 R=-1.22D+00 Trust test=-1.22D+00 RLast= 5.39D-01 DXMaxT set to 5.63D-01 ITU= -1 0 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.71009. Iteration 1 RMS(Cart)= 0.03961546 RMS(Int)= 0.00276257 Iteration 2 RMS(Cart)= 0.00265426 RMS(Int)= 0.00074578 Iteration 3 RMS(Cart)= 0.00001159 RMS(Int)= 0.00074571 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78678 0.00373 -0.00411 0.00000 -0.00411 2.78267 R2 2.55374 -0.00396 -0.00693 0.00000 -0.00691 2.54683 R3 2.05906 0.00048 0.00181 0.00000 0.00181 2.06087 R4 5.83281 0.00105 -0.09590 0.00000 -0.09593 5.73688 R5 2.80503 0.00737 0.00330 0.00000 0.00333 2.80837 R6 2.45858 0.06696 0.06093 0.00000 0.06093 2.51952 R7 2.79502 -0.00468 -0.00853 0.00000 -0.00851 2.78651 R8 2.54970 -0.00753 0.00652 0.00000 0.00652 2.55622 R9 2.54413 0.00138 0.00126 0.00000 0.00123 2.54536 R10 2.05849 0.00087 0.00238 0.00000 0.00238 2.06087 R11 5.88974 0.00132 -0.12865 0.00000 -0.12864 5.76110 R12 2.74810 0.00344 0.00530 0.00000 0.00529 2.75339 R13 2.05768 0.00001 -0.00164 0.00000 -0.00164 2.05605 R14 2.05981 -0.00017 -0.00059 0.00000 -0.00059 2.05922 R15 2.04263 -0.00042 -0.00238 0.00000 -0.00238 2.04025 R16 2.04339 -0.00055 -0.00314 0.00000 -0.00314 2.04025 R17 2.03822 0.00328 -0.00089 0.00000 -0.00089 2.03733 R18 2.03771 0.00373 0.00068 0.00000 0.00068 2.03839 R19 2.61351 0.02229 0.03342 0.00000 0.03339 2.64690 R20 2.64099 0.00819 0.01197 0.00000 0.01197 2.65297 A1 2.13457 0.00007 -0.00405 0.00000 -0.00406 2.13051 A2 2.03816 -0.00052 -0.00090 0.00000 -0.00083 2.03732 A3 1.51208 0.00069 0.00924 0.00000 0.00923 1.52132 A4 2.11035 0.00043 0.00462 0.00000 0.00459 2.11494 A5 1.48714 0.00073 -0.01048 0.00000 -0.01046 1.47667 A6 1.73355 -0.00072 0.01404 0.00000 0.01403 1.74758 A7 2.04428 -0.00266 0.00080 0.00000 0.00079 2.04506 A8 2.09777 0.00051 -0.00439 0.00000 -0.00438 2.09339 A9 2.14112 0.00215 0.00354 0.00000 0.00355 2.14468 A10 2.03914 0.00215 0.00507 0.00000 0.00509 2.04423 A11 2.14130 0.00096 0.00245 0.00000 0.00245 2.14375 A12 2.10275 -0.00311 -0.00762 0.00000 -0.00761 2.09513 A13 2.13887 -0.00118 -0.00702 0.00000 -0.00703 2.13183 A14 2.03563 -0.00042 0.00069 0.00000 0.00070 2.03633 A15 1.46461 0.00060 0.00862 0.00000 0.00863 1.47325 A16 2.10864 0.00161 0.00625 0.00000 0.00627 2.11491 A17 1.45861 0.00031 -0.00154 0.00000 -0.00155 1.45706 A18 1.79042 -0.00075 -0.01424 0.00000 -0.01427 1.77614 A19 2.10229 0.00065 0.00198 0.00000 0.00198 2.10427 A20 2.12936 -0.00040 0.00013 0.00000 0.00013 2.12949 A21 2.05127 -0.00024 -0.00230 0.00000 -0.00229 2.04898 A22 2.10487 0.00098 0.00244 0.00000 0.00248 2.10735 A23 2.12906 -0.00080 -0.00106 0.00000 -0.00108 2.12799 A24 2.04908 -0.00017 -0.00143 0.00000 -0.00145 2.04763 A25 2.14904 0.00152 0.00959 0.00000 0.01391 2.16296 A26 2.14000 0.00146 0.00892 0.00000 0.01324 2.15324 A27 1.96515 -0.00040 -0.00255 0.00000 0.00177 1.96692 A28 2.14491 0.00240 0.00787 0.00000 0.00870 2.15360 A29 2.14867 0.00248 0.00987 0.00000 0.01069 2.15936 A30 1.98469 -0.00443 -0.01536 0.00000 -0.01453 1.97015 A31 1.74238 -0.00091 0.00474 0.00000 0.00478 1.74716 A32 1.80699 -0.00018 0.03135 0.00000 0.03144 1.83843 A33 2.45211 0.00035 -0.00108 0.00000 -0.00070 2.45141 A34 1.86784 -0.00209 0.00070 0.00000 0.00066 1.86850 D1 -0.04797 -0.00026 -0.01243 0.00000 -0.01243 -0.06040 D2 3.08813 -0.00033 -0.01764 0.00000 -0.01765 3.07048 D3 3.10975 0.00057 0.00195 0.00000 0.00196 3.11171 D4 -0.03734 0.00050 -0.00326 0.00000 -0.00326 -0.04060 D5 1.38621 0.00105 -0.01839 0.00000 -0.01837 1.36785 D6 -1.76088 0.00098 -0.02360 0.00000 -0.02358 -1.78447 D7 0.05376 -0.00006 0.01090 0.00000 0.01089 0.06465 D8 -3.10826 0.00063 0.00826 0.00000 0.00825 -3.10001 D9 -3.10461 -0.00093 -0.00419 0.00000 -0.00419 -3.10880 D10 0.01656 -0.00024 -0.00683 0.00000 -0.00682 0.00973 D11 -1.39404 -0.00134 0.00594 0.00000 0.00595 -1.38810 D12 1.72712 -0.00065 0.00330 0.00000 0.00331 1.73043 D13 -1.06900 -0.00045 0.01301 0.00000 0.01294 -1.05606 D14 2.63280 -0.00008 -0.01395 0.00000 -0.01383 2.61897 D15 1.07474 -0.00056 0.00886 0.00000 0.00881 1.08355 D16 -1.50665 -0.00020 -0.01809 0.00000 -0.01796 -1.52460 D17 -3.10399 -0.00002 0.01196 0.00000 0.01191 -3.09208 D18 0.59781 0.00035 -0.01500 0.00000 -0.01486 0.58295 D19 -0.00546 0.00053 0.00523 0.00000 0.00522 -0.00024 D20 3.13558 -0.00058 -0.00699 0.00000 -0.00698 3.12860 D21 -3.14141 0.00060 0.01064 0.00000 0.01064 -3.13077 D22 -0.00036 -0.00050 -0.00158 0.00000 -0.00157 -0.00193 D23 -0.02804 0.00211 0.09894 0.00000 0.09895 0.07090 D24 -3.05645 -0.00274 -0.02741 0.00000 -0.02742 -3.08386 D25 3.10774 0.00202 0.09340 0.00000 0.09341 -3.08204 D26 0.07933 -0.00283 -0.03295 0.00000 -0.03296 0.04637 D27 0.05567 -0.00063 0.00304 0.00000 0.00304 0.05870 D28 -3.07578 -0.00115 0.00925 0.00000 0.00924 -3.06654 D29 -1.31215 -0.00169 -0.00245 0.00000 -0.00249 -1.31464 D30 -3.08539 0.00044 0.01486 0.00000 0.01488 -3.07051 D31 0.06634 -0.00007 0.02108 0.00000 0.02109 0.08743 D32 1.82998 -0.00062 0.00938 0.00000 0.00935 1.83934 D33 0.10997 -0.00493 -0.14963 0.00000 -0.14964 -0.03967 D34 2.97604 0.00702 0.13973 0.00000 0.13977 3.11580 D35 -3.03219 -0.00607 -0.16215 0.00000 -0.16218 3.08881 D36 -0.16612 0.00588 0.12721 0.00000 0.12722 -0.03890 D37 -0.05347 0.00028 -0.00508 0.00000 -0.00509 -0.05855 D38 3.11364 -0.00028 0.00240 0.00000 0.00239 3.11603 D39 3.07757 0.00080 -0.01162 0.00000 -0.01160 3.06596 D40 -0.03850 0.00025 -0.00414 0.00000 -0.00413 -0.04263 D41 1.31757 0.00150 0.00597 0.00000 0.00600 1.32357 D42 -1.79850 0.00094 0.01345 0.00000 0.01347 -1.78503 D43 1.14529 -0.00017 0.00293 0.00000 0.00290 1.14818 D44 -1.01566 0.00123 0.01157 0.00000 0.01157 -1.00409 D45 -3.11360 -0.00048 0.00536 0.00000 0.00537 -3.10823 D46 -0.00231 0.00007 -0.00188 0.00000 -0.00187 -0.00419 D47 -3.12439 -0.00058 0.00064 0.00000 0.00064 -3.12375 D48 3.11487 0.00060 -0.00900 0.00000 -0.00898 3.10589 D49 -0.00720 -0.00006 -0.00648 0.00000 -0.00647 -0.01367 D50 -0.03092 0.00038 -0.00850 0.00000 -0.00843 -0.03935 D51 2.16293 -0.00108 0.05997 0.00000 0.06009 2.22302 Item Value Threshold Converged? Maximum Force 0.066963 0.000450 NO RMS Force 0.007252 0.000300 NO Maximum Displacement 0.223966 0.001800 NO RMS Displacement 0.039529 0.001200 NO Predicted change in Energy=-8.583938D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488560 -0.483276 -0.130159 2 6 0 -0.020493 -0.578924 -0.193118 3 6 0 0.745706 0.693045 -0.133129 4 6 0 -0.031065 1.940938 -0.016033 5 6 0 -1.372809 1.941484 0.102256 6 6 0 -2.122101 0.693154 0.045899 7 1 0 -2.044663 -1.418515 -0.203740 8 1 0 0.533451 2.873566 -0.045454 9 1 0 -1.941731 2.862386 0.211976 10 1 0 -3.206668 0.756591 0.130268 11 6 0 2.097254 0.737295 -0.166986 12 1 0 2.728109 -0.138090 -0.204080 13 6 0 0.565184 -1.772986 -0.287002 14 1 0 0.017500 -2.696488 -0.384508 15 16 0 -1.410873 0.323265 -3.055855 16 8 0 -0.638928 1.488800 -2.969049 17 8 0 -2.620991 -0.135744 -3.599758 18 1 0 1.634134 -1.917463 -0.285402 19 1 0 2.662013 1.657243 -0.147193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472526 0.000000 3 C 2.525012 1.486125 0.000000 4 C 2.830924 2.526099 1.474559 0.000000 5 C 2.438621 2.875493 2.470245 1.346948 0.000000 6 C 1.347723 2.468212 2.873390 2.435823 1.457032 7 H 1.090567 2.191412 3.499976 3.921191 3.440147 8 H 3.919705 3.499764 2.192581 1.090568 2.127069 9 H 3.393504 3.962054 3.470944 2.133470 1.088012 10 H 2.134710 3.469854 3.961651 3.392423 2.183528 11 C 3.788035 2.493585 1.352696 2.449753 3.682920 12 H 4.231420 2.783751 2.150753 3.459879 4.608253 13 C 2.430188 1.333272 2.477413 3.771229 4.207686 14 H 2.689093 2.126535 3.475976 4.652296 4.866280 15 S 3.035827 3.307925 3.651014 3.709617 3.548767 16 O 3.559530 3.516211 3.254671 3.048645 3.190050 17 O 3.666238 4.308618 4.902964 4.885019 4.424674 18 H 3.439798 2.130257 2.761747 4.211023 4.907490 19 H 4.670050 3.492619 2.145252 2.711154 4.052506 6 7 8 9 10 6 C 0.000000 7 H 2.127783 0.000000 8 H 3.437223 5.009359 0.000000 9 H 2.183044 4.302270 2.488557 0.000000 10 H 1.089691 2.488554 4.301272 2.457867 0.000000 11 C 4.224953 4.669512 2.650266 4.579631 5.312280 12 H 4.927271 4.941542 3.729847 5.566270 6.011141 13 C 3.662536 2.635124 4.652934 5.293417 4.560673 14 H 4.031478 2.432778 5.604165 5.924142 4.752263 15 S 3.203677 3.401478 4.398516 4.172249 3.682937 16 O 3.452936 4.251530 3.440851 3.701750 4.090865 17 O 3.771840 3.675676 5.624902 4.896886 3.879738 18 H 4.586326 3.713376 4.921691 5.990088 5.545873 19 H 4.884107 5.622835 2.453685 4.772403 5.943868 11 12 13 14 15 11 C 0.000000 12 H 1.079653 0.000000 13 C 2.943323 2.712565 0.000000 14 H 4.020392 3.731669 1.078110 0.000000 15 S 4.563326 5.047440 3.995700 4.277296 0.000000 16 O 3.987858 4.650674 4.391186 4.962599 1.400681 17 O 5.899827 6.335890 4.879203 4.884350 1.403889 18 H 2.697451 2.090351 1.078671 1.797277 4.687040 19 H 1.079652 1.797449 4.022774 5.099484 5.179596 16 17 18 19 16 O 0.000000 17 O 2.639225 0.000000 18 H 4.896060 5.680278 0.000000 19 H 4.345970 6.560879 3.722118 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279495 0.383689 1.568023 2 6 0 -1.192646 0.871902 0.521058 3 6 0 -1.738430 -0.134312 -0.426688 4 6 0 -1.317712 -1.534709 -0.236412 5 6 0 -0.529135 -1.913243 0.787858 6 6 0 0.002857 -0.925605 1.717642 7 1 0 0.139339 1.132128 2.241635 8 1 0 -1.664166 -2.255073 -0.978290 9 1 0 -0.239102 -2.950861 0.939519 10 1 0 0.648837 -1.288114 2.516843 11 6 0 -2.597232 0.185570 -1.421635 12 1 0 -2.982675 1.180184 -1.588451 13 6 0 -1.505826 2.166520 0.461931 14 1 0 -1.074402 2.911595 1.110821 15 16 0 1.882573 0.312851 -0.561929 16 8 0 1.312670 -0.598124 -1.460395 17 8 0 3.085386 0.550407 0.121965 18 1 0 -2.206654 2.581407 -0.245346 19 1 0 -2.981069 -0.534029 -2.129092 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3712607 0.7453853 0.7170502 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2026378912 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999847 -0.017169 0.002710 0.002073 Ang= -2.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998705 0.050081 -0.006852 -0.005693 Ang= 5.83 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) = -0.104848170510E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002158613 0.000883983 -0.000009804 2 6 -0.004484903 0.010777409 0.001739728 3 6 0.011465316 0.002530342 0.001564742 4 6 0.000996615 -0.000484428 -0.000555071 5 6 -0.000448125 0.000108042 -0.000065104 6 6 -0.000483315 0.000197915 -0.000071313 7 1 0.000369573 -0.000449171 0.000520946 8 1 0.000739781 -0.000251834 0.001045812 9 1 -0.000117739 0.000327222 0.000146438 10 1 -0.000162892 -0.000013956 0.000233159 11 6 -0.011087411 -0.000521642 0.001315475 12 1 -0.000815482 -0.000148675 -0.001189280 13 6 0.005829745 -0.011202522 -0.002508295 14 1 -0.000272272 -0.001696781 0.001610279 15 16 0.000559557 -0.004790440 -0.000914482 16 8 0.001344217 0.004513795 -0.002113795 17 8 -0.001866080 0.000486154 -0.000226927 18 1 0.001298449 -0.000529036 -0.000726629 19 1 -0.000706420 0.000263625 0.000204121 ------------------------------------------------------------------- Cartesian Forces: Max 0.011465316 RMS 0.003365416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015152306 RMS 0.002072101 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 10 12 ITU= 0 -1 0 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00252 0.00659 0.00773 0.01685 Eigenvalues --- 0.01705 0.02155 0.02164 0.02334 0.02487 Eigenvalues --- 0.02939 0.03693 0.03893 0.04091 0.04299 Eigenvalues --- 0.04636 0.06643 0.08381 0.09521 0.11165 Eigenvalues --- 0.15292 0.15945 0.15991 0.16001 0.16004 Eigenvalues --- 0.16108 0.16433 0.16831 0.19221 0.19780 Eigenvalues --- 0.22948 0.24639 0.24999 0.29351 0.33686 Eigenvalues --- 0.33715 0.33722 0.33756 0.36617 0.37057 Eigenvalues --- 0.37224 0.37229 0.37239 0.40663 0.42107 Eigenvalues --- 0.43352 0.44752 0.45672 0.46717 0.62683 Eigenvalues --- 0.74298 RFO step: Lambda=-1.73833638D-03 EMin= 2.36865383D-03 Quartic linear search produced a step of -0.00041. Iteration 1 RMS(Cart)= 0.04143078 RMS(Int)= 0.00218087 Iteration 2 RMS(Cart)= 0.00228463 RMS(Int)= 0.00013129 Iteration 3 RMS(Cart)= 0.00000715 RMS(Int)= 0.00013112 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78267 0.00214 0.00000 0.00451 0.00450 2.78717 R2 2.54683 0.00074 0.00000 0.00604 0.00600 2.55283 R3 2.06087 0.00016 0.00000 -0.00041 -0.00041 2.06046 R4 5.73688 0.00123 -0.00002 0.09340 0.09345 5.83033 R5 2.80837 0.00118 0.00000 -0.00158 -0.00166 2.80671 R6 2.51952 0.01515 0.00001 0.00594 0.00595 2.52547 R7 2.78651 -0.00109 0.00000 0.00180 0.00173 2.78824 R8 2.55622 -0.01262 0.00000 -0.03758 -0.03758 2.51864 R9 2.54536 0.00072 0.00000 0.00066 0.00070 2.54606 R10 2.06087 0.00014 0.00000 -0.00092 -0.00092 2.05995 R11 5.76110 0.00197 -0.00002 0.12588 0.12583 5.88693 R12 2.75339 0.00040 0.00000 -0.00191 -0.00190 2.75149 R13 2.05605 0.00035 0.00000 0.00173 0.00173 2.05778 R14 2.05922 0.00018 0.00000 0.00085 0.00085 2.06007 R15 2.04025 -0.00032 0.00000 0.00047 0.00047 2.04072 R16 2.04025 -0.00014 0.00000 0.00121 0.00120 2.04145 R17 2.03733 0.00145 0.00000 0.00322 0.00322 2.04056 R18 2.03839 0.00136 0.00000 0.00218 0.00218 2.04057 R19 2.64690 0.00451 0.00001 -0.01050 -0.01042 2.63649 R20 2.65297 0.00154 0.00000 -0.00631 -0.00630 2.64666 A1 2.13051 0.00017 0.00000 0.00323 0.00326 2.13377 A2 2.03732 -0.00028 0.00000 -0.00283 -0.00293 2.03439 A3 1.52132 0.00005 0.00000 -0.00640 -0.00639 1.51493 A4 2.11494 0.00010 0.00000 -0.00025 -0.00019 2.11475 A5 1.47667 0.00019 0.00000 0.01087 0.01082 1.48750 A6 1.74758 0.00003 0.00000 -0.00957 -0.00956 1.73802 A7 2.04506 -0.00123 0.00000 -0.00366 -0.00364 2.04142 A8 2.09339 0.00107 0.00000 0.00562 0.00561 2.09900 A9 2.14468 0.00017 0.00000 -0.00192 -0.00194 2.14274 A10 2.04423 0.00099 0.00000 0.00072 0.00068 2.04491 A11 2.14375 -0.00051 0.00000 -0.00334 -0.00333 2.14042 A12 2.09513 -0.00048 0.00000 0.00271 0.00271 2.09785 A13 2.13183 0.00011 0.00000 0.00377 0.00380 2.13563 A14 2.03633 -0.00041 0.00000 -0.00375 -0.00377 2.03256 A15 1.47325 0.00030 0.00000 -0.00684 -0.00689 1.46635 A16 2.11491 0.00031 0.00000 0.00010 0.00006 2.11497 A17 1.45706 0.00028 0.00000 0.00167 0.00166 1.45872 A18 1.77614 -0.00001 0.00000 0.01372 0.01379 1.78993 A19 2.10427 -0.00005 0.00000 -0.00205 -0.00205 2.10222 A20 2.12949 -0.00004 0.00000 0.00056 0.00055 2.13004 A21 2.04898 0.00011 0.00000 0.00171 0.00169 2.05067 A22 2.10735 0.00001 0.00000 -0.00137 -0.00145 2.10590 A23 2.12799 -0.00001 0.00000 0.00118 0.00121 2.12920 A24 2.04763 0.00000 0.00000 0.00031 0.00034 2.04797 A25 2.16296 -0.00049 0.00000 -0.00441 -0.00481 2.15815 A26 2.15324 -0.00051 0.00000 -0.00379 -0.00419 2.14905 A27 1.96692 0.00101 0.00000 0.00762 0.00722 1.97414 A28 2.15360 0.00052 0.00000 -0.00067 -0.00067 2.15293 A29 2.15936 0.00016 0.00000 -0.00319 -0.00319 2.15618 A30 1.97015 -0.00068 0.00000 0.00385 0.00384 1.97400 A31 1.74716 0.00028 0.00000 -0.00534 -0.00540 1.74176 A32 1.83843 -0.00014 0.00001 -0.02831 -0.02856 1.80987 A33 2.45141 -0.00080 0.00000 -0.00016 -0.00103 2.45038 A34 1.86850 -0.00104 0.00000 -0.00289 -0.00277 1.86573 D1 -0.06040 0.00008 0.00000 0.00874 0.00872 -0.05167 D2 3.07048 -0.00003 0.00000 0.01232 0.01233 3.08281 D3 3.11171 0.00037 0.00000 0.00307 0.00306 3.11477 D4 -0.04060 0.00026 0.00000 0.00665 0.00666 -0.03394 D5 1.36785 0.00031 0.00000 0.01711 0.01704 1.38488 D6 -1.78447 0.00021 0.00000 0.02070 0.02064 -1.76382 D7 0.06465 -0.00001 0.00000 -0.00833 -0.00832 0.05633 D8 -3.10001 0.00023 0.00000 -0.00180 -0.00180 -3.10181 D9 -3.10880 -0.00032 0.00000 -0.00245 -0.00244 -3.11123 D10 0.00973 -0.00008 0.00000 0.00408 0.00408 0.01381 D11 -1.38810 -0.00017 0.00000 -0.00714 -0.00713 -1.39523 D12 1.73043 0.00008 0.00000 -0.00061 -0.00062 1.72981 D13 -1.05606 -0.00042 0.00000 -0.01338 -0.01324 -1.06930 D14 2.61897 0.00051 0.00000 0.01438 0.01409 2.63306 D15 1.08355 -0.00028 0.00000 -0.01050 -0.01035 1.07319 D16 -1.52460 0.00064 0.00000 0.01727 0.01698 -1.50762 D17 -3.09208 -0.00015 0.00000 -0.00906 -0.00893 -3.10101 D18 0.58295 0.00078 0.00000 0.01870 0.01841 0.60136 D19 -0.00024 -0.00012 0.00000 -0.00295 -0.00294 -0.00318 D20 3.12860 -0.00006 0.00000 0.00518 0.00519 3.13379 D21 -3.13077 -0.00002 0.00000 -0.00669 -0.00670 -3.13747 D22 -0.00193 0.00005 0.00000 0.00143 0.00143 -0.00050 D23 0.07090 -0.00144 0.00002 -0.13363 -0.13363 -0.06272 D24 -3.08386 -0.00053 0.00000 -0.13542 -0.13543 3.06389 D25 -3.08204 -0.00156 0.00002 -0.12984 -0.12981 3.07133 D26 0.04637 -0.00065 -0.00001 -0.13163 -0.13162 -0.08525 D27 0.05870 0.00012 0.00000 -0.00302 -0.00301 0.05569 D28 -3.06654 -0.00052 0.00000 -0.01167 -0.01163 -3.07817 D29 -1.31464 -0.00038 0.00000 0.00034 0.00045 -1.31419 D30 -3.07051 0.00006 0.00000 -0.01086 -0.01089 -3.08140 D31 0.08743 -0.00059 0.00000 -0.01951 -0.01950 0.06793 D32 1.83934 -0.00045 0.00000 -0.00750 -0.00743 1.83191 D33 -0.03967 0.00098 -0.00002 0.04642 0.04640 0.00673 D34 3.11580 0.00012 0.00002 0.10227 0.10228 -3.06511 D35 3.08881 0.00105 -0.00003 0.05476 0.05475 -3.13962 D36 -0.03890 0.00019 0.00002 0.11061 0.11063 0.07173 D37 -0.05855 -0.00007 0.00000 0.00387 0.00387 -0.05469 D38 3.11603 -0.00036 0.00000 -0.00415 -0.00412 3.11191 D39 3.06596 0.00060 0.00000 0.01287 0.01285 3.07881 D40 -0.04263 0.00031 0.00000 0.00486 0.00486 -0.03778 D41 1.32357 0.00045 0.00000 -0.00416 -0.00425 1.31931 D42 -1.78503 0.00017 0.00000 -0.01217 -0.01224 -1.79728 D43 1.14818 -0.00027 0.00000 -0.00728 -0.00721 1.14097 D44 -1.00409 -0.00027 0.00000 -0.01219 -0.01218 -1.01627 D45 -3.10823 -0.00063 0.00000 -0.01246 -0.01248 -3.12071 D46 -0.00419 0.00001 0.00000 0.00193 0.00191 -0.00228 D47 -3.12375 -0.00022 0.00000 -0.00432 -0.00432 -3.12807 D48 3.10589 0.00028 0.00000 0.00957 0.00953 3.11542 D49 -0.01367 0.00005 0.00000 0.00332 0.00330 -0.01037 D50 -0.03935 0.00025 0.00000 0.00970 0.00951 -0.02984 D51 2.22302 -0.00052 0.00001 -0.05622 -0.05640 2.16662 Item Value Threshold Converged? Maximum Force 0.015152 0.000450 NO RMS Force 0.002072 0.000300 NO Maximum Displacement 0.245387 0.001800 NO RMS Displacement 0.041479 0.001200 NO Predicted change in Energy=-9.812881D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.487299 -0.476133 -0.122346 2 6 0 -0.017294 -0.576310 -0.188735 3 6 0 0.747957 0.695007 -0.124703 4 6 0 -0.028977 1.943607 -0.004736 5 6 0 -1.371441 1.949527 0.109386 6 6 0 -2.122492 0.703561 0.050213 7 1 0 -2.043532 -1.411040 -0.195946 8 1 0 0.540182 2.873170 -0.020338 9 1 0 -1.937365 2.872653 0.224879 10 1 0 -3.207382 0.768406 0.135148 11 6 0 2.079504 0.735356 -0.166285 12 1 0 2.702337 -0.142371 -0.254964 13 6 0 0.572352 -1.771068 -0.293134 14 1 0 0.029571 -2.704415 -0.277271 15 16 0 -1.396078 0.303400 -3.106129 16 8 0 -0.637349 1.471285 -3.023255 17 8 0 -2.621874 -0.153868 -3.606007 18 1 0 1.637202 -1.902226 -0.415256 19 1 0 2.646445 1.647743 -0.051589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474908 0.000000 3 C 2.523478 1.485246 0.000000 4 C 2.827662 2.526653 1.475473 0.000000 5 C 2.439457 2.881396 2.473958 1.347319 0.000000 6 C 1.350898 2.475282 2.875786 2.433831 1.456025 7 H 1.090350 2.191452 3.497559 3.917734 3.440690 8 H 3.916493 3.498293 2.190538 1.090080 2.127028 9 H 3.396689 3.969017 3.474954 2.134899 1.088930 10 H 2.138660 3.477041 3.964545 3.391595 2.183206 11 C 3.767190 2.473366 1.332807 2.435501 3.668682 12 H 4.205001 2.754829 2.130204 3.445866 4.593958 13 C 2.438890 1.336423 2.478049 3.774066 4.217011 14 H 2.700025 2.130462 3.477848 4.656373 4.875605 15 S 3.085280 3.344567 3.693121 3.765353 3.612462 16 O 3.595848 3.551284 3.305039 3.115231 3.252851 17 O 3.677908 4.317411 4.918925 4.908326 4.448819 18 H 3.447034 2.132305 2.760579 4.211308 4.915607 19 H 4.647977 3.472856 2.125395 2.692139 4.032418 6 7 8 9 10 6 C 0.000000 7 H 2.130344 0.000000 8 H 3.435405 5.006083 0.000000 9 H 2.183973 4.305623 2.489653 0.000000 10 H 1.090140 2.492820 4.300982 2.459441 0.000000 11 C 4.207690 4.648368 2.638383 4.566868 5.295575 12 H 4.907922 4.912868 3.717990 5.554048 5.992201 13 C 3.674759 2.642331 4.652354 5.303881 4.573700 14 H 4.043875 2.444829 5.606799 5.935038 4.765337 15 S 3.263480 3.439137 4.458131 4.241423 3.742049 16 O 3.498750 4.275374 3.517012 3.768852 4.132144 17 O 3.788471 3.680146 5.658496 4.929916 3.897390 18 H 4.598053 3.719834 4.915671 5.998898 5.559246 19 H 4.862571 5.601149 2.437004 4.752699 5.922448 11 12 13 14 15 11 C 0.000000 12 H 1.079902 0.000000 13 C 2.927415 2.681594 0.000000 14 H 4.005817 3.702466 1.079815 0.000000 15 S 4.572630 5.012470 4.011368 4.368280 0.000000 16 O 4.010631 4.628263 4.407923 5.041992 1.395168 17 O 5.892823 6.291013 4.877862 4.961445 1.400553 18 H 2.685974 2.063322 1.079826 1.801951 4.615883 19 H 1.080290 1.802496 4.006054 5.083330 5.242085 16 17 18 19 16 O 0.000000 17 O 2.630411 0.000000 18 H 4.832786 5.601552 0.000000 19 H 4.432294 6.605669 3.708518 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.311163 0.275563 1.591994 2 6 0 -1.199686 0.846969 0.562733 3 6 0 -1.748610 -0.091280 -0.449358 4 6 0 -1.353820 -1.508596 -0.338114 5 6 0 -0.582816 -1.965658 0.667826 6 6 0 -0.046913 -1.047356 1.662582 7 1 0 0.108713 0.974288 2.316115 8 1 0 -1.713362 -2.175829 -1.121571 9 1 0 -0.316961 -3.017617 0.759873 10 1 0 0.581283 -1.469828 2.446988 11 6 0 -2.568755 0.301688 -1.423685 12 1 0 -2.891986 1.323264 -1.558198 13 6 0 -1.487066 2.152107 0.570221 14 1 0 -1.144568 2.831044 1.336864 15 16 0 1.917542 0.344823 -0.540383 16 8 0 1.359136 -0.505613 -1.495074 17 8 0 3.089538 0.503363 0.209842 18 1 0 -2.073331 2.638330 -0.195223 19 1 0 -3.026885 -0.383442 -2.122068 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3617038 0.7371085 0.7093296 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 332.6149346131 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999450 -0.032018 0.006637 0.005520 Ang= -3.80 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) = -0.106471180984E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002100637 0.002840278 0.002972494 2 6 -0.006849051 0.006597066 -0.000142246 3 6 -0.013143887 0.002465862 -0.001796670 4 6 -0.000557686 0.000245216 0.001795990 5 6 0.000686414 0.000385855 0.000072592 6 6 0.001346461 -0.003858326 -0.000302618 7 1 0.000277222 -0.000236119 0.000441683 8 1 0.000655054 0.000139159 0.000553315 9 1 0.000124892 -0.000078896 -0.000286436 10 1 0.000233812 -0.000275043 -0.000291149 11 6 0.013345692 0.000463414 0.004764327 12 1 0.001053166 -0.000087459 -0.000965851 13 6 0.003009727 -0.008116081 -0.002453647 14 1 0.000210436 -0.000474303 -0.000982433 15 16 0.000155012 -0.007681513 -0.000165485 16 8 0.004660941 0.008960368 -0.001284488 17 8 -0.004792252 -0.001032749 -0.001321141 18 1 0.000725409 -0.000781961 0.002106533 19 1 0.000959275 0.000525230 -0.002714770 ------------------------------------------------------------------- Cartesian Forces: Max 0.013345692 RMS 0.003756035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015337086 RMS 0.002253757 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 10 12 13 DE= -1.62D-04 DEPred=-9.81D-04 R= 1.65D-01 Trust test= 1.65D-01 RLast= 3.65D-01 DXMaxT set to 5.63D-01 ITU= 0 0 -1 0 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00302 0.00645 0.00864 0.01700 Eigenvalues --- 0.01706 0.02159 0.02164 0.02331 0.02504 Eigenvalues --- 0.02893 0.03892 0.03929 0.04194 0.04347 Eigenvalues --- 0.04598 0.06632 0.08287 0.09182 0.11133 Eigenvalues --- 0.15323 0.15991 0.15997 0.16001 0.16030 Eigenvalues --- 0.16080 0.16504 0.16772 0.19165 0.19800 Eigenvalues --- 0.22976 0.24930 0.25001 0.33669 0.33696 Eigenvalues --- 0.33718 0.33722 0.34504 0.37038 0.37129 Eigenvalues --- 0.37228 0.37230 0.38158 0.40646 0.43395 Eigenvalues --- 0.44604 0.45179 0.46480 0.48865 0.62074 Eigenvalues --- 0.92175 RFO step: Lambda=-1.25717530D-03 EMin= 2.36835941D-03 Quartic linear search produced a step of -0.44723. Iteration 1 RMS(Cart)= 0.04679263 RMS(Int)= 0.00274117 Iteration 2 RMS(Cart)= 0.00287688 RMS(Int)= 0.00025507 Iteration 3 RMS(Cart)= 0.00001436 RMS(Int)= 0.00025479 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78717 -0.00044 -0.00201 0.00214 0.00012 2.78729 R2 2.55283 -0.00360 -0.00268 0.00512 0.00236 2.55519 R3 2.06046 0.00003 0.00018 -0.00071 -0.00052 2.05994 R4 5.83033 0.00105 -0.04179 0.20091 0.15917 5.98951 R5 2.80671 0.00391 0.00074 -0.00085 -0.00028 2.80643 R6 2.52547 0.01022 -0.00266 0.01960 0.01694 2.54242 R7 2.78824 -0.00026 -0.00077 -0.00062 -0.00154 2.78670 R8 2.51864 0.01534 0.01681 -0.02785 -0.01104 2.50760 R9 2.54606 -0.00010 -0.00031 0.00206 0.00184 2.54790 R10 2.05995 0.00045 0.00041 -0.00095 -0.00053 2.05942 R11 5.88693 0.00153 -0.05627 0.26757 0.21130 6.09823 R12 2.75149 0.00152 0.00085 -0.00288 -0.00200 2.74949 R13 2.05778 -0.00016 -0.00078 0.00203 0.00125 2.05903 R14 2.06007 -0.00027 -0.00038 0.00101 0.00063 2.06070 R15 2.04072 0.00076 -0.00021 -0.00062 -0.00083 2.03989 R16 2.04145 0.00066 -0.00054 -0.00044 -0.00098 2.04047 R17 2.04056 0.00029 -0.00144 0.00205 0.00061 2.04116 R18 2.04057 0.00057 -0.00098 0.00105 0.00007 2.04064 R19 2.63649 0.00970 0.00466 -0.00248 0.00232 2.63880 R20 2.64666 0.00500 0.00282 -0.00574 -0.00292 2.64374 A1 2.13377 0.00004 -0.00146 0.00220 0.00075 2.13452 A2 2.03439 -0.00024 0.00131 0.00208 0.00302 2.03742 A3 1.51493 0.00010 0.00286 -0.01659 -0.01374 1.50118 A4 2.11475 0.00020 0.00008 -0.00370 -0.00350 2.11125 A5 1.48750 0.00030 -0.00484 0.02090 0.01595 1.50344 A6 1.73802 -0.00028 0.00427 -0.02837 -0.02395 1.71407 A7 2.04142 0.00016 0.00163 -0.00242 -0.00076 2.04066 A8 2.09900 -0.00092 -0.00251 0.00267 0.00014 2.09914 A9 2.14274 0.00075 0.00087 -0.00020 0.00064 2.14338 A10 2.04491 -0.00076 -0.00030 0.00172 0.00132 2.04622 A11 2.14042 0.00114 0.00149 -0.00112 0.00043 2.14085 A12 2.09785 -0.00039 -0.00121 -0.00058 -0.00174 2.09611 A13 2.13563 -0.00055 -0.00170 0.00155 -0.00012 2.13551 A14 2.03256 -0.00011 0.00168 0.00099 0.00269 2.03525 A15 1.46635 0.00050 0.00308 -0.02054 -0.01753 1.44882 A16 2.11497 0.00067 -0.00003 -0.00253 -0.00257 2.11240 A17 1.45872 0.00002 -0.00074 0.00147 0.00066 1.45938 A18 1.78993 -0.00038 -0.00617 0.02274 0.01673 1.80666 A19 2.10222 0.00044 0.00092 -0.00043 0.00047 2.10269 A20 2.13004 -0.00030 -0.00024 -0.00299 -0.00324 2.12680 A21 2.05067 -0.00014 -0.00076 0.00367 0.00291 2.05358 A22 2.10590 0.00069 0.00065 -0.00078 -0.00032 2.10558 A23 2.12920 -0.00064 -0.00054 -0.00240 -0.00284 2.12635 A24 2.04797 -0.00005 -0.00015 0.00327 0.00322 2.05119 A25 2.15815 0.00057 0.00215 -0.00682 -0.00505 2.15310 A26 2.14905 0.00065 0.00187 -0.00597 -0.00447 2.14458 A27 1.97414 -0.00105 -0.00323 0.01497 0.01136 1.98550 A28 2.15293 0.00027 0.00030 -0.00446 -0.00442 2.14851 A29 2.15618 0.00053 0.00143 -0.00469 -0.00353 2.15265 A30 1.97400 -0.00079 -0.00172 0.00966 0.00768 1.98168 A31 1.74176 -0.00011 0.00241 -0.01379 -0.01130 1.73046 A32 1.80987 -0.00022 0.01277 -0.06212 -0.04929 1.76058 A33 2.45038 -0.00048 0.00046 0.00969 0.00836 2.45874 A34 1.86573 -0.00132 0.00124 -0.00499 -0.00362 1.86211 D1 -0.05167 0.00029 -0.00390 0.02334 0.01943 -0.03224 D2 3.08281 -0.00004 -0.00551 0.03022 0.02475 3.10755 D3 3.11477 0.00043 -0.00137 -0.00270 -0.00417 3.11060 D4 -0.03394 0.00010 -0.00298 0.00419 0.00115 -0.03279 D5 1.38488 0.00070 -0.00762 0.03722 0.02945 1.41434 D6 -1.76382 0.00037 -0.00923 0.04411 0.03477 -1.72905 D7 0.05633 -0.00025 0.00372 -0.02467 -0.02093 0.03541 D8 -3.10181 -0.00003 0.00081 -0.01780 -0.01702 -3.11883 D9 -3.11123 -0.00040 0.00109 0.00264 0.00374 -3.10749 D10 0.01381 -0.00018 -0.00182 0.00951 0.00765 0.02146 D11 -1.39523 -0.00055 0.00319 -0.01801 -0.01472 -1.40994 D12 1.72981 -0.00033 0.00028 -0.01114 -0.01081 1.71901 D13 -1.06930 -0.00056 0.00592 -0.02222 -0.01588 -1.08518 D14 2.63306 0.00028 -0.00630 0.02004 0.01312 2.64619 D15 1.07319 -0.00057 0.00463 -0.02026 -0.01529 1.05790 D16 -1.50762 0.00027 -0.00759 0.02199 0.01370 -1.49392 D17 -3.10101 -0.00032 0.00399 -0.02105 -0.01678 -3.11779 D18 0.60136 0.00052 -0.00823 0.02120 0.01222 0.61357 D19 -0.00318 -0.00011 0.00132 -0.00323 -0.00192 -0.00510 D20 3.13379 -0.00031 -0.00232 0.00191 -0.00036 3.13343 D21 -3.13747 0.00024 0.00300 -0.01032 -0.00739 3.13833 D22 -0.00050 0.00004 -0.00064 -0.00518 -0.00582 -0.00632 D23 -0.06272 0.00097 0.05976 0.05995 0.11969 0.05696 D24 3.06389 0.00205 0.06057 0.10459 0.16513 -3.05417 D25 3.07133 0.00062 0.05805 0.06724 0.12532 -3.08653 D26 -0.08525 0.00170 0.05886 0.11188 0.17077 0.08552 D27 0.05569 -0.00016 0.00135 -0.01582 -0.01446 0.04123 D28 -3.07817 -0.00046 0.00520 -0.01892 -0.01366 -3.09183 D29 -1.31419 -0.00064 -0.00020 -0.00352 -0.00353 -1.31772 D30 -3.08140 0.00003 0.00487 -0.02083 -0.01599 -3.09739 D31 0.06793 -0.00027 0.00872 -0.02392 -0.01519 0.05274 D32 1.83191 -0.00046 0.00332 -0.00852 -0.00506 1.82685 D33 0.00673 0.00091 -0.02075 -0.02488 -0.04566 -0.03893 D34 -3.06511 -0.00226 -0.04574 -0.06663 -0.11240 3.10568 D35 -3.13962 0.00071 -0.02449 -0.01959 -0.04404 3.09952 D36 0.07173 -0.00246 -0.04948 -0.06133 -0.11078 -0.03906 D37 -0.05469 0.00016 -0.00173 0.01588 0.01415 -0.04054 D38 3.11191 -0.00010 0.00184 0.00352 0.00541 3.11732 D39 3.07881 0.00047 -0.00575 0.01913 0.01333 3.09214 D40 -0.03778 0.00022 -0.00217 0.00677 0.00459 -0.03318 D41 1.31931 0.00091 0.00190 -0.00832 -0.00658 1.31273 D42 -1.79728 0.00065 0.00548 -0.02069 -0.01532 -1.81259 D43 1.14097 -0.00009 0.00322 -0.01304 -0.00968 1.13129 D44 -1.01627 0.00058 0.00545 -0.01855 -0.01311 -1.02938 D45 -3.12071 -0.00010 0.00558 -0.01626 -0.01071 -3.13142 D46 -0.00228 0.00003 -0.00085 0.00472 0.00384 0.00156 D47 -3.12807 -0.00018 0.00193 -0.00179 0.00015 -3.12792 D48 3.11542 0.00027 -0.00426 0.01644 0.01213 3.12755 D49 -0.01037 0.00006 -0.00148 0.00993 0.00844 -0.00193 D50 -0.02984 0.00044 -0.00425 0.01728 0.01271 -0.01714 D51 2.16662 -0.00069 0.02522 -0.11300 -0.08846 2.07816 Item Value Threshold Converged? Maximum Force 0.015337 0.000450 NO RMS Force 0.002254 0.000300 NO Maximum Displacement 0.259679 0.001800 NO RMS Displacement 0.047314 0.001200 NO Predicted change in Energy=-1.061384D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.486926 -0.468727 -0.101109 2 6 0 -0.017665 -0.570552 -0.181346 3 6 0 0.749302 0.699103 -0.108817 4 6 0 -0.023365 1.947438 0.029994 5 6 0 -1.367354 1.956023 0.137284 6 6 0 -2.121021 0.713346 0.068987 7 1 0 -2.048285 -1.399404 -0.184629 8 1 0 0.546487 2.876368 0.033986 9 1 0 -1.928422 2.881712 0.261844 10 1 0 -3.206723 0.777432 0.148208 11 6 0 2.074651 0.739104 -0.160630 12 1 0 2.693194 -0.143318 -0.223677 13 6 0 0.572768 -1.772389 -0.311905 14 1 0 0.018583 -2.693807 -0.414687 15 16 0 -1.382267 0.274535 -3.180461 16 8 0 -0.636300 1.452193 -3.099362 17 8 0 -2.629995 -0.192622 -3.607269 18 1 0 1.643409 -1.912399 -0.296797 19 1 0 2.634397 1.662247 -0.140684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474970 0.000000 3 C 2.522817 1.485100 0.000000 4 C 2.827906 2.526849 1.474660 0.000000 5 C 2.439373 2.882146 2.473994 1.348292 0.000000 6 C 1.352148 2.476927 2.875860 2.434063 1.454966 7 H 1.090072 2.193268 3.497995 3.917616 3.438922 8 H 3.916974 3.499413 2.191349 1.089797 2.126145 9 H 3.398837 3.970583 3.474389 2.134447 1.089592 10 H 2.138404 3.477895 3.965139 3.393620 2.184599 11 C 3.761280 2.468483 1.326964 2.428596 3.662928 12 H 4.194559 2.744645 2.121693 3.437340 4.585366 13 C 2.446694 1.345388 2.486098 3.782775 4.226926 14 H 2.704786 2.136346 3.484156 4.662687 4.883279 15 S 3.169511 3.401618 3.762824 3.866812 3.719551 16 O 3.661014 3.604029 3.380888 3.227047 3.356213 17 O 3.698107 4.324818 4.945098 4.960248 4.498068 18 H 3.452750 2.138469 2.766714 4.217021 4.921159 19 H 4.639819 3.467055 2.117131 2.678463 4.022136 6 7 8 9 10 6 C 0.000000 7 H 2.129160 0.000000 8 H 3.434456 5.006282 0.000000 9 H 2.185429 4.306002 2.485382 0.000000 10 H 1.090473 2.488247 4.301763 2.464743 0.000000 11 C 4.202029 4.644608 2.634589 4.560027 5.290534 12 H 4.898591 4.905191 3.713926 5.544896 5.982900 13 C 3.685167 2.650516 4.661682 5.314677 4.582340 14 H 4.052226 2.449561 5.613095 5.944319 4.771682 15 S 3.361134 3.495807 4.563145 4.352599 3.829045 16 O 3.576133 4.315203 3.639386 3.874379 4.196319 17 O 3.820300 3.675484 5.724288 4.991370 3.921381 18 H 4.604266 3.728853 4.923916 6.004461 5.563901 19 H 4.853697 5.594921 2.421563 4.740088 5.914815 11 12 13 14 15 11 C 0.000000 12 H 1.079463 0.000000 13 C 2.930211 2.675419 0.000000 14 H 4.009593 3.700678 1.080136 0.000000 15 S 4.613619 5.052381 4.029972 4.292195 0.000000 16 O 4.061268 4.679824 4.430541 4.982536 1.396395 17 O 5.906024 6.307731 4.859299 4.843911 1.399009 18 H 2.689791 2.058408 1.079863 1.806808 4.717299 19 H 1.079772 1.808428 4.009533 5.088493 5.224899 16 17 18 19 16 O 0.000000 17 O 2.634047 0.000000 18 H 4.936793 5.672640 0.000000 19 H 4.415355 6.570508 3.712751 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.355494 0.135381 1.617154 2 6 0 -1.199687 0.815832 0.617224 3 6 0 -1.764718 -0.024271 -0.469279 4 6 0 -1.427810 -1.459877 -0.457056 5 6 0 -0.679984 -2.017284 0.516570 6 6 0 -0.127215 -1.196934 1.583527 7 1 0 0.081983 0.759896 2.396161 8 1 0 -1.808090 -2.057608 -1.285164 9 1 0 -0.454491 -3.083209 0.529508 10 1 0 0.481246 -1.695438 2.338776 11 6 0 -2.545806 0.467859 -1.422455 12 1 0 -2.856294 1.500983 -1.461068 13 6 0 -1.431440 2.137716 0.712001 14 1 0 -0.983530 2.762182 1.471022 15 16 0 1.976855 0.372345 -0.515871 16 8 0 1.420507 -0.397320 -1.539596 17 8 0 3.096648 0.418207 0.321498 18 1 0 -2.102618 2.671135 0.055428 19 1 0 -2.932198 -0.133098 -2.232058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3429486 0.7216394 0.6954134 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 331.3550394930 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999078 -0.040700 0.007709 0.011243 Ang= -4.92 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) = -0.111500255449E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002159893 0.004148157 -0.001810094 2 6 -0.003174960 -0.003125982 0.000596244 3 6 -0.020892230 0.000954863 0.002128835 4 6 -0.002992544 0.000838790 0.000038750 5 6 0.002004130 0.001089243 0.000186364 6 6 0.001839461 -0.005689674 -0.000329175 7 1 0.000564553 -0.000519231 0.001099480 8 1 0.000864385 0.000104037 0.000563771 9 1 0.000055622 -0.000482949 -0.000262364 10 1 0.000522324 -0.000114410 0.000120181 11 6 0.020444006 0.000955214 -0.000299414 12 1 0.002142854 -0.000028710 -0.000995726 13 6 -0.002145761 0.001860773 0.001842693 14 1 0.000747354 -0.000055045 0.000968995 15 16 0.002358847 -0.005636026 0.000382235 16 8 0.003341598 0.007244771 -0.001082415 17 8 -0.005632336 -0.001259680 -0.001429800 18 1 -0.000043240 -0.000439050 -0.002120951 19 1 0.002155830 0.000154909 0.000402390 ------------------------------------------------------------------- Cartesian Forces: Max 0.020892230 RMS 0.004445012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024780025 RMS 0.002763529 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 10 12 13 14 DE= -5.03D-04 DEPred=-1.06D-03 R= 4.74D-01 Trust test= 4.74D-01 RLast= 4.54D-01 DXMaxT set to 5.63D-01 ITU= 0 0 0 -1 0 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00248 0.00625 0.01500 0.01705 Eigenvalues --- 0.01724 0.02153 0.02172 0.02321 0.02563 Eigenvalues --- 0.02928 0.03819 0.03919 0.03982 0.04354 Eigenvalues --- 0.04651 0.06622 0.07996 0.08987 0.11094 Eigenvalues --- 0.15341 0.15994 0.15999 0.16002 0.16045 Eigenvalues --- 0.16070 0.16534 0.16718 0.19040 0.19877 Eigenvalues --- 0.23013 0.24961 0.25003 0.33665 0.33711 Eigenvalues --- 0.33716 0.33723 0.35090 0.37047 0.37165 Eigenvalues --- 0.37228 0.37230 0.38047 0.40645 0.43409 Eigenvalues --- 0.44741 0.45398 0.46462 0.58406 0.73559 Eigenvalues --- 1.05019 RFO step: Lambda=-1.14465319D-03 EMin= 2.31012190D-03 Quartic linear search produced a step of -0.32049. Iteration 1 RMS(Cart)= 0.03047762 RMS(Int)= 0.00081560 Iteration 2 RMS(Cart)= 0.00087114 RMS(Int)= 0.00007155 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00007154 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78729 -0.00183 -0.00004 -0.00280 -0.00285 2.78443 R2 2.55519 -0.00518 -0.00076 -0.00086 -0.00163 2.55356 R3 2.05994 0.00007 0.00017 -0.00002 0.00015 2.06009 R4 5.98951 0.00083 -0.05101 0.17065 0.11969 6.10920 R5 2.80643 0.00355 0.00009 0.00098 0.00102 2.80745 R6 2.54242 -0.00192 -0.00543 0.00739 0.00196 2.54437 R7 2.78670 0.00070 0.00049 -0.00215 -0.00169 2.78502 R8 2.50760 0.02478 0.00354 0.01398 0.01752 2.52512 R9 2.54790 -0.00123 -0.00059 0.00155 0.00096 2.54887 R10 2.05942 0.00054 0.00017 0.00042 0.00059 2.06001 R11 6.09823 0.00117 -0.06772 0.22837 0.16062 6.25885 R12 2.74949 0.00182 0.00064 -0.00040 0.00023 2.74972 R13 2.05903 -0.00047 -0.00040 0.00101 0.00061 2.05964 R14 2.06070 -0.00052 -0.00020 0.00034 0.00014 2.06083 R15 2.03989 0.00131 0.00027 0.00025 0.00051 2.04040 R16 2.04047 0.00126 0.00031 0.00020 0.00051 2.04098 R17 2.04116 -0.00043 -0.00019 0.00005 -0.00015 2.04102 R18 2.04064 -0.00002 -0.00002 -0.00007 -0.00009 2.04055 R19 2.63880 0.00758 -0.00074 0.01374 0.01306 2.65186 R20 2.64374 0.00588 0.00093 0.00373 0.00466 2.64841 A1 2.13452 -0.00003 -0.00024 -0.00014 -0.00035 2.13416 A2 2.03742 -0.00039 -0.00097 0.00005 -0.00092 2.03650 A3 1.50118 0.00025 0.00440 -0.01253 -0.00810 1.49308 A4 2.11125 0.00042 0.00112 0.00011 0.00126 2.11251 A5 1.50344 0.00030 -0.00511 0.01743 0.01229 1.51573 A6 1.71407 0.00009 0.00768 -0.01904 -0.01136 1.70270 A7 2.04066 0.00098 0.00024 0.00113 0.00137 2.04203 A8 2.09914 -0.00139 -0.00005 -0.00154 -0.00158 2.09756 A9 2.14338 0.00041 -0.00020 0.00042 0.00022 2.14360 A10 2.04622 -0.00166 -0.00042 0.00006 -0.00038 2.04584 A11 2.14085 0.00125 -0.00014 0.00100 0.00087 2.14172 A12 2.09611 0.00041 0.00056 -0.00105 -0.00049 2.09562 A13 2.13551 -0.00056 0.00004 -0.00082 -0.00076 2.13475 A14 2.03525 -0.00025 -0.00086 0.00002 -0.00085 2.03440 A15 1.44882 0.00064 0.00562 -0.01577 -0.01020 1.43862 A16 2.11240 0.00082 0.00082 0.00083 0.00164 2.11404 A17 1.45938 -0.00005 -0.00021 0.00032 0.00007 1.45945 A18 1.80666 -0.00032 -0.00536 0.01943 0.01413 1.82079 A19 2.10269 0.00044 -0.00015 0.00061 0.00044 2.10314 A20 2.12680 -0.00002 0.00104 -0.00273 -0.00169 2.12512 A21 2.05358 -0.00042 -0.00093 0.00224 0.00131 2.05489 A22 2.10558 0.00083 0.00010 0.00018 0.00025 2.10582 A23 2.12635 -0.00049 0.00091 -0.00287 -0.00194 2.12441 A24 2.05119 -0.00034 -0.00103 0.00276 0.00174 2.05293 A25 2.15310 0.00119 0.00162 -0.00330 -0.00152 2.15158 A26 2.14458 0.00118 0.00143 -0.00242 -0.00083 2.14375 A27 1.98550 -0.00237 -0.00364 0.00579 0.00231 1.98781 A28 2.14851 0.00037 0.00142 -0.00352 -0.00202 2.14648 A29 2.15265 0.00054 0.00113 -0.00256 -0.00135 2.15130 A30 1.98168 -0.00089 -0.00246 0.00567 0.00329 1.98496 A31 1.73046 -0.00003 0.00362 -0.01083 -0.00725 1.72321 A32 1.76058 -0.00019 0.01580 -0.05128 -0.03578 1.72480 A33 2.45874 -0.00067 -0.00268 0.00051 -0.00262 2.45612 A34 1.86211 -0.00111 0.00116 -0.00658 -0.00531 1.85680 D1 -0.03224 -0.00019 -0.00623 0.01744 0.01121 -0.02104 D2 3.10755 -0.00027 -0.00793 0.02138 0.01345 3.12101 D3 3.11060 0.00056 0.00134 0.00260 0.00395 3.11455 D4 -0.03279 0.00048 -0.00037 0.00654 0.00619 -0.02659 D5 1.41434 0.00033 -0.00944 0.03016 0.02069 1.43503 D6 -1.72905 0.00025 -0.01114 0.03410 0.02293 -1.70611 D7 0.03541 0.00015 0.00671 -0.01891 -0.01219 0.02322 D8 -3.11883 0.00042 0.00545 -0.01234 -0.00690 -3.12572 D9 -3.10749 -0.00063 -0.00120 -0.00345 -0.00462 -3.11211 D10 0.02146 -0.00036 -0.00245 0.00312 0.00067 0.02213 D11 -1.40994 -0.00035 0.00472 -0.01525 -0.01051 -1.42046 D12 1.71901 -0.00008 0.00346 -0.00868 -0.00522 1.71379 D13 -1.08518 -0.00057 0.00509 -0.01745 -0.01230 -1.09748 D14 2.64619 0.00034 -0.00421 0.01787 0.01353 2.65972 D15 1.05790 -0.00067 0.00490 -0.01823 -0.01325 1.04465 D16 -1.49392 0.00024 -0.00439 0.01709 0.01259 -1.48133 D17 -3.11779 -0.00021 0.00538 -0.01603 -0.01057 -3.12836 D18 0.61357 0.00070 -0.00392 0.01929 0.01526 0.62884 D19 -0.00510 0.00010 0.00062 -0.00119 -0.00057 -0.00567 D20 3.13343 -0.00005 0.00011 0.00093 0.00107 3.13450 D21 3.13833 0.00019 0.00237 -0.00524 -0.00288 3.13546 D22 -0.00632 0.00004 0.00187 -0.00312 -0.00124 -0.00756 D23 0.05696 -0.00077 -0.03836 -0.04705 -0.08541 -0.02845 D24 -3.05417 -0.00171 -0.05292 -0.02925 -0.08218 -3.13634 D25 -3.08653 -0.00086 -0.04016 -0.04287 -0.08303 3.11362 D26 0.08552 -0.00180 -0.05473 -0.02507 -0.07979 0.00573 D27 0.04123 -0.00001 0.00464 -0.01405 -0.00941 0.03181 D28 -3.09183 -0.00048 0.00438 -0.01808 -0.01368 -3.10551 D29 -1.31772 -0.00052 0.00113 -0.00401 -0.00281 -1.32053 D30 -3.09739 0.00014 0.00513 -0.01611 -0.01100 -3.10840 D31 0.05274 -0.00033 0.00487 -0.02015 -0.01527 0.03747 D32 1.82685 -0.00038 0.00162 -0.00608 -0.00440 1.82245 D33 -0.03893 0.00086 0.01463 0.02410 0.03872 -0.00021 D34 3.10568 0.00049 0.03602 -0.01023 0.02578 3.13146 D35 3.09952 0.00069 0.01411 0.02628 0.04040 3.13992 D36 -0.03906 0.00033 0.03550 -0.00805 0.02747 -0.01159 D37 -0.04054 -0.00009 -0.00453 0.01366 0.00913 -0.03141 D38 3.11732 -0.00029 -0.00174 0.00483 0.00312 3.12044 D39 3.09214 0.00040 -0.00427 0.01787 0.01358 3.10572 D40 -0.03318 0.00020 -0.00147 0.00903 0.00757 -0.02561 D41 1.31273 0.00079 0.00211 -0.00501 -0.00298 1.30974 D42 -1.81259 0.00059 0.00491 -0.01385 -0.00900 -1.82159 D43 1.13129 -0.00009 0.00310 -0.01307 -0.00991 1.12138 D44 -1.02938 0.00062 0.00420 -0.01557 -0.01136 -1.04074 D45 -3.13142 -0.00021 0.00343 -0.01672 -0.01329 3.13847 D46 0.00156 0.00000 -0.00123 0.00306 0.00183 0.00339 D47 -3.12792 -0.00026 -0.00005 -0.00319 -0.00323 -3.13115 D48 3.12755 0.00019 -0.00389 0.01149 0.00758 3.13513 D49 -0.00193 -0.00006 -0.00270 0.00524 0.00252 0.00059 D50 -0.01714 0.00048 -0.00407 0.01503 0.01082 -0.00632 D51 2.07816 -0.00050 0.02835 -0.09430 -0.06588 2.01228 Item Value Threshold Converged? Maximum Force 0.024780 0.000450 NO RMS Force 0.002764 0.000300 NO Maximum Displacement 0.156512 0.001800 NO RMS Displacement 0.030481 0.001200 NO Predicted change in Energy=-7.776016D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.489909 -0.463662 -0.091103 2 6 0 -0.022371 -0.565573 -0.174939 3 6 0 0.747423 0.702572 -0.095251 4 6 0 -0.022636 1.950378 0.053019 5 6 0 -1.367777 1.960040 0.151860 6 6 0 -2.122830 0.718517 0.075728 7 1 0 -2.050924 -1.394488 -0.176284 8 1 0 0.550690 2.877271 0.075417 9 1 0 -1.926904 2.886688 0.280745 10 1 0 -3.208919 0.781778 0.151211 11 6 0 2.081906 0.741981 -0.151108 12 1 0 2.696686 -0.139245 -0.257464 13 6 0 0.565568 -1.768396 -0.317784 14 1 0 0.010194 -2.694137 -0.350811 15 16 0 -1.368397 0.249425 -3.241984 16 8 0 -0.631592 1.441089 -3.162478 17 8 0 -2.634160 -0.220479 -3.617710 18 1 0 1.635418 -1.901033 -0.379620 19 1 0 2.643003 1.663556 -0.102513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473459 0.000000 3 C 2.523048 1.485640 0.000000 4 C 2.828648 2.526257 1.473768 0.000000 5 C 2.438909 2.880214 2.473127 1.348802 0.000000 6 C 1.351283 2.474600 2.875384 2.434915 1.455087 7 H 1.090152 2.191376 3.497853 3.918503 3.439074 8 H 3.918368 3.499179 2.190239 1.090108 2.127833 9 H 3.399129 3.969005 3.473292 2.134192 1.089914 10 H 2.136546 3.475028 3.964803 3.395243 2.185888 11 C 3.770284 2.477550 1.336233 2.435362 3.670936 12 H 4.202440 2.753514 2.129459 3.443491 4.592864 13 C 2.445139 1.346424 2.487624 3.783220 4.226064 14 H 2.700515 2.136065 3.485175 4.662153 4.879840 15 S 3.232849 3.447140 3.818895 3.944788 3.800576 16 O 3.714583 3.650100 3.443105 3.312042 3.434547 17 O 3.715563 4.335113 4.969391 5.000693 4.535201 18 H 3.452094 2.138601 2.765531 4.215411 4.920319 19 H 4.648242 3.475412 2.125269 2.685533 4.029760 6 7 8 9 10 6 C 0.000000 7 H 2.129195 0.000000 8 H 3.436266 5.007962 0.000000 9 H 2.186638 4.307288 2.486106 0.000000 10 H 1.090546 2.486833 4.304823 2.467994 0.000000 11 C 4.210915 4.652465 2.637309 4.566927 5.299605 12 H 4.906577 4.911418 3.716918 5.551894 5.990949 13 C 3.683350 2.646859 4.662300 5.314175 4.579311 14 H 4.046966 2.442899 5.613768 5.941113 4.764105 15 S 3.434593 3.544970 4.646893 4.435843 3.896754 16 O 3.637565 4.355727 3.734217 3.952642 4.249452 17 O 3.845083 3.682646 5.777415 5.035142 3.942034 18 H 4.603674 3.726534 4.920964 6.004040 5.562990 19 H 4.861896 5.602681 2.425394 4.746261 5.923420 11 12 13 14 15 11 C 0.000000 12 H 1.079734 0.000000 13 C 2.937525 2.683176 0.000000 14 H 4.017310 3.708560 1.080059 0.000000 15 S 4.658403 5.057996 4.045092 4.350167 0.000000 16 O 4.113414 4.691908 4.452670 5.041573 1.403305 17 O 5.931690 6.302045 4.850136 4.876908 1.401477 18 H 2.690185 2.060366 1.079813 1.808644 4.673383 19 H 1.080042 1.810244 4.017508 5.097335 5.286528 16 17 18 19 16 O 0.000000 17 O 2.641651 0.000000 18 H 4.904428 5.615941 0.000000 19 H 4.487300 6.614730 3.714608 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386905 0.021435 1.627759 2 6 0 -1.200032 0.784108 0.664309 3 6 0 -1.777513 0.029112 -0.477454 4 6 0 -1.481301 -1.412710 -0.550951 5 6 0 -0.750209 -2.047334 0.388211 6 6 0 -0.185498 -1.309371 1.507939 7 1 0 0.055826 0.585226 2.449076 8 1 0 -1.881240 -1.949275 -1.411463 9 1 0 -0.552876 -3.117918 0.335089 10 1 0 0.406047 -1.867455 2.234511 11 6 0 -2.538398 0.604847 -1.412924 12 1 0 -2.789015 1.655086 -1.408942 13 6 0 -1.392649 2.105371 0.837574 14 1 0 -0.995096 2.652055 1.679961 15 16 0 2.023627 0.396583 -0.493540 16 8 0 1.469195 -0.308269 -1.572916 17 8 0 3.104247 0.342465 0.397229 18 1 0 -1.982543 2.710967 0.165804 19 1 0 -2.951645 0.059663 -2.248683 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3287410 0.7080581 0.6838314 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 330.2296231830 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999390 -0.033482 0.005090 0.008574 Ang= -4.00 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) = -0.121071900106E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002239989 0.003445790 -0.000619886 2 6 -0.000809825 -0.003511197 -0.000148464 3 6 -0.009236619 0.000802271 0.000071074 4 6 -0.002820052 0.000503571 0.000976163 5 6 0.002471008 0.001282776 0.000280686 6 6 0.001278199 -0.004845012 -0.000011312 7 1 0.000413027 -0.000449634 0.001075464 8 1 0.000566416 0.000028312 0.000228063 9 1 -0.000000012 -0.000690014 -0.000417918 10 1 0.000519414 0.000161775 -0.000063388 11 6 0.008287648 0.000410329 -0.000738743 12 1 0.001544524 0.000324432 0.000086522 13 6 -0.002222058 0.003219501 0.002177926 14 1 0.000868700 0.000028695 -0.000892209 15 16 0.004207055 -0.000760754 0.000246086 16 8 -0.000759729 0.001239227 -0.001344887 17 8 -0.003361056 -0.000102290 -0.000604954 18 1 -0.000196634 -0.000779209 -0.000431936 19 1 0.001489983 -0.000308570 0.000131714 ------------------------------------------------------------------- Cartesian Forces: Max 0.009236619 RMS 0.002262548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011341656 RMS 0.001371089 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 15 DE= -9.57D-04 DEPred=-7.78D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 9.4695D-01 8.6578D-01 Trust test= 1.23D+00 RLast= 2.89D-01 DXMaxT set to 8.66D-01 ITU= 1 0 0 0 -1 0 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00182 0.00251 0.00612 0.01596 0.01707 Eigenvalues --- 0.01771 0.02143 0.02183 0.02315 0.02593 Eigenvalues --- 0.02940 0.03818 0.03922 0.04163 0.04543 Eigenvalues --- 0.04717 0.06625 0.07773 0.08953 0.11062 Eigenvalues --- 0.15371 0.15990 0.16001 0.16003 0.16017 Eigenvalues --- 0.16068 0.16424 0.16732 0.18881 0.19913 Eigenvalues --- 0.23041 0.24934 0.25002 0.33671 0.33708 Eigenvalues --- 0.33719 0.33724 0.35406 0.37036 0.37159 Eigenvalues --- 0.37227 0.37229 0.40004 0.40717 0.43424 Eigenvalues --- 0.44959 0.45727 0.46509 0.57012 0.66887 Eigenvalues --- 0.80324 RFO step: Lambda=-8.29415254D-04 EMin= 1.81734936D-03 Quartic linear search produced a step of 0.46654. Iteration 1 RMS(Cart)= 0.03615976 RMS(Int)= 0.01162770 Iteration 2 RMS(Cart)= 0.01167708 RMS(Int)= 0.00065182 Iteration 3 RMS(Cart)= 0.00003232 RMS(Int)= 0.00065113 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00065113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78443 -0.00087 -0.00133 -0.00168 -0.00313 2.78130 R2 2.55356 -0.00422 -0.00076 -0.00789 -0.00877 2.54479 R3 2.06009 0.00009 0.00007 0.00007 0.00014 2.06023 R4 6.10920 0.00070 0.05584 0.18089 0.23710 6.34630 R5 2.80745 0.00190 0.00048 0.00254 0.00257 2.81002 R6 2.54437 -0.00297 0.00091 -0.00267 -0.00175 2.54262 R7 2.78502 0.00038 -0.00079 -0.00111 -0.00217 2.78285 R8 2.52512 0.01134 0.00817 0.01135 0.01952 2.54464 R9 2.54887 -0.00189 0.00045 -0.00354 -0.00296 2.54591 R10 2.06001 0.00033 0.00027 0.00058 0.00086 2.06086 R11 6.25885 0.00105 0.07493 0.24207 0.31682 6.57567 R12 2.74972 0.00128 0.00011 0.00131 0.00143 2.75115 R13 2.05964 -0.00064 0.00028 -0.00113 -0.00085 2.05879 R14 2.06083 -0.00051 0.00006 -0.00115 -0.00109 2.05975 R15 2.04040 0.00061 0.00024 0.00032 0.00056 2.04096 R16 2.04098 0.00052 0.00024 0.00003 0.00027 2.04125 R17 2.04102 -0.00044 -0.00007 -0.00078 -0.00085 2.04016 R18 2.04055 -0.00007 -0.00004 -0.00015 -0.00020 2.04035 R19 2.65186 0.00064 0.00609 -0.00159 0.00493 2.65679 R20 2.64841 0.00323 0.00218 0.00542 0.00759 2.65600 A1 2.13416 -0.00002 -0.00016 -0.00040 -0.00041 2.13375 A2 2.03650 -0.00025 -0.00043 -0.00145 -0.00231 2.03419 A3 1.49308 0.00001 -0.00378 -0.01125 -0.01486 1.47823 A4 2.11251 0.00028 0.00059 0.00184 0.00267 2.11518 A5 1.51573 -0.00001 0.00573 0.01892 0.02431 1.54005 A6 1.70270 0.00048 -0.00530 -0.01098 -0.01617 1.68654 A7 2.04203 0.00041 0.00064 0.00083 0.00148 2.04351 A8 2.09756 -0.00062 -0.00074 -0.00121 -0.00196 2.09560 A9 2.14360 0.00021 0.00010 0.00038 0.00046 2.14406 A10 2.04584 -0.00100 -0.00018 -0.00106 -0.00138 2.04446 A11 2.14172 0.00064 0.00041 0.00110 0.00158 2.14330 A12 2.09562 0.00035 -0.00023 -0.00004 -0.00020 2.09542 A13 2.13475 -0.00032 -0.00035 -0.00110 -0.00138 2.13337 A14 2.03440 -0.00019 -0.00040 -0.00131 -0.00176 2.03263 A15 1.43862 0.00036 -0.00476 -0.01535 -0.02053 1.41809 A16 2.11404 0.00051 0.00076 0.00242 0.00314 2.11718 A17 1.45945 -0.00020 0.00003 -0.00088 -0.00101 1.45844 A18 1.82079 -0.00010 0.00659 0.01997 0.02699 1.84778 A19 2.10314 0.00033 0.00021 0.00136 0.00147 2.10460 A20 2.12512 0.00020 -0.00079 -0.00024 -0.00099 2.12412 A21 2.05489 -0.00053 0.00061 -0.00108 -0.00043 2.05446 A22 2.10582 0.00060 0.00011 0.00101 0.00078 2.10660 A23 2.12441 -0.00011 -0.00091 -0.00091 -0.00166 2.12275 A24 2.05293 -0.00049 0.00081 -0.00008 0.00090 2.05383 A25 2.15158 0.00101 -0.00071 0.00156 0.00084 2.15242 A26 2.14375 0.00094 -0.00039 0.00127 0.00087 2.14462 A27 1.98781 -0.00195 0.00108 -0.00281 -0.00174 1.98607 A28 2.14648 0.00056 -0.00094 0.00066 -0.00030 2.14619 A29 2.15130 0.00058 -0.00063 0.00045 -0.00019 2.15111 A30 1.98496 -0.00112 0.00153 -0.00083 0.00069 1.98565 A31 1.72321 0.00039 -0.00338 -0.00949 -0.01314 1.71007 A32 1.72480 -0.00024 -0.01669 -0.05687 -0.07556 1.64924 A33 2.45612 -0.00105 -0.00122 -0.01088 -0.01710 2.43902 A34 1.85680 -0.00053 -0.00248 -0.00584 -0.00763 1.84917 D1 -0.02104 -0.00017 0.00523 0.01099 0.01617 -0.00486 D2 3.12101 -0.00016 0.00628 0.01508 0.02141 -3.14077 D3 3.11455 0.00037 0.00184 0.00850 0.01030 3.12485 D4 -0.02659 0.00038 0.00289 0.01259 0.01553 -0.01106 D5 1.43503 -0.00017 0.00965 0.02635 0.03566 1.47069 D6 -1.70611 -0.00016 0.01070 0.03044 0.04090 -1.66522 D7 0.02322 0.00012 -0.00569 -0.01355 -0.01914 0.00408 D8 -3.12572 0.00014 -0.00322 -0.01065 -0.01391 -3.13964 D9 -3.11211 -0.00044 -0.00216 -0.01094 -0.01298 -3.12509 D10 0.02213 -0.00043 0.00031 -0.00804 -0.00775 0.01438 D11 -1.42046 0.00011 -0.00490 -0.01239 -0.01714 -1.43759 D12 1.71379 0.00013 -0.00243 -0.00948 -0.01191 1.70188 D13 -1.09748 -0.00059 -0.00574 -0.02106 -0.02586 -1.12334 D14 2.65972 0.00052 0.00631 0.02338 0.02818 2.68790 D15 1.04465 -0.00061 -0.00618 -0.02259 -0.02784 1.01681 D16 -1.48133 0.00049 0.00587 0.02185 0.02620 -1.45513 D17 -3.12836 -0.00033 -0.00493 -0.01860 -0.02265 3.13218 D18 0.62884 0.00078 0.00712 0.02584 0.03140 0.66023 D19 -0.00567 0.00013 -0.00027 0.00316 0.00290 -0.00277 D20 3.13450 -0.00002 0.00050 0.00070 0.00135 3.13585 D21 3.13546 0.00012 -0.00134 -0.00105 -0.00249 3.13297 D22 -0.00756 -0.00003 -0.00058 -0.00351 -0.00404 -0.01160 D23 -0.02845 0.00071 -0.03985 0.07400 0.03410 0.00565 D24 -3.13634 -0.00033 -0.03834 0.06349 0.02511 -3.11123 D25 3.11362 0.00072 -0.03874 0.07834 0.03965 -3.12992 D26 0.00573 -0.00032 -0.03723 0.06783 0.03065 0.03638 D27 0.03181 -0.00005 -0.00439 -0.01553 -0.01990 0.01192 D28 -3.10551 -0.00021 -0.00638 -0.01933 -0.02550 -3.13101 D29 -1.32053 -0.00014 -0.00131 -0.00437 -0.00509 -1.32562 D30 -3.10840 0.00009 -0.00513 -0.01314 -0.01839 -3.12679 D31 0.03747 -0.00007 -0.00713 -0.01693 -0.02399 0.01347 D32 1.82245 0.00000 -0.00205 -0.00197 -0.00359 1.81886 D33 -0.00021 -0.00004 0.01806 0.04417 0.06216 0.06195 D34 3.13146 0.00027 0.01203 0.04666 0.05861 -3.09311 D35 3.13992 -0.00019 0.01885 0.04164 0.06056 -3.08270 D36 -0.01159 0.00012 0.01281 0.04413 0.05702 0.04543 D37 -0.03141 -0.00003 0.00426 0.01382 0.01813 -0.01328 D38 3.12044 -0.00001 0.00145 0.01007 0.01171 3.13215 D39 3.10572 0.00013 0.00634 0.01777 0.02399 3.12971 D40 -0.02561 0.00016 0.00353 0.01403 0.01757 -0.00805 D41 1.30974 0.00036 -0.00139 -0.00509 -0.00709 1.30265 D42 -1.82159 0.00038 -0.00420 -0.00884 -0.01351 -1.83511 D43 1.12138 -0.00009 -0.00463 -0.01611 -0.02014 1.10124 D44 -1.04074 0.00028 -0.00530 -0.01862 -0.02373 -1.06447 D45 3.13847 -0.00020 -0.00620 -0.02133 -0.02753 3.11095 D46 0.00339 -0.00001 0.00085 0.00099 0.00175 0.00514 D47 -3.13115 -0.00003 -0.00151 -0.00179 -0.00327 -3.13442 D48 3.13513 -0.00003 0.00354 0.00459 0.00792 -3.14014 D49 0.00059 -0.00005 0.00118 0.00181 0.00290 0.00349 D50 -0.00632 0.00040 0.00505 0.01773 0.02148 0.01516 D51 2.01228 -0.00025 -0.03074 -0.10373 -0.13416 1.87812 Item Value Threshold Converged? Maximum Force 0.011342 0.000450 NO RMS Force 0.001371 0.000300 NO Maximum Displacement 0.237839 0.001800 NO RMS Displacement 0.045163 0.001200 NO Predicted change in Energy=-5.500610D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.493108 -0.452421 -0.067221 2 6 0 -0.028009 -0.555656 -0.162226 3 6 0 0.746879 0.710614 -0.076910 4 6 0 -0.019250 1.956927 0.091486 5 6 0 -1.363503 1.967618 0.180474 6 6 0 -2.121380 0.727493 0.095649 7 1 0 -2.053485 -1.384194 -0.147007 8 1 0 0.559382 2.879914 0.142509 9 1 0 -1.921120 2.894035 0.313684 10 1 0 -3.207134 0.791859 0.166580 11 6 0 2.091225 0.749108 -0.143869 12 1 0 2.701830 -0.124315 -0.319238 13 6 0 0.553918 -1.757725 -0.325788 14 1 0 -0.007324 -2.677115 -0.398475 15 16 0 -1.348981 0.196557 -3.359082 16 8 0 -0.638362 1.407595 -3.288337 17 8 0 -2.648412 -0.270937 -3.620501 18 1 0 1.623648 -1.895879 -0.374346 19 1 0 2.657657 1.662803 -0.038450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471801 0.000000 3 C 2.523942 1.487000 0.000000 4 C 2.828852 2.525375 1.472619 0.000000 5 C 2.436132 2.875396 2.469821 1.347237 0.000000 6 C 1.346644 2.468841 2.873495 2.435257 1.455845 7 H 1.090224 2.188438 3.497881 3.918939 3.437727 8 H 3.919331 3.498719 2.188415 1.090561 2.128664 9 H 3.395151 3.963676 3.469598 2.131819 1.089463 10 H 2.130911 3.468537 3.962336 3.394941 2.186682 11 C 3.781136 2.488754 1.346563 2.443015 3.677650 12 H 4.215290 2.768163 2.139548 3.450295 4.599220 13 C 2.441514 1.345496 2.488347 3.781703 4.220306 14 H 2.695653 2.134672 3.485532 4.659887 4.873186 15 S 3.358317 3.539870 3.928044 4.095547 3.957945 16 O 3.816522 3.741585 3.566222 3.479694 3.587772 17 O 3.740783 4.348246 5.004845 5.065049 4.594512 18 H 3.448488 2.137561 2.766044 4.214289 4.915029 19 H 4.658739 3.485639 2.135232 2.696150 4.038634 6 7 8 9 10 6 C 0.000000 7 H 2.126667 0.000000 8 H 3.438255 5.009342 0.000000 9 H 2.186675 4.304997 2.486442 0.000000 10 H 1.089970 2.482831 4.306646 2.468727 0.000000 11 C 4.219464 4.661503 2.639865 4.572634 5.307618 12 H 4.915391 4.922396 3.718693 5.557220 5.999271 13 C 3.675750 2.640083 4.661226 5.307882 4.570374 14 H 4.037914 2.433445 5.611986 5.933590 4.753089 15 S 3.579617 3.648634 4.806599 4.592705 4.029567 16 O 3.756760 4.434480 3.920844 4.102381 4.349043 17 O 3.883864 3.695733 5.863280 5.101354 3.972869 18 H 4.596544 3.719518 4.920163 5.998504 5.554548 19 H 4.871548 5.611669 2.432460 4.754485 5.932651 11 12 13 14 15 11 C 0.000000 12 H 1.080028 0.000000 13 C 2.946289 2.698444 0.000000 14 H 4.025883 3.723249 1.079608 0.000000 15 S 4.741089 5.074709 4.079352 4.338575 0.000000 16 O 4.215676 4.724318 4.496385 5.043250 1.405915 17 O 5.965871 6.288475 4.829139 4.811080 1.405494 18 H 2.695868 2.074597 1.079708 1.808586 4.703559 19 H 1.080184 1.809581 4.025953 5.105548 5.406442 16 17 18 19 16 O 0.000000 17 O 2.639717 0.000000 18 H 4.951866 5.606109 0.000000 19 H 4.635800 6.687661 3.721051 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.451814 -0.203793 1.622263 2 6 0 -1.204969 0.712107 0.750434 3 6 0 -1.799103 0.135668 -0.484836 4 6 0 -1.579014 -1.299709 -0.729500 5 6 0 -0.884070 -2.075956 0.124631 6 6 0 -0.301741 -1.510451 1.333176 7 1 0 -0.006326 0.231280 2.517160 8 1 0 -2.010845 -1.708664 -1.643613 9 1 0 -0.733829 -3.138986 -0.060639 10 1 0 0.256757 -2.180029 1.987226 11 6 0 -2.515282 0.866965 -1.359778 12 1 0 -2.664734 1.931982 -1.260466 13 6 0 -1.326560 2.010562 1.081481 14 1 0 -0.887180 2.433326 1.972418 15 16 0 2.116778 0.441660 -0.442687 16 8 0 1.574850 -0.122878 -1.610680 17 8 0 3.103466 0.171681 0.521144 18 1 0 -1.889456 2.720895 0.494673 19 1 0 -2.984038 0.440841 -2.234697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3076436 0.6838698 0.6616415 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 328.3707759848 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997631 -0.066224 0.008877 0.016358 Ang= -7.89 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) = -0.126137521763E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000656442 -0.000721102 -0.001987493 2 6 0.001462651 -0.001513853 -0.001400968 3 6 0.003315431 -0.000178950 0.000545034 4 6 -0.000199653 0.000164190 0.002007937 5 6 0.000680013 0.001532574 0.000280854 6 6 -0.001139291 -0.000323214 0.000624481 7 1 0.000136473 -0.000537408 0.000909254 8 1 0.000224962 0.000010695 -0.000253213 9 1 -0.000311270 -0.000448308 -0.000376129 10 1 0.000018568 0.000563439 0.000134320 11 6 -0.004361499 -0.000249788 -0.000580407 12 1 0.000655011 0.000401448 0.001502254 13 6 -0.001184631 0.002468508 0.001578861 14 1 0.000883188 -0.000352216 0.000149286 15 16 0.001991937 0.000304230 -0.000389731 16 8 -0.001655659 -0.000703421 -0.000999820 17 8 -0.000236161 0.000801629 0.000299436 18 1 -0.000143723 -0.000784775 -0.000920116 19 1 0.000520095 -0.000433677 -0.001123840 ------------------------------------------------------------------- Cartesian Forces: Max 0.004361499 RMS 0.001177620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003179165 RMS 0.000572147 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 16 DE= -5.07D-04 DEPred=-5.50D-04 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 4.67D-01 DXNew= 1.4561D+00 1.3999D+00 Trust test= 9.21D-01 RLast= 4.67D-01 DXMaxT set to 1.40D+00 ITU= 1 1 0 0 0 -1 0 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00085 0.00585 0.00695 0.01603 0.01709 Eigenvalues --- 0.01780 0.02095 0.02179 0.02303 0.02615 Eigenvalues --- 0.02885 0.03821 0.03922 0.04208 0.04417 Eigenvalues --- 0.04880 0.06584 0.07521 0.08884 0.10997 Eigenvalues --- 0.14137 0.15989 0.16001 0.16003 0.16028 Eigenvalues --- 0.16064 0.16248 0.16859 0.18684 0.19996 Eigenvalues --- 0.23082 0.24972 0.25001 0.33622 0.33707 Eigenvalues --- 0.33721 0.33724 0.35405 0.37057 0.37159 Eigenvalues --- 0.37222 0.37229 0.39778 0.40654 0.43361 Eigenvalues --- 0.45164 0.46440 0.46518 0.58561 0.70196 Eigenvalues --- 0.83925 RFO step: Lambda=-1.34292091D-03 EMin= 8.49836910D-04 Quartic linear search produced a step of 0.01590. Iteration 1 RMS(Cart)= 0.05136095 RMS(Int)= 0.01554001 Iteration 2 RMS(Cart)= 0.01555816 RMS(Int)= 0.00072534 Iteration 3 RMS(Cart)= 0.00004866 RMS(Int)= 0.00072396 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00072396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78130 0.00091 -0.00005 -0.00166 -0.00190 2.77940 R2 2.54479 0.00124 -0.00014 -0.00953 -0.00969 2.53509 R3 2.06023 0.00032 0.00000 0.00104 0.00104 2.06127 R4 6.34630 0.00045 0.00377 0.25553 0.25978 6.60608 R5 2.81002 0.00011 0.00004 0.00416 0.00376 2.81378 R6 2.54262 -0.00148 -0.00003 -0.00433 -0.00436 2.53826 R7 2.78285 0.00066 -0.00003 -0.00113 -0.00138 2.78147 R8 2.54464 -0.00318 0.00031 0.01830 0.01862 2.56325 R9 2.54591 0.00004 -0.00005 -0.00420 -0.00420 2.54171 R10 2.06086 0.00012 0.00001 0.00151 0.00152 2.06238 R11 6.57567 0.00074 0.00504 0.34363 0.34837 6.92404 R12 2.75115 0.00081 0.00002 0.00414 0.00418 2.75532 R13 2.05879 -0.00027 -0.00001 -0.00203 -0.00204 2.05675 R14 2.05975 0.00002 -0.00002 -0.00151 -0.00152 2.05822 R15 2.04096 -0.00020 0.00001 0.00059 0.00060 2.04156 R16 2.04125 -0.00020 0.00000 0.00027 0.00028 2.04153 R17 2.04016 -0.00017 -0.00001 -0.00123 -0.00124 2.03892 R18 2.04035 0.00000 0.00000 0.00011 0.00011 2.04046 R19 2.65679 -0.00135 0.00008 0.00313 0.00365 2.66044 R20 2.65600 -0.00010 0.00012 0.01043 0.01055 2.66655 A1 2.13375 -0.00017 -0.00001 -0.00092 -0.00077 2.13298 A2 2.03419 0.00001 -0.00004 -0.00491 -0.00523 2.02897 A3 1.47823 0.00003 -0.00024 -0.01292 -0.01286 1.46537 A4 2.11518 0.00017 0.00004 0.00594 0.00606 2.12124 A5 1.54005 -0.00023 0.00039 0.02627 0.02630 1.56635 A6 1.68654 0.00063 -0.00026 -0.00626 -0.00653 1.68001 A7 2.04351 -0.00011 0.00002 0.00136 0.00135 2.04486 A8 2.09560 0.00031 -0.00003 -0.00137 -0.00139 2.09421 A9 2.14406 -0.00020 0.00001 0.00001 0.00004 2.14410 A10 2.04446 0.00030 -0.00002 -0.00132 -0.00140 2.04306 A11 2.14330 -0.00042 0.00003 0.00080 0.00085 2.14415 A12 2.09542 0.00013 0.00000 0.00052 0.00054 2.09596 A13 2.13337 0.00006 -0.00002 -0.00151 -0.00148 2.13189 A14 2.03263 -0.00005 -0.00003 -0.00395 -0.00408 2.02855 A15 1.41809 0.00014 -0.00033 -0.01885 -0.01968 1.39841 A16 2.11718 -0.00001 0.00005 0.00545 0.00553 2.12271 A17 1.45844 -0.00010 -0.00002 -0.00293 -0.00307 1.45537 A18 1.84778 -0.00011 0.00043 0.02778 0.02866 1.87644 A19 2.10460 -0.00002 0.00002 0.00152 0.00139 2.10600 A20 2.12412 0.00052 -0.00002 0.00201 0.00207 2.12619 A21 2.05446 -0.00050 -0.00001 -0.00353 -0.00346 2.05100 A22 2.10660 -0.00006 0.00001 0.00114 0.00093 2.10753 A23 2.12275 0.00062 -0.00003 0.00130 0.00139 2.12414 A24 2.05383 -0.00056 0.00001 -0.00243 -0.00231 2.05152 A25 2.15242 0.00060 0.00001 0.00532 0.00530 2.15772 A26 2.14462 0.00052 0.00001 0.00478 0.00476 2.14939 A27 1.98607 -0.00111 -0.00003 -0.00993 -0.00999 1.97607 A28 2.14619 0.00064 0.00000 0.00402 0.00386 2.15004 A29 2.15111 0.00060 0.00000 0.00357 0.00341 2.15452 A30 1.98565 -0.00123 0.00001 -0.00692 -0.00707 1.97858 A31 1.71007 0.00052 -0.00021 -0.01134 -0.01210 1.69797 A32 1.64924 -0.00037 -0.00120 -0.08337 -0.08801 1.56123 A33 2.43902 -0.00070 -0.00027 -0.03484 -0.03995 2.39906 A34 1.84917 -0.00015 -0.00012 -0.00985 -0.00910 1.84007 D1 -0.00486 -0.00021 0.00026 0.01053 0.01075 0.00589 D2 -3.14077 -0.00023 0.00034 0.01086 0.01125 -3.12953 D3 3.12485 0.00028 0.00016 0.02056 0.02069 -3.13764 D4 -0.01106 0.00025 0.00025 0.02089 0.02119 0.01013 D5 1.47069 -0.00044 0.00057 0.03369 0.03398 1.50467 D6 -1.66522 -0.00046 0.00065 0.03402 0.03447 -1.63075 D7 0.00408 0.00023 -0.00030 -0.01290 -0.01310 -0.00902 D8 -3.13964 0.00013 -0.00022 -0.00897 -0.00920 3.13435 D9 -3.12509 -0.00028 -0.00021 -0.02332 -0.02348 3.13461 D10 0.01438 -0.00037 -0.00012 -0.01938 -0.01958 -0.00520 D11 -1.43759 0.00032 -0.00027 -0.01448 -0.01470 -1.45229 D12 1.70188 0.00022 -0.00019 -0.01055 -0.01080 1.69108 D13 -1.12334 -0.00013 -0.00041 -0.03044 -0.02992 -1.15327 D14 2.68790 0.00057 0.00045 0.03685 0.03582 2.72372 D15 1.01681 -0.00028 -0.00044 -0.03355 -0.03301 0.98380 D16 -1.45513 0.00042 0.00042 0.03375 0.03273 -1.42240 D17 3.13218 -0.00011 -0.00036 -0.02470 -0.02402 3.10815 D18 0.66023 0.00058 0.00050 0.04260 0.04172 0.70195 D19 -0.00277 0.00008 0.00005 0.00590 0.00594 0.00317 D20 3.13585 0.00011 0.00002 0.00362 0.00379 3.13964 D21 3.13297 0.00011 -0.00004 0.00556 0.00542 3.13839 D22 -0.01160 0.00014 -0.00006 0.00327 0.00327 -0.00832 D23 0.00565 -0.00017 0.00054 -0.05618 -0.05568 -0.05002 D24 -3.11123 -0.00070 0.00040 -0.09161 -0.09125 3.08070 D25 -3.12992 -0.00020 0.00063 -0.05583 -0.05516 3.09811 D26 0.03638 -0.00073 0.00049 -0.09126 -0.09073 -0.05435 D27 0.01192 0.00003 -0.00032 -0.02114 -0.02144 -0.00952 D28 -3.13101 0.00013 -0.00041 -0.02738 -0.02756 3.12462 D29 -1.32562 0.00007 -0.00008 -0.00513 -0.00460 -1.33022 D30 -3.12679 0.00000 -0.00029 -0.01892 -0.01935 3.13705 D31 0.01347 0.00009 -0.00038 -0.02516 -0.02547 -0.01200 D32 1.81886 0.00004 -0.00006 -0.00291 -0.00252 1.81634 D33 0.06195 -0.00126 0.00099 -0.17339 -0.17248 -0.11054 D34 -3.09311 -0.00089 0.00093 -0.15743 -0.15657 3.03350 D35 -3.08270 -0.00122 0.00096 -0.17574 -0.17470 3.02579 D36 0.04543 -0.00085 0.00091 -0.15978 -0.15879 -0.11336 D37 -0.01328 -0.00002 0.00029 0.01984 0.02021 0.00693 D38 3.13215 0.00009 0.00019 0.01700 0.01737 -3.13367 D39 3.12971 -0.00012 0.00038 0.02639 0.02667 -3.12680 D40 -0.00805 -0.00001 0.00028 0.02354 0.02383 0.01578 D41 1.30265 0.00007 -0.00011 -0.00463 -0.00540 1.29725 D42 -1.83511 0.00019 -0.00021 -0.00747 -0.00824 -1.84335 D43 1.10124 -0.00035 -0.00032 -0.02588 -0.02542 1.07582 D44 -1.06447 -0.00041 -0.00038 -0.02961 -0.02964 -1.09411 D45 3.11095 -0.00037 -0.00044 -0.03556 -0.03589 3.07505 D46 0.00514 -0.00011 0.00003 -0.00246 -0.00257 0.00257 D47 -3.13442 -0.00002 -0.00005 -0.00624 -0.00631 -3.14073 D48 -3.14014 -0.00022 0.00013 0.00029 0.00017 -3.13997 D49 0.00349 -0.00013 0.00005 -0.00350 -0.00358 -0.00009 D50 0.01516 0.00013 0.00034 0.02500 0.02383 0.03899 D51 1.87812 -0.00015 -0.00213 -0.14258 -0.14294 1.73517 Item Value Threshold Converged? Maximum Force 0.003179 0.000450 NO RMS Force 0.000572 0.000300 NO Maximum Displacement 0.281134 0.001800 NO RMS Displacement 0.059102 0.001200 NO Predicted change in Energy=-9.030145D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.498316 -0.444858 -0.053253 2 6 0 -0.034717 -0.548627 -0.154984 3 6 0 0.744947 0.715992 -0.055227 4 6 0 -0.018074 1.959323 0.140706 5 6 0 -1.360874 1.970505 0.217000 6 6 0 -2.121823 0.730931 0.115328 7 1 0 -2.054434 -1.380516 -0.124434 8 1 0 0.567713 2.875965 0.228457 9 1 0 -1.920189 2.893965 0.354714 10 1 0 -3.206752 0.798975 0.182994 11 6 0 2.098690 0.753736 -0.131481 12 1 0 2.720581 -0.128807 -0.170469 13 6 0 0.542263 -1.747781 -0.337432 14 1 0 -0.013877 -2.671728 -0.371599 15 16 0 -1.324942 0.157913 -3.492313 16 8 0 -0.648000 1.390416 -3.423665 17 8 0 -2.656133 -0.291113 -3.624400 18 1 0 1.604887 -1.882302 -0.473910 19 1 0 2.663518 1.674293 -0.157101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470796 0.000000 3 C 2.525828 1.488989 0.000000 4 C 2.829986 2.525376 1.471891 0.000000 5 C 2.434317 2.871079 2.466251 1.345013 0.000000 6 C 1.341514 2.462997 2.871878 2.436258 1.458054 7 H 1.090775 2.184544 3.498095 3.920662 3.439032 8 H 3.921186 3.498254 2.185720 1.091365 2.130596 9 H 3.390007 3.958060 3.466204 2.130117 1.088383 10 H 2.126425 3.462957 3.959743 3.393503 2.186527 11 C 3.792255 2.499625 1.356414 2.451166 3.683823 12 H 4.232342 2.787140 2.151765 3.457939 4.606030 13 C 2.437690 1.343191 2.488152 3.779579 4.213665 14 H 2.695154 2.134224 3.486051 4.659303 4.869412 15 S 3.495787 3.647142 4.050858 4.260494 4.128653 16 O 3.930769 3.849712 3.706956 3.664042 3.754881 17 O 3.757296 4.356028 5.031958 5.118578 4.642086 18 H 3.445732 2.137452 2.768740 4.215428 4.910928 19 H 4.671450 3.495976 2.147006 2.713092 4.052583 6 7 8 9 10 6 C 0.000000 7 H 2.126085 0.000000 8 H 3.442031 5.011768 0.000000 9 H 2.185561 4.303347 2.491169 0.000000 10 H 1.089164 2.484458 4.308427 2.464491 0.000000 11 C 4.227785 4.669424 2.641458 4.579121 5.314946 12 H 4.926429 4.936564 3.717880 5.563247 6.009907 13 C 3.666928 2.631176 4.658315 5.299863 4.562009 14 H 4.032198 2.427383 5.610277 5.927773 4.748452 15 S 3.738776 3.773795 4.981373 4.758142 4.178522 16 O 3.889930 4.532223 4.125871 4.260901 4.461502 17 O 3.913519 3.714647 5.938693 5.149727 3.998465 18 H 4.589614 3.710061 4.920381 5.993789 5.547309 19 H 4.885043 5.620676 2.446440 4.770737 5.944907 11 12 13 14 15 11 C 0.000000 12 H 1.080347 0.000000 13 C 2.953382 2.719195 0.000000 14 H 4.031674 3.739540 1.078952 0.000000 15 S 4.834403 5.242433 4.131754 4.411872 0.000000 16 O 4.334530 4.923278 4.559588 5.120374 1.407844 17 O 5.991705 6.392576 4.812045 4.819705 1.411078 18 H 2.703663 2.100379 1.079764 1.803901 4.675161 19 H 1.080330 1.804052 4.030240 5.109046 5.415797 16 17 18 19 16 O 0.000000 17 O 2.626867 0.000000 18 H 4.948458 5.532970 0.000000 19 H 4.660170 6.647080 3.724303 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.525869 -0.426563 1.582000 2 6 0 -1.219087 0.626476 0.824505 3 6 0 -1.819968 0.240455 -0.482025 4 6 0 -1.670762 -1.163230 -0.899000 5 6 0 -1.013935 -2.066525 -0.149536 6 6 0 -0.423448 -1.684663 1.127738 7 1 0 -0.094642 -0.128463 2.538542 8 1 0 -2.130375 -1.435096 -1.850800 9 1 0 -0.900537 -3.101546 -0.466472 10 1 0 0.097609 -2.456523 1.692548 11 6 0 -2.486503 1.117721 -1.273222 12 1 0 -2.719609 2.130830 -0.979243 13 6 0 -1.283043 1.875151 1.315301 14 1 0 -0.883794 2.152294 2.278591 15 16 0 2.221959 0.487573 -0.376143 16 8 0 1.704903 0.067751 -1.616477 17 8 0 3.083201 -0.023611 0.617886 18 1 0 -1.729176 2.701751 0.782769 19 1 0 -2.839956 0.869524 -2.263465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2871994 0.6587594 0.6373223 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 326.4418109425 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997550 -0.067528 0.009870 0.015402 Ang= -8.02 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) = -0.123083213296E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001675635 -0.005957003 -0.000364068 2 6 0.003365171 0.001509959 0.002344355 3 6 0.014483909 -0.001176801 -0.001337919 4 6 0.003115830 0.000235759 -0.001588897 5 6 -0.002052872 0.000834065 0.000150985 6 6 -0.003346779 0.005413009 0.000836608 7 1 -0.000303378 -0.000188974 0.000309050 8 1 -0.000370692 -0.000011553 -0.000673771 9 1 -0.000514952 0.000087161 0.000355965 10 1 -0.000598908 0.000724504 0.000123919 11 6 -0.015155332 -0.001045748 0.001312409 12 1 -0.000956217 0.000615286 -0.002406192 13 6 0.000742263 0.000275726 -0.001564371 14 1 0.000231408 -0.000466429 -0.000757347 15 16 -0.002425067 0.000361940 -0.000516715 16 8 -0.000848342 -0.001092891 -0.000661213 17 8 0.003367245 0.001112538 0.000600229 18 1 0.000197511 -0.000696068 0.001585950 19 1 -0.000606433 -0.000534479 0.002251025 ------------------------------------------------------------------- Cartesian Forces: Max 0.015155332 RMS 0.003257511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016776967 RMS 0.001964766 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 17 16 DE= 3.05D-04 DEPred=-9.03D-04 R=-3.38D-01 Trust test=-3.38D-01 RLast= 6.12D-01 DXMaxT set to 7.00D-01 ITU= -1 1 1 0 0 0 -1 0 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59354. Iteration 1 RMS(Cart)= 0.03471432 RMS(Int)= 0.00124225 Iteration 2 RMS(Cart)= 0.00132137 RMS(Int)= 0.00017175 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00017174 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77940 0.00252 0.00113 0.00000 0.00117 2.78057 R2 2.53509 0.00715 0.00575 0.00000 0.00577 2.54086 R3 2.06127 0.00030 -0.00062 0.00000 -0.00062 2.06065 R4 6.60608 0.00023 -0.15419 0.00000 -0.15432 6.45176 R5 2.81378 -0.00195 -0.00223 0.00000 -0.00213 2.81165 R6 2.53826 0.00139 0.00259 0.00000 0.00259 2.54085 R7 2.78147 0.00073 0.00082 0.00000 0.00087 2.78234 R8 2.56325 -0.01678 -0.01105 0.00000 -0.01105 2.55220 R9 2.54171 0.00258 0.00249 0.00000 0.00249 2.54419 R10 2.06238 -0.00026 -0.00090 0.00000 -0.00090 2.06148 R11 6.92404 0.00043 -0.20677 0.00000 -0.20669 6.71735 R12 2.75532 -0.00020 -0.00248 0.00000 -0.00247 2.75285 R13 2.05675 0.00038 0.00121 0.00000 0.00121 2.05796 R14 2.05822 0.00065 0.00090 0.00000 0.00090 2.05913 R15 2.04156 -0.00097 -0.00036 0.00000 -0.00036 2.04120 R16 2.04153 -0.00083 -0.00016 0.00000 -0.00016 2.04136 R17 2.03892 0.00030 0.00074 0.00000 0.00074 2.03966 R18 2.04046 0.00008 -0.00006 0.00000 -0.00006 2.04040 R19 2.66044 -0.00131 -0.00216 0.00000 -0.00227 2.65817 R20 2.66655 -0.00359 -0.00626 0.00000 -0.00626 2.66029 A1 2.13298 -0.00032 0.00046 0.00000 0.00042 2.13340 A2 2.02897 0.00039 0.00310 0.00000 0.00317 2.03213 A3 1.46537 0.00015 0.00763 0.00000 0.00756 1.47293 A4 2.12124 -0.00007 -0.00360 0.00000 -0.00361 2.11763 A5 1.56635 -0.00045 -0.01561 0.00000 -0.01553 1.55081 A6 1.68001 0.00044 0.00388 0.00000 0.00389 1.68390 A7 2.04486 -0.00056 -0.00080 0.00000 -0.00079 2.04406 A8 2.09421 0.00118 0.00082 0.00000 0.00082 2.09503 A9 2.14410 -0.00062 -0.00002 0.00000 -0.00003 2.14408 A10 2.04306 0.00165 0.00083 0.00000 0.00085 2.04391 A11 2.14415 -0.00142 -0.00050 0.00000 -0.00051 2.14364 A12 2.09596 -0.00023 -0.00032 0.00000 -0.00033 2.09563 A13 2.13189 0.00039 0.00088 0.00000 0.00086 2.13275 A14 2.02855 0.00021 0.00242 0.00000 0.00244 2.03100 A15 1.39841 0.00010 0.01168 0.00000 0.01180 1.41021 A16 2.12271 -0.00061 -0.00328 0.00000 -0.00329 2.11943 A17 1.45537 0.00020 0.00182 0.00000 0.00186 1.45723 A18 1.87644 -0.00022 -0.01701 0.00000 -0.01712 1.85932 A19 2.10600 -0.00039 -0.00083 0.00000 -0.00079 2.10520 A20 2.12619 0.00060 -0.00123 0.00000 -0.00125 2.12495 A21 2.05100 -0.00021 0.00205 0.00000 0.00204 2.05303 A22 2.10753 -0.00077 -0.00055 0.00000 -0.00049 2.10703 A23 2.12414 0.00110 -0.00082 0.00000 -0.00085 2.12329 A24 2.05152 -0.00033 0.00137 0.00000 0.00135 2.05286 A25 2.15772 -0.00020 -0.00314 0.00000 -0.00314 2.15459 A26 2.14939 -0.00026 -0.00283 0.00000 -0.00282 2.14657 A27 1.97607 0.00046 0.00593 0.00000 0.00594 1.98201 A28 2.15004 0.00037 -0.00229 0.00000 -0.00225 2.14779 A29 2.15452 0.00036 -0.00202 0.00000 -0.00198 2.15253 A30 1.97858 -0.00073 0.00420 0.00000 0.00424 1.98282 A31 1.69797 0.00063 0.00718 0.00000 0.00734 1.70531 A32 1.56123 -0.00046 0.05224 0.00000 0.05309 1.61432 A33 2.39906 0.00024 0.02371 0.00000 0.02487 2.42393 A34 1.84007 -0.00010 0.00540 0.00000 0.00517 1.84524 D1 0.00589 -0.00010 -0.00638 0.00000 -0.00637 -0.00048 D2 -3.12953 -0.00001 -0.00667 0.00000 -0.00668 -3.13621 D3 -3.13764 0.00004 -0.01228 0.00000 -0.01227 3.13327 D4 0.01013 0.00013 -0.01257 0.00000 -0.01259 -0.00246 D5 1.50467 -0.00049 -0.02017 0.00000 -0.02011 1.48456 D6 -1.63075 -0.00040 -0.02046 0.00000 -0.02042 -1.65117 D7 -0.00902 0.00020 0.00777 0.00000 0.00775 -0.00128 D8 3.13435 0.00008 0.00546 0.00000 0.00546 3.13981 D9 3.13461 0.00006 0.01394 0.00000 0.01393 -3.13464 D10 -0.00520 -0.00007 0.01162 0.00000 0.01164 0.00644 D11 -1.45229 0.00029 0.00873 0.00000 0.00872 -1.44357 D12 1.69108 0.00016 0.00641 0.00000 0.00643 1.69751 D13 -1.15327 0.00054 0.01776 0.00000 0.01755 -1.13571 D14 2.72372 0.00030 -0.02126 0.00000 -0.02092 2.70279 D15 0.98380 0.00026 0.01959 0.00000 0.01937 1.00317 D16 -1.42240 0.00002 -0.01943 0.00000 -0.01910 -1.44151 D17 3.10815 0.00016 0.01426 0.00000 0.01403 3.12218 D18 0.70195 -0.00008 -0.02476 0.00000 -0.02445 0.67750 D19 0.00317 -0.00016 -0.00352 0.00000 -0.00352 -0.00036 D20 3.13964 0.00003 -0.00225 0.00000 -0.00229 3.13735 D21 3.13839 -0.00024 -0.00322 0.00000 -0.00320 3.13519 D22 -0.00832 -0.00006 -0.00194 0.00000 -0.00196 -0.01028 D23 -0.05002 0.00053 0.03305 0.00000 0.03306 -0.01697 D24 3.08070 0.00137 0.05416 0.00000 0.05417 3.13487 D25 3.09811 0.00062 0.03274 0.00000 0.03273 3.13084 D26 -0.05435 0.00146 0.05385 0.00000 0.05384 -0.00051 D27 -0.00952 0.00033 0.01272 0.00000 0.01272 0.00320 D28 3.12462 0.00035 0.01636 0.00000 0.01630 3.14092 D29 -1.33022 0.00014 0.00273 0.00000 0.00258 -1.32764 D30 3.13705 0.00015 0.01149 0.00000 0.01152 -3.13462 D31 -0.01200 0.00017 0.01512 0.00000 0.01510 0.00310 D32 1.81634 -0.00004 0.00149 0.00000 0.00138 1.81773 D33 -0.11054 0.00199 0.10238 0.00000 0.10239 -0.00814 D34 3.03350 0.00180 0.09293 0.00000 0.09295 3.12645 D35 3.02579 0.00219 0.10369 0.00000 0.10367 3.12946 D36 -0.11336 0.00199 0.09425 0.00000 0.09423 -0.01913 D37 0.00693 -0.00026 -0.01200 0.00000 -0.01202 -0.00508 D38 -3.13367 -0.00022 -0.01031 0.00000 -0.01036 3.13916 D39 -3.12680 -0.00028 -0.01583 0.00000 -0.01580 3.14058 D40 0.01578 -0.00025 -0.01414 0.00000 -0.01414 0.00164 D41 1.29725 -0.00011 0.00321 0.00000 0.00336 1.30062 D42 -1.84335 -0.00007 0.00489 0.00000 0.00503 -1.83832 D43 1.07582 -0.00058 0.01509 0.00000 0.01491 1.09073 D44 -1.09411 -0.00091 0.01759 0.00000 0.01753 -1.07658 D45 3.07505 -0.00032 0.02130 0.00000 0.02129 3.09634 D46 0.00257 -0.00002 0.00152 0.00000 0.00156 0.00413 D47 -3.14073 0.00010 0.00375 0.00000 0.00375 -3.13698 D48 -3.13997 -0.00006 -0.00010 0.00000 -0.00004 -3.14001 D49 -0.00009 0.00006 0.00212 0.00000 0.00216 0.00207 D50 0.03899 -0.00022 -0.01414 0.00000 -0.01380 0.02519 D51 1.73517 -0.00014 0.08484 0.00000 0.08446 1.81964 Item Value Threshold Converged? Maximum Force 0.016777 0.000450 NO RMS Force 0.001965 0.000300 NO Maximum Displacement 0.166570 0.001800 NO RMS Displacement 0.035073 0.001200 NO Predicted change in Energy=-2.695341D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495214 -0.449428 -0.061495 2 6 0 -0.030692 -0.552853 -0.159180 3 6 0 0.746127 0.712840 -0.068010 4 6 0 -0.018784 1.958028 0.111517 5 6 0 -1.362461 1.968794 0.195295 6 6 0 -2.121542 0.728835 0.103624 7 1 0 -2.053907 -1.382769 -0.137752 8 1 0 0.562750 2.878625 0.177521 9 1 0 -1.920826 2.893978 0.330339 10 1 0 -3.206967 0.794678 0.173181 11 6 0 2.094305 0.751019 -0.138645 12 1 0 2.709362 -0.128785 -0.258613 13 6 0 0.549270 -1.753764 -0.330342 14 1 0 -0.010174 -2.675044 -0.387283 15 16 0 -1.339074 0.181134 -3.413250 16 8 0 -0.642282 1.401071 -3.343437 17 8 0 -2.652666 -0.279391 -3.623469 18 1 0 1.617002 -1.890353 -0.414664 19 1 0 2.660241 1.669666 -0.086405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471416 0.000000 3 C 2.524781 1.487863 0.000000 4 C 2.829422 2.525459 1.472350 0.000000 5 C 2.435439 2.873667 2.468379 1.346329 0.000000 6 C 1.344565 2.466463 2.872846 2.435687 1.456746 7 H 1.090448 2.186920 3.498090 3.919794 3.438313 8 H 3.920240 3.498654 2.187359 1.090888 2.129448 9 H 3.393088 3.961424 3.468240 2.131115 1.089024 10 H 2.129078 3.466270 3.961291 3.394363 2.186605 11 C 3.785720 2.493214 1.350567 2.446344 3.680180 12 H 4.221389 2.774458 2.144517 3.454644 4.602783 13 C 2.439976 1.344559 2.488313 3.780916 4.217635 14 H 2.695339 2.134514 3.485926 4.659854 4.871685 15 S 3.414126 3.583235 3.977614 4.162272 4.027142 16 O 3.863028 3.785677 3.623502 3.554667 3.655625 17 O 3.749169 4.353254 5.017729 5.088566 4.615401 18 H 3.447736 2.137540 2.766804 4.214582 4.913478 19 H 4.664654 3.490846 2.140021 2.701759 4.043633 6 7 8 9 10 6 C 0.000000 7 H 2.126431 0.000000 8 H 3.439838 5.010566 0.000000 9 H 2.186214 4.304345 2.488321 0.000000 10 H 1.089643 2.483447 4.307392 2.466965 0.000000 11 C 4.222861 4.664838 2.640517 4.575314 5.310615 12 H 4.919793 4.927049 3.720573 5.560809 6.003514 13 C 3.672174 2.636523 4.660164 5.304656 4.566992 14 H 4.035500 2.430861 5.611639 5.931238 4.751062 15 S 3.644261 3.699414 4.877195 4.659659 4.089982 16 O 3.810819 4.474244 4.004049 4.166543 4.394534 17 O 3.897414 3.704885 5.895718 5.122350 3.984399 18 H 4.594070 3.716166 4.919886 5.996756 5.552084 19 H 4.877164 5.616332 2.435305 4.760126 5.937771 11 12 13 14 15 11 C 0.000000 12 H 1.080158 0.000000 13 C 2.949206 2.704016 0.000000 14 H 4.028469 3.727716 1.079341 0.000000 15 S 4.778693 5.141752 4.100487 4.368090 0.000000 16 O 4.264055 4.805217 4.522335 5.074753 1.406641 17 O 5.978250 6.332162 4.823987 4.816100 1.407764 18 H 2.698305 2.078636 1.079731 1.806707 4.692650 19 H 1.080243 1.807344 4.029339 5.108635 5.410929 16 17 18 19 16 O 0.000000 17 O 2.635150 0.000000 18 H 4.951317 5.578681 0.000000 19 H 4.646188 6.673577 3.724223 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.481913 -0.295208 1.610002 2 6 0 -1.210789 0.678368 0.781779 3 6 0 -1.807820 0.177963 -0.485851 4 6 0 -1.616544 -1.247564 -0.800653 5 6 0 -0.937104 -2.077127 0.013465 6 6 0 -0.351349 -1.584956 1.253129 7 1 0 -0.042079 0.085188 2.532457 8 1 0 -2.059748 -1.601673 -1.732432 9 1 0 -0.801913 -3.130973 -0.225504 10 1 0 0.191959 -2.297633 1.872991 11 6 0 -2.504055 0.969859 -1.329763 12 1 0 -2.686503 2.018823 -1.147746 13 6 0 -1.308913 1.959382 1.178283 14 1 0 -0.885477 2.323990 2.101723 15 16 0 2.159051 0.461864 -0.416918 16 8 0 1.627515 -0.045051 -1.616562 17 8 0 3.097750 0.094684 0.565844 18 1 0 -1.825204 2.718474 0.609916 19 1 0 -2.927041 0.612599 -2.257326 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2989231 0.6733337 0.6516858 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 327.5641239223 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999595 -0.027460 0.004233 0.006167 Ang= -3.26 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999137 0.040113 -0.005638 -0.009228 Ang= 4.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128855660490E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000289448 -0.002792183 -0.001311491 2 6 0.002239361 -0.000322570 0.000113877 3 6 0.008080074 -0.000578949 -0.000217727 4 6 0.001122877 0.000163200 0.000523481 5 6 -0.000400075 0.001251513 0.000222904 6 6 -0.002022881 0.001960014 0.000695124 7 1 -0.000032510 -0.000392413 0.000665047 8 1 -0.000021469 -0.000002452 -0.000420257 9 1 -0.000393655 -0.000228024 -0.000080578 10 1 -0.000233386 0.000628684 0.000128846 11 6 -0.008976514 -0.000589386 0.000183102 12 1 0.000000458 0.000627246 -0.000081647 13 6 -0.000410042 0.001619467 0.000320926 14 1 0.000635436 -0.000393664 -0.000227917 15 16 0.000211108 0.000251668 -0.000568359 16 8 -0.001386271 -0.000865640 -0.000824470 17 8 0.001276539 0.001012664 0.000532510 18 1 -0.000044822 -0.000751714 0.000103045 19 1 0.000066323 -0.000597461 0.000243583 ------------------------------------------------------------------- Cartesian Forces: Max 0.008976514 RMS 0.001807357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008927838 RMS 0.001032753 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 16 18 ITU= 0 -1 1 1 0 0 0 -1 0 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00126 0.00576 0.01592 0.01684 0.01767 Eigenvalues --- 0.01900 0.02081 0.02179 0.02298 0.02624 Eigenvalues --- 0.02857 0.03807 0.03930 0.04221 0.04430 Eigenvalues --- 0.04943 0.06556 0.07524 0.08869 0.10977 Eigenvalues --- 0.13731 0.15989 0.16001 0.16003 0.16028 Eigenvalues --- 0.16058 0.16180 0.16908 0.18613 0.20023 Eigenvalues --- 0.23098 0.24964 0.25002 0.33642 0.33707 Eigenvalues --- 0.33721 0.33726 0.35386 0.37075 0.37160 Eigenvalues --- 0.37223 0.37229 0.39877 0.40630 0.43329 Eigenvalues --- 0.45169 0.46461 0.46838 0.58554 0.74180 Eigenvalues --- 0.84810 RFO step: Lambda=-3.42611121D-04 EMin= 1.25782006D-03 Quartic linear search produced a step of -0.00005. Iteration 1 RMS(Cart)= 0.02615087 RMS(Int)= 0.00149415 Iteration 2 RMS(Cart)= 0.00150775 RMS(Int)= 0.00022877 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00022877 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78057 0.00155 0.00000 0.00247 0.00241 2.78299 R2 2.54086 0.00359 0.00000 0.00535 0.00534 2.54620 R3 2.06065 0.00031 0.00000 0.00077 0.00077 2.06142 R4 6.45176 0.00036 -0.00001 0.16020 0.16031 6.61208 R5 2.81165 -0.00073 0.00000 0.00051 0.00036 2.81201 R6 2.54085 -0.00037 0.00000 0.00019 0.00019 2.54104 R7 2.78234 0.00068 0.00000 0.00170 0.00162 2.78395 R8 2.55220 -0.00893 0.00000 -0.00817 -0.00817 2.54403 R9 2.54419 0.00104 0.00000 0.00161 0.00164 2.54584 R10 2.06148 -0.00004 0.00000 0.00016 0.00016 2.06164 R11 6.71735 0.00059 -0.00001 0.21544 0.21537 6.93272 R12 2.75285 0.00039 0.00000 0.00188 0.00190 2.75475 R13 2.05796 0.00000 0.00000 0.00013 0.00013 2.05809 R14 2.05913 0.00028 0.00000 0.00053 0.00053 2.05966 R15 2.04120 -0.00050 0.00000 -0.00009 -0.00009 2.04112 R16 2.04136 -0.00046 0.00000 0.00001 0.00001 2.04138 R17 2.03966 0.00002 0.00000 0.00026 0.00026 2.03992 R18 2.04040 0.00004 0.00000 0.00043 0.00043 2.04082 R19 2.65817 -0.00136 0.00000 0.00059 0.00072 2.65889 R20 2.66029 -0.00160 0.00000 -0.00084 -0.00084 2.65945 A1 2.13340 -0.00022 0.00000 -0.00012 -0.00007 2.13332 A2 2.03213 0.00016 0.00000 -0.00183 -0.00195 2.03019 A3 1.47293 0.00007 0.00000 -0.00759 -0.00751 1.46542 A4 2.11763 0.00006 0.00000 0.00199 0.00204 2.11967 A5 1.55081 -0.00032 0.00000 0.01662 0.01649 1.56730 A6 1.68390 0.00055 0.00000 -0.00640 -0.00637 1.67753 A7 2.04406 -0.00029 0.00000 -0.00049 -0.00048 2.04358 A8 2.09503 0.00065 0.00000 0.00170 0.00170 2.09673 A9 2.14408 -0.00035 0.00000 -0.00121 -0.00122 2.14286 A10 2.04391 0.00083 0.00000 0.00093 0.00091 2.04482 A11 2.14364 -0.00080 0.00000 -0.00182 -0.00181 2.14183 A12 2.09563 -0.00003 0.00000 0.00090 0.00091 2.09653 A13 2.13275 0.00020 0.00000 0.00060 0.00062 2.13338 A14 2.03100 0.00006 0.00000 -0.00148 -0.00151 2.02949 A15 1.41021 0.00013 0.00000 -0.01120 -0.01134 1.39887 A16 2.11943 -0.00026 0.00000 0.00087 0.00088 2.12031 A17 1.45723 0.00002 0.00000 -0.00074 -0.00077 1.45646 A18 1.85932 -0.00016 0.00000 0.01452 0.01466 1.87398 A19 2.10520 -0.00017 0.00000 -0.00043 -0.00047 2.10474 A20 2.12495 0.00055 0.00000 0.00253 0.00254 2.12749 A21 2.05303 -0.00038 0.00000 -0.00209 -0.00207 2.05096 A22 2.10703 -0.00035 0.00000 -0.00045 -0.00054 2.10650 A23 2.12329 0.00082 0.00000 0.00313 0.00318 2.12647 A24 2.05286 -0.00047 0.00000 -0.00269 -0.00264 2.05022 A25 2.15459 0.00025 0.00000 0.00168 0.00168 2.15626 A26 2.14657 0.00022 0.00000 0.00186 0.00186 2.14843 A27 1.98201 -0.00048 0.00000 -0.00354 -0.00354 1.97848 A28 2.14779 0.00054 0.00000 0.00208 0.00208 2.14987 A29 2.15253 0.00048 0.00000 0.00195 0.00195 2.15448 A30 1.98282 -0.00102 0.00000 -0.00406 -0.00406 1.97876 A31 1.70531 0.00056 0.00000 -0.00729 -0.00739 1.69791 A32 1.61432 -0.00043 0.00000 -0.05350 -0.05430 1.56001 A33 2.42393 -0.00037 0.00000 -0.01428 -0.01597 2.40796 A34 1.84524 -0.00012 0.00000 -0.00525 -0.00502 1.84023 D1 -0.00048 -0.00016 0.00000 0.00707 0.00706 0.00658 D2 -3.13621 -0.00014 0.00000 0.00712 0.00714 -3.12907 D3 3.13327 0.00018 0.00000 0.01126 0.01125 -3.13867 D4 -0.00246 0.00020 0.00000 0.01131 0.01132 0.00886 D5 1.48456 -0.00046 0.00000 0.02203 0.02192 1.50648 D6 -1.65117 -0.00044 0.00000 0.02208 0.02199 -1.62918 D7 -0.00128 0.00021 0.00000 -0.00697 -0.00694 -0.00821 D8 3.13981 0.00011 0.00000 -0.00427 -0.00427 3.13554 D9 -3.13464 -0.00014 0.00000 -0.01135 -0.01132 3.13722 D10 0.00644 -0.00025 0.00000 -0.00864 -0.00865 -0.00221 D11 -1.44357 0.00030 0.00000 -0.00859 -0.00855 -1.45212 D12 1.69751 0.00020 0.00000 -0.00589 -0.00589 1.69163 D13 -1.13571 0.00012 0.00000 -0.01790 -0.01759 -1.15330 D14 2.70279 0.00048 0.00000 0.01262 0.01208 2.71487 D15 1.00317 -0.00007 0.00000 -0.01952 -0.01919 0.98398 D16 -1.44151 0.00029 0.00000 0.01100 0.01047 -1.43103 D17 3.12218 -0.00002 0.00000 -0.01580 -0.01546 3.10672 D18 0.67750 0.00034 0.00000 0.01472 0.01421 0.69171 D19 -0.00036 -0.00002 0.00000 0.00092 0.00091 0.00055 D20 3.13735 0.00008 0.00000 0.00421 0.00425 -3.14158 D21 3.13519 -0.00004 0.00000 0.00089 0.00085 3.13604 D22 -0.01028 0.00006 0.00000 0.00418 0.00418 -0.00610 D23 -0.01697 0.00011 0.00000 -0.00296 -0.00297 -0.01994 D24 3.13487 0.00014 0.00000 -0.00003 -0.00004 3.13483 D25 3.13084 0.00013 0.00000 -0.00291 -0.00290 3.12794 D26 -0.00051 0.00016 0.00000 0.00002 0.00003 -0.00048 D27 0.00320 0.00015 0.00000 -0.00945 -0.00945 -0.00624 D28 3.14092 0.00022 0.00000 -0.01166 -0.01159 3.12933 D29 -1.32764 0.00010 0.00000 -0.00064 -0.00045 -1.32809 D30 -3.13462 0.00006 0.00000 -0.01264 -0.01269 3.13588 D31 0.00310 0.00013 0.00000 -0.01485 -0.01483 -0.01174 D32 1.81773 0.00001 0.00000 -0.00383 -0.00370 1.81403 D33 -0.00814 0.00007 0.00000 0.00510 0.00508 -0.00306 D34 3.12645 0.00021 0.00000 0.00548 0.00546 3.13192 D35 3.12946 0.00017 0.00000 0.00849 0.00852 3.13797 D36 -0.01913 0.00031 0.00000 0.00887 0.00890 -0.01024 D37 -0.00508 -0.00011 0.00000 0.01012 0.01014 0.00506 D38 3.13916 -0.00003 0.00000 0.00612 0.00617 -3.13785 D39 3.14058 -0.00018 0.00000 0.01245 0.01240 -3.13021 D40 0.00164 -0.00010 0.00000 0.00844 0.00843 0.01007 D41 1.30062 0.00000 0.00000 -0.00418 -0.00439 1.29623 D42 -1.83832 0.00008 0.00000 -0.00819 -0.00836 -1.84668 D43 1.09073 -0.00045 0.00000 -0.01581 -0.01557 1.07516 D44 -1.07658 -0.00063 0.00000 -0.01942 -0.01931 -1.09589 D45 3.09634 -0.00035 0.00000 -0.02077 -0.02073 3.07561 D46 0.00413 -0.00008 0.00000 -0.00177 -0.00181 0.00232 D47 -3.13698 0.00002 0.00000 -0.00438 -0.00436 -3.14134 D48 -3.14001 -0.00015 0.00000 0.00208 0.00199 -3.13802 D49 0.00207 -0.00005 0.00000 -0.00052 -0.00056 0.00151 D50 0.02519 -0.00001 0.00000 0.01401 0.01353 0.03872 D51 1.81964 -0.00015 0.00000 -0.08460 -0.08425 1.73539 Item Value Threshold Converged? Maximum Force 0.008928 0.000450 NO RMS Force 0.001033 0.000300 NO Maximum Displacement 0.161618 0.001800 NO RMS Displacement 0.027319 0.001200 NO Predicted change in Energy=-1.831889D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.497199 -0.443670 -0.050993 2 6 0 -0.031865 -0.548450 -0.154151 3 6 0 0.746530 0.715907 -0.055129 4 6 0 -0.015875 1.961596 0.138081 5 6 0 -1.360700 1.976116 0.216711 6 6 0 -2.123050 0.737530 0.117928 7 1 0 -2.055174 -1.378302 -0.122392 8 1 0 0.569642 2.878424 0.220669 9 1 0 -1.919035 2.900742 0.356201 10 1 0 -3.208419 0.808285 0.187930 11 6 0 2.089971 0.751420 -0.134383 12 1 0 2.703175 -0.127030 -0.272037 13 6 0 0.547944 -1.747844 -0.336868 14 1 0 -0.009381 -2.670343 -0.397380 15 16 0 -1.327090 0.152875 -3.494527 16 8 0 -0.649958 1.384504 -3.428961 17 8 0 -2.651001 -0.306499 -3.624089 18 1 0 1.615398 -1.885541 -0.425688 19 1 0 2.660554 1.666561 -0.071990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472693 0.000000 3 C 2.525660 1.488053 0.000000 4 C 2.831144 2.527051 1.473205 0.000000 5 C 2.438373 2.876938 2.470312 1.347199 0.000000 6 C 1.347389 2.469985 2.874875 2.436992 1.457749 7 H 1.090857 2.187108 3.498539 3.921926 3.442296 8 H 3.921982 3.499395 2.187198 1.090974 2.130820 9 H 3.395416 3.964694 3.471013 2.133445 1.089096 10 H 2.133717 3.471058 3.963487 3.394841 2.186029 11 C 3.781929 2.488421 1.346245 2.444044 3.678352 12 H 4.218088 2.769826 2.141507 3.453084 4.601867 13 C 2.442377 1.344660 2.487746 3.781986 4.221048 14 H 2.700307 2.135906 3.486434 4.662791 4.877781 15 S 3.498961 3.650695 4.055411 4.264574 4.135048 16 O 3.933282 3.852627 3.712135 3.668636 3.761129 17 O 3.757272 4.354181 5.032496 5.122702 4.650479 18 H 3.450746 2.138930 2.767630 4.216557 4.917543 19 H 4.662664 3.487426 2.137175 2.700824 4.043471 6 7 8 9 10 6 C 0.000000 7 H 2.130517 0.000000 8 H 3.441594 5.012690 0.000000 9 H 2.185837 4.307877 2.492464 0.000000 10 H 1.089923 2.491473 4.308165 2.463575 0.000000 11 C 4.220592 4.660266 2.638486 4.575192 5.308488 12 H 4.918534 4.922393 3.718532 5.561197 6.002776 13 C 3.676701 2.637950 4.659793 5.308077 4.573781 14 H 4.043109 2.435212 5.613026 5.937310 4.762067 15 S 3.745024 3.774374 4.982859 4.767523 4.186819 16 O 3.894740 4.532232 4.127835 4.270479 4.467623 17 O 3.920641 3.710210 5.941249 5.163805 4.010605 18 H 4.599132 3.717846 4.920035 6.001006 5.558996 19 H 4.876683 5.613539 2.434374 4.762267 5.937090 11 12 13 14 15 11 C 0.000000 12 H 1.080113 0.000000 13 C 2.943666 2.697455 0.000000 14 H 4.023047 3.720498 1.079479 0.000000 15 S 4.829609 5.167767 4.135129 4.393089 0.000000 16 O 4.331542 4.847103 4.561536 5.103196 1.407024 17 O 5.981142 6.319467 4.807967 4.793492 1.407321 18 H 2.695115 2.073458 1.079958 1.804611 4.714991 19 H 1.080250 1.805216 4.023859 5.103250 5.468666 16 17 18 19 16 O 0.000000 17 O 2.627116 0.000000 18 H 4.984444 5.561053 0.000000 19 H 4.723167 6.687526 3.719527 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.529079 -0.411573 1.585158 2 6 0 -1.218871 0.638864 0.817309 3 6 0 -1.821222 0.241940 -0.484201 4 6 0 -1.675842 -1.166565 -0.890786 5 6 0 -1.022697 -2.069302 -0.133545 6 6 0 -0.431225 -1.679739 1.140595 7 1 0 -0.094660 -0.107563 2.538482 8 1 0 -2.132981 -1.444536 -1.841565 9 1 0 -0.915545 -3.108556 -0.441113 10 1 0 0.085641 -2.450905 1.711635 11 6 0 -2.477142 1.109816 -1.277255 12 1 0 -2.618961 2.152209 -1.032413 13 6 0 -1.278995 1.894577 1.294469 14 1 0 -0.855056 2.186964 2.243184 15 16 0 2.226036 0.476974 -0.380179 16 8 0 1.708697 0.048753 -1.616586 17 8 0 3.081256 -0.016764 0.622505 18 1 0 -1.765039 2.706433 0.773931 19 1 0 -2.909171 0.830343 -2.227090 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2865772 0.6587187 0.6364607 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 326.4170806111 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999296 -0.035511 0.005939 0.010536 Ang= -4.30 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) = -0.131325869008E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000508927 -0.000031376 -0.000585256 2 6 0.000973366 -0.000298937 0.000072242 3 6 0.002744179 -0.000423571 -0.000147872 4 6 -0.000046245 -0.000049490 0.000786287 5 6 0.000546554 0.000228492 0.000077029 6 6 0.000138554 -0.000608252 0.000141534 7 1 -0.000069309 0.000205793 0.000384333 8 1 -0.000223123 -0.000015912 -0.000639833 9 1 -0.000099285 -0.000233781 -0.000066123 10 1 0.000142644 0.000172584 0.000061746 11 6 -0.003670255 -0.000152391 0.000022791 12 1 0.000158059 0.000383297 0.000029711 13 6 -0.000628189 0.001450738 0.000509968 14 1 0.000423380 -0.000154208 -0.000291008 15 16 0.000554243 0.000998986 -0.000225199 16 8 -0.000726128 -0.000750403 -0.000641100 17 8 0.000262948 0.000128549 0.000293031 18 1 -0.000139149 -0.000477627 0.000099183 19 1 0.000166683 -0.000372491 0.000118535 ------------------------------------------------------------------- Cartesian Forces: Max 0.003670255 RMS 0.000746023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003352349 RMS 0.000410048 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 17 16 18 19 DE= -2.47D-04 DEPred=-1.83D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 2.98D-01 DXNew= 1.1772D+00 8.9521D-01 Trust test= 1.35D+00 RLast= 2.98D-01 DXMaxT set to 8.95D-01 ITU= 1 0 -1 1 1 0 0 0 -1 0 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00086 0.00563 0.01592 0.01671 0.01745 Eigenvalues --- 0.01977 0.02097 0.02179 0.02303 0.02652 Eigenvalues --- 0.02862 0.03735 0.03911 0.04245 0.04411 Eigenvalues --- 0.04999 0.06475 0.07571 0.08893 0.10948 Eigenvalues --- 0.12912 0.15963 0.15998 0.16002 0.16009 Eigenvalues --- 0.16077 0.16094 0.16997 0.18515 0.20038 Eigenvalues --- 0.23126 0.24999 0.25034 0.33645 0.33708 Eigenvalues --- 0.33722 0.33777 0.35298 0.37129 0.37158 Eigenvalues --- 0.37224 0.37229 0.39874 0.40781 0.43308 Eigenvalues --- 0.45243 0.46361 0.50197 0.58618 0.73046 Eigenvalues --- 0.78156 RFO step: Lambda=-1.11759892D-04 EMin= 8.57352243D-04 Quartic linear search produced a step of 0.79483. Iteration 1 RMS(Cart)= 0.03006002 RMS(Int)= 0.00996484 Iteration 2 RMS(Cart)= 0.00995585 RMS(Int)= 0.00057895 Iteration 3 RMS(Cart)= 0.00002624 RMS(Int)= 0.00057839 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00057839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78299 0.00018 0.00192 -0.00115 0.00065 2.78364 R2 2.54620 -0.00050 0.00424 -0.00679 -0.00257 2.54363 R3 2.06142 -0.00017 0.00061 -0.00125 -0.00064 2.06078 R4 6.61208 0.00022 0.12742 0.09781 0.22543 6.83751 R5 2.81201 -0.00066 0.00028 -0.00040 -0.00051 2.81150 R6 2.54104 -0.00092 0.00015 -0.00160 -0.00145 2.53959 R7 2.78395 -0.00006 0.00129 -0.00076 0.00029 2.78425 R8 2.54403 -0.00335 -0.00649 0.00006 -0.00643 2.53760 R9 2.54584 -0.00047 0.00131 -0.00323 -0.00179 2.54405 R10 2.06164 -0.00018 0.00013 -0.00078 -0.00065 2.06099 R11 6.93272 0.00039 0.17118 0.13101 0.30210 7.23482 R12 2.75475 -0.00004 0.00151 -0.00013 0.00149 2.75623 R13 2.05809 -0.00016 0.00011 -0.00085 -0.00074 2.05735 R14 2.05966 -0.00013 0.00042 -0.00118 -0.00076 2.05890 R15 2.04112 -0.00023 -0.00007 -0.00025 -0.00032 2.04080 R16 2.04138 -0.00022 0.00001 -0.00035 -0.00034 2.04104 R17 2.03992 -0.00007 0.00021 -0.00036 -0.00015 2.03977 R18 2.04082 -0.00008 0.00034 -0.00037 -0.00003 2.04080 R19 2.65889 -0.00109 0.00058 -0.00274 -0.00186 2.65703 R20 2.65945 -0.00032 -0.00066 -0.00017 -0.00084 2.65861 A1 2.13332 -0.00009 -0.00006 -0.00107 -0.00103 2.13230 A2 2.03019 0.00015 -0.00155 0.00236 0.00050 2.03069 A3 1.46542 0.00014 -0.00597 -0.00374 -0.00952 1.45590 A4 2.11967 -0.00006 0.00162 -0.00129 0.00053 2.12020 A5 1.56730 -0.00021 0.01310 0.01095 0.02367 1.59097 A6 1.67753 0.00029 -0.00506 -0.00584 -0.01072 1.66680 A7 2.04358 -0.00003 -0.00038 0.00057 0.00026 2.04384 A8 2.09673 0.00007 0.00135 -0.00105 0.00027 2.09700 A9 2.14286 -0.00004 -0.00097 0.00048 -0.00053 2.14233 A10 2.04482 0.00013 0.00072 -0.00003 0.00064 2.04546 A11 2.14183 -0.00011 -0.00144 0.00067 -0.00074 2.14109 A12 2.09653 -0.00002 0.00072 -0.00064 0.00010 2.09663 A13 2.13338 -0.00009 0.00049 -0.00192 -0.00138 2.13200 A14 2.02949 0.00014 -0.00120 0.00192 0.00061 2.03009 A15 1.39887 0.00026 -0.00901 -0.00636 -0.01575 1.38312 A16 2.12031 -0.00005 0.00070 0.00003 0.00078 2.12109 A17 1.45646 -0.00008 -0.00061 0.00018 -0.00049 1.45597 A18 1.87398 -0.00032 0.01165 0.00157 0.01356 1.88754 A19 2.10474 0.00003 -0.00037 0.00110 0.00065 2.10539 A20 2.12749 0.00020 0.00202 0.00052 0.00257 2.13006 A21 2.05096 -0.00023 -0.00165 -0.00161 -0.00323 2.04773 A22 2.10650 0.00005 -0.00043 0.00132 0.00067 2.10716 A23 2.12647 0.00017 0.00253 -0.00047 0.00217 2.12863 A24 2.05022 -0.00022 -0.00210 -0.00085 -0.00284 2.04738 A25 2.15626 0.00026 0.00133 0.00239 0.00372 2.15998 A26 2.14843 0.00020 0.00148 0.00195 0.00343 2.15186 A27 1.97848 -0.00046 -0.00281 -0.00432 -0.00713 1.97134 A28 2.14987 0.00032 0.00165 0.00195 0.00360 2.15348 A29 2.15448 0.00033 0.00155 0.00247 0.00402 2.15850 A30 1.97876 -0.00065 -0.00322 -0.00439 -0.00762 1.97114 A31 1.69791 0.00040 -0.00588 -0.00388 -0.00981 1.68811 A32 1.56001 -0.00043 -0.04316 -0.03414 -0.07876 1.48126 A33 2.40796 -0.00008 -0.01270 0.00212 -0.01499 2.39297 A34 1.84023 -0.00031 -0.00399 -0.00341 -0.00701 1.83322 D1 0.00658 -0.00016 0.00561 0.00054 0.00615 0.01273 D2 -3.12907 -0.00014 0.00567 0.00006 0.00580 -3.12328 D3 -3.13867 0.00008 0.00894 0.00284 0.01173 -3.12694 D4 0.00886 0.00010 0.00900 0.00236 0.01138 0.02024 D5 1.50648 -0.00030 0.01742 0.01136 0.02843 1.53490 D6 -1.62918 -0.00028 0.01748 0.01088 0.02808 -1.60110 D7 -0.00821 0.00017 -0.00551 -0.00171 -0.00715 -0.01536 D8 3.13554 0.00012 -0.00340 -0.00090 -0.00436 3.13118 D9 3.13722 -0.00009 -0.00899 -0.00413 -0.01301 3.12421 D10 -0.00221 -0.00013 -0.00688 -0.00333 -0.01022 -0.01243 D11 -1.45212 0.00012 -0.00680 -0.00433 -0.01095 -1.46308 D12 1.69163 0.00008 -0.00468 -0.00353 -0.00816 1.68347 D13 -1.15330 -0.00001 -0.01398 -0.01137 -0.02453 -1.17783 D14 2.71487 0.00009 0.00960 -0.00687 0.00125 2.71612 D15 0.98398 -0.00009 -0.01525 -0.01358 -0.02797 0.95602 D16 -1.43103 0.00002 0.00833 -0.00908 -0.00219 -1.43322 D17 3.10672 -0.00015 -0.01229 -0.01388 -0.02526 3.08146 D18 0.69171 -0.00005 0.01129 -0.00939 0.00052 0.69222 D19 0.00055 0.00002 0.00072 0.00249 0.00317 0.00373 D20 -3.14158 0.00006 0.00338 0.00202 0.00547 -3.13611 D21 3.13604 0.00000 0.00067 0.00298 0.00354 3.13957 D22 -0.00610 0.00004 0.00332 0.00250 0.00584 -0.00026 D23 -0.01994 0.00020 -0.00236 0.00940 0.00700 -0.01294 D24 3.13483 0.00011 -0.00003 0.00668 0.00662 3.14144 D25 3.12794 0.00022 -0.00231 0.00889 0.00662 3.13456 D26 -0.00048 0.00013 0.00003 0.00618 0.00624 0.00577 D27 -0.00624 0.00012 -0.00751 -0.00467 -0.01215 -0.01840 D28 3.12933 0.00024 -0.00922 0.00019 -0.00887 3.12046 D29 -1.32809 0.00000 -0.00036 -0.00112 -0.00105 -1.32914 D30 3.13588 0.00008 -0.01008 -0.00421 -0.01439 3.12149 D31 -0.01174 0.00020 -0.01179 0.00065 -0.01111 -0.02284 D32 1.81403 -0.00004 -0.00294 -0.00065 -0.00329 1.81074 D33 -0.00306 -0.00002 0.00404 -0.00488 -0.00090 -0.00396 D34 3.13192 0.00012 0.00434 -0.00194 0.00234 3.13426 D35 3.13797 0.00002 0.00677 -0.00537 0.00146 3.13944 D36 -0.01024 0.00016 0.00707 -0.00243 0.00471 -0.00553 D37 0.00506 -0.00012 0.00806 0.00369 0.01178 0.01684 D38 -3.13785 -0.00007 0.00491 0.00337 0.00841 -3.12944 D39 -3.13021 -0.00025 0.00986 -0.00143 0.00833 -3.12188 D40 0.01007 -0.00019 0.00670 -0.00174 0.00496 0.01503 D41 1.29623 0.00018 -0.00349 -0.00338 -0.00736 1.28887 D42 -1.84668 0.00023 -0.00664 -0.00369 -0.01073 -1.85740 D43 1.07516 -0.00017 -0.01238 -0.01067 -0.02242 1.05274 D44 -1.09589 -0.00003 -0.01535 -0.01025 -0.02528 -1.12117 D45 3.07561 0.00005 -0.01648 -0.01041 -0.02675 3.04885 D46 0.00232 -0.00002 -0.00144 -0.00040 -0.00194 0.00038 D47 -3.14134 0.00002 -0.00347 -0.00117 -0.00460 3.13725 D48 -3.13802 -0.00008 0.00158 -0.00010 0.00128 -3.13674 D49 0.00151 -0.00003 -0.00044 -0.00087 -0.00139 0.00012 D50 0.03872 0.00004 0.01075 0.00892 0.01838 0.05710 D51 1.73539 -0.00018 -0.06696 -0.04672 -0.11292 1.62247 Item Value Threshold Converged? Maximum Force 0.003352 0.000450 NO RMS Force 0.000410 0.000300 NO Maximum Displacement 0.225851 0.001800 NO RMS Displacement 0.038279 0.001200 NO Predicted change in Energy=-1.186328D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.500410 -0.433765 -0.037305 2 6 0 -0.035402 -0.540457 -0.147785 3 6 0 0.746240 0.720720 -0.038428 4 6 0 -0.011396 1.966098 0.175610 5 6 0 -1.355490 1.983290 0.249845 6 6 0 -2.121679 0.747090 0.139896 7 1 0 -2.060179 -1.367203 -0.105018 8 1 0 0.576971 2.879115 0.274099 9 1 0 -1.914110 2.906100 0.396955 10 1 0 -3.206172 0.823167 0.211637 11 6 0 2.085616 0.753700 -0.129029 12 1 0 2.698406 -0.122074 -0.283253 13 6 0 0.541140 -1.738206 -0.345397 14 1 0 -0.015248 -2.660144 -0.420001 15 16 0 -1.312463 0.117783 -3.608333 16 8 0 -0.664126 1.363986 -3.548477 17 8 0 -2.637400 -0.355094 -3.623636 18 1 0 1.607746 -1.881885 -0.434770 19 1 0 2.662425 1.664060 -0.057681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473037 0.000000 3 C 2.525920 1.487780 0.000000 4 C 2.832285 2.527444 1.473360 0.000000 5 C 2.438362 2.875767 2.468694 1.346252 0.000000 6 C 1.346029 2.468418 2.873579 2.437325 1.458535 7 H 1.090520 2.187478 3.498549 3.922647 3.442139 8 H 3.922711 3.499494 2.187463 1.090631 2.130140 9 H 3.393291 3.962958 3.470289 2.133757 1.088704 10 H 2.133418 3.470221 3.961639 3.393255 2.184575 11 C 3.778633 2.484735 1.342841 2.441346 3.673778 12 H 4.217546 2.768953 2.140372 3.451672 4.599002 13 C 2.442215 1.343895 2.486486 3.781350 4.219128 14 H 2.703503 2.137190 3.486503 4.664427 4.879182 15 S 3.618255 3.746940 4.164855 4.407638 4.285732 16 O 4.032320 3.948025 3.837104 3.828501 3.910085 17 O 3.763072 4.345837 5.045802 5.168956 4.702679 18 H 3.451907 2.140497 2.769988 4.219141 4.918235 19 H 4.661596 3.485152 2.135890 2.700920 4.042291 6 7 8 9 10 6 C 0.000000 7 H 2.129320 0.000000 8 H 3.441839 5.012935 0.000000 9 H 2.184145 4.305164 2.494255 0.000000 10 H 1.089522 2.492247 4.306157 2.458124 0.000000 11 C 4.215886 4.656868 2.637406 4.572449 5.303196 12 H 4.916068 4.922016 3.717293 5.559481 6.000202 13 C 3.674617 2.638614 4.658832 5.305555 4.573102 14 H 4.044723 2.439806 5.613901 5.937690 4.765964 15 S 3.885882 3.877819 5.125251 4.917217 4.321559 16 O 4.013616 4.611482 4.295116 4.416674 4.570879 17 O 3.955370 3.706510 5.998719 5.227207 4.052299 18 H 4.598953 3.718509 4.922613 6.001669 5.559582 19 H 4.875195 5.611932 2.436300 4.763825 5.934649 11 12 13 14 15 11 C 0.000000 12 H 1.079943 0.000000 13 C 2.939696 2.696208 0.000000 14 H 4.019032 3.718119 1.079399 0.000000 15 S 4.904782 5.215435 4.186561 4.423247 0.000000 16 O 4.430141 4.916979 4.619088 5.138290 1.406039 17 O 5.979012 6.299467 4.771055 4.738377 1.406878 18 H 2.695949 2.075917 1.079944 1.800004 4.753714 19 H 1.080072 1.800681 4.019706 5.099014 5.549580 16 17 18 19 16 O 0.000000 17 O 2.618148 0.000000 18 H 5.039072 5.524601 0.000000 19 H 4.831319 6.699341 3.718638 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.594862 -0.542545 1.543585 2 6 0 -1.228358 0.594124 0.853293 3 6 0 -1.837361 0.325122 -0.477212 4 6 0 -1.758690 -1.054923 -0.987187 5 6 0 -1.146450 -2.038385 -0.301359 6 6 0 -0.547127 -1.773780 1.001760 7 1 0 -0.164922 -0.334791 2.524005 8 1 0 -2.227501 -1.240463 -1.954280 9 1 0 -1.079696 -3.055066 -0.685002 10 1 0 -0.069275 -2.609954 1.511199 11 6 0 -2.437993 1.279783 -1.205970 12 1 0 -2.530467 2.307918 -0.888696 13 6 0 -1.234404 1.811350 1.422836 14 1 0 -0.801359 2.016728 2.389994 15 16 0 2.322340 0.478292 -0.337795 16 8 0 1.824462 0.141690 -1.608921 17 8 0 3.048824 -0.156882 0.685962 18 1 0 -1.681615 2.682920 0.968252 19 1 0 -2.877428 1.097098 -2.175546 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2728926 0.6384700 0.6160104 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 324.9747535397 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999028 -0.040698 0.007225 0.015318 Ang= -5.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132631207946E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000340052 -0.001054534 -0.000426475 2 6 0.000278477 -0.000227046 0.000113788 3 6 -0.000700334 -0.000319739 0.000215915 4 6 0.000438652 -0.000046041 0.000391196 5 6 -0.000569456 -0.000092073 0.000134902 6 6 -0.000293646 0.000899097 0.000237483 7 1 -0.000130743 0.000065955 -0.000064922 8 1 -0.000116766 0.000084166 -0.000654396 9 1 -0.000019414 0.000081229 0.000051670 10 1 -0.000098914 -0.000007982 0.000073502 11 6 0.000848523 0.000032047 -0.000007155 12 1 0.000064177 -0.000005843 -0.000059585 13 6 -0.000112884 0.000253319 0.000275649 14 1 -0.000020400 -0.000017570 -0.000090874 15 16 0.000139220 0.000615696 0.000124006 16 8 0.000622754 0.000538325 -0.000527575 17 8 -0.000694510 -0.000821029 0.000127309 18 1 -0.000045414 -0.000013465 0.000020921 19 1 0.000070625 0.000035489 0.000064641 ------------------------------------------------------------------- Cartesian Forces: Max 0.001054534 RMS 0.000369593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000982443 RMS 0.000235078 Search for a local minimum. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 19 20 DE= -1.31D-04 DEPred=-1.19D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.13D-01 DXNew= 1.5056D+00 1.2403D+00 Trust test= 1.10D+00 RLast= 4.13D-01 DXMaxT set to 1.24D+00 ITU= 1 1 0 -1 1 1 0 0 0 -1 0 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00070 0.00543 0.01586 0.01627 0.01751 Eigenvalues --- 0.01892 0.02097 0.02181 0.02305 0.02689 Eigenvalues --- 0.02935 0.03575 0.03900 0.04268 0.04400 Eigenvalues --- 0.05014 0.06395 0.07672 0.08888 0.10936 Eigenvalues --- 0.12896 0.15791 0.15994 0.16002 0.16005 Eigenvalues --- 0.16071 0.16081 0.17080 0.18317 0.20076 Eigenvalues --- 0.23145 0.25000 0.25060 0.33632 0.33701 Eigenvalues --- 0.33722 0.33808 0.35573 0.37157 0.37187 Eigenvalues --- 0.37223 0.37230 0.39981 0.40889 0.43453 Eigenvalues --- 0.45309 0.46314 0.53555 0.59247 0.77999 Eigenvalues --- 0.80205 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 RFO step: Lambda=-1.25117035D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18832 -0.18832 Iteration 1 RMS(Cart)= 0.01660888 RMS(Int)= 0.00021361 Iteration 2 RMS(Cart)= 0.00016077 RMS(Int)= 0.00012948 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78364 0.00015 0.00012 0.00044 0.00055 2.78418 R2 2.54363 0.00094 -0.00048 0.00330 0.00281 2.54644 R3 2.06078 0.00001 -0.00012 0.00017 0.00005 2.06084 R4 6.83751 0.00003 0.04245 0.04821 0.09067 6.92818 R5 2.81150 0.00002 -0.00010 -0.00002 -0.00021 2.81129 R6 2.53959 -0.00031 -0.00027 -0.00066 -0.00094 2.53866 R7 2.78425 0.00028 0.00005 0.00077 0.00075 2.78500 R8 2.53760 0.00098 -0.00121 0.00114 -0.00007 2.53753 R9 2.54405 0.00058 -0.00034 0.00155 0.00126 2.54531 R10 2.06099 -0.00005 -0.00012 -0.00021 -0.00033 2.06066 R11 7.23482 0.00024 0.05689 0.06498 0.12188 7.35670 R12 2.75623 -0.00007 0.00028 0.00024 0.00056 2.75679 R13 2.05735 0.00009 -0.00014 0.00028 0.00014 2.05750 R14 2.05890 0.00010 -0.00014 0.00043 0.00028 2.05918 R15 2.04080 0.00005 -0.00006 -0.00008 -0.00014 2.04066 R16 2.04104 0.00007 -0.00006 -0.00005 -0.00011 2.04093 R17 2.03977 0.00003 -0.00003 0.00000 -0.00003 2.03974 R18 2.04080 -0.00004 0.00000 -0.00022 -0.00023 2.04057 R19 2.65703 0.00061 -0.00035 -0.00013 -0.00042 2.65661 R20 2.65861 0.00093 -0.00016 0.00074 0.00058 2.65919 A1 2.13230 -0.00002 -0.00019 -0.00064 -0.00082 2.13148 A2 2.03069 0.00003 0.00009 0.00110 0.00111 2.03180 A3 1.45590 0.00020 -0.00179 -0.00073 -0.00249 1.45341 A4 2.12020 -0.00001 0.00010 -0.00046 -0.00029 2.11990 A5 1.59097 -0.00019 0.00446 0.00605 0.01040 1.60137 A6 1.66680 0.00008 -0.00202 -0.00462 -0.00657 1.66023 A7 2.04384 0.00011 0.00005 0.00035 0.00044 2.04428 A8 2.09700 -0.00015 0.00005 -0.00043 -0.00040 2.09659 A9 2.14233 0.00004 -0.00010 0.00009 -0.00003 2.14230 A10 2.04546 -0.00004 0.00012 0.00057 0.00068 2.04614 A11 2.14109 0.00009 -0.00014 -0.00003 -0.00016 2.14093 A12 2.09663 -0.00005 0.00002 -0.00054 -0.00052 2.09612 A13 2.13200 0.00010 -0.00026 -0.00028 -0.00053 2.13147 A14 2.03009 -0.00002 0.00011 0.00083 0.00091 2.03101 A15 1.38312 0.00032 -0.00297 -0.00091 -0.00396 1.37916 A16 2.12109 -0.00008 0.00015 -0.00054 -0.00038 2.12071 A17 1.45597 0.00003 -0.00009 0.00109 0.00100 1.45697 A18 1.88754 -0.00038 0.00255 -0.00328 -0.00065 1.88689 A19 2.10539 -0.00005 0.00012 -0.00001 0.00011 2.10551 A20 2.13006 0.00000 0.00048 0.00022 0.00071 2.13076 A21 2.04773 0.00005 -0.00061 -0.00022 -0.00082 2.04691 A22 2.10716 -0.00010 0.00013 0.00006 0.00012 2.10728 A23 2.12863 0.00004 0.00041 0.00043 0.00087 2.12951 A24 2.04738 0.00006 -0.00054 -0.00049 -0.00099 2.04638 A25 2.15998 0.00004 0.00070 0.00059 0.00129 2.16127 A26 2.15186 0.00001 0.00065 0.00036 0.00100 2.15286 A27 1.97134 -0.00006 -0.00134 -0.00094 -0.00229 1.96906 A28 2.15348 -0.00001 0.00068 0.00032 0.00099 2.15447 A29 2.15850 0.00002 0.00076 0.00064 0.00140 2.15990 A30 1.97114 -0.00001 -0.00143 -0.00095 -0.00239 1.96876 A31 1.68811 0.00039 -0.00185 -0.00041 -0.00221 1.68590 A32 1.48126 -0.00035 -0.01483 -0.01709 -0.03196 1.44930 A33 2.39297 0.00046 -0.00282 0.00772 0.00387 2.39684 A34 1.83322 -0.00042 -0.00132 -0.00299 -0.00430 1.82891 D1 0.01273 -0.00015 0.00116 -0.00293 -0.00177 0.01096 D2 -3.12328 -0.00012 0.00109 -0.00328 -0.00216 -3.12544 D3 -3.12694 -0.00006 0.00221 -0.00174 0.00045 -3.12649 D4 0.02024 -0.00003 0.00214 -0.00208 0.00006 0.02030 D5 1.53490 -0.00025 0.00535 0.00389 0.00914 1.54405 D6 -1.60110 -0.00022 0.00529 0.00355 0.00875 -1.59235 D7 -0.01536 0.00017 -0.00135 0.00214 0.00081 -0.01455 D8 3.13118 0.00013 -0.00082 0.00189 0.00105 3.13223 D9 3.12421 0.00007 -0.00245 0.00089 -0.00152 3.12269 D10 -0.01243 0.00003 -0.00192 0.00064 -0.00128 -0.01372 D11 -1.46308 0.00005 -0.00206 -0.00084 -0.00284 -1.46591 D12 1.68347 0.00001 -0.00154 -0.00110 -0.00260 1.68087 D13 -1.17783 0.00013 -0.00462 -0.00814 -0.01261 -1.19044 D14 2.71612 -0.00030 0.00023 -0.01461 -0.01473 2.70138 D15 0.95602 0.00013 -0.00527 -0.00950 -0.01459 0.94142 D16 -1.43322 -0.00030 -0.00041 -0.01597 -0.01672 -1.44994 D17 3.08146 0.00010 -0.00476 -0.00959 -0.01416 3.06730 D18 0.69222 -0.00033 0.00010 -0.01606 -0.01629 0.67594 D19 0.00373 -0.00002 0.00060 0.00144 0.00202 0.00574 D20 -3.13611 0.00003 0.00103 0.00154 0.00259 -3.13352 D21 3.13957 -0.00005 0.00067 0.00179 0.00242 -3.14119 D22 -0.00026 0.00000 0.00110 0.00189 0.00299 0.00273 D23 -0.01294 0.00006 0.00132 0.00474 0.00605 -0.00690 D24 3.14144 0.00000 0.00125 0.00400 0.00524 -3.13650 D25 3.13456 0.00009 0.00125 0.00437 0.00563 3.14020 D26 0.00577 0.00003 0.00118 0.00364 0.00482 0.01059 D27 -0.01840 0.00018 -0.00229 0.00079 -0.00148 -0.01988 D28 3.12046 0.00024 -0.00167 0.00411 0.00248 3.12293 D29 -1.32914 -0.00004 -0.00020 -0.00002 -0.00014 -1.32928 D30 3.12149 0.00013 -0.00271 0.00069 -0.00204 3.11945 D31 -0.02284 0.00019 -0.00209 0.00401 0.00192 -0.02092 D32 1.81074 -0.00009 -0.00062 -0.00013 -0.00069 1.81005 D33 -0.00396 0.00002 -0.00017 0.00330 0.00311 -0.00085 D34 3.13426 0.00003 0.00044 0.00552 0.00595 3.14020 D35 3.13944 0.00007 0.00028 0.00341 0.00370 -3.14005 D36 -0.00553 0.00008 0.00089 0.00563 0.00653 0.00100 D37 0.01684 -0.00018 0.00222 -0.00172 0.00051 0.01734 D38 -3.12944 -0.00014 0.00158 -0.00107 0.00054 -3.12890 D39 -3.12188 -0.00024 0.00157 -0.00521 -0.00366 -3.12553 D40 0.01503 -0.00020 0.00093 -0.00456 -0.00362 0.01141 D41 1.28887 0.00020 -0.00139 -0.00198 -0.00347 1.28540 D42 -1.85740 0.00024 -0.00202 -0.00134 -0.00344 -1.86084 D43 1.05274 0.00000 -0.00422 -0.00907 -0.01316 1.03957 D44 -1.12117 -0.00001 -0.00476 -0.00868 -0.01336 -1.13454 D45 3.04885 0.00009 -0.00504 -0.00824 -0.01323 3.03562 D46 0.00038 0.00000 -0.00036 0.00025 -0.00014 0.00024 D47 3.13725 0.00004 -0.00087 0.00049 -0.00036 3.13689 D48 -3.13674 -0.00004 0.00024 -0.00037 -0.00017 -3.13691 D49 0.00012 0.00000 -0.00026 -0.00012 -0.00039 -0.00027 D50 0.05710 -0.00007 0.00346 0.00619 0.00934 0.06644 D51 1.62247 -0.00011 -0.02127 -0.01857 -0.03984 1.58263 Item Value Threshold Converged? Maximum Force 0.000982 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.093007 0.001800 NO RMS Displacement 0.016613 0.001200 NO Predicted change in Energy=-2.944427D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502110 -0.430056 -0.033322 2 6 0 -0.037002 -0.537530 -0.145550 3 6 0 0.746242 0.722179 -0.032316 4 6 0 -0.008813 1.968195 0.189718 5 6 0 -1.353438 1.986928 0.266015 6 6 0 -2.121840 0.752212 0.151016 7 1 0 -2.063707 -1.362252 -0.103410 8 1 0 0.580365 2.880439 0.288577 9 1 0 -1.911235 2.909455 0.418490 10 1 0 -3.206151 0.830626 0.225203 11 6 0 2.085326 0.754016 -0.127005 12 1 0 2.697461 -0.120480 -0.290307 13 6 0 0.537729 -1.734853 -0.347602 14 1 0 -0.019297 -2.655704 -0.430215 15 16 0 -1.308210 0.108479 -3.654601 16 8 0 -0.675078 1.362364 -3.597694 17 8 0 -2.624542 -0.388145 -3.626275 18 1 0 1.604039 -1.881593 -0.434035 19 1 0 2.664730 1.662001 -0.047755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473325 0.000000 3 C 2.526407 1.487669 0.000000 4 C 2.833953 2.528211 1.473757 0.000000 5 C 2.439982 2.876678 2.469260 1.346919 0.000000 6 C 1.347517 2.469400 2.874092 2.438236 1.458831 7 H 1.090548 2.188487 3.499388 3.924333 3.443539 8 H 3.924244 3.500302 2.188281 1.090455 2.130367 9 H 3.394680 3.963912 3.471252 2.134835 1.088781 10 H 2.135395 3.471717 3.962258 3.393861 2.184318 11 C 3.778955 2.484494 1.342806 2.441303 3.674185 12 H 4.218800 2.769868 2.141002 3.452086 4.600048 13 C 2.441763 1.343400 2.485938 3.781531 4.219560 14 H 2.703658 2.137291 3.486326 4.665283 4.880440 15 S 3.666234 3.787708 4.209317 4.463828 4.347625 16 O 4.074493 3.991746 3.891261 3.892997 3.972216 17 O 3.764428 4.339715 5.050896 5.191934 4.733561 18 H 3.451911 2.140734 2.770708 4.220334 4.919572 19 H 4.662560 3.485234 2.136376 2.701477 4.043477 6 7 8 9 10 6 C 0.000000 7 H 2.130510 0.000000 8 H 3.442409 5.014498 0.000000 9 H 2.183940 4.306172 2.495153 0.000000 10 H 1.089672 2.494370 4.306211 2.456766 0.000000 11 C 4.216343 4.657642 2.638046 4.573400 5.303740 12 H 4.917521 4.923987 3.717891 5.560843 6.001915 13 C 3.675244 2.639304 4.659126 5.306027 4.574541 14 H 4.046283 2.441194 5.614725 5.938916 4.768659 15 S 3.944503 3.917242 5.176787 4.979877 4.379105 16 O 4.064262 4.643473 4.357039 4.477869 4.615584 17 O 3.977568 3.697837 6.023382 5.267172 4.081367 18 H 4.600151 3.719057 4.924126 6.003174 5.561354 19 H 4.876318 5.613139 2.437681 4.765814 5.935734 11 12 13 14 15 11 C 0.000000 12 H 1.079870 0.000000 13 C 2.939080 2.697022 0.000000 14 H 4.018404 3.718563 1.079384 0.000000 15 S 4.937281 5.236056 4.212078 4.438318 0.000000 16 O 4.476115 4.950924 4.650457 5.158279 1.405816 17 O 5.977649 6.286815 4.750081 4.705733 1.407185 18 H 2.696728 2.077919 1.079825 1.798467 4.776361 19 H 1.080012 1.799206 4.019037 5.098319 5.586324 16 17 18 19 16 O 0.000000 17 O 2.620211 0.000000 18 H 5.072117 5.504696 0.000000 19 H 4.883254 6.707109 3.719051 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620610 -0.575776 1.530001 2 6 0 -1.232182 0.585721 0.860977 3 6 0 -1.843221 0.354606 -0.475576 4 6 0 -1.791427 -1.016755 -1.012834 5 6 0 -1.198905 -2.025554 -0.345427 6 6 0 -0.596175 -1.798168 0.963466 7 1 0 -0.189138 -0.396385 2.515367 8 1 0 -2.259301 -1.173962 -1.985188 9 1 0 -1.150855 -3.035953 -0.748204 10 1 0 -0.135768 -2.654091 1.456218 11 6 0 -2.422265 1.335186 -1.187123 12 1 0 -2.492531 2.359596 -0.852807 13 6 0 -1.217655 1.790674 1.454777 14 1 0 -0.778749 1.970786 2.424308 15 16 0 2.361979 0.468772 -0.328590 16 8 0 1.873991 0.151807 -1.608324 17 8 0 3.034625 -0.192929 0.715378 18 1 0 -1.651664 2.678895 1.020355 19 1 0 -2.867941 1.180135 -2.158596 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2667669 0.6296299 0.6076011 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 324.3196017251 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.010437 0.002699 0.006266 Ang= -1.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133050584540E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000353754 0.000754800 -0.000062186 2 6 -0.000352843 0.000230680 0.000075665 3 6 -0.000748398 0.000059548 0.000360611 4 6 -0.000438720 -0.000328077 0.000161152 5 6 0.000079688 -0.000477829 0.000065908 6 6 0.000651249 -0.000418678 0.000051639 7 1 -0.000046477 0.000186930 -0.000175703 8 1 -0.000054001 0.000024966 -0.000496396 9 1 0.000109127 0.000053637 0.000027615 10 1 0.000082988 -0.000178663 0.000021076 11 6 0.001024494 0.000035933 0.000156898 12 1 -0.000040642 -0.000119839 -0.000033206 13 6 0.000174742 -0.000398079 0.000109354 14 1 -0.000154080 -0.000015727 0.000058553 15 16 -0.000296559 0.000314941 0.000248944 16 8 0.000509860 0.000533108 -0.000531957 17 8 -0.000156394 -0.000537899 0.000102214 18 1 0.000048180 0.000123881 -0.000057866 19 1 -0.000038461 0.000156367 -0.000082314 ------------------------------------------------------------------- Cartesian Forces: Max 0.001024494 RMS 0.000321481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001014525 RMS 0.000215175 Search for a local minimum. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 DE= -4.19D-05 DEPred=-2.94D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 2.0859D+00 5.0543D-01 Trust test= 1.42D+00 RLast= 1.68D-01 DXMaxT set to 1.24D+00 ITU= 1 1 1 0 -1 1 1 0 0 0 -1 0 1 0 -1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00047 0.00506 0.01481 0.01636 0.01732 Eigenvalues --- 0.01949 0.02090 0.02186 0.02307 0.02666 Eigenvalues --- 0.02887 0.03020 0.03902 0.04242 0.04428 Eigenvalues --- 0.05015 0.06396 0.07650 0.08869 0.10939 Eigenvalues --- 0.13452 0.15421 0.15992 0.16003 0.16006 Eigenvalues --- 0.16066 0.16090 0.17001 0.17858 0.19995 Eigenvalues --- 0.23117 0.24999 0.25036 0.33630 0.33707 Eigenvalues --- 0.33722 0.33813 0.35681 0.37160 0.37215 Eigenvalues --- 0.37223 0.37229 0.40303 0.41204 0.43381 Eigenvalues --- 0.45332 0.46343 0.57908 0.64073 0.77892 Eigenvalues --- 0.85554 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 RFO step: Lambda=-1.04800161D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.71579 -0.56581 -0.14998 Iteration 1 RMS(Cart)= 0.02621685 RMS(Int)= 0.00053573 Iteration 2 RMS(Cart)= 0.00042991 RMS(Int)= 0.00028642 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00028642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78418 -0.00019 0.00049 -0.00043 0.00003 2.78422 R2 2.54644 -0.00101 0.00163 -0.00195 -0.00033 2.54611 R3 2.06084 -0.00012 -0.00006 -0.00039 -0.00044 2.06039 R4 6.92818 -0.00002 0.09871 0.04285 0.14151 7.06969 R5 2.81129 -0.00006 -0.00023 -0.00027 -0.00072 2.81056 R6 2.53866 0.00027 -0.00089 0.00063 -0.00026 2.53840 R7 2.78500 -0.00023 0.00058 -0.00034 0.00006 2.78506 R8 2.53753 0.00094 -0.00101 0.00032 -0.00070 2.53684 R9 2.54531 -0.00035 0.00063 -0.00085 -0.00007 2.54524 R10 2.06066 -0.00005 -0.00034 -0.00030 -0.00063 2.06003 R11 7.35670 0.00018 0.13255 0.05696 0.18958 7.54628 R12 2.75679 -0.00031 0.00062 -0.00090 -0.00015 2.75664 R13 2.05750 -0.00001 -0.00001 0.00000 -0.00001 2.05749 R14 2.05918 -0.00009 0.00009 -0.00026 -0.00017 2.05901 R15 2.04066 0.00008 -0.00015 0.00001 -0.00013 2.04052 R16 2.04093 0.00010 -0.00013 0.00010 -0.00004 2.04089 R17 2.03974 0.00009 -0.00004 0.00023 0.00019 2.03993 R18 2.04057 0.00004 -0.00017 0.00000 -0.00017 2.04041 R19 2.65661 0.00050 -0.00058 -0.00031 -0.00077 2.65583 R20 2.65919 0.00034 0.00029 -0.00098 -0.00069 2.65850 A1 2.13148 0.00011 -0.00074 0.00010 -0.00063 2.13085 A2 2.03180 -0.00007 0.00087 0.00078 0.00143 2.03323 A3 1.45341 0.00019 -0.00321 -0.00038 -0.00354 1.44987 A4 2.11990 -0.00004 -0.00013 -0.00088 -0.00082 2.11908 A5 1.60137 -0.00011 0.01099 0.00584 0.01656 1.61792 A6 1.66023 -0.00002 -0.00631 -0.00570 -0.01180 1.64843 A7 2.04428 0.00002 0.00035 -0.00007 0.00040 2.04468 A8 2.09659 -0.00010 -0.00025 -0.00018 -0.00049 2.09610 A9 2.14230 0.00008 -0.00010 0.00025 0.00009 2.14239 A10 2.04614 -0.00026 0.00058 -0.00023 0.00031 2.04645 A11 2.14093 0.00021 -0.00023 0.00039 0.00019 2.14111 A12 2.09612 0.00005 -0.00035 -0.00017 -0.00050 2.09562 A13 2.13147 0.00007 -0.00059 -0.00017 -0.00073 2.13073 A14 2.03101 -0.00010 0.00075 0.00030 0.00096 2.03197 A15 1.37916 0.00038 -0.00519 0.00127 -0.00411 1.37506 A16 2.12071 0.00003 -0.00016 -0.00013 -0.00024 2.12047 A17 1.45697 0.00001 0.00064 0.00138 0.00203 1.45900 A18 1.88689 -0.00037 0.00157 -0.00440 -0.00268 1.88421 A19 2.10551 0.00002 0.00018 0.00020 0.00039 2.10590 A20 2.13076 -0.00014 0.00089 -0.00079 0.00010 2.13086 A21 2.04691 0.00011 -0.00107 0.00059 -0.00049 2.04642 A22 2.10728 0.00005 0.00019 0.00025 0.00029 2.10757 A23 2.12951 -0.00020 0.00095 -0.00108 -0.00005 2.12946 A24 2.04638 0.00015 -0.00114 0.00083 -0.00023 2.04615 A25 2.16127 -0.00007 0.00148 -0.00044 0.00104 2.16231 A26 2.15286 -0.00007 0.00123 -0.00044 0.00080 2.15366 A27 1.96906 0.00014 -0.00271 0.00087 -0.00184 1.96722 A28 2.15447 -0.00010 0.00125 -0.00054 0.00072 2.15518 A29 2.15990 -0.00008 0.00161 -0.00020 0.00140 2.16130 A30 1.96876 0.00017 -0.00285 0.00074 -0.00211 1.96665 A31 1.68590 0.00035 -0.00305 0.00082 -0.00203 1.68387 A32 1.44930 -0.00029 -0.03469 -0.01546 -0.04975 1.39955 A33 2.39684 0.00031 0.00052 0.00894 0.00723 2.40407 A34 1.82891 -0.00054 -0.00413 -0.00450 -0.00875 1.82016 D1 0.01096 -0.00013 -0.00034 -0.00412 -0.00445 0.00651 D2 -3.12544 -0.00012 -0.00068 -0.00512 -0.00573 -3.13117 D3 -3.12649 -0.00008 0.00208 -0.00408 -0.00204 -3.12853 D4 0.02030 -0.00008 0.00175 -0.00508 -0.00333 0.01697 D5 1.54405 -0.00016 0.01081 0.00257 0.01308 1.55713 D6 -1.59235 -0.00015 0.01047 0.00157 0.01180 -1.58055 D7 -0.01455 0.00014 -0.00049 0.00331 0.00284 -0.01171 D8 3.13223 0.00012 0.00010 0.00205 0.00208 3.13430 D9 3.12269 0.00009 -0.00304 0.00327 0.00033 3.12302 D10 -0.01372 0.00007 -0.00245 0.00201 -0.00044 -0.01416 D11 -1.46591 -0.00001 -0.00367 0.00009 -0.00338 -1.46930 D12 1.68087 -0.00004 -0.00308 -0.00117 -0.00415 1.67672 D13 -1.19044 -0.00005 -0.01270 -0.01075 -0.02322 -1.21366 D14 2.70138 -0.00034 -0.01036 -0.01912 -0.03025 2.67113 D15 0.94142 0.00007 -0.01464 -0.01134 -0.02568 0.91574 D16 -1.44994 -0.00022 -0.01229 -0.01971 -0.03272 -1.48265 D17 3.06730 0.00001 -0.01393 -0.01202 -0.02563 3.04167 D18 0.67594 -0.00028 -0.01158 -0.02039 -0.03267 0.64327 D19 0.00574 -0.00003 0.00192 0.00116 0.00303 0.00877 D20 -3.13352 0.00001 0.00267 0.00075 0.00345 -3.13008 D21 -3.14119 -0.00004 0.00226 0.00218 0.00435 -3.13684 D22 0.00273 0.00000 0.00301 0.00177 0.00476 0.00749 D23 -0.00690 -0.00005 0.00538 -0.00252 0.00283 -0.00406 D24 -3.13650 -0.00006 0.00474 -0.00236 0.00235 -3.13415 D25 3.14020 -0.00004 0.00502 -0.00357 0.00148 -3.14151 D26 0.01059 -0.00006 0.00439 -0.00342 0.00099 0.01158 D27 -0.01988 0.00019 -0.00288 0.00268 -0.00017 -0.02005 D28 3.12293 0.00016 0.00044 0.00437 0.00490 3.12783 D29 -1.32928 -0.00007 -0.00026 0.00002 -0.00007 -1.32935 D30 3.11945 0.00015 -0.00362 0.00308 -0.00057 3.11888 D31 -0.02092 0.00012 -0.00029 0.00477 0.00450 -0.01642 D32 1.81005 -0.00011 -0.00099 0.00042 -0.00047 1.80958 D33 -0.00085 0.00000 0.00209 0.00096 0.00301 0.00216 D34 3.14020 -0.00011 0.00461 -0.00155 0.00302 -3.13996 D35 -3.14005 0.00004 0.00287 0.00053 0.00344 -3.13662 D36 0.00100 -0.00007 0.00538 -0.00197 0.00345 0.00445 D37 0.01734 -0.00018 0.00213 -0.00372 -0.00159 0.01576 D38 -3.12890 -0.00017 0.00165 -0.00251 -0.00081 -3.12971 D39 -3.12553 -0.00015 -0.00137 -0.00550 -0.00691 -3.13244 D40 0.01141 -0.00014 -0.00185 -0.00429 -0.00612 0.00528 D41 1.28540 0.00028 -0.00359 -0.00116 -0.00497 1.28043 D42 -1.86084 0.00029 -0.00407 0.00005 -0.00419 -1.86503 D43 1.03957 0.00012 -0.01278 -0.01090 -0.02342 1.01615 D44 -1.13454 0.00015 -0.01336 -0.00994 -0.02312 -1.15766 D45 3.03562 0.00014 -0.01349 -0.00995 -0.02333 3.01229 D46 0.00024 0.00002 -0.00039 0.00070 0.00028 0.00052 D47 3.13689 0.00004 -0.00095 0.00190 0.00101 3.13790 D48 -3.13691 0.00000 0.00007 -0.00045 -0.00047 -3.13738 D49 -0.00027 0.00003 -0.00049 0.00075 0.00026 -0.00001 D50 0.06644 -0.00002 0.00944 0.00755 0.01624 0.08268 D51 1.58263 -0.00006 -0.04545 -0.01388 -0.05957 1.52305 Item Value Threshold Converged? Maximum Force 0.001015 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.147047 0.001800 NO RMS Displacement 0.026223 0.001200 NO Predicted change in Energy=-3.614889D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504848 -0.422864 -0.027431 2 6 0 -0.040076 -0.532576 -0.142096 3 6 0 0.746074 0.724334 -0.023092 4 6 0 -0.005084 1.970605 0.210625 5 6 0 -1.349349 1.991092 0.291995 6 6 0 -2.120864 0.759175 0.169130 7 1 0 -2.069700 -1.352333 -0.103660 8 1 0 0.585346 2.881698 0.308935 9 1 0 -1.905027 2.913301 0.453820 10 1 0 -3.204665 0.839689 0.247077 11 6 0 2.084440 0.754330 -0.123154 12 1 0 2.694886 -0.119026 -0.298004 13 6 0 0.531507 -1.730266 -0.349905 14 1 0 -0.027365 -2.649591 -0.438171 15 16 0 -1.301533 0.097337 -3.726625 16 8 0 -0.695921 1.364534 -3.675508 17 8 0 -2.597348 -0.442022 -3.631244 18 1 0 1.597166 -1.880905 -0.436570 19 1 0 2.666828 1.659769 -0.037190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473344 0.000000 3 C 2.526407 1.487285 0.000000 4 C 2.834547 2.528152 1.473789 0.000000 5 C 2.439959 2.876027 2.468755 1.346881 0.000000 6 C 1.347342 2.468839 2.873587 2.438403 1.458750 7 H 1.090313 2.189259 3.499661 3.924708 3.442955 8 H 3.924562 3.500264 2.188674 1.090121 2.129909 9 H 3.394370 3.963235 3.470931 2.134854 1.088777 10 H 2.135129 3.471195 3.961646 3.393762 2.184021 11 C 3.778616 2.483959 1.342437 2.440665 3.673260 12 H 4.219395 2.770441 2.141191 3.451825 4.599623 13 C 2.441317 1.343262 2.485539 3.781345 4.218787 14 H 2.703696 2.137656 3.486240 4.665580 4.880238 15 S 3.741121 3.851872 4.278081 4.548829 4.442736 16 O 4.142176 4.063762 3.978611 3.993320 4.069475 17 O 3.765820 4.326893 5.055455 5.224994 4.782191 18 H 3.451922 2.141323 2.771749 4.221397 4.919869 19 H 4.662653 3.484926 2.136477 2.701323 4.043243 6 7 8 9 10 6 C 0.000000 7 H 2.129671 0.000000 8 H 3.442125 5.014631 0.000000 9 H 2.183551 4.305060 2.494784 0.000000 10 H 1.089579 2.493216 4.305556 2.455946 0.000000 11 C 4.215453 4.657821 2.638121 4.572735 5.302735 12 H 4.917408 4.925454 3.717913 5.560526 6.001746 13 C 3.674478 2.640029 4.659097 5.305223 4.573843 14 H 4.046139 2.442521 5.615046 5.938605 4.768635 15 S 4.035622 3.977122 5.253449 5.076415 4.468032 16 O 4.144655 4.693265 4.451878 4.572961 4.685717 17 O 4.014070 3.681158 6.058190 5.331534 4.129528 18 H 4.600070 3.719694 4.925641 6.003546 5.561168 19 H 4.876027 5.613544 2.438336 4.765952 5.935299 11 12 13 14 15 11 C 0.000000 12 H 1.079799 0.000000 13 C 2.938747 2.697961 0.000000 14 H 4.018163 3.719416 1.079485 0.000000 15 S 4.988132 5.270068 4.254693 4.470241 0.000000 16 O 4.552140 5.010594 4.705742 5.200050 1.405406 17 O 5.971356 6.262791 4.713438 4.655523 1.406820 18 H 2.698171 2.080482 1.079737 1.797215 4.810443 19 H 1.079993 1.798033 4.018672 5.098043 5.639239 16 17 18 19 16 O 0.000000 17 O 2.623172 0.000000 18 H 5.126582 5.465371 0.000000 19 H 4.963125 6.711655 3.720222 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662123 -0.615969 1.510258 2 6 0 -1.239295 0.577658 0.867709 3 6 0 -1.851223 0.396367 -0.475680 4 6 0 -1.838693 -0.962908 -1.045123 5 6 0 -1.279332 -2.004015 -0.399135 6 6 0 -0.673651 -1.825027 0.915804 7 1 0 -0.227681 -0.473473 2.500074 8 1 0 -2.302493 -1.082934 -2.024331 9 1 0 -1.260401 -3.006073 -0.824526 10 1 0 -0.240486 -2.705556 1.389324 11 6 0 -2.396972 1.409957 -1.166281 12 1 0 -2.435633 2.428823 -0.810776 13 6 0 -1.195288 1.766346 1.491759 14 1 0 -0.754236 1.911377 2.466298 15 16 0 2.423588 0.449462 -0.317098 16 8 0 1.954955 0.149875 -1.607756 17 8 0 3.009187 -0.235642 0.763109 18 1 0 -1.604600 2.676851 1.080328 19 1 0 -2.845559 1.291267 -2.141508 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2586043 0.6158623 0.5949576 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 323.3694572941 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 -0.012340 0.004428 0.009451 Ang= -1.85 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) = -0.133516477646E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000255653 0.000827917 0.000158590 2 6 -0.000566578 -0.000000863 -0.000018853 3 6 -0.000942374 0.000319576 0.000441669 4 6 -0.000620936 -0.000403683 -0.000171967 5 6 0.000030035 -0.000383089 0.000096505 6 6 0.000499302 -0.000289151 0.000080161 7 1 0.000000439 0.000026450 -0.000320559 8 1 0.000087002 0.000052021 -0.000244227 9 1 0.000121799 0.000088405 0.000003919 10 1 0.000045602 -0.000180764 -0.000005848 11 6 0.001628678 0.000049599 0.000067094 12 1 -0.000098117 -0.000222530 0.000032879 13 6 0.000295718 -0.000704758 -0.000000147 14 1 -0.000258909 0.000055664 0.000116870 15 16 -0.000234771 0.000095034 0.000408775 16 8 0.000346880 0.000540546 -0.000527320 17 8 -0.000072382 -0.000363275 0.000058949 18 1 0.000100661 0.000262005 -0.000061822 19 1 -0.000106397 0.000230895 -0.000114668 ------------------------------------------------------------------- Cartesian Forces: Max 0.001628678 RMS 0.000379252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001422237 RMS 0.000227761 Search for a local minimum. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 DE= -4.66D-05 DEPred=-3.61D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-01 DXNew= 2.0859D+00 7.9439D-01 Trust test= 1.29D+00 RLast= 2.65D-01 DXMaxT set to 1.24D+00 ITU= 1 1 1 1 0 -1 1 1 0 0 0 -1 0 1 0 -1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00039 0.00462 0.01387 0.01631 0.01721 Eigenvalues --- 0.01989 0.02087 0.02186 0.02309 0.02543 Eigenvalues --- 0.02774 0.03029 0.03948 0.04225 0.04431 Eigenvalues --- 0.05051 0.06439 0.07641 0.08916 0.10947 Eigenvalues --- 0.13752 0.15191 0.15996 0.16003 0.16008 Eigenvalues --- 0.16066 0.16091 0.16906 0.17823 0.19999 Eigenvalues --- 0.23115 0.25000 0.25070 0.33652 0.33722 Eigenvalues --- 0.33739 0.33836 0.35698 0.37160 0.37221 Eigenvalues --- 0.37225 0.37230 0.40309 0.41222 0.43364 Eigenvalues --- 0.45346 0.46420 0.57691 0.64248 0.77843 Eigenvalues --- 0.87718 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 RFO step: Lambda=-1.00211611D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.53115 -1.73813 -0.10757 0.31454 Iteration 1 RMS(Cart)= 0.03027630 RMS(Int)= 0.00074075 Iteration 2 RMS(Cart)= 0.00070547 RMS(Int)= 0.00021726 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00021726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78422 -0.00017 -0.00026 0.00008 -0.00013 2.78409 R2 2.54611 -0.00078 -0.00028 0.00033 0.00002 2.54613 R3 2.06039 0.00000 -0.00049 0.00049 0.00000 2.06039 R4 7.06969 -0.00010 0.12701 0.02133 0.14817 7.21786 R5 2.81056 0.00023 -0.00090 0.00068 -0.00028 2.81028 R6 2.53840 0.00040 0.00025 -0.00005 0.00020 2.53860 R7 2.78506 -0.00017 -0.00016 0.00016 -0.00011 2.78495 R8 2.53684 0.00142 0.00097 0.00048 0.00145 2.53829 R9 2.54524 -0.00027 0.00019 -0.00004 0.00028 2.54551 R10 2.06003 0.00007 -0.00069 0.00049 -0.00021 2.05982 R11 7.54628 0.00014 0.17003 0.02803 0.19820 7.74448 R12 2.75664 -0.00024 -0.00082 -0.00004 -0.00076 2.75588 R13 2.05749 0.00001 0.00019 0.00003 0.00023 2.05772 R14 2.05901 -0.00006 -0.00009 0.00003 -0.00006 2.05895 R15 2.04052 0.00012 -0.00008 0.00008 0.00000 2.04053 R16 2.04089 0.00013 0.00008 0.00005 0.00012 2.04102 R17 2.03993 0.00008 0.00034 0.00002 0.00037 2.04030 R18 2.04041 0.00007 -0.00020 0.00013 -0.00007 2.04033 R19 2.65583 0.00045 -0.00051 -0.00011 -0.00065 2.65518 R20 2.65850 0.00021 -0.00091 0.00021 -0.00071 2.65780 A1 2.13085 0.00016 -0.00046 0.00065 0.00012 2.13097 A2 2.03323 -0.00016 0.00181 -0.00135 0.00038 2.03361 A3 1.44987 0.00014 -0.00191 -0.00009 -0.00207 1.44780 A4 2.11908 0.00000 -0.00136 0.00070 -0.00051 2.11858 A5 1.61792 -0.00010 0.01575 0.00268 0.01829 1.63621 A6 1.64843 -0.00006 -0.01333 -0.00289 -0.01605 1.63239 A7 2.04468 -0.00002 0.00045 -0.00038 0.00018 2.04486 A8 2.09610 -0.00004 -0.00075 0.00043 -0.00038 2.09572 A9 2.14239 0.00007 0.00031 -0.00005 0.00021 2.14260 A10 2.04645 -0.00031 0.00014 -0.00041 -0.00033 2.04612 A11 2.14111 0.00019 0.00055 -0.00013 0.00046 2.14157 A12 2.09562 0.00012 -0.00069 0.00053 -0.00013 2.09549 A13 2.13073 0.00016 -0.00058 0.00079 0.00019 2.13092 A14 2.03197 -0.00018 0.00109 -0.00109 0.00000 2.03197 A15 1.37506 0.00036 -0.00052 0.00326 0.00271 1.37777 A16 2.12047 0.00003 -0.00054 0.00032 -0.00021 2.12026 A17 1.45900 0.00003 0.00306 0.00021 0.00330 1.46230 A18 1.88421 -0.00027 -0.00824 -0.00074 -0.00898 1.87523 A19 2.10590 0.00000 0.00037 -0.00032 0.00011 2.10601 A20 2.13086 -0.00015 -0.00080 -0.00017 -0.00101 2.12985 A21 2.04642 0.00015 0.00044 0.00049 0.00091 2.04733 A22 2.10757 0.00002 0.00020 -0.00027 -0.00016 2.10741 A23 2.12946 -0.00019 -0.00094 -0.00006 -0.00095 2.12850 A24 2.04615 0.00017 0.00074 0.00033 0.00112 2.04727 A25 2.16231 -0.00015 0.00016 -0.00076 -0.00060 2.16171 A26 2.15366 -0.00012 -0.00007 -0.00056 -0.00062 2.15304 A27 1.96722 0.00027 -0.00010 0.00132 0.00122 1.96844 A28 2.15518 -0.00018 -0.00024 -0.00075 -0.00099 2.15419 A29 2.16130 -0.00018 0.00059 -0.00088 -0.00029 2.16101 A30 1.96665 0.00036 -0.00034 0.00164 0.00129 1.96794 A31 1.68387 0.00037 0.00043 0.00218 0.00272 1.68658 A32 1.39955 -0.00025 -0.04478 -0.00871 -0.05193 1.34762 A33 2.40407 0.00021 0.01499 -0.00115 0.01417 2.41824 A34 1.82016 -0.00053 -0.01031 -0.00448 -0.01530 1.80486 D1 0.00651 -0.00009 -0.00838 -0.00327 -0.01162 -0.00511 D2 -3.13117 -0.00008 -0.01015 -0.00356 -0.01366 3.13836 D3 -3.12853 -0.00013 -0.00691 -0.00337 -0.01032 -3.13885 D4 0.01697 -0.00012 -0.00869 -0.00366 -0.01236 0.00461 D5 1.55713 -0.00014 0.00920 -0.00023 0.00878 1.56591 D6 -1.58055 -0.00014 0.00743 -0.00052 0.00674 -1.57381 D7 -0.01171 0.00011 0.00643 0.00274 0.00917 -0.00254 D8 3.13430 0.00007 0.00433 0.00101 0.00529 3.13959 D9 3.12302 0.00015 0.00491 0.00284 0.00781 3.13083 D10 -0.01416 0.00011 0.00281 0.00110 0.00393 -0.01023 D11 -1.46930 0.00001 -0.00115 0.00119 0.00019 -1.46910 D12 1.67672 -0.00003 -0.00325 -0.00055 -0.00369 1.67302 D13 -1.21366 -0.00013 -0.02522 -0.01119 -0.03687 -1.25053 D14 2.67113 -0.00030 -0.04367 -0.00991 -0.05347 2.61766 D15 0.91574 0.00004 -0.02750 -0.01084 -0.03873 0.87701 D16 -1.48265 -0.00013 -0.04595 -0.00956 -0.05533 -1.53798 D17 3.04167 0.00003 -0.02836 -0.01010 -0.03886 3.00281 D18 0.64327 -0.00015 -0.04681 -0.00883 -0.05546 0.58781 D19 0.00877 -0.00005 0.00323 0.00069 0.00388 0.01265 D20 -3.13008 -0.00002 0.00302 0.00002 0.00302 -3.12705 D21 -3.13684 -0.00006 0.00505 0.00099 0.00597 -3.13087 D22 0.00749 -0.00002 0.00484 0.00032 0.00512 0.01261 D23 -0.00406 -0.00008 0.00089 0.00016 0.00103 -0.00303 D24 -3.13415 -0.00008 0.00044 -0.00024 0.00019 -3.13396 D25 -3.14151 -0.00007 -0.00099 -0.00015 -0.00112 3.14055 D26 0.01158 -0.00007 -0.00144 -0.00054 -0.00197 0.00961 D27 -0.02005 0.00018 0.00387 0.00247 0.00638 -0.01366 D28 3.12783 0.00007 0.00978 -0.00054 0.00926 3.13710 D29 -1.32935 -0.00005 0.00026 0.00022 0.00047 -1.32888 D30 3.11888 0.00015 0.00408 0.00312 0.00721 3.12609 D31 -0.01642 0.00004 0.00998 0.00011 0.01009 -0.00633 D32 1.80958 -0.00008 0.00046 0.00087 0.00130 1.81088 D33 0.00216 -0.00007 0.00425 -0.00584 -0.00160 0.00056 D34 -3.13996 -0.00015 0.00266 -0.00431 -0.00167 3.14156 D35 -3.13662 -0.00003 0.00404 -0.00652 -0.00248 -3.13909 D36 0.00445 -0.00011 0.00245 -0.00500 -0.00254 0.00191 D37 0.01576 -0.00017 -0.00624 -0.00319 -0.00945 0.00631 D38 -3.12971 -0.00016 -0.00399 -0.00144 -0.00542 -3.13513 D39 -3.13244 -0.00005 -0.01244 -0.00004 -0.01248 3.13827 D40 0.00528 -0.00004 -0.01019 0.00172 -0.00845 -0.00316 D41 1.28043 0.00025 -0.00458 0.00069 -0.00391 1.27652 D42 -1.86503 0.00026 -0.00232 0.00244 0.00011 -1.86492 D43 1.01615 0.00014 -0.02608 -0.01108 -0.03721 0.97894 D44 -1.15766 0.00009 -0.02469 -0.01095 -0.03564 -1.19330 D45 3.01229 0.00007 -0.02457 -0.01131 -0.03586 2.97643 D46 0.00052 0.00002 0.00106 0.00056 0.00162 0.00214 D47 3.13790 0.00006 0.00306 0.00222 0.00533 -3.13996 D48 -3.13738 0.00001 -0.00109 -0.00111 -0.00221 -3.13960 D49 -0.00001 0.00005 0.00092 0.00055 0.00149 0.00149 D50 0.08268 0.00000 0.01715 0.00745 0.02436 0.10704 D51 1.52305 0.00003 -0.04745 -0.00309 -0.05160 1.47146 Item Value Threshold Converged? Maximum Force 0.001422 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.160983 0.001800 NO RMS Displacement 0.030278 0.001200 NO Predicted change in Energy=-2.206980D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508003 -0.414834 -0.022880 2 6 0 -0.043651 -0.528305 -0.138382 3 6 0 0.746260 0.725665 -0.015172 4 6 0 -0.001047 1.972329 0.228231 5 6 0 -1.344640 1.994678 0.321727 6 6 0 -2.119845 0.766343 0.191206 7 1 0 -2.076560 -1.340874 -0.112167 8 1 0 0.591219 2.882716 0.320650 9 1 0 -1.896198 2.917288 0.495710 10 1 0 -3.203147 0.847874 0.274424 11 6 0 2.085172 0.753089 -0.118908 12 1 0 2.692664 -0.121343 -0.298616 13 6 0 0.524195 -1.727519 -0.348327 14 1 0 -0.038619 -2.644480 -0.438501 15 16 0 -1.295084 0.095628 -3.802152 16 8 0 -0.733318 1.382831 -3.760697 17 8 0 -2.553559 -0.511141 -3.640405 18 1 0 1.589363 -1.881005 -0.435556 19 1 0 2.669268 1.657343 -0.031256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473276 0.000000 3 C 2.526361 1.487139 0.000000 4 C 2.834170 2.527724 1.473731 0.000000 5 C 2.439506 2.875711 2.468959 1.347027 0.000000 6 C 1.347354 2.468871 2.873814 2.438253 1.458350 7 H 1.090311 2.189446 3.499758 3.924402 3.442365 8 H 3.924103 3.499834 2.188535 1.090012 2.129827 9 H 3.394506 3.963094 3.470849 2.134500 1.088897 10 H 2.134557 3.470834 3.961896 3.394109 2.184364 11 C 3.779441 2.484801 1.343205 2.441181 3.674141 12 H 4.219926 2.771049 2.141553 3.452116 4.600238 13 C 2.441083 1.343369 2.485642 3.781160 4.218562 14 H 2.702434 2.137357 3.486133 4.664855 4.879080 15 S 3.819529 3.921554 4.348017 4.630392 4.540399 16 O 4.219362 4.153222 4.080438 4.098204 4.173039 17 O 3.766821 4.308607 5.055770 5.258258 4.841395 18 H 3.451613 2.141225 2.771691 4.221160 4.919631 19 H 4.663001 3.485465 2.136876 2.701320 4.043494 6 7 8 9 10 6 C 0.000000 7 H 2.129383 0.000000 8 H 3.441752 5.014288 0.000000 9 H 2.183874 4.305112 2.493809 0.000000 10 H 1.089548 2.491840 4.305802 2.457551 0.000000 11 C 4.216458 4.658835 2.638261 4.573054 5.303773 12 H 4.918145 4.926207 3.718055 5.560745 6.002361 13 C 3.674424 2.639923 4.659001 5.305180 4.573133 14 H 4.044966 2.441124 5.614526 5.937728 4.766449 15 S 4.132432 4.036115 5.321983 5.176362 4.563447 16 O 4.233209 4.747066 4.545486 4.671600 4.761138 17 O 4.062181 3.655741 6.090800 5.412365 4.194612 18 H 4.599946 3.719585 4.925563 6.003333 5.560486 19 H 4.876369 5.614155 2.437963 4.765357 5.935818 11 12 13 14 15 11 C 0.000000 12 H 1.079802 0.000000 13 C 2.939846 2.698987 0.000000 14 H 4.019466 3.720981 1.079680 0.000000 15 S 5.042288 5.312624 4.308428 4.516752 0.000000 16 O 4.647912 5.097636 4.785383 5.266767 1.405060 17 O 5.959618 6.232363 4.667968 4.596547 1.406446 18 H 2.698989 2.081450 1.079699 1.798118 4.853976 19 H 1.080059 1.798820 4.019846 5.099430 5.689877 16 17 18 19 16 O 0.000000 17 O 2.629616 0.000000 18 H 5.206154 5.413999 0.000000 19 H 5.055855 6.708666 3.721499 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707185 -0.624769 1.500528 2 6 0 -1.250292 0.586571 0.861598 3 6 0 -1.857638 0.428801 -0.486668 4 6 0 -1.879494 -0.927827 -1.061965 5 6 0 -1.360790 -1.988546 -0.413657 6 6 0 -0.756504 -1.832037 0.904345 7 1 0 -0.266822 -0.497579 2.489811 8 1 0 -2.331505 -1.029045 -2.048659 9 1 0 -1.372189 -2.989489 -0.842236 10 1 0 -0.352473 -2.726090 1.378205 11 6 0 -2.370843 1.460641 -1.176687 12 1 0 -2.385017 2.478176 -0.815587 13 6 0 -1.182805 1.769524 1.494615 14 1 0 -0.745273 1.896143 2.473514 15 16 0 2.486967 0.419813 -0.314696 16 8 0 2.050833 0.095434 -1.610366 17 8 0 2.978703 -0.237158 0.827527 18 1 0 -1.566920 2.692298 1.086335 19 1 0 -2.814259 1.358223 -2.156187 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2497161 0.6007075 0.5819641 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 322.3326051798 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.001413 0.005464 0.009033 Ang= -1.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134041925099E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000274264 0.000839426 0.000400850 2 6 -0.000487979 -0.000133070 -0.000073406 3 6 -0.000088852 0.000431424 0.000308644 4 6 -0.000679551 -0.000388878 -0.000382944 5 6 0.000278691 -0.000103820 0.000026865 6 6 0.000347281 -0.000498673 -0.000013325 7 1 0.000027683 -0.000035026 -0.000309353 8 1 0.000126756 0.000033783 0.000047198 9 1 0.000073242 0.000012349 -0.000039316 10 1 0.000065871 -0.000085424 -0.000021877 11 6 0.000665655 0.000024717 0.000049468 12 1 -0.000106282 -0.000138403 0.000023884 13 6 0.000227233 -0.000569621 -0.000066830 14 1 -0.000159783 0.000078644 0.000092414 15 16 -0.000077755 -0.000127492 0.000500390 16 8 -0.000183332 0.000190254 -0.000471355 17 8 0.000282043 0.000166540 0.000011820 18 1 0.000081059 0.000195264 -0.000025341 19 1 -0.000117716 0.000108006 -0.000057786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000839426 RMS 0.000280661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000750054 RMS 0.000155635 Search for a local minimum. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 DE= -5.25D-05 DEPred=-2.21D-05 R= 2.38D+00 TightC=F SS= 1.41D+00 RLast= 2.96D-01 DXNew= 2.0859D+00 8.8663D-01 Trust test= 2.38D+00 RLast= 2.96D-01 DXMaxT set to 1.24D+00 ITU= 1 1 1 1 1 0 -1 1 1 0 0 0 -1 0 1 0 -1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00034 0.00376 0.01322 0.01632 0.01715 Eigenvalues --- 0.02021 0.02083 0.02181 0.02313 0.02356 Eigenvalues --- 0.02792 0.03020 0.03993 0.04169 0.04424 Eigenvalues --- 0.05137 0.06438 0.07514 0.08974 0.10960 Eigenvalues --- 0.13670 0.14054 0.15996 0.16003 0.16008 Eigenvalues --- 0.16068 0.16106 0.16721 0.17573 0.19890 Eigenvalues --- 0.23087 0.25001 0.25110 0.33660 0.33722 Eigenvalues --- 0.33742 0.33836 0.35743 0.37159 0.37225 Eigenvalues --- 0.37230 0.37266 0.40300 0.41212 0.43473 Eigenvalues --- 0.45365 0.46444 0.58869 0.63810 0.77739 Eigenvalues --- 0.81083 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-5.49075543D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.25058 -2.03866 0.57356 0.43781 -0.22328 Iteration 1 RMS(Cart)= 0.02383840 RMS(Int)= 0.00054082 Iteration 2 RMS(Cart)= 0.00052642 RMS(Int)= 0.00021120 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00021120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78409 -0.00012 -0.00016 -0.00009 -0.00030 2.78379 R2 2.54613 -0.00075 -0.00089 0.00003 -0.00085 2.54528 R3 2.06039 0.00004 0.00019 0.00015 0.00035 2.06074 R4 7.21786 -0.00015 0.10466 0.00104 0.10571 7.32357 R5 2.81028 0.00025 0.00016 0.00029 0.00022 2.81050 R6 2.53860 0.00033 0.00034 0.00010 0.00044 2.53904 R7 2.78495 -0.00019 -0.00028 -0.00002 -0.00046 2.78449 R8 2.53829 0.00044 0.00094 -0.00029 0.00065 2.53894 R9 2.54551 -0.00041 -0.00027 -0.00019 -0.00033 2.54518 R10 2.05982 0.00010 0.00017 0.00015 0.00032 2.06014 R11 7.74448 0.00011 0.13977 0.00203 0.14181 7.88629 R12 2.75588 -0.00010 -0.00061 0.00003 -0.00045 2.75543 R13 2.05772 -0.00003 0.00009 -0.00004 0.00005 2.05777 R14 2.05895 -0.00007 -0.00017 -0.00004 -0.00020 2.05875 R15 2.04053 0.00005 0.00007 -0.00002 0.00004 2.04057 R16 2.04102 0.00002 0.00013 -0.00012 0.00001 2.04102 R17 2.04030 0.00001 0.00028 -0.00010 0.00018 2.04048 R18 2.04033 0.00005 0.00008 -0.00002 0.00007 2.04040 R19 2.65518 -0.00003 -0.00053 0.00029 -0.00013 2.65505 R20 2.65780 -0.00032 -0.00065 -0.00008 -0.00074 2.65706 A1 2.13097 0.00013 0.00059 0.00026 0.00087 2.13184 A2 2.03361 -0.00015 -0.00078 -0.00024 -0.00120 2.03241 A3 1.44780 0.00006 -0.00139 -0.00010 -0.00144 1.44636 A4 2.11858 0.00002 0.00019 -0.00001 0.00034 2.11891 A5 1.63621 -0.00012 0.01288 -0.00009 0.01248 1.64870 A6 1.63239 -0.00004 -0.01176 -0.00119 -0.01276 1.61962 A7 2.04486 -0.00008 -0.00013 -0.00024 -0.00030 2.04456 A8 2.09572 0.00006 0.00006 0.00026 0.00028 2.09601 A9 2.14260 0.00002 0.00008 -0.00002 0.00002 2.14262 A10 2.04612 -0.00022 -0.00066 -0.00010 -0.00079 2.04534 A11 2.14157 0.00008 0.00029 -0.00010 0.00020 2.14177 A12 2.09549 0.00014 0.00037 0.00020 0.00059 2.09608 A13 2.13092 0.00013 0.00062 0.00034 0.00096 2.13188 A14 2.03197 -0.00014 -0.00082 -0.00015 -0.00103 2.03094 A15 1.37777 0.00028 0.00397 0.00399 0.00773 1.38550 A16 2.12026 0.00001 0.00019 -0.00018 0.00009 2.12035 A17 1.46230 -0.00001 0.00220 -0.00109 0.00110 1.46341 A18 1.87523 -0.00011 -0.00595 -0.00138 -0.00714 1.86809 A19 2.10601 0.00001 -0.00005 -0.00022 -0.00030 2.10571 A20 2.12985 -0.00007 -0.00092 0.00018 -0.00073 2.12912 A21 2.04733 0.00007 0.00097 0.00004 0.00101 2.04834 A22 2.10741 0.00003 -0.00030 -0.00004 -0.00049 2.10692 A23 2.12850 -0.00010 -0.00086 0.00015 -0.00064 2.12786 A24 2.04727 0.00007 0.00117 -0.00011 0.00112 2.04840 A25 2.16171 -0.00013 -0.00102 -0.00029 -0.00131 2.16040 A26 2.15304 -0.00009 -0.00085 -0.00014 -0.00099 2.15204 A27 1.96844 0.00021 0.00187 0.00043 0.00230 1.97074 A28 2.15419 -0.00012 -0.00122 -0.00020 -0.00142 2.15277 A29 2.16101 -0.00014 -0.00087 -0.00038 -0.00125 2.15977 A30 1.96794 0.00026 0.00209 0.00058 0.00267 1.97061 A31 1.68658 0.00037 0.00329 0.00276 0.00588 1.69247 A32 1.34762 -0.00025 -0.03647 -0.00246 -0.03902 1.30859 A33 2.41824 -0.00006 0.00785 -0.00147 0.00495 2.42320 A34 1.80486 -0.00045 -0.01288 -0.00393 -0.01702 1.78785 D1 -0.00511 0.00000 -0.00928 -0.00195 -0.01122 -0.01633 D2 3.13836 0.00000 -0.01081 -0.00221 -0.01296 3.12540 D3 -3.13885 -0.00012 -0.00877 -0.00351 -0.01233 3.13200 D4 0.00461 -0.00012 -0.01031 -0.00377 -0.01406 -0.00945 D5 1.56591 -0.00013 0.00505 -0.00215 0.00259 1.56849 D6 -1.57381 -0.00013 0.00352 -0.00241 0.00085 -1.57296 D7 -0.00254 0.00003 0.00746 0.00134 0.00884 0.00631 D8 3.13959 -0.00001 0.00378 0.00061 0.00433 -3.13926 D9 3.13083 0.00015 0.00693 0.00297 0.00999 3.14082 D10 -0.01023 0.00011 0.00325 0.00224 0.00549 -0.00474 D11 -1.46910 0.00004 0.00107 0.00151 0.00275 -1.46635 D12 1.67302 0.00000 -0.00261 0.00078 -0.00176 1.67126 D13 -1.25053 -0.00021 -0.03059 -0.01046 -0.04102 -1.29155 D14 2.61766 -0.00009 -0.03959 -0.00857 -0.04866 2.56900 D15 0.87701 -0.00006 -0.03131 -0.01018 -0.04143 0.83558 D16 -1.53798 0.00005 -0.04031 -0.00829 -0.04907 -1.58705 D17 3.00281 -0.00006 -0.03100 -0.01034 -0.04124 2.96157 D18 0.58781 0.00006 -0.04000 -0.00845 -0.04888 0.53893 D19 0.01265 -0.00007 0.00273 0.00055 0.00323 0.01588 D20 -3.12705 -0.00004 0.00173 -0.00017 0.00159 -3.12546 D21 -3.13087 -0.00007 0.00431 0.00081 0.00501 -3.12586 D22 0.01261 -0.00005 0.00331 0.00009 0.00338 0.01599 D23 -0.00303 -0.00006 -0.00068 0.00035 -0.00035 -0.00338 D24 -3.13396 -0.00004 -0.00127 0.00059 -0.00070 -3.13467 D25 3.14055 -0.00006 -0.00230 0.00009 -0.00218 3.13836 D26 0.00961 -0.00004 -0.00289 0.00032 -0.00254 0.00708 D27 -0.01366 0.00011 0.00572 0.00151 0.00727 -0.00639 D28 3.13710 -0.00003 0.00521 -0.00012 0.00519 -3.14090 D29 -1.32888 -0.00002 0.00043 0.00020 0.00086 -1.32802 D30 3.12609 0.00009 0.00669 0.00222 0.00886 3.13495 D31 -0.00633 -0.00005 0.00618 0.00058 0.00678 0.00044 D32 1.81088 -0.00004 0.00141 0.00090 0.00245 1.81333 D33 0.00056 -0.00004 -0.00524 0.00421 -0.00108 -0.00052 D34 3.14156 -0.00008 -0.00522 0.00361 -0.00166 3.13990 D35 -3.13909 -0.00002 -0.00627 0.00347 -0.00276 3.14134 D36 0.00191 -0.00006 -0.00624 0.00286 -0.00334 -0.00143 D37 0.00631 -0.00009 -0.00805 -0.00225 -0.01028 -0.00398 D38 -3.13513 -0.00010 -0.00439 -0.00095 -0.00527 -3.14040 D39 3.13827 0.00006 -0.00751 -0.00053 -0.00810 3.13017 D40 -0.00316 0.00005 -0.00385 0.00076 -0.00309 -0.00625 D41 1.27652 0.00020 -0.00188 0.00176 -0.00040 1.27612 D42 -1.86492 0.00019 0.00178 0.00306 0.00462 -1.86030 D43 0.97894 0.00006 -0.03026 -0.01073 -0.04062 0.93832 D44 -1.19330 0.00000 -0.02912 -0.01037 -0.03926 -1.23256 D45 2.97643 -0.00001 -0.02960 -0.00977 -0.03925 2.93718 D46 0.00214 0.00002 0.00141 0.00082 0.00217 0.00431 D47 -3.13996 0.00006 0.00492 0.00151 0.00648 -3.13348 D48 -3.13960 0.00003 -0.00208 -0.00042 -0.00262 3.14097 D49 0.00149 0.00006 0.00143 0.00028 0.00169 0.00317 D50 0.10704 0.00004 0.01977 0.00695 0.02587 0.13291 D51 1.47146 0.00009 -0.03424 0.00652 -0.02755 1.44390 Item Value Threshold Converged? Maximum Force 0.000750 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.119703 0.001800 NO RMS Displacement 0.023834 0.001200 NO Predicted change in Energy=-1.475924D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510278 -0.408995 -0.019641 2 6 0 -0.046381 -0.526289 -0.135099 3 6 0 0.746549 0.725830 -0.011050 4 6 0 0.001627 1.972694 0.237134 5 6 0 -1.340894 1.996599 0.342393 6 6 0 -2.118981 0.770830 0.207628 7 1 0 -2.081080 -1.332561 -0.121565 8 1 0 0.595962 2.882377 0.325090 9 1 0 -1.888896 2.919741 0.524756 10 1 0 -3.201843 0.852974 0.294487 11 6 0 2.085732 0.750686 -0.116386 12 1 0 2.690153 -0.125677 -0.297175 13 6 0 0.518859 -1.727222 -0.343741 14 1 0 -0.047348 -2.642359 -0.432358 15 16 0 -1.287945 0.100213 -3.855071 16 8 0 -0.775585 1.408083 -3.824041 17 8 0 -2.509818 -0.563257 -3.645721 18 1 0 1.583880 -1.881797 -0.431275 19 1 0 2.670757 1.654413 -0.029435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473120 0.000000 3 C 2.526097 1.487255 0.000000 4 C 2.832708 2.527010 1.473490 0.000000 5 C 2.438573 2.875539 2.469249 1.346853 0.000000 6 C 1.346906 2.468937 2.874214 2.437689 1.458112 7 H 1.090494 2.188665 3.499238 3.923142 3.441865 8 H 3.922781 3.499054 2.187775 1.090180 2.129862 9 H 3.394143 3.963003 3.470721 2.133941 1.088924 10 H 2.133690 3.470425 3.962236 3.394007 2.184790 11 C 3.779617 2.485341 1.343549 2.441674 3.674852 12 H 4.219113 2.770447 2.141152 3.452075 4.600265 13 C 2.441344 1.343602 2.485958 3.780783 4.218566 14 H 2.701558 2.136848 3.486040 4.663619 4.877851 15 S 3.875468 3.971421 4.393981 4.681382 4.606278 16 O 4.279604 4.228691 4.161882 4.173247 4.245598 17 O 3.764484 4.288865 5.047426 5.273991 4.881015 18 H 3.451435 2.140765 2.770818 4.219881 4.918823 19 H 4.662488 3.485608 2.136628 2.701224 4.043351 6 7 8 9 10 6 C 0.000000 7 H 2.129333 0.000000 8 H 3.441415 5.013158 0.000000 9 H 2.184337 4.305431 2.493147 0.000000 10 H 1.089442 2.491139 4.306128 2.459346 0.000000 11 C 4.217226 4.658569 2.637882 4.573131 5.304500 12 H 4.917959 4.924639 3.717693 5.560381 6.001953 13 C 3.674570 2.639091 4.658506 5.305265 4.572566 14 H 4.043650 2.438899 5.613402 5.936694 4.764084 15 S 4.200699 4.076883 5.363143 5.243451 4.631252 16 O 4.297111 4.787878 4.611938 4.736730 4.812188 17 O 4.096443 3.632537 6.106195 5.468977 4.243802 18 H 4.599544 3.718805 4.923964 6.002411 5.559573 19 H 4.876320 5.613417 2.436874 4.764307 5.935879 11 12 13 14 15 11 C 0.000000 12 H 1.079825 0.000000 13 C 2.940546 2.698450 0.000000 14 H 4.020277 3.721005 1.079778 0.000000 15 S 5.077655 5.341809 4.351264 4.558042 0.000000 16 O 4.729271 5.177117 4.859857 5.332909 1.404991 17 O 5.941526 6.200318 4.629338 4.551058 1.406056 18 H 2.698329 2.079851 1.079734 1.799822 4.888571 19 H 1.080063 1.800217 4.020560 5.100264 5.720345 16 17 18 19 16 O 0.000000 17 O 2.631643 0.000000 18 H 5.282163 5.369318 0.000000 19 H 5.131957 6.695815 3.721231 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741647 -0.599804 1.505362 2 6 0 -1.261635 0.609329 0.843778 3 6 0 -1.860029 0.439510 -0.507153 4 6 0 -1.900052 -0.926163 -1.058974 5 6 0 -1.413076 -1.985891 -0.385295 6 6 0 -0.814569 -1.817133 0.933568 7 1 0 -0.297074 -0.460856 2.491377 8 1 0 -2.340797 -1.035099 -2.050120 9 1 0 -1.442999 -2.993933 -0.796041 10 1 0 -0.430699 -2.709266 1.427154 11 6 0 -2.351046 1.468199 -1.218367 12 1 0 -2.352396 2.491049 -0.872248 13 6 0 -1.184047 1.800695 1.460134 14 1 0 -0.754320 1.934281 2.441667 15 16 0 2.529694 0.394858 -0.318981 16 8 0 2.130024 0.007589 -1.609053 17 8 0 2.949633 -0.201873 0.882916 18 1 0 -1.551296 2.721932 1.033195 19 1 0 -2.786166 1.356005 -2.200518 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2433514 0.5901396 0.5733039 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 321.6249709969 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.010038 0.004931 0.005489 Ang= 1.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134341746964E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133421 0.000136606 0.000345830 2 6 -0.000191312 -0.000190172 -0.000120623 3 6 0.000154969 0.000227924 0.000167113 4 6 -0.000237485 -0.000140462 -0.000201734 5 6 0.000185762 0.000107224 -0.000124133 6 6 0.000038845 -0.000222162 -0.000071947 7 1 -0.000019034 -0.000019354 -0.000167623 8 1 0.000050806 0.000015674 0.000142751 9 1 -0.000002457 -0.000032244 -0.000033628 10 1 0.000030545 0.000017438 -0.000004836 11 6 0.000110816 0.000028905 -0.000039763 12 1 -0.000020558 -0.000020344 0.000023211 13 6 0.000059167 -0.000173452 -0.000047562 14 1 -0.000013311 0.000042800 0.000026325 15 16 0.000184292 -0.000038099 0.000529401 16 8 -0.000360105 -0.000006363 -0.000429995 17 8 0.000179126 0.000242141 0.000000366 18 1 0.000016402 0.000039885 0.000006838 19 1 -0.000033049 -0.000015946 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529401 RMS 0.000157609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000368053 RMS 0.000097264 Search for a local minimum. Step number 24 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 DE= -3.00D-05 DEPred=-1.48D-05 R= 2.03D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-01 DXNew= 2.0859D+00 6.9400D-01 Trust test= 2.03D+00 RLast= 2.31D-01 DXMaxT set to 1.24D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 0 0 0 -1 0 1 0 -1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00032 0.00269 0.01353 0.01632 0.01723 Eigenvalues --- 0.02015 0.02103 0.02182 0.02295 0.02423 Eigenvalues --- 0.02897 0.03014 0.03870 0.04122 0.04436 Eigenvalues --- 0.04891 0.06378 0.07532 0.08996 0.10919 Eigenvalues --- 0.12543 0.14128 0.15994 0.16003 0.16006 Eigenvalues --- 0.16067 0.16104 0.16537 0.17371 0.19854 Eigenvalues --- 0.23072 0.25001 0.25069 0.33637 0.33712 Eigenvalues --- 0.33722 0.33825 0.35722 0.37158 0.37223 Eigenvalues --- 0.37230 0.37260 0.40457 0.41304 0.43490 Eigenvalues --- 0.45388 0.46359 0.58583 0.63525 0.77884 Eigenvalues --- 0.80843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-3.04772172D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.33473 -1.75549 0.17055 0.51345 -0.26324 Iteration 1 RMS(Cart)= 0.01942129 RMS(Int)= 0.00042967 Iteration 2 RMS(Cart)= 0.00045713 RMS(Int)= 0.00008662 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00008662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78379 0.00003 -0.00021 0.00015 -0.00009 2.78370 R2 2.54528 -0.00020 -0.00032 -0.00015 -0.00045 2.54483 R3 2.06074 0.00004 0.00059 -0.00007 0.00052 2.06125 R4 7.32357 -0.00020 0.06721 -0.00742 0.05981 7.38338 R5 2.81050 0.00024 0.00054 0.00021 0.00065 2.81115 R6 2.53904 0.00011 0.00032 -0.00007 0.00025 2.53929 R7 2.78449 -0.00002 -0.00038 0.00014 -0.00028 2.78421 R8 2.53894 0.00006 0.00042 -0.00008 0.00033 2.53927 R9 2.54518 -0.00016 -0.00021 -0.00010 -0.00027 2.54492 R10 2.06014 0.00005 0.00058 -0.00011 0.00047 2.06062 R11 7.88629 0.00012 0.09053 -0.00671 0.08381 7.97010 R12 2.75543 0.00005 -0.00010 0.00007 0.00003 2.75546 R13 2.05777 -0.00003 0.00001 -0.00010 -0.00009 2.05768 R14 2.05875 -0.00003 -0.00013 -0.00009 -0.00021 2.05853 R15 2.04057 0.00000 0.00006 -0.00005 0.00001 2.04058 R16 2.04102 -0.00003 -0.00006 -0.00008 -0.00014 2.04088 R17 2.04048 -0.00003 0.00004 -0.00004 0.00000 2.04048 R18 2.04040 0.00001 0.00010 -0.00004 0.00006 2.04046 R19 2.65505 -0.00021 0.00019 0.00004 0.00027 2.65532 R20 2.65706 -0.00027 -0.00036 0.00047 0.00011 2.65717 A1 2.13184 0.00003 0.00105 -0.00030 0.00076 2.13260 A2 2.03241 -0.00004 -0.00183 0.00071 -0.00115 2.03126 A3 1.44636 0.00001 -0.00082 -0.00022 -0.00106 1.44530 A4 2.11891 0.00002 0.00079 -0.00041 0.00041 2.11932 A5 1.64870 -0.00017 0.00756 -0.00133 0.00611 1.65481 A6 1.61962 0.00005 -0.00906 0.00084 -0.00812 1.61150 A7 2.04456 -0.00004 -0.00046 0.00003 -0.00042 2.04414 A8 2.09601 0.00005 0.00056 -0.00003 0.00052 2.09652 A9 2.14262 -0.00001 -0.00010 0.00000 -0.00010 2.14252 A10 2.04534 -0.00007 -0.00081 0.00015 -0.00066 2.04468 A11 2.14177 0.00001 -0.00001 0.00000 -0.00001 2.14176 A12 2.09608 0.00006 0.00082 -0.00015 0.00067 2.09674 A13 2.13188 0.00004 0.00125 -0.00028 0.00096 2.13284 A14 2.03094 -0.00003 -0.00138 0.00055 -0.00086 2.03008 A15 1.38550 0.00018 0.00916 0.00400 0.01307 1.39856 A16 2.12035 -0.00001 0.00016 -0.00027 -0.00008 2.12027 A17 1.46341 -0.00007 -0.00016 -0.00223 -0.00244 1.46096 A18 1.86809 -0.00002 -0.00525 -0.00205 -0.00719 1.86091 A19 2.10571 0.00003 -0.00051 0.00011 -0.00043 2.10528 A20 2.12912 0.00001 -0.00039 0.00032 -0.00006 2.12906 A21 2.04834 -0.00003 0.00088 -0.00043 0.00045 2.04880 A22 2.10692 0.00002 -0.00063 0.00028 -0.00040 2.10652 A23 2.12786 0.00001 -0.00021 0.00017 -0.00001 2.12785 A24 2.04840 -0.00003 0.00082 -0.00045 0.00039 2.04879 A25 2.16040 -0.00003 -0.00141 0.00042 -0.00099 2.15941 A26 2.15204 -0.00001 -0.00100 0.00036 -0.00064 2.15140 A27 1.97074 0.00003 0.00241 -0.00078 0.00163 1.97237 A28 2.15277 -0.00002 -0.00139 0.00039 -0.00100 2.15177 A29 2.15977 -0.00003 -0.00152 0.00048 -0.00104 2.15872 A30 1.97061 0.00005 0.00292 -0.00087 0.00205 1.97265 A31 1.69247 0.00037 0.00664 0.00335 0.00958 1.70205 A32 1.30859 -0.00024 -0.02620 0.00026 -0.02603 1.28256 A33 2.42320 -0.00011 -0.00014 -0.00051 -0.00039 2.42281 A34 1.78785 -0.00035 -0.01522 -0.00411 -0.01960 1.76825 D1 -0.01633 0.00007 -0.00944 -0.00113 -0.01058 -0.02691 D2 3.12540 0.00007 -0.01068 -0.00166 -0.01231 3.11309 D3 3.13200 -0.00007 -0.01148 -0.00207 -0.01358 3.11843 D4 -0.00945 -0.00007 -0.01272 -0.00260 -0.01531 -0.02476 D5 1.56849 -0.00013 -0.00111 -0.00281 -0.00407 1.56443 D6 -1.57296 -0.00013 -0.00235 -0.00334 -0.00580 -1.57876 D7 0.00631 -0.00004 0.00744 0.00077 0.00823 0.01454 D8 -3.13926 -0.00006 0.00331 0.00067 0.00395 -3.13531 D9 3.14082 0.00011 0.00957 0.00176 0.01138 -3.13098 D10 -0.00474 0.00009 0.00544 0.00166 0.00710 0.00236 D11 -1.46635 0.00006 0.00369 0.00187 0.00565 -1.46070 D12 1.67126 0.00004 -0.00044 0.00177 0.00137 1.67264 D13 -1.29155 -0.00015 -0.03675 -0.01008 -0.04707 -1.33862 D14 2.56900 0.00004 -0.03876 -0.00862 -0.04732 2.52167 D15 0.83558 -0.00010 -0.03642 -0.01025 -0.04691 0.78867 D16 -1.58705 0.00008 -0.03843 -0.00879 -0.04717 -1.63422 D17 2.96157 -0.00010 -0.03601 -0.01070 -0.04688 2.91469 D18 0.53893 0.00009 -0.03802 -0.00924 -0.04713 0.49180 D19 0.01588 -0.00006 0.00245 0.00052 0.00296 0.01884 D20 -3.12546 -0.00005 0.00067 0.00044 0.00114 -3.12432 D21 -3.12586 -0.00006 0.00372 0.00106 0.00474 -3.12112 D22 0.01599 -0.00004 0.00195 0.00098 0.00293 0.01891 D23 -0.00338 -0.00002 -0.00002 0.00081 0.00078 -0.00260 D24 -3.13467 0.00000 -0.00023 0.00097 0.00072 -3.13395 D25 3.13836 -0.00002 -0.00133 0.00025 -0.00106 3.13731 D26 0.00708 0.00000 -0.00154 0.00041 -0.00111 0.00596 D27 -0.00639 0.00003 0.00667 0.00045 0.00713 0.00074 D28 -3.14090 -0.00006 0.00245 0.00079 0.00329 -3.13761 D29 -1.32802 0.00001 0.00093 0.00031 0.00139 -1.32662 D30 3.13495 0.00001 0.00840 0.00053 0.00890 -3.13934 D31 0.00044 -0.00007 0.00418 0.00087 0.00506 0.00550 D32 1.81333 -0.00001 0.00266 0.00039 0.00316 1.81649 D33 -0.00052 -0.00003 -0.00070 0.00006 -0.00066 -0.00118 D34 3.13990 -0.00001 -0.00070 0.00050 -0.00022 3.13968 D35 3.14134 -0.00001 -0.00253 -0.00002 -0.00253 3.13881 D36 -0.00143 0.00001 -0.00253 0.00041 -0.00209 -0.00352 D37 -0.00398 0.00000 -0.00922 -0.00086 -0.01008 -0.01406 D38 -3.14040 -0.00003 -0.00441 -0.00064 -0.00501 3.13778 D39 3.13017 0.00009 -0.00480 -0.00122 -0.00605 3.12412 D40 -0.00625 0.00005 0.00002 -0.00099 -0.00098 -0.00723 D41 1.27612 0.00016 0.00145 0.00257 0.00388 1.28000 D42 -1.86030 0.00012 0.00626 0.00279 0.00895 -1.85135 D43 0.93832 -0.00003 -0.03616 -0.01062 -0.04660 0.89172 D44 -1.23256 -0.00005 -0.03514 -0.00996 -0.04498 -1.27754 D45 2.93718 -0.00001 -0.03494 -0.00891 -0.04380 2.89338 D46 0.00431 0.00000 0.00211 0.00025 0.00234 0.00665 D47 -3.13348 0.00002 0.00606 0.00035 0.00643 -3.12705 D48 3.14097 0.00004 -0.00250 0.00004 -0.00251 3.13846 D49 0.00317 0.00006 0.00146 0.00014 0.00158 0.00476 D50 0.13291 0.00005 0.02267 0.00679 0.02926 0.16217 D51 1.44390 0.00012 -0.01065 0.01113 0.00052 1.44442 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.091956 0.001800 NO RMS Displacement 0.019433 0.001200 NO Predicted change in Energy=-9.289849D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.512035 -0.405991 -0.018208 2 6 0 -0.048371 -0.526716 -0.132429 3 6 0 0.746847 0.724581 -0.010623 4 6 0 0.003486 1.972112 0.237993 5 6 0 -1.338012 1.997291 0.353678 6 6 0 -2.118366 0.773070 0.217771 7 1 0 -2.084698 -1.327383 -0.131661 8 1 0 0.599395 2.881523 0.321082 9 1 0 -1.883570 2.920852 0.540909 10 1 0 -3.200826 0.856310 0.307137 11 6 0 2.086218 0.747036 -0.116347 12 1 0 2.688301 -0.131324 -0.295268 13 6 0 0.515220 -1.729444 -0.335971 14 1 0 -0.053290 -2.643415 -0.421830 15 16 0 -1.278690 0.113153 -3.883647 16 8 0 -0.824246 1.442616 -3.863545 17 8 0 -2.465329 -0.603279 -3.647487 18 1 0 1.580300 -1.884974 -0.421476 19 1 0 2.672134 1.650263 -0.031146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473070 0.000000 3 C 2.526024 1.487599 0.000000 4 C 2.831575 2.526666 1.473340 0.000000 5 C 2.438104 2.875776 2.469644 1.346712 0.000000 6 C 1.346666 2.469203 2.874710 2.437287 1.458129 7 H 1.090769 2.188081 3.498979 3.922222 3.441882 8 H 3.921862 3.498766 2.187274 1.090431 2.129900 9 H 3.393896 3.963213 3.470862 2.133739 1.088877 10 H 2.133370 3.470440 3.962631 3.393731 2.184967 11 C 3.779752 2.485794 1.343725 2.442159 3.675515 12 H 4.218416 2.769878 2.140758 3.452108 4.600362 13 C 2.441775 1.343733 2.486311 3.780586 4.218843 14 H 2.701280 2.136397 3.486073 4.662798 4.877302 15 S 3.907119 3.999344 4.413270 4.699747 4.637718 16 O 4.321692 4.289695 4.222430 4.217596 4.284460 17 O 3.757573 4.266519 5.030712 5.274906 4.903380 18 H 3.451457 2.140323 2.770058 4.218810 4.918271 19 H 4.662147 3.485777 2.136361 2.701427 4.043487 6 7 8 9 10 6 C 0.000000 7 H 2.129587 0.000000 8 H 3.441289 5.012407 0.000000 9 H 2.184608 4.305845 2.492987 0.000000 10 H 1.089328 2.491345 4.306201 2.460111 0.000000 11 C 4.217919 4.658324 2.637806 4.573475 5.305103 12 H 4.917844 4.923296 3.717615 5.560303 6.001678 13 C 3.674912 2.638744 4.658307 5.305503 4.572604 14 H 4.043018 2.437777 5.612740 5.936148 4.763030 15 S 4.238181 4.099048 5.373158 5.275012 4.670071 16 O 4.333611 4.815454 4.648474 4.765140 4.835957 17 O 4.117637 3.609742 6.106219 5.504598 4.279066 18 H 4.599344 3.718483 4.922709 6.001712 5.559198 19 H 4.876506 5.612836 2.436455 4.764040 5.936030 11 12 13 14 15 11 C 0.000000 12 H 1.079830 0.000000 13 C 2.940956 2.697764 0.000000 14 H 4.020693 3.720611 1.079777 0.000000 15 S 5.090870 5.354741 4.381698 4.591780 0.000000 16 O 4.795427 5.248607 4.929494 5.397724 1.405132 17 O 5.916830 6.166038 4.595438 4.514969 1.406115 18 H 2.697505 2.078192 1.079767 1.801069 4.914566 19 H 1.079989 1.801131 4.020897 5.100612 5.728305 16 17 18 19 16 O 0.000000 17 O 2.631639 0.000000 18 H 5.357475 5.330760 0.000000 19 H 5.191828 6.674571 3.720532 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764593 -0.534828 1.526082 2 6 0 -1.272164 0.648746 0.810919 3 6 0 -1.857990 0.426306 -0.538259 4 6 0 -1.901939 -0.961237 -1.031737 5 6 0 -1.437202 -1.996118 -0.306015 6 6 0 -0.848024 -1.775643 1.009432 7 1 0 -0.317374 -0.355046 2.504576 8 1 0 -2.330473 -1.108188 -2.023606 9 1 0 -1.474619 -3.020695 -0.672750 10 1 0 -0.476376 -2.648558 1.544720 11 6 0 -2.336010 1.427411 -1.296469 12 1 0 -2.335107 2.463352 -0.991741 13 6 0 -1.197053 1.863878 1.379629 14 1 0 -0.777200 2.034582 2.359680 15 16 0 2.550162 0.372137 -0.332788 16 8 0 2.192215 -0.121787 -1.598611 17 8 0 2.922375 -0.122561 0.929706 18 1 0 -1.556808 2.767694 0.911023 19 1 0 -2.761504 1.276354 -2.277546 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2384067 0.5843494 0.5690553 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 321.2221342005 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999711 0.023524 0.004337 0.002226 Ang= 2.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134580674807E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085363 -0.000317249 0.000128151 2 6 0.000031760 -0.000033009 -0.000113921 3 6 0.000140791 -0.000034234 0.000053132 4 6 0.000158153 0.000076166 0.000121671 5 6 0.000078421 0.000081445 -0.000318420 6 6 -0.000040456 -0.000022786 -0.000135288 7 1 -0.000028712 0.000038052 0.000067223 8 1 -0.000036041 -0.000035734 0.000151402 9 1 -0.000038745 -0.000029484 -0.000012935 10 1 -0.000003157 0.000047897 0.000003382 11 6 -0.000251102 0.000020248 -0.000078699 12 1 0.000052014 0.000056748 0.000008978 13 6 -0.000056230 0.000149795 -0.000017703 14 1 0.000071318 -0.000024822 -0.000016355 15 16 0.000152546 0.000030928 0.000573224 16 8 -0.000389062 -0.000140073 -0.000407091 17 8 0.000224029 0.000284531 -0.000032903 18 1 -0.000026840 -0.000082838 0.000004662 19 1 0.000046676 -0.000065580 0.000021490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000573224 RMS 0.000152436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000351260 RMS 0.000097045 Search for a local minimum. Step number 25 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 DE= -2.39D-05 DEPred=-9.29D-06 R= 2.57D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 2.0859D+00 5.5279D-01 Trust test= 2.57D+00 RLast= 1.84D-01 DXMaxT set to 1.24D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 1 0 0 0 -1 0 1 0 -1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00035 0.00152 0.01420 0.01631 0.01737 Eigenvalues --- 0.01996 0.02087 0.02182 0.02280 0.02501 Eigenvalues --- 0.02978 0.02993 0.03685 0.04107 0.04448 Eigenvalues --- 0.04533 0.06324 0.07569 0.09041 0.10706 Eigenvalues --- 0.11558 0.14594 0.15981 0.16001 0.16003 Eigenvalues --- 0.16069 0.16077 0.16295 0.17643 0.20057 Eigenvalues --- 0.23086 0.25002 0.25110 0.33662 0.33722 Eigenvalues --- 0.33749 0.33873 0.35740 0.37159 0.37223 Eigenvalues --- 0.37229 0.37274 0.40455 0.41296 0.43303 Eigenvalues --- 0.45418 0.46377 0.57321 0.64021 0.77854 Eigenvalues --- 0.82621 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-3.13898732D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.64452 -2.16915 0.37635 0.10092 0.04737 Iteration 1 RMS(Cart)= 0.02164563 RMS(Int)= 0.00064029 Iteration 2 RMS(Cart)= 0.00063941 RMS(Int)= 0.00015798 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00015798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78370 0.00007 0.00002 -0.00008 -0.00015 2.78354 R2 2.54483 0.00003 -0.00029 -0.00020 -0.00043 2.54440 R3 2.06125 -0.00002 0.00069 -0.00026 0.00044 2.06169 R4 7.38338 -0.00024 0.01423 -0.00950 0.00478 7.38816 R5 2.81115 0.00007 0.00103 -0.00026 0.00067 2.81182 R6 2.53929 -0.00004 0.00016 -0.00008 0.00008 2.53936 R7 2.78421 0.00004 -0.00022 -0.00007 -0.00028 2.78393 R8 2.53927 -0.00015 0.00002 0.00005 0.00007 2.53934 R9 2.54492 -0.00001 -0.00030 0.00002 -0.00031 2.54461 R10 2.06062 -0.00004 0.00067 -0.00027 0.00040 2.06102 R11 7.97010 0.00013 0.02505 -0.00665 0.01838 7.98848 R12 2.75546 0.00007 0.00041 -0.00013 0.00033 2.75580 R13 2.05768 -0.00001 -0.00021 0.00006 -0.00014 2.05753 R14 2.05853 0.00001 -0.00023 0.00004 -0.00019 2.05834 R15 2.04058 -0.00002 0.00000 0.00001 0.00001 2.04060 R16 2.04088 -0.00003 -0.00025 0.00008 -0.00017 2.04071 R17 2.04048 -0.00002 -0.00016 0.00014 -0.00002 2.04046 R18 2.04046 -0.00001 0.00009 0.00000 0.00009 2.04055 R19 2.65532 -0.00030 0.00064 0.00011 0.00078 2.65609 R20 2.65717 -0.00034 0.00071 -0.00032 0.00038 2.65756 A1 2.13260 -0.00006 0.00081 -0.00026 0.00058 2.13318 A2 2.03126 0.00005 -0.00139 0.00046 -0.00091 2.03035 A3 1.44530 -0.00002 -0.00051 -0.00045 -0.00107 1.44423 A4 2.11932 0.00001 0.00060 -0.00019 0.00034 2.11966 A5 1.65481 -0.00021 0.00001 -0.00200 -0.00202 1.65279 A6 1.61150 0.00014 -0.00373 0.00262 -0.00100 1.61050 A7 2.04414 0.00003 -0.00058 0.00020 -0.00042 2.04372 A8 2.09652 -0.00001 0.00078 -0.00026 0.00054 2.09707 A9 2.14252 -0.00001 -0.00021 0.00006 -0.00013 2.14239 A10 2.04468 0.00002 -0.00064 0.00008 -0.00050 2.04417 A11 2.14176 0.00000 -0.00020 0.00013 -0.00010 2.14166 A12 2.09674 -0.00002 0.00083 -0.00020 0.00060 2.09734 A13 2.13284 -0.00006 0.00108 -0.00031 0.00079 2.13362 A14 2.03008 0.00007 -0.00092 0.00039 -0.00059 2.02948 A15 1.39856 0.00010 0.01723 0.00489 0.02211 1.42068 A16 2.12027 0.00000 -0.00013 -0.00008 -0.00019 2.12008 A17 1.46096 -0.00013 -0.00518 -0.00374 -0.00909 1.45187 A18 1.86091 0.00002 -0.00662 -0.00244 -0.00893 1.85197 A19 2.10528 0.00006 -0.00058 0.00018 -0.00049 2.10480 A20 2.12906 0.00002 0.00043 -0.00005 0.00042 2.12948 A21 2.04880 -0.00008 0.00010 -0.00013 0.00001 2.04881 A22 2.10652 0.00001 -0.00039 0.00010 -0.00029 2.10623 A23 2.12785 0.00004 0.00046 -0.00009 0.00036 2.12821 A24 2.04879 -0.00005 -0.00010 0.00000 -0.00011 2.04868 A25 2.15941 0.00005 -0.00090 0.00037 -0.00053 2.15888 A26 2.15140 0.00004 -0.00047 0.00022 -0.00025 2.15115 A27 1.97237 -0.00010 0.00138 -0.00060 0.00078 1.97315 A28 2.15177 0.00004 -0.00079 0.00020 -0.00059 2.15118 A29 2.15872 0.00006 -0.00109 0.00050 -0.00059 2.15813 A30 1.97265 -0.00011 0.00188 -0.00069 0.00118 1.97383 A31 1.70205 0.00035 0.01236 0.00432 0.01597 1.71802 A32 1.28256 -0.00022 -0.01228 0.00000 -0.01244 1.27012 A33 2.42281 -0.00009 -0.00568 -0.00038 -0.00522 2.41759 A34 1.76825 -0.00028 -0.02062 -0.00598 -0.02707 1.74118 D1 -0.02691 0.00013 -0.00957 -0.00100 -0.01060 -0.03751 D2 3.11309 0.00012 -0.01115 -0.00117 -0.01229 3.10080 D3 3.11843 0.00002 -0.01423 -0.00098 -0.01527 3.10316 D4 -0.02476 0.00001 -0.01581 -0.00114 -0.01696 -0.04172 D5 1.56443 -0.00012 -0.00997 -0.00364 -0.01374 1.55069 D6 -1.57876 -0.00013 -0.01155 -0.00380 -0.01543 -1.59419 D7 0.01454 -0.00010 0.00740 0.00038 0.00779 0.02232 D8 -3.13531 -0.00009 0.00335 0.00058 0.00389 -3.13142 D9 -3.13098 0.00001 0.01230 0.00035 0.01269 -3.11829 D10 0.00236 0.00003 0.00824 0.00056 0.00879 0.01115 D11 -1.46070 0.00005 0.00798 0.00217 0.01030 -1.45040 D12 1.67264 0.00006 0.00393 0.00238 0.00641 1.67904 D13 -1.33862 -0.00007 -0.04932 -0.01411 -0.06375 -1.40237 D14 2.52167 0.00010 -0.04293 -0.01242 -0.05511 2.46657 D15 0.78867 -0.00011 -0.04846 -0.01419 -0.06298 0.72568 D16 -1.63422 0.00006 -0.04207 -0.01250 -0.05435 -1.68857 D17 2.91469 -0.00011 -0.04848 -0.01427 -0.06297 2.85172 D18 0.49180 0.00006 -0.04209 -0.01257 -0.05433 0.43748 D19 0.01884 -0.00005 0.00246 0.00116 0.00365 0.02249 D20 -3.12432 -0.00004 0.00044 0.00133 0.00185 -3.12247 D21 -3.12112 -0.00004 0.00408 0.00134 0.00539 -3.11573 D22 0.01891 -0.00003 0.00206 0.00151 0.00359 0.02250 D23 -0.00260 0.00001 0.00117 -0.00001 0.00114 -0.00146 D24 -3.13395 0.00002 0.00142 -0.00041 0.00098 -3.13297 D25 3.13731 0.00000 -0.00050 -0.00018 -0.00065 3.13666 D26 0.00596 0.00001 -0.00026 -0.00059 -0.00082 0.00515 D27 0.00074 -0.00006 0.00697 -0.00079 0.00618 0.00692 D28 -3.13761 -0.00006 0.00109 0.00079 0.00191 -3.13570 D29 -1.32662 0.00001 0.00177 0.00032 0.00234 -1.32428 D30 -3.13934 -0.00007 0.00894 -0.00095 0.00794 -3.13140 D31 0.00550 -0.00007 0.00305 0.00062 0.00367 0.00917 D32 1.81649 0.00000 0.00374 0.00015 0.00409 1.82058 D33 -0.00118 -0.00001 -0.00042 0.00020 -0.00025 -0.00143 D34 3.13968 0.00002 0.00060 -0.00004 0.00054 3.14022 D35 3.13881 0.00000 -0.00250 0.00037 -0.00211 3.13670 D36 -0.00352 0.00004 -0.00148 0.00013 -0.00132 -0.00484 D37 -0.01406 0.00010 -0.00971 0.00015 -0.00957 -0.02363 D38 3.13778 0.00002 -0.00463 -0.00006 -0.00465 3.13313 D39 3.12412 0.00010 -0.00352 -0.00150 -0.00509 3.11903 D40 -0.00723 0.00002 0.00156 -0.00171 -0.00016 -0.00739 D41 1.28000 0.00015 0.00740 0.00363 0.01089 1.29089 D42 -1.85135 0.00007 0.01247 0.00342 0.01582 -1.83553 D43 0.89172 -0.00009 -0.04870 -0.01447 -0.06291 0.82882 D44 -1.27754 -0.00004 -0.04699 -0.01398 -0.06071 -1.33825 D45 2.89338 0.00000 -0.04502 -0.01271 -0.05765 2.83573 D46 0.00665 -0.00001 0.00246 0.00007 0.00255 0.00920 D47 -3.12705 -0.00003 0.00634 -0.00012 0.00627 -3.12078 D48 3.13846 0.00006 -0.00240 0.00028 -0.00215 3.13631 D49 0.00476 0.00004 0.00148 0.00008 0.00157 0.00632 D50 0.16217 0.00005 0.03017 0.00932 0.03992 0.20210 D51 1.44442 0.00013 0.02578 0.01439 0.04021 1.48463 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.122381 0.001800 NO RMS Displacement 0.021704 0.001200 NO Predicted change in Energy=-7.894112D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513535 -0.406098 -0.019083 2 6 0 -0.049978 -0.530162 -0.129999 3 6 0 0.746949 0.721078 -0.014639 4 6 0 0.004711 1.969992 0.229472 5 6 0 -1.335829 1.996523 0.353755 6 6 0 -2.118002 0.772994 0.220214 7 1 0 -2.087853 -1.325444 -0.142550 8 1 0 0.601756 2.879488 0.305988 9 1 0 -1.879831 2.920736 0.541848 10 1 0 -3.200147 0.857856 0.310606 11 6 0 2.086409 0.741179 -0.120193 12 1 0 2.686901 -0.139285 -0.294088 13 6 0 0.512594 -1.735147 -0.323008 14 1 0 -0.057417 -2.648663 -0.403455 15 16 0 -1.263288 0.140556 -3.882228 16 8 0 -0.889007 1.495330 -3.874944 17 8 0 -2.411070 -0.636664 -3.645041 18 1 0 1.577829 -1.892049 -0.404560 19 1 0 2.673277 1.644062 -0.039166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472988 0.000000 3 C 2.525933 1.487953 0.000000 4 C 2.830663 2.526456 1.473191 0.000000 5 C 2.437863 2.876034 2.469907 1.346550 0.000000 6 C 1.346440 2.469330 2.875030 2.436965 1.458304 7 H 1.091001 2.187594 3.498674 3.921367 3.441995 8 H 3.921123 3.498651 2.186920 1.090643 2.129822 9 H 3.393617 3.963387 3.471044 2.133774 1.088800 10 H 2.133292 3.470489 3.962836 3.393309 2.184973 11 C 3.779691 2.486071 1.343762 2.442481 3.675898 12 H 4.217876 2.769515 2.140497 3.452145 4.600406 13 C 2.442118 1.343774 2.486575 3.780374 4.219009 14 H 2.701319 2.136090 3.486164 4.662234 4.877034 15 S 3.909648 4.000150 4.397307 4.675546 4.625303 16 O 4.344321 4.339492 4.263540 4.227324 4.281675 17 O 3.742500 4.235754 4.999637 5.257614 4.907157 18 H 3.451548 2.140065 2.769627 4.218063 4.917870 19 H 4.661861 3.485917 2.136173 2.701784 4.043704 6 7 8 9 10 6 C 0.000000 7 H 2.129777 0.000000 8 H 3.441185 5.011650 0.000000 9 H 2.184712 4.306010 2.493111 0.000000 10 H 1.089225 2.491857 4.305982 2.460118 0.000000 11 C 4.218288 4.657885 2.637839 4.573820 5.305363 12 H 4.917708 4.922216 3.717649 5.560356 6.001440 13 C 3.675037 2.638701 4.658159 5.305555 4.572699 14 H 4.042612 2.437550 5.612333 5.935739 4.762595 15 S 4.237988 4.100519 5.340533 5.261366 4.673950 16 O 4.336186 4.829572 4.649566 4.745689 4.823544 17 O 4.124708 3.584178 6.086959 5.519723 4.301556 18 H 4.599127 3.718456 4.921907 6.001167 5.559002 19 H 4.876719 5.612220 2.436516 4.764270 5.936124 11 12 13 14 15 11 C 0.000000 12 H 1.079836 0.000000 13 C 2.941125 2.697262 0.000000 14 H 4.020852 3.720244 1.079767 0.000000 15 S 5.072881 5.343880 4.397734 4.619061 0.000000 16 O 4.849742 5.318046 5.001670 5.469502 1.405543 17 O 5.877952 6.120913 4.559647 4.482823 1.406319 18 H 2.696925 2.077119 1.079813 1.801804 4.929261 19 H 1.079897 1.801526 4.020966 5.100674 5.703174 16 17 18 19 16 O 0.000000 17 O 2.629625 0.000000 18 H 5.440881 5.290372 0.000000 19 H 5.236905 6.637366 3.719892 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.775804 -0.403189 1.564412 2 6 0 -1.282351 0.714020 0.748968 3 6 0 -1.849070 0.377047 -0.584929 4 6 0 -1.880621 -1.046994 -0.960968 5 6 0 -1.428326 -2.016301 -0.143001 6 6 0 -0.854260 -1.683676 1.155637 7 1 0 -0.329297 -0.138366 2.523987 8 1 0 -2.293465 -1.277919 -1.943686 9 1 0 -1.460607 -3.068328 -0.421718 10 1 0 -0.486580 -2.507097 1.766539 11 6 0 -2.322464 1.309106 -1.429240 12 1 0 -2.331257 2.366508 -1.210444 13 6 0 -1.225262 1.972057 1.217807 14 1 0 -0.819905 2.225263 2.186036 15 16 0 2.542504 0.345408 -0.362705 16 8 0 2.241436 -0.326026 -1.560237 17 8 0 2.892427 0.030455 0.962471 18 1 0 -1.586509 2.830966 0.672122 19 1 0 -2.734402 1.074607 -2.399546 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2341754 0.5846238 0.5700883 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 321.1833695039 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998952 0.045573 0.003971 -0.001444 Ang= 5.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134915796605E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086918 -0.000660982 -0.000225965 2 6 0.000238379 0.000169457 -0.000084496 3 6 0.000029838 -0.000294190 -0.000030783 4 6 0.000502995 0.000277492 0.000481652 5 6 -0.000103617 -0.000071316 -0.000501783 6 6 -0.000068129 0.000253747 -0.000156349 7 1 -0.000031219 0.000049961 0.000374385 8 1 -0.000097121 -0.000074005 0.000128566 9 1 -0.000045372 0.000007160 0.000011512 10 1 -0.000041568 0.000040945 -0.000002428 11 6 -0.000401269 0.000007213 -0.000121419 12 1 0.000092393 0.000095976 -0.000003356 13 6 -0.000107044 0.000349782 -0.000011858 14 1 0.000102398 -0.000088206 -0.000044687 15 16 0.000088631 0.000258355 0.000592061 16 8 -0.000303327 -0.000270572 -0.000401803 17 8 0.000186339 0.000172466 -0.000042903 18 1 -0.000055238 -0.000156783 0.000005078 19 1 0.000099848 -0.000066498 0.000034576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000660982 RMS 0.000229014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000363194 RMS 0.000117406 Search for a local minimum. Step number 26 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 DE= -3.35D-05 DEPred=-7.89D-06 R= 4.25D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 2.0859D+00 5.9816D-01 Trust test= 4.25D+00 RLast= 1.99D-01 DXMaxT set to 1.24D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 0 0 0 -1 0 1 0 -1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00038 0.00070 0.01449 0.01629 0.01719 Eigenvalues --- 0.01944 0.02066 0.02183 0.02266 0.02534 Eigenvalues --- 0.02654 0.02991 0.04082 0.04212 0.04427 Eigenvalues --- 0.04551 0.06279 0.07659 0.09091 0.10297 Eigenvalues --- 0.11272 0.14503 0.15856 0.15999 0.16003 Eigenvalues --- 0.16025 0.16079 0.16264 0.17960 0.20343 Eigenvalues --- 0.23120 0.25002 0.25253 0.33681 0.33722 Eigenvalues --- 0.33786 0.33974 0.35867 0.37159 0.37227 Eigenvalues --- 0.37233 0.37508 0.40405 0.41298 0.43211 Eigenvalues --- 0.45477 0.46662 0.56472 0.64615 0.77816 Eigenvalues --- 0.83415 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-4.46940756D-06. DidBck=F Rises=F RFO-DIIS coefs: 4.45710 -6.05731 2.75493 -0.09236 -0.06237 Iteration 1 RMS(Cart)= 0.04877939 RMS(Int)= 0.00253788 Iteration 2 RMS(Cart)= 0.00247814 RMS(Int)= 0.00061425 Iteration 3 RMS(Cart)= 0.00000598 RMS(Int)= 0.00061424 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78354 0.00012 -0.00034 0.00034 -0.00045 2.78309 R2 2.54440 0.00024 -0.00042 0.00017 0.00020 2.54460 R3 2.06169 -0.00007 0.00022 0.00015 0.00036 2.06206 R4 7.38816 -0.00026 -0.11341 -0.02593 -0.13932 7.24885 R5 2.81182 -0.00010 0.00064 -0.00004 -0.00018 2.81164 R6 2.53936 -0.00011 -0.00030 0.00024 -0.00006 2.53930 R7 2.78393 0.00010 -0.00030 0.00012 -0.00045 2.78348 R8 2.53934 -0.00020 -0.00043 0.00035 -0.00008 2.53926 R9 2.54461 0.00017 -0.00040 0.00021 -0.00013 2.54448 R10 2.06102 -0.00011 0.00019 0.00005 0.00024 2.06125 R11 7.98848 0.00015 -0.12007 -0.02456 -0.14449 7.84400 R12 2.75580 0.00003 0.00094 -0.00038 0.00105 2.75685 R13 2.05753 0.00003 -0.00024 0.00016 -0.00008 2.05745 R14 2.05834 0.00004 -0.00015 0.00008 -0.00007 2.05827 R15 2.04060 -0.00003 0.00002 0.00002 0.00004 2.04064 R16 2.04071 0.00000 -0.00022 0.00014 -0.00008 2.04063 R17 2.04046 0.00002 -0.00001 0.00023 0.00022 2.04068 R18 2.04055 -0.00003 0.00014 0.00001 0.00015 2.04071 R19 2.65609 -0.00036 0.00193 -0.00047 0.00159 2.65768 R20 2.65756 -0.00025 0.00088 0.00054 0.00142 2.65898 A1 2.13318 -0.00012 0.00016 -0.00001 0.00023 2.13341 A2 2.03035 0.00012 -0.00031 -0.00023 -0.00087 2.02948 A3 1.44423 -0.00002 -0.00130 -0.00013 -0.00198 1.44225 A4 2.11966 0.00001 0.00013 0.00024 0.00062 2.12027 A5 1.65279 -0.00025 -0.01982 -0.00453 -0.02479 1.62800 A6 1.61050 0.00025 0.01470 0.00648 0.02200 1.63250 A7 2.04372 0.00009 -0.00039 0.00012 -0.00024 2.04348 A8 2.09707 -0.00008 0.00055 -0.00017 0.00036 2.09743 A9 2.14239 -0.00001 -0.00017 0.00005 -0.00014 2.14226 A10 2.04417 0.00009 -0.00016 -0.00022 -0.00011 2.04407 A11 2.14166 0.00000 -0.00027 0.00022 -0.00019 2.14147 A12 2.09734 -0.00009 0.00042 0.00001 0.00029 2.09764 A13 2.13362 -0.00014 0.00039 0.00002 0.00066 2.13428 A14 2.02948 0.00012 0.00003 -0.00008 -0.00058 2.02890 A15 1.42068 0.00004 0.04383 0.00795 0.05175 1.47243 A16 2.12008 0.00002 -0.00045 0.00006 -0.00008 2.12000 A17 1.45187 -0.00019 -0.02471 -0.00584 -0.03140 1.42047 A18 1.85197 0.00005 -0.01386 -0.00310 -0.01637 1.83560 A19 2.10480 0.00010 -0.00061 0.00026 -0.00081 2.10399 A20 2.12948 -0.00001 0.00143 -0.00068 0.00100 2.13049 A21 2.04881 -0.00009 -0.00092 0.00042 -0.00026 2.04855 A22 2.10623 -0.00001 -0.00004 -0.00020 -0.00026 2.10596 A23 2.12821 0.00004 0.00113 -0.00037 0.00078 2.12899 A24 2.04868 -0.00003 -0.00114 0.00057 -0.00056 2.04813 A25 2.15888 0.00010 0.00050 -0.00024 0.00026 2.15914 A26 2.15115 0.00007 0.00060 -0.00031 0.00029 2.15144 A27 1.97315 -0.00017 -0.00110 0.00055 -0.00055 1.97261 A28 2.15118 0.00008 0.00028 -0.00032 -0.00004 2.15114 A29 2.15813 0.00013 0.00046 -0.00013 0.00033 2.15847 A30 1.97383 -0.00020 -0.00074 0.00045 -0.00029 1.97354 A31 1.71802 0.00034 0.03138 0.00686 0.03672 1.75474 A32 1.27012 -0.00019 0.01541 0.00410 0.02097 1.29109 A33 2.41759 0.00000 -0.01538 0.00081 -0.01715 2.40044 A34 1.74118 -0.00023 -0.04620 -0.00898 -0.05712 1.68405 D1 -0.03751 0.00017 -0.01160 -0.00128 -0.01297 -0.05048 D2 3.10080 0.00016 -0.01335 -0.00188 -0.01502 3.08578 D3 3.10316 0.00014 -0.02003 0.00050 -0.01988 3.08328 D4 -0.04172 0.00012 -0.02178 -0.00010 -0.02192 -0.06365 D5 1.55069 -0.00012 -0.03597 -0.00675 -0.04372 1.50697 D6 -1.59419 -0.00013 -0.03771 -0.00735 -0.04577 -1.63996 D7 0.02232 -0.00015 0.00745 0.00068 0.00814 0.03046 D8 -3.13142 -0.00010 0.00417 0.00047 0.00436 -3.12706 D9 -3.11829 -0.00011 0.01631 -0.00119 0.01540 -3.10289 D10 0.01115 -0.00006 0.01303 -0.00140 0.01162 0.02277 D11 -1.45040 0.00003 0.02136 0.00367 0.02601 -1.42439 D12 1.67904 0.00008 0.01807 0.00347 0.02223 1.70127 D13 -1.40237 0.00001 -0.10663 -0.01887 -0.12571 -1.52808 D14 2.46657 0.00009 -0.07833 -0.01715 -0.09656 2.37001 D15 0.72568 -0.00009 -0.10458 -0.01843 -0.12281 0.60287 D16 -1.68857 -0.00001 -0.07628 -0.01671 -0.09367 -1.78223 D17 2.85172 -0.00007 -0.10460 -0.01784 -0.12225 2.72947 D18 0.43748 0.00000 -0.07629 -0.01613 -0.09310 0.34437 D19 0.02249 -0.00003 0.00566 0.00132 0.00706 0.02954 D20 -3.12247 -0.00002 0.00384 0.00180 0.00598 -3.11649 D21 -3.11573 -0.00001 0.00745 0.00194 0.00916 -3.10657 D22 0.02250 0.00000 0.00563 0.00242 0.00809 0.03058 D23 -0.00146 0.00003 0.00194 0.00058 0.00236 0.00090 D24 -3.13297 0.00003 0.00140 0.00078 0.00203 -3.13094 D25 3.13666 0.00002 0.00009 -0.00005 0.00019 3.13685 D26 0.00515 0.00001 -0.00044 0.00014 -0.00014 0.00500 D27 0.00692 -0.00015 0.00435 -0.00089 0.00350 0.01041 D28 -3.13570 -0.00006 -0.00056 0.00051 0.00018 -3.13552 D29 -1.32428 0.00001 0.00462 0.00080 0.00664 -1.31765 D30 -3.13140 -0.00015 0.00613 -0.00135 0.00454 -3.12686 D31 0.00917 -0.00007 0.00122 0.00004 0.00123 0.01040 D32 1.82058 0.00000 0.00639 0.00033 0.00768 1.82827 D33 -0.00143 0.00000 0.00058 -0.00059 -0.00015 -0.00158 D34 3.14022 0.00004 0.00208 -0.00038 0.00156 -3.14141 D35 3.13670 0.00001 -0.00130 -0.00010 -0.00126 3.13544 D36 -0.00484 0.00005 0.00020 0.00011 0.00045 -0.00439 D37 -0.02363 0.00018 -0.00906 0.00027 -0.00888 -0.03252 D38 3.13313 0.00007 -0.00419 0.00007 -0.00390 3.12923 D39 3.11903 0.00009 -0.00389 -0.00119 -0.00540 3.11364 D40 -0.00739 -0.00002 0.00098 -0.00140 -0.00041 -0.00780 D41 1.29089 0.00015 0.02728 0.00595 0.03255 1.32344 D42 -1.83553 0.00003 0.03214 0.00574 0.03753 -1.79800 D43 0.82882 -0.00012 -0.10492 -0.01852 -0.12189 0.70693 D44 -1.33825 -0.00001 -0.10122 -0.01812 -0.11734 -1.45560 D45 2.83573 0.00002 -0.09371 -0.01653 -0.10943 2.72631 D46 0.00920 -0.00003 0.00317 -0.00015 0.00310 0.01231 D47 -3.12078 -0.00008 0.00629 0.00005 0.00670 -3.11407 D48 3.13631 0.00007 -0.00146 0.00004 -0.00164 3.13467 D49 0.00632 0.00002 0.00166 0.00024 0.00196 0.00829 D50 0.20210 0.00005 0.06745 0.01237 0.08153 0.28362 D51 1.48463 0.00013 0.13018 0.02625 0.15550 1.64013 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.235872 0.001800 NO RMS Displacement 0.049259 0.001200 NO Predicted change in Energy=-2.504864D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515320 -0.413783 -0.026379 2 6 0 -0.051638 -0.541709 -0.127650 3 6 0 0.746083 0.710491 -0.030959 4 6 0 0.004788 1.962945 0.195836 5 6 0 -1.335168 1.992302 0.324930 6 6 0 -2.118861 0.767866 0.203034 7 1 0 -2.090632 -1.331982 -0.155344 8 1 0 0.602925 2.872933 0.258528 9 1 0 -1.878503 2.918691 0.503761 10 1 0 -3.200989 0.855596 0.290400 11 6 0 2.085514 0.727857 -0.136807 12 1 0 2.685497 -0.155503 -0.297406 13 6 0 0.510797 -1.750746 -0.293583 14 1 0 -0.059840 -2.665097 -0.360514 15 16 0 -1.226521 0.216265 -3.799170 16 8 0 -1.013825 1.606410 -3.812279 17 8 0 -2.309748 -0.666551 -3.634557 18 1 0 1.576396 -1.910663 -0.364979 19 1 0 2.673512 1.630962 -0.067932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472749 0.000000 3 C 2.525462 1.487855 0.000000 4 C 2.830008 2.526087 1.472954 0.000000 5 C 2.438261 2.876367 2.470081 1.346481 0.000000 6 C 1.346546 2.469363 2.875057 2.436832 1.458861 7 H 1.091194 2.186960 3.497731 3.920542 3.442709 8 H 3.920540 3.498194 2.186424 1.090768 2.129818 9 H 3.393867 3.963646 3.471387 2.134258 1.088757 10 H 2.133812 3.470684 3.962791 3.392960 2.185082 11 C 3.779093 2.485820 1.343719 2.442440 3.676016 12 H 4.217467 2.769454 2.140623 3.452145 4.600665 13 C 2.442134 1.343740 2.486367 3.779825 4.219070 14 H 2.701571 2.136135 3.486075 4.661810 4.877260 15 S 3.835924 3.928732 4.281920 4.530682 4.491582 16 O 4.320383 4.372266 4.265949 4.150864 4.167574 17 O 3.703236 4.172895 4.921409 5.190688 4.867941 18 H 3.451668 2.140293 2.769736 4.217737 4.917958 19 H 4.661440 3.485757 2.136262 2.702197 4.044060 6 7 8 9 10 6 C 0.000000 7 H 2.130397 0.000000 8 H 3.441294 5.010772 0.000000 9 H 2.185007 4.306697 2.493936 0.000000 10 H 1.089188 2.493407 4.305860 2.459849 0.000000 11 C 4.218278 4.656552 2.637368 4.574223 5.305276 12 H 4.917815 4.920944 3.717202 5.560812 6.001546 13 C 3.674934 2.638542 4.657437 5.305484 4.572900 14 H 4.042573 2.437911 5.611795 5.935756 4.762960 15 S 4.137411 4.052311 5.183596 5.122831 4.586050 16 O 4.248176 4.813193 4.559542 4.593250 4.709499 17 O 4.101354 3.549047 6.013961 5.492323 4.303085 18 H 4.599140 3.718321 4.921300 6.001142 5.559238 19 H 4.877007 5.611037 2.436472 4.765073 5.936275 11 12 13 14 15 11 C 0.000000 12 H 1.079859 0.000000 13 C 2.940712 2.697061 0.000000 14 H 4.020538 3.720070 1.079881 0.000000 15 S 4.964293 5.263501 4.379103 4.635488 0.000000 16 O 4.887417 5.398486 5.096684 5.574096 1.406383 17 O 5.787656 6.029114 4.504782 4.446980 1.407069 18 H 2.696859 2.077320 1.079895 1.801793 4.916689 19 H 1.079853 1.801183 4.020473 5.100288 5.579763 16 17 18 19 16 O 0.000000 17 O 2.622471 0.000000 18 H 5.564434 5.228774 0.000000 19 H 5.255206 6.544636 3.719544 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760729 -0.099523 1.615312 2 6 0 -1.294605 0.828027 0.603572 3 6 0 -1.818644 0.230164 -0.654067 4 6 0 -1.792736 -1.238684 -0.760865 5 6 0 -1.330258 -2.023814 0.230445 6 6 0 -0.791684 -1.435782 1.452096 7 1 0 -0.328482 0.355699 2.507859 8 1 0 -2.174741 -1.661537 -1.690942 9 1 0 -1.323200 -3.109735 0.152240 10 1 0 -0.407703 -2.118460 2.208959 11 6 0 -2.305193 0.972454 -1.662957 12 1 0 -2.356318 2.050918 -1.643021 13 6 0 -1.300861 2.151337 0.836911 14 1 0 -0.926644 2.593673 1.748199 15 16 0 2.457121 0.297340 -0.434629 16 8 0 2.275113 -0.711871 -1.397063 17 8 0 2.843139 0.386642 0.915504 18 1 0 -1.686748 2.880372 0.139938 19 1 0 -2.687856 0.548394 -2.579377 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2306031 0.6027275 0.5845776 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 322.1060148490 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994782 0.101373 0.002721 -0.011214 Ang= 11.71 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) = -0.135678548147E-01 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000374047 -0.000508504 -0.000689447 2 6 0.000389951 0.000154221 -0.000033984 3 6 0.000077307 -0.000379303 -0.000085422 4 6 0.000599550 0.000517585 0.000807700 5 6 -0.000302624 -0.000534700 -0.000661288 6 6 0.000165770 0.000416287 -0.000194056 7 1 -0.000066796 0.000034907 0.000810922 8 1 -0.000149369 -0.000054930 0.000134441 9 1 -0.000012619 0.000044764 0.000027572 10 1 -0.000038880 -0.000007197 -0.000019985 11 6 -0.000309340 0.000008088 -0.000153997 12 1 0.000070319 0.000085422 -0.000011579 13 6 -0.000097269 0.000339715 -0.000022177 14 1 0.000069988 -0.000106719 -0.000053177 15 16 -0.000330486 0.000485838 0.000491945 16 8 0.000121781 -0.000088684 -0.000386571 17 8 0.000158826 -0.000239308 -0.000002473 18 1 -0.000063910 -0.000141624 0.000002928 19 1 0.000091850 -0.000025857 0.000038649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000810922 RMS 0.000307949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000383815 RMS 0.000140122 Search for a local minimum. Step number 27 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 DE= -7.63D-05 DEPred=-2.50D-05 R= 3.05D+00 TightC=F SS= 1.41D+00 RLast= 4.52D-01 DXNew= 2.0859D+00 1.3571D+00 Trust test= 3.05D+00 RLast= 4.52D-01 DXMaxT set to 1.36D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 0 0 -1 0 1 0 ITU= -1 1 1 1 0 1 0 Eigenvalues --- 0.00026 0.00061 0.01264 0.01621 0.01648 Eigenvalues --- 0.01919 0.02062 0.02183 0.02256 0.02367 Eigenvalues --- 0.02536 0.03008 0.03945 0.04160 0.04393 Eigenvalues --- 0.04632 0.06105 0.07219 0.08972 0.10152 Eigenvalues --- 0.11149 0.13806 0.15837 0.15994 0.16003 Eigenvalues --- 0.16007 0.16076 0.16107 0.17174 0.19809 Eigenvalues --- 0.23194 0.25000 0.25073 0.33649 0.33721 Eigenvalues --- 0.33723 0.33820 0.35813 0.37159 0.37212 Eigenvalues --- 0.37229 0.37304 0.40282 0.41309 0.43176 Eigenvalues --- 0.45490 0.46378 0.56401 0.63667 0.77799 Eigenvalues --- 0.81487 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-7.81344421D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.97007 -4.83429 1.82443 2.35733 -1.31754 Iteration 1 RMS(Cart)= 0.04941416 RMS(Int)= 0.00477825 Iteration 2 RMS(Cart)= 0.00492785 RMS(Int)= 0.00063729 Iteration 3 RMS(Cart)= 0.00000811 RMS(Int)= 0.00063727 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00063727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78309 0.00029 -0.00074 0.00143 0.00063 2.78373 R2 2.54460 0.00008 0.00098 -0.00108 0.00007 2.54468 R3 2.06206 -0.00009 -0.00062 0.00033 -0.00029 2.06177 R4 7.24885 -0.00022 -0.21107 -0.00744 -0.21845 7.03040 R5 2.81164 -0.00007 -0.00266 0.00195 -0.00088 2.81076 R6 2.53930 -0.00011 -0.00002 -0.00026 -0.00028 2.53902 R7 2.78348 0.00020 -0.00038 0.00098 0.00049 2.78397 R8 2.53926 -0.00014 0.00015 -0.00046 -0.00031 2.53895 R9 2.54448 0.00023 0.00046 -0.00035 -0.00001 2.54447 R10 2.06125 -0.00012 -0.00075 0.00031 -0.00044 2.06081 R11 7.84400 0.00016 -0.23760 0.00439 -0.23320 7.61080 R12 2.75685 -0.00019 0.00050 -0.00088 -0.00033 2.75652 R13 2.05745 0.00005 0.00041 -0.00015 0.00027 2.05772 R14 2.05827 0.00004 0.00038 -0.00021 0.00017 2.05844 R15 2.04064 -0.00003 0.00010 -0.00013 -0.00003 2.04061 R16 2.04063 0.00003 0.00049 -0.00021 0.00028 2.04091 R17 2.04068 0.00006 0.00073 -0.00011 0.00061 2.04129 R18 2.04071 -0.00004 0.00008 -0.00008 0.00000 2.04070 R19 2.65768 -0.00010 0.00046 0.00075 0.00126 2.65894 R20 2.65898 0.00003 0.00060 0.00003 0.00063 2.65961 A1 2.13341 -0.00014 -0.00086 0.00004 -0.00093 2.13247 A2 2.02948 0.00014 0.00052 0.00059 0.00074 2.03022 A3 1.44225 0.00002 -0.00163 -0.00230 -0.00400 1.43826 A4 2.12027 0.00001 0.00027 -0.00063 0.00021 2.12048 A5 1.62800 -0.00027 -0.03295 -0.00540 -0.03802 1.58998 A6 1.63250 0.00038 0.03783 0.00828 0.04591 1.67840 A7 2.04348 0.00011 0.00078 -0.00020 0.00066 2.04414 A8 2.09743 -0.00014 -0.00100 0.00003 -0.00100 2.09643 A9 2.14226 0.00003 0.00022 0.00016 0.00034 2.14260 A10 2.04407 0.00003 0.00087 -0.00065 0.00022 2.04429 A11 2.14147 0.00007 0.00020 0.00039 0.00059 2.14206 A12 2.09764 -0.00010 -0.00106 0.00026 -0.00080 2.09683 A13 2.13428 -0.00022 -0.00069 -0.00029 -0.00083 2.13345 A14 2.02890 0.00014 0.00009 0.00112 0.00098 2.02988 A15 1.47243 0.00005 0.03521 0.00966 0.04513 1.51755 A16 2.12000 0.00008 0.00058 -0.00083 -0.00015 2.11985 A17 1.42047 -0.00026 -0.03182 -0.00955 -0.04152 1.37896 A18 1.83560 0.00005 -0.00858 0.00053 -0.00820 1.82740 A19 2.10399 0.00022 -0.00015 0.00108 0.00075 2.10473 A20 2.13049 -0.00012 -0.00013 -0.00034 -0.00038 2.13011 A21 2.04855 -0.00009 0.00031 -0.00071 -0.00030 2.04825 A22 2.10596 0.00002 0.00008 0.00011 0.00032 2.10628 A23 2.12899 -0.00003 -0.00033 0.00019 -0.00020 2.12879 A24 2.04813 0.00001 0.00027 -0.00030 -0.00009 2.04804 A25 2.15914 0.00009 0.00134 -0.00026 0.00108 2.16021 A26 2.15144 0.00004 0.00065 -0.00012 0.00053 2.15197 A27 1.97261 -0.00013 -0.00199 0.00038 -0.00161 1.97100 A28 2.15114 0.00006 0.00079 -0.00020 0.00059 2.15173 A29 2.15847 0.00012 0.00180 -0.00022 0.00158 2.16005 A30 1.97354 -0.00018 -0.00258 0.00042 -0.00216 1.97138 A31 1.75474 0.00027 0.02438 0.00889 0.03483 1.78957 A32 1.29109 -0.00016 0.05259 -0.00447 0.04757 1.33865 A33 2.40044 0.00024 -0.01192 0.00140 -0.01516 2.38528 A34 1.68405 -0.00018 -0.03705 -0.01662 -0.05225 1.63180 D1 -0.05048 0.00019 0.00101 0.00092 0.00190 -0.04858 D2 3.08578 0.00016 0.00135 -0.00004 0.00124 3.08702 D3 3.08328 0.00031 0.00245 0.00111 0.00362 3.08690 D4 -0.06365 0.00029 0.00279 0.00015 0.00296 -0.06069 D5 1.50697 -0.00011 -0.03914 -0.00697 -0.04582 1.46115 D6 -1.63996 -0.00014 -0.03881 -0.00793 -0.04648 -1.68644 D7 0.03046 -0.00018 -0.00317 -0.00100 -0.00420 0.02626 D8 -3.12706 -0.00007 -0.00096 -0.00115 -0.00204 -3.12909 D9 -3.10289 -0.00031 -0.00467 -0.00121 -0.00601 -3.10891 D10 0.02277 -0.00020 -0.00245 -0.00136 -0.00385 0.01893 D11 -1.42439 -0.00003 0.01949 0.00512 0.02445 -1.39994 D12 1.70127 0.00008 0.02170 0.00497 0.02662 1.72790 D13 -1.52808 0.00009 -0.07018 -0.03239 -0.10134 -1.62942 D14 2.37001 -0.00010 -0.04731 -0.03203 -0.08096 2.28904 D15 0.60287 -0.00002 -0.06735 -0.03168 -0.09715 0.50572 D16 -1.78223 -0.00021 -0.04448 -0.03133 -0.07677 -1.85901 D17 2.72947 0.00000 -0.06608 -0.03203 -0.09716 2.63232 D18 0.34437 -0.00020 -0.04320 -0.03167 -0.07678 0.26759 D19 0.02954 0.00001 0.00463 0.00094 0.00564 0.03518 D20 -3.11649 0.00000 0.00741 0.00171 0.00912 -3.10737 D21 -3.10657 0.00004 0.00428 0.00192 0.00632 -3.10025 D22 0.03058 0.00003 0.00706 0.00270 0.00980 0.04039 D23 0.00090 0.00005 0.00011 0.00151 0.00164 0.00254 D24 -3.13094 0.00003 -0.00048 0.00159 0.00113 -3.12982 D25 3.13685 0.00002 0.00047 0.00049 0.00094 3.13779 D26 0.00500 0.00000 -0.00012 0.00057 0.00043 0.00543 D27 0.01041 -0.00022 -0.00866 -0.00293 -0.01163 -0.00122 D28 -3.13552 -0.00008 -0.00172 -0.00324 -0.00505 -3.14056 D29 -1.31765 0.00001 0.00607 0.00204 0.00797 -1.30967 D30 -3.12686 -0.00022 -0.01136 -0.00369 -0.01503 3.14130 D31 0.01040 -0.00007 -0.00442 -0.00400 -0.00844 0.00196 D32 1.82827 0.00001 0.00336 0.00129 0.00458 1.83285 D33 -0.00158 0.00002 -0.00032 -0.00072 -0.00100 -0.00258 D34 -3.14141 0.00005 -0.00042 0.00150 0.00112 -3.14029 D35 3.13544 0.00001 0.00255 0.00007 0.00258 3.13803 D36 -0.00439 0.00004 0.00245 0.00230 0.00471 0.00032 D37 -0.03252 0.00025 0.00685 0.00295 0.00979 -0.02273 D38 3.12923 0.00009 0.00389 0.00111 0.00492 3.13415 D39 3.11364 0.00009 -0.00044 0.00327 0.00286 3.11650 D40 -0.00780 -0.00006 -0.00341 0.00144 -0.00201 -0.00981 D41 1.32344 0.00019 0.02837 0.00831 0.03695 1.36039 D42 -1.79800 0.00003 0.02541 0.00647 0.03208 -1.76592 D43 0.70693 0.00001 -0.06500 -0.02873 -0.09378 0.61315 D44 -1.45560 0.00019 -0.06225 -0.02813 -0.08984 -1.54544 D45 2.72631 0.00017 -0.05662 -0.02511 -0.08141 2.64489 D46 0.01231 -0.00005 -0.00077 -0.00095 -0.00166 0.01065 D47 -3.11407 -0.00015 -0.00290 -0.00081 -0.00373 -3.11781 D48 3.13467 0.00010 0.00209 0.00081 0.00298 3.13765 D49 0.00829 0.00000 -0.00005 0.00095 0.00091 0.00920 D50 0.28362 0.00002 0.04992 0.01952 0.07058 0.35420 D51 1.64013 0.00007 0.15432 0.02241 0.17688 1.81701 Item Value Threshold Converged? Maximum Force 0.000384 0.000450 YES RMS Force 0.000140 0.000300 YES Maximum Displacement 0.242916 0.001800 NO RMS Displacement 0.052300 0.001200 NO Predicted change in Energy=-2.529238D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.517623 -0.424089 -0.034303 2 6 0 -0.053204 -0.553284 -0.127923 3 6 0 0.744466 0.699614 -0.048578 4 6 0 0.003653 1.955408 0.162447 5 6 0 -1.337366 1.987295 0.279277 6 6 0 -2.121274 0.761876 0.171557 7 1 0 -2.092681 -1.344403 -0.146986 8 1 0 0.601543 2.865769 0.217519 9 1 0 -1.881215 2.916514 0.441999 10 1 0 -3.203876 0.851802 0.251635 11 6 0 2.083302 0.716690 -0.159770 12 1 0 2.684325 -0.167454 -0.311827 13 6 0 0.508860 -1.765206 -0.271332 14 1 0 -0.061932 -2.680631 -0.326451 15 16 0 -1.192398 0.291611 -3.670624 16 8 0 -1.109978 1.695951 -3.699282 17 8 0 -2.216053 -0.672975 -3.620756 18 1 0 1.574372 -1.928819 -0.335254 19 1 0 2.671548 1.620614 -0.102415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473084 0.000000 3 C 2.525858 1.487389 0.000000 4 C 2.831077 2.526080 1.473211 0.000000 5 C 2.438360 2.875661 2.469744 1.346477 0.000000 6 C 1.346584 2.469058 2.874857 2.437195 1.458687 7 H 1.091039 2.187624 3.498155 3.921622 3.442734 8 H 3.921409 3.498277 2.187112 1.090533 2.129530 9 H 3.393920 3.963070 3.471240 2.134151 1.088897 10 H 2.133802 3.470601 3.962662 3.393250 2.184942 11 C 3.779388 2.485660 1.343554 2.441963 3.675346 12 H 4.218915 2.770695 2.141066 3.452170 4.600690 13 C 2.441600 1.343591 2.486055 3.779731 4.218173 14 H 2.701179 2.136609 3.486194 4.662208 4.876800 15 S 3.720327 3.816064 4.127606 4.346400 4.300939 16 O 4.253565 4.350912 4.214177 4.027461 3.995687 17 O 3.662294 4.110003 4.838298 5.113523 4.802019 18 H 3.451842 2.141048 2.771207 4.219251 4.918517 19 H 4.662038 3.485793 2.136536 2.701832 4.043703 6 7 8 9 10 6 C 0.000000 7 H 2.130423 0.000000 8 H 3.441252 5.011712 0.000000 9 H 2.184772 4.306627 2.493402 0.000000 10 H 1.089278 2.493386 4.305630 2.459412 0.000000 11 C 4.217852 4.656941 2.637517 4.573701 5.304881 12 H 4.918445 4.922618 3.717342 5.560869 6.002274 13 C 3.674222 2.638286 4.657627 5.304696 4.572378 14 H 4.042247 2.437551 5.612366 5.935346 4.762781 15 S 3.980744 3.987866 4.996216 4.927297 4.443420 16 O 4.108359 4.777893 4.431603 4.385748 4.550466 17 O 4.055789 3.540214 5.932446 5.431623 4.277401 18 H 4.599402 3.718099 4.923416 6.001870 5.559492 19 H 4.876847 5.611701 2.436736 4.764807 5.936079 11 12 13 14 15 11 C 0.000000 12 H 1.079844 0.000000 13 C 2.941279 2.699463 0.000000 14 H 4.021393 3.722660 1.080206 0.000000 15 S 4.820477 5.149878 4.322032 4.614723 0.000000 16 O 4.866635 5.416998 5.133331 5.623954 1.407049 17 O 5.691577 5.934498 4.453848 4.418525 1.407403 18 H 2.699726 2.082054 1.079894 1.800775 4.869294 19 H 1.080001 1.800335 4.021135 5.101256 5.424799 16 17 18 19 16 O 0.000000 17 O 2.615603 0.000000 18 H 5.626844 5.170976 0.000000 19 H 5.219489 6.444216 3.722430 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723221 0.101239 1.622773 2 6 0 -1.297315 0.875687 0.508939 3 6 0 -1.784644 0.109685 -0.669228 4 6 0 -1.692642 -1.359042 -0.600469 5 6 0 -1.190793 -1.997781 0.473384 6 6 0 -0.685645 -1.244804 1.616021 7 1 0 -0.321734 0.678469 2.457027 8 1 0 -2.052727 -1.907111 -1.471802 9 1 0 -1.130525 -3.083845 0.523666 10 1 0 -0.270664 -1.814372 2.446629 11 6 0 -2.292691 0.703365 -1.762192 12 1 0 -2.390343 1.772989 -1.873683 13 6 0 -1.370520 2.215049 0.586326 14 1 0 -1.022441 2.779497 1.439018 15 16 0 2.335909 0.268619 -0.487805 16 8 0 2.261961 -0.925718 -1.227993 17 8 0 2.797758 0.658310 0.783264 18 1 0 -1.788887 2.839035 -0.189419 19 1 0 -2.650157 0.156309 -2.622046 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2320889 0.6322240 0.6064832 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 323.6659166984 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997606 0.067580 -0.003222 -0.014307 Ang= 7.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.136403342214E-01 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129867 -0.000242375 -0.000600794 2 6 0.000093638 -0.000125645 0.000100510 3 6 0.000066930 0.000029557 -0.000036733 4 6 0.000393202 0.000260721 0.000273786 5 6 -0.000266221 -0.000408837 -0.000255189 6 6 0.000053452 0.000288237 -0.000240633 7 1 -0.000055027 -0.000031304 0.000696780 8 1 -0.000043426 -0.000013750 0.000241600 9 1 -0.000024755 0.000066347 -0.000023867 10 1 -0.000038502 0.000005445 0.000022194 11 6 0.000020985 -0.000026476 -0.000043521 12 1 -0.000000193 0.000014523 -0.000018900 13 6 -0.000003020 0.000027165 -0.000013845 14 1 0.000009891 -0.000002774 -0.000047877 15 16 -0.000467078 0.000751334 0.000128390 16 8 0.000483036 0.000300553 -0.000285543 17 8 -0.000084286 -0.000878872 0.000100802 18 1 -0.000010926 -0.000006022 -0.000000966 19 1 0.000002166 -0.000007826 0.000003804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000878872 RMS 0.000257559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000667225 RMS 0.000148619 Search for a local minimum. Step number 28 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 DE= -7.25D-05 DEPred=-2.53D-05 R= 2.87D+00 TightC=F SS= 1.41D+00 RLast= 4.82D-01 DXNew= 2.2824D+00 1.4458D+00 Trust test= 2.87D+00 RLast= 4.82D-01 DXMaxT set to 1.45D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 0 0 -1 0 1 ITU= 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00034 0.00083 0.00920 0.01603 0.01637 Eigenvalues --- 0.01925 0.02056 0.02081 0.02184 0.02275 Eigenvalues --- 0.02528 0.02975 0.03022 0.04114 0.04412 Eigenvalues --- 0.04531 0.05751 0.06634 0.08715 0.10093 Eigenvalues --- 0.11153 0.13910 0.15924 0.15971 0.16003 Eigenvalues --- 0.16004 0.16030 0.16099 0.16539 0.19614 Eigenvalues --- 0.23236 0.25001 0.25028 0.33587 0.33715 Eigenvalues --- 0.33722 0.33823 0.35851 0.37159 0.37197 Eigenvalues --- 0.37228 0.37331 0.40253 0.41321 0.43010 Eigenvalues --- 0.45411 0.46136 0.56936 0.63581 0.77766 Eigenvalues --- 0.81481 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-8.92271050D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.75867 -1.94081 0.07210 2.91753 -1.80750 Iteration 1 RMS(Cart)= 0.02669422 RMS(Int)= 0.00183472 Iteration 2 RMS(Cart)= 0.00043562 RMS(Int)= 0.00177815 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00177815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78373 0.00015 0.00102 -0.00045 0.00180 2.78552 R2 2.54468 0.00012 -0.00053 0.00046 -0.00140 2.54328 R3 2.06177 -0.00002 -0.00020 -0.00014 -0.00034 2.06142 R4 7.03040 -0.00006 0.10177 0.03805 0.13963 7.17003 R5 2.81076 0.00010 -0.00002 -0.00022 0.00195 2.81271 R6 2.53902 -0.00001 0.00022 -0.00011 0.00011 2.53913 R7 2.78397 0.00008 0.00069 -0.00044 0.00102 2.78499 R8 2.53895 0.00003 0.00038 -0.00007 0.00031 2.53926 R9 2.54447 0.00027 0.00001 0.00043 0.00048 2.54495 R10 2.06081 -0.00002 -0.00021 -0.00025 -0.00046 2.06035 R11 7.61080 0.00015 0.12496 0.06747 0.19207 7.80287 R12 2.75652 -0.00008 -0.00180 0.00058 -0.00247 2.75405 R13 2.05772 0.00007 0.00030 0.00026 0.00056 2.05828 R14 2.05844 0.00004 0.00004 0.00015 0.00019 2.05863 R15 2.04061 -0.00001 -0.00007 -0.00009 -0.00016 2.04045 R16 2.04091 -0.00001 0.00025 -0.00020 0.00004 2.04095 R17 2.04129 0.00000 0.00023 -0.00006 0.00017 2.04146 R18 2.04070 -0.00001 -0.00017 -0.00006 -0.00022 2.04048 R19 2.65894 0.00028 -0.00130 0.00031 -0.00132 2.65762 R20 2.65961 0.00067 -0.00142 0.00067 -0.00075 2.65885 A1 2.13247 -0.00005 -0.00024 -0.00038 -0.00070 2.13177 A2 2.03022 0.00004 0.00051 0.00035 0.00195 2.03217 A3 1.43826 0.00012 -0.00142 -0.00402 -0.00398 1.43428 A4 2.12048 0.00002 -0.00021 0.00003 -0.00123 2.11925 A5 1.58998 -0.00025 0.01375 -0.00250 0.01226 1.60224 A6 1.67840 0.00030 -0.00475 0.00518 -0.00167 1.67674 A7 2.04414 0.00006 0.00049 0.00039 0.00076 2.04490 A8 2.09643 -0.00002 -0.00086 0.00011 -0.00069 2.09574 A9 2.14260 -0.00004 0.00038 -0.00050 -0.00007 2.14253 A10 2.04429 0.00001 -0.00034 0.00048 -0.00061 2.04368 A11 2.14206 -0.00004 0.00077 -0.00059 0.00055 2.14261 A12 2.09683 0.00003 -0.00041 0.00011 0.00005 2.09689 A13 2.13345 -0.00013 -0.00055 -0.00065 -0.00200 2.13145 A14 2.02988 0.00004 0.00054 0.00061 0.00283 2.03271 A15 1.51755 0.00013 -0.02786 0.00725 -0.02054 1.49701 A16 2.11985 0.00009 0.00005 0.00004 -0.00086 2.11899 A17 1.37896 -0.00021 0.01130 -0.01030 0.00333 1.38228 A18 1.82740 0.00006 0.01005 0.00326 0.01165 1.83905 A19 2.10473 0.00013 0.00129 0.00033 0.00299 2.10772 A20 2.13011 -0.00008 -0.00205 0.00034 -0.00243 2.12768 A21 2.04825 -0.00005 0.00089 -0.00066 -0.00049 2.04776 A22 2.10628 -0.00001 0.00015 -0.00008 -0.00002 2.10626 A23 2.12879 0.00001 -0.00150 0.00063 -0.00085 2.12794 A24 2.04804 0.00000 0.00142 -0.00055 0.00091 2.04895 A25 2.16021 0.00001 -0.00069 0.00049 -0.00019 2.16002 A26 2.15197 0.00000 -0.00082 0.00048 -0.00034 2.15163 A27 1.97100 -0.00001 0.00151 -0.00097 0.00053 1.97153 A28 2.15173 0.00001 -0.00067 0.00031 -0.00036 2.15137 A29 2.16005 0.00000 -0.00043 0.00053 0.00011 2.16015 A30 1.97138 -0.00001 0.00109 -0.00084 0.00026 1.97164 A31 1.78957 0.00019 -0.01739 0.00700 -0.00698 1.78259 A32 1.33865 -0.00019 -0.02194 -0.02068 -0.04625 1.29240 A33 2.38528 0.00050 0.01387 0.00070 0.02367 2.40895 A34 1.63180 -0.00014 0.02251 -0.02218 0.00457 1.63637 D1 -0.04858 0.00010 0.00943 0.00189 0.01158 -0.03700 D2 3.08702 0.00009 0.01009 0.00285 0.01242 3.09943 D3 3.08690 0.00027 0.01865 0.00021 0.01976 3.10666 D4 -0.06069 0.00026 0.01932 0.00117 0.02060 -0.04009 D5 1.46115 -0.00012 0.02482 -0.00360 0.02379 1.48494 D6 -1.68644 -0.00013 0.02548 -0.00264 0.02463 -1.66181 D7 0.02626 -0.00011 -0.00658 -0.00210 -0.00873 0.01753 D8 -3.12909 0.00002 -0.00387 -0.00148 -0.00463 -3.13372 D9 -3.10891 -0.00029 -0.01629 -0.00033 -0.01732 -3.12623 D10 0.01893 -0.00017 -0.01358 0.00029 -0.01323 0.00570 D11 -1.39994 -0.00009 -0.01342 0.00422 -0.01181 -1.41175 D12 1.72790 0.00004 -0.01071 0.00484 -0.00771 1.72018 D13 -1.62942 0.00016 0.05740 -0.04291 0.01438 -1.61504 D14 2.28904 -0.00032 0.02836 -0.04127 -0.00913 2.27991 D15 0.50572 0.00014 0.05660 -0.04268 0.01212 0.51784 D16 -1.85901 -0.00035 0.02756 -0.04104 -0.01139 -1.87039 D17 2.63232 0.00015 0.05597 -0.04254 0.01245 2.64477 D18 0.26759 -0.00034 0.02693 -0.04090 -0.01105 0.25654 D19 0.03518 0.00001 -0.00277 0.00110 -0.00189 0.03329 D20 -3.10737 -0.00001 -0.00014 0.00311 0.00205 -3.10532 D21 -3.10025 0.00002 -0.00344 0.00011 -0.00275 -3.10300 D22 0.04039 0.00000 -0.00081 0.00212 0.00119 0.04158 D23 0.00254 0.00005 -0.00141 0.00076 -0.00023 0.00231 D24 -3.12982 0.00001 -0.00132 -0.00007 -0.00097 -3.13079 D25 3.13779 0.00003 -0.00070 0.00178 0.00066 3.13845 D26 0.00543 -0.00001 -0.00062 0.00096 -0.00008 0.00535 D27 -0.00122 -0.00012 -0.00693 -0.00410 -0.01108 -0.01230 D28 -3.14056 -0.00013 -0.00022 -0.00397 -0.00483 3.13780 D29 -1.30967 0.00001 -0.00187 0.00332 -0.00181 -1.31148 D30 3.14130 -0.00010 -0.00950 -0.00605 -0.01491 3.12640 D31 0.00196 -0.00010 -0.00278 -0.00593 -0.00866 -0.00669 D32 1.83285 0.00003 -0.00444 0.00136 -0.00564 1.82721 D33 -0.00258 0.00003 -0.00149 -0.00062 -0.00174 -0.00432 D34 -3.14029 0.00002 -0.00199 -0.00018 -0.00180 3.14109 D35 3.13803 0.00000 0.00122 0.00145 0.00231 3.14034 D36 0.00032 -0.00001 0.00073 0.00189 0.00225 0.00257 D37 -0.02273 0.00012 0.01033 0.00410 0.01470 -0.00802 D38 3.13415 0.00002 0.00445 0.00265 0.00652 3.14068 D39 3.11650 0.00012 0.00326 0.00397 0.00815 3.12465 D40 -0.00981 0.00002 -0.00262 0.00252 -0.00003 -0.00984 D41 1.36039 0.00019 -0.01553 0.00618 -0.00754 1.35284 D42 -1.76592 0.00008 -0.02141 0.00474 -0.01573 -1.78165 D43 0.61315 0.00009 0.05854 -0.03766 0.01677 0.62992 D44 -1.54544 0.00022 0.05665 -0.03703 0.01389 -1.53154 D45 2.64489 0.00017 0.05241 -0.03486 0.01491 2.65980 D46 0.01065 0.00000 -0.00353 -0.00094 -0.00470 0.00595 D47 -3.11781 -0.00013 -0.00610 -0.00154 -0.00860 -3.12641 D48 3.13765 0.00010 0.00205 0.00045 0.00310 3.14075 D49 0.00920 -0.00003 -0.00051 -0.00015 -0.00080 0.00840 D50 0.35420 -0.00005 -0.03426 0.02357 -0.01580 0.33840 D51 1.81701 -0.00007 -0.09332 0.00073 -0.09011 1.72690 Item Value Threshold Converged? Maximum Force 0.000667 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.146256 0.001800 NO RMS Displacement 0.026790 0.001200 NO Predicted change in Energy=-1.487959D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520414 -0.417373 -0.023916 2 6 0 -0.055649 -0.547321 -0.125684 3 6 0 0.745468 0.703841 -0.035138 4 6 0 0.006908 1.958835 0.191712 5 6 0 -1.335094 1.990446 0.299963 6 6 0 -2.121180 0.768587 0.185557 7 1 0 -2.097788 -1.337306 -0.125571 8 1 0 0.604048 2.868502 0.259998 9 1 0 -1.877321 2.919930 0.468463 10 1 0 -3.203675 0.859464 0.267368 11 6 0 2.083776 0.720619 -0.154434 12 1 0 2.682546 -0.162506 -0.320100 13 6 0 0.503351 -1.758487 -0.286918 14 1 0 -0.069891 -2.671916 -0.350804 15 16 0 -1.198372 0.267115 -3.741960 16 8 0 -1.096526 1.669345 -3.776677 17 8 0 -2.206951 -0.705510 -3.613793 18 1 0 1.568057 -1.923367 -0.358543 19 1 0 2.673175 1.623383 -0.090590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474035 0.000000 3 C 2.528135 1.488420 0.000000 4 C 2.832944 2.526949 1.473751 0.000000 5 C 2.436562 2.873746 2.469085 1.346732 0.000000 6 C 1.345845 2.468786 2.875859 2.438337 1.457381 7 H 1.090858 2.189614 3.501223 3.923641 3.440452 8 H 3.923127 3.500257 2.189261 1.090291 2.129050 9 H 3.392258 3.961481 3.470401 2.133217 1.089194 10 H 2.132727 3.470389 3.963768 3.394434 2.184440 11 C 3.781831 2.487094 1.343719 2.442617 3.675270 12 H 4.221084 2.771929 2.141035 3.452692 4.600121 13 C 2.442003 1.343652 2.486981 3.780744 4.216492 14 H 2.700711 2.136536 3.487147 4.663055 4.874614 15 S 3.794217 3.878992 4.208298 4.448414 4.396101 16 O 4.314775 4.396224 4.280684 4.129102 4.096220 17 O 3.666275 4.101223 4.848693 5.146045 4.831749 18 H 3.452339 2.141062 2.771907 4.220363 4.917301 19 H 4.664260 3.487072 2.136513 2.702074 4.043945 6 7 8 9 10 6 C 0.000000 7 H 2.128881 0.000000 8 H 3.441228 5.013722 0.000000 9 H 2.183525 4.304131 2.490642 0.000000 10 H 1.089379 2.490619 4.305234 2.458694 0.000000 11 C 4.218951 4.660619 2.640975 4.573320 5.306065 12 H 4.919187 4.926417 3.720710 5.560183 6.003094 13 C 3.673894 2.639953 4.660288 5.303375 4.571973 14 H 4.041353 2.438090 5.614580 5.933527 4.761658 15 S 4.065518 4.057263 5.102117 5.022555 4.521817 16 O 4.190534 4.834568 4.541440 4.493865 4.631445 17 O 4.076197 3.546657 5.973403 5.469670 4.301861 18 H 4.599253 3.719699 4.926857 6.001008 5.559257 19 H 4.877784 5.615069 2.440189 4.764514 5.937093 11 12 13 14 15 11 C 0.000000 12 H 1.079760 0.000000 13 C 2.943002 2.701323 0.000000 14 H 4.023199 3.724780 1.080296 0.000000 15 S 4.883493 5.191841 4.351578 4.627236 0.000000 16 O 4.912743 5.439208 5.146654 5.624690 1.406352 17 O 5.693097 5.920342 4.418438 4.368166 1.407004 18 H 2.701534 2.084273 1.079775 1.800905 4.888645 19 H 1.080024 1.800601 4.022901 5.103109 5.491889 16 17 18 19 16 O 0.000000 17 O 2.626692 0.000000 18 H 5.629496 5.131327 0.000000 19 H 5.272570 6.453862 3.724583 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757903 0.042492 1.623843 2 6 0 -1.297610 0.869164 0.529260 3 6 0 -1.799940 0.156009 -0.676753 4 6 0 -1.753692 -1.316832 -0.653484 5 6 0 -1.267687 -2.001494 0.399476 6 6 0 -0.752160 -1.302248 1.569624 7 1 0 -0.362133 0.578562 2.487536 8 1 0 -2.127519 -1.828784 -1.540553 9 1 0 -1.235953 -3.090138 0.413262 10 1 0 -0.358939 -1.909893 2.383805 11 6 0 -2.277190 0.799152 -1.755725 12 1 0 -2.338777 1.874241 -1.834926 13 6 0 -1.327024 2.207277 0.647530 14 1 0 -0.967351 2.733066 1.520009 15 16 0 2.401776 0.259602 -0.465505 16 8 0 2.308130 -0.894361 -1.263895 17 8 0 2.782138 0.595548 0.846792 18 1 0 -1.717395 2.868449 -0.111666 19 1 0 -2.643258 0.290249 -2.635192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2272032 0.6177828 0.5945658 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 322.7881319610 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999784 -0.018580 0.005226 0.007685 Ang= -2.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.136757870254E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000961937 -0.000983570 -0.000150958 2 6 -0.000043788 0.000154177 0.000167043 3 6 -0.000240546 -0.000052582 -0.000072686 4 6 0.000041652 -0.000377567 -0.000355491 5 6 0.000234557 0.000785571 0.000243891 6 6 -0.000654627 0.000385102 -0.000287557 7 1 0.000127057 -0.000144869 0.000128767 8 1 0.000147315 -0.000165758 0.000252858 9 1 -0.000057452 0.000035170 -0.000065380 10 1 -0.000033808 0.000085196 0.000064812 11 6 -0.000367407 -0.000073329 0.000081676 12 1 0.000013426 0.000020158 -0.000021942 13 6 -0.000098112 0.000225069 0.000021838 14 1 0.000041341 0.000034130 -0.000055807 15 16 -0.000185173 0.000286172 0.000318427 16 8 -0.000165645 -0.000441792 -0.000265188 17 8 0.000272909 0.000293119 -0.000012942 18 1 0.000015523 -0.000006704 0.000004421 19 1 -0.000009158 -0.000057691 0.000004218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000983570 RMS 0.000289426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001030877 RMS 0.000185861 Search for a local minimum. Step number 29 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 DE= -3.55D-05 DEPred=-1.49D-05 R= 2.38D+00 TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 2.4315D+00 8.1696D-01 Trust test= 2.38D+00 RLast= 2.72D-01 DXMaxT set to 1.45D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 0 0 -1 0 ITU= 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00032 0.00061 0.00808 0.01610 0.01639 Eigenvalues --- 0.01891 0.01944 0.02089 0.02183 0.02261 Eigenvalues --- 0.02516 0.02627 0.03013 0.04040 0.04193 Eigenvalues --- 0.04440 0.05429 0.06477 0.08498 0.09575 Eigenvalues --- 0.11114 0.13802 0.15947 0.15998 0.16003 Eigenvalues --- 0.16005 0.16056 0.16118 0.16643 0.19902 Eigenvalues --- 0.23375 0.25001 0.25105 0.33590 0.33709 Eigenvalues --- 0.33723 0.33807 0.36309 0.37159 0.37187 Eigenvalues --- 0.37228 0.38312 0.40382 0.41430 0.42979 Eigenvalues --- 0.45716 0.46831 0.55907 0.64023 0.77760 Eigenvalues --- 0.82358 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-7.71767189D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.89190 -0.34647 1.38972 -3.17353 1.23837 Iteration 1 RMS(Cart)= 0.09113988 RMS(Int)= 0.01627380 Iteration 2 RMS(Cart)= 0.01545561 RMS(Int)= 0.00462169 Iteration 3 RMS(Cart)= 0.00026585 RMS(Int)= 0.00460797 Iteration 4 RMS(Cart)= 0.00000228 RMS(Int)= 0.00460797 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00460797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78552 -0.00050 0.00126 -0.00165 -0.00309 2.78243 R2 2.54328 0.00103 -0.00029 0.00186 0.00467 2.54795 R3 2.06142 0.00004 -0.00030 0.00026 -0.00004 2.06138 R4 7.17003 -0.00014 -0.27013 0.01086 -0.25802 6.91201 R5 2.81271 -0.00050 0.00007 -0.00141 -0.00760 2.80510 R6 2.53913 -0.00024 -0.00027 -0.00016 -0.00043 2.53870 R7 2.78499 -0.00025 0.00065 -0.00114 -0.00350 2.78148 R8 2.53926 -0.00037 -0.00014 -0.00006 -0.00020 2.53906 R9 2.54495 -0.00003 0.00055 -0.00059 0.00063 2.54558 R10 2.06035 -0.00004 -0.00069 -0.00005 -0.00073 2.05962 R11 7.80287 0.00013 -0.25825 0.03291 -0.22510 7.57777 R12 2.75405 0.00045 -0.00075 0.00089 0.00384 2.75789 R13 2.05828 0.00005 0.00066 0.00028 0.00094 2.05922 R14 2.05863 0.00005 0.00037 -0.00006 0.00031 2.05894 R15 2.04045 -0.00001 -0.00009 0.00003 -0.00006 2.04039 R16 2.04095 -0.00005 0.00025 -0.00014 0.00011 2.04105 R17 2.04146 -0.00005 0.00093 -0.00003 0.00090 2.04236 R18 2.04048 0.00002 -0.00001 0.00011 0.00010 2.04058 R19 2.65762 -0.00046 0.00163 -0.00004 0.00281 2.66043 R20 2.65885 -0.00040 0.00194 -0.00088 0.00106 2.65991 A1 2.13177 -0.00006 -0.00142 0.00022 -0.00147 2.13030 A2 2.03217 -0.00002 0.00159 -0.00189 -0.00371 2.02846 A3 1.43428 0.00011 -0.00823 -0.00083 -0.01026 1.42402 A4 2.11925 0.00008 -0.00021 0.00166 0.00517 2.12442 A5 1.60224 -0.00026 -0.05527 -0.00594 -0.06752 1.53472 A6 1.67674 0.00013 0.06735 0.00914 0.08306 1.75980 A7 2.04490 0.00003 0.00110 -0.00029 0.00185 2.04675 A8 2.09574 0.00009 -0.00113 0.00067 -0.00098 2.09476 A9 2.14253 -0.00012 0.00002 -0.00037 -0.00086 2.14167 A10 2.04368 0.00032 -0.00001 0.00059 0.00190 2.04558 A11 2.14261 -0.00029 0.00057 -0.00104 -0.00117 2.14144 A12 2.09689 -0.00003 -0.00057 0.00045 -0.00077 2.09612 A13 2.13145 0.00015 -0.00194 0.00099 0.00076 2.13221 A14 2.03271 -0.00011 0.00266 -0.00190 -0.00406 2.02865 A15 1.49701 0.00006 0.07905 0.01009 0.08506 1.58207 A16 2.11899 -0.00003 -0.00077 0.00093 0.00323 2.12222 A17 1.38228 0.00000 -0.06918 -0.00913 -0.08263 1.29965 A18 1.83905 0.00008 -0.01469 0.00277 -0.00585 1.83320 A19 2.10772 -0.00032 0.00211 -0.00138 -0.00254 2.10519 A20 2.12768 0.00019 -0.00096 0.00033 0.00101 2.12868 A21 2.04776 0.00013 -0.00112 0.00105 0.00154 2.04931 A22 2.10626 -0.00011 0.00000 -0.00017 -0.00079 2.10547 A23 2.12794 0.00015 0.00019 0.00026 0.00076 2.12870 A24 2.04895 -0.00003 -0.00019 -0.00006 0.00005 2.04899 A25 2.16002 0.00002 0.00157 -0.00051 0.00105 2.16107 A26 2.15163 0.00002 0.00086 -0.00037 0.00048 2.15211 A27 1.97153 -0.00003 -0.00243 0.00089 -0.00154 1.96999 A28 2.15137 0.00003 0.00065 -0.00053 0.00012 2.15149 A29 2.16015 -0.00001 0.00234 -0.00078 0.00155 2.16170 A30 1.97164 -0.00002 -0.00298 0.00132 -0.00166 1.96998 A31 1.78259 0.00034 0.06404 0.00961 0.05816 1.84075 A32 1.29240 -0.00016 0.04067 -0.01207 0.03900 1.33140 A33 2.40895 0.00013 -0.01389 0.00336 -0.02534 2.38361 A34 1.63637 -0.00022 -0.10144 -0.02128 -0.13499 1.50139 D1 -0.03700 0.00008 -0.00062 -0.00024 -0.00143 -0.03843 D2 3.09943 0.00010 -0.00210 0.00116 0.00082 3.10025 D3 3.10666 0.00005 0.00004 0.00217 -0.00019 3.10647 D4 -0.04009 0.00007 -0.00144 0.00357 0.00206 -0.03803 D5 1.48494 -0.00016 -0.07136 -0.00789 -0.08860 1.39634 D6 -1.66181 -0.00014 -0.07284 -0.00650 -0.08635 -1.74816 D7 0.01753 -0.00008 -0.00396 -0.00202 -0.00500 0.01253 D8 -3.13372 -0.00001 -0.00162 0.00138 -0.00220 -3.13592 D9 -3.12623 -0.00005 -0.00464 -0.00455 -0.00632 -3.13255 D10 0.00570 0.00002 -0.00230 -0.00115 -0.00352 0.00218 D11 -1.41175 -0.00005 0.04039 0.00272 0.05003 -1.36172 D12 1.72018 0.00002 0.04273 0.00612 0.05283 1.77301 D13 -1.61504 0.00013 -0.20678 -0.03741 -0.24846 -1.86350 D14 2.27991 0.00006 -0.17092 -0.03898 -0.21782 2.06209 D15 0.51784 0.00010 -0.20185 -0.03630 -0.23746 0.28038 D16 -1.87039 0.00003 -0.16599 -0.03787 -0.20682 -2.07722 D17 2.64477 0.00016 -0.20048 -0.03454 -0.23647 2.40830 D18 0.25654 0.00009 -0.16463 -0.03611 -0.20583 0.05071 D19 0.03329 -0.00003 0.01053 0.00227 0.01255 0.04584 D20 -3.10532 -0.00005 0.01610 0.00113 0.01964 -3.08568 D21 -3.10300 -0.00005 0.01205 0.00084 0.01023 -3.09277 D22 0.04158 -0.00007 0.01762 -0.00031 0.01733 0.05890 D23 0.00231 0.00004 0.00384 0.00118 0.00379 0.00610 D24 -3.13079 -0.00001 0.00246 -0.00048 0.00075 -3.13004 D25 3.13845 0.00006 0.00228 0.00266 0.00617 -3.13856 D26 0.00535 0.00002 0.00090 0.00100 0.00313 0.00848 D27 -0.01230 0.00000 -0.01712 -0.00218 -0.01851 -0.03080 D28 3.13780 -0.00012 -0.00908 -0.00568 -0.01173 3.12607 D29 -1.31148 0.00000 0.01269 0.00231 0.02437 -1.28711 D30 3.12640 0.00002 -0.02253 -0.00107 -0.02541 3.10099 D31 -0.00669 -0.00010 -0.01449 -0.00457 -0.01863 -0.02533 D32 1.82721 0.00002 0.00727 0.00342 0.01746 1.84468 D33 -0.00432 0.00003 -0.00208 0.00050 -0.00295 -0.00728 D34 3.14109 0.00002 0.00135 -0.00035 -0.00037 3.14072 D35 3.14034 0.00001 0.00365 -0.00068 0.00433 -3.13851 D36 0.00257 0.00000 0.00708 -0.00153 0.00692 0.00949 D37 -0.00802 0.00000 0.01312 -0.00002 0.01269 0.00467 D38 3.14068 0.00000 0.00671 0.00158 0.01050 -3.13201 D39 3.12465 0.00012 0.00469 0.00364 0.00552 3.13018 D40 -0.00984 0.00012 -0.00172 0.00524 0.00333 -0.00650 D41 1.35284 0.00003 0.06292 0.00579 0.06091 1.41376 D42 -1.78165 0.00002 0.05650 0.00739 0.05872 -1.72292 D43 0.62992 -0.00017 -0.19416 -0.03291 -0.21462 0.41530 D44 -1.53154 -0.00031 -0.18851 -0.03311 -0.20569 -1.73723 D45 2.65980 -0.00027 -0.17147 -0.03201 -0.19487 2.46494 D46 0.00595 0.00004 -0.00225 0.00220 -0.00059 0.00536 D47 -3.12641 -0.00003 -0.00450 -0.00105 -0.00327 -3.12968 D48 3.14075 0.00004 0.00389 0.00067 0.00151 -3.14093 D49 0.00840 -0.00003 0.00164 -0.00258 -0.00118 0.00722 D50 0.33840 -0.00006 0.13273 0.02078 0.15514 0.49354 D51 1.72690 0.00007 0.26722 0.01327 0.27182 1.99872 Item Value Threshold Converged? Maximum Force 0.001031 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.523409 0.001800 NO RMS Displacement 0.099986 0.001200 NO Predicted change in Energy=-7.752904D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.527837 -0.432085 -0.027102 2 6 0 -0.064365 -0.565864 -0.118312 3 6 0 0.737489 0.682062 -0.062257 4 6 0 0.006083 1.943347 0.139446 5 6 0 -1.336915 1.986210 0.234836 6 6 0 -2.127825 0.762923 0.145903 7 1 0 -2.102061 -1.356337 -0.104221 8 1 0 0.611498 2.848044 0.193146 9 1 0 -1.875660 2.922922 0.375389 10 1 0 -3.210651 0.859581 0.218399 11 6 0 2.074148 0.692626 -0.198396 12 1 0 2.669672 -0.194925 -0.351423 13 6 0 0.492931 -1.781853 -0.243143 14 1 0 -0.082088 -2.695878 -0.287595 15 16 0 -1.131258 0.427383 -3.560180 16 8 0 -1.343267 1.817177 -3.634585 17 8 0 -1.929975 -0.731329 -3.586180 18 1 0 1.557445 -1.952292 -0.304739 19 1 0 2.667105 1.594570 -0.160055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472401 0.000000 3 C 2.524729 1.484396 0.000000 4 C 2.832547 2.523399 1.471896 0.000000 5 C 2.439920 2.873531 2.468242 1.347063 0.000000 6 C 1.348318 2.468471 2.874003 2.438648 1.459410 7 H 1.090836 2.185692 3.495693 3.923207 3.445726 8 H 3.922309 3.494076 2.184624 1.089903 2.130918 9 H 3.396918 3.961838 3.470091 2.134524 1.089693 10 H 2.135541 3.470501 3.962081 3.395314 2.186423 11 C 3.777381 2.482629 1.343615 2.440355 3.673745 12 H 4.216694 2.768916 2.141507 3.450777 4.599325 13 C 2.439682 1.343425 2.482620 3.776309 4.216052 14 H 2.698667 2.136803 3.483240 4.659672 4.875394 15 S 3.657677 3.737815 3.973984 4.156793 4.107845 16 O 4.255252 4.436062 4.287139 4.009984 3.873116 17 O 3.594203 3.941318 4.640159 4.978203 4.726193 18 H 3.450662 2.141776 2.769647 4.216637 4.917342 19 H 4.660745 3.482837 2.136740 2.700442 4.042463 6 7 8 9 10 6 C 0.000000 7 H 2.134125 0.000000 8 H 3.442942 5.012848 0.000000 9 H 2.186744 4.312000 2.494949 0.000000 10 H 1.089546 2.498669 4.308531 2.462565 0.000000 11 C 4.216641 4.652723 2.634098 4.572136 5.303837 12 H 4.917396 4.917257 3.713797 5.559610 6.001239 13 C 3.673636 2.633314 4.651919 5.303557 4.572386 14 H 4.041814 2.430696 5.607783 5.935264 4.762901 15 S 3.852374 4.008462 4.794190 4.719169 4.334551 16 O 4.002383 4.807330 4.419878 4.193567 4.387436 17 O 4.024969 3.541791 5.792607 5.389855 4.318096 18 H 4.599639 3.713132 4.917919 6.001374 5.560129 19 H 4.876126 5.608557 2.433407 4.763185 5.935609 11 12 13 14 15 11 C 0.000000 12 H 1.079728 0.000000 13 C 2.936885 2.695972 0.000000 14 H 4.017370 3.719008 1.080770 0.000000 15 S 4.652588 5.013029 4.303655 4.643848 0.000000 16 O 4.975011 5.561599 5.275084 5.758521 1.407839 17 O 5.434862 5.648728 4.260278 4.260845 1.407565 18 H 2.697013 2.080281 1.079830 1.800356 4.846635 19 H 1.080080 1.799700 4.016736 5.097281 5.229794 16 17 18 19 16 O 0.000000 17 O 2.615617 0.000000 18 H 5.806108 4.941730 0.000000 19 H 5.310838 6.187187 3.719208 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745305 0.192729 1.621423 2 6 0 -1.332090 0.864803 0.450115 3 6 0 -1.732168 0.009460 -0.695206 4 6 0 -1.563588 -1.444524 -0.540320 5 6 0 -1.036470 -1.990862 0.572442 6 6 0 -0.611811 -1.147448 1.685184 7 1 0 -0.426249 0.840428 2.439111 8 1 0 -1.876232 -2.058437 -1.384863 9 1 0 -0.905066 -3.067236 0.680066 10 1 0 -0.182136 -1.643593 2.554856 11 6 0 -2.219483 0.512944 -1.841648 12 1 0 -2.365048 1.567694 -2.020885 13 6 0 -1.489282 2.198999 0.449490 14 1 0 -1.198823 2.830624 1.276985 15 16 0 2.229679 0.255136 -0.505587 16 8 0 2.409095 -1.072184 -0.939227 17 8 0 2.602641 1.024460 0.612572 18 1 0 -1.921206 2.753478 -0.370283 19 1 0 -2.512815 -0.099949 -2.681226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2264471 0.6663854 0.6242602 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 325.1051423195 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997620 0.062074 0.002730 -0.029893 Ang= 7.91 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) = -0.136866352506E-01 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001223548 0.001947744 0.000516767 2 6 -0.000357882 -0.001627046 0.000009178 3 6 0.001423174 0.000771353 -0.000108495 4 6 -0.000921654 0.000722093 -0.000647386 5 6 -0.000096175 -0.000630564 0.000306841 6 6 0.000920237 -0.001045104 -0.000575581 7 1 -0.000412083 0.000246222 0.000096635 8 1 -0.000150756 0.000376466 0.000445881 9 1 0.000015826 -0.000336898 -0.000018632 10 1 0.000283774 0.000025763 0.000089016 11 6 0.000534999 0.000206486 0.000170672 12 1 -0.000015161 -0.000063253 -0.000022711 13 6 0.000050480 -0.000798997 0.000056085 14 1 0.000023351 0.000082205 -0.000022787 15 16 -0.000568276 0.000908586 -0.000308162 16 8 0.000422044 -0.000071736 -0.000058837 17 8 0.000012660 -0.000731406 0.000079755 18 1 0.000091429 0.000064154 -0.000017478 19 1 -0.000032439 -0.000046067 0.000009241 ------------------------------------------------------------------- Cartesian Forces: Max 0.001947744 RMS 0.000582424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001836007 RMS 0.000369491 Search for a local minimum. Step number 30 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 30 DE= -1.08D-05 DEPred=-7.75D-05 R= 1.40D-01 Trust test= 1.40D-01 RLast= 8.54D-01 DXMaxT set to 1.45D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 0 0 -1 ITU= 0 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00040 0.00077 0.00850 0.01619 0.01639 Eigenvalues --- 0.01897 0.01946 0.02085 0.02184 0.02259 Eigenvalues --- 0.02382 0.02595 0.03005 0.04027 0.04179 Eigenvalues --- 0.04437 0.05398 0.06397 0.08198 0.09660 Eigenvalues --- 0.11284 0.13805 0.15419 0.15998 0.16003 Eigenvalues --- 0.16014 0.16066 0.16137 0.16532 0.19713 Eigenvalues --- 0.23516 0.25000 0.25103 0.33633 0.33710 Eigenvalues --- 0.33723 0.33770 0.36431 0.37159 0.37217 Eigenvalues --- 0.37229 0.38615 0.41325 0.41342 0.42827 Eigenvalues --- 0.45662 0.47204 0.54849 0.64287 0.77723 Eigenvalues --- 0.83494 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-2.63865420D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.53869 1.17967 -0.87324 0.79798 -0.64310 Iteration 1 RMS(Cart)= 0.03541073 RMS(Int)= 0.00132255 Iteration 2 RMS(Cart)= 0.00078646 RMS(Int)= 0.00101589 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00101589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78243 0.00089 0.00233 -0.00022 0.00163 2.78406 R2 2.54795 -0.00177 -0.00304 -0.00005 -0.00255 2.54540 R3 2.06138 0.00000 0.00005 0.00004 0.00009 2.06147 R4 6.91201 0.00026 0.16357 0.00849 0.17207 7.08408 R5 2.80510 0.00184 0.00492 0.00053 0.00420 2.80930 R6 2.53870 0.00066 0.00028 -0.00002 0.00026 2.53897 R7 2.78148 0.00100 0.00199 0.00050 0.00182 2.78330 R8 2.53906 0.00047 0.00031 -0.00026 0.00005 2.53912 R9 2.54558 -0.00028 -0.00003 -0.00064 -0.00022 2.54536 R10 2.05962 0.00025 0.00023 0.00015 0.00038 2.05999 R11 7.57777 0.00006 0.18502 0.01749 0.20261 7.78038 R12 2.75789 -0.00061 -0.00281 0.00023 -0.00161 2.75627 R13 2.05922 -0.00030 -0.00013 -0.00033 -0.00045 2.05877 R14 2.05894 -0.00027 -0.00008 -0.00038 -0.00046 2.05849 R15 2.04039 0.00005 -0.00005 0.00008 0.00002 2.04041 R16 2.04105 -0.00006 -0.00011 -0.00011 -0.00022 2.04083 R17 2.04236 -0.00008 -0.00025 -0.00011 -0.00035 2.04201 R18 2.04058 0.00008 -0.00011 0.00015 0.00004 2.04062 R19 2.66043 -0.00018 -0.00141 -0.00104 -0.00221 2.65822 R20 2.65991 0.00059 -0.00022 -0.00078 -0.00099 2.65892 A1 2.13030 0.00033 0.00046 0.00064 0.00112 2.13142 A2 2.02846 -0.00005 0.00244 -0.00023 0.00166 2.03012 A3 1.42402 0.00032 0.00122 0.00020 0.00128 1.42530 A4 2.12442 -0.00028 -0.00291 -0.00041 -0.00278 2.12164 A5 1.53472 -0.00015 0.02990 -0.00331 0.02482 1.55954 A6 1.75980 -0.00001 -0.03248 0.00337 -0.02759 1.73221 A7 2.04675 -0.00049 -0.00056 -0.00083 -0.00105 2.04570 A8 2.09476 0.00014 0.00035 0.00043 0.00061 2.09536 A9 2.14167 0.00034 0.00021 0.00040 0.00044 2.14211 A10 2.04558 -0.00057 -0.00142 0.00003 -0.00113 2.04446 A11 2.14144 0.00039 0.00072 -0.00010 0.00048 2.14192 A12 2.09612 0.00019 0.00071 0.00010 0.00067 2.09679 A13 2.13221 -0.00006 -0.00123 0.00073 -0.00029 2.13192 A14 2.02865 0.00007 0.00338 -0.00031 0.00232 2.03097 A15 1.58207 0.00028 -0.02770 0.00258 -0.02617 1.55590 A16 2.12222 -0.00001 -0.00214 -0.00037 -0.00197 2.12025 A17 1.29965 -0.00019 0.02675 -0.00309 0.02302 1.32267 A18 1.83320 0.00012 0.00181 0.00445 0.00742 1.84062 A19 2.10519 0.00032 0.00268 -0.00088 0.00136 2.10654 A20 2.12868 0.00000 -0.00151 0.00099 -0.00028 2.12840 A21 2.04931 -0.00032 -0.00119 -0.00012 -0.00108 2.04823 A22 2.10547 0.00047 0.00013 0.00032 0.00011 2.10558 A23 2.12870 -0.00017 -0.00043 0.00039 0.00014 2.12884 A24 2.04899 -0.00030 0.00029 -0.00069 -0.00024 2.04876 A25 2.16107 -0.00006 -0.00063 -0.00007 -0.00070 2.16038 A26 2.15211 0.00003 -0.00036 0.00017 -0.00019 2.15191 A27 1.96999 0.00003 0.00099 -0.00009 0.00090 1.97089 A28 2.15149 0.00002 -0.00043 0.00012 -0.00031 2.15118 A29 2.16170 -0.00009 -0.00067 -0.00024 -0.00091 2.16080 A30 1.96998 0.00007 0.00110 0.00012 0.00122 1.97120 A31 1.84075 -0.00017 -0.01363 0.00229 -0.01458 1.82617 A32 1.33140 0.00003 -0.04510 -0.00508 -0.04698 1.28442 A33 2.38361 0.00012 0.02001 -0.00061 0.01677 2.40038 A34 1.50139 0.00025 0.03691 -0.00716 0.02658 1.52797 D1 -0.03843 -0.00005 0.00034 0.00192 0.00222 -0.03622 D2 3.10025 -0.00007 -0.00131 0.00167 0.00080 3.10106 D3 3.10647 0.00005 0.00094 0.00179 0.00223 3.10871 D4 -0.03803 0.00003 -0.00071 0.00155 0.00082 -0.03721 D5 1.39634 -0.00010 0.03694 -0.00209 0.03262 1.42896 D6 -1.74816 -0.00012 0.03530 -0.00234 0.03121 -1.71695 D7 0.01253 0.00001 0.00192 -0.00323 -0.00109 0.01144 D8 -3.13592 0.00015 0.00081 0.00078 0.00114 -3.13478 D9 -3.13255 -0.00010 0.00131 -0.00310 -0.00110 -3.13365 D10 0.00218 0.00005 0.00019 0.00091 0.00114 0.00332 D11 -1.36172 -0.00022 -0.01862 -0.00123 -0.01841 -1.38013 D12 1.77301 -0.00008 -0.01974 0.00278 -0.01618 1.75684 D13 -1.86350 -0.00031 0.05980 -0.01212 0.04637 -1.81713 D14 2.06209 -0.00045 0.04437 -0.01058 0.03244 2.09453 D15 0.28038 0.00001 0.05431 -0.01083 0.04263 0.32301 D16 -2.07722 -0.00013 0.03888 -0.00929 0.02870 -2.04851 D17 2.40830 -0.00031 0.05446 -0.01166 0.04234 2.45064 D18 0.05071 -0.00045 0.03903 -0.01012 0.02841 0.07912 D19 0.04584 -0.00001 -0.00348 0.00006 -0.00359 0.04225 D20 -3.08568 -0.00007 -0.00515 -0.00228 -0.00701 -3.09269 D21 -3.09277 0.00001 -0.00178 0.00032 -0.00214 -3.09490 D22 0.05890 -0.00005 -0.00346 -0.00203 -0.00556 0.05334 D23 0.00610 0.00003 -0.00065 0.00130 0.00039 0.00649 D24 -3.13004 -0.00001 0.00009 0.00004 -0.00013 -3.13018 D25 -3.13856 0.00001 -0.00239 0.00103 -0.00110 -3.13967 D26 0.00848 -0.00002 -0.00166 -0.00023 -0.00163 0.00685 D27 -0.03080 0.00009 0.00463 -0.00071 0.00416 -0.02664 D28 3.12607 -0.00016 0.00284 -0.00488 -0.00139 3.12467 D29 -1.28711 0.00013 -0.00951 0.00143 -0.00620 -1.29332 D30 3.10099 0.00015 0.00626 0.00157 0.00749 3.10848 D31 -0.02533 -0.00010 0.00447 -0.00260 0.00194 -0.02339 D32 1.84468 0.00019 -0.00788 0.00371 -0.00287 1.84180 D33 -0.00728 0.00004 0.00017 0.00231 0.00217 -0.00511 D34 3.14072 0.00004 -0.00030 0.00144 0.00084 3.14156 D35 -3.13851 -0.00001 -0.00155 -0.00011 -0.00135 -3.13986 D36 0.00949 -0.00002 -0.00202 -0.00097 -0.00268 0.00681 D37 0.00467 -0.00014 -0.00252 -0.00054 -0.00311 0.00157 D38 -3.13201 -0.00015 -0.00343 0.00003 -0.00294 -3.13494 D39 3.13018 0.00013 -0.00061 0.00386 0.00277 3.13294 D40 -0.00650 0.00012 -0.00152 0.00443 0.00294 -0.00357 D41 1.41376 0.00009 -0.01831 0.00028 -0.01971 1.39404 D42 -1.72292 0.00008 -0.01922 0.00085 -0.01954 -1.74247 D43 0.41530 0.00053 0.04719 -0.00890 0.04103 0.45632 D44 -1.73723 0.00065 0.04332 -0.00935 0.03706 -1.70018 D45 2.46494 0.00071 0.04284 -0.00775 0.03648 2.50141 D46 0.00536 0.00010 -0.00085 0.00257 0.00153 0.00689 D47 -3.12968 -0.00004 0.00022 -0.00127 -0.00061 -3.13028 D48 -3.14093 0.00011 0.00002 0.00203 0.00137 -3.13956 D49 0.00722 -0.00002 0.00109 -0.00181 -0.00077 0.00645 D50 0.49354 -0.00010 -0.04142 0.00520 -0.03772 0.45582 D51 1.99872 -0.00021 -0.11752 -0.00001 -0.11982 1.87890 Item Value Threshold Converged? Maximum Force 0.001836 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 0.190271 0.001800 NO RMS Displacement 0.035617 0.001200 NO Predicted change in Energy=-6.534069D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.526833 -0.424382 -0.019709 2 6 0 -0.063080 -0.559636 -0.117877 3 6 0 0.741052 0.688852 -0.049397 4 6 0 0.008897 1.948608 0.165709 5 6 0 -1.333651 1.989109 0.266677 6 6 0 -2.124985 0.767929 0.167178 7 1 0 -2.104390 -1.346026 -0.103545 8 1 0 0.612207 2.854246 0.230200 9 1 0 -1.872327 2.923623 0.419717 10 1 0 -3.207170 0.864358 0.245655 11 6 0 2.078069 0.699868 -0.182199 12 1 0 2.672713 -0.186888 -0.343138 13 6 0 0.492523 -1.774909 -0.257796 14 1 0 -0.083822 -2.687454 -0.310225 15 16 0 -1.149357 0.383385 -3.660867 16 8 0 -1.303838 1.779688 -3.732951 17 8 0 -1.979550 -0.750375 -3.589245 18 1 0 1.556796 -1.944792 -0.325182 19 1 0 2.671215 1.601078 -0.134073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473263 0.000000 3 C 2.526554 1.486620 0.000000 4 C 2.832654 2.525250 1.472857 0.000000 5 C 2.438089 2.873731 2.468798 1.346948 0.000000 6 C 1.346966 2.468833 2.875295 2.438740 1.458557 7 H 1.090883 2.187592 3.498599 3.923402 3.442996 8 H 3.922672 3.497393 2.187169 1.090102 2.129825 9 H 3.394348 3.961751 3.470449 2.134052 1.089454 10 H 2.134198 3.470622 3.963119 3.394860 2.185310 11 C 3.779638 2.484956 1.343642 2.441693 3.674706 12 H 4.218673 2.770243 2.141149 3.451838 4.599760 13 C 2.440985 1.343563 2.485018 3.778602 4.216375 14 H 2.699662 2.136595 3.485382 4.661350 4.874949 15 S 3.748734 3.823881 4.087746 4.293502 4.247107 16 O 4.323866 4.481147 4.352019 4.117202 4.005217 17 O 3.612867 3.969841 4.690796 5.033697 4.773896 18 H 3.451627 2.141409 2.770844 4.218475 4.917373 19 H 4.662529 3.485013 2.136553 2.701590 4.043528 6 7 8 9 10 6 C 0.000000 7 H 2.131319 0.000000 8 H 3.442224 5.013338 0.000000 9 H 2.185092 4.307848 2.492718 0.000000 10 H 1.089304 2.494767 4.306685 2.460219 0.000000 11 C 4.218099 4.656697 2.638213 4.573075 5.305080 12 H 4.918333 4.921556 3.717915 5.560091 6.002068 13 C 3.673959 2.636606 4.656344 5.303560 4.572409 14 H 4.041526 2.434099 5.611324 5.934286 4.762318 15 S 3.969087 4.069089 4.934436 4.860726 4.441492 16 O 4.112048 4.856290 4.531276 4.344699 4.504421 17 O 4.054270 3.538430 5.856505 5.438890 4.338302 18 H 4.599650 3.716439 4.922546 6.001268 5.559906 19 H 4.877338 5.611840 2.437753 4.764408 5.936528 11 12 13 14 15 11 C 0.000000 12 H 1.079740 0.000000 13 C 2.940101 2.698578 0.000000 14 H 4.020462 3.721881 1.080583 0.000000 15 S 4.755794 5.093207 4.351425 4.668214 0.000000 16 O 5.021070 5.583118 5.285714 5.758373 1.406671 17 O 5.493218 5.700726 4.273098 4.254178 1.407040 18 H 2.699333 2.082263 1.079851 1.800944 4.885741 19 H 1.079962 1.800148 4.019863 5.100271 5.340208 16 17 18 19 16 O 0.000000 17 O 2.622681 0.000000 18 H 5.802402 4.958476 0.000000 19 H 5.365153 6.252772 3.721780 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.778593 0.157580 1.620144 2 6 0 -1.330737 0.875491 0.458144 3 6 0 -1.757607 0.056553 -0.706828 4 6 0 -1.642814 -1.406160 -0.577984 5 6 0 -1.145358 -1.991391 0.528502 6 6 0 -0.696501 -1.186324 1.658892 7 1 0 -0.440603 0.774544 2.453897 8 1 0 -1.974546 -1.995010 -1.433281 9 1 0 -1.056285 -3.073512 0.617882 10 1 0 -0.293554 -1.714957 2.521890 11 6 0 -2.224556 0.599023 -1.843955 12 1 0 -2.331556 1.661695 -2.002443 13 6 0 -1.436150 2.214692 0.482464 14 1 0 -1.127010 2.818212 1.323807 15 16 0 2.319984 0.243780 -0.488030 16 8 0 2.438210 -1.061278 -0.999470 17 8 0 2.631195 0.923563 0.703945 18 1 0 -1.840460 2.800361 -0.329696 19 1 0 -2.537079 0.013131 -2.695646 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2219572 0.6426024 0.6063892 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 323.7966551359 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999823 -0.014401 0.004766 0.011114 Ang= -2.15 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) = -0.137491991487E-01 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103067 0.000356887 0.000218243 2 6 -0.000146454 -0.000613798 0.000078799 3 6 0.000463553 0.000265268 -0.000016287 4 6 -0.000476229 0.000170350 -0.000397238 5 6 0.000073648 -0.000030083 0.000153775 6 6 0.000250642 -0.000137023 -0.000287516 7 1 -0.000132161 0.000032939 0.000000629 8 1 0.000004675 0.000073832 0.000234147 9 1 0.000001486 -0.000146749 -0.000001645 10 1 0.000080572 0.000042920 0.000017633 11 6 0.000068988 0.000077358 0.000078781 12 1 0.000007907 -0.000015539 -0.000000299 13 6 -0.000033653 -0.000166964 0.000003913 14 1 0.000034369 0.000037759 -0.000019435 15 16 -0.000214236 0.000263022 0.000078721 16 8 0.000058623 -0.000080658 -0.000152637 17 8 0.000029942 -0.000096867 0.000000299 18 1 0.000033593 0.000009978 -0.000001978 19 1 -0.000002197 -0.000042632 0.000012096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000613798 RMS 0.000178182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000540148 RMS 0.000106866 Search for a local minimum. Step number 31 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 DE= -6.26D-05 DEPred=-6.53D-05 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 3.30D-01 DXNew= 2.4315D+00 9.9093D-01 Trust test= 9.58D-01 RLast= 3.30D-01 DXMaxT set to 1.45D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 0 0 ITU= -1 0 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00054 0.00063 0.00825 0.01611 0.01638 Eigenvalues --- 0.01871 0.01963 0.02091 0.02180 0.02253 Eigenvalues --- 0.02436 0.02634 0.02967 0.03734 0.04149 Eigenvalues --- 0.04433 0.05312 0.06409 0.08197 0.09624 Eigenvalues --- 0.11242 0.13795 0.15443 0.15884 0.15999 Eigenvalues --- 0.16003 0.16035 0.16076 0.16424 0.19743 Eigenvalues --- 0.23450 0.25001 0.25069 0.33531 0.33707 Eigenvalues --- 0.33724 0.33768 0.36384 0.37149 0.37159 Eigenvalues --- 0.37228 0.38401 0.40430 0.41381 0.42820 Eigenvalues --- 0.45705 0.47416 0.55040 0.64485 0.77669 Eigenvalues --- 0.83602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-2.92250940D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.95480 -0.60909 -0.42747 0.41484 -0.33308 Iteration 1 RMS(Cart)= 0.03170211 RMS(Int)= 0.00202318 Iteration 2 RMS(Cart)= 0.00124990 RMS(Int)= 0.00158816 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00158816 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00158816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78406 0.00015 0.00055 0.00013 -0.00007 2.78399 R2 2.54540 -0.00029 -0.00069 0.00008 0.00033 2.54573 R3 2.06147 0.00004 0.00000 0.00036 0.00036 2.06183 R4 7.08408 0.00002 -0.00908 -0.00840 -0.01720 7.06688 R5 2.80930 0.00054 0.00093 0.00087 -0.00024 2.80906 R6 2.53897 0.00012 0.00000 -0.00020 -0.00020 2.53877 R7 2.78330 0.00030 0.00060 0.00027 -0.00023 2.78307 R8 2.53912 0.00007 -0.00015 -0.00018 -0.00033 2.53878 R9 2.54536 -0.00024 -0.00003 -0.00042 -0.00010 2.54526 R10 2.05999 0.00008 0.00000 0.00024 0.00023 2.06023 R11 7.78038 0.00007 0.02226 -0.00482 0.01756 7.79794 R12 2.75627 -0.00018 -0.00012 -0.00053 0.00061 2.75688 R13 2.05877 -0.00013 -0.00006 -0.00024 -0.00031 2.05846 R14 2.05849 -0.00007 -0.00029 -0.00001 -0.00030 2.05819 R15 2.04041 0.00002 0.00001 0.00001 0.00002 2.04043 R16 2.04083 -0.00004 -0.00009 -0.00012 -0.00021 2.04062 R17 2.04201 -0.00005 0.00016 -0.00011 0.00005 2.04206 R18 2.04062 0.00003 0.00009 0.00005 0.00014 2.04076 R19 2.65822 -0.00011 -0.00061 0.00066 0.00053 2.65875 R20 2.65892 0.00006 -0.00031 0.00057 0.00026 2.65918 A1 2.13142 0.00007 0.00031 0.00007 0.00017 2.13159 A2 2.03012 -0.00001 0.00039 0.00025 -0.00053 2.02958 A3 1.42530 0.00020 -0.00333 0.00167 -0.00159 1.42371 A4 2.12164 -0.00007 -0.00069 -0.00031 0.00036 2.12201 A5 1.55954 -0.00019 -0.01331 -0.00431 -0.02041 1.53913 A6 1.73221 0.00001 0.01780 0.00234 0.02258 1.75479 A7 2.04570 -0.00021 -0.00021 -0.00049 -0.00020 2.04550 A8 2.09536 0.00011 -0.00004 0.00051 0.00022 2.09559 A9 2.14211 0.00010 0.00024 -0.00003 -0.00003 2.14209 A10 2.04446 -0.00010 -0.00029 -0.00002 0.00003 2.04449 A11 2.14192 0.00007 0.00020 -0.00011 -0.00010 2.14182 A12 2.09679 0.00003 0.00010 0.00014 0.00007 2.09685 A13 2.13192 0.00004 -0.00013 0.00022 0.00057 2.13249 A14 2.03097 -0.00004 0.00091 -0.00016 -0.00088 2.03009 A15 1.55590 0.00017 0.02113 0.00691 0.02601 1.58191 A16 2.12025 0.00000 -0.00074 -0.00002 0.00034 2.12059 A17 1.32267 -0.00010 -0.02069 -0.00316 -0.02478 1.29789 A18 1.84062 0.00007 0.00138 -0.00037 0.00323 1.84385 A19 2.10654 0.00001 0.00042 -0.00013 -0.00065 2.10589 A20 2.12840 0.00007 0.00015 0.00037 0.00099 2.12939 A21 2.04823 -0.00008 -0.00055 -0.00025 -0.00034 2.04789 A22 2.10558 0.00019 -0.00006 0.00035 0.00000 2.10558 A23 2.12884 -0.00004 0.00039 0.00016 0.00069 2.12953 A24 2.04876 -0.00015 -0.00031 -0.00051 -0.00069 2.04807 A25 2.16038 -0.00002 0.00007 -0.00025 -0.00018 2.16020 A26 2.15191 0.00003 0.00018 0.00010 0.00028 2.15219 A27 1.97089 -0.00001 -0.00025 0.00015 -0.00011 1.97078 A28 2.15118 0.00003 -0.00003 0.00001 -0.00002 2.15116 A29 2.16080 -0.00003 0.00019 -0.00028 -0.00009 2.16070 A30 1.97120 0.00000 -0.00015 0.00027 0.00012 1.97132 A31 1.82617 0.00007 0.01836 0.00511 0.01778 1.84394 A32 1.28442 -0.00001 -0.01175 0.00059 -0.00714 1.27728 A33 2.40038 0.00001 0.00027 0.00135 -0.00192 2.39845 A34 1.52797 -0.00001 -0.03906 -0.00910 -0.05284 1.47513 D1 -0.03622 0.00000 0.00131 -0.00177 -0.00055 -0.03677 D2 3.10106 0.00001 0.00045 -0.00193 -0.00078 3.10028 D3 3.10871 0.00000 0.00166 -0.00248 -0.00161 3.10710 D4 -0.03721 0.00001 0.00080 -0.00263 -0.00184 -0.03904 D5 1.42896 -0.00011 -0.01669 -0.00588 -0.02615 1.40280 D6 -1.71695 -0.00010 -0.01755 -0.00603 -0.02638 -1.74334 D7 0.01144 -0.00002 -0.00346 0.00144 -0.00159 0.00986 D8 -3.13478 0.00005 0.00003 0.00088 0.00020 -3.13458 D9 -3.13365 -0.00002 -0.00382 0.00219 -0.00048 -3.13413 D10 0.00332 0.00005 -0.00033 0.00162 0.00130 0.00462 D11 -1.38013 -0.00012 0.00883 0.00222 0.01345 -1.36668 D12 1.75684 -0.00006 0.01232 0.00166 0.01524 1.77207 D13 -1.81713 -0.00009 -0.07655 -0.01237 -0.09098 -1.90811 D14 2.09453 -0.00009 -0.07055 -0.01303 -0.08572 2.00881 D15 0.32301 0.00000 -0.07474 -0.01170 -0.08676 0.23625 D16 -2.04851 0.00000 -0.06874 -0.01236 -0.08150 -2.13001 D17 2.45064 -0.00010 -0.07470 -0.01261 -0.08843 2.36221 D18 0.07912 -0.00010 -0.06870 -0.01327 -0.08317 -0.00405 D19 0.04225 -0.00002 0.00294 -0.00028 0.00237 0.04462 D20 -3.09269 -0.00005 0.00297 -0.00142 0.00225 -3.09044 D21 -3.09490 -0.00003 0.00383 -0.00012 0.00260 -3.09230 D22 0.05334 -0.00006 0.00385 -0.00126 0.00249 0.05583 D23 0.00649 0.00001 0.00225 0.00070 0.00253 0.00902 D24 -3.13018 -0.00001 0.00058 0.00040 0.00057 -3.12961 D25 -3.13967 0.00002 0.00134 0.00053 0.00229 -3.13738 D26 0.00685 0.00000 -0.00032 0.00023 0.00032 0.00717 D27 -0.02664 0.00005 -0.00539 0.00280 -0.00221 -0.02885 D28 3.12467 -0.00009 -0.00667 -0.00107 -0.00656 3.11811 D29 -1.29332 0.00007 0.00530 0.00205 0.01042 -1.28290 D30 3.10848 0.00008 -0.00542 0.00391 -0.00210 3.10638 D31 -0.02339 -0.00007 -0.00670 0.00004 -0.00645 -0.02984 D32 1.84180 0.00009 0.00528 0.00316 0.01053 1.85234 D33 -0.00511 0.00001 0.00086 -0.00006 0.00029 -0.00482 D34 3.14156 0.00003 0.00119 0.00072 0.00140 -3.14023 D35 -3.13986 -0.00001 0.00089 -0.00123 0.00017 -3.13969 D36 0.00681 0.00000 0.00122 -0.00045 0.00128 0.00809 D37 0.00157 -0.00007 0.00348 -0.00329 0.00012 0.00169 D38 -3.13494 -0.00008 0.00193 -0.00266 0.00010 -3.13485 D39 3.13294 0.00008 0.00484 0.00077 0.00469 3.13763 D40 -0.00357 0.00007 0.00329 0.00141 0.00467 0.00110 D41 1.39404 0.00006 0.01516 0.00302 0.01522 1.40926 D42 -1.74247 0.00005 0.01361 0.00366 0.01520 -1.72727 D43 0.45632 0.00016 -0.06763 -0.00983 -0.07348 0.38284 D44 -1.70018 0.00015 -0.06679 -0.00847 -0.07015 -1.77033 D45 2.50141 0.00018 -0.06087 -0.00794 -0.06582 2.43560 D46 0.00689 0.00005 0.00109 0.00115 0.00186 0.00875 D47 -3.13028 -0.00001 -0.00225 0.00169 0.00016 -3.13013 D48 -3.13956 0.00007 0.00257 0.00054 0.00189 -3.13767 D49 0.00645 0.00001 -0.00077 0.00108 0.00018 0.00663 D50 0.45582 -0.00006 0.04242 0.00687 0.04817 0.50399 D51 1.87890 0.00000 0.04585 0.01334 0.05624 1.93515 Item Value Threshold Converged? Maximum Force 0.000540 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.199339 0.001800 NO RMS Displacement 0.031917 0.001200 NO Predicted change in Energy=-1.176073D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.529124 -0.427787 -0.016772 2 6 0 -0.065615 -0.565950 -0.113960 3 6 0 0.739987 0.681972 -0.056080 4 6 0 0.009795 1.943982 0.151538 5 6 0 -1.332584 1.987830 0.252615 6 6 0 -2.125802 0.766888 0.160771 7 1 0 -2.107699 -1.349559 -0.094402 8 1 0 0.615646 2.848178 0.214524 9 1 0 -1.870173 2.923689 0.400003 10 1 0 -3.207614 0.866043 0.238785 11 6 0 2.076572 0.690378 -0.191615 12 1 0 2.669628 -0.198335 -0.347596 13 6 0 0.488484 -1.782954 -0.243421 14 1 0 -0.089102 -2.695054 -0.290163 15 16 0 -1.135688 0.439663 -3.633066 16 8 0 -1.402066 1.818180 -3.723867 17 8 0 -1.874064 -0.757032 -3.579435 18 1 0 1.552660 -1.954633 -0.308952 19 1 0 2.671229 1.590782 -0.149977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473226 0.000000 3 C 2.526258 1.486491 0.000000 4 C 2.832294 2.525061 1.472737 0.000000 5 C 2.438525 2.874262 2.469030 1.346893 0.000000 6 C 1.347143 2.469070 2.875236 2.438526 1.458879 7 H 1.091072 2.187357 3.498271 3.923223 3.443746 8 H 3.922433 3.496897 2.186580 1.090226 2.130082 9 H 3.394467 3.962092 3.470770 2.134442 1.089292 10 H 2.134627 3.470907 3.962876 3.394303 2.185026 11 C 3.779141 2.484624 1.343465 2.441483 3.674652 12 H 4.218010 2.769707 2.140896 3.451574 4.599704 13 C 2.441022 1.343459 2.484796 3.778252 4.216770 14 H 2.699798 2.136512 3.485182 4.661066 4.875476 15 S 3.739631 3.813190 4.046196 4.230642 4.187374 16 O 4.336250 4.527870 4.396820 4.126493 3.980705 17 O 3.594435 3.913633 4.617146 4.976401 4.744690 18 H 3.451669 2.141326 2.770572 4.218019 4.917622 19 H 4.662116 3.484695 2.136456 2.701646 4.043544 6 7 8 9 10 6 C 0.000000 7 H 2.131851 0.000000 8 H 3.442410 5.013286 0.000000 9 H 2.185032 4.308306 2.493873 0.000000 10 H 1.089145 2.495941 4.306596 2.459400 0.000000 11 C 4.217816 4.656062 2.637300 4.573236 5.304595 12 H 4.917950 4.920596 3.716996 5.560192 6.001560 13 C 3.674174 2.636323 4.655455 5.303748 4.572838 14 H 4.041848 2.433806 5.610597 5.934545 4.763016 15 S 3.934539 4.082678 4.865394 4.793277 4.412019 16 O 4.088939 4.868829 4.543454 4.295065 4.457486 17 O 4.046585 3.542757 5.795716 5.420669 4.357928 18 H 4.599826 3.716231 4.921282 6.001369 5.560255 19 H 4.877178 5.611313 2.437074 4.764814 5.936091 11 12 13 14 15 11 C 0.000000 12 H 1.079749 0.000000 13 C 2.939741 2.698010 0.000000 14 H 4.020076 3.721222 1.080610 0.000000 15 S 4.714346 5.067719 4.366651 4.700722 0.000000 16 O 5.084257 5.660762 5.353115 5.820952 1.406951 17 O 5.401838 5.603754 4.214634 4.214420 1.407179 18 H 2.698951 2.081752 1.079926 1.801099 4.899959 19 H 1.079850 1.799999 4.019353 5.099752 5.286738 16 17 18 19 16 O 0.000000 17 O 2.622091 0.000000 18 H 5.884400 4.885975 0.000000 19 H 5.423664 6.158986 3.721080 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793991 0.161612 1.620419 2 6 0 -1.353423 0.859092 0.449542 3 6 0 -1.740470 0.024125 -0.717797 4 6 0 -1.585380 -1.434086 -0.581703 5 6 0 -1.084269 -2.001340 0.532403 6 6 0 -0.671763 -1.179240 1.664798 7 1 0 -0.484049 0.791604 2.455575 8 1 0 -1.894464 -2.034938 -1.437294 9 1 0 -0.965075 -3.079900 0.627577 10 1 0 -0.263824 -1.693366 2.533991 11 6 0 -2.207273 0.548903 -1.863049 12 1 0 -2.342436 1.607548 -2.026936 13 6 0 -1.500414 2.194355 0.468242 14 1 0 -1.218483 2.809763 1.310563 15 16 0 2.292682 0.254207 -0.488780 16 8 0 2.513239 -1.073956 -0.897253 17 8 0 2.550832 1.045840 0.645605 18 1 0 -1.912936 2.764844 -0.350664 19 1 0 -2.492324 -0.048456 -2.716269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2209238 0.6512105 0.6095071 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 324.1171928884 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 0.007843 0.003592 -0.010587 Ang= 1.56 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) = -0.137565031479E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000304165 0.000513055 0.000165858 2 6 -0.000217594 -0.000522507 0.000096015 3 6 0.000303531 0.000224988 0.000004469 4 6 -0.000346674 0.000355144 -0.000100972 5 6 0.000009896 -0.000392259 0.000021727 6 6 0.000461810 -0.000179173 -0.000236363 7 1 -0.000120932 0.000123932 0.000024408 8 1 -0.000097668 0.000095843 0.000096982 9 1 0.000010904 -0.000063069 0.000030883 10 1 0.000029738 -0.000011866 -0.000008385 11 6 0.000300396 0.000073918 0.000082855 12 1 0.000026447 -0.000027066 -0.000008723 13 6 0.000015053 -0.000244455 -0.000016766 14 1 0.000023068 0.000008114 0.000004663 15 16 -0.000297801 0.000266053 -0.000021882 16 8 0.000106667 -0.000166868 -0.000085089 17 8 0.000050015 -0.000042798 -0.000020592 18 1 0.000025891 -0.000003267 -0.000015975 19 1 0.000021418 -0.000007719 -0.000013112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000522507 RMS 0.000187803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000635469 RMS 0.000135311 Search for a local minimum. Step number 32 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 DE= -7.30D-06 DEPred=-1.18D-05 R= 6.21D-01 TightC=F SS= 1.41D+00 RLast= 2.71D-01 DXNew= 2.4315D+00 8.1246D-01 Trust test= 6.21D-01 RLast= 2.71D-01 DXMaxT set to 1.45D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 0 ITU= 0 -1 0 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00026 0.00060 0.00803 0.01593 0.01639 Eigenvalues --- 0.01852 0.01973 0.02083 0.02181 0.02247 Eigenvalues --- 0.02408 0.02620 0.02971 0.03443 0.04147 Eigenvalues --- 0.04421 0.05036 0.06354 0.08200 0.09637 Eigenvalues --- 0.11244 0.13794 0.14747 0.15958 0.16001 Eigenvalues --- 0.16007 0.16054 0.16092 0.16397 0.19623 Eigenvalues --- 0.23467 0.25000 0.25073 0.33615 0.33711 Eigenvalues --- 0.33730 0.33776 0.36357 0.37135 0.37160 Eigenvalues --- 0.37228 0.38425 0.40301 0.41357 0.42774 Eigenvalues --- 0.45696 0.47405 0.54923 0.64483 0.77649 Eigenvalues --- 0.83583 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-3.70267090D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45211 -0.27655 -0.33766 0.16409 -0.00199 Iteration 1 RMS(Cart)= 0.01171207 RMS(Int)= 0.00039284 Iteration 2 RMS(Cart)= 0.00007065 RMS(Int)= 0.00038316 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00038316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78399 0.00021 0.00076 -0.00018 0.00070 2.78470 R2 2.54573 -0.00055 -0.00106 0.00002 -0.00121 2.54452 R3 2.06183 -0.00004 0.00018 -0.00017 0.00001 2.06184 R4 7.06688 0.00008 0.06454 -0.00147 0.06304 7.12991 R5 2.80906 0.00064 0.00186 0.00024 0.00253 2.81159 R6 2.53877 0.00025 0.00003 0.00006 0.00008 2.53885 R7 2.78307 0.00038 0.00079 0.00021 0.00126 2.78433 R8 2.53878 0.00034 -0.00011 0.00027 0.00016 2.53894 R9 2.54526 -0.00022 -0.00019 -0.00031 -0.00062 2.54464 R10 2.06023 0.00003 0.00029 -0.00017 0.00012 2.06035 R11 7.79794 0.00007 0.08038 0.00136 0.08173 7.87967 R12 2.75688 -0.00032 -0.00063 -0.00031 -0.00124 2.75564 R13 2.05846 -0.00006 -0.00037 0.00015 -0.00022 2.05824 R14 2.05819 -0.00003 -0.00027 0.00020 -0.00007 2.05811 R15 2.04043 0.00004 0.00002 0.00007 0.00009 2.04052 R16 2.04062 0.00000 -0.00015 0.00004 -0.00011 2.04051 R17 2.04206 -0.00002 -0.00018 0.00000 -0.00019 2.04187 R18 2.04076 0.00003 0.00005 0.00003 0.00008 2.04085 R19 2.65875 -0.00021 -0.00061 -0.00042 -0.00115 2.65760 R20 2.65918 0.00001 -0.00023 -0.00023 -0.00046 2.65873 A1 2.13159 0.00009 0.00051 -0.00003 0.00054 2.13214 A2 2.02958 0.00001 0.00065 0.00021 0.00112 2.03070 A3 1.42371 0.00022 0.00116 0.00148 0.00250 1.42622 A4 2.12201 -0.00009 -0.00116 -0.00019 -0.00166 2.12034 A5 1.53913 -0.00016 0.00610 -0.00217 0.00471 1.54384 A6 1.75479 -0.00001 -0.00810 0.00111 -0.00758 1.74720 A7 2.04550 -0.00019 -0.00057 -0.00014 -0.00086 2.04464 A8 2.09559 0.00006 0.00037 0.00009 0.00053 2.09612 A9 2.14209 0.00013 0.00021 0.00005 0.00033 2.14241 A10 2.04449 -0.00018 -0.00049 0.00005 -0.00050 2.04399 A11 2.14182 0.00013 0.00023 -0.00004 0.00022 2.14205 A12 2.09685 0.00005 0.00027 -0.00001 0.00029 2.09714 A13 2.13249 -0.00004 0.00008 -0.00010 -0.00010 2.13239 A14 2.03009 0.00004 0.00067 0.00024 0.00125 2.03134 A15 1.58191 0.00016 -0.00666 0.00148 -0.00456 1.57735 A16 2.12059 0.00000 -0.00072 -0.00014 -0.00113 2.11946 A17 1.29789 -0.00015 0.00624 -0.00154 0.00478 1.30267 A18 1.84385 0.00003 0.00373 0.00043 0.00364 1.84749 A19 2.10589 0.00012 0.00036 0.00005 0.00057 2.10646 A20 2.12939 -0.00004 0.00023 -0.00016 -0.00001 2.12938 A21 2.04789 -0.00008 -0.00059 0.00011 -0.00056 2.04734 A22 2.10558 0.00020 0.00015 0.00016 0.00040 2.10599 A23 2.12953 -0.00011 0.00021 -0.00022 -0.00006 2.12947 A24 2.04807 -0.00009 -0.00036 0.00006 -0.00034 2.04772 A25 2.16020 -0.00001 -0.00037 0.00007 -0.00031 2.15989 A26 2.15219 0.00003 0.00001 0.00016 0.00017 2.15236 A27 1.97078 -0.00002 0.00036 -0.00022 0.00014 1.97092 A28 2.15116 0.00002 -0.00008 0.00014 0.00006 2.15122 A29 2.16070 -0.00001 -0.00045 0.00009 -0.00036 2.16034 A30 1.97132 -0.00001 0.00054 -0.00023 0.00030 1.97162 A31 1.84394 -0.00003 -0.00397 0.00144 -0.00099 1.84296 A32 1.27728 0.00006 -0.01789 0.00051 -0.01834 1.25893 A33 2.39845 -0.00002 0.00623 -0.00068 0.00568 2.40413 A34 1.47513 0.00009 0.00267 -0.00124 0.00269 1.47783 D1 -0.03677 -0.00002 0.00039 0.00075 0.00114 -0.03563 D2 3.10028 0.00000 -0.00032 0.00112 0.00062 3.10090 D3 3.10710 0.00001 -0.00027 0.00104 0.00094 3.10804 D4 -0.03904 0.00002 -0.00098 0.00141 0.00043 -0.03861 D5 1.40280 -0.00008 0.00831 -0.00089 0.00832 1.41112 D6 -1.74334 -0.00007 0.00760 -0.00052 0.00780 -1.73553 D7 0.00986 0.00000 -0.00012 -0.00107 -0.00131 0.00855 D8 -3.13458 0.00005 0.00064 -0.00034 0.00046 -3.13412 D9 -3.13413 -0.00003 0.00058 -0.00138 -0.00110 -3.13523 D10 0.00462 0.00003 0.00133 -0.00065 0.00067 0.00529 D11 -1.36668 -0.00015 -0.00528 -0.00144 -0.00725 -1.37393 D12 1.77207 -0.00009 -0.00453 -0.00071 -0.00548 1.76659 D13 -1.90811 -0.00009 0.00731 -0.00023 0.00778 -1.90033 D14 2.00881 -0.00008 0.00223 0.00065 0.00313 2.01194 D15 0.23625 0.00000 0.00678 -0.00002 0.00710 0.24335 D16 -2.13001 0.00001 0.00170 0.00085 0.00245 -2.12757 D17 2.36221 -0.00013 0.00581 -0.00056 0.00573 2.36794 D18 -0.00405 -0.00012 0.00073 0.00031 0.00108 -0.00297 D19 0.04462 -0.00001 -0.00160 -0.00017 -0.00165 0.04297 D20 -3.09044 -0.00002 -0.00339 -0.00087 -0.00440 -3.09484 D21 -3.09230 -0.00002 -0.00086 -0.00055 -0.00112 -3.09342 D22 0.05583 -0.00003 -0.00266 -0.00126 -0.00387 0.05196 D23 0.00902 -0.00001 0.00060 -0.00065 0.00004 0.00906 D24 -3.12961 -0.00002 0.00011 -0.00088 -0.00068 -3.13029 D25 -3.13738 0.00000 -0.00016 -0.00025 -0.00050 -3.13788 D26 0.00717 -0.00001 -0.00065 -0.00048 -0.00122 0.00595 D27 -0.02885 0.00004 0.00271 -0.00006 0.00254 -0.02631 D28 3.11811 -0.00003 -0.00132 -0.00051 -0.00213 3.11598 D29 -1.28290 0.00010 -0.00033 0.00079 -0.00019 -1.28309 D30 3.10638 0.00005 0.00446 0.00063 0.00522 3.11160 D31 -0.02984 -0.00002 0.00043 0.00018 0.00055 -0.02929 D32 1.85234 0.00011 0.00141 0.00148 0.00248 1.85482 D33 -0.00482 0.00001 0.00099 0.00024 0.00136 -0.00347 D34 -3.14023 0.00000 0.00084 -0.00036 0.00060 -3.13963 D35 -3.13969 0.00000 -0.00086 -0.00049 -0.00147 -3.14116 D36 0.00809 -0.00001 -0.00101 -0.00109 -0.00223 0.00586 D37 0.00169 -0.00005 -0.00252 -0.00024 -0.00277 -0.00108 D38 -3.13485 -0.00007 -0.00216 -0.00055 -0.00292 -3.13776 D39 3.13763 0.00002 0.00173 0.00023 0.00214 3.13977 D40 0.00110 0.00000 0.00208 -0.00008 0.00199 0.00309 D41 1.40926 0.00006 -0.00647 0.00059 -0.00513 1.40413 D42 -1.72727 0.00005 -0.00611 0.00027 -0.00528 -1.73255 D43 0.38284 0.00016 0.00880 -0.00014 0.00784 0.39068 D44 -1.77033 0.00023 0.00816 0.00018 0.00728 -1.76305 D45 2.43560 0.00026 0.00827 0.00065 0.00825 2.44385 D46 0.00875 0.00004 0.00120 0.00082 0.00215 0.01090 D47 -3.13013 -0.00001 0.00048 0.00012 0.00046 -3.12967 D48 -3.13767 0.00005 0.00086 0.00112 0.00229 -3.13538 D49 0.00663 0.00000 0.00014 0.00042 0.00060 0.00724 D50 0.50399 -0.00006 -0.01002 0.00010 -0.00921 0.49478 D51 1.93515 -0.00001 -0.03985 0.00230 -0.03689 1.89825 Item Value Threshold Converged? Maximum Force 0.000635 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.072373 0.001800 NO RMS Displacement 0.011711 0.001200 NO Predicted change in Energy=-7.643971D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.527987 -0.425788 -0.014181 2 6 0 -0.064345 -0.565221 -0.113177 3 6 0 0.742269 0.683487 -0.052056 4 6 0 0.011324 1.945422 0.158083 5 6 0 -1.330596 1.988214 0.261301 6 6 0 -2.123689 0.768227 0.166189 7 1 0 -2.108587 -1.346189 -0.093040 8 1 0 0.615984 2.850158 0.225702 9 1 0 -1.868346 2.923134 0.413134 10 1 0 -3.205325 0.867582 0.245858 11 6 0 2.079321 0.691797 -0.183770 12 1 0 2.672324 -0.196983 -0.339920 13 6 0 0.489062 -1.782193 -0.246294 14 1 0 -0.088905 -2.693839 -0.294885 15 16 0 -1.146206 0.431409 -3.668616 16 8 0 -1.403000 1.810938 -3.762165 17 8 0 -1.886159 -0.761955 -3.580139 18 1 0 1.553170 -1.953788 -0.313837 19 1 0 2.674159 1.591870 -0.139257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473598 0.000000 3 C 2.527051 1.487828 0.000000 4 C 2.832277 2.526388 1.473404 0.000000 5 C 2.437676 2.874658 2.469266 1.346563 0.000000 6 C 1.346501 2.469216 2.875504 2.438059 1.458222 7 H 1.091079 2.188434 3.499806 3.923237 3.442249 8 H 3.922497 3.498929 2.188050 1.090291 2.129175 9 H 3.393188 3.962328 3.470984 2.134040 1.089175 10 H 2.133984 3.470963 3.963097 3.393563 2.184185 11 C 3.780269 2.486037 1.343550 2.442346 3.675094 12 H 4.219131 2.770626 2.140842 3.452366 4.599991 13 C 2.441762 1.343503 2.486246 3.779798 4.217201 14 H 2.700705 2.136501 3.486566 4.662399 4.875732 15 S 3.772988 3.847706 4.087712 4.275013 4.231063 16 O 4.366457 4.555572 4.431504 4.169740 4.028020 17 O 3.599632 3.921420 4.630907 4.990454 4.756968 18 H 3.452261 2.141200 2.771518 4.219460 4.917954 19 H 4.663114 3.486134 2.136578 2.702611 4.044206 6 7 8 9 10 6 C 0.000000 7 H 2.130301 0.000000 8 H 3.441480 5.013404 0.000000 9 H 2.183988 4.305932 2.492459 0.000000 10 H 1.089108 2.493686 4.305045 2.457801 0.000000 11 C 4.218246 4.658347 2.639611 4.573755 5.304994 12 H 4.918283 4.923285 3.719346 5.560566 6.001932 13 C 3.674405 2.638440 4.658065 5.303991 4.572966 14 H 4.042132 2.436394 5.612823 5.934482 4.763212 15 S 3.971731 4.107405 4.911352 4.836410 4.444471 16 O 4.127784 4.891603 4.589047 4.345877 4.494724 17 O 4.053745 3.542691 5.813132 5.433823 4.362779 18 H 4.599900 3.718386 4.924157 6.001635 5.560275 19 H 4.877605 5.613287 2.439789 4.765685 5.936433 11 12 13 14 15 11 C 0.000000 12 H 1.079799 0.000000 13 C 2.941677 2.699683 0.000000 14 H 4.021950 3.722996 1.080511 0.000000 15 S 4.755626 5.104533 4.391631 4.718805 0.000000 16 O 5.117024 5.687861 5.371390 5.834543 1.406341 17 O 5.419755 5.621207 4.218659 4.213691 1.406939 18 H 2.700532 2.083158 1.079969 1.801235 4.922433 19 H 1.079789 1.800074 4.021245 5.101573 5.329000 16 17 18 19 16 O 0.000000 17 O 2.624187 0.000000 18 H 5.899412 4.890622 0.000000 19 H 5.458633 6.178727 3.722739 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807107 0.156733 1.618670 2 6 0 -1.358543 0.862300 0.448378 3 6 0 -1.750673 0.032003 -0.722294 4 6 0 -1.605616 -1.428142 -0.588670 5 6 0 -1.112261 -2.000743 0.525764 6 6 0 -0.695109 -1.184471 1.659826 7 1 0 -0.493744 0.780749 2.457038 8 1 0 -1.919556 -2.026590 -1.444260 9 1 0 -1.002978 -3.080300 0.620185 10 1 0 -0.293497 -1.703848 2.528797 11 6 0 -2.215658 0.562255 -1.865863 12 1 0 -2.344621 1.622173 -2.026821 13 6 0 -1.494866 2.198695 0.469942 14 1 0 -1.209778 2.809834 1.314181 15 16 0 2.324178 0.251596 -0.484066 16 8 0 2.536899 -1.073179 -0.905392 17 8 0 2.553290 1.027889 0.666739 18 1 0 -1.900600 2.774161 -0.348930 19 1 0 -2.504580 -0.031177 -2.720443 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199757 0.6425704 0.6024360 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 323.6267707999 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002119 0.001642 0.001998 Ang= -0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.137663196496E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207992 -0.000248983 0.000003691 2 6 -0.000021950 0.000132986 0.000124452 3 6 -0.000128738 -0.000045762 0.000084682 4 6 0.000278954 -0.000047198 0.000089641 5 6 -0.000126486 0.000005979 -0.000054241 6 6 -0.000046762 0.000122518 -0.000043271 7 1 0.000037845 -0.000012223 -0.000027454 8 1 0.000021899 -0.000041785 -0.000059392 9 1 -0.000008005 0.000061645 0.000019424 10 1 -0.000057469 -0.000019405 -0.000050486 11 6 -0.000037140 -0.000011619 0.000014028 12 1 0.000011665 0.000001264 0.000002819 13 6 0.000000456 0.000076783 -0.000052622 14 1 0.000004100 -0.000008333 0.000008229 15 16 -0.000114330 -0.000118957 0.000107776 16 8 -0.000044071 0.000054903 -0.000115766 17 8 0.000018862 0.000108893 -0.000053917 18 1 -0.000006342 -0.000012872 0.000004442 19 1 0.000009521 0.000002165 -0.000002034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278954 RMS 0.000083009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169384 RMS 0.000053676 Search for a local minimum. Step number 33 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 DE= -9.82D-06 DEPred=-7.64D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 2.4315D+00 3.4712D-01 Trust test= 1.28D+00 RLast= 1.16D-01 DXMaxT set to 1.45D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 ITU= 0 0 -1 0 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00025 0.00056 0.00805 0.01573 0.01637 Eigenvalues --- 0.01762 0.01971 0.02057 0.02187 0.02228 Eigenvalues --- 0.02407 0.02643 0.03004 0.03106 0.04144 Eigenvalues --- 0.04425 0.05085 0.06360 0.08149 0.09623 Eigenvalues --- 0.11201 0.13814 0.14255 0.15997 0.16003 Eigenvalues --- 0.16018 0.16067 0.16243 0.16615 0.19638 Eigenvalues --- 0.23428 0.24999 0.25077 0.33685 0.33720 Eigenvalues --- 0.33753 0.33789 0.36448 0.37158 0.37196 Eigenvalues --- 0.37228 0.39444 0.41313 0.42093 0.42755 Eigenvalues --- 0.45760 0.47700 0.54974 0.65284 0.77661 Eigenvalues --- 0.84836 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-7.23557599D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84252 0.37958 -0.09018 -0.12834 -0.00357 Iteration 1 RMS(Cart)= 0.00596716 RMS(Int)= 0.00006915 Iteration 2 RMS(Cart)= 0.00004756 RMS(Int)= 0.00005331 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78470 -0.00010 0.00008 -0.00015 -0.00007 2.78462 R2 2.54452 0.00017 -0.00005 0.00004 0.00000 2.54452 R3 2.06184 -0.00001 0.00009 -0.00005 0.00003 2.06187 R4 7.12991 -0.00002 0.00803 0.00284 0.01086 7.14077 R5 2.81159 -0.00013 0.00007 -0.00002 0.00001 2.81159 R6 2.53885 -0.00005 -0.00002 -0.00003 -0.00005 2.53880 R7 2.78433 -0.00010 -0.00002 -0.00007 -0.00014 2.78419 R8 2.53894 -0.00002 -0.00009 0.00009 0.00000 2.53894 R9 2.54464 0.00015 0.00005 0.00016 0.00025 2.54489 R10 2.06035 -0.00003 0.00008 -0.00007 0.00001 2.06036 R11 7.87967 0.00010 0.01695 0.00698 0.02393 7.90360 R12 2.75564 0.00006 0.00013 -0.00008 0.00010 2.75574 R13 2.05824 0.00006 -0.00009 0.00012 0.00004 2.05828 R14 2.05811 0.00005 -0.00011 0.00013 0.00002 2.05813 R15 2.04052 0.00000 -0.00001 0.00004 0.00003 2.04055 R16 2.04051 0.00001 -0.00006 0.00002 -0.00004 2.04047 R17 2.04187 0.00000 0.00000 0.00001 0.00000 2.04188 R18 2.04085 0.00000 0.00002 0.00001 0.00003 2.04088 R19 2.65760 0.00003 0.00002 0.00010 0.00014 2.65774 R20 2.65873 -0.00011 0.00000 -0.00006 -0.00005 2.65868 A1 2.13214 -0.00003 0.00010 -0.00007 0.00001 2.13215 A2 2.03070 0.00001 -0.00009 0.00011 -0.00002 2.03068 A3 1.42622 0.00014 -0.00061 0.00164 0.00107 1.42729 A4 2.12034 0.00002 0.00000 -0.00004 0.00001 2.12035 A5 1.54384 -0.00014 -0.00224 -0.00154 -0.00391 1.53994 A6 1.74720 -0.00001 0.00287 -0.00005 0.00288 1.75009 A7 2.04464 0.00005 -0.00004 0.00007 0.00007 2.04470 A8 2.09612 0.00000 0.00004 0.00003 0.00005 2.09618 A9 2.14241 -0.00005 0.00000 -0.00010 -0.00012 2.14230 A10 2.04399 0.00006 -0.00006 0.00006 0.00000 2.04399 A11 2.14205 -0.00004 0.00000 -0.00002 -0.00002 2.14203 A12 2.09714 -0.00003 0.00005 -0.00004 0.00002 2.09716 A13 2.13239 -0.00001 0.00011 -0.00011 0.00000 2.13238 A14 2.03134 -0.00002 -0.00010 -0.00005 -0.00019 2.03115 A15 1.57735 0.00012 0.00335 0.00164 0.00489 1.58224 A16 2.11946 0.00003 0.00001 0.00016 0.00019 2.11966 A17 1.30267 -0.00013 -0.00351 -0.00120 -0.00469 1.29798 A18 1.84749 -0.00001 0.00110 -0.00022 0.00092 1.84841 A19 2.10646 -0.00006 -0.00006 0.00001 -0.00005 2.10641 A20 2.12938 0.00000 0.00019 -0.00012 0.00006 2.12944 A21 2.04734 0.00005 -0.00012 0.00011 -0.00002 2.04732 A22 2.10599 -0.00002 -0.00005 0.00005 -0.00003 2.10596 A23 2.12947 -0.00002 0.00018 -0.00022 -0.00002 2.12945 A24 2.04772 0.00004 -0.00013 0.00017 0.00005 2.04778 A25 2.15989 0.00001 -0.00008 0.00003 -0.00005 2.15984 A26 2.15236 0.00000 0.00001 0.00007 0.00008 2.15245 A27 1.97092 -0.00001 0.00007 -0.00010 -0.00003 1.97089 A28 2.15122 0.00000 -0.00005 0.00005 -0.00001 2.15121 A29 2.16034 0.00001 -0.00008 0.00007 -0.00001 2.16033 A30 1.97162 -0.00001 0.00013 -0.00011 0.00002 1.97164 A31 1.84296 0.00006 0.00239 0.00151 0.00387 1.84683 A32 1.25893 0.00001 -0.00476 -0.00073 -0.00528 1.25365 A33 2.40413 0.00003 0.00080 -0.00020 0.00038 2.40451 A34 1.47783 -0.00004 -0.00913 -0.00156 -0.01078 1.46705 D1 -0.03563 0.00001 -0.00001 0.00030 0.00030 -0.03534 D2 3.10090 0.00003 -0.00016 0.00053 0.00039 3.10129 D3 3.10804 -0.00001 -0.00021 0.00026 0.00003 3.10807 D4 -0.03861 0.00001 -0.00036 0.00048 0.00013 -0.03849 D5 1.41112 -0.00007 -0.00313 -0.00046 -0.00371 1.40741 D6 -1.73553 -0.00004 -0.00328 -0.00024 -0.00362 -1.73915 D7 0.00855 -0.00001 -0.00031 -0.00021 -0.00050 0.00805 D8 -3.13412 -0.00001 0.00011 -0.00047 -0.00037 -3.13449 D9 -3.13523 0.00002 -0.00010 -0.00016 -0.00023 -3.13545 D10 0.00529 0.00002 0.00032 -0.00042 -0.00010 0.00519 D11 -1.37393 -0.00008 0.00188 -0.00117 0.00075 -1.37318 D12 1.76659 -0.00008 0.00230 -0.00144 0.00088 1.76747 D13 -1.90033 0.00009 -0.01620 -0.00018 -0.01642 -1.91675 D14 2.01194 0.00006 -0.01603 0.00035 -0.01577 1.99617 D15 0.24335 0.00007 -0.01561 -0.00016 -0.01580 0.22755 D16 -2.12757 0.00004 -0.01544 0.00036 -0.01514 -2.14271 D17 2.36794 0.00005 -0.01580 -0.00050 -0.01632 2.35162 D18 -0.00297 0.00003 -0.01563 0.00002 -0.01567 -0.01864 D19 0.04297 -0.00001 0.00036 -0.00051 -0.00017 0.04280 D20 -3.09484 0.00001 0.00034 -0.00064 -0.00030 -3.09513 D21 -3.09342 -0.00003 0.00051 -0.00074 -0.00027 -3.09368 D22 0.05196 -0.00001 0.00049 -0.00087 -0.00039 0.05157 D23 0.00906 -0.00002 0.00062 -0.00032 0.00029 0.00935 D24 -3.13029 -0.00001 0.00022 -0.00033 -0.00012 -3.13041 D25 -3.13788 0.00001 0.00046 -0.00009 0.00039 -3.13750 D26 0.00595 0.00002 0.00006 -0.00010 -0.00003 0.00592 D27 -0.02631 0.00001 -0.00041 0.00068 0.00029 -0.02602 D28 3.11598 0.00002 -0.00135 0.00043 -0.00089 3.11510 D29 -1.28309 0.00007 0.00161 0.00102 0.00269 -1.28041 D30 3.11160 -0.00001 -0.00039 0.00081 0.00042 3.11201 D31 -0.02929 0.00000 -0.00133 0.00056 -0.00076 -0.03006 D32 1.85482 0.00006 0.00163 0.00115 0.00281 1.85762 D33 -0.00347 -0.00001 0.00013 -0.00023 -0.00011 -0.00358 D34 -3.13963 -0.00001 0.00033 -0.00017 0.00015 -3.13949 D35 -3.14116 0.00001 0.00011 -0.00036 -0.00024 -3.14140 D36 0.00586 0.00001 0.00031 -0.00030 0.00002 0.00588 D37 -0.00108 -0.00001 0.00010 -0.00060 -0.00050 -0.00158 D38 -3.13776 -0.00002 0.00013 -0.00070 -0.00055 -3.13831 D39 3.13977 -0.00002 0.00109 -0.00033 0.00074 3.14052 D40 0.00309 -0.00003 0.00112 -0.00043 0.00069 0.00379 D41 1.40413 0.00007 0.00181 0.00065 0.00238 1.40651 D42 -1.73255 0.00006 0.00184 0.00055 0.00233 -1.73022 D43 0.39068 -0.00007 -0.01291 -0.00031 -0.01314 0.37754 D44 -1.76305 -0.00004 -0.01257 0.00013 -0.01235 -1.77540 D45 2.44385 -0.00005 -0.01180 0.00013 -0.01160 2.43225 D46 0.01090 0.00000 0.00027 0.00035 0.00060 0.01150 D47 -3.12967 0.00000 -0.00013 0.00060 0.00048 -3.12919 D48 -3.13538 0.00001 0.00024 0.00045 0.00065 -3.13473 D49 0.00724 0.00001 -0.00016 0.00070 0.00053 0.00777 D50 0.49478 -0.00001 0.00773 -0.00013 0.00740 0.50218 D51 1.89825 0.00008 0.00347 0.00038 0.00370 1.90196 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.040800 0.001800 NO RMS Displacement 0.005978 0.001200 NO Predicted change in Energy=-1.411553D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.527883 -0.426382 -0.013021 2 6 0 -0.064304 -0.566298 -0.111699 3 6 0 0.742709 0.682220 -0.051880 4 6 0 0.012164 1.944587 0.156546 5 6 0 -1.329875 1.987908 0.259719 6 6 0 -2.123332 0.768017 0.165628 7 1 0 -2.108699 -1.346751 -0.090896 8 1 0 0.617345 2.848988 0.224057 9 1 0 -1.867389 2.923108 0.410794 10 1 0 -3.204986 0.867740 0.244724 11 6 0 2.079809 0.689889 -0.183132 12 1 0 2.672526 -0.199353 -0.337840 13 6 0 0.488851 -1.783495 -0.243511 14 1 0 -0.089323 -2.695044 -0.291508 15 16 0 -1.147392 0.441871 -3.670917 16 8 0 -1.424590 1.817185 -3.769268 17 8 0 -1.869132 -0.762272 -3.578565 18 1 0 1.552946 -1.955363 -0.310860 19 1 0 2.675025 1.589727 -0.139439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473559 0.000000 3 C 2.527072 1.487832 0.000000 4 C 2.832312 2.526330 1.473332 0.000000 5 C 2.437702 2.874646 2.469316 1.346696 0.000000 6 C 1.346501 2.469191 2.875563 2.438185 1.458273 7 H 1.091097 2.188400 3.499825 3.923289 3.442303 8 H 3.922532 3.498793 2.187862 1.090294 2.129412 9 H 3.393223 3.962330 3.471060 2.134213 1.089194 10 H 2.133978 3.470934 3.963166 3.393734 2.184271 11 C 3.780270 2.486026 1.343548 2.442294 3.675175 12 H 4.219062 2.770564 2.140826 3.452307 4.600044 13 C 2.441741 1.343475 2.486145 3.779666 4.217166 14 H 2.700711 2.136474 3.486490 4.662320 4.875742 15 S 3.778735 3.854545 4.089948 4.272259 4.227698 16 O 4.376489 4.572655 4.450202 4.182404 4.033714 17 O 3.597552 3.913436 4.620150 4.981708 4.752548 18 H 3.452245 2.141183 2.771353 4.219252 4.917886 19 H 4.663166 3.486135 2.136605 2.702658 4.044391 6 7 8 9 10 6 C 0.000000 7 H 2.130320 0.000000 8 H 3.441680 5.013456 0.000000 9 H 2.184039 4.305998 2.492843 0.000000 10 H 1.089117 2.493684 4.305343 2.457901 0.000000 11 C 4.218309 4.658327 2.639377 4.573881 5.305068 12 H 4.918286 4.923171 3.719123 5.560669 6.001934 13 C 3.674386 2.638428 4.657792 5.303969 4.572948 14 H 4.042148 2.436395 5.612617 5.934507 4.763227 15 S 3.972141 4.115803 4.907069 4.830662 4.443794 16 O 4.131875 4.899890 4.602256 4.346499 4.492592 17 O 4.052824 3.544411 5.803766 5.431115 4.365660 18 H 4.599876 3.718392 4.923745 6.001579 5.560261 19 H 4.877756 5.613313 2.439655 4.765940 5.936613 11 12 13 14 15 11 C 0.000000 12 H 1.079815 0.000000 13 C 2.941500 2.699415 0.000000 14 H 4.021772 3.722691 1.080514 0.000000 15 S 4.758254 5.110024 4.401892 4.730766 0.000000 16 O 5.139258 5.712047 5.390465 5.851321 1.406414 17 O 5.406651 5.607659 4.210175 4.208096 1.406911 18 H 2.700233 2.082728 1.079987 1.801264 4.932396 19 H 1.079768 1.800049 4.021047 5.101373 5.329144 16 17 18 19 16 O 0.000000 17 O 2.624420 0.000000 18 H 5.921015 4.879752 0.000000 19 H 5.480350 6.165132 3.722380 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812880 0.155848 1.618365 2 6 0 -1.365673 0.858457 0.446982 3 6 0 -1.750612 0.026214 -0.724699 4 6 0 -1.597509 -1.433040 -0.591111 5 6 0 -1.103484 -2.003158 0.524459 6 6 0 -0.693151 -1.184688 1.659490 7 1 0 -0.504886 0.781523 2.457509 8 1 0 -1.907094 -2.032947 -1.447271 9 1 0 -0.988677 -3.082140 0.619120 10 1 0 -0.290222 -1.701871 2.529171 11 6 0 -2.216355 0.554091 -1.869055 12 1 0 -2.351219 1.613309 -2.029896 13 6 0 -1.509447 2.194047 0.468304 14 1 0 -1.229330 2.806737 1.313085 15 16 0 2.325823 0.254583 -0.483452 16 8 0 2.558798 -1.072395 -0.887001 17 8 0 2.537412 1.048496 0.658620 18 1 0 -1.916504 2.767306 -0.351483 19 1 0 -2.500243 -0.040681 -2.724364 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200563 0.6420872 0.6012822 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 323.5749605879 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000962 0.000934 -0.002078 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.137682194527E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000183574 -0.000243891 -0.000005644 2 6 0.000001760 0.000160461 0.000122872 3 6 -0.000130396 -0.000077947 0.000067726 4 6 0.000119679 -0.000016820 0.000179688 5 6 0.000004057 -0.000024877 -0.000094568 6 6 -0.000029791 0.000163275 -0.000036796 7 1 0.000041608 -0.000007576 -0.000030932 8 1 -0.000012751 -0.000030069 -0.000084900 9 1 0.000006205 0.000049446 0.000013327 10 1 -0.000043510 -0.000012867 -0.000043521 11 6 -0.000020978 -0.000017996 0.000021304 12 1 0.000008383 0.000005878 -0.000001742 13 6 0.000012509 0.000039436 -0.000058958 14 1 0.000002798 -0.000013437 0.000011606 15 16 -0.000107334 -0.000053951 0.000106354 16 8 -0.000038114 -0.000035561 -0.000099959 17 8 0.000004422 0.000125553 -0.000064024 18 1 -0.000010661 -0.000014893 0.000003586 19 1 0.000008540 0.000005837 -0.000005420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243891 RMS 0.000076134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171347 RMS 0.000049160 Search for a local minimum. Step number 34 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 34 DE= -1.90D-06 DEPred=-1.41D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 5.49D-02 DXNew= 2.4315D+00 1.6484D-01 Trust test= 1.35D+00 RLast= 5.49D-02 DXMaxT set to 1.45D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 ITU= 0 0 0 -1 0 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00022 0.00055 0.00798 0.01404 0.01630 Eigenvalues --- 0.01661 0.01971 0.02024 0.02179 0.02197 Eigenvalues --- 0.02388 0.02577 0.02693 0.03051 0.04147 Eigenvalues --- 0.04391 0.04654 0.06363 0.08162 0.09611 Eigenvalues --- 0.10990 0.13463 0.13867 0.15992 0.16002 Eigenvalues --- 0.16051 0.16064 0.16125 0.16398 0.19638 Eigenvalues --- 0.23434 0.25008 0.25118 0.33666 0.33729 Eigenvalues --- 0.33754 0.33772 0.36437 0.37158 0.37204 Eigenvalues --- 0.37228 0.39325 0.41371 0.41765 0.42921 Eigenvalues --- 0.47213 0.47779 0.56357 0.64738 0.77652 Eigenvalues --- 0.84320 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-8.69977210D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.39926 -1.96492 -0.63375 0.01712 0.18230 Iteration 1 RMS(Cart)= 0.01243439 RMS(Int)= 0.00013342 Iteration 2 RMS(Cart)= 0.00014897 RMS(Int)= 0.00003822 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78462 -0.00009 -0.00015 -0.00003 -0.00019 2.78444 R2 2.54452 0.00017 -0.00013 0.00026 0.00013 2.54465 R3 2.06187 -0.00001 0.00000 0.00000 0.00000 2.06188 R4 7.14077 -0.00001 0.02550 0.00379 0.02932 7.17009 R5 2.81159 -0.00013 0.00040 -0.00020 0.00018 2.81178 R6 2.53880 0.00000 -0.00010 0.00009 -0.00001 2.53879 R7 2.78419 -0.00005 -0.00006 -0.00001 -0.00009 2.78411 R8 2.53894 -0.00001 0.00012 -0.00011 0.00001 2.53895 R9 2.54489 -0.00002 0.00039 -0.00040 -0.00001 2.54488 R10 2.06036 -0.00004 -0.00005 -0.00008 -0.00012 2.06023 R11 7.90360 0.00009 0.05248 0.01085 0.06331 7.96691 R12 2.75574 0.00001 -0.00013 -0.00008 -0.00021 2.75553 R13 2.05828 0.00004 0.00013 -0.00004 0.00009 2.05837 R14 2.05813 0.00004 0.00015 -0.00003 0.00013 2.05826 R15 2.04055 0.00000 0.00011 -0.00001 0.00010 2.04065 R16 2.04047 0.00001 -0.00006 0.00000 -0.00006 2.04040 R17 2.04188 0.00001 -0.00001 0.00002 0.00001 2.04188 R18 2.04088 -0.00001 0.00008 -0.00002 0.00007 2.04095 R19 2.65774 -0.00006 0.00013 -0.00009 0.00005 2.65779 R20 2.65868 -0.00011 -0.00020 0.00012 -0.00008 2.65860 A1 2.13215 -0.00004 0.00003 -0.00010 -0.00005 2.13210 A2 2.03068 0.00001 0.00024 -0.00005 0.00016 2.03084 A3 1.42729 0.00015 0.00374 0.00271 0.00648 1.43377 A4 2.12035 0.00002 -0.00027 0.00015 -0.00011 2.12024 A5 1.53994 -0.00015 -0.00778 -0.00263 -0.01044 1.52950 A6 1.75009 -0.00002 0.00415 -0.00007 0.00408 1.75417 A7 2.04470 0.00002 0.00001 -0.00001 0.00000 2.04470 A8 2.09618 -0.00001 0.00020 -0.00004 0.00017 2.09635 A9 2.14230 -0.00001 -0.00022 0.00005 -0.00017 2.14213 A10 2.04399 0.00006 -0.00002 0.00006 0.00004 2.04403 A11 2.14203 -0.00003 -0.00002 -0.00001 -0.00002 2.14201 A12 2.09716 -0.00003 0.00004 -0.00006 -0.00002 2.09715 A13 2.13238 0.00000 -0.00011 0.00007 -0.00002 2.13236 A14 2.03115 -0.00001 -0.00017 0.00004 -0.00015 2.03099 A15 1.58224 0.00011 0.00934 0.00243 0.01171 1.59395 A16 2.11966 0.00000 0.00027 -0.00010 0.00017 2.11983 A17 1.29798 -0.00013 -0.00843 -0.00229 -0.01070 1.28728 A18 1.84841 -0.00002 0.00179 -0.00070 0.00111 1.84953 A19 2.10641 -0.00003 0.00001 0.00001 0.00000 2.10642 A20 2.12944 -0.00002 0.00000 -0.00016 -0.00015 2.12929 A21 2.04732 0.00005 -0.00002 0.00015 0.00014 2.04746 A22 2.10596 -0.00001 0.00009 0.00000 0.00008 2.10604 A23 2.12945 -0.00002 -0.00025 -0.00002 -0.00026 2.12919 A24 2.04778 0.00003 0.00015 0.00001 0.00017 2.04795 A25 2.15984 0.00001 -0.00009 0.00004 -0.00006 2.15979 A26 2.15245 0.00000 0.00025 -0.00002 0.00023 2.15268 A27 1.97089 -0.00001 -0.00016 -0.00002 -0.00018 1.97071 A28 2.15121 0.00000 0.00007 0.00000 0.00007 2.15129 A29 2.16033 0.00002 0.00000 0.00006 0.00006 2.16039 A30 1.97164 -0.00002 -0.00007 -0.00007 -0.00013 1.97151 A31 1.84683 0.00005 0.00797 0.00254 0.01039 1.85722 A32 1.25365 0.00003 -0.01065 -0.00084 -0.01155 1.24210 A33 2.40451 0.00000 0.00070 0.00017 0.00112 2.40563 A34 1.46705 -0.00002 -0.01899 -0.00220 -0.02123 1.44582 D1 -0.03534 0.00001 0.00091 0.00089 0.00180 -0.03354 D2 3.10129 0.00003 0.00121 0.00104 0.00225 3.10354 D3 3.10807 -0.00001 0.00041 0.00075 0.00116 3.10923 D4 -0.03849 0.00001 0.00070 0.00090 0.00161 -0.03688 D5 1.40741 -0.00006 -0.00601 -0.00047 -0.00651 1.40090 D6 -1.73915 -0.00004 -0.00571 -0.00033 -0.00606 -1.74521 D7 0.00805 0.00000 -0.00125 -0.00040 -0.00164 0.00641 D8 -3.13449 0.00000 -0.00094 -0.00055 -0.00149 -3.13598 D9 -3.13545 0.00002 -0.00072 -0.00025 -0.00097 -3.13642 D10 0.00519 0.00002 -0.00041 -0.00040 -0.00081 0.00438 D11 -1.37318 -0.00009 -0.00067 -0.00195 -0.00262 -1.37580 D12 1.76747 -0.00009 -0.00036 -0.00210 -0.00246 1.76501 D13 -1.91675 0.00007 -0.02633 0.00052 -0.02589 -1.94264 D14 1.99617 0.00007 -0.02530 0.00085 -0.02435 1.97182 D15 0.22755 0.00004 -0.02529 0.00057 -0.02481 0.20274 D16 -2.14271 0.00005 -0.02426 0.00090 -0.02328 -2.16599 D17 2.35162 0.00004 -0.02676 0.00021 -0.02665 2.32496 D18 -0.01864 0.00004 -0.02572 0.00054 -0.02512 -0.04376 D19 0.04280 0.00000 -0.00095 -0.00089 -0.00184 0.04095 D20 -3.09513 0.00002 -0.00180 -0.00091 -0.00270 -3.09784 D21 -3.09368 -0.00003 -0.00126 -0.00104 -0.00231 -3.09599 D22 0.05157 -0.00001 -0.00210 -0.00107 -0.00317 0.04840 D23 0.00935 -0.00002 0.00014 -0.00023 -0.00010 0.00925 D24 -3.13041 -0.00001 -0.00068 -0.00011 -0.00080 -3.13121 D25 -3.13750 0.00000 0.00045 -0.00008 0.00038 -3.13712 D26 0.00592 0.00002 -0.00037 0.00004 -0.00032 0.00560 D27 -0.02602 0.00000 0.00149 0.00046 0.00195 -0.02406 D28 3.11510 0.00004 -0.00149 0.00112 -0.00035 3.11475 D29 -1.28041 0.00008 0.00541 0.00161 0.00707 -1.27334 D30 3.11201 -0.00002 0.00231 0.00049 0.00279 3.11480 D31 -0.03006 0.00002 -0.00066 0.00115 0.00049 -0.02957 D32 1.85762 0.00006 0.00624 0.00164 0.00791 1.86553 D33 -0.00358 -0.00001 -0.00014 0.00031 0.00017 -0.00341 D34 -3.13949 -0.00001 0.00018 0.00008 0.00026 -3.13923 D35 -3.14140 0.00001 -0.00101 0.00029 -0.00072 3.14106 D36 0.00588 0.00001 -0.00069 0.00006 -0.00063 0.00525 D37 -0.00158 0.00001 -0.00185 0.00004 -0.00180 -0.00338 D38 -3.13831 -0.00001 -0.00206 -0.00006 -0.00211 -3.14042 D39 3.14052 -0.00003 0.00127 -0.00065 0.00062 3.14113 D40 0.00379 -0.00004 0.00106 -0.00075 0.00031 0.00410 D41 1.40651 0.00006 0.00403 0.00147 0.00546 1.41197 D42 -1.73022 0.00005 0.00382 0.00137 0.00516 -1.72506 D43 0.37754 -0.00005 -0.02095 0.00038 -0.02056 0.35698 D44 -1.77540 -0.00004 -0.01923 0.00072 -0.01845 -1.79385 D45 2.43225 -0.00003 -0.01778 0.00110 -0.01664 2.41561 D46 0.01150 -0.00001 0.00173 -0.00009 0.00163 0.01313 D47 -3.12919 -0.00001 0.00143 0.00005 0.00148 -3.12770 D48 -3.13473 0.00001 0.00193 0.00000 0.00192 -3.13281 D49 0.00777 0.00001 0.00164 0.00014 0.00177 0.00954 D50 0.50218 -0.00002 0.01102 -0.00066 0.01039 0.51257 D51 1.90196 0.00008 0.00349 0.00083 0.00437 1.90633 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.086240 0.001800 NO RMS Displacement 0.012490 0.001200 NO Predicted change in Energy=-2.910457D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525661 -0.428325 -0.011290 2 6 0 -0.062106 -0.568972 -0.107791 3 6 0 0.745353 0.679435 -0.049315 4 6 0 0.014865 1.942720 0.153338 5 6 0 -1.327280 1.986699 0.254772 6 6 0 -2.120971 0.766972 0.162267 7 1 0 -2.106815 -1.348663 -0.087012 8 1 0 0.620421 2.846836 0.220240 9 1 0 -1.864533 2.922480 0.403516 10 1 0 -3.202859 0.867204 0.238391 11 6 0 2.082922 0.685994 -0.175824 12 1 0 2.675698 -0.204121 -0.325558 13 6 0 0.490932 -1.786488 -0.237073 14 1 0 -0.087328 -2.698021 -0.284440 15 16 0 -1.160177 0.463058 -3.681194 16 8 0 -1.470226 1.830518 -3.790743 17 8 0 -1.851485 -0.757815 -3.577043 18 1 0 1.555067 -1.958718 -0.303448 19 1 0 2.678651 1.585489 -0.132863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473461 0.000000 3 C 2.527070 1.487928 0.000000 4 C 2.832344 2.526403 1.473286 0.000000 5 C 2.437721 2.874643 2.469254 1.346691 0.000000 6 C 1.346570 2.469130 2.875456 2.438085 1.458162 7 H 1.091099 2.188421 3.499924 3.923328 3.442257 8 H 3.922492 3.498741 2.187668 1.090228 2.129452 9 H 3.393345 3.962375 3.470996 2.134164 1.089244 10 H 2.133946 3.470846 3.963131 3.393776 2.184338 11 C 3.780298 2.486104 1.343554 2.442247 3.675150 12 H 4.219057 2.770579 2.140844 3.452289 4.600033 13 C 2.441768 1.343469 2.486114 3.779690 4.217196 14 H 2.700914 2.136514 3.486524 4.662464 4.875944 15 S 3.794250 3.878151 4.107117 4.274782 4.223888 16 O 4.403374 4.615678 4.498006 4.215905 4.051051 17 O 3.595736 3.908100 4.610219 4.969094 4.742357 18 H 3.452295 2.141243 2.771294 4.219253 4.917910 19 H 4.663310 3.486270 2.136716 2.702829 4.044591 6 7 8 9 10 6 C 0.000000 7 H 2.130317 0.000000 8 H 3.441572 5.013425 0.000000 9 H 2.184073 4.306040 2.492851 0.000000 10 H 1.089184 2.493444 4.305431 2.458158 0.000000 11 C 4.218244 4.658500 2.639131 4.573828 5.305082 12 H 4.918234 4.923344 3.718924 5.560655 6.001933 13 C 3.674461 2.638655 4.657638 5.304050 4.572990 14 H 4.042453 2.436817 5.612579 5.934793 4.763477 15 S 3.973371 4.134803 4.906538 4.819722 4.438358 16 O 4.144983 4.922404 4.635913 4.351972 4.490424 17 O 4.047226 3.548888 5.789921 5.421216 4.361700 18 H 4.599948 3.718654 4.923531 6.001629 5.560330 19 H 4.877852 5.613559 2.439670 4.766106 5.936828 11 12 13 14 15 11 C 0.000000 12 H 1.079865 0.000000 13 C 2.941319 2.699058 0.000000 14 H 4.021610 3.722303 1.080518 0.000000 15 S 4.780692 5.139976 4.432672 4.762496 0.000000 16 O 5.196387 5.773729 5.436675 5.891879 1.406442 17 O 5.397448 5.601260 4.207194 4.209262 1.406870 18 H 2.699893 2.082045 1.080024 1.801219 4.964546 19 H 1.079735 1.799957 4.020846 5.101183 5.346691 16 17 18 19 16 O 0.000000 17 O 2.624975 0.000000 18 H 5.972598 4.874750 0.000000 19 H 5.536542 6.154314 3.721954 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823334 0.162276 1.616183 2 6 0 -1.384910 0.851463 0.441134 3 6 0 -1.757441 0.008278 -0.726852 4 6 0 -1.582001 -1.447828 -0.587034 5 6 0 -1.081031 -2.005640 0.531648 6 6 0 -0.683207 -1.176165 1.662994 7 1 0 -0.525643 0.795954 2.453040 8 1 0 -1.882977 -2.055942 -1.440386 9 1 0 -0.951540 -3.082537 0.631530 10 1 0 -0.272483 -1.683249 2.535057 11 6 0 -2.232463 0.523930 -1.872973 12 1 0 -2.384210 1.580259 -2.038052 13 6 0 -1.546795 2.185066 0.455512 14 1 0 -1.275577 2.805890 1.297259 15 16 0 2.334679 0.261816 -0.484621 16 8 0 2.608201 -1.067380 -0.854084 17 8 0 2.510912 1.088907 0.639722 18 1 0 -1.960495 2.748685 -0.367675 19 1 0 -2.507757 -0.078610 -2.725609 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2217967 0.6384756 0.5969049 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 323.3473733153 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.004088 0.001083 -0.005001 Ang= 0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.137745918070E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110684 -0.000161338 -0.000012784 2 6 0.000106043 0.000209233 0.000107568 3 6 -0.000126712 -0.000150160 0.000051453 4 6 0.000143648 -0.000043532 0.000305236 5 6 0.000006034 0.000045518 -0.000145197 6 6 -0.000097325 0.000055473 -0.000027232 7 1 0.000053063 -0.000012353 -0.000052177 8 1 -0.000015582 0.000007216 -0.000116741 9 1 -0.000002505 0.000031398 -0.000016446 10 1 -0.000001723 -0.000001129 -0.000014350 11 6 -0.000008012 -0.000035295 0.000003127 12 1 -0.000009140 0.000016554 -0.000000976 13 6 0.000012888 0.000020353 -0.000062209 14 1 -0.000007225 -0.000008654 0.000014447 15 16 -0.000087335 -0.000051115 0.000121267 16 8 -0.000044458 -0.000126149 -0.000072813 17 8 -0.000007763 0.000194685 -0.000085964 18 1 -0.000021671 -0.000003338 0.000007188 19 1 -0.000002909 0.000012634 -0.000003397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305236 RMS 0.000085862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177494 RMS 0.000051697 Search for a local minimum. Step number 35 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 34 35 DE= -6.37D-06 DEPred=-2.91D-06 R= 2.19D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 2.4315D+00 3.1820D-01 Trust test= 2.19D+00 RLast= 1.06D-01 DXMaxT set to 1.45D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 ITU= 1 0 0 0 -1 0 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00026 0.00052 0.00703 0.00876 0.01621 Eigenvalues --- 0.01647 0.01962 0.01987 0.02162 0.02197 Eigenvalues --- 0.02356 0.02478 0.02673 0.03051 0.04146 Eigenvalues --- 0.04396 0.04610 0.06398 0.08160 0.09587 Eigenvalues --- 0.10809 0.13008 0.13839 0.15894 0.16001 Eigenvalues --- 0.16007 0.16058 0.16126 0.16360 0.19639 Eigenvalues --- 0.23491 0.25016 0.25182 0.33617 0.33714 Eigenvalues --- 0.33730 0.33824 0.36439 0.37158 0.37213 Eigenvalues --- 0.37234 0.39639 0.40991 0.41829 0.42955 Eigenvalues --- 0.47296 0.47582 0.55966 0.64610 0.77653 Eigenvalues --- 0.84362 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-1.17482840D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.53293 -1.86810 0.25255 0.02177 0.06085 Iteration 1 RMS(Cart)= 0.01948054 RMS(Int)= 0.00016619 Iteration 2 RMS(Cart)= 0.00022642 RMS(Int)= 0.00003911 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78444 -0.00003 -0.00031 0.00018 -0.00015 2.78429 R2 2.54465 0.00011 0.00028 -0.00030 -0.00003 2.54462 R3 2.06188 -0.00001 -0.00003 -0.00003 -0.00006 2.06182 R4 7.17009 -0.00003 0.03714 -0.00575 0.03145 7.20154 R5 2.81178 -0.00018 0.00008 0.00016 0.00020 2.81198 R6 2.53879 -0.00001 0.00001 -0.00004 -0.00003 2.53876 R7 2.78411 -0.00001 -0.00018 0.00024 0.00004 2.78415 R8 2.53895 -0.00002 0.00002 -0.00004 -0.00001 2.53894 R9 2.54488 0.00000 -0.00004 0.00041 0.00037 2.54525 R10 2.06023 -0.00001 -0.00022 0.00013 -0.00009 2.06014 R11 7.96691 0.00008 0.08120 0.00128 0.08245 8.04936 R12 2.75553 0.00004 -0.00029 -0.00004 -0.00032 2.75520 R13 2.05837 0.00003 0.00017 0.00002 0.00019 2.05856 R14 2.05826 0.00000 0.00021 -0.00006 0.00015 2.05841 R15 2.04065 -0.00002 0.00013 0.00000 0.00013 2.04078 R16 2.04040 0.00001 -0.00006 0.00001 -0.00005 2.04035 R17 2.04188 0.00001 0.00002 -0.00001 0.00001 2.04190 R18 2.04095 -0.00002 0.00008 0.00000 0.00008 2.04103 R19 2.65779 -0.00014 0.00010 -0.00007 0.00008 2.65787 R20 2.65860 -0.00017 -0.00008 -0.00005 -0.00013 2.65847 A1 2.13210 -0.00002 -0.00013 0.00014 0.00007 2.13218 A2 2.03084 0.00001 0.00020 0.00007 0.00018 2.03103 A3 1.43377 0.00014 0.00947 0.00516 0.01468 1.44845 A4 2.12024 0.00002 -0.00006 -0.00021 -0.00025 2.11998 A5 1.52950 -0.00013 -0.01384 -0.00540 -0.01931 1.51018 A6 1.75417 -0.00003 0.00454 0.00029 0.00482 1.75899 A7 2.04470 0.00003 0.00006 -0.00001 0.00003 2.04473 A8 2.09635 -0.00004 0.00018 -0.00006 0.00014 2.09649 A9 2.14213 0.00001 -0.00024 0.00006 -0.00016 2.14197 A10 2.04403 0.00005 0.00010 -0.00007 0.00000 2.04403 A11 2.14201 -0.00002 -0.00004 0.00008 0.00006 2.14207 A12 2.09715 -0.00003 -0.00006 -0.00001 -0.00005 2.09709 A13 2.13236 0.00000 -0.00006 -0.00004 -0.00004 2.13232 A14 2.03099 0.00001 -0.00022 0.00005 -0.00021 2.03078 A15 1.59395 0.00009 0.01510 0.00518 0.02017 1.61412 A16 2.11983 -0.00001 0.00027 -0.00001 0.00025 2.12008 A17 1.28728 -0.00014 -0.01372 -0.00395 -0.01764 1.26963 A18 1.84953 -0.00002 0.00090 -0.00128 -0.00035 1.84918 A19 2.10642 -0.00003 0.00002 -0.00002 -0.00004 2.10638 A20 2.12929 0.00000 -0.00031 0.00014 -0.00014 2.12915 A21 2.04746 0.00003 0.00029 -0.00013 0.00018 2.04765 A22 2.10604 -0.00003 0.00010 0.00005 0.00010 2.10615 A23 2.12919 0.00001 -0.00042 -0.00003 -0.00043 2.12876 A24 2.04795 0.00002 0.00032 -0.00002 0.00033 2.04827 A25 2.15979 0.00001 -0.00003 0.00001 -0.00003 2.15976 A26 2.15268 -0.00001 0.00030 0.00003 0.00033 2.15301 A27 1.97071 0.00000 -0.00027 -0.00003 -0.00030 1.97041 A28 2.15129 -0.00001 0.00011 0.00005 0.00016 2.15145 A29 2.16039 0.00001 0.00013 -0.00001 0.00012 2.16051 A30 1.97151 0.00000 -0.00024 -0.00004 -0.00028 1.97122 A31 1.85722 0.00003 0.01363 0.00488 0.01854 1.87576 A32 1.24210 0.00006 -0.01398 0.00280 -0.01123 1.23087 A33 2.40563 -0.00003 0.00124 -0.00081 0.00047 2.40610 A34 1.44582 0.00000 -0.02594 -0.00254 -0.02839 1.41743 D1 -0.03354 0.00001 0.00260 0.00114 0.00374 -0.02979 D2 3.10354 0.00003 0.00332 0.00131 0.00463 3.10817 D3 3.10923 -0.00002 0.00178 0.00079 0.00257 3.11180 D4 -0.03688 0.00001 0.00250 0.00095 0.00346 -0.03342 D5 1.40090 -0.00005 -0.00783 -0.00202 -0.00989 1.39102 D6 -1.74521 -0.00002 -0.00712 -0.00185 -0.00900 -1.75421 D7 0.00641 0.00001 -0.00214 -0.00035 -0.00248 0.00392 D8 -3.13598 0.00000 -0.00221 -0.00015 -0.00236 -3.13834 D9 -3.13642 0.00003 -0.00129 0.00002 -0.00125 -3.13768 D10 0.00438 0.00003 -0.00135 0.00022 -0.00113 0.00325 D11 -1.37580 -0.00008 -0.00449 -0.00298 -0.00745 -1.38325 D12 1.76501 -0.00008 -0.00455 -0.00278 -0.00733 1.75768 D13 -1.94264 0.00006 -0.02929 0.00378 -0.02549 -1.96813 D14 1.97182 0.00009 -0.02709 0.00535 -0.02165 1.95017 D15 0.20274 0.00004 -0.02804 0.00424 -0.02391 0.17883 D16 -2.16599 0.00007 -0.02585 0.00581 -0.02007 -2.18606 D17 2.32496 0.00003 -0.03048 0.00301 -0.02756 2.29741 D18 -0.04376 0.00007 -0.02828 0.00458 -0.02372 -0.06748 D19 0.04095 0.00000 -0.00278 -0.00158 -0.00436 0.03659 D20 -3.09784 0.00003 -0.00382 -0.00212 -0.00592 -3.10376 D21 -3.09599 -0.00003 -0.00351 -0.00175 -0.00527 -3.10126 D22 0.04840 0.00000 -0.00456 -0.00228 -0.00683 0.04157 D23 0.00925 -0.00003 -0.00041 -0.00028 -0.00069 0.00857 D24 -3.13121 -0.00001 -0.00116 -0.00027 -0.00143 -3.13264 D25 -3.13712 0.00000 0.00035 -0.00011 0.00025 -3.13687 D26 0.00560 0.00002 -0.00040 -0.00009 -0.00049 0.00511 D27 -0.02406 -0.00002 0.00282 0.00136 0.00417 -0.01989 D28 3.11475 0.00006 0.00034 0.00137 0.00173 3.11648 D29 -1.27334 0.00008 0.00932 0.00268 0.01208 -1.26125 D30 3.11480 -0.00005 0.00384 0.00188 0.00569 3.12050 D31 -0.02957 0.00003 0.00135 0.00189 0.00325 -0.02632 D32 1.86553 0.00006 0.01033 0.00320 0.01360 1.87913 D33 -0.00341 -0.00001 0.00016 0.00019 0.00035 -0.00307 D34 -3.13923 -0.00002 0.00021 0.00018 0.00037 -3.13885 D35 3.14106 0.00002 -0.00091 -0.00036 -0.00126 3.13981 D36 0.00525 0.00001 -0.00087 -0.00038 -0.00123 0.00402 D37 -0.00338 0.00003 -0.00238 -0.00057 -0.00293 -0.00632 D38 -3.14042 0.00002 -0.00281 -0.00060 -0.00339 3.13938 D39 3.14113 -0.00005 0.00023 -0.00058 -0.00036 3.14077 D40 0.00410 -0.00006 -0.00020 -0.00061 -0.00082 0.00328 D41 1.41197 0.00006 0.00707 0.00320 0.01021 1.42218 D42 -1.72506 0.00004 0.00664 0.00317 0.00975 -1.71531 D43 0.35698 -0.00007 -0.02329 0.00298 -0.02031 0.33668 D44 -1.79385 -0.00006 -0.02048 0.00411 -0.01622 -1.81007 D45 2.41561 -0.00002 -0.01830 0.00455 -0.01370 2.40191 D46 0.01313 -0.00003 0.00200 0.00003 0.00202 0.01515 D47 -3.12770 -0.00002 0.00206 -0.00016 0.00190 -3.12581 D48 -3.13281 -0.00002 0.00242 0.00006 0.00245 -3.13036 D49 0.00954 -0.00001 0.00248 -0.00013 0.00233 0.01187 D50 0.51257 -0.00001 0.01127 -0.00151 0.00985 0.52242 D51 1.90633 0.00010 0.00509 0.00781 0.01293 1.91926 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.120827 0.001800 NO RMS Displacement 0.019616 0.001200 NO Predicted change in Energy=-5.771580D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519890 -0.432491 -0.010880 2 6 0 -0.056087 -0.573604 -0.101563 3 6 0 0.751404 0.674954 -0.044033 4 6 0 0.019866 1.939570 0.146318 5 6 0 -1.322857 1.983924 0.242399 6 6 0 -2.115975 0.763833 0.152514 7 1 0 -2.100906 -1.353145 -0.083334 8 1 0 0.625284 2.843884 0.210980 9 1 0 -1.860618 2.920461 0.385158 10 1 0 -3.198374 0.864150 0.222151 11 6 0 2.090012 0.680318 -0.159016 12 1 0 2.683736 -0.210946 -0.298297 13 6 0 0.497372 -1.791411 -0.226030 14 1 0 -0.080571 -2.703176 -0.272926 15 16 0 -1.190510 0.494323 -3.692649 16 8 0 -1.534165 1.852342 -3.818658 17 8 0 -1.850923 -0.742488 -3.577579 18 1 0 1.561702 -1.963857 -0.289302 19 1 0 2.685968 1.579642 -0.116323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473382 0.000000 3 C 2.527116 1.488036 0.000000 4 C 2.832355 2.526511 1.473307 0.000000 5 C 2.437629 2.874711 2.469414 1.346887 0.000000 6 C 1.346554 2.469095 2.875482 2.438076 1.457990 7 H 1.091069 2.188447 3.500058 3.923313 3.442018 8 H 3.922452 3.498739 2.187509 1.090181 2.129736 9 H 3.393410 3.962539 3.471191 2.134341 1.089344 10 H 2.133751 3.470719 3.963256 3.394017 2.184461 11 C 3.780434 2.486235 1.343548 2.442222 3.675350 12 H 4.219261 2.770714 2.140882 3.452333 4.600282 13 C 2.441782 1.343452 2.486084 3.779798 4.217323 14 H 2.701169 2.136596 3.486594 4.662718 4.876242 15 S 3.810892 3.914496 4.137156 4.276847 4.209635 16 O 4.440703 4.678325 4.567041 4.259537 4.068679 17 O 3.595417 3.915692 4.611637 4.955875 4.722754 18 H 3.452363 2.141330 2.771293 4.219451 4.918167 19 H 4.663587 3.486482 2.136872 2.703077 4.045097 6 7 8 9 10 6 C 0.000000 7 H 2.130129 0.000000 8 H 3.441588 5.013361 0.000000 9 H 2.184119 4.305919 2.493172 0.000000 10 H 1.089266 2.492821 4.305791 2.458573 0.000000 11 C 4.218335 4.658808 2.638815 4.574040 5.305291 12 H 4.918399 4.923782 3.718680 5.560933 6.002160 13 C 3.674528 2.638842 4.657607 5.304282 4.572900 14 H 4.042774 2.437269 5.612688 5.935228 4.763571 15 S 3.964139 4.155612 4.904678 4.792045 4.415195 16 O 4.158553 4.954694 4.678072 4.349657 4.480430 17 O 4.031482 3.556001 5.774673 5.396348 4.339914 18 H 4.600088 3.718883 4.923570 6.001978 5.560354 19 H 4.878163 5.613955 2.439642 4.766626 5.937338 11 12 13 14 15 11 C 0.000000 12 H 1.079935 0.000000 13 C 2.941162 2.698755 0.000000 14 H 4.021497 3.721995 1.080524 0.000000 15 S 4.825244 5.198924 4.482295 4.811493 0.000000 16 O 5.282166 5.868627 5.505547 5.952973 1.406482 17 O 5.407580 5.621331 4.224643 4.230742 1.406800 18 H 2.699583 2.081283 1.080064 1.801089 5.019969 19 H 1.079709 1.799813 4.020695 5.101058 5.384711 16 17 18 19 16 O 0.000000 17 O 2.625185 0.000000 18 H 6.050134 4.893927 0.000000 19 H 5.620603 6.160841 3.721597 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831590 0.186040 1.610953 2 6 0 -1.416292 0.842643 0.428646 3 6 0 -1.774066 -0.027686 -0.724079 4 6 0 -1.556561 -1.476118 -0.564797 5 6 0 -1.035617 -2.003739 0.559632 6 6 0 -0.654161 -1.147182 1.676116 7 1 0 -0.547483 0.839462 2.437242 8 1 0 -1.845454 -2.104455 -1.407547 9 1 0 -0.877934 -3.075417 0.675011 10 1 0 -0.224294 -1.629605 2.553033 11 6 0 -2.274026 0.457398 -1.872928 12 1 0 -2.457938 1.506466 -2.051509 13 6 0 -1.610222 2.172011 0.422698 14 1 0 -1.349883 2.812727 1.252903 15 16 0 2.345600 0.272941 -0.491620 16 8 0 2.674829 -1.055805 -0.814473 17 8 0 2.483775 1.145289 0.603370 18 1 0 -2.040929 2.712480 -0.407316 19 1 0 -2.539298 -0.164800 -2.714517 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2270837 0.6320490 0.5900173 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 322.9934882209 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 0.009718 -0.000317 -0.008342 Ang= 1.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.137852941028E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101881 -0.000169316 -0.000056829 2 6 0.000215099 0.000278125 0.000084295 3 6 -0.000179533 -0.000184281 0.000058768 4 6 -0.000045178 -0.000091683 0.000429080 5 6 0.000259007 0.000156499 -0.000222041 6 6 -0.000214825 0.000022365 0.000016833 7 1 0.000058600 -0.000045527 -0.000076392 8 1 -0.000041651 0.000029419 -0.000123124 9 1 0.000011947 -0.000008523 -0.000071955 10 1 0.000039322 0.000027668 0.000036310 11 6 0.000020114 -0.000054946 -0.000025998 12 1 -0.000035419 0.000026622 -0.000000429 13 6 0.000016031 -0.000024293 -0.000067002 14 1 -0.000021002 0.000004143 0.000019176 15 16 -0.000053473 -0.000025532 0.000121044 16 8 -0.000038222 -0.000182966 -0.000035763 17 8 -0.000039425 0.000203699 -0.000098116 18 1 -0.000030635 0.000017746 0.000013204 19 1 -0.000022639 0.000020780 -0.000001061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429080 RMS 0.000117339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000239521 RMS 0.000065200 Search for a local minimum. Step number 36 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 32 33 34 35 36 DE= -1.07D-05 DEPred=-5.77D-06 R= 1.85D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 2.4315D+00 3.8022D-01 Trust test= 1.85D+00 RLast= 1.27D-01 DXMaxT set to 1.45D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 1 1 0 0 0 -1 0 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00030 0.00047 0.00367 0.00838 0.01625 Eigenvalues --- 0.01648 0.01948 0.01981 0.02161 0.02215 Eigenvalues --- 0.02369 0.02448 0.02690 0.03033 0.04133 Eigenvalues --- 0.04297 0.04470 0.06446 0.08173 0.09563 Eigenvalues --- 0.10725 0.12678 0.13838 0.15888 0.16001 Eigenvalues --- 0.16007 0.16062 0.16233 0.16383 0.19602 Eigenvalues --- 0.23522 0.25021 0.25209 0.33629 0.33716 Eigenvalues --- 0.33737 0.33874 0.36440 0.37159 0.37198 Eigenvalues --- 0.37236 0.39353 0.41092 0.42115 0.42953 Eigenvalues --- 0.47603 0.48265 0.56215 0.64580 0.77654 Eigenvalues --- 0.84403 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-1.64765617D-06. DidBck=F Rises=F RFO-DIIS coefs: 4.14487 -3.66344 -4.22404 4.50149 0.24111 Iteration 1 RMS(Cart)= 0.04629453 RMS(Int)= 0.00051700 Iteration 2 RMS(Cart)= 0.00075156 RMS(Int)= 0.00027128 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00027128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78429 0.00000 -0.00020 0.00017 -0.00007 2.78421 R2 2.54462 0.00017 0.00014 0.00005 0.00008 2.54470 R3 2.06182 0.00001 -0.00035 0.00022 -0.00013 2.06170 R4 7.20154 -0.00004 0.01700 0.00302 0.02010 7.22164 R5 2.81198 -0.00024 -0.00010 0.00009 0.00020 2.81218 R6 2.53876 -0.00001 0.00014 -0.00015 -0.00002 2.53874 R7 2.78415 -0.00002 0.00051 -0.00028 0.00046 2.78461 R8 2.53894 -0.00004 -0.00007 0.00014 0.00007 2.53901 R9 2.54525 -0.00022 0.00013 -0.00011 -0.00015 2.54509 R10 2.06014 -0.00001 -0.00028 0.00008 -0.00020 2.05995 R11 8.04936 0.00006 0.09327 0.01346 0.10674 8.15610 R12 2.75520 0.00010 -0.00107 0.00041 -0.00095 2.75426 R13 2.05856 -0.00002 0.00043 -0.00012 0.00031 2.05887 R14 2.05841 -0.00003 0.00035 -0.00003 0.00033 2.05874 R15 2.04078 -0.00004 0.00020 -0.00005 0.00015 2.04093 R16 2.04035 0.00000 0.00009 0.00000 0.00009 2.04044 R17 2.04190 0.00001 0.00005 -0.00007 -0.00002 2.04187 R18 2.04103 -0.00003 0.00002 -0.00001 0.00001 2.04103 R19 2.65787 -0.00019 -0.00017 0.00045 0.00021 2.65807 R20 2.65847 -0.00017 -0.00002 0.00001 -0.00001 2.65846 A1 2.13218 -0.00005 0.00005 -0.00018 0.00021 2.13239 A2 2.03103 0.00001 0.00032 0.00012 0.00058 2.03160 A3 1.44845 0.00013 0.03714 0.00613 0.04281 1.49126 A4 2.11998 0.00004 -0.00037 0.00006 -0.00079 2.11919 A5 1.51018 -0.00011 -0.03794 -0.00454 -0.04189 1.46829 A6 1.75899 -0.00004 0.00122 -0.00100 -0.00007 1.75892 A7 2.04473 0.00001 -0.00002 0.00018 -0.00022 2.04451 A8 2.09649 -0.00006 -0.00003 -0.00014 0.00002 2.09650 A9 2.14197 0.00004 0.00005 -0.00004 0.00020 2.14217 A10 2.04403 0.00006 0.00009 0.00010 0.00010 2.04413 A11 2.14207 -0.00003 0.00023 -0.00003 0.00025 2.14231 A12 2.09709 -0.00003 -0.00032 -0.00007 -0.00035 2.09674 A13 2.13232 0.00003 -0.00009 -0.00012 -0.00005 2.13227 A14 2.03078 0.00003 0.00001 0.00017 0.00037 2.03115 A15 1.61412 0.00007 0.03525 0.00414 0.03975 1.65387 A16 2.12008 -0.00006 0.00005 -0.00005 -0.00032 2.11975 A17 1.26963 -0.00014 -0.02885 -0.00393 -0.03304 1.23659 A18 1.84918 -0.00002 -0.00691 -0.00020 -0.00724 1.84194 A19 2.10638 0.00000 -0.00003 0.00023 0.00010 2.10648 A20 2.12915 -0.00001 -0.00068 -0.00002 -0.00064 2.12850 A21 2.04765 0.00001 0.00071 -0.00021 0.00055 2.04820 A22 2.10615 -0.00006 0.00032 -0.00011 0.00018 2.10633 A23 2.12876 0.00007 -0.00109 0.00027 -0.00081 2.12795 A24 2.04827 -0.00001 0.00078 -0.00016 0.00063 2.04891 A25 2.15976 0.00000 0.00026 -0.00015 0.00011 2.15987 A26 2.15301 -0.00003 0.00048 -0.00016 0.00032 2.15332 A27 1.97041 0.00003 -0.00073 0.00030 -0.00043 1.96998 A28 2.15145 -0.00002 0.00049 -0.00010 0.00039 2.15184 A29 2.16051 0.00000 0.00050 -0.00027 0.00022 2.16074 A30 1.97122 0.00002 -0.00099 0.00037 -0.00061 1.97061 A31 1.87576 0.00001 0.03481 0.00520 0.04056 1.91632 A32 1.23087 0.00008 0.00015 0.00056 0.00000 1.23087 A33 2.40610 -0.00005 -0.00226 0.00054 -0.00216 2.40393 A34 1.41743 0.00002 -0.02783 -0.00003 -0.02763 1.38980 D1 -0.02979 0.00001 0.00916 0.00233 0.01144 -0.01835 D2 3.10817 0.00003 0.01141 0.00220 0.01355 3.12171 D3 3.11180 -0.00001 0.00710 0.00277 0.00988 3.12168 D4 -0.03342 0.00001 0.00935 0.00264 0.01199 -0.02143 D5 1.39102 -0.00003 -0.01214 0.00093 -0.01084 1.38017 D6 -1.75421 -0.00001 -0.00989 0.00080 -0.00874 -1.76294 D7 0.00392 0.00002 -0.00427 0.00038 -0.00401 -0.00009 D8 -3.13834 0.00001 -0.00500 0.00061 -0.00438 3.14047 D9 -3.13768 0.00005 -0.00211 -0.00008 -0.00238 -3.14005 D10 0.00325 0.00004 -0.00284 0.00015 -0.00274 0.00051 D11 -1.38325 -0.00007 -0.02389 -0.00402 -0.02788 -1.41113 D12 1.75768 -0.00008 -0.02461 -0.00379 -0.02825 1.72943 D13 -1.96813 0.00007 0.00925 0.01093 0.02124 -1.94689 D14 1.95017 0.00012 0.01858 0.01126 0.03013 1.98030 D15 0.17883 0.00002 0.01086 0.01066 0.02175 0.20058 D16 -2.18606 0.00007 0.02019 0.01099 0.03064 -2.15542 D17 2.29741 0.00004 0.00318 0.00983 0.01369 2.31110 D18 -0.06748 0.00009 0.01251 0.01016 0.02258 -0.04490 D19 0.03659 0.00000 -0.01154 -0.00298 -0.01434 0.02225 D20 -3.10376 0.00003 -0.01474 -0.00214 -0.01680 -3.12056 D21 -3.10126 -0.00002 -0.01385 -0.00284 -0.01651 -3.11777 D22 0.04157 0.00001 -0.01705 -0.00200 -0.01897 0.02260 D23 0.00857 -0.00002 -0.00350 0.00008 -0.00341 0.00516 D24 -3.13264 0.00000 -0.00333 0.00025 -0.00308 -3.13572 D25 -3.13687 -0.00001 -0.00111 -0.00006 -0.00118 -3.13805 D26 0.00511 0.00002 -0.00095 0.00011 -0.00085 0.00426 D27 -0.01989 -0.00004 0.01011 0.00105 0.01102 -0.00886 D28 3.11648 0.00007 0.01033 0.00098 0.01114 3.12762 D29 -1.26125 0.00009 0.02164 0.00302 0.02477 -1.23649 D30 3.12050 -0.00007 0.01322 0.00023 0.01341 3.13391 D31 -0.02632 0.00004 0.01345 0.00017 0.01354 -0.01279 D32 1.87913 0.00005 0.02476 0.00221 0.02716 1.90629 D33 -0.00307 -0.00001 0.00123 -0.00109 0.00019 -0.00288 D34 -3.13885 -0.00002 0.00021 -0.00039 -0.00013 -3.13898 D35 3.13981 0.00002 -0.00207 -0.00023 -0.00234 3.13746 D36 0.00402 0.00001 -0.00309 0.00047 -0.00266 0.00136 D37 -0.00632 0.00007 -0.00526 0.00171 -0.00359 -0.00991 D38 3.13938 0.00006 -0.00626 0.00102 -0.00529 3.13409 D39 3.14077 -0.00004 -0.00549 0.00178 -0.00372 3.13705 D40 0.00328 -0.00006 -0.00649 0.00109 -0.00542 -0.00214 D41 1.42218 0.00005 0.01924 0.00426 0.02382 1.44600 D42 -1.71531 0.00004 0.01824 0.00357 0.02212 -1.69319 D43 0.33668 -0.00007 0.00723 0.00850 0.01520 0.35188 D44 -1.81007 -0.00009 0.01538 0.00946 0.02468 -1.78539 D45 2.40191 -0.00002 0.01857 0.01008 0.02811 2.43002 D46 0.01515 -0.00007 0.00212 -0.00251 -0.00021 0.01494 D47 -3.12581 -0.00006 0.00281 -0.00272 0.00014 -3.12567 D48 -3.13036 -0.00005 0.00307 -0.00184 0.00141 -3.12895 D49 0.01187 -0.00004 0.00376 -0.00206 0.00176 0.01363 D50 0.52242 -0.00002 -0.00728 -0.00544 -0.01163 0.51079 D51 1.91926 0.00010 0.02972 0.00100 0.03116 1.95041 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.209112 0.001800 NO RMS Displacement 0.046589 0.001200 NO Predicted change in Energy=-1.733211D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.500767 -0.443245 -0.018638 2 6 0 -0.035799 -0.582564 -0.090733 3 6 0 0.768982 0.667581 -0.027205 4 6 0 0.031883 1.933641 0.131334 5 6 0 -1.312142 1.976336 0.206578 6 6 0 -2.101270 0.753981 0.120544 7 1 0 -2.079688 -1.365549 -0.085656 8 1 0 0.633951 2.840469 0.190030 9 1 0 -1.853220 2.913808 0.330700 10 1 0 -3.185024 0.852305 0.172377 11 6 0 2.110201 0.673328 -0.106707 12 1 0 2.708447 -0.218767 -0.219395 13 6 0 0.520755 -1.799775 -0.206853 14 1 0 -0.054903 -2.712802 -0.256954 15 16 0 -1.283974 0.534064 -3.706719 16 8 0 -1.611474 1.893452 -3.859381 17 8 0 -1.961581 -0.692830 -3.585647 18 1 0 1.585886 -1.970919 -0.259304 19 1 0 2.704206 1.573768 -0.059438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473343 0.000000 3 C 2.527008 1.488144 0.000000 4 C 2.832154 2.526892 1.473552 0.000000 5 C 2.437350 2.874963 2.469528 1.346806 0.000000 6 C 1.346598 2.469243 2.875350 2.437633 1.457490 7 H 1.091002 2.188738 3.500280 3.923069 3.441326 8 H 3.922160 3.499221 2.187890 1.090077 2.129384 9 H 3.393532 3.962983 3.471249 2.134031 1.089507 10 H 2.133462 3.470691 3.963347 3.394033 2.184560 11 C 3.780686 2.486531 1.343586 2.442225 3.675379 12 H 4.219974 2.771243 2.141046 3.452517 4.600551 13 C 2.441752 1.343443 2.486310 3.780445 4.217754 14 H 2.701520 2.136799 3.486913 4.663446 4.876836 15 S 3.821527 3.984990 4.215599 4.291963 4.170712 16 O 4.497079 4.776622 4.674923 4.316022 4.077805 17 O 3.605300 3.991893 4.687131 4.968721 4.682647 18 H 3.452410 2.141450 2.771802 4.220559 4.918987 19 H 4.663883 3.486886 2.137126 2.703186 4.045229 6 7 8 9 10 6 C 0.000000 7 H 2.129646 0.000000 8 H 3.440886 5.013026 0.000000 9 H 2.184158 4.305524 2.492225 0.000000 10 H 1.089439 2.491431 4.305540 2.459382 0.000000 11 C 4.218369 4.659682 2.638914 4.573815 5.305595 12 H 4.918859 4.925366 3.718883 5.560975 6.002807 13 C 3.674762 2.639232 4.658562 5.304959 4.572762 14 H 4.043354 2.438071 5.613656 5.936162 4.763610 15 S 3.919730 4.165788 4.917580 4.721014 4.331588 16 O 4.168705 5.008126 4.726151 4.319299 4.451418 17 O 3.981033 3.566011 5.785907 5.325161 4.243465 18 H 4.600487 3.719282 4.925194 6.003009 5.560443 19 H 4.878221 5.614795 2.439820 4.766345 5.937784 11 12 13 14 15 11 C 0.000000 12 H 1.080014 0.000000 13 C 2.941532 2.699211 0.000000 14 H 4.021955 3.722596 1.080514 0.000000 15 S 4.949738 5.354214 4.577435 4.894245 0.000000 16 O 5.424218 6.030978 5.614917 6.051279 1.406592 17 O 5.527098 5.776292 4.336307 4.335424 1.406797 18 H 2.700044 2.081291 1.080067 1.800717 5.137675 19 H 1.079754 1.799663 4.021192 5.101605 5.503564 16 17 18 19 16 O 0.000000 17 O 2.624188 0.000000 18 H 6.173900 5.028179 0.000000 19 H 5.759068 6.272255 3.722284 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.822011 0.297146 1.586181 2 6 0 -1.473894 0.844334 0.383528 3 6 0 -1.827998 -0.118649 -0.694362 4 6 0 -1.521983 -1.539681 -0.452741 5 6 0 -0.937908 -1.964181 0.684160 6 6 0 -0.569702 -1.017798 1.729656 7 1 0 -0.550292 1.016210 2.360392 8 1 0 -1.798669 -2.236061 -1.244428 9 1 0 -0.719464 -3.016638 0.862040 10 1 0 -0.086476 -1.417825 2.620357 11 6 0 -2.403567 0.260764 -1.847614 12 1 0 -2.656292 1.283845 -2.083972 13 6 0 -1.726622 2.160719 0.293537 14 1 0 -1.470595 2.868169 1.069084 15 16 0 2.365335 0.278259 -0.522028 16 8 0 2.752761 -1.047514 -0.787975 17 8 0 2.498599 1.212466 0.521320 18 1 0 -2.205512 2.623866 -0.556584 19 1 0 -2.666841 -0.429261 -2.635281 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2457945 0.6158405 0.5754758 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 322.2420906292 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999310 0.033843 -0.006984 -0.013650 Ang= 4.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138190810777E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076478 -0.000150149 -0.000075807 2 6 0.000280160 0.000373351 0.000067137 3 6 -0.000175653 -0.000107163 0.000073878 4 6 0.000107341 -0.000261366 0.000277400 5 6 0.000268508 0.000473359 -0.000169724 6 6 -0.000453218 -0.000227336 0.000039915 7 1 0.000072876 -0.000114599 -0.000129685 8 1 0.000042862 0.000030705 -0.000001670 9 1 -0.000017738 -0.000058684 -0.000182459 10 1 0.000095065 0.000063782 0.000139701 11 6 -0.000020575 -0.000075274 -0.000057894 12 1 -0.000074087 0.000028775 0.000000581 13 6 0.000017526 -0.000068869 -0.000041219 14 1 -0.000041672 0.000040658 0.000010526 15 16 -0.000048485 0.000026677 0.000069001 16 8 -0.000002634 -0.000151678 0.000013028 17 8 -0.000046453 0.000104001 -0.000060207 18 1 -0.000019643 0.000058890 0.000019628 19 1 -0.000060658 0.000014919 0.000007872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473359 RMS 0.000147154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000347468 RMS 0.000081164 Search for a local minimum. Step number 37 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 37 DE= -3.38D-05 DEPred=-1.73D-05 R= 1.95D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 2.4315D+00 5.4802D-01 Trust test= 1.95D+00 RLast= 1.83D-01 DXMaxT set to 1.45D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 1 1 0 0 0 -1 0 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00032 0.00052 0.00106 0.00839 0.01625 Eigenvalues --- 0.01650 0.01947 0.01972 0.02162 0.02254 Eigenvalues --- 0.02374 0.02464 0.02787 0.02998 0.03927 Eigenvalues --- 0.04162 0.04440 0.06476 0.08268 0.09555 Eigenvalues --- 0.10755 0.12305 0.13865 0.15904 0.16001 Eigenvalues --- 0.16012 0.16060 0.16230 0.16560 0.19528 Eigenvalues --- 0.23669 0.25031 0.25164 0.33666 0.33715 Eigenvalues --- 0.33739 0.34018 0.36473 0.37159 0.37191 Eigenvalues --- 0.37236 0.39813 0.41381 0.42311 0.43979 Eigenvalues --- 0.47595 0.48003 0.55078 0.64583 0.77656 Eigenvalues --- 0.85664 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-2.40870096D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.63694 -5.29491 1.58703 6.10552 -5.03459 Iteration 1 RMS(Cart)= 0.08875157 RMS(Int)= 0.00208785 Iteration 2 RMS(Cart)= 0.00305654 RMS(Int)= 0.00085602 Iteration 3 RMS(Cart)= 0.00000349 RMS(Int)= 0.00085601 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78421 0.00003 0.00004 0.00010 0.00021 2.78443 R2 2.54470 0.00019 0.00015 -0.00018 -0.00037 2.54433 R3 2.06170 0.00007 -0.00002 0.00012 0.00011 2.06180 R4 7.22164 -0.00006 -0.00732 0.01408 0.00654 7.22818 R5 2.81218 -0.00031 -0.00016 -0.00001 -0.00011 2.81208 R6 2.53874 -0.00004 -0.00022 0.00037 0.00015 2.53889 R7 2.78461 -0.00017 0.00052 -0.00039 0.00011 2.78472 R8 2.53901 -0.00015 0.00020 -0.00006 0.00013 2.53914 R9 2.54509 -0.00005 -0.00012 0.00030 0.00044 2.54553 R10 2.05995 0.00005 -0.00011 0.00015 0.00004 2.05999 R11 8.15610 0.00005 0.11500 0.02625 0.14139 8.29749 R12 2.75426 0.00035 -0.00092 0.00067 -0.00033 2.75393 R13 2.05887 -0.00006 0.00039 -0.00016 0.00022 2.05909 R14 2.05874 -0.00008 0.00040 -0.00023 0.00017 2.05891 R15 2.04093 -0.00006 0.00010 -0.00002 0.00007 2.04100 R16 2.04044 -0.00002 0.00023 -0.00005 0.00018 2.04062 R17 2.04187 -0.00001 -0.00007 -0.00007 -0.00014 2.04173 R18 2.04103 -0.00003 -0.00009 0.00006 -0.00003 2.04101 R19 2.65807 -0.00016 0.00098 -0.00092 0.00029 2.65836 R20 2.65846 -0.00007 0.00015 0.00017 0.00032 2.65878 A1 2.13239 -0.00007 0.00050 -0.00042 0.00092 2.13331 A2 2.03160 0.00000 0.00075 -0.00024 0.00023 2.03184 A3 1.49126 0.00007 0.07230 0.00830 0.08018 1.57145 A4 2.11919 0.00007 -0.00125 0.00065 -0.00116 2.11803 A5 1.46829 -0.00007 -0.06760 -0.00333 -0.07216 1.39613 A6 1.75892 -0.00004 -0.00287 -0.00488 -0.00684 1.75207 A7 2.04451 0.00009 -0.00031 0.00050 -0.00023 2.04428 A8 2.09650 -0.00008 -0.00024 -0.00019 -0.00023 2.09627 A9 2.14217 -0.00001 0.00056 -0.00031 0.00046 2.14263 A10 2.04413 0.00010 0.00024 0.00004 -0.00025 2.04388 A11 2.14231 -0.00008 0.00042 -0.00024 0.00045 2.14276 A12 2.09674 -0.00002 -0.00067 0.00020 -0.00020 2.09654 A13 2.13227 0.00003 0.00000 -0.00021 0.00024 2.13251 A14 2.03115 0.00001 0.00075 -0.00017 0.00063 2.03178 A15 1.65387 0.00004 0.06332 0.00276 0.06446 1.71834 A16 2.11975 -0.00004 -0.00072 0.00037 -0.00087 2.11889 A17 1.23659 -0.00013 -0.05238 -0.00226 -0.05428 1.18231 A18 1.84194 0.00003 -0.01474 0.00038 -0.01363 1.82831 A19 2.10648 -0.00004 0.00011 0.00013 0.00018 2.10666 A20 2.12850 0.00006 -0.00083 0.00035 -0.00046 2.12805 A21 2.04820 -0.00003 0.00073 -0.00047 0.00028 2.04848 A22 2.10633 -0.00011 -0.00003 0.00005 -0.00065 2.10568 A23 2.12795 0.00014 -0.00084 0.00032 -0.00019 2.12776 A24 2.04891 -0.00003 0.00087 -0.00037 0.00084 2.04975 A25 2.15987 -0.00002 0.00016 -0.00013 0.00004 2.15990 A26 2.15332 -0.00005 0.00013 -0.00009 0.00004 2.15336 A27 1.96998 0.00007 -0.00030 0.00023 -0.00007 1.96991 A28 2.15184 -0.00004 0.00048 -0.00012 0.00036 2.15220 A29 2.16074 -0.00004 0.00014 -0.00024 -0.00010 2.16064 A30 1.97061 0.00008 -0.00062 0.00036 -0.00027 1.97035 A31 1.91632 0.00001 0.06603 0.00513 0.07056 1.98688 A32 1.23087 0.00004 0.01562 -0.00146 0.01607 1.24694 A33 2.40393 0.00001 -0.00625 0.00267 -0.00723 2.39670 A34 1.38980 0.00002 -0.02890 0.00439 -0.02717 1.36264 D1 -0.01835 0.00001 0.01979 0.00226 0.02214 0.00379 D2 3.12171 0.00002 0.02296 0.00216 0.02557 -3.13591 D3 3.12168 -0.00002 0.01815 0.00240 0.02023 -3.14127 D4 -0.02143 -0.00001 0.02132 0.00230 0.02365 0.00222 D5 1.38017 -0.00002 -0.01401 0.00377 -0.01207 1.36810 D6 -1.76294 -0.00001 -0.01083 0.00368 -0.00865 -1.77160 D7 -0.00009 0.00005 -0.00475 0.00121 -0.00349 -0.00358 D8 3.14047 0.00003 -0.00556 0.00219 -0.00379 3.13667 D9 -3.14005 0.00008 -0.00303 0.00106 -0.00148 -3.14154 D10 0.00051 0.00006 -0.00384 0.00204 -0.00179 -0.00128 D11 -1.41113 -0.00001 -0.04714 -0.00666 -0.05255 -1.46368 D12 1.72943 -0.00002 -0.04794 -0.00568 -0.05285 1.67658 D13 -1.94689 0.00012 0.06882 0.02238 0.09331 -1.85359 D14 1.98030 0.00011 0.08369 0.02046 0.10383 2.08413 D15 0.20058 0.00005 0.06796 0.02104 0.08878 0.28936 D16 -2.15542 0.00004 0.08283 0.01912 0.09930 -2.05611 D17 2.31110 0.00011 0.05573 0.02120 0.07824 2.38934 D18 -0.04490 0.00009 0.07059 0.01929 0.08876 0.04386 D19 0.02225 -0.00001 -0.02513 -0.00379 -0.02911 -0.00686 D20 -3.12056 0.00003 -0.02718 -0.00432 -0.03125 3.13138 D21 -3.11777 -0.00002 -0.02840 -0.00370 -0.03263 3.13279 D22 0.02260 0.00002 -0.03045 -0.00423 -0.03477 -0.01217 D23 0.00516 -0.00001 -0.00559 -0.00004 -0.00581 -0.00065 D24 -3.13572 0.00001 -0.00409 -0.00006 -0.00433 -3.14005 D25 -3.13805 0.00000 -0.00224 -0.00013 -0.00219 -3.14024 D26 0.00426 0.00002 -0.00074 -0.00015 -0.00071 0.00355 D27 -0.00886 -0.00004 0.01736 0.00208 0.01956 0.01069 D28 3.12762 0.00004 0.02070 0.00105 0.02214 -3.13343 D29 -1.23649 0.00009 0.03915 0.00298 0.04352 -1.19297 D30 3.13391 -0.00008 0.01935 0.00259 0.02164 -3.12763 D31 -0.01279 0.00000 0.02269 0.00156 0.02422 0.01143 D32 1.90629 0.00005 0.04114 0.00349 0.04560 1.95189 D33 -0.00288 -0.00002 -0.00118 0.00101 -0.00040 -0.00327 D34 -3.13898 -0.00002 -0.00087 0.00021 -0.00089 -3.13987 D35 3.13746 0.00003 -0.00329 0.00047 -0.00260 3.13487 D36 0.00136 0.00002 -0.00298 -0.00034 -0.00310 -0.00174 D37 -0.00991 0.00010 -0.00224 0.00140 -0.00082 -0.01073 D38 3.13409 0.00009 -0.00545 0.00195 -0.00316 3.13093 D39 3.13705 0.00001 -0.00577 0.00248 -0.00353 3.13352 D40 -0.00214 0.00001 -0.00898 0.00304 -0.00586 -0.00801 D41 1.44600 0.00005 0.04180 0.00342 0.04411 1.49011 D42 -1.69319 0.00004 0.03859 0.00398 0.04177 -1.65142 D43 0.35188 -0.00010 0.04992 0.01693 0.06633 0.41821 D44 -1.78539 -0.00013 0.06577 0.01786 0.08476 -1.70063 D45 2.43002 -0.00007 0.06996 0.01784 0.08744 2.51746 D46 0.01494 -0.00010 -0.00462 -0.00315 -0.00789 0.00705 D47 -3.12567 -0.00009 -0.00384 -0.00409 -0.00760 -3.13326 D48 -3.12895 -0.00010 -0.00156 -0.00368 -0.00566 -3.13461 D49 0.01363 -0.00008 -0.00078 -0.00462 -0.00537 0.00826 D50 0.51079 0.00001 -0.03072 -0.01176 -0.04536 0.46543 D51 1.95041 0.00008 0.06176 -0.00792 0.05181 2.00222 Item Value Threshold Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.493743 0.001800 NO RMS Displacement 0.088976 0.001200 NO Predicted change in Energy=-1.457357D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.463589 -0.462751 -0.039177 2 6 0 0.003320 -0.596718 -0.075306 3 6 0 0.801360 0.656692 0.005303 4 6 0 0.054368 1.923004 0.105253 5 6 0 -1.291763 1.961420 0.136282 6 6 0 -2.073183 0.733827 0.057757 7 1 0 -2.037199 -1.388945 -0.098713 8 1 0 0.649933 2.834634 0.155710 9 1 0 -1.839699 2.899515 0.220094 10 1 0 -3.158485 0.827212 0.079514 11 6 0 2.144938 0.665461 -0.006273 12 1 0 2.750332 -0.226603 -0.071346 13 6 0 0.566730 -1.811953 -0.179372 14 1 0 -0.003962 -2.727387 -0.239709 15 16 0 -1.461048 0.584498 -3.718009 16 8 0 -1.701769 1.955847 -3.918971 17 8 0 -2.222858 -0.591178 -3.587700 18 1 0 1.633353 -1.979026 -0.209653 19 1 0 2.733689 1.568732 0.053248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473456 0.000000 3 C 2.526880 1.488086 0.000000 4 C 2.831409 2.526698 1.473612 0.000000 5 C 2.436578 2.875078 2.469946 1.347037 0.000000 6 C 1.346403 2.469802 2.876056 2.437801 1.457315 7 H 1.091059 2.189039 3.500409 3.922405 3.440325 8 H 3.921441 3.499379 2.188375 1.090097 2.129099 9 H 3.393157 3.963285 3.471539 2.134070 1.089625 10 H 2.133252 3.471103 3.964209 3.394680 2.185018 11 C 3.780927 2.486842 1.343656 2.442198 3.675696 12 H 4.220655 2.771836 2.141163 3.452567 4.600987 13 C 2.441761 1.343524 2.486637 3.780665 4.218053 14 H 2.701722 2.137015 3.487200 4.663533 4.876957 15 S 3.824989 4.099869 4.357380 4.324977 4.096356 16 O 4.578116 4.919012 4.832534 4.390841 4.075931 17 O 3.631116 4.158463 4.859295 5.014457 4.609852 18 H 3.452420 2.141456 2.772261 4.221161 4.919663 19 H 4.663969 3.487208 2.137291 2.703141 4.045413 6 7 8 9 10 6 C 0.000000 7 H 2.128835 0.000000 8 H 3.440689 5.012387 0.000000 9 H 2.184279 4.304827 2.491309 0.000000 10 H 1.089529 2.490059 4.305763 2.460366 0.000000 11 C 4.219161 4.660407 2.639430 4.573792 5.306582 12 H 4.919898 4.926687 3.719463 5.561109 6.003949 13 C 3.675101 2.639297 4.659396 5.305507 4.572684 14 H 4.043534 2.438311 5.614269 5.936614 4.763202 15 S 3.827979 4.162419 4.952277 4.583813 4.166699 16 O 4.176799 5.088665 4.786000 4.247516 4.402694 17 O 3.881675 3.583844 5.831143 5.179869 4.041743 18 H 4.601032 3.719336 4.926655 6.003910 5.560603 19 H 4.878843 5.615365 2.440297 4.765994 5.938709 11 12 13 14 15 11 C 0.000000 12 H 1.080053 0.000000 13 C 2.942496 2.700578 0.000000 14 H 4.022894 3.724031 1.080440 0.000000 15 S 5.175584 5.629543 4.730413 5.018989 0.000000 16 O 5.636618 6.276027 5.772954 6.192915 1.406745 17 O 5.786485 6.101663 4.570426 4.549279 1.406964 18 H 2.701183 2.082728 1.080053 1.800486 5.334373 19 H 1.079848 1.799730 4.022295 5.102666 5.725987 16 17 18 19 16 O 0.000000 17 O 2.620803 0.000000 18 H 6.353370 5.311092 0.000000 19 H 5.966714 6.518365 3.723768 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798669 0.537285 1.500431 2 6 0 -1.560727 0.863043 0.282144 3 6 0 -1.925368 -0.268408 -0.612986 4 6 0 -1.484603 -1.614682 -0.207026 5 6 0 -0.792059 -1.831065 0.927905 6 6 0 -0.435382 -0.722980 1.804659 7 1 0 -0.537791 1.375420 2.148414 8 1 0 -1.750974 -2.434047 -0.874859 9 1 0 -0.476644 -2.829633 1.228998 10 1 0 0.132035 -0.957440 2.704736 11 6 0 -2.628144 -0.102056 -1.746055 12 1 0 -2.985172 0.855450 -2.095665 13 6 0 -1.895379 2.136918 0.016991 14 1 0 -1.634288 2.965131 0.659833 15 16 0 2.401087 0.248435 -0.575302 16 8 0 2.836834 -1.075293 -0.767135 17 8 0 2.576913 1.267235 0.378993 18 1 0 -2.453169 2.442273 -0.856018 19 1 0 -2.899370 -0.915968 -2.401840 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2891595 0.5884139 0.5507295 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 321.0651145547 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997308 0.070247 -0.014200 -0.015509 Ang= 8.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138596140595E-01 A.U. after 16 cycles NFock= 15 Conv=0.24D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132988 -0.000531634 -0.000089159 2 6 0.000256100 0.000327763 0.000033549 3 6 -0.000126045 -0.000057092 0.000060201 4 6 -0.000197343 -0.000214395 -0.000043670 5 6 0.000495745 0.000625969 -0.000044292 6 6 -0.000452334 -0.000031154 0.000036081 7 1 0.000090907 -0.000161581 -0.000152217 8 1 0.000115594 -0.000010632 0.000182186 9 1 -0.000005539 -0.000101926 -0.000241401 10 1 0.000106629 0.000090646 0.000234717 11 6 -0.000134448 -0.000076335 -0.000069800 12 1 -0.000087171 0.000018361 0.000005926 13 6 -0.000030159 0.000011586 0.000043160 14 1 -0.000038249 0.000067782 -0.000010614 15 16 -0.000118610 0.000022443 -0.000079868 16 8 0.000104045 0.000134895 0.000057738 17 8 -0.000021701 -0.000187436 0.000052107 18 1 -0.000007911 0.000079602 0.000010321 19 1 -0.000082498 -0.000006864 0.000015036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000625969 RMS 0.000179524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000474936 RMS 0.000117184 Search for a local minimum. Step number 38 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 DE= -4.05D-05 DEPred=-1.46D-05 R= 2.78D+00 TightC=F SS= 1.41D+00 RLast= 3.77D-01 DXNew= 2.4315D+00 1.1311D+00 Trust test= 2.78D+00 RLast= 3.77D-01 DXMaxT set to 1.45D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 1 1 0 0 0 -1 0 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00020 0.00065 0.00092 0.00848 0.01619 Eigenvalues --- 0.01649 0.01937 0.01990 0.02145 0.02261 Eigenvalues --- 0.02297 0.02478 0.02814 0.02961 0.03694 Eigenvalues --- 0.04153 0.04437 0.06455 0.08220 0.09578 Eigenvalues --- 0.10921 0.12286 0.13914 0.15902 0.16001 Eigenvalues --- 0.16009 0.16056 0.16178 0.16640 0.19377 Eigenvalues --- 0.23681 0.25038 0.25127 0.33673 0.33713 Eigenvalues --- 0.33739 0.34018 0.36469 0.37159 0.37179 Eigenvalues --- 0.37232 0.39395 0.41503 0.42237 0.43660 Eigenvalues --- 0.47558 0.48682 0.55125 0.64538 0.77674 Eigenvalues --- 0.85933 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-2.65485421D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29683 0.18440 -2.87081 4.68657 -2.29699 Iteration 1 RMS(Cart)= 0.04074143 RMS(Int)= 0.00088435 Iteration 2 RMS(Cart)= 0.00097903 RMS(Int)= 0.00045572 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00045572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78443 -0.00009 -0.00004 0.00008 0.00017 2.78460 R2 2.54433 0.00047 0.00030 -0.00021 -0.00013 2.54420 R3 2.06180 0.00010 0.00012 -0.00006 0.00006 2.06186 R4 7.22818 -0.00003 0.00381 0.02802 0.03162 7.25980 R5 2.81208 -0.00034 0.00000 -0.00005 0.00007 2.81215 R6 2.53889 -0.00018 0.00009 -0.00009 0.00000 2.53889 R7 2.78472 -0.00020 -0.00004 0.00002 -0.00004 2.78468 R8 2.53914 -0.00030 0.00013 -0.00002 0.00010 2.53925 R9 2.54553 -0.00027 -0.00086 0.00065 -0.00011 2.54542 R10 2.05999 0.00006 -0.00016 0.00025 0.00009 2.06008 R11 8.29749 0.00001 0.04173 0.04002 0.08189 8.37938 R12 2.75393 0.00044 -0.00026 0.00044 0.00006 2.75399 R13 2.05909 -0.00010 -0.00002 -0.00004 -0.00006 2.05903 R14 2.05891 -0.00009 0.00013 -0.00029 -0.00016 2.05876 R15 2.04100 -0.00006 0.00000 -0.00003 -0.00003 2.04097 R16 2.04062 -0.00005 0.00007 -0.00001 0.00006 2.04068 R17 2.04173 -0.00004 -0.00006 -0.00007 -0.00013 2.04161 R18 2.04101 -0.00002 -0.00003 -0.00002 -0.00005 2.04096 R19 2.65836 0.00013 0.00012 -0.00044 -0.00021 2.65815 R20 2.65878 0.00017 0.00023 -0.00036 -0.00013 2.65865 A1 2.13331 -0.00020 0.00009 -0.00068 -0.00047 2.13284 A2 2.03184 0.00003 0.00029 0.00014 0.00055 2.03238 A3 1.57145 0.00002 0.02420 0.00877 0.03278 1.60422 A4 2.11803 0.00016 -0.00038 0.00054 -0.00008 2.11795 A5 1.39613 -0.00004 -0.01940 0.00011 -0.02008 1.37605 A6 1.75207 -0.00002 -0.00422 -0.00889 -0.01239 1.73969 A7 2.04428 0.00010 -0.00024 0.00049 0.00021 2.04450 A8 2.09627 -0.00004 -0.00001 -0.00025 -0.00024 2.09604 A9 2.14263 -0.00006 0.00024 -0.00024 0.00002 2.14265 A10 2.04388 0.00020 0.00007 0.00021 0.00007 2.04394 A11 2.14276 -0.00018 0.00006 -0.00027 -0.00010 2.14266 A12 2.09654 -0.00002 -0.00014 0.00005 0.00003 2.09657 A13 2.13251 0.00003 0.00010 -0.00055 -0.00047 2.13205 A14 2.03178 -0.00004 0.00053 -0.00003 0.00060 2.03238 A15 1.71834 -0.00001 0.01697 -0.00209 0.01404 1.73238 A16 2.11889 0.00001 -0.00062 0.00058 -0.00013 2.11876 A17 1.18231 -0.00006 -0.01444 0.00177 -0.01252 1.16979 A18 1.82831 0.00010 -0.00414 0.00054 -0.00313 1.82518 A19 2.10666 -0.00007 0.00020 0.00004 0.00039 2.10705 A20 2.12805 0.00010 -0.00044 0.00035 -0.00017 2.12788 A21 2.04848 -0.00003 0.00024 -0.00039 -0.00023 2.04826 A22 2.10568 -0.00006 -0.00017 0.00048 0.00012 2.10580 A23 2.12776 0.00015 -0.00001 -0.00012 -0.00003 2.12773 A24 2.04975 -0.00009 0.00018 -0.00036 -0.00009 2.04966 A25 2.15990 -0.00004 0.00000 -0.00006 -0.00006 2.15984 A26 2.15336 -0.00005 -0.00008 -0.00010 -0.00018 2.15318 A27 1.96991 0.00009 0.00008 0.00016 0.00024 1.97015 A28 2.15220 -0.00004 0.00007 -0.00005 0.00003 2.15223 A29 2.16064 -0.00006 -0.00007 -0.00019 -0.00026 2.16038 A30 1.97035 0.00010 0.00000 0.00023 0.00023 1.97058 A31 1.98688 0.00001 0.02002 0.00200 0.02095 2.00783 A32 1.24694 -0.00005 0.00507 -0.00388 0.00247 1.24942 A33 2.39670 0.00017 -0.00174 0.00531 0.00288 2.39958 A34 1.36264 0.00003 -0.00227 0.01140 0.00711 1.36975 D1 0.00379 0.00000 0.00727 0.00293 0.01028 0.01407 D2 -3.13591 -0.00001 0.00822 0.00277 0.01126 -3.12465 D3 -3.14127 -0.00002 0.00727 0.00330 0.01038 -3.13090 D4 0.00222 -0.00002 0.00821 0.00314 0.01135 0.01357 D5 1.36810 -0.00001 -0.00013 0.00881 0.00747 1.37557 D6 -1.77160 -0.00002 0.00081 0.00865 0.00845 -1.76315 D7 -0.00358 0.00007 -0.00081 0.00095 0.00023 -0.00335 D8 3.13667 0.00007 -0.00101 0.00227 0.00101 3.13768 D9 -3.14154 0.00009 -0.00081 0.00057 0.00012 -3.14141 D10 -0.00128 0.00009 -0.00101 0.00188 0.00090 -0.00038 D11 -1.46368 0.00002 -0.01722 -0.00989 -0.02640 -1.49008 D12 1.67658 0.00002 -0.01743 -0.00857 -0.02562 1.65096 D13 -1.85359 0.00023 0.03937 0.03824 0.07799 -1.77560 D14 2.08413 0.00006 0.04111 0.03363 0.07452 2.15865 D15 0.28936 0.00003 0.03698 0.03569 0.07259 0.36195 D16 -2.05611 -0.00014 0.03872 0.03109 0.06913 -1.98698 D17 2.38934 0.00020 0.03445 0.03712 0.07199 2.46133 D18 0.04386 0.00003 0.03618 0.03251 0.06853 0.11239 D19 -0.00686 -0.00003 -0.00936 -0.00456 -0.01410 -0.02095 D20 3.13138 0.00000 -0.00943 -0.00518 -0.01452 3.11686 D21 3.13279 -0.00002 -0.01033 -0.00439 -0.01510 3.11768 D22 -0.01217 0.00001 -0.01040 -0.00501 -0.01553 -0.02769 D23 -0.00065 0.00002 -0.00194 0.00056 -0.00149 -0.00214 D24 -3.14005 0.00001 -0.00118 0.00028 -0.00100 -3.14106 D25 -3.14024 0.00001 -0.00095 0.00039 -0.00045 -3.14069 D26 0.00355 0.00000 -0.00018 0.00011 0.00003 0.00358 D27 0.01069 -0.00001 0.00562 0.00254 0.00831 0.01901 D28 -3.13343 -0.00003 0.00700 0.00230 0.00959 -3.12384 D29 -1.19297 0.00007 0.01220 0.00169 0.01448 -1.17849 D30 -3.12763 -0.00004 0.00569 0.00315 0.00873 -3.11891 D31 0.01143 -0.00005 0.00707 0.00291 0.01001 0.02144 D32 1.95189 0.00005 0.01227 0.00229 0.01489 1.96678 D33 -0.00327 -0.00002 -0.00048 0.00016 -0.00045 -0.00372 D34 -3.13987 0.00000 -0.00063 0.00061 -0.00016 -3.14004 D35 3.13487 0.00001 -0.00055 -0.00048 -0.00089 3.13398 D36 -0.00174 0.00003 -0.00071 -0.00003 -0.00060 -0.00234 D37 -0.01073 0.00008 0.00089 0.00136 0.00226 -0.00848 D38 3.13093 0.00008 -0.00023 0.00131 0.00129 3.13222 D39 3.13352 0.00010 -0.00056 0.00161 0.00091 3.13443 D40 -0.00801 0.00010 -0.00168 0.00156 -0.00005 -0.00806 D41 1.49011 0.00001 0.01270 0.00013 0.01203 1.50214 D42 -1.65142 0.00001 0.01158 0.00008 0.01106 -1.64035 D43 0.41821 -0.00009 0.02831 0.02892 0.05706 0.47527 D44 -1.70063 -0.00013 0.03340 0.02884 0.06219 -1.63844 D45 2.51746 -0.00011 0.03400 0.02824 0.06220 2.57966 D46 0.00705 -0.00011 -0.00352 -0.00323 -0.00688 0.00017 D47 -3.13326 -0.00011 -0.00332 -0.00449 -0.00763 -3.14089 D48 -3.13461 -0.00011 -0.00245 -0.00318 -0.00596 -3.14057 D49 0.00826 -0.00011 -0.00225 -0.00444 -0.00670 0.00156 D50 0.46543 -0.00003 -0.01874 -0.02186 -0.04267 0.42276 D51 2.00222 -0.00002 0.00953 -0.02350 -0.01502 1.98720 Item Value Threshold Converged? Maximum Force 0.000475 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.272403 0.001800 NO RMS Displacement 0.040714 0.001200 NO Predicted change in Energy=-8.582737D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.447594 -0.469309 -0.048108 2 6 0 0.019986 -0.599724 -0.071302 3 6 0 0.814583 0.655008 0.022411 4 6 0 0.064145 1.920647 0.102837 5 6 0 -1.282310 1.956250 0.114784 6 6 0 -2.060395 0.726453 0.037013 7 1 0 -2.018880 -1.397015 -0.107053 8 1 0 0.656882 2.834149 0.153820 9 1 0 -1.833216 2.893831 0.183010 10 1 0 -3.145944 0.817573 0.050191 11 6 0 2.158145 0.665364 0.039617 12 1 0 2.765742 -0.226217 -0.009215 13 6 0 0.586895 -1.813200 -0.176875 14 1 0 0.018791 -2.729521 -0.246268 15 16 0 -1.541397 0.582620 -3.741813 16 8 0 -1.702381 1.962227 -3.964052 17 8 0 -2.367008 -0.544971 -3.579763 18 1 0 1.654115 -1.977557 -0.199033 19 1 0 2.744309 1.569673 0.108729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473546 0.000000 3 C 2.527154 1.488126 0.000000 4 C 2.831966 2.526766 1.473591 0.000000 5 C 2.436636 2.874649 2.469560 1.346979 0.000000 6 C 1.346335 2.469506 2.875902 2.438053 1.457349 7 H 1.091091 2.189503 3.500867 3.923000 3.440369 8 H 3.922044 3.499686 2.188788 1.090147 2.129013 9 H 3.393056 3.962821 3.471161 2.133891 1.089591 10 H 2.133101 3.470821 3.963960 3.394734 2.184923 11 C 3.781076 2.486861 1.343712 2.442246 3.675427 12 H 4.220522 2.771739 2.141162 3.452565 4.600572 13 C 2.441673 1.343524 2.486686 3.780624 4.217552 14 H 2.701501 2.136972 3.487192 4.663474 4.876440 15 S 3.841720 4.160349 4.441313 4.376005 4.102113 16 O 4.616481 4.968263 4.892424 4.434177 4.100414 17 O 3.650155 4.243823 4.953597 5.054831 4.591553 18 H 3.452273 2.141289 2.772048 4.220797 4.918935 19 H 4.664129 3.487209 2.137265 2.703053 4.045138 6 7 8 9 10 6 C 0.000000 7 H 2.128755 0.000000 8 H 3.440875 5.013034 0.000000 9 H 2.184137 4.304645 2.490984 0.000000 10 H 1.089447 2.489860 4.305671 2.460029 0.000000 11 C 4.218983 4.660736 2.640163 4.573575 5.306283 12 H 4.919482 4.926758 3.720176 5.560760 6.003420 13 C 3.674742 2.639725 4.659625 5.304959 4.572375 14 H 4.043144 2.438658 5.614415 5.936016 4.762910 15 S 3.817012 4.166345 5.007771 4.564109 4.124205 16 O 4.202836 5.124560 4.825271 4.252426 4.416814 17 O 3.845985 3.592615 5.873841 5.125305 3.954723 18 H 4.600540 3.719729 4.926611 6.003154 5.560165 19 H 4.878662 5.615671 2.440960 4.765778 5.938363 11 12 13 14 15 11 C 0.000000 12 H 1.080035 0.000000 13 C 2.942613 2.700740 0.000000 14 H 4.022911 3.724039 1.080371 0.000000 15 S 5.290810 5.756557 4.793575 5.061946 0.000000 16 O 5.710943 6.355638 5.816986 6.228711 1.406634 17 O 5.919614 6.260634 4.681195 4.645049 1.406896 18 H 2.701117 2.083012 1.080029 1.800546 5.414527 19 H 1.079879 1.799886 4.022416 5.102699 5.845359 16 17 18 19 16 O 0.000000 17 O 2.622108 0.000000 18 H 6.400260 5.445279 0.000000 19 H 6.042739 6.648477 3.723718 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792715 0.631587 1.451711 2 6 0 -1.588541 0.877314 0.236139 3 6 0 -1.971605 -0.309435 -0.575900 4 6 0 -1.498483 -1.624271 -0.108107 5 6 0 -0.769217 -1.765575 1.015528 6 6 0 -0.405864 -0.604778 1.818268 7 1 0 -0.526945 1.508503 2.044049 8 1 0 -1.770812 -2.484205 -0.720292 9 1 0 -0.428658 -2.740701 1.362454 10 1 0 0.185556 -0.780606 2.716155 11 6 0 -2.718804 -0.218509 -1.688998 12 1 0 -3.101727 0.712496 -2.080246 13 6 0 -1.935141 2.131044 -0.100146 14 1 0 -1.661255 2.998826 0.482214 15 16 0 2.437099 0.227617 -0.588858 16 8 0 2.851522 -1.101343 -0.790695 17 8 0 2.637557 1.243054 0.364065 18 1 0 -2.516608 2.378917 -0.975885 19 1 0 -3.003557 -1.073047 -2.284664 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3069463 0.5739027 0.5381849 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 320.3815677848 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999650 0.026041 -0.004571 -0.000834 Ang= 3.03 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) = -0.138731979602E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233557 -0.000547600 -0.000053927 2 6 0.000205940 0.000296683 0.000013585 3 6 -0.000037006 -0.000091764 0.000060593 4 6 -0.000202352 -0.000241486 -0.000196930 5 6 0.000388609 0.000667825 0.000043057 6 6 -0.000430069 0.000047669 0.000033465 7 1 0.000125532 -0.000134560 -0.000149622 8 1 0.000137647 -0.000057655 0.000205351 9 1 -0.000012307 -0.000083379 -0.000207876 10 1 0.000034883 0.000086902 0.000190054 11 6 -0.000231111 -0.000057398 -0.000029184 12 1 -0.000073873 0.000014986 -0.000002248 13 6 -0.000026282 0.000020898 0.000044477 14 1 -0.000019968 0.000062374 -0.000000221 15 16 -0.000044860 0.000023507 -0.000084285 16 8 0.000047108 0.000016381 0.000074352 17 8 -0.000017049 -0.000064963 0.000060769 18 1 -0.000002655 0.000059943 -0.000000315 19 1 -0.000075743 -0.000018363 -0.000001097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667825 RMS 0.000175157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000555742 RMS 0.000115228 Search for a local minimum. Step number 39 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 DE= -1.36D-05 DEPred=-8.58D-06 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 2.4315D+00 7.2792D-01 Trust test= 1.58D+00 RLast= 2.43D-01 DXMaxT set to 1.45D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 -1 1 1 0 0 0 -1 0 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00014 0.00065 0.00093 0.00852 0.01597 Eigenvalues --- 0.01650 0.01946 0.01986 0.02031 0.02157 Eigenvalues --- 0.02281 0.02341 0.02669 0.02926 0.03671 Eigenvalues --- 0.04153 0.04438 0.06322 0.08067 0.09562 Eigenvalues --- 0.10834 0.12305 0.13917 0.15922 0.16000 Eigenvalues --- 0.16006 0.16057 0.16169 0.16288 0.19360 Eigenvalues --- 0.23641 0.24995 0.25127 0.33656 0.33725 Eigenvalues --- 0.33747 0.33875 0.36403 0.37159 0.37161 Eigenvalues --- 0.37229 0.39008 0.40966 0.42173 0.42958 Eigenvalues --- 0.47512 0.47936 0.54882 0.64548 0.77678 Eigenvalues --- 0.83013 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-2.60951027D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.26402 -0.96484 -1.21398 0.93725 -0.02244 Iteration 1 RMS(Cart)= 0.04473168 RMS(Int)= 0.00152637 Iteration 2 RMS(Cart)= 0.00163176 RMS(Int)= 0.00059999 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00059999 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78460 -0.00013 0.00034 -0.00047 0.00003 2.78463 R2 2.54420 0.00056 -0.00035 0.00103 0.00076 2.54497 R3 2.06186 0.00006 0.00022 -0.00017 0.00005 2.06192 R4 7.25980 -0.00004 0.02424 0.00624 0.02996 7.28976 R5 2.81215 -0.00038 -0.00012 -0.00080 -0.00090 2.81125 R6 2.53889 -0.00015 0.00006 -0.00005 0.00001 2.53890 R7 2.78468 -0.00018 -0.00044 -0.00011 -0.00069 2.78400 R8 2.53925 -0.00038 0.00011 -0.00029 -0.00019 2.53906 R9 2.54542 -0.00020 0.00014 -0.00085 -0.00065 2.54477 R10 2.06008 0.00004 0.00031 -0.00009 0.00022 2.06030 R11 8.37938 -0.00001 0.05002 0.01302 0.06343 8.44281 R12 2.75399 0.00040 0.00084 0.00042 0.00141 2.75540 R13 2.05903 -0.00008 -0.00029 -0.00017 -0.00046 2.05857 R14 2.05876 -0.00003 -0.00044 0.00017 -0.00027 2.05848 R15 2.04097 -0.00005 -0.00016 0.00001 -0.00015 2.04082 R16 2.04068 -0.00006 0.00005 -0.00006 -0.00001 2.04066 R17 2.04161 -0.00004 -0.00019 -0.00008 -0.00027 2.04134 R18 2.04096 -0.00001 -0.00007 0.00002 -0.00005 2.04091 R19 2.65815 0.00004 -0.00037 0.00023 -0.00032 2.65783 R20 2.65865 0.00007 -0.00006 0.00012 0.00006 2.65871 A1 2.13284 -0.00014 -0.00051 -0.00028 -0.00175 2.13110 A2 2.03238 0.00000 0.00024 -0.00069 0.00003 2.03241 A3 1.60422 0.00002 0.02658 0.00383 0.03064 1.63486 A4 2.11795 0.00014 0.00027 0.00097 0.00172 2.11967 A5 1.37605 -0.00003 -0.00909 -0.00267 -0.01263 1.36342 A6 1.73969 -0.00001 -0.01753 -0.00142 -0.01791 1.72178 A7 2.04450 0.00006 0.00040 -0.00017 0.00085 2.04535 A8 2.09604 0.00000 -0.00038 0.00018 -0.00050 2.09553 A9 2.14265 -0.00006 -0.00003 -0.00001 -0.00034 2.14230 A10 2.04394 0.00020 -0.00009 0.00038 0.00058 2.04452 A11 2.14266 -0.00017 -0.00021 -0.00028 -0.00064 2.14203 A12 2.09657 -0.00002 0.00030 -0.00010 0.00006 2.09663 A13 2.13205 0.00008 -0.00047 0.00049 -0.00066 2.13139 A14 2.03238 -0.00009 0.00060 -0.00095 -0.00025 2.03213 A15 1.73238 -0.00001 0.00112 0.00325 0.00438 1.73676 A16 2.11876 0.00001 -0.00012 0.00046 0.00091 2.11967 A17 1.16979 -0.00003 -0.00224 -0.00241 -0.00471 1.16508 A18 1.82518 0.00012 -0.00142 0.00123 0.00018 1.82536 A19 2.10705 -0.00013 0.00046 -0.00080 0.00006 2.10711 A20 2.12788 0.00013 0.00024 0.00054 0.00058 2.12846 A21 2.04826 0.00000 -0.00070 0.00026 -0.00064 2.04762 A22 2.10580 -0.00008 -0.00020 0.00034 0.00054 2.10634 A23 2.12773 0.00014 0.00064 0.00007 0.00051 2.12823 A24 2.04966 -0.00007 -0.00044 -0.00041 -0.00105 2.04861 A25 2.15984 -0.00004 -0.00017 0.00000 -0.00017 2.15967 A26 2.15318 -0.00004 -0.00050 0.00007 -0.00043 2.15275 A27 1.97015 0.00007 0.00067 -0.00007 0.00060 1.97075 A28 2.15223 -0.00003 -0.00021 0.00007 -0.00014 2.15209 A29 2.16038 -0.00005 -0.00056 0.00002 -0.00054 2.15984 A30 1.97058 0.00007 0.00076 -0.00009 0.00067 1.97125 A31 2.00783 0.00004 0.01090 0.00257 0.01110 2.01894 A32 1.24942 -0.00007 0.00769 -0.00114 0.00820 1.25762 A33 2.39958 0.00012 0.00347 -0.00154 0.00313 2.40271 A34 1.36975 0.00000 0.02550 -0.00166 0.02161 1.39136 D1 0.01407 0.00000 0.00923 0.00061 0.00992 0.02399 D2 -3.12465 -0.00001 0.00959 -0.00019 0.00957 -3.11508 D3 -3.13090 -0.00002 0.01019 0.00018 0.01016 -3.12073 D4 0.01357 -0.00003 0.01054 -0.00062 0.00981 0.02338 D5 1.37557 -0.00002 0.01553 -0.00010 0.01448 1.39005 D6 -1.76315 -0.00003 0.01588 -0.00090 0.01412 -1.74903 D7 -0.00335 0.00006 0.00286 0.00101 0.00403 0.00067 D8 3.13768 0.00006 0.00409 0.00124 0.00517 -3.14033 D9 -3.14141 0.00008 0.00186 0.00146 0.00378 -3.13763 D10 -0.00038 0.00008 0.00309 0.00169 0.00492 0.00454 D11 -1.49008 0.00003 -0.02375 -0.00195 -0.02525 -1.51532 D12 1.65096 0.00002 -0.02252 -0.00172 -0.02410 1.62685 D13 -1.77560 0.00018 0.10649 0.00308 0.10783 -1.66777 D14 2.15865 0.00007 0.09721 0.00517 0.10148 2.26013 D15 0.36195 0.00004 0.09789 0.00221 0.10050 0.46245 D16 -1.98698 -0.00007 0.08861 0.00431 0.09415 -1.89283 D17 2.46133 0.00018 0.10126 0.00317 0.10394 2.56526 D18 0.11239 0.00007 0.09198 0.00526 0.09759 0.20998 D19 -0.02095 -0.00003 -0.01350 -0.00206 -0.01589 -0.03684 D20 3.11686 -0.00001 -0.01246 -0.00240 -0.01502 3.10184 D21 3.11768 -0.00002 -0.01386 -0.00124 -0.01552 3.10216 D22 -0.02769 0.00000 -0.01283 -0.00158 -0.01466 -0.04235 D23 -0.00214 0.00001 -0.00052 -0.00049 -0.00105 -0.00319 D24 -3.14106 0.00000 0.00022 -0.00077 -0.00059 3.14154 D25 -3.14069 0.00000 -0.00014 -0.00133 -0.00143 3.14107 D26 0.00358 -0.00001 0.00059 -0.00161 -0.00097 0.00261 D27 0.01901 0.00001 0.00637 0.00206 0.00871 0.02772 D28 -3.12384 -0.00004 0.00859 -0.00008 0.00882 -3.11501 D29 -1.17849 0.00006 0.00894 0.00296 0.01156 -1.16693 D30 -3.11891 -0.00001 0.00536 0.00239 0.00787 -3.11103 D31 0.02144 -0.00006 0.00758 0.00025 0.00798 0.02942 D32 1.96678 0.00004 0.00793 0.00330 0.01073 1.97751 D33 -0.00372 -0.00001 -0.00085 0.00000 -0.00094 -0.00467 D34 -3.14004 -0.00001 -0.00035 -0.00046 -0.00089 -3.14093 D35 3.13398 0.00001 0.00021 -0.00035 -0.00005 3.13392 D36 -0.00234 0.00001 0.00072 -0.00081 0.00000 -0.00234 D37 -0.00848 0.00005 0.00583 -0.00048 0.00528 -0.00320 D38 3.13222 0.00006 0.00545 0.00037 0.00591 3.13813 D39 3.13443 0.00010 0.00349 0.00176 0.00517 3.13960 D40 -0.00806 0.00012 0.00312 0.00262 0.00580 -0.00226 D41 1.50214 -0.00002 0.00684 0.00183 0.00807 1.51020 D42 -1.64035 -0.00001 0.00646 0.00269 0.00870 -1.63166 D43 0.47527 -0.00010 0.07761 0.00112 0.07961 0.55488 D44 -1.63844 -0.00019 0.08103 0.00171 0.08178 -1.55666 D45 2.57966 -0.00016 0.07876 0.00180 0.08115 2.66081 D46 0.00017 -0.00009 -0.01082 -0.00111 -0.01210 -0.01193 D47 -3.14089 -0.00008 -0.01200 -0.00133 -0.01319 3.12910 D48 -3.14057 -0.00010 -0.01046 -0.00193 -0.01271 3.12991 D49 0.00156 -0.00009 -0.01164 -0.00215 -0.01380 -0.01224 D50 0.42276 -0.00003 -0.05665 -0.00187 -0.06062 0.36214 D51 1.98720 -0.00003 -0.03170 -0.00155 -0.03415 1.95306 Item Value Threshold Converged? Maximum Force 0.000556 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.316249 0.001800 NO RMS Displacement 0.044544 0.001200 NO Predicted change in Energy=-5.679743D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.432078 -0.475849 -0.058153 2 6 0 0.036143 -0.600607 -0.070165 3 6 0 0.825989 0.655212 0.040092 4 6 0 0.072603 1.919634 0.103694 5 6 0 -1.273622 1.952098 0.096407 6 6 0 -2.048215 0.719114 0.020227 7 1 0 -1.999355 -1.405899 -0.119366 8 1 0 0.663355 2.834340 0.158458 9 1 0 -1.827976 2.888493 0.146738 10 1 0 -3.133826 0.808161 0.030069 11 6 0 2.168787 0.667243 0.085334 12 1 0 2.778158 -0.223670 0.050024 13 6 0 0.607897 -1.811406 -0.180326 14 1 0 0.043352 -2.728883 -0.260439 15 16 0 -1.621854 0.564755 -3.767873 16 8 0 -1.668273 1.949301 -4.010818 17 8 0 -2.534360 -0.486813 -3.565434 18 1 0 1.675857 -1.971519 -0.195410 19 1 0 2.751885 1.572578 0.165874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473561 0.000000 3 C 2.527414 1.487647 0.000000 4 C 2.833479 2.526494 1.473228 0.000000 5 C 2.438016 2.873940 2.468492 1.346636 0.000000 6 C 1.346738 2.468680 2.874983 2.438459 1.458097 7 H 1.091120 2.189559 3.500882 3.924530 3.442294 8 H 3.923660 3.499217 2.188392 1.090262 2.129338 9 H 3.393747 3.961793 3.470223 2.133715 1.089348 10 H 2.133638 3.470357 3.962781 3.394405 2.184801 11 C 3.780671 2.485919 1.343613 2.441886 3.674391 12 H 4.219169 2.770410 2.140910 3.452052 4.599243 13 C 2.441339 1.343530 2.486031 3.779930 4.216711 14 H 2.700736 2.136777 3.486393 4.662849 4.875791 15 S 3.857576 4.216641 4.527771 4.438008 4.120515 16 O 4.643350 4.993577 4.930100 4.467745 4.126143 17 O 3.676434 4.340200 5.059247 5.103895 4.576770 18 H 3.451830 2.140969 2.770821 4.219118 4.917250 19 H 4.663882 3.486216 2.136927 2.702382 4.043955 6 7 8 9 10 6 C 0.000000 7 H 2.130153 0.000000 8 H 3.441787 5.014662 0.000000 9 H 2.184197 4.306041 2.491947 0.000000 10 H 1.089302 2.492271 4.305865 2.458992 0.000000 11 C 4.217823 4.659745 2.639693 4.572946 5.304773 12 H 4.917683 4.924529 3.719620 5.559801 6.001386 13 C 3.674055 2.639302 4.658412 5.303725 4.572405 14 H 4.042538 2.437795 5.613317 5.934862 4.763354 15 S 3.815142 4.163843 5.078313 4.557019 4.095079 16 O 4.231671 5.148823 4.858255 4.265309 4.447338 17 O 3.814126 3.606430 5.926449 5.066744 3.868328 18 H 4.599426 3.719260 4.924090 6.001136 5.559723 19 H 4.877558 5.614888 2.440094 4.765200 5.936698 11 12 13 14 15 11 C 0.000000 12 H 1.079957 0.000000 13 C 2.941199 2.698888 0.000000 14 H 4.021281 3.721779 1.080228 0.000000 15 S 5.406169 5.878610 4.846486 5.091469 0.000000 16 O 5.757183 6.401796 5.830655 6.235416 1.406465 17 O 6.064614 6.431456 4.804923 4.753364 1.406927 18 H 2.699048 2.080932 1.080001 1.800806 5.483619 19 H 1.079871 1.800172 4.020931 5.101025 5.968221 16 17 18 19 16 O 0.000000 17 O 2.623571 0.000000 18 H 6.411971 5.593509 0.000000 19 H 6.092986 6.790297 3.721422 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.783828 0.717892 1.399223 2 6 0 -1.608364 0.893210 0.190594 3 6 0 -2.017558 -0.337811 -0.537584 4 6 0 -1.523399 -1.623484 -0.014848 5 6 0 -0.760393 -1.700587 1.092088 6 6 0 -0.385524 -0.496468 1.823945 7 1 0 -0.507497 1.627282 1.935128 8 1 0 -1.809080 -2.515977 -0.572086 9 1 0 -0.399095 -2.653056 1.478023 10 1 0 0.223039 -0.623070 2.718486 11 6 0 -2.805481 -0.310225 -1.625569 12 1 0 -3.205460 0.596998 -2.053669 13 6 0 -1.957233 2.126226 -0.213183 14 1 0 -1.665645 3.025951 0.308702 15 16 0 2.476792 0.207971 -0.598084 16 8 0 2.839109 -1.128903 -0.842290 17 8 0 2.717561 1.188392 0.381839 18 1 0 -2.558604 2.323273 -1.088356 19 1 0 -3.109006 -1.197365 -2.161273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3238967 0.5598375 0.5267976 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 319.7311422889 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999736 0.022496 -0.004248 0.001866 Ang= 2.63 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) = -0.138844893794E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138715 0.000157758 0.000014032 2 6 0.000020080 -0.000069124 0.000022570 3 6 0.000137336 -0.000123189 -0.000001125 4 6 -0.000022315 -0.000094674 -0.000213532 5 6 -0.000189136 0.000202444 0.000073087 6 6 -0.000034253 -0.000080699 -0.000038185 7 1 0.000064787 0.000048428 -0.000044692 8 1 0.000062148 -0.000041788 0.000104335 9 1 -0.000042852 -0.000002933 -0.000042199 10 1 -0.000043341 0.000015914 0.000032304 11 6 -0.000078831 0.000028058 0.000030063 12 1 -0.000007218 -0.000005034 -0.000005961 13 6 -0.000013226 -0.000026684 0.000002466 14 1 0.000015643 0.000018845 -0.000002440 15 16 -0.000035074 -0.000066454 -0.000053968 16 8 -0.000033435 -0.000069947 0.000073659 17 8 0.000074491 0.000128356 0.000052727 18 1 0.000002864 -0.000000191 -0.000001544 19 1 -0.000016383 -0.000019087 -0.000001597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213532 RMS 0.000074593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168705 RMS 0.000048828 Search for a local minimum. Step number 40 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 DE= -1.13D-05 DEPred=-5.68D-06 R= 1.99D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 2.4315D+00 9.3547D-01 Trust test= 1.99D+00 RLast= 3.12D-01 DXMaxT set to 1.45D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 -1 1 1 0 0 0 -1 0 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00014 0.00062 0.00093 0.00855 0.01533 Eigenvalues --- 0.01649 0.01757 0.01949 0.02020 0.02157 Eigenvalues --- 0.02281 0.02371 0.02643 0.02914 0.03662 Eigenvalues --- 0.04152 0.04437 0.06231 0.07995 0.09554 Eigenvalues --- 0.10779 0.12261 0.13915 0.15912 0.15983 Eigenvalues --- 0.16003 0.16061 0.16077 0.16652 0.19333 Eigenvalues --- 0.23596 0.24984 0.25121 0.33643 0.33720 Eigenvalues --- 0.33745 0.33874 0.36372 0.37158 0.37161 Eigenvalues --- 0.37228 0.38705 0.40970 0.42205 0.42854 Eigenvalues --- 0.47509 0.48296 0.55011 0.64550 0.77722 Eigenvalues --- 0.82157 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-5.65310398D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04540 -0.19087 0.42235 -0.58101 0.30413 Iteration 1 RMS(Cart)= 0.00938135 RMS(Int)= 0.00019656 Iteration 2 RMS(Cart)= 0.00005919 RMS(Int)= 0.00019138 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78463 -0.00004 0.00006 -0.00013 0.00002 2.78465 R2 2.54497 0.00002 -0.00007 -0.00004 -0.00019 2.54477 R3 2.06192 -0.00007 0.00006 -0.00025 -0.00019 2.06173 R4 7.28976 -0.00005 -0.00754 0.00181 -0.00591 7.28385 R5 2.81125 -0.00011 -0.00014 -0.00007 -0.00012 2.81113 R6 2.53890 0.00001 0.00005 -0.00005 0.00000 2.53890 R7 2.78400 0.00009 -0.00014 0.00039 0.00025 2.78425 R8 2.53906 -0.00010 -0.00001 -0.00008 -0.00009 2.53897 R9 2.54477 0.00017 0.00015 0.00009 0.00029 2.54506 R10 2.06030 0.00000 0.00007 0.00000 0.00006 2.06036 R11 8.44281 -0.00003 -0.00235 0.00256 0.00033 8.44314 R12 2.75540 -0.00002 0.00025 -0.00017 0.00005 2.75545 R13 2.05857 0.00002 -0.00004 0.00001 -0.00003 2.05854 R14 2.05848 0.00004 -0.00004 0.00011 0.00006 2.05855 R15 2.04082 0.00000 -0.00003 0.00004 0.00001 2.04084 R16 2.04066 -0.00002 0.00001 -0.00004 -0.00003 2.04063 R17 2.04134 -0.00002 -0.00003 -0.00007 -0.00010 2.04124 R18 2.04091 0.00000 0.00000 0.00002 0.00001 2.04092 R19 2.65783 -0.00007 0.00003 0.00001 0.00001 2.65784 R20 2.65871 -0.00014 0.00011 -0.00022 -0.00011 2.65860 A1 2.13110 0.00014 0.00018 0.00064 0.00072 2.13182 A2 2.03241 -0.00008 -0.00019 -0.00035 -0.00042 2.03199 A3 1.63486 0.00006 0.00580 0.00166 0.00738 1.64224 A4 2.11967 -0.00006 0.00001 -0.00029 -0.00030 2.11937 A5 1.36342 -0.00003 -0.00489 -0.00048 -0.00565 1.35777 A6 1.72178 -0.00002 -0.00088 -0.00128 -0.00183 1.71995 A7 2.04535 -0.00006 0.00001 -0.00052 -0.00043 2.04491 A8 2.09553 0.00004 -0.00006 0.00026 0.00016 2.09570 A9 2.14230 0.00003 0.00005 0.00026 0.00027 2.14257 A10 2.04452 -0.00001 -0.00008 -0.00009 -0.00021 2.04431 A11 2.14203 0.00001 0.00003 0.00008 0.00013 2.14215 A12 2.09663 0.00000 0.00005 0.00001 0.00008 2.09671 A13 2.13139 0.00010 0.00012 0.00053 0.00052 2.13191 A14 2.03213 -0.00008 -0.00004 -0.00049 -0.00043 2.03170 A15 1.73676 0.00005 0.00391 0.00019 0.00395 1.74071 A16 2.11967 -0.00001 -0.00008 -0.00003 -0.00010 2.11957 A17 1.16508 -0.00002 -0.00337 0.00020 -0.00312 1.16196 A18 1.82536 0.00005 -0.00111 0.00112 0.00014 1.82549 A19 2.10711 -0.00015 -0.00003 -0.00061 -0.00051 2.10660 A20 2.12846 0.00011 0.00012 0.00051 0.00056 2.12902 A21 2.04762 0.00003 -0.00009 0.00010 -0.00006 2.04756 A22 2.10634 -0.00001 -0.00023 0.00003 -0.00020 2.10614 A23 2.12823 0.00002 0.00022 0.00003 0.00026 2.12849 A24 2.04861 -0.00001 0.00001 -0.00006 -0.00006 2.04855 A25 2.15967 -0.00001 -0.00002 -0.00006 -0.00008 2.15959 A26 2.15275 0.00000 -0.00008 0.00005 -0.00003 2.15272 A27 1.97075 0.00001 0.00010 0.00001 0.00011 1.97086 A28 2.15209 0.00001 -0.00003 0.00006 0.00003 2.15212 A29 2.15984 0.00000 -0.00008 -0.00004 -0.00012 2.15972 A30 1.97125 0.00000 0.00011 -0.00002 0.00009 1.97134 A31 2.01894 0.00002 0.00466 -0.00005 0.00411 2.02304 A32 1.25762 -0.00006 0.00446 -0.00033 0.00474 1.26235 A33 2.40271 0.00000 -0.00162 0.00005 -0.00185 2.40086 A34 1.39136 -0.00003 0.00083 0.00141 0.00139 1.39275 D1 0.02399 0.00000 0.00161 0.00057 0.00221 0.02620 D2 -3.11508 0.00000 0.00175 0.00037 0.00222 -3.11286 D3 -3.12073 -0.00001 0.00155 0.00035 0.00183 -3.11890 D4 0.02338 -0.00001 0.00170 0.00016 0.00184 0.02522 D5 1.39005 0.00000 -0.00047 0.00100 0.00012 1.39016 D6 -1.74903 0.00000 -0.00033 0.00080 0.00013 -1.74890 D7 0.00067 0.00001 0.00040 -0.00013 0.00030 0.00098 D8 -3.14033 0.00002 0.00037 0.00057 0.00086 -3.13947 D9 -3.13763 0.00002 0.00047 0.00009 0.00070 -3.13693 D10 0.00454 0.00002 0.00043 0.00080 0.00126 0.00581 D11 -1.51532 -0.00001 -0.00338 -0.00166 -0.00481 -1.52013 D12 1.62685 -0.00001 -0.00341 -0.00096 -0.00425 1.62260 D13 -1.66777 -0.00006 0.01293 0.00526 0.01820 -1.64957 D14 2.26013 -0.00004 0.01335 0.00532 0.01842 2.27856 D15 0.46245 0.00007 0.01197 0.00559 0.01769 0.48014 D16 -1.89283 0.00009 0.01239 0.00566 0.01792 -1.87492 D17 2.56526 0.00001 0.01174 0.00547 0.01740 2.58266 D18 0.20998 0.00003 0.01217 0.00554 0.01762 0.22760 D19 -0.03684 -0.00001 -0.00237 -0.00086 -0.00332 -0.04015 D20 3.10184 -0.00001 -0.00211 -0.00171 -0.00384 3.09800 D21 3.10216 -0.00001 -0.00252 -0.00066 -0.00332 3.09884 D22 -0.04235 -0.00001 -0.00226 -0.00151 -0.00384 -0.04620 D23 -0.00319 0.00000 -0.00040 0.00023 -0.00021 -0.00340 D24 3.14154 0.00000 -0.00014 0.00005 -0.00012 3.14141 D25 3.14107 0.00000 -0.00025 0.00002 -0.00020 3.14087 D26 0.00261 0.00000 0.00001 -0.00016 -0.00011 0.00250 D27 0.02772 0.00002 0.00125 0.00083 0.00215 0.02987 D28 -3.11501 -0.00004 0.00175 -0.00074 0.00109 -3.11393 D29 -1.16693 0.00002 0.00294 0.00051 0.00347 -1.16346 D30 -3.11103 0.00002 0.00100 0.00165 0.00266 -3.10838 D31 0.02942 -0.00003 0.00150 0.00008 0.00159 0.03101 D32 1.97751 0.00002 0.00269 0.00133 0.00397 1.98148 D33 -0.00467 0.00001 -0.00014 0.00053 0.00035 -0.00432 D34 -3.14093 0.00000 -0.00022 0.00051 0.00025 -3.14068 D35 3.13392 0.00000 0.00012 -0.00034 -0.00019 3.13374 D36 -0.00234 0.00000 0.00004 -0.00036 -0.00028 -0.00262 D37 -0.00320 -0.00001 0.00078 -0.00039 0.00037 -0.00283 D38 3.13813 0.00000 0.00082 -0.00008 0.00078 3.13891 D39 3.13960 0.00005 0.00025 0.00125 0.00148 3.14108 D40 -0.00226 0.00005 0.00030 0.00156 0.00189 -0.00037 D41 1.51020 -0.00001 0.00358 -0.00027 0.00311 1.51331 D42 -1.63166 0.00000 0.00363 0.00004 0.00352 -1.62814 D43 0.55488 0.00000 0.00906 0.00431 0.01331 0.56819 D44 -1.55666 -0.00009 0.01063 0.00383 0.01414 -1.54252 D45 2.66081 -0.00006 0.01030 0.00424 0.01449 2.67530 D46 -0.01193 0.00000 -0.00167 0.00003 -0.00168 -0.01362 D47 3.12910 -0.00001 -0.00164 -0.00064 -0.00222 3.12689 D48 3.12991 -0.00001 -0.00171 -0.00027 -0.00207 3.12784 D49 -0.01224 -0.00002 -0.00167 -0.00094 -0.00261 -0.01484 D50 0.36214 -0.00002 -0.00557 -0.00342 -0.00999 0.35215 D51 1.95306 -0.00008 0.00550 -0.00396 0.00104 1.95410 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.061296 0.001800 NO RMS Displacement 0.009374 0.001200 NO Predicted change in Energy=-9.509259D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428178 -0.477408 -0.061132 2 6 0 0.040113 -0.601745 -0.070021 3 6 0 0.828782 0.654536 0.042528 4 6 0 0.074169 1.918645 0.100681 5 6 0 -1.272187 1.950766 0.089081 6 6 0 -2.045636 0.716973 0.013893 7 1 0 -1.994613 -1.407863 -0.122213 8 1 0 0.664447 2.833654 0.156130 9 1 0 -1.827430 2.886859 0.134665 10 1 0 -3.131365 0.805163 0.022196 11 6 0 2.171259 0.667389 0.095065 12 1 0 2.781250 -0.223274 0.064182 13 6 0 0.612646 -1.812238 -0.179481 14 1 0 0.048744 -2.729923 -0.261053 15 16 0 -1.638430 0.565395 -3.765878 16 8 0 -1.666408 1.949499 -4.014138 17 8 0 -2.566796 -0.471585 -3.560728 18 1 0 1.680734 -1.971729 -0.192408 19 1 0 2.753366 1.573168 0.177562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473573 0.000000 3 C 2.527036 1.487585 0.000000 4 C 2.832720 2.526394 1.473361 0.000000 5 C 2.437812 2.874501 2.469099 1.346789 0.000000 6 C 1.346636 2.469090 2.875238 2.438262 1.458123 7 H 1.091021 2.189214 3.500312 3.923671 3.441938 8 H 3.922934 3.498986 2.188256 1.090295 2.129445 9 H 3.393528 3.962319 3.470910 2.134168 1.089331 10 H 2.133724 3.470759 3.963062 3.394326 2.184816 11 C 3.780331 2.485908 1.343566 2.442019 3.674835 12 H 4.218954 2.770394 2.140830 3.452164 4.599720 13 C 2.441463 1.343529 2.486157 3.779939 4.217218 14 H 2.700942 2.136752 3.486428 4.662690 4.876095 15 S 3.854450 4.223633 4.538616 4.440108 4.112675 16 O 4.644663 4.997712 4.935529 4.467919 4.122114 17 O 3.680171 4.358664 5.077554 5.108211 4.567812 18 H 3.451892 2.140905 2.770972 4.219237 4.917820 19 H 4.663383 3.486156 2.136853 2.702473 4.044191 6 7 8 9 10 6 C 0.000000 7 H 2.129802 0.000000 8 H 3.441674 5.013835 0.000000 9 H 2.184171 4.305644 2.492538 0.000000 10 H 1.089337 2.492096 4.305915 2.458933 0.000000 11 C 4.217967 4.659224 2.639491 4.573525 5.304914 12 H 4.917867 4.924110 3.719424 5.560380 6.001538 13 C 3.674338 2.639052 4.658286 5.304165 4.572645 14 H 4.042661 2.437709 5.613066 5.935053 4.763419 15 S 3.804663 4.158955 5.082360 4.543032 4.078706 16 O 4.229418 5.150406 4.858575 4.256423 4.443827 17 O 3.802919 3.609349 5.931321 5.047944 3.845279 18 H 4.599729 3.719012 4.924025 6.001672 5.559989 19 H 4.877527 5.614242 2.439849 4.765639 5.936668 11 12 13 14 15 11 C 0.000000 12 H 1.079964 0.000000 13 C 2.941632 2.699449 0.000000 14 H 4.021643 3.722318 1.080177 0.000000 15 S 5.425036 5.901265 4.856205 5.097988 0.000000 16 O 5.766893 6.413681 5.835182 6.238941 1.406470 17 O 6.091901 6.465542 4.831049 4.777970 1.406868 18 H 2.699667 2.081843 1.080008 1.800822 5.497594 19 H 1.079857 1.800233 4.021336 5.101368 5.987837 16 17 18 19 16 O 0.000000 17 O 2.622581 0.000000 18 H 6.417555 5.624724 0.000000 19 H 6.102981 6.816154 3.722058 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.780407 0.737570 1.385720 2 6 0 -1.613644 0.895093 0.180599 3 6 0 -2.025431 -0.346683 -0.527450 4 6 0 -1.521427 -1.623671 0.007412 5 6 0 -0.749362 -1.684317 1.109265 6 6 0 -0.374544 -0.469552 1.823395 7 1 0 -0.503658 1.654651 1.907926 8 1 0 -1.808548 -2.524148 -0.536137 9 1 0 -0.380213 -2.630208 1.503803 10 1 0 0.239803 -0.582553 2.715843 11 6 0 -2.824380 -0.336238 -1.607608 12 1 0 -3.231927 0.563895 -2.043486 13 6 0 -1.967549 2.121843 -0.237615 14 1 0 -1.674159 3.029120 0.269883 15 16 0 2.479053 0.203971 -0.601231 16 8 0 2.836373 -1.133768 -0.848085 17 8 0 2.731073 1.182167 0.378001 18 1 0 -2.575266 2.305694 -1.111283 19 1 0 -3.129984 -1.231438 -2.128485 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3290149 0.5580902 0.5252066 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 319.6772674758 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.005806 -0.001397 -0.000397 Ang= 0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138855067734E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000144335 -0.000025325 -0.000032523 2 6 -0.000021612 -0.000014894 0.000019782 3 6 0.000012654 -0.000046427 0.000023513 4 6 -0.000119262 -0.000045624 -0.000142846 5 6 0.000027882 0.000111250 0.000033990 6 6 -0.000031013 0.000058696 -0.000006206 7 1 0.000014015 -0.000016652 -0.000018302 8 1 0.000041379 -0.000033223 0.000053526 9 1 0.000007400 0.000000258 -0.000006458 10 1 -0.000034388 -0.000004289 0.000000349 11 6 -0.000056017 0.000022407 0.000019830 12 1 -0.000001239 -0.000002358 -0.000001605 13 6 -0.000004892 0.000014295 0.000002012 14 1 0.000011553 0.000003306 -0.000001675 15 16 -0.000005048 0.000002044 -0.000083688 16 8 0.000014494 0.000032518 0.000056963 17 8 0.000002034 -0.000039231 0.000092186 18 1 -0.000000289 -0.000004441 -0.000004366 19 1 -0.000001986 -0.000012311 -0.000004481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144335 RMS 0.000045103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113726 RMS 0.000029343 Search for a local minimum. Step number 41 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 DE= -1.02D-06 DEPred=-9.51D-07 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.48D-02 DXNew= 2.4315D+00 1.6450D-01 Trust test= 1.07D+00 RLast= 5.48D-02 DXMaxT set to 1.45D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 -1 1 1 0 0 0 -1 0 1 0 -1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00014 0.00059 0.00104 0.00857 0.01496 Eigenvalues --- 0.01648 0.01715 0.01940 0.02022 0.02157 Eigenvalues --- 0.02280 0.02355 0.02578 0.02950 0.03656 Eigenvalues --- 0.04152 0.04437 0.06145 0.08038 0.09476 Eigenvalues --- 0.10763 0.12141 0.13919 0.15283 0.15979 Eigenvalues --- 0.16000 0.16062 0.16077 0.16111 0.19235 Eigenvalues --- 0.23557 0.24999 0.25123 0.33642 0.33704 Eigenvalues --- 0.33840 0.33909 0.36321 0.37158 0.37162 Eigenvalues --- 0.37227 0.38662 0.41126 0.42401 0.42972 Eigenvalues --- 0.47425 0.50964 0.55921 0.64580 0.77817 Eigenvalues --- 0.81678 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-2.07955353D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23677 -0.17949 -0.13371 0.05409 0.02233 Iteration 1 RMS(Cart)= 0.00124091 RMS(Int)= 0.00007828 Iteration 2 RMS(Cart)= 0.00000174 RMS(Int)= 0.00007826 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78465 -0.00007 -0.00001 -0.00011 -0.00014 2.78450 R2 2.54477 0.00011 0.00002 0.00012 0.00020 2.54497 R3 2.06173 0.00001 -0.00005 0.00003 -0.00002 2.06171 R4 7.28385 -0.00004 -0.00224 0.00209 -0.00012 7.28373 R5 2.81113 -0.00007 -0.00008 -0.00009 -0.00022 2.81091 R6 2.53890 -0.00001 0.00000 0.00000 0.00000 2.53890 R7 2.78425 0.00000 0.00002 0.00005 0.00006 2.78431 R8 2.53897 -0.00006 -0.00004 -0.00001 -0.00005 2.53892 R9 2.54506 -0.00004 0.00003 -0.00017 -0.00014 2.54492 R10 2.06036 0.00000 0.00002 -0.00002 0.00000 2.06036 R11 8.44314 -0.00002 -0.00570 0.00517 -0.00056 8.44258 R12 2.75545 0.00002 0.00010 -0.00002 0.00014 2.75559 R13 2.05854 0.00000 -0.00003 -0.00002 -0.00006 2.05848 R14 2.05855 0.00003 0.00001 0.00008 0.00009 2.05864 R15 2.04084 0.00000 0.00000 0.00001 0.00001 2.04084 R16 2.04063 -0.00001 -0.00002 -0.00002 -0.00003 2.04060 R17 2.04124 -0.00001 -0.00003 -0.00001 -0.00004 2.04120 R18 2.04092 0.00000 0.00000 -0.00001 0.00000 2.04092 R19 2.65784 0.00003 -0.00001 0.00002 0.00000 2.65784 R20 2.65860 0.00004 -0.00002 0.00007 0.00005 2.65865 A1 2.13182 0.00003 0.00008 0.00022 0.00025 2.13207 A2 2.03199 -0.00003 -0.00014 -0.00013 -0.00030 2.03169 A3 1.64224 0.00004 -0.00079 0.00121 0.00051 1.64275 A4 2.11937 0.00000 0.00006 -0.00009 0.00005 2.11942 A5 1.35777 -0.00003 0.00108 -0.00092 0.00025 1.35802 A6 1.71995 -0.00001 -0.00036 -0.00015 -0.00062 1.71933 A7 2.04491 -0.00003 -0.00007 -0.00023 -0.00026 2.04466 A8 2.09570 0.00003 0.00003 0.00014 0.00015 2.09585 A9 2.14257 0.00000 0.00003 0.00009 0.00010 2.14267 A10 2.04431 0.00003 -0.00002 0.00003 0.00006 2.04438 A11 2.14215 -0.00001 -0.00001 0.00005 0.00002 2.14217 A12 2.09671 -0.00002 0.00002 -0.00008 -0.00008 2.09663 A13 2.13191 0.00005 0.00012 0.00021 0.00032 2.13223 A14 2.03170 -0.00005 -0.00018 -0.00024 -0.00045 2.03126 A15 1.74071 0.00003 -0.00132 0.00088 -0.00033 1.74039 A16 2.11957 0.00000 0.00006 0.00002 0.00012 2.11969 A17 1.16196 -0.00001 0.00116 -0.00093 0.00023 1.16219 A18 1.82549 0.00003 0.00059 0.00049 0.00100 1.82650 A19 2.10660 -0.00006 -0.00015 -0.00021 -0.00039 2.10621 A20 2.12902 0.00003 0.00019 0.00002 0.00022 2.12925 A21 2.04756 0.00004 -0.00004 0.00019 0.00016 2.04773 A22 2.10614 -0.00001 -0.00001 -0.00004 -0.00001 2.10613 A23 2.12849 0.00000 0.00010 -0.00007 0.00001 2.12850 A24 2.04855 0.00001 -0.00008 0.00011 0.00000 2.04856 A25 2.15959 -0.00001 -0.00002 -0.00002 -0.00004 2.15955 A26 2.15272 0.00001 -0.00002 0.00008 0.00006 2.15278 A27 1.97086 0.00000 0.00004 -0.00006 -0.00001 1.97085 A28 2.15212 0.00001 -0.00001 0.00006 0.00005 2.15218 A29 2.15972 0.00000 -0.00004 0.00003 -0.00001 2.15971 A30 1.97134 -0.00001 0.00005 -0.00010 -0.00005 1.97129 A31 2.02304 0.00002 -0.00157 0.00072 -0.00067 2.02237 A32 1.26235 -0.00008 0.00104 -0.00157 -0.00070 1.26165 A33 2.40086 0.00005 -0.00032 0.00031 0.00016 2.40102 A34 1.39275 -0.00002 0.00163 -0.00062 0.00137 1.39412 D1 0.02620 0.00000 -0.00019 0.00054 0.00034 0.02654 D2 -3.11286 0.00000 -0.00036 0.00066 0.00026 -3.11260 D3 -3.11890 0.00000 -0.00023 0.00064 0.00045 -3.11845 D4 0.02522 0.00000 -0.00040 0.00077 0.00037 0.02559 D5 1.39016 -0.00001 0.00056 0.00020 0.00094 1.39110 D6 -1.74890 -0.00001 0.00039 0.00032 0.00086 -1.74804 D7 0.00098 0.00001 0.00036 -0.00018 0.00018 0.00116 D8 -3.13947 0.00001 0.00051 -0.00011 0.00044 -3.13903 D9 -3.13693 0.00001 0.00041 -0.00029 0.00006 -3.13686 D10 0.00581 0.00001 0.00055 -0.00022 0.00033 0.00613 D11 -1.52013 -0.00002 0.00061 -0.00100 -0.00054 -1.52067 D12 1.62260 -0.00002 0.00075 -0.00093 -0.00027 1.62233 D13 -1.64957 0.00000 0.00244 0.00066 0.00293 -1.64663 D14 2.27856 -0.00002 0.00216 0.00086 0.00304 2.28159 D15 0.48014 0.00003 0.00242 0.00067 0.00307 0.48322 D16 -1.87492 0.00000 0.00214 0.00088 0.00318 -1.87174 D17 2.58266 0.00002 0.00283 0.00056 0.00324 2.58590 D18 0.22760 0.00000 0.00254 0.00076 0.00334 0.23094 D19 -0.04015 -0.00001 0.00003 -0.00063 -0.00058 -0.04074 D20 3.09800 -0.00001 0.00004 -0.00061 -0.00059 3.09741 D21 3.09884 -0.00001 0.00021 -0.00076 -0.00050 3.09833 D22 -0.04620 -0.00001 0.00021 -0.00074 -0.00051 -0.04671 D23 -0.00340 0.00000 0.00013 -0.00006 0.00009 -0.00331 D24 3.14141 0.00000 0.00011 -0.00015 -0.00002 3.14139 D25 3.14087 0.00000 -0.00004 0.00007 0.00001 3.14088 D26 0.00250 0.00000 -0.00007 -0.00001 -0.00010 0.00239 D27 0.02987 0.00002 -0.00006 0.00043 0.00035 0.03022 D28 -3.11393 -0.00002 -0.00046 -0.00002 -0.00052 -3.11445 D29 -1.16346 0.00002 -0.00059 0.00100 0.00029 -1.16316 D30 -3.10838 0.00001 -0.00007 0.00040 0.00036 -3.10802 D31 0.03101 -0.00002 -0.00047 -0.00004 -0.00051 0.03050 D32 1.98148 0.00002 -0.00060 0.00098 0.00030 1.98178 D33 -0.00432 0.00000 0.00007 -0.00006 0.00003 -0.00429 D34 -3.14068 0.00000 0.00004 -0.00010 -0.00004 -3.14072 D35 3.13374 0.00000 0.00008 -0.00004 0.00002 3.13376 D36 -0.00262 0.00000 0.00005 -0.00008 -0.00005 -0.00267 D37 -0.00283 -0.00001 0.00024 -0.00006 0.00018 -0.00265 D38 3.13891 -0.00001 0.00049 -0.00015 0.00031 3.13922 D39 3.14108 0.00003 0.00066 0.00041 0.00109 -3.14101 D40 -0.00037 0.00002 0.00092 0.00032 0.00123 0.00086 D41 1.51331 0.00000 -0.00071 0.00035 -0.00023 1.51307 D42 -1.62814 0.00000 -0.00045 0.00027 -0.00010 -1.62824 D43 0.56819 -0.00001 0.00187 0.00033 0.00230 0.57049 D44 -1.54252 -0.00005 0.00139 0.00039 0.00183 -1.54069 D45 2.67530 -0.00004 0.00137 0.00060 0.00203 2.67734 D46 -0.01362 0.00000 -0.00039 -0.00007 -0.00046 -0.01407 D47 3.12689 0.00000 -0.00053 -0.00014 -0.00071 3.12618 D48 3.12784 0.00000 -0.00064 0.00001 -0.00059 3.12726 D49 -0.01484 0.00000 -0.00078 -0.00006 -0.00084 -0.01568 D50 0.35215 -0.00002 -0.00156 -0.00058 -0.00188 0.35027 D51 1.95410 -0.00010 -0.00172 -0.00209 -0.00364 1.95046 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.007391 0.001800 NO RMS Displacement 0.001241 0.001200 NO Predicted change in Energy=-2.833041D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427767 -0.477245 -0.061583 2 6 0 0.040436 -0.601715 -0.070408 3 6 0 0.828834 0.654541 0.042780 4 6 0 0.074109 1.918629 0.100667 5 6 0 -1.272161 1.951094 0.088693 6 6 0 -2.045465 0.717123 0.013537 7 1 0 -1.993998 -1.407810 -0.122699 8 1 0 0.664711 2.833369 0.157096 9 1 0 -1.827370 2.887196 0.133793 10 1 0 -3.131255 0.805131 0.022185 11 6 0 2.171248 0.667561 0.096133 12 1 0 2.781337 -0.223046 0.065471 13 6 0 0.613045 -1.812134 -0.180265 14 1 0 0.049262 -2.729825 -0.262308 15 16 0 -1.639881 0.563889 -3.766624 16 8 0 -1.664286 1.948081 -4.014763 17 8 0 -2.570707 -0.470360 -3.558669 18 1 0 1.681143 -1.971553 -0.193172 19 1 0 2.753233 1.573360 0.179067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473496 0.000000 3 C 2.526673 1.487468 0.000000 4 C 2.832343 2.526368 1.473391 0.000000 5 C 2.437955 2.874901 2.469279 1.346714 0.000000 6 C 1.346740 2.469284 2.875129 2.437992 1.458195 7 H 1.091011 2.188937 3.499865 3.923284 3.442088 8 H 3.922556 3.498754 2.187989 1.090295 2.129451 9 H 3.393717 3.962688 3.471088 2.134207 1.089301 10 H 2.133864 3.470938 3.963005 3.394171 2.184922 11 C 3.779995 2.485791 1.343537 2.441964 3.674858 12 H 4.218686 2.770269 2.140781 3.452115 4.599812 13 C 2.441501 1.343527 2.486121 3.779943 4.217609 14 H 2.701115 2.136763 3.486365 4.662671 4.876511 15 S 3.854385 4.224230 4.540301 4.441737 4.113761 16 O 4.643896 4.996546 4.934830 4.467622 4.122150 17 O 3.679126 4.359277 5.078653 5.108137 4.566499 18 H 3.451896 2.140898 2.771005 4.219291 4.918191 19 H 4.663008 3.486037 2.136847 2.702418 4.044088 6 7 8 9 10 6 C 0.000000 7 H 2.129917 0.000000 8 H 3.441535 5.013443 0.000000 9 H 2.184318 4.305883 2.492771 0.000000 10 H 1.089385 2.492278 4.305962 2.459180 0.000000 11 C 4.217813 4.658790 2.638957 4.573526 5.304803 12 H 4.917787 4.923708 3.718894 5.560436 6.001480 13 C 3.674557 2.638838 4.658023 5.304522 4.572837 14 H 4.042947 2.437648 5.612825 5.935450 4.763669 15 S 3.804944 4.158267 5.085004 4.543805 4.078905 16 O 4.229392 5.149647 4.859256 4.256647 4.444691 17 O 3.800875 3.607949 5.932071 5.045791 3.842344 18 H 4.599925 3.718795 4.923727 6.002000 5.560173 19 H 4.877299 5.613790 2.439268 4.765515 5.936496 11 12 13 14 15 11 C 0.000000 12 H 1.079967 0.000000 13 C 2.941646 2.699459 0.000000 14 H 4.021634 3.722313 1.080157 0.000000 15 S 5.427370 5.903506 4.856247 5.097253 0.000000 16 O 5.766326 6.412929 5.833423 6.236984 1.406469 17 O 6.094144 6.468380 4.832210 4.778642 1.406895 18 H 2.699781 2.081970 1.080007 1.800776 5.497929 19 H 1.079841 1.800213 4.021330 5.101340 5.990573 16 17 18 19 16 O 0.000000 17 O 2.622685 0.000000 18 H 6.415604 5.626578 0.000000 19 H 6.102712 6.818490 3.722142 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.779693 0.738058 1.384886 2 6 0 -1.613322 0.895574 0.180128 3 6 0 -2.026202 -0.346374 -0.526736 4 6 0 -1.522205 -1.623301 0.008358 5 6 0 -0.749474 -1.684121 1.109643 6 6 0 -0.374068 -0.469062 1.823108 7 1 0 -0.502508 1.655344 1.906479 8 1 0 -1.810872 -2.523728 -0.534455 9 1 0 -0.380159 -2.629950 1.504095 10 1 0 0.240292 -0.581834 2.715635 11 6 0 -2.826153 -0.336302 -1.606120 12 1 0 -3.233751 0.563741 -2.042143 13 6 0 -1.966628 2.122286 -0.238697 14 1 0 -1.672396 3.029712 0.268003 15 16 0 2.479977 0.204162 -0.601515 16 8 0 2.834599 -1.133824 -0.850897 17 8 0 2.732078 1.179480 0.380602 18 1 0 -2.574606 2.305971 -1.112217 19 1 0 -3.132568 -1.231659 -2.126217 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3292848 0.5579561 0.5251342 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 319.6770577883 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 -0.000102 0.000144 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) = -0.138860343283E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024981 0.000046829 -0.000022903 2 6 -0.000032681 -0.000017217 0.000018545 3 6 0.000010695 0.000007408 0.000017984 4 6 0.000006794 -0.000011418 -0.000073535 5 6 -0.000044976 0.000005711 0.000007833 6 6 0.000013691 -0.000014845 -0.000008944 7 1 -0.000018704 -0.000009468 -0.000016520 8 1 0.000026425 -0.000002967 0.000015057 9 1 0.000005292 -0.000000941 0.000006949 10 1 -0.000001761 -0.000012152 -0.000015325 11 6 -0.000011654 0.000012618 0.000017139 12 1 0.000002482 -0.000003271 0.000000271 13 6 0.000001852 0.000011670 -0.000008836 14 1 0.000003050 -0.000001222 0.000000526 15 16 -0.000020229 -0.000014921 -0.000076050 16 8 0.000009266 0.000021382 0.000056883 17 8 0.000021981 -0.000010573 0.000084909 18 1 0.000001062 -0.000002046 -0.000001192 19 1 0.000002436 -0.000004576 -0.000002791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084909 RMS 0.000024679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101230 RMS 0.000017548 Search for a local minimum. Step number 42 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 DE= -5.28D-07 DEPred=-2.83D-07 R= 1.86D+00 Trust test= 1.86D+00 RLast= 1.02D-02 DXMaxT set to 1.45D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 -1 1 1 0 0 0 -1 0 1 0 -1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00016 0.00059 0.00105 0.00829 0.01308 Eigenvalues --- 0.01573 0.01653 0.01873 0.02022 0.02089 Eigenvalues --- 0.02159 0.02310 0.02466 0.02974 0.03388 Eigenvalues --- 0.04152 0.04433 0.04816 0.06488 0.08640 Eigenvalues --- 0.10416 0.12153 0.13817 0.15958 0.15982 Eigenvalues --- 0.16003 0.16056 0.16080 0.17229 0.19932 Eigenvalues --- 0.24003 0.24984 0.25176 0.33588 0.33754 Eigenvalues --- 0.33821 0.34433 0.36394 0.37151 0.37163 Eigenvalues --- 0.37226 0.37956 0.41259 0.42783 0.43016 Eigenvalues --- 0.47564 0.54470 0.56119 0.65002 0.77926 Eigenvalues --- 0.83821 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-1.65436415D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.15853 -1.00924 -0.19980 0.05565 -0.00513 Iteration 1 RMS(Cart)= 0.00174593 RMS(Int)= 0.00001690 Iteration 2 RMS(Cart)= 0.00000234 RMS(Int)= 0.00001675 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78450 -0.00002 -0.00017 0.00000 -0.00016 2.78434 R2 2.54497 -0.00003 0.00016 -0.00009 0.00008 2.54505 R3 2.06171 0.00002 -0.00005 0.00010 0.00005 2.06176 R4 7.28373 -0.00005 -0.00238 0.00018 -0.00219 7.28154 R5 2.81091 0.00000 -0.00023 0.00003 -0.00020 2.81071 R6 2.53890 0.00000 -0.00001 -0.00002 -0.00002 2.53888 R7 2.78431 -0.00002 0.00014 -0.00001 0.00012 2.78443 R8 2.53892 -0.00001 -0.00007 -0.00003 -0.00009 2.53883 R9 2.54492 0.00004 -0.00009 0.00012 0.00003 2.54495 R10 2.06036 0.00001 0.00000 0.00008 0.00008 2.06044 R11 8.44258 -0.00002 -0.00339 0.00194 -0.00146 8.44113 R12 2.75559 0.00000 0.00009 0.00006 0.00016 2.75575 R13 2.05848 0.00000 -0.00005 -0.00005 -0.00010 2.05838 R14 2.05864 0.00000 0.00013 -0.00003 0.00010 2.05874 R15 2.04084 0.00000 0.00002 0.00000 0.00002 2.04086 R16 2.04060 0.00000 -0.00004 -0.00002 -0.00006 2.04054 R17 2.04120 0.00000 -0.00005 -0.00001 -0.00006 2.04115 R18 2.04092 0.00000 0.00000 0.00000 0.00000 2.04092 R19 2.65784 0.00001 0.00001 -0.00006 -0.00005 2.65779 R20 2.65865 0.00001 0.00004 -0.00008 -0.00004 2.65860 A1 2.13207 0.00001 0.00049 -0.00002 0.00047 2.13254 A2 2.03169 0.00000 -0.00041 0.00010 -0.00032 2.03137 A3 1.64275 0.00003 0.00032 0.00082 0.00115 1.64390 A4 2.11942 -0.00001 -0.00007 -0.00008 -0.00015 2.11927 A5 1.35802 -0.00002 -0.00002 -0.00053 -0.00052 1.35749 A6 1.71933 -0.00001 -0.00015 -0.00044 -0.00063 1.71870 A7 2.04466 0.00000 -0.00040 0.00002 -0.00038 2.04428 A8 2.09585 0.00001 0.00023 0.00003 0.00026 2.09611 A9 2.14267 -0.00001 0.00018 -0.00006 0.00012 2.14280 A10 2.04438 0.00000 0.00001 0.00000 0.00002 2.04440 A11 2.14217 0.00000 0.00007 0.00002 0.00009 2.14226 A12 2.09663 0.00000 -0.00009 -0.00002 -0.00011 2.09652 A13 2.13223 0.00000 0.00048 -0.00004 0.00044 2.13267 A14 2.03126 -0.00002 -0.00057 -0.00011 -0.00068 2.03058 A15 1.74039 0.00003 0.00006 0.00063 0.00071 1.74110 A16 2.11969 0.00001 0.00008 0.00015 0.00023 2.11993 A17 1.16219 -0.00002 -0.00002 -0.00072 -0.00074 1.16145 A18 1.82650 0.00001 0.00115 0.00047 0.00161 1.82810 A19 2.10621 -0.00001 -0.00053 -0.00002 -0.00055 2.10566 A20 2.12925 0.00000 0.00031 0.00001 0.00033 2.12957 A21 2.04773 0.00001 0.00021 0.00001 0.00023 2.04795 A22 2.10613 0.00000 -0.00007 0.00003 -0.00004 2.10609 A23 2.12850 -0.00001 0.00002 -0.00010 -0.00007 2.12842 A24 2.04856 0.00001 0.00005 0.00006 0.00011 2.04867 A25 2.15955 0.00000 -0.00005 -0.00004 -0.00010 2.15945 A26 2.15278 0.00001 0.00008 0.00003 0.00012 2.15290 A27 1.97085 0.00000 -0.00003 0.00001 -0.00002 1.97082 A28 2.15218 0.00000 0.00008 0.00001 0.00008 2.15226 A29 2.15971 0.00000 0.00000 -0.00002 -0.00002 2.15970 A30 1.97129 0.00000 -0.00007 0.00001 -0.00006 1.97123 A31 2.02237 0.00000 -0.00062 0.00016 -0.00039 2.02198 A32 1.26165 -0.00008 -0.00051 -0.00184 -0.00240 1.25925 A33 2.40102 0.00004 -0.00024 0.00030 0.00007 2.40109 A34 1.39412 -0.00001 0.00074 -0.00004 0.00079 1.39491 D1 0.02654 0.00000 0.00028 0.00034 0.00062 0.02716 D2 -3.11260 0.00000 0.00021 0.00056 0.00076 -3.11184 D3 -3.11845 -0.00001 0.00034 0.00018 0.00052 -3.11793 D4 0.02559 0.00000 0.00027 0.00039 0.00066 0.02625 D5 1.39110 -0.00001 0.00041 0.00023 0.00069 1.39179 D6 -1.74804 0.00000 0.00034 0.00045 0.00083 -1.74721 D7 0.00116 0.00000 0.00005 0.00000 0.00005 0.00121 D8 -3.13903 0.00000 0.00039 -0.00014 0.00025 -3.13877 D9 -3.13686 0.00001 -0.00001 0.00018 0.00015 -3.13671 D10 0.00613 0.00001 0.00032 0.00003 0.00036 0.00649 D11 -1.52067 -0.00002 -0.00020 -0.00065 -0.00088 -1.52155 D12 1.62233 -0.00002 0.00014 -0.00080 -0.00068 1.62165 D13 -1.64663 0.00000 0.00107 0.00058 0.00165 -1.64499 D14 2.28159 -0.00001 0.00153 0.00092 0.00245 2.28405 D15 0.48322 0.00001 0.00150 0.00042 0.00192 0.48513 D16 -1.87174 0.00000 0.00195 0.00075 0.00272 -1.86902 D17 2.58590 0.00000 0.00147 0.00038 0.00184 2.58774 D18 0.23094 -0.00001 0.00193 0.00072 0.00265 0.23359 D19 -0.04074 0.00000 -0.00044 -0.00057 -0.00101 -0.04174 D20 3.09741 0.00000 -0.00058 -0.00047 -0.00105 3.09636 D21 3.09833 -0.00001 -0.00037 -0.00080 -0.00115 3.09718 D22 -0.04671 -0.00001 -0.00050 -0.00070 -0.00120 -0.04790 D23 -0.00331 0.00000 0.00012 -0.00018 -0.00005 -0.00336 D24 3.14139 0.00000 -0.00002 -0.00017 -0.00018 3.14121 D25 3.14088 0.00000 0.00005 0.00006 0.00010 3.14098 D26 0.00239 0.00000 -0.00009 0.00006 -0.00003 0.00236 D27 0.03022 0.00001 0.00033 0.00050 0.00082 0.03104 D28 -3.11445 -0.00001 -0.00084 0.00007 -0.00077 -3.11522 D29 -1.16316 0.00002 0.00035 0.00097 0.00129 -1.16187 D30 -3.10802 0.00001 0.00046 0.00040 0.00086 -3.10716 D31 0.03050 -0.00001 -0.00071 -0.00002 -0.00073 0.02977 D32 1.98178 0.00002 0.00048 0.00087 0.00133 1.98312 D33 -0.00429 0.00000 0.00013 -0.00018 -0.00004 -0.00433 D34 -3.14072 0.00000 0.00004 -0.00016 -0.00012 -3.14084 D35 3.13376 0.00000 -0.00001 -0.00008 -0.00009 3.13367 D36 -0.00267 0.00000 -0.00010 -0.00006 -0.00016 -0.00284 D37 -0.00265 -0.00001 0.00001 -0.00016 -0.00015 -0.00280 D38 3.13922 -0.00001 0.00019 -0.00003 0.00014 3.13936 D39 -3.14101 0.00000 0.00123 0.00029 0.00153 -3.13949 D40 0.00086 0.00000 0.00141 0.00041 0.00182 0.00268 D41 1.51307 0.00001 -0.00015 0.00019 0.00006 1.51314 D42 -1.62824 0.00001 0.00003 0.00031 0.00036 -1.62788 D43 0.57049 -0.00001 0.00092 0.00006 0.00097 0.57146 D44 -1.54069 0.00000 0.00042 0.00031 0.00073 -1.53996 D45 2.67734 -0.00001 0.00074 0.00035 0.00109 2.67843 D46 -0.01407 0.00001 -0.00020 -0.00011 -0.00031 -0.01438 D47 3.12618 0.00001 -0.00052 0.00003 -0.00050 3.12568 D48 3.12726 0.00001 -0.00038 -0.00023 -0.00059 3.12667 D49 -0.01568 0.00001 -0.00070 -0.00009 -0.00078 -0.01646 D50 0.35027 0.00000 -0.00083 -0.00031 -0.00108 0.34919 D51 1.95046 -0.00010 -0.00242 -0.00287 -0.00524 1.94521 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.009510 0.001800 NO RMS Displacement 0.001746 0.001200 NO Predicted change in Energy=-5.245399D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427115 -0.477017 -0.062584 2 6 0 0.040973 -0.601847 -0.070932 3 6 0 0.829110 0.654374 0.043076 4 6 0 0.074240 1.918502 0.099878 5 6 0 -1.272025 1.951471 0.087193 6 6 0 -2.045121 0.717265 0.012089 7 1 0 -1.993273 -1.407651 -0.123792 8 1 0 0.665380 2.832858 0.157675 9 1 0 -1.827180 2.887590 0.131357 10 1 0 -3.130989 0.804944 0.020584 11 6 0 2.171404 0.667589 0.098151 12 1 0 2.781576 -0.223005 0.068436 13 6 0 0.613628 -1.812191 -0.181232 14 1 0 0.049973 -2.729864 -0.263961 15 16 0 -1.642186 0.563128 -3.766526 16 8 0 -1.664754 1.947360 -4.014467 17 8 0 -2.574156 -0.469056 -3.553637 18 1 0 1.681734 -1.971562 -0.193965 19 1 0 2.753250 1.573394 0.181589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473409 0.000000 3 C 2.526214 1.487362 0.000000 4 C 2.831779 2.526349 1.473457 0.000000 5 C 2.438040 2.875482 2.469651 1.346729 0.000000 6 C 1.346780 2.469562 2.875085 2.437697 1.458280 7 H 1.091037 2.188669 3.499377 3.922746 3.442152 8 H 3.922030 3.498477 2.187632 1.090336 2.129636 9 H 3.393854 3.963216 3.471444 2.134366 1.089250 10 H 2.133900 3.471135 3.963024 3.394082 2.185110 11 C 3.779589 2.485718 1.343489 2.441902 3.675007 12 H 4.218384 2.770171 2.140692 3.452059 4.600041 13 C 2.441597 1.343515 2.486099 3.779951 4.218161 14 H 2.701419 2.136773 3.486315 4.662647 4.877077 15 S 3.853226 4.224643 4.541883 4.442099 4.112866 16 O 4.642354 4.995941 4.935060 4.466851 4.120420 17 O 3.674673 4.357266 5.077465 5.105155 4.561812 18 H 3.451937 2.140877 2.771046 4.219358 4.918733 19 H 4.662537 3.485955 2.136843 2.702383 4.044094 6 7 8 9 10 6 C 0.000000 7 H 2.129888 0.000000 8 H 3.441473 5.012941 0.000000 9 H 2.184498 4.306017 2.493299 0.000000 10 H 1.089436 2.492152 4.306233 2.459594 0.000000 11 C 4.217695 4.658371 2.638189 4.573640 5.304739 12 H 4.917751 4.923365 3.718138 5.560610 6.001449 13 C 3.674842 2.638728 4.657683 5.305015 4.572995 14 H 4.043306 2.437776 5.612520 5.935972 4.763859 15 S 3.803163 4.156530 5.086835 4.542119 4.076421 16 O 4.227406 5.147948 4.860082 4.254206 4.442588 17 O 3.794949 3.603085 5.930519 5.040260 3.835126 18 H 4.600185 3.718683 4.923320 6.002472 5.560335 19 H 4.877094 5.613321 2.438447 4.765498 5.936388 11 12 13 14 15 11 C 0.000000 12 H 1.079977 0.000000 13 C 2.941773 2.699601 0.000000 14 H 4.021726 3.722430 1.080127 0.000000 15 S 5.430480 5.907166 4.856456 5.096583 0.000000 16 O 5.767802 6.414859 5.832574 6.235623 1.406443 17 O 6.094904 6.470225 4.831055 4.776952 1.406873 18 H 2.700042 2.082296 1.080006 1.800713 5.498754 19 H 1.079809 1.800182 4.021418 5.101397 5.994006 16 17 18 19 16 O 0.000000 17 O 2.622678 0.000000 18 H 6.415073 5.626502 0.000000 19 H 6.104547 6.819440 3.722351 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.778134 0.739142 1.383239 2 6 0 -1.613247 0.895780 0.179501 3 6 0 -2.027192 -0.346927 -0.525181 4 6 0 -1.521612 -1.623219 0.010117 5 6 0 -0.747233 -1.683374 1.110298 6 6 0 -0.371465 -0.467404 1.822194 7 1 0 -0.500526 1.657009 1.903640 8 1 0 -1.812159 -2.523956 -0.531257 9 1 0 -0.376732 -2.628701 1.504699 10 1 0 0.243862 -0.578967 2.714268 11 6 0 -2.829459 -0.338334 -1.602796 12 1 0 -3.238361 0.561138 -2.038802 13 6 0 -1.966705 2.122067 -0.240404 14 1 0 -1.671597 3.030056 0.264712 15 16 0 2.480428 0.204505 -0.602531 16 8 0 2.833745 -1.133701 -0.852434 17 8 0 2.730154 1.177999 0.381969 18 1 0 -2.575645 2.304835 -1.113445 19 1 0 -3.136606 -1.234267 -2.121404 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3301620 0.5580353 0.5251514 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 319.6991329550 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000323 -0.000261 -0.000062 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138868101882E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088586 0.000010561 -0.000025197 2 6 -0.000040031 0.000014211 0.000009963 3 6 -0.000043378 0.000080566 0.000003278 4 6 0.000062896 0.000035811 0.000051982 5 6 0.000006048 -0.000129170 -0.000039892 6 6 0.000043316 -0.000008294 -0.000008323 7 1 -0.000038409 -0.000004692 -0.000011063 8 1 -0.000020177 0.000020988 -0.000047183 9 1 0.000008850 0.000000919 0.000023942 10 1 0.000030186 -0.000008053 -0.000026213 11 6 0.000050033 -0.000015942 0.000012807 12 1 0.000007461 -0.000002309 0.000002313 13 6 0.000011181 0.000008137 -0.000016117 14 1 -0.000010420 -0.000008548 0.000002848 15 16 -0.000006848 -0.000020611 -0.000071776 16 8 0.000008805 0.000042783 0.000051178 17 8 0.000007729 -0.000026680 0.000083991 18 1 0.000002969 0.000001091 0.000002738 19 1 0.000008375 0.000009234 0.000000722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129170 RMS 0.000036500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100401 RMS 0.000026927 Search for a local minimum. Step number 43 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 DE= -7.76D-07 DEPred=-5.25D-07 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.02D-02 DXMaxT set to 1.45D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 -1 1 1 0 0 0 -1 0 1 0 -1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00014 0.00060 0.00104 0.00639 0.00935 Eigenvalues --- 0.01548 0.01652 0.01811 0.01994 0.02038 Eigenvalues --- 0.02159 0.02306 0.02458 0.03021 0.03274 Eigenvalues --- 0.04153 0.04203 0.04443 0.06348 0.08709 Eigenvalues --- 0.10518 0.12343 0.13823 0.15959 0.16000 Eigenvalues --- 0.16050 0.16062 0.16083 0.18128 0.21635 Eigenvalues --- 0.24912 0.25063 0.26744 0.33651 0.33746 Eigenvalues --- 0.33833 0.34632 0.36646 0.37157 0.37169 Eigenvalues --- 0.37228 0.39219 0.41247 0.43052 0.44687 Eigenvalues --- 0.47986 0.54587 0.56344 0.65533 0.78034 Eigenvalues --- 0.89327 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-1.91905253D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.23479 -1.54898 0.16976 0.12514 0.01929 Iteration 1 RMS(Cart)= 0.00239384 RMS(Int)= 0.00001195 Iteration 2 RMS(Cart)= 0.00000445 RMS(Int)= 0.00001109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78434 0.00002 -0.00016 -0.00001 -0.00017 2.78416 R2 2.54505 -0.00009 0.00005 0.00004 0.00009 2.54514 R3 2.06176 0.00002 0.00009 0.00000 0.00010 2.06186 R4 7.28154 -0.00005 -0.00239 -0.00177 -0.00415 7.27739 R5 2.81071 0.00007 -0.00014 0.00001 -0.00013 2.81058 R6 2.53888 0.00000 -0.00003 0.00001 -0.00002 2.53886 R7 2.78443 -0.00005 0.00011 -0.00001 0.00010 2.78453 R8 2.53883 0.00007 -0.00008 0.00003 -0.00005 2.53877 R9 2.54495 0.00000 0.00005 -0.00009 -0.00005 2.54490 R10 2.06044 0.00000 0.00008 -0.00003 0.00006 2.06049 R11 8.44113 -0.00001 -0.00289 0.00103 -0.00187 8.43926 R12 2.75575 -0.00002 0.00012 -0.00005 0.00008 2.75583 R13 2.05838 0.00000 -0.00009 -0.00001 -0.00010 2.05828 R14 2.05874 -0.00003 0.00008 0.00000 0.00008 2.05882 R15 2.04086 0.00001 0.00002 0.00001 0.00003 2.04089 R16 2.04054 0.00001 -0.00006 -0.00001 -0.00006 2.04048 R17 2.04115 0.00001 -0.00004 0.00000 -0.00004 2.04111 R18 2.04092 0.00000 0.00000 0.00000 0.00000 2.04092 R19 2.65779 0.00003 -0.00006 0.00003 -0.00003 2.65777 R20 2.65860 0.00003 -0.00005 0.00000 -0.00005 2.65855 A1 2.13254 -0.00004 0.00043 -0.00005 0.00038 2.13292 A2 2.03137 0.00003 -0.00024 0.00005 -0.00020 2.03117 A3 1.64390 0.00001 -0.00040 0.00151 0.00112 1.64501 A4 2.11927 0.00001 -0.00019 0.00000 -0.00019 2.11909 A5 1.35749 -0.00002 0.00033 -0.00137 -0.00101 1.35648 A6 1.71870 -0.00001 0.00003 -0.00026 -0.00026 1.71844 A7 2.04428 0.00004 -0.00034 0.00002 -0.00033 2.04395 A8 2.09611 -0.00002 0.00026 -0.00001 0.00025 2.09636 A9 2.14280 -0.00002 0.00008 -0.00001 0.00007 2.14287 A10 2.04440 -0.00002 0.00002 -0.00003 0.00000 2.04440 A11 2.14226 0.00000 0.00010 -0.00001 0.00009 2.14235 A12 2.09652 0.00002 -0.00013 0.00004 -0.00009 2.09643 A13 2.13267 -0.00005 0.00038 -0.00001 0.00037 2.13305 A14 2.03058 0.00004 -0.00064 0.00005 -0.00059 2.02998 A15 1.74110 0.00002 0.00033 0.00133 0.00167 1.74277 A16 2.11993 0.00001 0.00025 -0.00004 0.00021 2.12014 A17 1.16145 -0.00004 -0.00045 -0.00151 -0.00195 1.15950 A18 1.82810 -0.00002 0.00165 0.00022 0.00186 1.82996 A19 2.10566 0.00007 -0.00049 0.00005 -0.00044 2.10522 A20 2.12957 -0.00004 0.00024 -0.00002 0.00022 2.12979 A21 2.04795 -0.00003 0.00025 -0.00003 0.00022 2.04817 A22 2.10609 0.00001 -0.00002 0.00000 -0.00002 2.10607 A23 2.12842 -0.00001 -0.00014 0.00003 -0.00011 2.12832 A24 2.04867 0.00000 0.00016 -0.00003 0.00013 2.04880 A25 2.15945 0.00001 -0.00009 0.00000 -0.00009 2.15936 A26 2.15290 0.00000 0.00014 -0.00001 0.00013 2.15303 A27 1.97082 0.00000 -0.00005 0.00001 -0.00004 1.97078 A28 2.15226 -0.00001 0.00008 -0.00002 0.00006 2.15232 A29 2.15970 0.00000 0.00001 0.00000 0.00001 2.15970 A30 1.97123 0.00000 -0.00009 0.00002 -0.00007 1.97116 A31 2.02198 -0.00001 -0.00108 0.00067 -0.00036 2.02162 A32 1.25925 -0.00008 -0.00359 -0.00168 -0.00530 1.25394 A33 2.40109 0.00002 0.00025 -0.00016 0.00009 2.40118 A34 1.39491 0.00001 -0.00008 -0.00038 -0.00039 1.39451 D1 0.02716 0.00000 0.00015 0.00059 0.00074 0.02790 D2 -3.11184 0.00001 0.00035 0.00067 0.00101 -3.11083 D3 -3.11793 -0.00001 0.00004 0.00042 0.00047 -3.11746 D4 0.02625 0.00000 0.00025 0.00050 0.00075 0.02700 D5 1.39179 -0.00001 0.00026 -0.00007 0.00022 1.39201 D6 -1.74721 0.00000 0.00047 0.00000 0.00049 -1.74672 D7 0.00121 -0.00001 -0.00011 -0.00011 -0.00022 0.00099 D8 -3.13877 -0.00001 -0.00005 -0.00013 -0.00017 -3.13895 D9 -3.13671 0.00000 -0.00001 0.00007 0.00005 -3.13666 D10 0.00649 0.00000 0.00006 0.00005 0.00010 0.00659 D11 -1.52155 -0.00002 0.00026 -0.00107 -0.00083 -1.52237 D12 1.62165 -0.00002 0.00033 -0.00109 -0.00077 1.62088 D13 -1.64499 0.00001 -0.00360 0.00095 -0.00265 -1.64763 D14 2.28405 0.00001 -0.00254 0.00172 -0.00082 2.28323 D15 0.48513 -0.00003 -0.00309 0.00065 -0.00244 0.48269 D16 -1.86902 -0.00003 -0.00204 0.00142 -0.00062 -1.86964 D17 2.58774 -0.00002 -0.00326 0.00063 -0.00263 2.58511 D18 0.23359 -0.00002 -0.00221 0.00140 -0.00081 0.23278 D19 -0.04174 0.00000 -0.00027 -0.00078 -0.00105 -0.04280 D20 3.09636 0.00000 -0.00027 -0.00091 -0.00118 3.09518 D21 3.09718 0.00000 -0.00048 -0.00086 -0.00134 3.09585 D22 -0.04790 0.00000 -0.00048 -0.00099 -0.00146 -0.04936 D23 -0.00336 -0.00001 -0.00004 -0.00010 -0.00014 -0.00350 D24 3.14121 0.00000 -0.00019 -0.00009 -0.00027 3.14094 D25 3.14098 0.00000 0.00018 -0.00002 0.00016 3.14113 D26 0.00236 0.00001 0.00003 -0.00001 0.00002 0.00239 D27 0.03104 0.00000 0.00042 0.00055 0.00097 0.03201 D28 -3.11522 0.00002 -0.00112 0.00044 -0.00069 -3.11591 D29 -1.16187 0.00002 0.00078 0.00152 0.00228 -1.15959 D30 -3.10716 0.00000 0.00042 0.00067 0.00109 -3.10607 D31 0.02977 0.00001 -0.00113 0.00056 -0.00057 0.02920 D32 1.98312 0.00002 0.00077 0.00164 0.00241 1.98552 D33 -0.00433 0.00000 -0.00009 0.00001 -0.00008 -0.00441 D34 -3.14084 0.00000 -0.00015 0.00003 -0.00012 -3.14096 D35 3.13367 0.00000 -0.00009 -0.00012 -0.00021 3.13346 D36 -0.00284 0.00000 -0.00015 -0.00010 -0.00025 -0.00309 D37 -0.00280 0.00000 -0.00040 -0.00006 -0.00046 -0.00326 D38 3.13936 -0.00001 -0.00015 -0.00003 -0.00018 3.13919 D39 -3.13949 -0.00002 0.00123 0.00006 0.00129 -3.13820 D40 0.00268 -0.00003 0.00148 0.00009 0.00157 0.00424 D41 1.51314 0.00002 -0.00045 0.00065 0.00022 1.51335 D42 -1.62788 0.00002 -0.00020 0.00068 0.00049 -1.62739 D43 0.57146 -0.00001 -0.00298 0.00012 -0.00286 0.56861 D44 -1.53996 0.00004 -0.00329 0.00058 -0.00271 -1.54266 D45 2.67843 0.00003 -0.00295 0.00080 -0.00215 2.67627 D46 -0.01438 0.00001 0.00024 -0.00018 0.00006 -0.01431 D47 3.12568 0.00001 0.00018 -0.00016 0.00002 3.12569 D48 3.12667 0.00001 0.00000 -0.00021 -0.00020 3.12646 D49 -0.01646 0.00001 -0.00006 -0.00019 -0.00025 -0.01671 D50 0.34919 0.00002 0.00187 -0.00039 0.00152 0.35070 D51 1.94521 -0.00010 -0.00482 -0.00236 -0.00715 1.93806 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.015534 0.001800 NO RMS Displacement 0.002394 0.001200 NO Predicted change in Energy=-5.473214D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.426663 -0.476695 -0.064048 2 6 0 0.041294 -0.602015 -0.071680 3 6 0 0.829353 0.654098 0.043144 4 6 0 0.074500 1.918361 0.098557 5 6 0 -1.271719 1.951905 0.085063 6 6 0 -2.044777 0.717635 0.009831 7 1 0 -1.992951 -1.407301 -0.125388 8 1 0 0.666194 2.832311 0.157643 9 1 0 -1.826674 2.888119 0.128369 10 1 0 -3.130706 0.805167 0.017606 11 6 0 2.171533 0.667304 0.100285 12 1 0 2.781658 -0.223384 0.071860 13 6 0 0.613896 -1.812338 -0.182371 14 1 0 0.050269 -2.729939 -0.265834 15 16 0 -1.643695 0.563577 -3.765554 16 8 0 -1.669659 1.947909 -4.012521 17 8 0 -2.572755 -0.469671 -3.545416 18 1 0 1.681996 -1.971785 -0.194840 19 1 0 2.753374 1.573024 0.184223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473316 0.000000 3 C 2.525824 1.487293 0.000000 4 C 2.831294 2.526337 1.473511 0.000000 5 C 2.438101 2.875948 2.469932 1.346705 0.000000 6 C 1.346829 2.469780 2.875025 2.437407 1.458321 7 H 1.091088 2.188499 3.499024 3.922313 3.442199 8 H 3.921571 3.498240 2.187315 1.090366 2.129763 9 H 3.393966 3.963630 3.471685 2.134428 1.089196 10 H 2.133917 3.471270 3.963021 3.393979 2.185266 11 C 3.779253 2.485691 1.343461 2.441863 3.675108 12 H 4.218128 2.770119 2.140630 3.452027 4.600209 13 C 2.441684 1.343506 2.486078 3.779945 4.218600 14 H 2.701695 2.136782 3.486279 4.662624 4.877545 15 S 3.851028 4.224039 4.542064 4.440607 4.110118 16 O 4.639848 4.995969 4.936337 4.465862 4.116864 17 O 3.665174 4.349438 5.070992 5.097960 4.553801 18 H 3.451979 2.140874 2.771083 4.219403 4.919159 19 H 4.662156 3.485923 2.136864 2.702400 4.044102 6 7 8 9 10 6 C 0.000000 7 H 2.129865 0.000000 8 H 3.441376 5.012532 0.000000 9 H 2.184633 4.306121 2.493665 0.000000 10 H 1.089478 2.491977 4.306433 2.459970 0.000000 11 C 4.217581 4.658095 2.637536 4.573671 5.304675 12 H 4.917707 4.923156 3.717502 5.560699 6.001409 13 C 3.675085 2.638741 4.657372 5.305397 4.573113 14 H 4.043634 2.438000 5.612248 5.936404 4.764023 15 S 3.799755 4.154172 5.086670 4.538680 4.072084 16 O 4.222985 5.145071 4.860930 4.249190 4.436490 17 O 3.785267 3.593315 5.925076 5.032702 3.825135 18 H 4.600403 3.718696 4.922951 6.002824 5.560458 19 H 4.876921 5.613003 2.437793 4.765442 5.936309 11 12 13 14 15 11 C 0.000000 12 H 1.079993 0.000000 13 C 2.941896 2.699741 0.000000 14 H 4.021823 3.722544 1.080107 0.000000 15 S 5.432443 5.910060 4.856016 5.095567 0.000000 16 O 5.771471 6.419572 5.833021 6.235229 1.406429 17 O 6.090330 6.466458 4.823647 4.769143 1.406845 18 H 2.700285 2.082617 1.080008 1.800658 5.498934 19 H 1.079775 1.800141 4.021497 5.101453 5.996161 16 17 18 19 16 O 0.000000 17 O 2.622683 0.000000 18 H 6.416563 5.620108 0.000000 19 H 6.108717 6.815458 3.722528 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.775844 0.739009 1.382069 2 6 0 -1.612930 0.895290 0.179769 3 6 0 -2.027536 -0.347813 -0.523679 4 6 0 -1.519466 -1.623638 0.010520 5 6 0 -0.743153 -1.683567 1.109320 6 6 0 -0.367256 -0.467148 1.820463 7 1 0 -0.498031 1.657134 1.902012 8 1 0 -1.811475 -2.524420 -0.530054 9 1 0 -0.371056 -2.628566 1.502852 10 1 0 0.249723 -0.577920 2.711546 11 6 0 -2.832616 -0.340190 -1.599167 12 1 0 -3.243572 0.558866 -2.034138 13 6 0 -1.967230 2.121311 -0.240172 14 1 0 -1.671520 3.029607 0.263998 15 16 0 2.479989 0.205424 -0.604197 16 8 0 2.834969 -1.132924 -0.850885 17 8 0 2.722525 1.179400 0.381583 18 1 0 -2.577455 2.303578 -1.112422 19 1 0 -3.140209 -1.236396 -2.116967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3313091 0.5585910 0.5254391 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 319.7565458190 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000118 -0.000304 -0.000320 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138879216979E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000206595 -0.000012163 -0.000029251 2 6 -0.000026608 0.000045743 -0.000000123 3 6 -0.000074784 0.000134140 -0.000010860 4 6 0.000161700 0.000069931 0.000179467 5 6 0.000017929 -0.000226265 -0.000089254 6 6 0.000059885 -0.000034349 -0.000009940 7 1 -0.000043270 0.000006897 -0.000008843 8 1 -0.000057427 0.000044247 -0.000104522 9 1 0.000001689 0.000009478 0.000034285 10 1 0.000057043 -0.000002910 -0.000026043 11 6 0.000086696 -0.000048208 0.000007153 12 1 0.000007929 0.000001489 0.000003279 13 6 0.000017761 0.000003554 -0.000018686 14 1 -0.000022859 -0.000013560 0.000004659 15 16 0.000011020 -0.000014257 -0.000069175 16 8 0.000008069 0.000053444 0.000048008 17 8 -0.000012572 -0.000046077 0.000079408 18 1 0.000003191 0.000005711 0.000006008 19 1 0.000011203 0.000023156 0.000004430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226265 RMS 0.000066521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154594 RMS 0.000043011 Search for a local minimum. Step number 44 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 DE= -1.11D-06 DEPred=-5.47D-07 R= 2.03D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-02 DXNew= 2.4315D+00 4.1088D-02 Trust test= 2.03D+00 RLast= 1.37D-02 DXMaxT set to 1.45D+00 ITU= 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 -1 1 1 0 0 0 -1 0 1 0 -1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00014 0.00059 0.00105 0.00276 0.00881 Eigenvalues --- 0.01535 0.01651 0.01773 0.01981 0.02034 Eigenvalues --- 0.02159 0.02303 0.02454 0.03021 0.03268 Eigenvalues --- 0.04068 0.04160 0.04440 0.06308 0.08702 Eigenvalues --- 0.10525 0.12504 0.13822 0.15956 0.16000 Eigenvalues --- 0.16054 0.16080 0.16092 0.18248 0.22093 Eigenvalues --- 0.24913 0.25104 0.29258 0.33718 0.33754 Eigenvalues --- 0.33877 0.34637 0.36737 0.37154 0.37172 Eigenvalues --- 0.37235 0.39471 0.41388 0.43055 0.46345 Eigenvalues --- 0.48473 0.56106 0.57889 0.66623 0.78083 Eigenvalues --- 0.97684 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-3.43599651D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.26144 -2.84994 0.25967 0.34219 -0.01336 Iteration 1 RMS(Cart)= 0.00605706 RMS(Int)= 0.00002974 Iteration 2 RMS(Cart)= 0.00002787 RMS(Int)= 0.00000992 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78416 0.00007 -0.00025 0.00001 -0.00024 2.78393 R2 2.54514 -0.00015 0.00010 -0.00002 0.00007 2.54521 R3 2.06186 0.00002 0.00019 -0.00007 0.00012 2.06198 R4 7.27739 -0.00006 -0.00814 -0.00143 -0.00957 7.26782 R5 2.81058 0.00012 -0.00011 -0.00001 -0.00013 2.81045 R6 2.53886 0.00000 -0.00002 0.00001 -0.00002 2.53884 R7 2.78453 -0.00007 0.00014 -0.00001 0.00013 2.78466 R8 2.53877 0.00011 -0.00005 -0.00002 -0.00007 2.53870 R9 2.54490 0.00002 -0.00007 0.00013 0.00006 2.54497 R10 2.06049 0.00000 0.00008 -0.00002 0.00007 2.06056 R11 8.43926 0.00000 -0.00318 0.00049 -0.00269 8.43657 R12 2.75583 -0.00002 0.00004 0.00004 0.00008 2.75591 R13 2.05828 0.00001 -0.00016 0.00006 -0.00010 2.05818 R14 2.05882 -0.00006 0.00010 0.00000 0.00010 2.05891 R15 2.04089 0.00000 0.00006 -0.00001 0.00004 2.04094 R16 2.04048 0.00003 -0.00010 0.00001 -0.00009 2.04039 R17 2.04111 0.00002 -0.00004 0.00000 -0.00004 2.04106 R18 2.04092 0.00000 0.00001 -0.00001 0.00000 2.04092 R19 2.65777 0.00004 -0.00003 -0.00004 -0.00007 2.65769 R20 2.65855 0.00005 -0.00011 0.00006 -0.00005 2.65850 A1 2.13292 -0.00009 0.00051 -0.00008 0.00043 2.13335 A2 2.03117 0.00006 -0.00016 0.00003 -0.00013 2.03104 A3 1.64501 -0.00001 0.00178 0.00164 0.00342 1.64844 A4 2.11909 0.00003 -0.00035 0.00005 -0.00030 2.11878 A5 1.35648 -0.00001 -0.00214 -0.00042 -0.00257 1.35391 A6 1.71844 -0.00001 -0.00003 -0.00131 -0.00134 1.71710 A7 2.04395 0.00008 -0.00043 0.00007 -0.00036 2.04359 A8 2.09636 -0.00005 0.00037 -0.00005 0.00032 2.09668 A9 2.14287 -0.00003 0.00006 -0.00002 0.00004 2.14291 A10 2.04440 -0.00004 -0.00003 0.00001 -0.00003 2.04437 A11 2.14235 0.00000 0.00014 -0.00005 0.00009 2.14245 A12 2.09643 0.00004 -0.00011 0.00004 -0.00007 2.09636 A13 2.13305 -0.00009 0.00049 -0.00010 0.00039 2.13344 A14 2.02998 0.00008 -0.00080 0.00007 -0.00074 2.02925 A15 1.74277 0.00001 0.00352 0.00015 0.00366 1.74644 A16 2.12014 0.00001 0.00030 0.00003 0.00033 2.12047 A17 1.15950 -0.00005 -0.00410 -0.00072 -0.00482 1.15468 A18 1.82996 -0.00004 0.00293 0.00036 0.00329 1.83325 A19 2.10522 0.00013 -0.00055 0.00004 -0.00051 2.10471 A20 2.12979 -0.00007 0.00024 0.00003 0.00027 2.13007 A21 2.04817 -0.00006 0.00031 -0.00007 0.00024 2.04841 A22 2.10607 0.00001 -0.00003 0.00002 -0.00002 2.10605 A23 2.12832 0.00000 -0.00020 0.00002 -0.00018 2.12813 A24 2.04880 0.00000 0.00023 -0.00003 0.00020 2.04900 A25 2.15936 0.00001 -0.00013 0.00003 -0.00011 2.15926 A26 2.15303 -0.00001 0.00021 -0.00003 0.00018 2.15321 A27 1.97078 0.00000 -0.00008 0.00001 -0.00007 1.97071 A28 2.15232 -0.00001 0.00007 -0.00002 0.00005 2.15237 A29 2.15970 0.00000 0.00003 0.00000 0.00003 2.15973 A30 1.97116 0.00001 -0.00010 0.00002 -0.00008 1.97108 A31 2.02162 -0.00004 -0.00032 -0.00067 -0.00098 2.02063 A32 1.25394 -0.00006 -0.01029 -0.00253 -0.01283 1.24111 A33 2.40118 0.00001 0.00007 0.00025 0.00024 2.40142 A34 1.39451 0.00004 -0.00179 0.00191 0.00012 1.39463 D1 0.02790 0.00000 0.00122 0.00075 0.00197 0.02987 D2 -3.11083 0.00001 0.00179 0.00069 0.00248 -3.10834 D3 -3.11746 -0.00001 0.00064 0.00067 0.00131 -3.11615 D4 0.02700 0.00000 0.00121 0.00061 0.00182 0.02882 D5 1.39201 -0.00001 -0.00023 0.00129 0.00106 1.39307 D6 -1.74672 0.00000 0.00034 0.00123 0.00157 -1.74515 D7 0.00099 -0.00001 -0.00059 0.00011 -0.00048 0.00050 D8 -3.13895 -0.00001 -0.00067 0.00016 -0.00051 -3.13946 D9 -3.13666 0.00000 0.00002 0.00019 0.00021 -3.13644 D10 0.00659 0.00000 -0.00006 0.00025 0.00019 0.00678 D11 -1.52237 -0.00002 -0.00124 -0.00163 -0.00286 -1.52524 D12 1.62088 -0.00002 -0.00132 -0.00157 -0.00289 1.61799 D13 -1.64763 0.00002 -0.00767 0.00492 -0.00273 -1.65036 D14 2.28323 0.00003 -0.00406 0.00556 0.00148 2.28471 D15 0.48269 -0.00006 -0.00742 0.00452 -0.00289 0.47981 D16 -1.86964 -0.00005 -0.00381 0.00516 0.00133 -1.86831 D17 2.58511 -0.00003 -0.00787 0.00477 -0.00308 2.58202 D18 0.23278 -0.00002 -0.00426 0.00541 0.00113 0.23391 D19 -0.04280 0.00001 -0.00164 -0.00112 -0.00276 -0.04555 D20 3.09518 0.00001 -0.00190 -0.00126 -0.00316 3.09202 D21 3.09585 0.00000 -0.00223 -0.00106 -0.00328 3.09256 D22 -0.04936 0.00000 -0.00249 -0.00120 -0.00368 -0.05305 D23 -0.00350 -0.00001 -0.00031 0.00000 -0.00032 -0.00381 D24 3.14094 0.00000 -0.00050 -0.00002 -0.00052 3.14042 D25 3.14113 0.00000 0.00029 -0.00007 0.00022 3.14136 D26 0.00239 0.00001 0.00010 -0.00008 0.00002 0.00241 D27 0.03201 -0.00001 0.00162 0.00070 0.00232 0.03432 D28 -3.11591 0.00004 -0.00092 0.00092 0.00000 -3.11591 D29 -1.15959 0.00003 0.00436 0.00145 0.00581 -1.15377 D30 -3.10607 -0.00002 0.00187 0.00083 0.00271 -3.10336 D31 0.02920 0.00003 -0.00067 0.00105 0.00039 0.02958 D32 1.98552 0.00003 0.00461 0.00159 0.00620 1.99172 D33 -0.00441 0.00000 -0.00017 0.00010 -0.00007 -0.00448 D34 -3.14096 0.00000 -0.00019 0.00010 -0.00009 -3.14105 D35 3.13346 0.00000 -0.00043 -0.00004 -0.00048 3.13298 D36 -0.00309 0.00000 -0.00046 -0.00005 -0.00050 -0.00359 D37 -0.00326 0.00001 -0.00100 0.00016 -0.00084 -0.00410 D38 3.13919 0.00000 -0.00058 0.00013 -0.00045 3.13873 D39 -3.13820 -0.00005 0.00168 -0.00007 0.00160 -3.13660 D40 0.00424 -0.00006 0.00209 -0.00010 0.00199 0.00623 D41 1.51335 0.00003 0.00057 -0.00008 0.00049 1.51384 D42 -1.62739 0.00002 0.00099 -0.00011 0.00087 -1.62651 D43 0.56861 -0.00002 -0.00761 0.00319 -0.00442 0.56418 D44 -1.54266 0.00008 -0.00696 0.00332 -0.00364 -1.54630 D45 2.67627 0.00006 -0.00599 0.00346 -0.00251 2.67376 D46 -0.01431 0.00001 0.00045 -0.00059 -0.00014 -0.01445 D47 3.12569 0.00001 0.00053 -0.00065 -0.00011 3.12558 D48 3.12646 0.00001 0.00006 -0.00056 -0.00050 3.12596 D49 -0.01671 0.00001 0.00014 -0.00061 -0.00048 -0.01719 D50 0.35070 0.00004 0.00455 -0.00276 0.00177 0.35248 D51 1.93806 -0.00009 -0.01188 -0.00734 -0.01923 1.91883 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.039209 0.001800 NO RMS Displacement 0.006054 0.001200 NO Predicted change in Energy=-9.617397D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.425392 -0.476244 -0.068065 2 6 0 0.042393 -0.602198 -0.073602 3 6 0 0.830340 0.653667 0.043808 4 6 0 0.075584 1.918213 0.095820 5 6 0 -1.270622 1.952506 0.079748 6 6 0 -2.043623 0.718185 0.003921 7 1 0 -1.991910 -1.406745 -0.130016 8 1 0 0.667983 2.831619 0.156856 9 1 0 -1.825353 2.888887 0.120962 10 1 0 -3.129628 0.805561 0.009638 11 6 0 2.172232 0.666592 0.106611 12 1 0 2.782177 -0.224343 0.081337 13 6 0 0.615008 -1.812409 -0.185315 14 1 0 0.051457 -2.729838 -0.270858 15 16 0 -1.649489 0.563746 -3.763960 16 8 0 -1.679935 1.948314 -4.008867 17 8 0 -2.573922 -0.469355 -3.524668 18 1 0 1.683102 -1.971963 -0.196807 19 1 0 2.754067 1.572086 0.192388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473190 0.000000 3 C 2.525380 1.487227 0.000000 4 C 2.830762 2.526317 1.473580 0.000000 5 C 2.438162 2.876463 2.470287 1.346738 0.000000 6 C 1.346868 2.469997 2.874964 2.437119 1.458365 7 H 1.091151 2.188348 3.498658 3.921846 3.442212 8 H 3.921067 3.497938 2.186919 1.090401 2.130017 9 H 3.394085 3.964090 3.472012 2.134573 1.089144 10 H 2.133889 3.471373 3.963028 3.393936 2.185476 11 C 3.778821 2.485663 1.343423 2.441845 3.675261 12 H 4.217750 2.770053 2.140555 3.452014 4.600418 13 C 2.441786 1.343495 2.486041 3.779888 4.219058 14 H 2.702017 2.136784 3.486227 4.662554 4.878029 15 S 3.845965 4.223817 4.544969 4.439410 4.104424 16 O 4.633918 4.995782 4.939815 4.464438 4.109054 17 O 3.642427 4.332737 5.058083 5.082154 4.533853 18 H 3.452027 2.140879 2.771106 4.219385 4.919596 19 H 4.661692 3.485891 2.136889 2.702481 4.044197 6 7 8 9 10 6 C 0.000000 7 H 2.129775 0.000000 8 H 3.441337 5.012091 0.000000 9 H 2.184785 4.306180 2.494252 0.000000 10 H 1.089529 2.491627 4.306789 2.460442 0.000000 11 C 4.217421 4.657767 2.636784 4.573783 5.304568 12 H 4.917590 4.922869 3.716776 5.560855 6.001273 13 C 3.675328 2.638871 4.656918 5.305785 4.573191 14 H 4.043974 2.438393 5.611849 5.936835 4.764140 15 S 3.791586 4.147968 5.087900 4.530986 4.060706 16 O 4.212831 5.138019 4.862735 4.238079 4.422202 17 O 3.760639 3.569468 5.912698 5.012860 3.798096 18 H 4.600616 3.718823 4.922392 6.003174 5.560542 19 H 4.876730 5.612635 2.437095 4.765518 5.936230 11 12 13 14 15 11 C 0.000000 12 H 1.080017 0.000000 13 C 2.942042 2.699940 0.000000 14 H 4.021928 3.722684 1.080084 0.000000 15 S 5.440354 5.920055 4.856003 5.093395 0.000000 16 O 5.780931 6.431224 5.833468 6.233421 1.406391 17 O 6.082971 6.461509 4.808778 4.752860 1.406817 18 H 2.700607 2.083147 1.080007 1.800590 5.500960 19 H 1.079727 1.800078 4.021572 5.101495 6.005060 16 17 18 19 16 O 0.000000 17 O 2.622744 0.000000 18 H 6.419532 5.608453 0.000000 19 H 6.119842 6.809659 3.722730 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.769616 0.741094 1.377828 2 6 0 -1.612254 0.894461 0.179193 3 6 0 -2.029608 -0.350559 -0.519079 4 6 0 -1.515623 -1.624591 0.013931 5 6 0 -0.733693 -1.681927 1.108920 6 6 0 -0.356619 -0.463594 1.816247 7 1 0 -0.490665 1.660497 1.895028 8 1 0 -1.810263 -2.526446 -0.523488 9 1 0 -0.357661 -2.625619 1.501704 10 1 0 0.264936 -0.571527 2.704557 11 6 0 -2.842484 -0.346408 -1.588658 12 1 0 -3.258345 0.551154 -2.022108 13 6 0 -1.968471 2.119297 -0.242549 14 1 0 -1.670627 3.029002 0.257760 15 16 0 2.480141 0.207040 -0.608452 16 8 0 2.836851 -1.131944 -0.848900 17 8 0 2.706285 1.180501 0.381682 18 1 0 -2.582397 2.299172 -1.112695 19 1 0 -3.152116 -1.243975 -2.102771 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3345632 0.5595807 0.5258805 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 319.8813247689 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000844 -0.000844 -0.000641 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138901694984E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000342338 -0.000051529 -0.000042770 2 6 0.000008107 0.000079814 -0.000013539 3 6 -0.000127712 0.000196199 -0.000023747 4 6 0.000210697 0.000104013 0.000347948 5 6 0.000104367 -0.000331074 -0.000153749 6 6 0.000073417 -0.000039933 -0.000003331 7 1 -0.000044709 0.000013489 -0.000005511 8 1 -0.000112639 0.000070499 -0.000179234 9 1 0.000001597 0.000014073 0.000045036 10 1 0.000086239 0.000006612 -0.000022944 11 6 0.000135278 -0.000089089 -0.000002511 12 1 0.000005770 0.000007495 0.000004978 13 6 0.000024515 -0.000004777 -0.000021921 14 1 -0.000038168 -0.000018722 0.000008095 15 16 0.000030551 -0.000027988 -0.000056403 16 8 0.000004095 0.000077706 0.000039721 17 8 -0.000035665 -0.000061958 0.000061776 18 1 0.000002705 0.000012827 0.000009593 19 1 0.000013893 0.000042343 0.000008513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347948 RMS 0.000104833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209571 RMS 0.000063062 Search for a local minimum. Step number 45 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 DE= -2.25D-06 DEPred=-9.62D-07 R= 2.34D+00 TightC=F SS= 1.41D+00 RLast= 3.08D-02 DXNew= 2.4315D+00 9.2431D-02 Trust test= 2.34D+00 RLast= 3.08D-02 DXMaxT set to 1.45D+00 ITU= 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 -1 1 1 0 0 0 -1 0 1 0 -1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00014 0.00059 0.00105 0.00148 0.00873 Eigenvalues --- 0.01530 0.01651 0.01761 0.01978 0.02034 Eigenvalues --- 0.02161 0.02302 0.02453 0.02995 0.03303 Eigenvalues --- 0.04082 0.04177 0.04441 0.06296 0.08698 Eigenvalues --- 0.10511 0.12677 0.13823 0.15955 0.16001 Eigenvalues --- 0.16055 0.16083 0.16107 0.18245 0.22129 Eigenvalues --- 0.24905 0.25110 0.29879 0.33745 0.33752 Eigenvalues --- 0.33937 0.34538 0.36736 0.37155 0.37171 Eigenvalues --- 0.37241 0.39744 0.41318 0.43048 0.47112 Eigenvalues --- 0.49449 0.56053 0.57992 0.67153 0.78082 Eigenvalues --- 1.01219 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-5.67269254D-07. DidBck=F Rises=F RFO-DIIS coefs: 5.15637 -8.97025 2.73325 3.72451 -1.64388 Iteration 1 RMS(Cart)= 0.01618195 RMS(Int)= 0.00015824 Iteration 2 RMS(Cart)= 0.00017003 RMS(Int)= 0.00001734 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78393 0.00012 -0.00005 0.00015 0.00011 2.78403 R2 2.54521 -0.00020 0.00002 -0.00005 -0.00003 2.54518 R3 2.06198 0.00001 -0.00011 0.00010 -0.00001 2.06197 R4 7.26782 -0.00005 -0.01543 -0.00562 -0.02105 7.24677 R5 2.81045 0.00017 0.00016 0.00006 0.00021 2.81066 R6 2.53884 0.00001 0.00004 -0.00004 0.00000 2.53884 R7 2.78466 -0.00010 -0.00012 0.00000 -0.00012 2.78454 R8 2.53870 0.00015 0.00006 -0.00003 0.00003 2.53873 R9 2.54497 -0.00004 0.00019 -0.00027 -0.00007 2.54490 R10 2.06056 -0.00001 -0.00016 0.00003 -0.00013 2.06043 R11 8.43657 0.00001 -0.00008 -0.00118 -0.00126 8.43530 R12 2.75591 -0.00003 -0.00013 0.00005 -0.00007 2.75584 R13 2.05818 0.00001 0.00020 -0.00011 0.00009 2.05827 R14 2.05891 -0.00009 -0.00003 0.00000 -0.00003 2.05888 R15 2.04094 0.00000 0.00000 -0.00002 -0.00002 2.04091 R16 2.04039 0.00004 0.00000 0.00002 0.00003 2.04041 R17 2.04106 0.00004 0.00006 -0.00003 0.00003 2.04109 R18 2.04092 0.00000 -0.00002 -0.00001 -0.00003 2.04088 R19 2.65769 0.00006 -0.00007 0.00010 0.00003 2.65773 R20 2.65850 0.00008 0.00020 -0.00018 0.00003 2.65852 A1 2.13335 -0.00014 -0.00059 0.00004 -0.00054 2.13281 A2 2.03104 0.00008 0.00055 0.00002 0.00058 2.03162 A3 1.64844 -0.00002 0.00731 0.00457 0.01189 1.66033 A4 2.11878 0.00006 0.00003 -0.00006 -0.00005 2.11874 A5 1.35391 0.00000 -0.00429 -0.00319 -0.00748 1.34643 A6 1.71710 -0.00001 -0.00405 -0.00140 -0.00545 1.71165 A7 2.04359 0.00011 0.00043 -0.00016 0.00027 2.04386 A8 2.09668 -0.00008 -0.00019 0.00007 -0.00011 2.09657 A9 2.14291 -0.00003 -0.00025 0.00008 -0.00016 2.14275 A10 2.04437 -0.00005 -0.00006 -0.00001 -0.00009 2.04428 A11 2.14245 0.00000 -0.00019 0.00008 -0.00011 2.14233 A12 2.09636 0.00006 0.00025 -0.00006 0.00019 2.09656 A13 2.13344 -0.00014 -0.00057 0.00008 -0.00048 2.13295 A14 2.02925 0.00014 0.00047 0.00004 0.00053 2.02978 A15 1.74644 0.00000 0.00515 0.00272 0.00784 1.75428 A16 2.12047 0.00000 0.00008 -0.00013 -0.00005 2.12042 A17 1.15468 -0.00006 -0.00869 -0.00243 -0.01110 1.14358 A18 1.83325 -0.00007 0.00301 -0.00040 0.00260 1.83585 A19 2.10471 0.00021 0.00050 -0.00003 0.00047 2.10518 A20 2.13007 -0.00012 -0.00024 -0.00003 -0.00027 2.12980 A21 2.04841 -0.00009 -0.00026 0.00006 -0.00020 2.04821 A22 2.10605 0.00001 0.00009 -0.00001 0.00007 2.10612 A23 2.12813 0.00001 -0.00006 -0.00003 -0.00009 2.12805 A24 2.04900 -0.00002 -0.00003 0.00004 0.00002 2.04902 A25 2.15926 0.00002 0.00011 -0.00004 0.00008 2.15933 A26 2.15321 -0.00002 -0.00005 -0.00003 -0.00008 2.15313 A27 1.97071 0.00000 -0.00007 0.00007 0.00000 1.97071 A28 2.15237 -0.00002 -0.00014 0.00002 -0.00013 2.15224 A29 2.15973 0.00000 0.00011 -0.00008 0.00003 2.15976 A30 1.97108 0.00003 0.00004 0.00006 0.00010 1.97118 A31 2.02063 -0.00006 -0.00263 0.00169 -0.00092 2.01971 A32 1.24111 -0.00004 -0.02396 0.00064 -0.02333 1.21778 A33 2.40142 -0.00001 0.00070 -0.00062 -0.00005 2.40138 A34 1.39463 0.00006 0.00300 0.00103 0.00402 1.39865 D1 0.02987 0.00000 0.00392 0.00108 0.00500 0.03487 D2 -3.10834 0.00001 0.00428 0.00137 0.00565 -3.10269 D3 -3.11615 -0.00001 0.00281 0.00097 0.00379 -3.11236 D4 0.02882 0.00000 0.00317 0.00126 0.00444 0.03326 D5 1.39307 0.00000 0.00347 0.00017 0.00362 1.39669 D6 -1.74515 0.00000 0.00384 0.00045 0.00427 -1.74088 D7 0.00050 -0.00001 -0.00075 0.00048 -0.00027 0.00023 D8 -3.13946 -0.00001 -0.00110 0.00015 -0.00094 -3.14040 D9 -3.13644 0.00000 0.00041 0.00059 0.00100 -3.13544 D10 0.00678 0.00000 0.00007 0.00026 0.00033 0.00711 D11 -1.52524 -0.00002 -0.00698 -0.00298 -0.00999 -1.53522 D12 1.61799 -0.00002 -0.00733 -0.00331 -0.01066 1.60733 D13 -1.65036 0.00004 0.00277 0.00917 0.01196 -1.63840 D14 2.28471 0.00006 0.01001 0.00965 0.01962 2.30433 D15 0.47981 -0.00010 0.00081 0.00839 0.00919 0.48900 D16 -1.86831 -0.00008 0.00805 0.00887 0.01685 -1.85146 D17 2.58202 -0.00004 0.00136 0.00843 0.00984 2.59186 D18 0.23391 -0.00002 0.00859 0.00892 0.01750 0.25140 D19 -0.04555 0.00001 -0.00526 -0.00214 -0.00742 -0.05297 D20 3.09202 0.00002 -0.00625 -0.00200 -0.00826 3.08376 D21 3.09256 0.00001 -0.00564 -0.00244 -0.00808 3.08448 D22 -0.05305 0.00001 -0.00662 -0.00230 -0.00893 -0.06197 D23 -0.00381 -0.00001 -0.00040 -0.00051 -0.00091 -0.00472 D24 3.14042 0.00000 -0.00052 -0.00031 -0.00083 3.13959 D25 3.14136 -0.00001 -0.00001 -0.00020 -0.00022 3.14114 D26 0.00241 0.00001 -0.00014 0.00000 -0.00014 0.00226 D27 0.03432 -0.00003 0.00384 0.00181 0.00565 0.03998 D28 -3.11591 0.00006 0.00408 0.00185 0.00592 -3.11000 D29 -1.15377 0.00003 0.01096 0.00304 0.01400 -1.13977 D30 -3.10336 -0.00003 0.00479 0.00168 0.00647 -3.09689 D31 0.02958 0.00006 0.00503 0.00171 0.00673 0.03632 D32 1.99172 0.00003 0.01192 0.00291 0.01482 2.00654 D33 -0.00448 -0.00001 0.00026 -0.00035 -0.00009 -0.00457 D34 -3.14105 0.00000 0.00039 -0.00022 0.00017 -3.14088 D35 3.13298 0.00000 -0.00075 -0.00021 -0.00096 3.13202 D36 -0.00359 0.00001 -0.00063 -0.00007 -0.00070 -0.00429 D37 -0.00410 0.00002 -0.00067 -0.00028 -0.00095 -0.00504 D38 3.13873 0.00001 -0.00081 -0.00014 -0.00096 3.13778 D39 -3.13660 -0.00008 -0.00091 -0.00032 -0.00123 -3.13782 D40 0.00623 -0.00009 -0.00105 -0.00018 -0.00124 0.00500 D41 1.51384 0.00004 0.00047 0.00155 0.00204 1.51588 D42 -1.62651 0.00003 0.00034 0.00169 0.00203 -1.62449 D43 0.56418 -0.00003 -0.00287 0.00592 0.00306 0.56724 D44 -1.54630 0.00012 -0.00061 0.00680 0.00621 -1.54009 D45 2.67376 0.00010 0.00100 0.00696 0.00794 2.68170 D46 -0.01445 0.00000 -0.00099 -0.00093 -0.00193 -0.01638 D47 3.12558 0.00000 -0.00066 -0.00061 -0.00128 3.12430 D48 3.12596 0.00001 -0.00086 -0.00105 -0.00192 3.12404 D49 -0.01719 0.00001 -0.00053 -0.00074 -0.00128 -0.01847 D50 0.35248 0.00006 -0.00076 -0.00482 -0.00563 0.34685 D51 1.91883 -0.00007 -0.04055 -0.00227 -0.04285 1.87599 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.085978 0.001800 NO RMS Displacement 0.016161 0.001200 NO Predicted change in Energy=-7.985930D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.420977 -0.477026 -0.078814 2 6 0 0.046920 -0.602460 -0.077723 3 6 0 0.834242 0.653163 0.047621 4 6 0 0.079547 1.918011 0.090519 5 6 0 -1.266504 1.951926 0.065961 6 6 0 -2.039289 0.717618 -0.011504 7 1 0 -1.987417 -1.407427 -0.142853 8 1 0 0.671283 2.831753 0.151757 9 1 0 -1.821471 2.888462 0.101327 10 1 0 -3.125281 0.805149 -0.011522 11 6 0 2.175330 0.665220 0.126160 12 1 0 2.784954 -0.226114 0.109070 13 6 0 0.620372 -1.812088 -0.191454 14 1 0 0.057342 -2.729319 -0.282540 15 16 0 -1.673614 0.561650 -3.761639 16 8 0 -1.695416 1.946657 -4.005080 17 8 0 -2.600769 -0.458039 -3.479171 18 1 0 1.688533 -1.971303 -0.199147 19 1 0 2.756684 1.570449 0.217964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473247 0.000000 3 C 2.525733 1.487338 0.000000 4 C 2.831333 2.526291 1.473515 0.000000 5 C 2.438161 2.875868 2.469870 1.346702 0.000000 6 C 1.346853 2.469668 2.874862 2.437379 1.458326 7 H 1.091147 2.188776 3.499153 3.922415 3.442175 8 H 3.921572 3.498043 2.187157 1.090333 2.129900 9 H 3.394017 3.963519 3.471636 2.134423 1.089192 10 H 2.133812 3.471110 3.962880 3.394083 2.185441 11 C 3.778910 2.485701 1.343439 2.441938 3.674977 12 H 4.217596 2.770083 2.140603 3.452078 4.600003 13 C 2.441758 1.343495 2.486032 3.779634 4.218336 14 H 2.701806 2.136723 3.486225 4.662332 4.877302 15 S 3.834824 4.229259 4.561599 4.444368 4.092570 16 O 4.622242 4.995785 4.949413 4.463770 4.093577 17 O 3.599263 4.312883 5.047012 5.056915 4.489560 18 H 3.452013 2.140880 2.771015 4.218946 4.918765 19 H 4.661875 3.485941 2.136870 2.702610 4.044091 6 7 8 9 10 6 C 0.000000 7 H 2.129731 0.000000 8 H 3.441427 5.012596 0.000000 9 H 2.184660 4.306021 2.493909 0.000000 10 H 1.089514 2.491480 4.306702 2.460254 0.000000 11 C 4.217192 4.657971 2.637551 4.573602 5.304245 12 H 4.917163 4.922854 3.717523 5.560557 6.000744 13 C 3.674995 2.639446 4.656784 5.305043 4.572988 14 H 4.043599 2.438842 5.611689 5.936055 4.763927 15 S 3.771149 4.131749 5.095741 4.512031 4.028649 16 O 4.192546 5.123665 4.864561 4.214910 4.392728 17 O 3.704341 3.522577 5.891747 4.962493 3.727646 18 H 4.600235 3.719373 4.922121 6.002310 5.560278 19 H 4.876611 5.612880 2.438066 4.765529 5.935980 11 12 13 14 15 11 C 0.000000 12 H 1.080005 0.000000 13 C 2.942079 2.700193 0.000000 14 H 4.021916 3.722803 1.080099 0.000000 15 S 5.471752 5.956659 4.862430 5.092231 0.000000 16 O 5.804472 6.459170 5.833934 6.228500 1.406408 17 O 6.088615 6.475745 4.797736 4.737374 1.406830 18 H 2.700750 2.083944 1.079989 1.800647 5.514638 19 H 1.079741 1.800082 4.021568 5.101466 6.040070 16 17 18 19 16 O 0.000000 17 O 2.622748 0.000000 18 H 6.425469 5.607730 0.000000 19 H 6.147912 6.818054 3.722759 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753805 0.758514 1.360298 2 6 0 -1.613013 0.894551 0.171301 3 6 0 -2.040061 -0.360313 -0.503326 4 6 0 -1.511083 -1.625986 0.034728 5 6 0 -0.712366 -1.667245 1.118219 6 6 0 -0.330348 -0.439642 1.806527 7 1 0 -0.470524 1.684727 1.862774 8 1 0 -1.808363 -2.535113 -0.488662 9 1 0 -0.325823 -2.604830 1.515532 10 1 0 0.304141 -0.535164 2.687060 11 6 0 -2.875010 -0.371714 -1.555733 12 1 0 -3.303246 0.519114 -1.990993 13 6 0 -1.974509 2.113256 -0.263506 14 1 0 -1.669912 3.029968 0.219684 15 16 0 2.484650 0.207121 -0.618148 16 8 0 2.835970 -1.134427 -0.852260 17 8 0 2.685561 1.173751 0.384065 18 1 0 -2.599787 2.280710 -1.128008 19 1 0 -3.191969 -1.276472 -2.052511 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3445649 0.5599744 0.5254536 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 320.0775634100 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005112 -0.002472 -0.000986 Ang= 0.66 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) = -0.138954274116E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000254993 0.000024503 -0.000048432 2 6 0.000024533 0.000050498 -0.000010475 3 6 -0.000096283 0.000117089 -0.000016675 4 6 0.000186450 0.000058151 0.000289304 5 6 0.000026601 -0.000224491 -0.000125626 6 6 0.000062258 -0.000046521 0.000014401 7 1 -0.000020747 0.000006527 0.000002365 8 1 -0.000075445 0.000061092 -0.000139317 9 1 -0.000003526 0.000010286 0.000029894 10 1 0.000059510 0.000002668 -0.000013817 11 6 0.000107951 -0.000068033 0.000001847 12 1 -0.000001514 0.000007482 0.000002944 13 6 0.000017750 -0.000012480 -0.000011318 14 1 -0.000027274 -0.000011590 0.000006581 15 16 0.000032428 -0.000001053 -0.000044320 16 8 0.000005236 0.000055388 0.000032982 17 8 -0.000052066 -0.000074737 0.000022274 18 1 0.000001040 0.000011748 0.000004143 19 1 0.000008089 0.000033475 0.000003245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289304 RMS 0.000079333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167282 RMS 0.000044970 Search for a local minimum. Step number 46 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 DE= -5.26D-06 DEPred=-7.99D-06 R= 6.58D-01 TightC=F SS= 1.41D+00 RLast= 7.69D-02 DXNew= 2.4315D+00 2.3057D-01 Trust test= 6.58D-01 RLast= 7.69D-02 DXMaxT set to 1.45D+00 ITU= 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 0 0 0 -1 0 1 0 -1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00012 0.00058 0.00107 0.00120 0.00865 Eigenvalues --- 0.01537 0.01651 0.01759 0.01974 0.02034 Eigenvalues --- 0.02161 0.02297 0.02453 0.02929 0.03352 Eigenvalues --- 0.03931 0.04161 0.04439 0.06307 0.08681 Eigenvalues --- 0.10443 0.12716 0.13828 0.15951 0.16002 Eigenvalues --- 0.16054 0.16084 0.16098 0.17736 0.21137 Eigenvalues --- 0.24802 0.25109 0.25757 0.33688 0.33759 Eigenvalues --- 0.33858 0.34351 0.36543 0.37152 0.37165 Eigenvalues --- 0.37233 0.38881 0.41395 0.43088 0.44420 Eigenvalues --- 0.47292 0.55344 0.56323 0.65295 0.77939 Eigenvalues --- 0.87422 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-3.85189597D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.93208 -1.02811 -2.45139 3.75290 -1.20548 Iteration 1 RMS(Cart)= 0.01227423 RMS(Int)= 0.00009839 Iteration 2 RMS(Cart)= 0.00010693 RMS(Int)= 0.00002247 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78403 0.00010 0.00037 -0.00002 0.00035 2.78438 R2 2.54518 -0.00017 -0.00018 0.00000 -0.00019 2.54500 R3 2.06197 0.00001 -0.00020 0.00008 -0.00013 2.06184 R4 7.24677 -0.00002 -0.01076 -0.00007 -0.01085 7.23592 R5 2.81066 0.00011 0.00030 -0.00003 0.00027 2.81094 R6 2.53884 0.00001 0.00002 0.00002 0.00004 2.53887 R7 2.78454 -0.00006 -0.00024 0.00002 -0.00022 2.78432 R8 2.53873 0.00011 0.00006 0.00007 0.00013 2.53886 R9 2.54490 0.00002 0.00008 0.00001 0.00010 2.54499 R10 2.06043 0.00000 -0.00018 0.00005 -0.00013 2.06030 R11 8.43530 0.00001 0.00209 -0.00084 0.00125 8.43656 R12 2.75584 -0.00003 -0.00008 -0.00009 -0.00016 2.75567 R13 2.05827 0.00001 0.00024 -0.00005 0.00018 2.05846 R14 2.05888 -0.00006 -0.00013 0.00001 -0.00012 2.05876 R15 2.04091 -0.00001 -0.00008 -0.00001 -0.00009 2.04083 R16 2.04041 0.00003 0.00013 0.00000 0.00012 2.04054 R17 2.04109 0.00002 0.00006 -0.00001 0.00005 2.04114 R18 2.04088 0.00000 -0.00004 0.00000 -0.00004 2.04084 R19 2.65773 0.00004 0.00004 -0.00004 0.00001 2.65773 R20 2.65852 0.00009 0.00011 0.00003 0.00015 2.65867 A1 2.13281 -0.00008 -0.00095 0.00009 -0.00085 2.13196 A2 2.03162 0.00004 0.00066 -0.00008 0.00060 2.03222 A3 1.66033 -0.00001 0.00930 0.00004 0.00934 1.66967 A4 2.11874 0.00004 0.00028 -0.00001 0.00025 2.11899 A5 1.34643 0.00001 -0.00478 0.00071 -0.00409 1.34233 A6 1.71165 -0.00001 -0.00506 -0.00060 -0.00563 1.70602 A7 2.04386 0.00007 0.00065 -0.00008 0.00057 2.04443 A8 2.09657 -0.00006 -0.00046 0.00007 -0.00039 2.09618 A9 2.14275 -0.00002 -0.00019 0.00001 -0.00018 2.14257 A10 2.04428 -0.00004 -0.00006 0.00001 -0.00006 2.04423 A11 2.14233 0.00000 -0.00023 0.00001 -0.00021 2.14213 A12 2.09656 0.00004 0.00028 -0.00002 0.00027 2.09682 A13 2.13295 -0.00009 -0.00090 0.00005 -0.00086 2.13209 A14 2.02978 0.00010 0.00125 -0.00002 0.00125 2.03103 A15 1.75428 0.00000 0.00356 -0.00062 0.00290 1.75718 A16 2.12042 -0.00001 -0.00033 -0.00003 -0.00037 2.12005 A17 1.14358 -0.00005 -0.00580 0.00050 -0.00529 1.13829 A18 1.83585 -0.00005 -0.00069 -0.00001 -0.00068 1.83516 A19 2.10518 0.00014 0.00095 -0.00006 0.00089 2.10607 A20 2.12980 -0.00007 -0.00045 0.00000 -0.00045 2.12934 A21 2.04821 -0.00006 -0.00050 0.00006 -0.00044 2.04777 A22 2.10612 0.00001 0.00008 0.00000 0.00007 2.10619 A23 2.12805 0.00000 0.00012 -0.00006 0.00006 2.12811 A24 2.04902 -0.00001 -0.00020 0.00006 -0.00013 2.04889 A25 2.15933 0.00001 0.00019 -0.00003 0.00016 2.15950 A26 2.15313 -0.00002 -0.00029 0.00001 -0.00028 2.15285 A27 1.97071 0.00001 0.00009 0.00002 0.00012 1.97083 A28 2.15224 -0.00002 -0.00018 0.00001 -0.00017 2.15207 A29 2.15976 0.00000 -0.00001 -0.00002 -0.00003 2.15973 A30 1.97118 0.00002 0.00019 0.00001 0.00020 1.97138 A31 2.01971 -0.00007 -0.00031 -0.00112 -0.00149 2.01822 A32 1.21778 0.00001 -0.00989 -0.00005 -0.00986 1.20792 A33 2.40138 -0.00001 -0.00020 0.00031 0.00019 2.40156 A34 1.39865 0.00007 0.00569 0.00134 0.00694 1.40559 D1 0.03487 0.00000 0.00334 -0.00014 0.00321 0.03808 D2 -3.10269 0.00000 0.00336 -0.00001 0.00336 -3.09933 D3 -3.11236 0.00000 0.00283 0.00005 0.00288 -3.10949 D4 0.03326 0.00000 0.00285 0.00018 0.00303 0.03629 D5 1.39669 0.00001 0.00356 0.00072 0.00422 1.40091 D6 -1.74088 0.00001 0.00358 0.00085 0.00438 -1.73649 D7 0.00023 0.00000 0.00043 0.00013 0.00056 0.00079 D8 -3.14040 0.00000 -0.00008 -0.00018 -0.00027 -3.14067 D9 -3.13544 0.00000 0.00096 -0.00007 0.00091 -3.13454 D10 0.00711 0.00000 0.00045 -0.00038 0.00008 0.00719 D11 -1.53522 -0.00002 -0.00799 -0.00035 -0.00833 -1.54355 D12 1.60733 -0.00002 -0.00850 -0.00066 -0.00916 1.59817 D13 -1.63840 0.00002 0.02014 0.00128 0.02138 -1.61702 D14 2.30433 0.00003 0.02320 0.00090 0.02412 2.32845 D15 0.48900 -0.00006 0.01737 0.00133 0.01864 0.50764 D16 -1.85146 -0.00006 0.02044 0.00096 0.02138 -1.83007 D17 2.59186 -0.00002 0.01839 0.00146 0.01984 2.61170 D18 0.25140 -0.00002 0.02146 0.00108 0.02258 0.27398 D19 -0.05297 0.00001 -0.00518 -0.00001 -0.00521 -0.05818 D20 3.08376 0.00002 -0.00566 -0.00003 -0.00570 3.07807 D21 3.08448 0.00001 -0.00520 -0.00015 -0.00537 3.07911 D22 -0.06197 0.00001 -0.00568 -0.00016 -0.00586 -0.06783 D23 -0.00472 -0.00001 -0.00053 -0.00018 -0.00071 -0.00543 D24 3.13959 0.00000 -0.00025 -0.00016 -0.00041 3.13918 D25 3.14114 -0.00001 -0.00050 -0.00004 -0.00055 3.14059 D26 0.00226 0.00000 -0.00023 -0.00002 -0.00025 0.00202 D27 0.03998 -0.00003 0.00357 0.00019 0.00376 0.04374 D28 -3.11000 0.00005 0.00634 0.00038 0.00673 -3.10327 D29 -1.13977 0.00003 0.00823 -0.00002 0.00822 -1.13156 D30 -3.09689 -0.00003 0.00403 0.00021 0.00424 -3.09266 D31 0.03632 0.00005 0.00681 0.00040 0.00720 0.04352 D32 2.00654 0.00002 0.00870 0.00000 0.00869 2.01524 D33 -0.00457 0.00000 0.00008 -0.00008 0.00000 -0.00457 D34 -3.14088 0.00000 0.00033 -0.00015 0.00017 -3.14071 D35 3.13202 0.00000 -0.00042 -0.00010 -0.00051 3.13152 D36 -0.00429 0.00000 -0.00016 -0.00017 -0.00033 -0.00462 D37 -0.00504 0.00002 0.00018 -0.00021 -0.00003 -0.00507 D38 3.13778 0.00001 -0.00022 -0.00011 -0.00033 3.13745 D39 -3.13782 -0.00006 -0.00274 -0.00041 -0.00315 -3.14098 D40 0.00500 -0.00007 -0.00314 -0.00032 -0.00345 0.00154 D41 1.51588 0.00003 0.00137 -0.00071 0.00065 1.51653 D42 -1.62449 0.00002 0.00098 -0.00061 0.00035 -1.62414 D43 0.56724 -0.00002 0.01173 0.00098 0.01273 0.57998 D44 -1.54009 0.00008 0.01391 0.00069 0.01462 -1.52548 D45 2.68170 0.00007 0.01444 0.00069 0.01510 2.69680 D46 -0.01638 -0.00001 -0.00232 0.00005 -0.00228 -0.01866 D47 3.12430 -0.00001 -0.00183 0.00035 -0.00149 3.12281 D48 3.12404 0.00000 -0.00194 -0.00004 -0.00199 3.12205 D49 -0.01847 0.00000 -0.00145 0.00025 -0.00120 -0.01967 D50 0.34685 0.00004 -0.01058 -0.00086 -0.01152 0.33532 D51 1.87599 -0.00002 -0.02619 -0.00202 -0.02826 1.84773 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.062542 0.001800 NO RMS Displacement 0.012256 0.001200 NO Predicted change in Energy=-1.473078D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.417366 -0.478037 -0.086102 2 6 0 0.050811 -0.602245 -0.080332 3 6 0 0.837416 0.653347 0.051378 4 6 0 0.082603 1.918167 0.088626 5 6 0 -1.263400 1.950882 0.057828 6 6 0 -2.035829 0.716541 -0.021025 7 1 0 -1.983339 -1.408512 -0.151990 8 1 0 0.672963 2.832837 0.148065 9 1 0 -1.818955 2.887321 0.089316 10 1 0 -3.121743 0.804159 -0.024689 11 6 0 2.177889 0.664855 0.140884 12 1 0 2.787382 -0.226595 0.128850 13 6 0 0.625223 -1.811268 -0.195849 14 1 0 0.062764 -2.728461 -0.291050 15 16 0 -1.694756 0.556304 -3.762387 16 8 0 -1.695415 1.941385 -4.006405 17 8 0 -2.633864 -0.444558 -3.452969 18 1 0 1.693466 -1.969897 -0.200757 19 1 0 2.758619 1.570058 0.237540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473433 0.000000 3 C 2.526455 1.487483 0.000000 4 C 2.832354 2.526269 1.473397 0.000000 5 C 2.438046 2.874839 2.469224 1.346753 0.000000 6 C 1.346754 2.469166 2.874852 2.437967 1.458239 7 H 1.091078 2.189285 3.499897 3.923367 3.442073 8 H 3.922524 3.498433 2.187823 1.090266 2.129669 9 H 3.393770 3.962559 3.471078 2.134287 1.089289 10 H 2.133706 3.470760 3.962761 3.394361 2.185228 11 C 3.779363 2.485747 1.343507 2.442078 3.674675 12 H 4.217740 2.770143 2.140717 3.452167 4.599488 13 C 2.441663 1.343514 2.486056 3.779425 4.217229 14 H 2.701332 2.136665 3.486254 4.662156 4.876133 15 S 3.829084 4.236363 4.578877 4.454658 4.089616 16 O 4.615158 4.993336 4.953773 4.464433 4.087140 17 O 3.580054 4.313586 5.053279 5.050204 4.465646 18 H 3.451966 2.140862 2.770885 4.218491 4.917564 19 H 4.662433 3.485995 2.136828 2.702668 4.044003 6 7 8 9 10 6 C 0.000000 7 H 2.129732 0.000000 8 H 3.441636 5.013484 0.000000 9 H 2.184375 4.305744 2.493206 0.000000 10 H 1.089450 2.491603 4.306411 2.459637 0.000000 11 C 4.217144 4.658374 2.639129 4.573486 5.304048 12 H 4.916842 4.922964 3.719041 5.560250 6.000316 13 C 3.674449 2.639836 4.657067 5.303967 4.572692 14 H 4.042900 2.438880 5.611880 5.934858 4.763553 15 S 3.760292 4.120528 5.106891 4.503852 4.008505 16 O 4.183225 5.114804 4.864516 4.205352 4.379698 17 O 3.672061 3.499836 5.885905 4.930850 3.681090 18 H 4.599662 3.719735 4.922333 6.001151 5.559913 19 H 4.876687 5.613357 2.439790 4.765641 5.935825 11 12 13 14 15 11 C 0.000000 12 H 1.079958 0.000000 13 C 2.941997 2.700287 0.000000 14 H 4.021805 3.722794 1.080123 0.000000 15 S 5.499517 5.987005 4.869075 5.092027 0.000000 16 O 5.816530 6.472707 5.829931 6.221134 1.406412 17 O 6.107336 6.501296 4.806077 4.741914 1.406907 18 H 2.700612 2.084321 1.079968 1.800767 5.526930 19 H 1.079806 1.800167 4.021513 5.101402 6.071216 16 17 18 19 16 O 0.000000 17 O 2.622918 0.000000 18 H 6.423830 5.623996 0.000000 19 H 6.163389 6.837939 3.722625 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743248 0.773893 1.345944 2 6 0 -1.613804 0.896362 0.163515 3 6 0 -2.050003 -0.365885 -0.491518 4 6 0 -1.513126 -1.625465 0.052654 5 6 0 -0.702646 -1.654039 1.127851 6 6 0 -0.315209 -0.419463 1.800291 7 1 0 -0.455458 1.705348 1.835862 8 1 0 -1.811485 -2.540435 -0.459685 9 1 0 -0.310226 -2.587085 1.530321 10 1 0 0.327766 -0.505903 2.675512 11 6 0 -2.900186 -0.388503 -1.531561 12 1 0 -3.335102 0.497479 -1.969960 13 6 0 -1.976978 2.110336 -0.283028 14 1 0 -1.666216 3.032264 0.186166 15 16 0 2.491158 0.205626 -0.623211 16 8 0 2.829016 -1.138263 -0.863643 17 8 0 2.685647 1.160176 0.391874 18 1 0 -2.609963 2.268303 -1.143671 19 1 0 -3.223958 -1.298716 -2.013914 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3515838 0.5589232 0.5243291 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 320.1288020294 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003994 -0.001708 0.000108 Ang= 0.50 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) = -0.138972563681E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009739 0.000065691 -0.000024425 2 6 -0.000003721 -0.000022796 0.000000084 3 6 -0.000001689 0.000007514 0.000015344 4 6 -0.000011498 -0.000005892 0.000030805 5 6 0.000008645 -0.000020867 -0.000026057 6 6 0.000027052 0.000000659 0.000018325 7 1 -0.000002768 -0.000008122 0.000006053 8 1 -0.000002689 0.000007728 -0.000012335 9 1 0.000007031 -0.000001653 0.000008063 10 1 0.000000131 -0.000006201 -0.000010542 11 6 0.000013197 0.000001786 0.000006503 12 1 -0.000002182 -0.000001798 0.000000878 13 6 -0.000001181 0.000000656 0.000000410 14 1 -0.000001656 -0.000001062 0.000001603 15 16 -0.000004757 -0.000025068 -0.000023758 16 8 -0.000003141 0.000025357 0.000028866 17 8 -0.000012250 -0.000021052 -0.000013944 18 1 0.000001325 0.000001889 -0.000002833 19 1 -0.000000113 0.000003232 -0.000003041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065691 RMS 0.000015426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046943 RMS 0.000011117 Search for a local minimum. Step number 47 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 47 DE= -1.83D-06 DEPred=-1.47D-07 R= 1.24D+01 TightC=F SS= 1.41D+00 RLast= 7.34D-02 DXNew= 2.4315D+00 2.2026D-01 Trust test= 1.24D+01 RLast= 7.34D-02 DXMaxT set to 1.45D+00 ITU= 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 0 0 -1 0 1 0 ITU= -1 1 1 1 0 1 0 Eigenvalues --- 0.00013 0.00058 0.00107 0.00177 0.00846 Eigenvalues --- 0.01517 0.01651 0.01678 0.01965 0.02035 Eigenvalues --- 0.02159 0.02299 0.02441 0.02576 0.03328 Eigenvalues --- 0.03418 0.04155 0.04437 0.06333 0.08543 Eigenvalues --- 0.10399 0.11423 0.13823 0.15891 0.15995 Eigenvalues --- 0.16047 0.16074 0.16111 0.16592 0.18947 Eigenvalues --- 0.23396 0.24969 0.25109 0.33543 0.33747 Eigenvalues --- 0.33873 0.34297 0.36161 0.37156 0.37160 Eigenvalues --- 0.37210 0.37612 0.41218 0.42497 0.43119 Eigenvalues --- 0.47280 0.53504 0.56347 0.64315 0.77786 Eigenvalues --- 0.81146 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-2.87607739D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21274 -0.26577 -0.28585 0.97304 -0.63416 Iteration 1 RMS(Cart)= 0.00111952 RMS(Int)= 0.00000295 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78438 0.00001 0.00004 -0.00003 0.00001 2.78440 R2 2.54500 -0.00003 0.00000 -0.00002 -0.00002 2.54497 R3 2.06184 0.00001 -0.00001 0.00002 0.00002 2.06186 R4 7.23592 0.00001 -0.00058 -0.00028 -0.00086 7.23506 R5 2.81094 0.00001 0.00001 0.00000 0.00001 2.81095 R6 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R7 2.78432 0.00000 -0.00002 -0.00001 -0.00003 2.78429 R8 2.53886 0.00001 0.00002 0.00001 0.00002 2.53888 R9 2.54499 -0.00002 -0.00003 0.00000 -0.00003 2.54497 R10 2.06030 0.00000 -0.00001 0.00001 0.00001 2.06031 R11 8.43656 0.00000 0.00006 -0.00016 -0.00010 8.43646 R12 2.75567 -0.00002 -0.00001 -0.00002 -0.00003 2.75564 R13 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R14 2.05876 0.00000 -0.00001 0.00001 0.00000 2.05876 R15 2.04083 0.00000 -0.00001 0.00000 -0.00001 2.04082 R16 2.04054 0.00000 0.00001 0.00000 0.00001 2.04055 R17 2.04114 0.00000 0.00000 0.00000 0.00000 2.04114 R18 2.04084 0.00000 0.00000 0.00000 0.00000 2.04084 R19 2.65773 0.00003 0.00001 0.00001 0.00002 2.65775 R20 2.65867 0.00002 0.00001 -0.00001 0.00000 2.65867 A1 2.13196 0.00001 -0.00006 0.00003 -0.00003 2.13193 A2 2.03222 -0.00001 0.00002 -0.00004 -0.00002 2.03220 A3 1.66967 0.00002 0.00091 0.00003 0.00093 1.67061 A4 2.11899 0.00000 0.00004 0.00001 0.00005 2.11904 A5 1.34233 0.00000 -0.00025 0.00009 -0.00016 1.34217 A6 1.70602 -0.00001 -0.00062 -0.00004 -0.00065 1.70537 A7 2.04443 0.00000 0.00002 -0.00002 0.00000 2.04443 A8 2.09618 0.00000 -0.00002 0.00002 -0.00001 2.09617 A9 2.14257 0.00000 0.00000 0.00000 0.00000 2.14258 A10 2.04423 -0.00001 0.00000 -0.00001 0.00000 2.04422 A11 2.14213 0.00001 -0.00001 0.00002 0.00000 2.14213 A12 2.09682 0.00000 0.00001 -0.00001 0.00000 2.09682 A13 2.13209 0.00000 -0.00005 0.00002 -0.00003 2.13206 A14 2.03103 0.00000 0.00011 -0.00001 0.00010 2.03113 A15 1.75718 0.00001 0.00002 0.00009 0.00011 1.75728 A16 2.12005 -0.00001 -0.00006 -0.00001 -0.00006 2.11998 A17 1.13829 -0.00002 -0.00014 -0.00021 -0.00036 1.13794 A18 1.83516 0.00000 -0.00022 0.00009 -0.00012 1.83504 A19 2.10607 0.00001 0.00006 -0.00002 0.00004 2.10611 A20 2.12934 -0.00001 -0.00003 -0.00003 -0.00006 2.12928 A21 2.04777 0.00000 -0.00003 0.00005 0.00002 2.04779 A22 2.10619 0.00000 0.00000 0.00000 0.00000 2.10619 A23 2.12811 -0.00001 0.00001 -0.00005 -0.00004 2.12807 A24 2.04889 0.00001 -0.00001 0.00005 0.00004 2.04893 A25 2.15950 0.00000 0.00001 -0.00002 -0.00001 2.15949 A26 2.15285 0.00000 -0.00003 0.00000 -0.00003 2.15282 A27 1.97083 0.00000 0.00002 0.00002 0.00004 1.97087 A28 2.15207 0.00000 -0.00001 0.00000 -0.00001 2.15206 A29 2.15973 0.00000 -0.00001 -0.00001 -0.00002 2.15971 A30 1.97138 0.00000 0.00002 0.00001 0.00003 1.97141 A31 2.01822 -0.00005 -0.00017 -0.00043 -0.00061 2.01761 A32 1.20792 0.00004 0.00012 0.00002 0.00014 1.20807 A33 2.40156 0.00000 0.00001 -0.00002 0.00001 2.40157 A34 1.40559 0.00003 0.00097 0.00014 0.00111 1.40670 D1 0.03808 0.00000 0.00022 -0.00002 0.00019 0.03827 D2 -3.09933 -0.00001 0.00022 0.00002 0.00024 -3.09910 D3 -3.10949 0.00001 0.00027 0.00007 0.00033 -3.10915 D4 0.03629 0.00001 0.00027 0.00011 0.00037 0.03666 D5 1.40091 0.00001 0.00048 0.00010 0.00058 1.40150 D6 -1.73649 0.00001 0.00049 0.00014 0.00062 -1.73587 D7 0.00079 0.00001 0.00016 -0.00006 0.00010 0.00089 D8 -3.14067 0.00001 0.00006 -0.00016 -0.00010 -3.14077 D9 -3.13454 -0.00001 0.00010 -0.00015 -0.00005 -3.13459 D10 0.00719 -0.00001 0.00000 -0.00025 -0.00025 0.00694 D11 -1.54355 -0.00002 -0.00080 -0.00014 -0.00093 -1.54449 D12 1.59817 -0.00002 -0.00090 -0.00025 -0.00114 1.59703 D13 -1.61702 0.00000 0.00316 -0.00088 0.00227 -1.61475 D14 2.32845 -0.00001 0.00307 -0.00089 0.00218 2.33062 D15 0.50764 0.00000 0.00291 -0.00086 0.00205 0.50969 D16 -1.83007 -0.00001 0.00281 -0.00087 0.00195 -1.82812 D17 2.61170 0.00000 0.00307 -0.00084 0.00222 2.61392 D18 0.27398 -0.00001 0.00298 -0.00085 0.00213 0.27611 D19 -0.05818 0.00000 -0.00045 0.00001 -0.00043 -0.05861 D20 3.07807 0.00000 -0.00045 0.00000 -0.00045 3.07762 D21 3.07911 0.00000 -0.00045 -0.00003 -0.00047 3.07863 D22 -0.06783 0.00000 -0.00045 -0.00004 -0.00049 -0.06832 D23 -0.00543 0.00000 -0.00008 -0.00008 -0.00016 -0.00559 D24 3.13918 0.00000 -0.00004 -0.00009 -0.00013 3.13905 D25 3.14059 0.00000 -0.00008 -0.00004 -0.00012 3.14047 D26 0.00202 0.00000 -0.00004 -0.00005 -0.00009 0.00193 D27 0.04374 0.00000 0.00033 0.00008 0.00041 0.04415 D28 -3.10327 0.00001 0.00068 0.00012 0.00080 -3.10247 D29 -1.13156 0.00002 0.00048 0.00028 0.00077 -1.13079 D30 -3.09266 0.00000 0.00033 0.00009 0.00043 -3.09223 D31 0.04352 0.00000 0.00068 0.00013 0.00082 0.04434 D32 2.01524 0.00001 0.00049 0.00029 0.00078 2.01602 D33 -0.00457 0.00000 -0.00003 -0.00005 -0.00008 -0.00465 D34 -3.14071 0.00000 -0.00002 -0.00006 -0.00007 -3.14079 D35 3.13152 0.00000 -0.00003 -0.00006 -0.00009 3.13142 D36 -0.00462 0.00000 -0.00002 -0.00007 -0.00009 -0.00471 D37 -0.00507 0.00000 0.00004 -0.00016 -0.00013 -0.00520 D38 3.13745 0.00000 0.00002 -0.00016 -0.00014 3.13731 D39 -3.14098 0.00000 -0.00033 -0.00021 -0.00054 -3.14151 D40 0.00154 -0.00001 -0.00035 -0.00020 -0.00055 0.00099 D41 1.51653 0.00000 0.00000 -0.00020 -0.00020 1.51632 D42 -1.62414 0.00000 -0.00002 -0.00020 -0.00022 -1.62436 D43 0.57998 -0.00001 0.00223 -0.00086 0.00138 0.58135 D44 -1.52548 -0.00001 0.00230 -0.00085 0.00144 -1.52404 D45 2.69680 0.00000 0.00228 -0.00080 0.00149 2.69829 D46 -0.01866 -0.00001 -0.00029 0.00015 -0.00014 -0.01880 D47 3.12281 -0.00001 -0.00020 0.00025 0.00005 3.12286 D48 3.12205 0.00000 -0.00028 0.00015 -0.00013 3.12192 D49 -0.01967 0.00000 -0.00018 0.00025 0.00006 -0.01960 D50 0.33532 0.00000 -0.00179 0.00049 -0.00130 0.33403 D51 1.84773 0.00000 -0.00176 0.00004 -0.00172 1.84601 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.006904 0.001800 NO RMS Displacement 0.001119 0.001200 YES Predicted change in Energy=-5.263300D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.416993 -0.478007 -0.086757 2 6 0 0.051192 -0.602180 -0.080539 3 6 0 0.837730 0.653394 0.051820 4 6 0 0.082917 1.918209 0.088645 5 6 0 -1.263062 1.950878 0.057379 6 6 0 -2.035464 0.716557 -0.021736 7 1 0 -1.982909 -1.408517 -0.152797 8 1 0 0.673181 2.832965 0.147785 9 1 0 -1.818602 2.887331 0.088684 10 1 0 -3.121380 0.804143 -0.025829 11 6 0 2.178151 0.664873 0.142278 12 1 0 2.787623 -0.226592 0.130680 13 6 0 0.625664 -1.811152 -0.196288 14 1 0 0.063242 -2.728330 -0.291850 15 16 0 -1.696893 0.555412 -3.762635 16 8 0 -1.695133 1.940562 -4.006320 17 8 0 -2.637518 -0.443625 -3.451922 18 1 0 1.693915 -1.969727 -0.201011 19 1 0 2.758806 1.570088 0.239345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473440 0.000000 3 C 2.526469 1.487489 0.000000 4 C 2.832374 2.526260 1.473382 0.000000 5 C 2.438022 2.874785 2.469174 1.346738 0.000000 6 C 1.346743 2.469141 2.874829 2.437969 1.458223 7 H 1.091088 2.189285 3.499907 3.923396 3.442077 8 H 3.922546 3.498460 2.187879 1.090270 2.129621 9 H 3.393754 3.962506 3.471013 2.134238 1.089288 10 H 2.133672 3.470728 3.962740 3.394373 2.185240 11 C 3.779377 2.485764 1.343519 2.442075 3.674638 12 H 4.217734 2.770151 2.140719 3.452154 4.599434 13 C 2.441664 1.343514 2.486064 3.779404 4.217168 14 H 2.701317 2.136659 3.486258 4.662133 4.876068 15 S 3.828626 4.237175 4.580828 4.456153 4.089993 16 O 4.614088 4.992688 4.953857 4.464381 4.086617 17 O 3.579832 4.315150 5.055393 5.051201 4.465195 18 H 3.451960 2.140850 2.770873 4.218443 4.917481 19 H 4.662438 3.486007 2.136826 2.702643 4.043950 6 7 8 9 10 6 C 0.000000 7 H 2.129760 0.000000 8 H 3.441610 5.013515 0.000000 9 H 2.184373 4.305766 2.493077 0.000000 10 H 1.089450 2.491606 4.306385 2.459678 0.000000 11 C 4.217123 4.658372 2.639239 4.573426 5.304025 12 H 4.916801 4.922934 3.719145 5.560178 6.000269 13 C 3.674423 2.639822 4.657088 5.303903 4.572654 14 H 4.042867 2.438847 5.611890 5.934795 4.763502 15 S 3.759644 4.119436 5.108413 4.503923 4.006838 16 O 4.182215 5.113588 4.864348 4.204839 4.378348 17 O 3.670785 3.499108 5.886821 4.929684 3.678200 18 H 4.599623 3.719720 4.922337 6.001059 5.559866 19 H 4.876649 5.613352 2.439891 4.765552 5.935788 11 12 13 14 15 11 C 0.000000 12 H 1.079954 0.000000 13 C 2.942031 2.700335 0.000000 14 H 4.021832 3.722832 1.080123 0.000000 15 S 5.502390 5.990019 4.869675 5.091895 0.000000 16 O 5.817265 6.473517 5.829048 6.219946 1.406422 17 O 6.110459 6.504944 4.808081 4.743421 1.406909 18 H 2.700638 2.084403 1.079967 1.800785 5.528027 19 H 1.079813 1.800193 4.021549 5.101434 6.074427 16 17 18 19 16 O 0.000000 17 O 2.622935 0.000000 18 H 6.423113 5.626609 0.000000 19 H 6.164454 6.841111 3.722659 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742230 0.774731 1.344862 2 6 0 -1.613785 0.896696 0.163109 3 6 0 -2.051160 -0.365854 -0.490571 4 6 0 -1.513952 -1.625220 0.053728 5 6 0 -0.702514 -1.653320 1.128196 6 6 0 -0.314188 -0.418469 1.799583 7 1 0 -0.453843 1.706429 1.833987 8 1 0 -1.812526 -2.540437 -0.458052 9 1 0 -0.309961 -2.586241 1.530825 10 1 0 0.329604 -0.504517 2.674243 11 6 0 -2.902676 -0.388903 -1.529528 12 1 0 -3.337957 0.496914 -1.967886 13 6 0 -1.976748 2.110501 -0.284065 14 1 0 -1.665218 3.032632 0.184219 15 16 0 2.491959 0.205457 -0.623469 16 8 0 2.827673 -1.138756 -0.865153 17 8 0 2.687283 1.158530 0.392844 18 1 0 -2.610327 2.268089 -1.144340 19 1 0 -3.227237 -1.299356 -2.010914 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3521719 0.5587352 0.5241383 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 320.1248508509 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000166 -0.000153 0.000115 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) = -0.138973713945E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004895 0.000047982 -0.000009259 2 6 -0.000003159 -0.000022305 0.000000681 3 6 0.000019268 0.000000344 0.000014393 4 6 -0.000001105 -0.000000012 0.000000410 5 6 -0.000010266 -0.000004684 -0.000017385 6 6 0.000013356 -0.000001920 0.000010435 7 1 -0.000003014 -0.000000465 0.000001268 8 1 0.000004149 0.000000397 0.000006425 9 1 0.000001359 -0.000000951 0.000003375 10 1 -0.000002526 -0.000002355 -0.000004764 11 6 -0.000003089 0.000004532 0.000006038 12 1 -0.000000284 -0.000001679 -0.000000018 13 6 -0.000001331 0.000003103 0.000001856 14 1 0.000000873 -0.000000636 -0.000000594 15 16 -0.000003837 -0.000011962 -0.000025578 16 8 -0.000004171 0.000012158 0.000030182 17 8 -0.000011869 -0.000020236 -0.000014071 18 1 0.000000997 -0.000000374 -0.000001659 19 1 -0.000000245 -0.000000936 -0.000001734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047982 RMS 0.000011136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042865 RMS 0.000009555 Search for a local minimum. Step number 48 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 47 48 DE= -1.15D-07 DEPred=-5.26D-08 R= 2.19D+00 Trust test= 2.19D+00 RLast= 7.07D-03 DXMaxT set to 1.45D+00 ITU= 0 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 0 0 -1 0 1 ITU= 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00014 0.00057 0.00107 0.00130 0.00753 Eigenvalues --- 0.00979 0.01633 0.01653 0.01927 0.02024 Eigenvalues --- 0.02091 0.02170 0.02388 0.02609 0.03096 Eigenvalues --- 0.03449 0.04154 0.04409 0.04663 0.07863 Eigenvalues --- 0.08765 0.11140 0.13947 0.15363 0.15989 Eigenvalues --- 0.16006 0.16047 0.16081 0.16294 0.18971 Eigenvalues --- 0.23171 0.24962 0.25104 0.33527 0.33678 Eigenvalues --- 0.33820 0.34368 0.36004 0.37046 0.37163 Eigenvalues --- 0.37218 0.37293 0.41466 0.42518 0.43091 Eigenvalues --- 0.47288 0.53606 0.56504 0.64274 0.77934 Eigenvalues --- 0.82209 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-5.44434475D-08. DidBck=F Rises=F RFO-DIIS coefs: 4.47906 -3.37852 -0.31397 0.52550 -0.31208 Iteration 1 RMS(Cart)= 0.00398280 RMS(Int)= 0.00000960 Iteration 2 RMS(Cart)= 0.00000803 RMS(Int)= 0.00000696 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78440 0.00001 -0.00002 0.00001 -0.00001 2.78439 R2 2.54497 -0.00002 -0.00007 0.00002 -0.00004 2.54493 R3 2.06186 0.00000 0.00009 0.00000 0.00009 2.06194 R4 7.23506 0.00001 -0.00259 -0.00032 -0.00290 7.23215 R5 2.81095 0.00001 -0.00002 0.00001 -0.00001 2.81094 R6 2.53887 0.00000 0.00000 0.00001 0.00001 2.53888 R7 2.78429 0.00000 -0.00005 -0.00001 -0.00006 2.78423 R8 2.53888 0.00000 0.00006 0.00000 0.00006 2.53894 R9 2.54497 0.00001 -0.00005 0.00002 -0.00003 2.54493 R10 2.06031 0.00000 0.00006 0.00000 0.00006 2.06037 R11 8.43646 0.00000 -0.00079 0.00102 0.00023 8.43669 R12 2.75564 -0.00001 -0.00008 0.00002 -0.00006 2.75559 R13 2.05846 0.00000 -0.00003 0.00001 -0.00003 2.05843 R14 2.05876 0.00000 0.00003 0.00000 0.00003 2.05879 R15 2.04082 0.00000 -0.00002 0.00001 -0.00001 2.04080 R16 2.04055 0.00000 0.00002 -0.00001 0.00001 2.04056 R17 2.04114 0.00000 -0.00001 0.00000 -0.00002 2.04112 R18 2.04084 0.00000 0.00000 0.00000 0.00000 2.04084 R19 2.65775 0.00001 0.00004 -0.00002 0.00002 2.65778 R20 2.65867 0.00002 0.00000 0.00001 0.00001 2.65868 A1 2.13193 0.00001 0.00006 0.00000 0.00006 2.13198 A2 2.03220 -0.00001 -0.00018 0.00001 -0.00017 2.03203 A3 1.67061 0.00002 0.00272 0.00078 0.00350 1.67411 A4 2.11904 0.00000 0.00012 -0.00001 0.00011 2.11915 A5 1.34217 0.00000 -0.00018 -0.00033 -0.00051 1.34166 A6 1.70537 -0.00001 -0.00209 -0.00048 -0.00257 1.70280 A7 2.04443 0.00000 -0.00010 0.00001 -0.00009 2.04434 A8 2.09617 0.00000 0.00005 0.00001 0.00007 2.09624 A9 2.14258 0.00000 0.00004 -0.00003 0.00002 2.14259 A10 2.04422 -0.00001 -0.00001 -0.00003 -0.00003 2.04419 A11 2.14213 0.00001 0.00004 0.00000 0.00004 2.14216 A12 2.09682 0.00000 -0.00003 0.00003 0.00000 2.09682 A13 2.13206 0.00001 0.00002 0.00001 0.00003 2.13209 A14 2.03113 0.00000 0.00013 0.00000 0.00013 2.03126 A15 1.75728 0.00001 0.00013 0.00059 0.00073 1.75801 A16 2.11998 0.00000 -0.00015 -0.00002 -0.00016 2.11983 A17 1.13794 -0.00002 -0.00090 -0.00104 -0.00194 1.13600 A18 1.83504 0.00001 -0.00003 0.00054 0.00051 1.83555 A19 2.10611 0.00000 -0.00003 0.00000 -0.00003 2.10609 A20 2.12928 0.00000 -0.00011 0.00000 -0.00011 2.12917 A21 2.04779 0.00000 0.00014 0.00000 0.00014 2.04793 A22 2.10619 0.00000 -0.00001 -0.00002 -0.00003 2.10616 A23 2.12807 0.00000 -0.00017 0.00002 -0.00016 2.12792 A24 2.04893 0.00000 0.00019 0.00000 0.00018 2.04911 A25 2.15949 0.00000 -0.00006 -0.00003 -0.00009 2.15940 A26 2.15282 0.00000 -0.00007 -0.00001 -0.00008 2.15274 A27 1.97087 0.00000 0.00013 0.00004 0.00017 1.97104 A28 2.15206 0.00000 -0.00001 -0.00002 -0.00002 2.15204 A29 2.15971 0.00000 -0.00007 -0.00002 -0.00010 2.15961 A30 1.97141 0.00000 0.00008 0.00004 0.00012 1.97153 A31 2.01761 -0.00004 -0.00237 -0.00075 -0.00310 2.01451 A32 1.20807 0.00004 0.00049 0.00016 0.00062 1.20869 A33 2.40157 0.00000 0.00015 -0.00004 0.00005 2.40162 A34 1.40670 0.00003 0.00374 0.00044 0.00419 1.41089 D1 0.03827 0.00000 0.00055 0.00031 0.00085 0.03912 D2 -3.09910 0.00000 0.00072 0.00032 0.00104 -3.09806 D3 -3.10915 0.00000 0.00105 0.00027 0.00132 -3.10784 D4 0.03666 0.00000 0.00123 0.00028 0.00151 0.03817 D5 1.40150 0.00001 0.00201 0.00040 0.00242 1.40391 D6 -1.73587 0.00001 0.00219 0.00041 0.00261 -1.73326 D7 0.00089 0.00000 0.00030 -0.00006 0.00024 0.00113 D8 -3.14077 0.00001 -0.00035 -0.00004 -0.00039 -3.14116 D9 -3.13459 0.00000 -0.00022 -0.00002 -0.00024 -3.13483 D10 0.00694 0.00000 -0.00088 0.00000 -0.00087 0.00606 D11 -1.54449 -0.00002 -0.00285 -0.00079 -0.00364 -1.54813 D12 1.59703 -0.00002 -0.00350 -0.00077 -0.00428 1.59276 D13 -1.61475 0.00000 0.00666 -0.00057 0.00609 -1.60866 D14 2.33062 -0.00001 0.00628 -0.00062 0.00564 2.33627 D15 0.50969 0.00000 0.00614 -0.00073 0.00542 0.51511 D16 -1.82812 -0.00001 0.00576 -0.00078 0.00497 -1.82314 D17 2.61392 0.00000 0.00667 -0.00066 0.00602 2.61994 D18 0.27611 -0.00001 0.00629 -0.00070 0.00557 0.28168 D19 -0.05861 0.00000 -0.00131 -0.00044 -0.00174 -0.06036 D20 3.07762 0.00000 -0.00135 -0.00052 -0.00187 3.07575 D21 3.07863 0.00000 -0.00149 -0.00045 -0.00194 3.07669 D22 -0.06832 0.00000 -0.00153 -0.00053 -0.00206 -0.07038 D23 -0.00559 0.00000 -0.00055 0.00001 -0.00053 -0.00613 D24 3.13905 0.00000 -0.00049 0.00000 -0.00049 3.13856 D25 3.14047 0.00000 -0.00036 0.00003 -0.00033 3.14014 D26 0.00193 0.00000 -0.00030 0.00001 -0.00029 0.00164 D27 0.04415 0.00000 0.00133 0.00037 0.00169 0.04584 D28 -3.10247 0.00000 0.00221 0.00023 0.00244 -3.10003 D29 -1.13079 0.00002 0.00231 0.00124 0.00355 -1.12724 D30 -3.09223 0.00000 0.00137 0.00044 0.00181 -3.09042 D31 0.04434 0.00000 0.00225 0.00031 0.00256 0.04690 D32 2.01602 0.00002 0.00236 0.00131 0.00367 2.01969 D33 -0.00465 0.00000 -0.00027 0.00002 -0.00026 -0.00491 D34 -3.14079 0.00000 -0.00030 0.00003 -0.00028 -3.14106 D35 3.13142 0.00000 -0.00032 -0.00007 -0.00039 3.13104 D36 -0.00471 0.00000 -0.00035 -0.00005 -0.00041 -0.00511 D37 -0.00520 0.00000 -0.00050 -0.00013 -0.00062 -0.00582 D38 3.13731 0.00000 -0.00045 -0.00015 -0.00060 3.13671 D39 -3.14151 0.00000 -0.00143 0.00002 -0.00141 3.14026 D40 0.00099 0.00000 -0.00138 0.00000 -0.00138 -0.00039 D41 1.51632 0.00000 -0.00092 -0.00005 -0.00097 1.51535 D42 -1.62436 0.00000 -0.00088 -0.00007 -0.00095 -1.62530 D43 0.58135 -0.00001 0.00404 -0.00110 0.00294 0.58430 D44 -1.52404 -0.00001 0.00402 -0.00092 0.00311 -1.52092 D45 2.69829 0.00000 0.00421 -0.00063 0.00360 2.70189 D46 -0.01880 0.00000 -0.00035 -0.00004 -0.00039 -0.01919 D47 3.12286 -0.00001 0.00027 -0.00006 0.00021 3.12307 D48 3.12192 0.00000 -0.00040 -0.00002 -0.00042 3.12150 D49 -0.01960 0.00000 0.00023 -0.00004 0.00019 -0.01942 D50 0.33403 0.00000 -0.00392 0.00033 -0.00358 0.33044 D51 1.84601 0.00001 -0.00568 -0.00024 -0.00592 1.84009 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.022013 0.001800 NO RMS Displacement 0.003983 0.001200 NO Predicted change in Energy=-2.326859D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.415582 -0.477509 -0.089234 2 6 0 0.052578 -0.601845 -0.081387 3 6 0 0.838974 0.653541 0.053501 4 6 0 0.084265 1.918426 0.088699 5 6 0 -1.261652 1.951260 0.055742 6 6 0 -2.034053 0.717042 -0.024444 7 1 0 -1.981398 -1.408094 -0.155849 8 1 0 0.674471 2.833288 0.147351 9 1 0 -1.817008 2.887825 0.086407 10 1 0 -3.119984 0.804542 -0.030115 11 6 0 2.179169 0.664793 0.147721 12 1 0 2.788436 -0.226823 0.137824 13 6 0 0.627151 -1.810673 -0.198163 14 1 0 0.064793 -2.727720 -0.295259 15 16 0 -1.704863 0.552037 -3.763873 16 8 0 -1.696722 1.937599 -4.005138 17 8 0 -2.649167 -0.442234 -3.449039 18 1 0 1.695422 -1.969134 -0.202215 19 1 0 2.759638 1.569959 0.246399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473436 0.000000 3 C 2.526395 1.487484 0.000000 4 C 2.832262 2.526203 1.473349 0.000000 5 C 2.437956 2.874778 2.469152 1.346721 0.000000 6 C 1.346720 2.469156 2.874786 2.437909 1.458193 7 H 1.091134 2.189210 3.499810 3.923328 3.442101 8 H 3.922457 3.498458 2.187959 1.090300 2.129540 9 H 3.393739 3.962487 3.470929 2.134146 1.089273 10 H 2.133574 3.470692 3.962719 3.394417 2.185344 11 C 3.779316 2.485810 1.343550 2.442069 3.674603 12 H 4.217601 2.770129 2.140690 3.452107 4.599347 13 C 2.441711 1.343517 2.486073 3.779312 4.217130 14 H 2.701371 2.136641 3.486246 4.662025 4.876013 15 S 3.827090 4.240371 4.588437 4.462097 4.091909 16 O 4.609348 4.990455 4.954908 4.464503 4.084142 17 O 3.579283 4.320414 5.063165 5.055685 4.465142 18 H 3.451964 2.140798 2.770797 4.218244 4.917348 19 H 4.662321 3.486022 2.136815 2.702576 4.043824 6 7 8 9 10 6 C 0.000000 7 H 2.129845 0.000000 8 H 3.441528 5.013471 0.000000 9 H 2.184422 4.305883 2.492820 0.000000 10 H 1.089465 2.491575 4.306413 2.459958 0.000000 11 C 4.217062 4.658254 2.639411 4.573299 5.303978 12 H 4.916667 4.922698 3.719304 5.560017 6.000112 13 C 3.674443 2.639771 4.657037 5.303846 4.572594 14 H 4.042880 2.438801 5.611810 5.934744 4.763400 15 S 3.757515 4.115388 5.114979 4.504791 4.000910 16 O 4.177256 5.108005 4.864975 4.202159 4.371533 17 O 3.667442 3.496269 5.891488 4.927592 3.669491 18 H 4.599579 3.719667 4.922173 6.000876 5.559769 19 H 4.876505 5.613201 2.440027 4.765296 5.935678 11 12 13 14 15 11 C 0.000000 12 H 1.079946 0.000000 13 C 2.942164 2.700485 0.000000 14 H 4.021934 3.722938 1.080115 0.000000 15 S 5.513528 6.001633 4.871856 5.091147 0.000000 16 O 5.821409 6.478078 5.826061 6.215411 1.406434 17 O 6.121684 6.517631 4.814050 4.747142 1.406913 18 H 2.700747 2.084694 1.079967 1.800850 5.532057 19 H 1.079819 1.800290 4.021668 5.101531 6.086889 16 17 18 19 16 O 0.000000 17 O 2.622976 0.000000 18 H 6.421170 5.634602 0.000000 19 H 6.170078 6.852762 3.722766 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738320 0.775585 1.341867 2 6 0 -1.613540 0.897807 0.162857 3 6 0 -2.055676 -0.364752 -0.487580 4 6 0 -1.517474 -1.624275 0.055283 5 6 0 -0.702463 -1.652621 1.127016 6 6 0 -0.310470 -0.417790 1.796241 7 1 0 -0.447464 1.707385 1.829437 8 1 0 -1.817709 -2.539497 -0.455582 9 1 0 -0.309686 -2.585782 1.528827 10 1 0 0.336337 -0.503778 2.668699 11 6 0 -2.912327 -0.387682 -1.522349 12 1 0 -3.348805 0.498311 -1.959140 13 6 0 -1.975304 2.111744 -0.284940 14 1 0 -1.660545 3.033852 0.181206 15 16 0 2.495165 0.205254 -0.624326 16 8 0 2.823235 -1.140181 -0.869752 17 8 0 2.692994 1.153456 0.396057 18 1 0 -2.611057 2.269351 -1.143605 19 1 0 -3.240113 -1.298197 -2.001438 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3543911 0.5580462 0.5233297 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 320.1070364365 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 -0.000557 0.000469 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138977763265E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017158 -0.000023526 0.000039766 2 6 0.000002155 -0.000013289 0.000000291 3 6 0.000069126 -0.000002594 0.000007337 4 6 0.000021430 0.000039021 -0.000058275 5 6 -0.000025721 0.000007915 -0.000003914 6 6 -0.000016282 -0.000010554 -0.000016287 7 1 -0.000006655 0.000027654 -0.000015796 8 1 0.000009942 -0.000020116 0.000050062 9 1 -0.000014627 0.000000699 -0.000011465 10 1 -0.000000512 0.000012694 0.000015566 11 6 -0.000049924 0.000002332 0.000000542 12 1 0.000008397 0.000002392 -0.000001981 13 6 -0.000004824 0.000016365 0.000004742 14 1 0.000007046 -0.000002511 -0.000006633 15 16 -0.000002034 0.000008770 -0.000026331 16 8 -0.000007207 -0.000008604 0.000029727 17 8 -0.000009457 -0.000017560 -0.000014247 18 1 -0.000001268 -0.000009068 0.000002650 19 1 0.000003258 -0.000010022 0.000004247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069126 RMS 0.000020784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041591 RMS 0.000012188 Search for a local minimum. Step number 49 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 47 48 49 DE= -4.05D-07 DEPred=-2.33D-07 R= 1.74D+00 Trust test= 1.74D+00 RLast= 2.12D-02 DXMaxT set to 1.45D+00 ITU= 0 0 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 0 0 -1 0 ITU= 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00014 0.00060 0.00102 0.00110 0.00447 Eigenvalues --- 0.00872 0.01628 0.01653 0.01895 0.02004 Eigenvalues --- 0.02076 0.02163 0.02382 0.02649 0.03163 Eigenvalues --- 0.03425 0.04150 0.04280 0.04464 0.07607 Eigenvalues --- 0.08743 0.11218 0.14270 0.15125 0.15987 Eigenvalues --- 0.16018 0.16051 0.16081 0.16358 0.18913 Eigenvalues --- 0.23165 0.24971 0.25099 0.33527 0.33726 Eigenvalues --- 0.33822 0.34539 0.36006 0.37041 0.37164 Eigenvalues --- 0.37236 0.37304 0.41724 0.42501 0.43042 Eigenvalues --- 0.47286 0.53750 0.56873 0.64619 0.78045 Eigenvalues --- 0.83484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-6.37019089D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.19020 -2.03383 0.82555 -0.02268 0.04076 Iteration 1 RMS(Cart)= 0.00411334 RMS(Int)= 0.00000584 Iteration 2 RMS(Cart)= 0.00000644 RMS(Int)= 0.00000293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78439 0.00002 -0.00003 0.00000 -0.00003 2.78436 R2 2.54493 0.00001 -0.00003 0.00000 -0.00002 2.54491 R3 2.06194 -0.00002 0.00009 -0.00001 0.00008 2.06203 R4 7.23215 0.00002 -0.00167 0.00010 -0.00157 7.23059 R5 2.81094 0.00001 -0.00004 0.00002 -0.00002 2.81092 R6 2.53888 0.00000 0.00000 -0.00001 0.00000 2.53888 R7 2.78423 0.00002 -0.00004 -0.00001 -0.00005 2.78418 R8 2.53894 -0.00004 0.00005 -0.00002 0.00003 2.53897 R9 2.54493 0.00004 -0.00001 -0.00002 -0.00004 2.54490 R10 2.06037 -0.00001 0.00007 -0.00001 0.00006 2.06043 R11 8.43669 0.00000 0.00039 0.00232 0.00270 8.43939 R12 2.75559 0.00000 -0.00004 0.00000 -0.00004 2.75555 R13 2.05843 0.00001 -0.00004 0.00000 -0.00004 2.05839 R14 2.05879 0.00000 0.00004 -0.00001 0.00003 2.05882 R15 2.04080 0.00000 -0.00001 0.00000 -0.00001 2.04080 R16 2.04056 -0.00001 0.00000 -0.00001 -0.00001 2.04055 R17 2.04112 0.00000 -0.00002 0.00000 -0.00002 2.04110 R18 2.04084 0.00000 0.00000 0.00000 0.00000 2.04085 R19 2.65778 0.00000 0.00001 0.00002 0.00003 2.65780 R20 2.65868 0.00002 0.00000 0.00000 0.00000 2.65868 A1 2.13198 0.00001 0.00013 -0.00003 0.00010 2.13208 A2 2.03203 0.00001 -0.00021 0.00002 -0.00019 2.03184 A3 1.67411 0.00002 0.00273 0.00093 0.00366 1.67777 A4 2.11915 -0.00001 0.00009 0.00001 0.00010 2.11925 A5 1.34166 0.00000 -0.00010 -0.00032 -0.00042 1.34124 A6 1.70280 -0.00002 -0.00219 -0.00068 -0.00287 1.69993 A7 2.04434 0.00001 -0.00013 0.00001 -0.00011 2.04423 A8 2.09624 0.00000 0.00010 0.00000 0.00010 2.09633 A9 2.14259 -0.00001 0.00003 -0.00001 0.00002 2.14261 A10 2.04419 -0.00001 -0.00003 -0.00002 -0.00005 2.04414 A11 2.14216 0.00000 0.00005 -0.00001 0.00004 2.14220 A12 2.09682 0.00001 -0.00002 0.00003 0.00001 2.09683 A13 2.13209 0.00000 0.00010 -0.00001 0.00009 2.13218 A14 2.03126 -0.00001 0.00002 0.00002 0.00004 2.03130 A15 1.75801 0.00001 0.00040 0.00086 0.00126 1.75928 A16 2.11983 0.00001 -0.00012 -0.00001 -0.00013 2.11970 A17 1.13600 -0.00002 -0.00146 -0.00170 -0.00317 1.13283 A18 1.83555 0.00003 0.00062 0.00090 0.00152 1.83707 A19 2.10609 0.00000 -0.00010 0.00002 -0.00008 2.10600 A20 2.12917 0.00001 -0.00006 0.00001 -0.00005 2.12912 A21 2.04793 -0.00001 0.00016 -0.00003 0.00014 2.04806 A22 2.10616 0.00000 -0.00004 0.00000 -0.00004 2.10612 A23 2.12792 0.00001 -0.00015 0.00003 -0.00011 2.12780 A24 2.04911 -0.00001 0.00019 -0.00004 0.00015 2.04926 A25 2.15940 0.00001 -0.00010 0.00000 -0.00011 2.15929 A26 2.15274 0.00001 -0.00006 0.00000 -0.00006 2.15268 A27 1.97104 -0.00001 0.00016 0.00000 0.00016 1.97120 A28 2.15204 0.00000 -0.00001 -0.00001 -0.00002 2.15202 A29 2.15961 0.00001 -0.00010 0.00000 -0.00010 2.15951 A30 1.97153 -0.00001 0.00011 0.00001 0.00012 1.97165 A31 2.01451 -0.00003 -0.00312 -0.00130 -0.00442 2.01009 A32 1.20869 0.00003 0.00175 -0.00003 0.00172 1.21041 A33 2.40162 0.00000 0.00005 0.00003 0.00010 2.40172 A34 1.41089 0.00003 0.00377 0.00047 0.00424 1.41513 D1 0.03912 0.00000 0.00059 0.00043 0.00101 0.04014 D2 -3.09806 0.00000 0.00075 0.00047 0.00122 -3.09684 D3 -3.10784 0.00000 0.00108 0.00035 0.00143 -3.10641 D4 0.03817 0.00000 0.00124 0.00039 0.00163 0.03980 D5 1.40391 0.00001 0.00216 0.00062 0.00279 1.40670 D6 -1.73326 0.00000 0.00232 0.00067 0.00299 -1.73027 D7 0.00113 0.00000 0.00021 -0.00008 0.00013 0.00126 D8 -3.14116 0.00001 -0.00033 -0.00005 -0.00038 -3.14154 D9 -3.13483 0.00000 -0.00030 0.00000 -0.00031 -3.13513 D10 0.00606 0.00001 -0.00084 0.00003 -0.00081 0.00525 D11 -1.54813 -0.00001 -0.00299 -0.00101 -0.00400 -1.55213 D12 1.59276 -0.00001 -0.00353 -0.00098 -0.00451 1.58825 D13 -1.60866 0.00000 0.00446 -0.00214 0.00230 -1.60635 D14 2.33627 -0.00001 0.00364 -0.00225 0.00139 2.33766 D15 0.51511 0.00001 0.00401 -0.00236 0.00165 0.51676 D16 -1.82314 0.00000 0.00320 -0.00247 0.00073 -1.82241 D17 2.61994 0.00000 0.00453 -0.00223 0.00229 2.62224 D18 0.28168 -0.00001 0.00372 -0.00234 0.00138 0.28306 D19 -0.06036 0.00000 -0.00131 -0.00057 -0.00188 -0.06224 D20 3.07575 0.00000 -0.00141 -0.00064 -0.00205 3.07371 D21 3.07669 0.00000 -0.00148 -0.00061 -0.00209 3.07460 D22 -0.07038 0.00000 -0.00157 -0.00069 -0.00226 -0.07264 D23 -0.00613 0.00001 -0.00045 -0.00003 -0.00048 -0.00661 D24 3.13856 0.00000 -0.00043 -0.00005 -0.00048 3.13808 D25 3.14014 0.00000 -0.00027 0.00001 -0.00026 3.13988 D26 0.00164 0.00000 -0.00025 0.00000 -0.00026 0.00138 D27 0.04584 0.00000 0.00137 0.00040 0.00177 0.04762 D28 -3.10003 -0.00002 0.00186 0.00028 0.00215 -3.09788 D29 -1.12724 0.00002 0.00286 0.00190 0.00476 -1.12248 D30 -3.09042 0.00000 0.00146 0.00048 0.00194 -3.08848 D31 0.04690 -0.00002 0.00195 0.00035 0.00231 0.04921 D32 2.01969 0.00002 0.00295 0.00197 0.00492 2.02461 D33 -0.00491 0.00000 -0.00024 0.00001 -0.00023 -0.00514 D34 -3.14106 0.00000 -0.00028 0.00004 -0.00024 -3.14130 D35 3.13104 0.00000 -0.00033 -0.00006 -0.00040 3.13064 D36 -0.00511 0.00000 -0.00037 -0.00004 -0.00041 -0.00552 D37 -0.00582 0.00000 -0.00060 -0.00006 -0.00066 -0.00648 D38 3.13671 0.00000 -0.00055 -0.00007 -0.00063 3.13609 D39 3.14026 0.00002 -0.00112 0.00007 -0.00105 3.13921 D40 -0.00039 0.00002 -0.00107 0.00005 -0.00102 -0.00141 D41 1.51535 0.00000 -0.00108 -0.00006 -0.00115 1.51420 D42 -1.62530 0.00000 -0.00104 -0.00008 -0.00112 -1.62642 D43 0.58430 -0.00001 0.00199 -0.00269 -0.00070 0.58359 D44 -1.52092 -0.00001 0.00197 -0.00240 -0.00043 -1.52135 D45 2.70189 -0.00001 0.00243 -0.00195 0.00049 2.70238 D46 -0.01919 0.00000 -0.00023 -0.00012 -0.00034 -0.01953 D47 3.12307 -0.00001 0.00029 -0.00014 0.00014 3.12321 D48 3.12150 0.00000 -0.00027 -0.00010 -0.00037 3.12113 D49 -0.01942 -0.00001 0.00024 -0.00013 0.00011 -0.01931 D50 0.33044 0.00000 -0.00273 0.00120 -0.00152 0.32892 D51 1.84009 0.00001 -0.00333 -0.00023 -0.00356 1.83654 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.016984 0.001800 NO RMS Displacement 0.004114 0.001200 NO Predicted change in Energy=-2.773880D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414132 -0.476504 -0.091681 2 6 0 0.053960 -0.601321 -0.082192 3 6 0 0.840442 0.653700 0.055460 4 6 0 0.086069 1.918799 0.089044 5 6 0 -1.259773 1.952124 0.054302 6 6 0 -2.032399 0.718151 -0.027122 7 1 0 -1.980023 -1.407047 -0.158934 8 1 0 0.676452 2.833585 0.147666 9 1 0 -1.814770 2.888899 0.084360 10 1 0 -3.118323 0.805802 -0.034373 11 6 0 2.180368 0.664441 0.153679 12 1 0 2.789232 -0.227464 0.145490 13 6 0 0.628412 -1.810087 -0.200202 14 1 0 0.065957 -2.726872 -0.299067 15 16 0 -1.713244 0.548722 -3.765877 16 8 0 -1.703104 1.935036 -4.002794 17 8 0 -2.658154 -0.444458 -3.449424 18 1 0 1.696674 -1.968633 -0.203573 19 1 0 2.760824 1.569410 0.254170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473419 0.000000 3 C 2.526284 1.487474 0.000000 4 C 2.832091 2.526135 1.473324 0.000000 5 C 2.437903 2.874823 2.469172 1.346702 0.000000 6 C 1.346708 2.469197 2.874750 2.437818 1.458174 7 H 1.091177 2.189103 3.499667 3.923198 3.442130 8 H 3.922310 3.498415 2.187988 1.090331 2.129473 9 H 3.393735 3.962516 3.470894 2.134082 1.089253 10 H 2.133509 3.470686 3.962704 3.394425 2.185436 11 C 3.779204 2.485840 1.343564 2.442065 3.674585 12 H 4.217408 2.770075 2.140639 3.452060 4.599278 13 C 2.441763 1.343516 2.486075 3.779205 4.217138 14 H 2.701449 2.136620 3.486228 4.661898 4.876006 15 S 3.826261 4.244426 4.597276 4.469346 4.094990 16 O 4.603893 4.989139 4.957910 4.465931 4.081282 17 O 3.580930 4.326480 5.072508 5.063250 4.469360 18 H 3.451968 2.140744 2.770715 4.218033 4.917257 19 H 4.662149 3.486019 2.136792 2.702528 4.043713 6 7 8 9 10 6 C 0.000000 7 H 2.129926 0.000000 8 H 3.441437 5.013364 0.000000 9 H 2.184477 4.306002 2.492640 0.000000 10 H 1.089480 2.491574 4.306433 2.460212 0.000000 11 C 4.216987 4.658073 2.639505 4.573199 5.303911 12 H 4.916513 4.922386 3.719390 5.559882 5.999932 13 C 3.674488 2.639712 4.656932 5.303828 4.572570 14 H 4.042924 2.438772 5.611681 5.934732 4.763348 15 S 3.756176 4.111720 5.123189 4.506780 3.995555 16 O 4.170757 5.101124 4.867853 4.198471 4.361924 17 O 3.668158 3.494820 5.899510 4.930537 3.665717 18 H 4.599558 3.719607 4.921943 6.000731 5.559705 19 H 4.876347 5.612984 2.440100 4.765076 5.935548 11 12 13 14 15 11 C 0.000000 12 H 1.079943 0.000000 13 C 2.942293 2.700618 0.000000 14 H 4.022029 3.723023 1.080104 0.000000 15 S 5.525986 6.014445 4.874564 5.090565 0.000000 16 O 5.828553 6.485812 5.824227 6.211325 1.406449 17 O 6.133784 6.530277 4.819119 4.749205 1.406913 18 H 2.700865 2.084993 1.079969 1.800912 5.536663 19 H 1.079814 1.800382 4.021771 5.101610 6.100809 16 17 18 19 16 O 0.000000 17 O 2.623038 0.000000 18 H 6.421154 5.641205 0.000000 19 H 6.179165 6.865683 3.722861 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734446 0.773147 1.340443 2 6 0 -1.613274 0.898763 0.164498 3 6 0 -2.060921 -0.362110 -0.485418 4 6 0 -1.522307 -1.623276 0.053133 5 6 0 -0.703665 -1.654753 1.121983 6 6 0 -0.307319 -0.421633 1.791757 7 1 0 -0.440650 1.703797 1.828544 8 1 0 -1.825033 -2.537181 -0.458684 9 1 0 -0.311117 -2.589245 1.520862 10 1 0 0.342462 -0.509881 2.661793 11 6 0 -2.922873 -0.382159 -1.515855 12 1 0 -3.360133 0.505228 -1.949012 13 6 0 -1.973123 2.114013 -0.281274 14 1 0 -1.654537 3.034889 0.184682 15 16 0 2.499064 0.205380 -0.624835 16 8 0 2.820057 -1.141422 -0.872193 17 8 0 2.699567 1.150417 0.397959 18 1 0 -2.610986 2.273888 -1.137955 19 1 0 -3.254461 -1.291472 -1.994599 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3566922 0.5571982 0.5221855 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 320.0699307844 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000933 -0.000517 0.000577 Ang= -0.14 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) = -0.138983225884E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009955 -0.000087460 0.000080861 2 6 0.000011092 0.000001323 -0.000000582 3 6 0.000094374 -0.000002018 -0.000002182 4 6 0.000054897 0.000083026 -0.000089091 5 6 -0.000040062 0.000004732 0.000001256 6 6 -0.000038191 -0.000021296 -0.000041717 7 1 -0.000012514 0.000051876 -0.000032010 8 1 0.000011322 -0.000035384 0.000079815 9 1 -0.000028272 0.000003528 -0.000025641 10 1 0.000004249 0.000024581 0.000035424 11 6 -0.000078766 -0.000005164 -0.000005146 12 1 0.000017721 0.000007825 -0.000003181 13 6 -0.000007126 0.000027593 0.000006857 14 1 0.000011615 -0.000006342 -0.000011858 15 16 0.000002804 0.000033715 -0.000028458 16 8 -0.000011765 -0.000034925 0.000030768 17 8 -0.000007241 -0.000013256 -0.000011466 18 1 -0.000003695 -0.000017554 0.000006340 19 1 0.000009603 -0.000014800 0.000010010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094374 RMS 0.000036185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077017 RMS 0.000018222 Search for a local minimum. Step number 50 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 47 48 49 50 DE= -5.46D-07 DEPred=-2.77D-07 R= 1.97D+00 Trust test= 1.97D+00 RLast= 1.64D-02 DXMaxT set to 1.45D+00 ITU= 0 0 0 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 0 0 -1 ITU= 0 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00015 0.00058 0.00068 0.00109 0.00271 Eigenvalues --- 0.00863 0.01618 0.01652 0.01881 0.01989 Eigenvalues --- 0.02096 0.02162 0.02377 0.02639 0.03294 Eigenvalues --- 0.03347 0.04058 0.04185 0.04446 0.07472 Eigenvalues --- 0.08711 0.10958 0.14134 0.15855 0.15991 Eigenvalues --- 0.16039 0.16077 0.16118 0.17098 0.18976 Eigenvalues --- 0.23210 0.25006 0.25102 0.33496 0.33778 Eigenvalues --- 0.33861 0.34731 0.35842 0.37006 0.37165 Eigenvalues --- 0.37236 0.37259 0.42314 0.42480 0.43099 Eigenvalues --- 0.47322 0.53920 0.57918 0.65293 0.78220 Eigenvalues --- 0.83820 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-1.08993888D-07. DidBck=F Rises=F RFO-DIIS coefs: 4.51046 -4.84832 -0.55551 2.09894 -0.20557 Iteration 1 RMS(Cart)= 0.01197163 RMS(Int)= 0.00004811 Iteration 2 RMS(Cart)= 0.00005148 RMS(Int)= 0.00001521 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78436 0.00003 -0.00005 -0.00001 -0.00005 2.78431 R2 2.54491 0.00002 -0.00002 0.00001 -0.00003 2.54488 R3 2.06203 -0.00004 0.00010 0.00003 0.00013 2.06216 R4 7.23059 0.00001 -0.00221 -0.00158 -0.00378 7.22681 R5 2.81092 0.00003 -0.00002 0.00000 0.00000 2.81092 R6 2.53888 0.00000 0.00000 0.00000 -0.00001 2.53887 R7 2.78418 0.00004 -0.00008 0.00000 -0.00008 2.78410 R8 2.53897 -0.00005 0.00000 0.00002 0.00002 2.53899 R9 2.54490 0.00008 -0.00001 -0.00005 -0.00006 2.54484 R10 2.06043 -0.00002 0.00009 -0.00002 0.00007 2.06050 R11 8.43939 0.00000 0.00961 0.00248 0.01208 8.45147 R12 2.75555 0.00001 -0.00003 0.00000 -0.00004 2.75551 R13 2.05839 0.00002 -0.00005 0.00001 -0.00004 2.05835 R14 2.05882 0.00000 0.00003 0.00001 0.00004 2.05886 R15 2.04080 0.00000 0.00000 0.00000 0.00000 2.04079 R16 2.04055 -0.00001 -0.00005 0.00001 -0.00004 2.04051 R17 2.04110 0.00000 -0.00004 0.00002 -0.00002 2.04108 R18 2.04085 0.00000 0.00001 0.00000 0.00000 2.04085 R19 2.65780 -0.00003 0.00003 0.00000 0.00005 2.65785 R20 2.65868 0.00001 0.00001 -0.00001 0.00001 2.65869 A1 2.13208 0.00000 0.00015 -0.00001 0.00014 2.13222 A2 2.03184 0.00002 -0.00029 -0.00001 -0.00028 2.03157 A3 1.67777 0.00001 0.00832 0.00135 0.00968 1.68745 A4 2.11925 -0.00002 0.00014 0.00003 0.00014 2.11939 A5 1.34124 -0.00001 -0.00132 -0.00065 -0.00198 1.33926 A6 1.69993 -0.00002 -0.00655 -0.00076 -0.00730 1.69263 A7 2.04423 0.00002 -0.00017 -0.00003 -0.00020 2.04403 A8 2.09633 -0.00001 0.00018 0.00000 0.00018 2.09652 A9 2.14261 -0.00001 -0.00001 0.00003 0.00002 2.14263 A10 2.04414 -0.00001 -0.00013 0.00000 -0.00015 2.04399 A11 2.14220 -0.00001 0.00004 0.00001 0.00006 2.14226 A12 2.09683 0.00002 0.00009 -0.00001 0.00009 2.09692 A13 2.13218 -0.00001 0.00015 -0.00001 0.00014 2.13232 A14 2.03130 -0.00001 0.00004 -0.00002 0.00002 2.03132 A15 1.75928 0.00000 0.00386 0.00191 0.00573 1.76500 A16 2.11970 0.00002 -0.00019 0.00003 -0.00016 2.11954 A17 1.13283 -0.00002 -0.00893 -0.00362 -0.01253 1.12030 A18 1.83707 0.00004 0.00475 0.00168 0.00642 1.84349 A19 2.10600 0.00000 -0.00015 0.00000 -0.00014 2.10587 A20 2.12912 0.00002 -0.00001 -0.00002 -0.00004 2.12908 A21 2.04806 -0.00003 0.00017 0.00002 0.00018 2.04824 A22 2.10612 0.00000 -0.00008 0.00001 -0.00008 2.10604 A23 2.12780 0.00003 -0.00010 -0.00002 -0.00011 2.12769 A24 2.04926 -0.00003 0.00018 0.00001 0.00019 2.04945 A25 2.15929 0.00001 -0.00021 0.00003 -0.00018 2.15911 A26 2.15268 0.00001 -0.00009 0.00003 -0.00006 2.15262 A27 1.97120 -0.00002 0.00030 -0.00006 0.00025 1.97145 A28 2.15202 0.00001 -0.00005 0.00002 -0.00003 2.15199 A29 2.15951 0.00001 -0.00018 0.00004 -0.00014 2.15937 A30 1.97165 -0.00002 0.00023 -0.00006 0.00018 1.97182 A31 2.01009 -0.00002 -0.01051 -0.00239 -0.01287 1.99722 A32 1.21041 0.00002 0.00290 -0.00069 0.00222 1.21263 A33 2.40172 0.00000 0.00029 -0.00022 0.00003 2.40175 A34 1.41513 0.00003 0.00860 0.00022 0.00878 1.42391 D1 0.04014 0.00001 0.00271 0.00070 0.00342 0.04356 D2 -3.09684 0.00000 0.00314 0.00083 0.00398 -3.09286 D3 -3.10641 -0.00001 0.00321 0.00062 0.00383 -3.10258 D4 0.03980 -0.00001 0.00364 0.00075 0.00439 0.04419 D5 1.40670 0.00000 0.00632 0.00077 0.00707 1.41377 D6 -1.73027 0.00000 0.00674 0.00090 0.00762 -1.72265 D7 0.00126 0.00000 0.00005 -0.00016 -0.00010 0.00116 D8 -3.14154 0.00001 -0.00067 -0.00011 -0.00078 3.14086 D9 -3.13513 0.00001 -0.00047 -0.00007 -0.00054 -3.13567 D10 0.00525 0.00002 -0.00119 -0.00002 -0.00122 0.00404 D11 -1.55213 -0.00001 -0.00912 -0.00137 -0.01049 -1.56263 D12 1.58825 0.00000 -0.00984 -0.00133 -0.01117 1.57708 D13 -1.60635 0.00001 0.00003 -0.00667 -0.00662 -1.61297 D14 2.33766 0.00000 -0.00183 -0.00639 -0.00824 2.32941 D15 0.51676 0.00000 -0.00152 -0.00695 -0.00845 0.50831 D16 -1.82241 0.00000 -0.00338 -0.00668 -0.01008 -1.83249 D17 2.62224 -0.00001 -0.00013 -0.00678 -0.00687 2.61536 D18 0.28306 -0.00002 -0.00199 -0.00651 -0.00850 0.27456 D19 -0.06224 0.00000 -0.00453 -0.00088 -0.00541 -0.06765 D20 3.07371 -0.00001 -0.00501 -0.00088 -0.00589 3.06782 D21 3.07460 0.00000 -0.00496 -0.00101 -0.00598 3.06862 D22 -0.07264 -0.00001 -0.00545 -0.00101 -0.00646 -0.07910 D23 -0.00661 0.00001 -0.00080 -0.00014 -0.00095 -0.00755 D24 3.13808 0.00001 -0.00085 -0.00023 -0.00108 3.13700 D25 3.13988 0.00001 -0.00035 -0.00001 -0.00036 3.13952 D26 0.00138 0.00001 -0.00040 -0.00009 -0.00049 0.00089 D27 0.04762 0.00000 0.00396 0.00057 0.00453 0.05215 D28 -3.09788 -0.00003 0.00413 0.00051 0.00465 -3.09323 D29 -1.12248 0.00002 0.01221 0.00370 0.01592 -1.10656 D30 -3.08848 0.00000 0.00443 0.00057 0.00500 -3.08348 D31 0.04921 -0.00002 0.00461 0.00051 0.00512 0.05433 D32 2.02461 0.00002 0.01268 0.00370 0.01639 2.04100 D33 -0.00514 0.00001 -0.00030 -0.00012 -0.00042 -0.00556 D34 -3.14130 0.00001 -0.00030 -0.00010 -0.00040 3.14148 D35 3.13064 0.00000 -0.00080 -0.00012 -0.00092 3.12973 D36 -0.00552 0.00001 -0.00080 -0.00010 -0.00090 -0.00642 D37 -0.00648 0.00001 -0.00124 -0.00002 -0.00125 -0.00773 D38 3.13609 0.00000 -0.00120 0.00001 -0.00118 3.13490 D39 3.13921 0.00003 -0.00142 0.00004 -0.00138 3.13784 D40 -0.00141 0.00003 -0.00138 0.00007 -0.00131 -0.00272 D41 1.51420 0.00000 -0.00220 0.00008 -0.00215 1.51205 D42 -1.62642 0.00000 -0.00217 0.00011 -0.00208 -1.62850 D43 0.58359 -0.00001 -0.00639 -0.00722 -0.01368 0.56992 D44 -1.52135 0.00000 -0.00540 -0.00658 -0.01202 -1.53338 D45 2.70238 -0.00001 -0.00282 -0.00575 -0.00857 2.69381 D46 -0.01953 0.00000 -0.00088 -0.00021 -0.00110 -0.02063 D47 3.12321 -0.00001 -0.00019 -0.00025 -0.00045 3.12277 D48 3.12113 0.00000 -0.00092 -0.00023 -0.00116 3.11997 D49 -0.01931 -0.00001 -0.00023 -0.00028 -0.00051 -0.01982 D50 0.32892 0.00000 -0.00046 0.00385 0.00333 0.33226 D51 1.83654 0.00001 -0.00713 0.00015 -0.00698 1.82955 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.059412 0.001800 NO RMS Displacement 0.011986 0.001200 NO Predicted change in Energy=-2.575760D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410527 -0.473091 -0.098398 2 6 0 0.057345 -0.599742 -0.084411 3 6 0 0.844618 0.653930 0.060803 4 6 0 0.091762 1.920002 0.089647 5 6 0 -1.253845 1.955193 0.049357 6 6 0 -2.027660 0.722202 -0.035190 7 1 0 -1.977149 -1.403138 -0.167463 8 1 0 0.683083 2.834156 0.149380 9 1 0 -1.807608 2.892746 0.077020 10 1 0 -3.113478 0.810984 -0.046509 11 6 0 2.183699 0.662561 0.170265 12 1 0 2.791064 -0.230393 0.166853 13 6 0 0.630961 -1.808565 -0.205799 14 1 0 0.067879 -2.724379 -0.309826 15 16 0 -1.734702 0.542487 -3.771066 16 8 0 -1.734544 1.931378 -3.992775 17 8 0 -2.670156 -0.458710 -3.451784 18 1 0 1.699105 -1.967951 -0.207126 19 1 0 2.764620 1.566614 0.275955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473393 0.000000 3 C 2.526105 1.487475 0.000000 4 C 2.831807 2.525983 1.473283 0.000000 5 C 2.437816 2.874858 2.469203 1.346670 0.000000 6 C 1.346690 2.469252 2.874693 2.437675 1.458152 7 H 1.091246 2.188951 3.499429 3.922978 3.442175 8 H 3.922051 3.498266 2.187996 1.090370 2.129383 9 H 3.393715 3.962522 3.470859 2.134009 1.089230 10 H 2.133444 3.470692 3.962664 3.394411 2.185553 11 C 3.778935 2.485890 1.343575 2.442101 3.674537 12 H 4.216946 2.769977 2.140544 3.452013 4.599118 13 C 2.441865 1.343512 2.486084 3.778920 4.217046 14 H 2.701608 2.136587 3.486211 4.661590 4.875896 15 S 3.824262 4.255296 4.620447 4.487608 4.101536 16 O 4.588314 4.989262 4.971462 4.472325 4.070683 17 O 3.582188 4.335706 5.092138 5.082145 4.482282 18 H 3.451991 2.140661 2.770594 4.217559 4.916986 19 H 4.661801 3.486015 2.136747 2.702548 4.043563 6 7 8 9 10 6 C 0.000000 7 H 2.130051 0.000000 8 H 3.441300 5.013172 0.000000 9 H 2.184554 4.306174 2.492430 0.000000 10 H 1.089500 2.491628 4.306446 2.460547 0.000000 11 C 4.216789 4.657663 2.639718 4.573067 5.303688 12 H 4.916133 4.921682 3.719591 5.559663 5.999468 13 C 3.674529 2.639712 4.656580 5.303671 4.572552 14 H 4.042973 2.438869 5.611298 5.934576 4.763314 15 S 3.751652 4.102462 5.144641 4.509634 3.980633 16 O 4.148554 5.080439 4.880304 4.182439 4.327788 17 O 3.671575 3.486971 5.920774 4.942540 3.661222 18 H 4.599485 3.719600 4.921344 6.000345 5.559607 19 H 4.876043 5.612523 2.440385 4.764815 5.935233 11 12 13 14 15 11 C 0.000000 12 H 1.079940 0.000000 13 C 2.942598 2.701026 0.000000 14 H 4.022256 3.723295 1.080092 0.000000 15 S 5.558991 6.048728 4.882104 5.089390 0.000000 16 O 5.856058 6.515894 5.824429 6.203943 1.406475 17 O 6.159253 6.555272 4.822438 4.743626 1.406916 18 H 2.701267 2.085987 1.079971 1.801008 5.549324 19 H 1.079792 1.800510 4.021992 5.101781 6.137680 16 17 18 19 16 O 0.000000 17 O 2.623083 0.000000 18 H 6.428518 5.647659 0.000000 19 H 6.212695 6.894546 3.723149 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724098 0.761034 1.339285 2 6 0 -1.612683 0.899902 0.172230 3 6 0 -2.074903 -0.354017 -0.480932 4 6 0 -1.534601 -1.621453 0.040837 5 6 0 -0.705638 -1.665061 1.101232 6 6 0 -0.298064 -0.439066 1.777269 7 1 0 -0.422483 1.686635 1.832345 8 1 0 -1.844793 -2.529874 -0.476328 9 1 0 -0.312796 -2.604369 1.488270 10 1 0 0.359559 -0.536802 2.640397 11 6 0 -2.951368 -0.362554 -1.499229 12 1 0 -3.391054 0.530034 -1.919030 13 6 0 -1.967668 2.120215 -0.263481 14 1 0 -1.638749 3.036077 0.205143 15 16 0 2.509094 0.206632 -0.626443 16 8 0 2.818037 -1.143852 -0.869180 17 8 0 2.709913 1.150797 0.397097 18 1 0 -2.611396 2.289396 -1.113969 19 1 0 -3.293249 -1.266772 -1.980332 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3633902 0.5553229 0.5189613 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 319.9867014490 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003753 -0.001299 0.001218 Ang= -0.48 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) = -0.139000532605E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008210 -0.000184641 0.000137840 2 6 0.000033717 0.000028880 -0.000000823 3 6 0.000113642 -0.000011751 -0.000021525 4 6 0.000115954 0.000154303 -0.000114413 5 6 -0.000063823 -0.000000415 0.000002828 6 6 -0.000069157 -0.000034754 -0.000078204 7 1 -0.000020398 0.000084165 -0.000058654 8 1 0.000010285 -0.000054869 0.000117444 9 1 -0.000046694 0.000007810 -0.000051074 10 1 0.000013417 0.000039580 0.000070763 11 6 -0.000116671 -0.000021508 -0.000017006 12 1 0.000030926 0.000017624 -0.000004520 13 6 -0.000011667 0.000046298 0.000010027 14 1 0.000017077 -0.000012518 -0.000019994 15 16 0.000009003 0.000072431 -0.000028459 16 8 -0.000016264 -0.000072960 0.000029087 17 8 -0.000003553 -0.000009535 -0.000006162 18 1 -0.000007669 -0.000029387 0.000012554 19 1 0.000020085 -0.000018751 0.000020289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184641 RMS 0.000060476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131390 RMS 0.000029300 Search for a local minimum. Step number 51 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 47 48 49 50 51 DE= -1.73D-06 DEPred=-2.58D-07 R= 6.72D+00 TightC=F SS= 1.41D+00 RLast= 5.33D-02 DXNew= 2.4315D+00 1.6004D-01 Trust test= 6.72D+00 RLast= 5.33D-02 DXMaxT set to 1.45D+00 ITU= 1 0 0 0 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 0 0 ITU= -1 0 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00014 0.00024 0.00066 0.00109 0.00257 Eigenvalues --- 0.00863 0.01614 0.01652 0.01895 0.01981 Eigenvalues --- 0.02129 0.02174 0.02373 0.02629 0.03227 Eigenvalues --- 0.03411 0.03919 0.04184 0.04444 0.07411 Eigenvalues --- 0.08712 0.10750 0.14025 0.15941 0.15993 Eigenvalues --- 0.16040 0.16077 0.16139 0.18007 0.19923 Eigenvalues --- 0.23257 0.25037 0.25139 0.33473 0.33788 Eigenvalues --- 0.33928 0.34819 0.35767 0.37052 0.37167 Eigenvalues --- 0.37227 0.37243 0.42383 0.42831 0.43370 Eigenvalues --- 0.47417 0.54049 0.58916 0.66525 0.78367 Eigenvalues --- 0.83837 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-2.09777986D-07. DidBck=F Rises=F RFO-DIIS coefs: 5.44888 -8.97115 3.61790 1.97581 -1.07145 Iteration 1 RMS(Cart)= 0.03775475 RMS(Int)= 0.00084644 Iteration 2 RMS(Cart)= 0.00079294 RMS(Int)= 0.00026003 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00026003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78431 0.00006 -0.00006 -0.00002 0.00016 2.78447 R2 2.54488 0.00005 -0.00003 0.00004 -0.00028 2.54460 R3 2.06216 -0.00006 0.00016 0.00003 0.00019 2.06234 R4 7.22681 0.00001 -0.00802 -0.00231 -0.01032 7.21649 R5 2.81092 0.00003 0.00011 -0.00010 0.00034 2.81126 R6 2.53887 -0.00001 -0.00004 -0.00003 -0.00007 2.53880 R7 2.78410 0.00006 -0.00010 0.00002 -0.00001 2.78409 R8 2.53899 -0.00007 -0.00006 0.00000 -0.00006 2.53892 R9 2.54484 0.00013 -0.00011 0.00013 -0.00007 2.54476 R10 2.06050 -0.00003 0.00002 0.00000 0.00002 2.06052 R11 8.45147 0.00000 0.04123 -0.00083 0.04038 8.49185 R12 2.75551 0.00004 -0.00001 0.00004 -0.00034 2.75516 R13 2.05835 0.00003 0.00000 0.00002 0.00002 2.05837 R14 2.05886 -0.00001 0.00002 -0.00002 0.00000 2.05886 R15 2.04079 0.00000 0.00001 -0.00004 -0.00003 2.04076 R16 2.04051 0.00000 -0.00013 0.00002 -0.00011 2.04040 R17 2.04108 0.00000 0.00000 0.00003 0.00003 2.04111 R18 2.04085 0.00000 0.00000 -0.00001 -0.00001 2.04083 R19 2.65785 -0.00006 0.00010 -0.00003 0.00022 2.65807 R20 2.65869 0.00001 0.00002 -0.00002 0.00000 2.65868 A1 2.13222 -0.00002 0.00009 -0.00008 -0.00002 2.13220 A2 2.03157 0.00005 -0.00025 -0.00008 -0.00011 2.03146 A3 1.68745 -0.00001 0.02434 -0.00039 0.02384 1.71130 A4 2.11939 -0.00003 0.00016 0.00017 0.00013 2.11952 A5 1.33926 -0.00001 -0.00663 0.00219 -0.00470 1.33455 A6 1.69263 -0.00002 -0.01787 -0.00193 -0.01950 1.67313 A7 2.04403 0.00004 -0.00031 0.00003 -0.00031 2.04372 A8 2.09652 -0.00002 0.00031 -0.00002 0.00031 2.09682 A9 2.14263 -0.00001 0.00000 -0.00001 -0.00001 2.14262 A10 2.04399 0.00000 -0.00043 0.00009 -0.00059 2.04340 A11 2.14226 -0.00002 0.00006 -0.00008 0.00010 2.14237 A12 2.09692 0.00002 0.00037 -0.00001 0.00048 2.09739 A13 2.13232 -0.00003 0.00017 -0.00012 0.00002 2.13233 A14 2.03132 -0.00001 -0.00011 0.00008 -0.00003 2.03130 A15 1.76500 -0.00001 0.01921 0.00038 0.01900 1.78400 A16 2.11954 0.00004 -0.00006 0.00005 0.00001 2.11955 A17 1.12030 -0.00002 -0.04005 -0.00366 -0.04358 1.07672 A18 1.84349 0.00006 0.02110 0.00286 0.02395 1.86745 A19 2.10587 0.00001 -0.00017 -0.00001 0.00005 2.10592 A20 2.12908 0.00003 0.00008 0.00001 -0.00002 2.12906 A21 2.04824 -0.00005 0.00008 0.00000 -0.00003 2.04821 A22 2.10604 0.00001 -0.00014 0.00006 -0.00008 2.10597 A23 2.12769 0.00004 0.00010 -0.00006 0.00004 2.12773 A24 2.04945 -0.00005 0.00004 0.00000 0.00003 2.04948 A25 2.15911 0.00003 -0.00025 0.00003 -0.00022 2.15889 A26 2.15262 0.00001 0.00000 -0.00002 -0.00002 2.15260 A27 1.97145 -0.00004 0.00025 -0.00002 0.00023 1.97168 A28 2.15199 0.00001 -0.00004 -0.00003 -0.00007 2.15192 A29 2.15937 0.00002 -0.00013 0.00002 -0.00010 2.15927 A30 1.97182 -0.00003 0.00017 0.00000 0.00018 1.97200 A31 1.99722 -0.00001 -0.03512 -0.00702 -0.04208 1.95514 A32 1.21263 0.00000 0.00167 -0.00096 0.00107 1.21369 A33 2.40175 0.00000 -0.00032 0.00029 -0.00046 2.40129 A34 1.42391 0.00003 0.01728 0.00281 0.01917 1.44308 D1 0.04356 0.00002 0.01007 0.00022 0.01032 0.05387 D2 -3.09286 0.00001 0.01148 0.00015 0.01174 -3.08112 D3 -3.10258 -0.00002 0.00977 0.00015 0.00985 -3.09273 D4 0.04419 -0.00002 0.01118 0.00009 0.01126 0.05546 D5 1.41377 0.00000 0.01727 0.00257 0.01944 1.43321 D6 -1.72265 -0.00001 0.01868 0.00250 0.02086 -1.70179 D7 0.00116 -0.00001 -0.00115 0.00037 -0.00076 0.00040 D8 3.14086 0.00001 -0.00153 0.00041 -0.00124 3.13962 D9 -3.13567 0.00003 -0.00083 0.00044 -0.00026 -3.13593 D10 0.00404 0.00004 -0.00122 0.00048 -0.00074 0.00329 D11 -1.56263 0.00000 -0.02628 -0.00056 -0.02653 -1.58915 D12 1.57708 0.00002 -0.02667 -0.00052 -0.02701 1.55007 D13 -1.61297 0.00002 -0.04293 -0.01244 -0.05486 -1.66783 D14 2.32941 0.00002 -0.04574 -0.01307 -0.05897 2.27044 D15 0.50831 0.00000 -0.04775 -0.01247 -0.05969 0.44862 D16 -1.83249 0.00000 -0.05056 -0.01310 -0.06380 -1.89629 D17 2.61536 -0.00002 -0.04401 -0.01190 -0.05540 2.55996 D18 0.27456 -0.00003 -0.04682 -0.01253 -0.05951 0.21505 D19 -0.06765 -0.00001 -0.01444 -0.00055 -0.01502 -0.08267 D20 3.06782 -0.00001 -0.01573 -0.00057 -0.01626 3.05156 D21 3.06862 -0.00001 -0.01589 -0.00048 -0.01648 3.05214 D22 -0.07910 -0.00001 -0.01718 -0.00050 -0.01771 -0.09682 D23 -0.00755 0.00002 -0.00174 0.00021 -0.00157 -0.00913 D24 3.13700 0.00002 -0.00237 0.00009 -0.00231 3.13469 D25 3.13952 0.00001 -0.00025 0.00014 -0.00007 3.13945 D26 0.00089 0.00001 -0.00087 0.00002 -0.00081 0.00008 D27 0.05215 -0.00001 0.01104 0.00031 0.01135 0.06349 D28 -3.09323 -0.00004 0.00965 0.00070 0.01041 -3.08282 D29 -1.10656 0.00003 0.04688 0.00440 0.05155 -1.05501 D30 -3.08348 0.00000 0.01230 0.00032 0.01255 -3.07094 D31 0.05433 -0.00003 0.01091 0.00071 0.01161 0.06594 D32 2.04100 0.00003 0.04814 0.00442 0.05275 2.09375 D33 -0.00556 0.00001 -0.00071 -0.00002 -0.00077 -0.00633 D34 3.14148 0.00002 -0.00052 0.00015 -0.00041 3.14107 D35 3.12973 0.00000 -0.00204 -0.00004 -0.00204 3.12768 D36 -0.00642 0.00001 -0.00186 0.00014 -0.00168 -0.00810 D37 -0.00773 0.00001 -0.00216 0.00028 -0.00183 -0.00956 D38 3.13490 0.00001 -0.00203 0.00042 -0.00147 3.13343 D39 3.13784 0.00005 -0.00070 -0.00013 -0.00085 3.13699 D40 -0.00272 0.00005 -0.00057 0.00001 -0.00049 -0.00321 D41 1.51205 0.00000 -0.00372 -0.00156 -0.00575 1.50630 D42 -1.62850 0.00000 -0.00360 -0.00142 -0.00539 -1.63389 D43 0.56992 -0.00002 -0.05886 -0.01255 -0.07239 0.49753 D44 -1.53338 0.00001 -0.05282 -0.01245 -0.06605 -1.59943 D45 2.69381 -0.00001 -0.04198 -0.01114 -0.05310 2.64071 D46 -0.02063 -0.00001 -0.00313 -0.00064 -0.00384 -0.02447 D47 3.12277 -0.00002 -0.00277 -0.00068 -0.00337 3.11939 D48 3.11997 -0.00001 -0.00325 -0.00077 -0.00418 3.11579 D49 -0.01982 -0.00002 -0.00288 -0.00081 -0.00372 -0.02354 D50 0.33226 0.00001 0.02355 0.00694 0.02943 0.36169 D51 1.82955 0.00001 -0.01147 -0.00190 -0.01368 1.81588 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.229478 0.001800 NO RMS Displacement 0.037652 0.001200 NO Predicted change in Energy=-3.721152D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.402655 -0.460713 -0.116663 2 6 0 0.064541 -0.594250 -0.091248 3 6 0 0.855833 0.654495 0.074900 4 6 0 0.109112 1.924404 0.091607 5 6 0 -1.235695 1.966275 0.035449 6 6 0 -2.014580 0.737282 -0.057231 7 1 0 -1.972994 -1.388154 -0.191494 8 1 0 0.704299 2.835684 0.156796 9 1 0 -1.785023 2.906637 0.055529 10 1 0 -3.099814 0.831298 -0.078148 11 6 0 2.192106 0.655011 0.214457 12 1 0 2.793929 -0.241636 0.223045 13 6 0 0.634174 -1.803859 -0.222724 14 1 0 0.068142 -2.716023 -0.341874 15 16 0 -1.786017 0.530059 -3.784720 16 8 0 -1.855978 1.925195 -3.949642 17 8 0 -2.662312 -0.523373 -3.465663 18 1 0 1.701672 -1.967416 -0.218590 19 1 0 2.775729 1.555366 0.335145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473480 0.000000 3 C 2.526095 1.487653 0.000000 4 C 2.831536 2.525676 1.473276 0.000000 5 C 2.437475 2.874535 2.469173 1.346630 0.000000 6 C 1.346542 2.469186 2.874645 2.437514 1.457969 7 H 1.091345 2.189037 3.499378 3.922799 3.441992 8 H 3.921768 3.497894 2.187980 1.090380 2.129360 9 H 3.393361 3.962151 3.470827 2.133971 1.089240 10 H 2.133336 3.470663 3.962554 3.394246 2.185410 11 C 3.778464 2.486089 1.343540 2.442399 3.674409 12 H 4.216008 2.769960 2.140377 3.452137 4.598689 13 C 2.442123 1.343474 2.486205 3.778152 4.216275 14 H 2.701923 2.136527 3.486337 4.660809 4.875067 15 S 3.818800 4.281398 4.678838 4.534493 4.118163 16 O 4.537596 4.992314 5.016526 4.493692 4.033285 17 O 3.578612 4.339059 5.128382 5.130943 4.526739 18 H 3.452158 2.140561 2.770559 4.216484 4.915953 19 H 4.661288 3.486144 2.136655 2.703026 4.043537 6 7 8 9 10 6 C 0.000000 7 H 2.130079 0.000000 8 H 3.441133 5.012984 0.000000 9 H 2.184379 4.305994 2.492391 0.000000 10 H 1.089500 2.491693 4.306279 2.460402 0.000000 11 C 4.216253 4.656971 2.640498 4.573033 5.302935 12 H 4.915140 4.920356 3.720328 5.559360 5.998176 13 C 3.674328 2.640287 4.655567 5.302708 4.572486 14 H 4.042780 2.439690 5.610242 5.933502 4.763295 15 S 3.740235 4.077472 5.201262 4.516153 3.944045 16 O 4.072733 5.011551 4.924108 4.124277 4.210963 17 O 3.691371 3.455892 5.978256 4.993335 3.674480 18 H 4.599126 3.720142 4.919902 5.999049 5.559389 19 H 4.875478 5.611776 2.441689 4.764932 5.934400 11 12 13 14 15 11 C 0.000000 12 H 1.079926 0.000000 13 C 2.943521 2.702553 0.000000 14 H 4.023008 3.724465 1.080108 0.000000 15 S 5.642206 6.134623 4.898195 5.082139 0.000000 16 O 5.944751 6.612723 5.830662 6.185396 1.406591 17 O 6.204615 6.592156 4.798242 4.692670 1.406915 18 H 2.702809 2.089590 1.079963 1.801119 5.578409 19 H 1.079732 1.800587 4.022668 5.102366 6.231699 16 17 18 19 16 O 0.000000 17 O 2.622955 0.000000 18 H 6.459880 5.627887 0.000000 19 H 6.320513 6.952668 3.724274 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695792 0.710796 1.343717 2 6 0 -1.608349 0.899201 0.202277 3 6 0 -2.110497 -0.327323 -0.473443 4 6 0 -1.568405 -1.617077 -0.011697 5 6 0 -0.712621 -1.705596 1.024262 6 6 0 -0.274678 -0.508079 1.731252 7 1 0 -0.371886 1.615856 1.860423 8 1 0 -1.900927 -2.503822 -0.552106 9 1 0 -0.319505 -2.661551 1.367852 10 1 0 0.401592 -0.642439 2.574825 11 6 0 -3.023901 -0.292417 -1.458114 12 1 0 -3.467657 0.618511 -1.831651 13 6 0 -1.947758 2.137619 -0.192747 14 1 0 -1.589911 3.033738 0.292586 15 16 0 2.534529 0.211625 -0.630896 16 8 0 2.825171 -1.149958 -0.831183 17 8 0 2.718361 1.175575 0.377279 18 1 0 -2.605888 2.342376 -1.024167 19 1 0 -3.394529 -1.176340 -1.955242 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3816209 0.5519436 0.5104973 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 319.8325111767 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 -0.013965 -0.002973 0.002868 Ang= -1.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139057056228E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099059 -0.000432237 0.000164616 2 6 0.000063918 0.000126365 0.000008405 3 6 0.000006979 -0.000095129 -0.000057796 4 6 0.000234649 0.000201304 -0.000104017 5 6 -0.000032732 0.000141159 0.000002895 6 6 -0.000225641 -0.000011546 -0.000116229 7 1 0.000001188 0.000091300 -0.000083044 8 1 -0.000003037 -0.000075699 0.000142736 9 1 -0.000059972 0.000025278 -0.000081200 10 1 0.000010022 0.000054884 0.000120525 11 6 -0.000153801 -0.000048891 -0.000030993 12 1 0.000042123 0.000027214 -0.000007122 13 6 -0.000019985 0.000072980 0.000011410 14 1 0.000018294 -0.000018664 -0.000026914 15 16 0.000013437 0.000189487 -0.000018493 16 8 -0.000006824 -0.000169854 0.000019340 17 8 -0.000007185 -0.000025230 0.000004338 18 1 -0.000010750 -0.000037519 0.000020166 19 1 0.000030257 -0.000015202 0.000031374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432237 RMS 0.000104745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229790 RMS 0.000051259 Search for a local minimum. Step number 52 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 47 48 49 50 51 52 DE= -5.65D-06 DEPred=-3.72D-06 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-01 DXNew= 2.4315D+00 6.8276D-01 Trust test= 1.52D+00 RLast= 2.28D-01 DXMaxT set to 1.45D+00 ITU= 1 1 0 0 0 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 0 ITU= 0 -1 0 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00005 0.00026 0.00067 0.00111 0.00270 Eigenvalues --- 0.00869 0.01612 0.01651 0.01900 0.01973 Eigenvalues --- 0.02136 0.02229 0.02371 0.02625 0.03135 Eigenvalues --- 0.03462 0.03746 0.04179 0.04445 0.07354 Eigenvalues --- 0.08708 0.10653 0.13911 0.15962 0.15992 Eigenvalues --- 0.16037 0.16075 0.16145 0.17925 0.19351 Eigenvalues --- 0.23099 0.24982 0.25215 0.33400 0.33785 Eigenvalues --- 0.34024 0.34340 0.36157 0.37159 0.37174 Eigenvalues --- 0.37225 0.38489 0.42357 0.42918 0.44320 Eigenvalues --- 0.47318 0.53638 0.57666 0.68523 0.78218 Eigenvalues --- 0.86419 Eigenvalue 1 is 4.91D-05 Eigenvector: D43 D16 D44 D14 D18 1 0.33082 0.30813 0.30738 0.29451 0.29443 D15 D13 D17 D45 D32 1 0.28980 0.27618 0.27611 0.25616 -0.18851 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-4.49302249D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.06827 -0.78612 0.00000 -1.65548 1.37333 Iteration 1 RMS(Cart)= 0.04973670 RMS(Int)= 0.00177198 Iteration 2 RMS(Cart)= 0.00160515 RMS(Int)= 0.00072090 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00072090 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78447 0.00000 0.00016 -0.00020 0.00058 2.78505 R2 2.54460 0.00023 -0.00026 0.00037 -0.00070 2.54389 R3 2.06234 -0.00007 0.00014 -0.00001 0.00013 2.06247 R4 7.21649 0.00000 -0.00855 -0.00938 -0.01793 7.19856 R5 2.81126 -0.00004 0.00037 -0.00035 0.00091 2.81217 R6 2.53880 -0.00002 -0.00009 0.00002 -0.00006 2.53874 R7 2.78409 0.00008 0.00004 -0.00005 0.00020 2.78429 R8 2.53892 -0.00008 -0.00014 0.00006 -0.00008 2.53885 R9 2.54476 0.00018 -0.00006 0.00014 -0.00019 2.54457 R10 2.06052 -0.00006 -0.00002 -0.00006 -0.00008 2.06044 R11 8.49185 0.00000 0.04699 0.00069 0.04764 8.53949 R12 2.75516 0.00017 -0.00031 0.00047 -0.00090 2.75426 R13 2.05837 0.00005 0.00004 0.00007 0.00011 2.05847 R14 2.05886 -0.00001 -0.00002 0.00000 -0.00002 2.05883 R15 2.04076 0.00000 -0.00001 -0.00003 -0.00004 2.04073 R16 2.04040 0.00001 -0.00015 0.00003 -0.00012 2.04027 R17 2.04111 0.00001 0.00004 0.00004 0.00008 2.04119 R18 2.04083 0.00000 -0.00001 -0.00001 -0.00002 2.04081 R19 2.65807 -0.00014 0.00023 -0.00027 0.00040 2.65848 R20 2.65868 0.00002 -0.00001 0.00001 -0.00001 2.65868 A1 2.13220 -0.00005 -0.00004 -0.00024 -0.00035 2.13185 A2 2.03146 0.00006 -0.00002 -0.00019 0.00036 2.03181 A3 1.71130 -0.00003 0.02442 0.00483 0.02900 1.74029 A4 2.11952 -0.00001 0.00005 0.00043 -0.00001 2.11951 A5 1.33455 -0.00002 -0.00499 -0.00072 -0.00658 1.32797 A6 1.67313 0.00000 -0.02017 -0.00423 -0.02349 1.64964 A7 2.04372 0.00006 -0.00030 0.00006 -0.00031 2.04341 A8 2.09682 -0.00005 0.00031 -0.00006 0.00029 2.09711 A9 2.14262 -0.00002 -0.00002 0.00000 0.00001 2.14263 A10 2.04340 0.00007 -0.00064 0.00021 -0.00106 2.04234 A11 2.14237 -0.00007 0.00009 -0.00018 0.00022 2.14259 A12 2.09739 0.00000 0.00054 -0.00002 0.00083 2.09823 A13 2.13233 -0.00006 0.00004 -0.00021 -0.00032 2.13201 A14 2.03130 0.00002 -0.00019 0.00011 -0.00008 2.03121 A15 1.78400 -0.00006 0.02127 0.00388 0.02343 1.80743 A16 2.11955 0.00004 0.00014 0.00010 0.00039 2.11994 A17 1.07672 -0.00002 -0.04832 -0.01056 -0.05843 1.01829 A18 1.86745 0.00009 0.02713 0.00614 0.03327 1.90072 A19 2.10592 -0.00001 0.00003 -0.00013 0.00055 2.10646 A20 2.12906 0.00005 0.00010 0.00007 -0.00015 2.12891 A21 2.04821 -0.00004 -0.00013 0.00006 -0.00039 2.04782 A22 2.10597 -0.00001 -0.00007 0.00004 -0.00002 2.10595 A23 2.12773 0.00007 0.00020 0.00002 0.00021 2.12794 A24 2.04948 -0.00006 -0.00012 -0.00006 -0.00019 2.04929 A25 2.15889 0.00004 -0.00019 0.00006 -0.00013 2.15875 A26 2.15260 0.00001 0.00005 -0.00002 0.00003 2.15263 A27 1.97168 -0.00006 0.00014 -0.00003 0.00010 1.97179 A28 2.15192 0.00001 -0.00006 -0.00004 -0.00010 2.15182 A29 2.15927 0.00003 -0.00005 0.00003 -0.00001 2.15925 A30 1.97200 -0.00004 0.00010 0.00001 0.00011 1.97211 A31 1.95514 0.00003 -0.04557 -0.01054 -0.05602 1.89911 A32 1.21369 -0.00003 0.00139 -0.00275 -0.00017 1.21352 A33 2.40129 0.00003 -0.00052 0.00023 -0.00139 2.39990 A34 1.44308 0.00002 0.01839 0.00513 0.02083 1.46391 D1 0.05387 0.00002 0.01110 0.00263 0.01384 0.06772 D2 -3.08112 0.00002 0.01257 0.00270 0.01559 -3.06554 D3 -3.09273 -0.00003 0.01020 0.00244 0.01242 -3.08031 D4 0.05546 -0.00003 0.01167 0.00250 0.01416 0.06962 D5 1.43321 -0.00002 0.02023 0.00474 0.02374 1.45695 D6 -1.70179 -0.00003 0.02170 0.00480 0.02548 -1.67630 D7 0.00040 -0.00001 -0.00114 0.00040 -0.00067 -0.00026 D8 3.13962 0.00001 -0.00112 0.00076 -0.00072 3.13891 D9 -3.13593 0.00004 -0.00018 0.00061 0.00082 -3.13510 D10 0.00329 0.00006 -0.00017 0.00097 0.00077 0.00406 D11 -1.58915 0.00003 -0.02742 -0.00502 -0.03151 -1.62067 D12 1.55007 0.00005 -0.02741 -0.00466 -0.03156 1.51850 D13 -1.66783 0.00006 -0.06819 -0.01315 -0.07994 -1.74777 D14 2.27044 0.00004 -0.07268 -0.01417 -0.08722 2.18322 D15 0.44862 0.00002 -0.07313 -0.01435 -0.08607 0.36256 D16 -1.89629 -0.00001 -0.07762 -0.01538 -0.09335 -1.98964 D17 2.55996 0.00000 -0.06874 -0.01297 -0.08040 2.47957 D18 0.21505 -0.00002 -0.07324 -0.01400 -0.08768 0.12737 D19 -0.08267 -0.00002 -0.01571 -0.00394 -0.01978 -0.10246 D20 3.05156 -0.00002 -0.01704 -0.00400 -0.02093 3.03063 D21 3.05214 -0.00001 -0.01722 -0.00400 -0.02157 3.03057 D22 -0.09682 -0.00002 -0.01855 -0.00406 -0.02272 -0.11953 D23 -0.00913 0.00002 -0.00135 -0.00002 -0.00148 -0.01060 D24 3.13469 0.00002 -0.00224 -0.00016 -0.00251 3.13217 D25 3.13945 0.00002 0.00021 0.00005 0.00037 3.13982 D26 0.00008 0.00002 -0.00069 -0.00009 -0.00067 -0.00059 D27 0.06349 -0.00001 0.01158 0.00243 0.01403 0.07753 D28 -3.08282 -0.00004 0.00969 0.00252 0.01243 -3.07039 D29 -1.05501 0.00004 0.05603 0.01260 0.06934 -0.98567 D30 -3.07094 -0.00001 0.01287 0.00249 0.01515 -3.05579 D31 0.06594 -0.00004 0.01098 0.00257 0.01354 0.07948 D32 2.09375 0.00004 0.05732 0.01266 0.07046 2.16421 D33 -0.00633 0.00001 -0.00065 -0.00012 -0.00089 -0.00722 D34 3.14107 0.00002 -0.00024 0.00002 -0.00034 3.14073 D35 3.12768 0.00001 -0.00202 -0.00018 -0.00208 3.12561 D36 -0.00810 0.00002 -0.00161 -0.00004 -0.00153 -0.00963 D37 -0.00956 0.00003 -0.00164 0.00062 -0.00090 -0.01046 D38 3.13343 0.00003 -0.00126 0.00073 -0.00012 3.13331 D39 3.13699 0.00006 0.00034 0.00053 0.00079 3.13777 D40 -0.00321 0.00006 0.00072 0.00064 0.00157 -0.00164 D41 1.50630 -0.00002 -0.00574 -0.00113 -0.00829 1.49801 D42 -1.63389 -0.00002 -0.00536 -0.00102 -0.00751 -1.64141 D43 0.49753 -0.00006 -0.08543 -0.01804 -0.10584 0.39168 D44 -1.59943 -0.00003 -0.07835 -0.01653 -0.09692 -1.69635 D45 2.64071 -0.00003 -0.06395 -0.01317 -0.07695 2.56376 D46 -0.02447 -0.00002 -0.00397 -0.00213 -0.00630 -0.03077 D47 3.11939 -0.00004 -0.00398 -0.00247 -0.00625 3.11314 D48 3.11579 -0.00002 -0.00433 -0.00224 -0.00704 3.10875 D49 -0.02354 -0.00004 -0.00434 -0.00258 -0.00699 -0.03053 D50 0.36169 0.00002 0.03687 0.00735 0.04122 0.40291 D51 1.81588 0.00002 -0.00946 -0.00785 -0.01818 1.79769 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.308650 0.001800 NO RMS Displacement 0.049489 0.001200 NO Predicted change in Energy=-2.567204D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.393677 -0.444349 -0.139810 2 6 0 0.072658 -0.587079 -0.100612 3 6 0 0.869282 0.655065 0.091765 4 6 0 0.131120 1.930199 0.092551 5 6 0 -1.212268 1.980635 0.015676 6 6 0 -1.998063 0.757299 -0.085646 7 1 0 -1.969377 -1.367945 -0.221784 8 1 0 0.731467 2.837471 0.165169 9 1 0 -1.755530 2.924754 0.024122 10 1 0 -3.082353 0.858736 -0.117375 11 6 0 2.200991 0.644536 0.269056 12 1 0 2.795004 -0.257010 0.292681 13 6 0 0.636996 -1.797648 -0.245112 14 1 0 0.067123 -2.704728 -0.383597 15 16 0 -1.848068 0.518074 -3.797423 16 8 0 -2.019309 1.911864 -3.881841 17 8 0 -2.633133 -0.606393 -3.483340 18 1 0 1.703528 -1.967013 -0.234201 19 1 0 2.788077 1.539814 0.408654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473786 0.000000 3 C 2.526524 1.488134 0.000000 4 C 2.831515 2.525355 1.473381 0.000000 5 C 2.436726 2.873624 2.468963 1.346531 0.000000 6 C 1.346170 2.468898 2.874647 2.437389 1.457494 7 H 1.091411 2.189598 3.499838 3.922836 3.441306 8 H 3.921682 3.497458 2.187984 1.090336 2.129466 9 H 3.392443 3.961162 3.470692 2.133839 1.089296 10 H 2.133111 3.470556 3.962404 3.393893 2.184851 11 C 3.778158 2.486631 1.343499 2.443041 3.674194 12 H 4.215115 2.770342 2.140246 3.452567 4.598045 13 C 2.442568 1.343441 2.486613 3.777137 4.214642 14 H 2.702348 2.136480 3.486781 4.659760 4.873283 15 S 3.809312 4.310100 4.746425 4.587284 4.133164 16 O 4.466089 4.991867 5.070804 4.518901 3.980789 17 O 3.569552 4.331804 5.161353 5.182894 4.577628 18 H 3.452548 2.140514 2.770832 4.215150 4.914085 19 H 4.660985 3.486622 2.136580 2.704024 4.043701 6 7 8 9 10 6 C 0.000000 7 H 2.129793 0.000000 8 H 3.440982 5.012964 0.000000 9 H 2.183743 4.305051 2.492523 0.000000 10 H 1.089487 2.491531 4.305862 2.459453 0.000000 11 C 4.215517 4.656498 2.641828 4.573122 5.301786 12 H 4.913801 4.919164 3.721593 5.559057 5.996363 13 C 3.673788 2.641660 4.654200 5.300731 4.572336 14 H 4.042202 2.441415 5.608785 5.931220 4.763229 15 S 3.722502 4.044377 5.266473 4.517176 3.896443 16 O 3.967943 4.914841 4.980141 4.043769 4.050969 17 O 3.715818 3.414423 6.040890 5.053858 3.698395 18 H 4.598447 3.721460 4.918075 5.996766 5.559061 19 H 4.874813 5.611228 2.443940 4.765532 5.933172 11 12 13 14 15 11 C 0.000000 12 H 1.079905 0.000000 13 C 2.945286 2.705510 0.000000 14 H 4.024540 3.726931 1.080153 0.000000 15 S 5.739958 6.236011 4.914980 5.070367 0.000000 16 O 6.053676 6.731141 5.834572 6.156609 1.406805 17 O 6.246123 6.621562 4.753836 4.615495 1.406912 18 H 2.705721 2.095957 1.079951 1.801212 5.611243 19 H 1.079667 1.800577 4.024079 5.103665 6.342624 16 17 18 19 16 O 0.000000 17 O 2.622442 0.000000 18 H 6.496959 5.587022 0.000000 19 H 6.454279 7.010231 3.726573 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660994 0.651230 1.343699 2 6 0 -1.601778 0.895984 0.235969 3 6 0 -2.151660 -0.297727 -0.462048 4 6 0 -1.606890 -1.610352 -0.073341 5 6 0 -0.718604 -1.749267 0.929054 6 6 0 -0.245604 -0.586895 1.670305 7 1 0 -0.310354 1.530933 1.886243 8 1 0 -1.966480 -2.470716 -0.638410 9 1 0 -0.323449 -2.722074 1.218991 10 1 0 0.451924 -0.763423 2.488398 11 6 0 -3.108846 -0.214039 -1.401080 12 1 0 -3.557268 0.715805 -1.718101 13 6 0 -1.922211 2.153403 -0.111961 14 1 0 -1.529508 3.025705 0.389638 15 16 0 2.563774 0.214901 -0.636540 16 8 0 2.836343 -1.159491 -0.762452 17 8 0 2.716847 1.217771 0.338253 18 1 0 -2.597402 2.398682 -0.918341 19 1 0 -3.513840 -1.073581 -1.913766 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4058309 0.5491187 0.5010440 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 319.7456727923 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 -0.015222 -0.003461 0.002891 Ang= -1.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139096606003E-01 A.U. after 15 cycles NFock= 14 Conv=0.90D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000466939 -0.000892643 0.000136410 2 6 0.000102723 0.000278038 0.000037007 3 6 -0.000228751 -0.000291501 -0.000124387 4 6 0.000484389 0.000119428 -0.000049922 5 6 0.000035423 0.000568677 0.000009242 6 6 -0.000593644 0.000073329 -0.000140927 7 1 0.000073248 0.000044971 -0.000074816 8 1 -0.000024989 -0.000084416 0.000131027 9 1 -0.000072916 0.000064866 -0.000075686 10 1 -0.000024404 0.000071610 0.000143234 11 6 -0.000248697 -0.000085793 -0.000047151 12 1 0.000037966 0.000033330 -0.000008649 13 6 -0.000041172 0.000163776 0.000026004 14 1 0.000015821 -0.000016871 -0.000029253 15 16 -0.000007820 0.000375962 0.000004637 16 8 0.000038025 -0.000290781 -0.000009578 17 8 -0.000023694 -0.000088726 0.000012816 18 1 -0.000017374 -0.000033998 0.000022743 19 1 0.000028927 -0.000009257 0.000037251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000892643 RMS 0.000215767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000686067 RMS 0.000118793 Search for a local minimum. Step number 53 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 45 46 47 48 50 51 52 53 DE= -3.95D-06 DEPred=-2.57D-06 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 3.20D-01 DXNew= 2.4315D+00 9.5887D-01 Trust test= 1.54D+00 RLast= 3.20D-01 DXMaxT set to 1.45D+00 ITU= 1 1 1 0 0 0 1 1 1 1 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 ITU= 0 0 -1 0 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00005 0.00024 0.00065 0.00114 0.00281 Eigenvalues --- 0.00869 0.01613 0.01651 0.01876 0.01967 Eigenvalues --- 0.02127 0.02236 0.02371 0.02606 0.03009 Eigenvalues --- 0.03327 0.03576 0.04165 0.04445 0.07246 Eigenvalues --- 0.08817 0.10533 0.13739 0.15910 0.15992 Eigenvalues --- 0.16033 0.16071 0.16136 0.16978 0.18468 Eigenvalues --- 0.23290 0.24959 0.25169 0.33404 0.33775 Eigenvalues --- 0.34036 0.34187 0.36326 0.37159 0.37174 Eigenvalues --- 0.37223 0.40567 0.42397 0.42712 0.43839 Eigenvalues --- 0.47127 0.53386 0.57601 0.68391 0.77966 Eigenvalues --- 0.94066 Eigenvalue 1 is 5.42D-05 Eigenvector: D43 D16 D44 D18 D14 1 0.33780 0.32282 0.31763 0.31316 0.31269 D15 D17 D13 D45 D32 1 0.29415 0.28449 0.28402 0.26210 -0.16523 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-1.80884968D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27852 -1.93036 3.54954 -1.89771 0.00000 Iteration 1 RMS(Cart)= 0.01910143 RMS(Int)= 0.00080122 Iteration 2 RMS(Cart)= 0.00032359 RMS(Int)= 0.00073633 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00073633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78505 -0.00019 -0.00021 -0.00019 -0.00099 2.78406 R2 2.54389 0.00069 0.00020 0.00021 0.00122 2.54511 R3 2.06247 -0.00007 -0.00003 -0.00014 -0.00017 2.06230 R4 7.19856 0.00000 0.00489 0.00596 0.01096 7.20951 R5 2.81217 -0.00029 -0.00030 -0.00035 -0.00152 2.81064 R6 2.53874 -0.00012 0.00009 -0.00001 0.00007 2.53881 R7 2.78429 0.00005 -0.00007 0.00004 -0.00024 2.78404 R8 2.53885 -0.00018 0.00012 0.00004 0.00016 2.53900 R9 2.54457 0.00027 -0.00005 0.00031 0.00052 2.54510 R10 2.06044 -0.00008 0.00009 -0.00007 0.00001 2.06045 R11 8.53949 0.00001 -0.03050 0.01624 -0.01432 8.52516 R12 2.75426 0.00048 0.00024 0.00044 0.00172 2.75598 R13 2.05847 0.00009 -0.00008 0.00008 0.00000 2.05847 R14 2.05883 0.00003 0.00007 -0.00005 0.00001 2.05885 R15 2.04073 -0.00001 0.00003 0.00001 0.00004 2.04076 R16 2.04027 0.00001 0.00008 -0.00001 0.00007 2.04035 R17 2.04119 0.00001 -0.00007 0.00003 -0.00004 2.04116 R18 2.04081 -0.00001 0.00002 -0.00001 0.00002 2.04083 R19 2.65848 -0.00022 -0.00015 -0.00031 -0.00087 2.65760 R20 2.65868 0.00009 0.00001 -0.00001 0.00000 2.65868 A1 2.13185 -0.00007 0.00020 -0.00010 0.00017 2.13202 A2 2.03181 0.00005 -0.00025 -0.00002 -0.00072 2.03109 A3 1.74029 -0.00005 -0.01294 0.00322 -0.00940 1.73090 A4 2.11951 0.00002 0.00005 0.00012 0.00056 2.12007 A5 1.32797 -0.00006 0.00217 -0.00058 0.00256 1.33053 A6 1.64964 0.00005 0.01183 -0.00261 0.00821 1.65785 A7 2.04341 0.00010 0.00003 0.00007 0.00015 2.04356 A8 2.09711 -0.00005 -0.00008 -0.00004 -0.00015 2.09697 A9 2.14263 -0.00006 0.00005 -0.00003 0.00000 2.14263 A10 2.04234 0.00024 0.00039 0.00013 0.00110 2.04344 A11 2.14259 -0.00018 0.00000 -0.00015 -0.00044 2.14214 A12 2.09823 -0.00006 -0.00038 0.00002 -0.00065 2.09757 A13 2.13201 -0.00006 0.00015 -0.00011 0.00019 2.13220 A14 2.03121 0.00007 0.00006 0.00004 0.00004 2.03126 A15 1.80743 -0.00015 -0.01400 0.00240 -0.00996 1.79747 A16 2.11994 -0.00001 -0.00021 0.00007 -0.00023 2.11971 A17 1.01829 0.00001 0.03193 -0.00897 0.02258 1.04087 A18 1.90072 0.00012 -0.01811 0.00661 -0.01156 1.88916 A19 2.10646 -0.00013 -0.00019 -0.00019 -0.00103 2.10543 A20 2.12891 0.00010 -0.00009 0.00026 0.00049 2.12940 A21 2.04782 0.00003 0.00028 -0.00007 0.00054 2.04835 A22 2.10595 -0.00009 -0.00002 0.00001 -0.00003 2.10592 A23 2.12794 0.00012 -0.00023 0.00019 -0.00003 2.12791 A24 2.04929 -0.00004 0.00025 -0.00020 0.00006 2.04935 A25 2.15875 0.00004 -0.00002 0.00005 0.00002 2.15878 A26 2.15263 0.00001 -0.00009 0.00006 -0.00002 2.15261 A27 1.97179 -0.00005 0.00011 -0.00011 0.00000 1.97179 A28 2.15182 0.00001 0.00003 0.00002 0.00005 2.15187 A29 2.15925 0.00003 -0.00010 0.00006 -0.00004 2.15921 A30 1.97211 -0.00004 0.00007 -0.00009 -0.00001 1.97210 A31 1.89911 0.00012 0.02949 -0.00921 0.02055 1.91966 A32 1.21352 -0.00007 0.00239 0.00491 0.00588 1.21940 A33 2.39990 0.00012 0.00044 0.00124 0.00276 2.40266 A34 1.46391 -0.00001 -0.00920 0.00223 -0.00412 1.45979 D1 0.06772 0.00002 -0.00670 0.00245 -0.00436 0.06336 D2 -3.06554 0.00003 -0.00750 0.00256 -0.00528 -3.07082 D3 -3.08031 -0.00003 -0.00553 0.00244 -0.00283 -3.08314 D4 0.06962 -0.00003 -0.00633 0.00254 -0.00376 0.06586 D5 1.45695 -0.00007 -0.01209 0.00371 -0.00703 1.44992 D6 -1.67630 -0.00007 -0.01289 0.00382 -0.00796 -1.68427 D7 -0.00026 0.00000 0.00087 -0.00067 0.00013 -0.00013 D8 3.13891 0.00001 0.00036 0.00047 0.00123 3.14013 D9 -3.13510 0.00005 -0.00036 -0.00065 -0.00146 -3.13657 D10 0.00406 0.00006 -0.00086 0.00049 -0.00037 0.00370 D11 -1.62067 0.00008 0.01514 -0.00419 0.00987 -1.61079 D12 1.51850 0.00009 0.01463 -0.00306 0.01097 1.52947 D13 -1.74777 0.00015 0.05580 -0.01541 0.03899 -1.70878 D14 2.18322 0.00005 0.05748 -0.01901 0.03880 2.22202 D15 0.36256 0.00009 0.05858 -0.01614 0.04105 0.40360 D16 -1.98964 -0.00001 0.06026 -0.01974 0.04085 -1.94878 D17 2.47957 0.00010 0.05607 -0.01536 0.03954 2.51910 D18 0.12737 0.00000 0.05775 -0.01896 0.03935 0.16672 D19 -0.10246 -0.00003 0.00904 -0.00244 0.00676 -0.09570 D20 3.03063 -0.00002 0.00985 -0.00266 0.00708 3.03771 D21 3.03057 -0.00003 0.00987 -0.00255 0.00771 3.03828 D22 -0.11953 -0.00002 0.01067 -0.00276 0.00804 -0.11150 D23 -0.01060 0.00002 0.00039 0.00052 0.00103 -0.00958 D24 3.13217 0.00002 0.00107 0.00017 0.00136 3.13354 D25 3.13982 0.00002 -0.00046 0.00063 0.00004 3.13986 D26 -0.00059 0.00002 0.00022 0.00028 0.00038 -0.00022 D27 0.07753 -0.00001 -0.00624 0.00076 -0.00554 0.07198 D28 -3.07039 -0.00002 -0.00491 0.00000 -0.00514 -3.07553 D29 -0.98567 0.00005 -0.03564 0.00995 -0.02641 -1.01207 D30 -3.05579 -0.00002 -0.00702 0.00097 -0.00586 -3.06165 D31 0.07948 -0.00003 -0.00569 0.00021 -0.00546 0.07402 D32 2.16421 0.00005 -0.03642 0.01017 -0.02672 2.13748 D33 -0.00722 0.00001 0.00022 0.00028 0.00063 -0.00658 D34 3.14073 0.00002 -0.00018 0.00046 0.00041 3.14114 D35 3.12561 0.00002 0.00105 0.00006 0.00098 3.12658 D36 -0.00963 0.00003 0.00065 0.00024 0.00075 -0.00888 D37 -0.01046 0.00005 0.00041 0.00109 0.00140 -0.00906 D38 3.13331 0.00006 0.00016 0.00070 0.00046 3.13377 D39 3.13777 0.00006 -0.00099 0.00188 0.00098 3.13876 D40 -0.00164 0.00007 -0.00124 0.00150 0.00004 -0.00160 D41 1.49801 -0.00011 0.00311 -0.00159 0.00296 1.50096 D42 -1.64141 -0.00009 0.00286 -0.00197 0.00202 -1.63939 D43 0.39168 -0.00015 0.06415 -0.01907 0.04730 0.43898 D44 -1.69635 -0.00016 0.05930 -0.01822 0.04315 -1.65321 D45 2.56376 -0.00009 0.05002 -0.01415 0.03579 2.59955 D46 -0.03077 -0.00003 0.00250 -0.00117 0.00151 -0.02925 D47 3.11314 -0.00004 0.00298 -0.00226 0.00047 3.11361 D48 3.10875 -0.00004 0.00273 -0.00081 0.00241 3.11116 D49 -0.03053 -0.00005 0.00322 -0.00190 0.00136 -0.02916 D50 0.40291 0.00001 -0.03082 0.00737 -0.02034 0.38256 D51 1.79769 0.00005 0.00427 0.00521 0.01055 1.80824 Item Value Threshold Converged? Maximum Force 0.000686 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.126036 0.001800 NO RMS Displacement 0.019176 0.001200 NO Predicted change in Energy=-4.092451D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.395781 -0.450595 -0.131041 2 6 0 0.070543 -0.589279 -0.096997 3 6 0 0.864420 0.654992 0.086558 4 6 0 0.123523 1.928371 0.093563 5 6 0 -1.220600 1.976255 0.023354 6 6 0 -2.003734 0.749886 -0.074914 7 1 0 -1.968579 -1.376204 -0.209366 8 1 0 0.722203 2.836870 0.164715 9 1 0 -1.766156 2.919002 0.035939 10 1 0 -3.088463 0.848083 -0.101722 11 6 0 2.197928 0.648459 0.250663 12 1 0 2.794878 -0.251304 0.268406 13 6 0 0.637280 -1.799269 -0.237243 14 1 0 0.069164 -2.708367 -0.369434 15 16 0 -1.830056 0.519296 -3.795163 16 8 0 -1.952613 1.915440 -3.911622 17 8 0 -2.657433 -0.574817 -3.482491 18 1 0 1.704242 -1.966092 -0.228521 19 1 0 2.783705 1.545556 0.384248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473261 0.000000 3 C 2.525506 1.487328 0.000000 4 C 2.831644 2.525408 1.473251 0.000000 5 C 2.438058 2.874630 2.469218 1.346807 0.000000 6 C 1.346816 2.469104 2.874262 2.437711 1.458402 7 H 1.091323 2.188583 3.498459 3.922866 3.442763 8 H 3.921830 3.497378 2.187904 1.090344 2.129583 9 H 3.394001 3.962218 3.471056 2.134375 1.089294 10 H 2.133681 3.470641 3.962072 3.394409 2.185710 11 C 3.777348 2.485685 1.343584 2.442541 3.674376 12 H 4.214368 2.769431 2.140353 3.452200 4.598492 13 C 2.442036 1.343479 2.485928 3.777391 4.215947 14 H 2.701931 2.136529 3.486050 4.660114 4.874777 15 S 3.815111 4.303213 4.727194 4.574292 4.132219 16 O 4.494549 4.991807 5.050727 4.511321 4.002946 17 O 3.583213 4.347831 5.162750 5.175697 4.567649 18 H 3.452011 2.140534 2.770318 4.215359 4.915307 19 H 4.660283 3.485737 2.136674 2.703259 4.043538 6 7 8 9 10 6 C 0.000000 7 H 2.130628 0.000000 8 H 3.441461 5.013007 0.000000 9 H 2.184902 4.306965 2.493042 0.000000 10 H 1.089494 2.492625 4.306673 2.460926 0.000000 11 C 4.215477 4.655177 2.640888 4.573339 5.301882 12 H 4.913952 4.917742 3.720692 5.559488 5.996611 13 C 3.674167 2.640126 4.654306 5.302190 4.572526 14 H 4.042668 2.439811 5.609048 5.932960 4.763466 15 S 3.731432 4.058331 5.250315 4.521063 3.915762 16 O 4.010169 4.953976 4.961874 4.077394 4.116399 17 O 3.713993 3.439490 6.030229 5.037907 3.693241 18 H 4.598828 3.719940 4.918077 5.998145 5.559288 19 H 4.874781 5.610104 2.442432 4.765386 5.933379 11 12 13 14 15 11 C 0.000000 12 H 1.079925 0.000000 13 C 2.943646 2.703166 0.000000 14 H 4.022989 3.724717 1.080134 0.000000 15 S 5.710520 6.204549 4.911444 5.075477 0.000000 16 O 6.013056 6.686261 5.831609 6.165571 1.406343 17 O 6.245589 6.625827 4.783937 4.655910 1.406912 18 H 2.703558 2.092110 1.079960 1.801196 5.602620 19 H 1.079704 1.800624 4.022592 5.102218 6.309316 16 17 18 19 16 O 0.000000 17 O 2.623415 0.000000 18 H 6.481058 5.616777 0.000000 19 H 6.404999 7.003830 3.724567 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674588 0.674075 1.343056 2 6 0 -1.604903 0.898583 0.222963 3 6 0 -2.139358 -0.306627 -0.465495 4 6 0 -1.597565 -1.612043 -0.049780 5 6 0 -0.719967 -1.733993 0.964537 6 6 0 -0.258044 -0.557989 1.692945 7 1 0 -0.333798 1.563417 1.875895 8 1 0 -1.949745 -2.481828 -0.605021 9 1 0 -0.326499 -2.701331 1.274380 10 1 0 0.431117 -0.719496 2.521177 11 6 0 -3.081508 -0.239619 -1.421046 12 1 0 -3.526976 0.684164 -1.759311 13 6 0 -1.930647 2.149473 -0.143233 14 1 0 -1.548930 3.030507 0.351500 15 16 0 2.556226 0.212844 -0.632842 16 8 0 2.828215 -1.157206 -0.796512 17 8 0 2.730606 1.196651 0.357671 18 1 0 -2.599889 2.380231 -0.958819 19 1 0 -3.475987 -1.107885 -1.927269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3970746 0.5489182 0.5035206 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 319.6870368771 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005339 0.001195 -0.000425 Ang= 0.63 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) = -0.139092564205E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000182529 -0.000101034 0.000202877 2 6 0.000092232 -0.000023034 -0.000018782 3 6 0.000200047 0.000057221 -0.000025677 4 6 -0.000006446 0.000238562 -0.000085981 5 6 0.000048863 -0.000157059 0.000004157 6 6 0.000030993 -0.000062996 -0.000100205 7 1 -0.000057855 0.000110308 -0.000106141 8 1 -0.000022785 -0.000073923 0.000109026 9 1 -0.000040153 -0.000037673 -0.000082805 10 1 0.000052587 0.000064254 0.000103584 11 6 -0.000187603 -0.000030700 -0.000032669 12 1 0.000041955 0.000037465 -0.000003311 13 6 -0.000016873 0.000055418 -0.000000671 14 1 0.000022700 -0.000017715 -0.000019453 15 16 0.000036281 -0.000057216 0.000019931 16 8 -0.000050939 -0.000004269 -0.000006229 17 8 0.000024004 0.000062251 0.000000320 18 1 -0.000015339 -0.000041282 0.000014975 19 1 0.000030862 -0.000018578 0.000027054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238562 RMS 0.000081414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142930 RMS 0.000043178 Search for a local minimum. Step number 54 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 DE= 4.04D-07 DEPred=-4.09D-07 R=-9.88D-01 Trust test=-9.88D-01 RLast= 1.39D-01 DXMaxT set to 7.23D-01 ITU= -1 1 1 1 0 0 0 1 1 1 1 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 ITU= 0 0 0 -1 0 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00005 0.00034 0.00068 0.00112 0.00337 Eigenvalues --- 0.00860 0.01616 0.01651 0.01795 0.01965 Eigenvalues --- 0.02111 0.02209 0.02372 0.02533 0.02792 Eigenvalues --- 0.03298 0.03566 0.04161 0.04445 0.07190 Eigenvalues --- 0.08873 0.10405 0.13798 0.15723 0.15995 Eigenvalues --- 0.16040 0.16061 0.16096 0.17105 0.18512 Eigenvalues --- 0.22852 0.24921 0.25113 0.32004 0.33803 Eigenvalues --- 0.33827 0.34228 0.35653 0.36664 0.37159 Eigenvalues --- 0.37175 0.37222 0.42233 0.42663 0.43202 Eigenvalues --- 0.47098 0.53516 0.57344 0.66817 0.77911 Eigenvalues --- 0.81851 Eigenvalue 1 is 4.54D-05 Eigenvector: D43 D16 D44 D14 D18 1 0.33487 0.31958 0.31513 0.30862 0.30737 D15 D13 D17 D45 D32 1 0.29150 0.28055 0.27929 0.25970 -0.17386 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-5.21157870D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38985 1.79126 -4.82824 2.06159 0.58554 Iteration 1 RMS(Cart)= 0.01385080 RMS(Int)= 0.00145373 Iteration 2 RMS(Cart)= 0.00012729 RMS(Int)= 0.00144970 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00144970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78406 0.00014 0.00047 -0.00005 -0.00089 2.78317 R2 2.54511 -0.00009 -0.00030 0.00007 0.00143 2.54655 R3 2.06230 -0.00006 -0.00036 0.00001 -0.00036 2.06195 R4 7.20951 -0.00002 -0.00530 0.00505 -0.00049 7.20903 R5 2.81064 0.00011 0.00050 -0.00013 -0.00141 2.80924 R6 2.53881 0.00000 0.00009 -0.00016 -0.00007 2.53873 R7 2.78404 0.00005 0.00042 -0.00010 0.00000 2.78404 R8 2.53900 -0.00011 0.00005 -0.00025 -0.00020 2.53881 R9 2.54510 -0.00003 0.00003 -0.00021 0.00027 2.54537 R10 2.06045 -0.00007 -0.00027 -0.00010 -0.00036 2.06009 R11 8.52516 0.00001 -0.01564 0.00481 -0.01051 8.51465 R12 2.75598 -0.00007 -0.00035 0.00006 0.00178 2.75776 R13 2.05847 -0.00001 0.00020 -0.00008 0.00012 2.05859 R14 2.05885 -0.00005 -0.00007 -0.00009 -0.00016 2.05869 R15 2.04076 -0.00001 0.00000 -0.00002 -0.00002 2.04074 R16 2.04035 0.00000 0.00009 -0.00002 0.00007 2.04041 R17 2.04116 0.00001 0.00011 0.00001 0.00012 2.04128 R18 2.04083 -0.00001 -0.00001 -0.00002 -0.00003 2.04080 R19 2.65760 -0.00001 -0.00006 0.00028 -0.00078 2.65682 R20 2.65868 -0.00006 -0.00001 -0.00005 -0.00006 2.65861 A1 2.13202 -0.00006 -0.00071 -0.00001 -0.00056 2.13146 A2 2.03109 0.00008 0.00094 0.00001 -0.00034 2.03075 A3 1.73090 -0.00004 -0.00921 -0.00291 -0.01186 1.71904 A4 2.12007 -0.00003 -0.00024 0.00000 0.00089 2.12096 A5 1.33053 0.00001 0.00024 0.00210 0.00403 1.33456 A6 1.65785 -0.00004 0.00787 0.00052 0.00673 1.66458 A7 2.04356 0.00001 0.00030 -0.00002 0.00040 2.04396 A8 2.09697 -0.00003 -0.00034 0.00007 -0.00033 2.09663 A9 2.14263 0.00002 0.00004 -0.00005 -0.00006 2.14257 A10 2.04344 -0.00002 -0.00024 0.00015 0.00128 2.04472 A11 2.14214 0.00001 0.00000 -0.00006 -0.00076 2.14139 A12 2.09757 0.00001 0.00025 -0.00009 -0.00052 2.09705 A13 2.13220 -0.00006 -0.00075 0.00001 -0.00046 2.13175 A14 2.03126 0.00000 -0.00010 0.00017 0.00015 2.03141 A15 1.79747 -0.00001 -0.00644 -0.00061 -0.00338 1.79409 A16 2.11971 0.00006 0.00084 -0.00018 0.00030 2.12001 A17 1.04087 -0.00001 0.00405 -0.00087 0.00219 1.04306 A18 1.88916 0.00004 0.00089 0.00140 0.00240 1.89156 A19 2.10543 0.00009 0.00074 0.00000 -0.00058 2.10485 A20 2.12940 0.00002 -0.00006 0.00019 0.00078 2.13019 A21 2.04835 -0.00011 -0.00068 -0.00019 -0.00020 2.04815 A22 2.10592 0.00004 0.00020 -0.00001 0.00023 2.10615 A23 2.12791 0.00006 0.00039 0.00031 0.00068 2.12859 A24 2.04935 -0.00010 -0.00059 -0.00031 -0.00091 2.04844 A25 2.15878 0.00005 0.00040 0.00007 0.00047 2.15925 A26 2.15261 0.00001 0.00014 0.00006 0.00019 2.15280 A27 1.97179 -0.00006 -0.00054 -0.00013 -0.00067 1.97112 A28 2.15187 0.00001 0.00001 0.00001 0.00003 2.15190 A29 2.15921 0.00004 0.00032 0.00009 0.00040 2.15962 A30 1.97210 -0.00005 -0.00033 -0.00010 -0.00043 1.97166 A31 1.91966 0.00000 0.00476 -0.00353 0.00042 1.92008 A32 1.21940 -0.00002 -0.00220 0.00205 -0.00210 1.21730 A33 2.40266 -0.00005 -0.00076 0.00014 0.00175 2.40441 A34 1.45979 0.00001 -0.01205 -0.00169 -0.00860 1.45119 D1 0.06336 0.00002 -0.00082 -0.00084 -0.00186 0.06150 D2 -3.07082 0.00002 -0.00146 -0.00082 -0.00287 -3.07369 D3 -3.08314 -0.00003 -0.00232 -0.00108 -0.00306 -3.08620 D4 0.06586 -0.00004 -0.00296 -0.00107 -0.00407 0.06179 D5 1.44992 0.00001 -0.00656 -0.00013 -0.00436 1.44556 D6 -1.68427 0.00001 -0.00720 -0.00011 -0.00537 -1.68964 D7 -0.00013 -0.00001 0.00066 -0.00036 0.00010 -0.00003 D8 3.14013 0.00001 0.00266 -0.00031 0.00297 -3.14008 D9 -3.13657 0.00005 0.00223 -0.00010 0.00137 -3.13520 D10 0.00370 0.00007 0.00423 -0.00005 0.00424 0.00793 D11 -1.61079 0.00001 0.01149 0.00183 0.01173 -1.59906 D12 1.52947 0.00003 0.01348 0.00188 0.01460 1.54407 D13 -1.70878 -0.00001 -0.01006 -0.01443 -0.02719 -1.73597 D14 2.22202 0.00004 -0.01417 -0.01544 -0.02870 2.19332 D15 0.40360 -0.00006 -0.00878 -0.01381 -0.02537 0.37823 D16 -1.94878 -0.00001 -0.01289 -0.01482 -0.02688 -1.97566 D17 2.51910 -0.00008 -0.00927 -0.01403 -0.02616 2.49295 D18 0.16672 -0.00003 -0.01338 -0.01503 -0.02766 0.13906 D19 -0.09570 -0.00001 0.00242 0.00147 0.00417 -0.09153 D20 3.03771 -0.00002 0.00359 0.00105 0.00444 3.04215 D21 3.03828 -0.00001 0.00308 0.00145 0.00520 3.04348 D22 -0.11150 -0.00002 0.00425 0.00103 0.00547 -0.10602 D23 -0.00958 0.00002 0.00190 0.00003 0.00213 -0.00744 D24 3.13354 0.00002 0.00181 -0.00013 0.00189 3.13542 D25 3.13986 0.00001 0.00122 0.00005 0.00106 3.14092 D26 -0.00022 0.00001 0.00113 -0.00011 0.00082 0.00060 D27 0.07198 -0.00001 -0.00425 -0.00101 -0.00530 0.06669 D28 -3.07553 -0.00004 -0.00519 -0.00102 -0.00665 -3.08218 D29 -1.01207 0.00000 -0.00484 0.00038 -0.00592 -1.01799 D30 -3.06165 0.00000 -0.00538 -0.00060 -0.00556 -3.06720 D31 0.07402 -0.00003 -0.00632 -0.00061 -0.00691 0.06711 D32 2.13748 0.00001 -0.00598 0.00079 -0.00618 2.13130 D33 -0.00658 0.00001 0.00059 0.00024 0.00107 -0.00551 D34 3.14114 0.00002 0.00073 0.00028 0.00125 -3.14079 D35 3.12658 0.00000 0.00178 -0.00018 0.00136 3.12794 D36 -0.00888 0.00002 0.00193 -0.00015 0.00154 -0.00734 D37 -0.00906 0.00002 0.00417 -0.00018 0.00369 -0.00537 D38 3.13377 0.00002 0.00451 -0.00034 0.00334 3.13711 D39 3.13876 0.00005 0.00516 -0.00017 0.00511 -3.13932 D40 -0.00160 0.00005 0.00550 -0.00032 0.00476 0.00316 D41 1.50096 0.00004 -0.00045 -0.00158 0.00091 1.50187 D42 -1.63939 0.00004 -0.00011 -0.00174 0.00056 -1.63883 D43 0.43898 0.00001 -0.01278 -0.01250 -0.02019 0.41880 D44 -1.65321 0.00008 -0.01269 -0.01290 -0.02133 -1.67454 D45 2.59955 0.00003 -0.00831 -0.01194 -0.02068 2.57887 D46 -0.02925 -0.00001 -0.00235 0.00091 -0.00095 -0.03020 D47 3.11361 -0.00003 -0.00426 0.00086 -0.00369 3.10992 D48 3.11116 -0.00001 -0.00267 0.00106 -0.00061 3.11054 D49 -0.02916 -0.00003 -0.00458 0.00101 -0.00336 -0.03252 D50 0.38256 0.00002 0.00210 0.00752 0.01553 0.39810 D51 1.80824 -0.00001 0.00474 0.00690 0.01318 1.82142 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.094383 0.001800 NO RMS Displacement 0.013877 0.001200 NO Predicted change in Energy=-6.971867D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.401015 -0.450120 -0.124868 2 6 0 0.064960 -0.588745 -0.096462 3 6 0 0.859713 0.654926 0.081257 4 6 0 0.120415 1.929182 0.094383 5 6 0 -1.224022 1.978313 0.028430 6 6 0 -2.008430 0.751380 -0.066534 7 1 0 -1.973657 -1.375707 -0.201985 8 1 0 0.720115 2.836602 0.167726 9 1 0 -1.769418 2.921208 0.042373 10 1 0 -3.093120 0.850730 -0.086350 11 6 0 2.194359 0.647468 0.234883 12 1 0 2.791381 -0.252334 0.246656 13 6 0 0.630634 -1.799339 -0.235410 14 1 0 0.061667 -2.708439 -0.364402 15 16 0 -1.803778 0.525653 -3.790759 16 8 0 -1.957086 1.918615 -3.903836 17 8 0 -2.607488 -0.589891 -3.492568 18 1 0 1.697434 -1.967187 -0.229006 19 1 0 2.781805 1.543968 0.365403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472790 0.000000 3 C 2.524779 1.486585 0.000000 4 C 2.832649 2.525758 1.473249 0.000000 5 C 2.439696 2.875215 2.469027 1.346949 0.000000 6 C 1.347575 2.468963 2.873568 2.438256 1.459343 7 H 1.091135 2.187785 3.497382 3.923679 3.444487 8 H 3.922671 3.497431 2.187847 1.090152 2.129725 9 H 3.395518 3.962826 3.471294 2.135015 1.089359 10 H 2.134693 3.470686 3.961227 3.394485 2.185897 11 C 3.776353 2.484422 1.343479 2.442084 3.674112 12 H 4.213471 2.768442 2.140518 3.451993 4.598572 13 C 2.441354 1.343440 2.485190 3.777691 4.216635 14 H 2.701263 2.136564 3.485358 4.660629 4.875753 15 S 3.814854 4.287412 4.701426 4.557054 4.127050 16 O 4.494522 4.987146 5.041055 4.505761 4.000458 17 O 3.580016 4.321518 5.132571 5.162693 4.572426 18 H 3.451482 2.140710 2.770112 4.215835 4.916111 19 H 4.659693 3.484684 2.136719 2.702746 4.043371 6 7 8 9 10 6 C 0.000000 7 H 2.131678 0.000000 8 H 3.442091 5.013645 0.000000 9 H 2.185667 4.308700 2.494123 0.000000 10 H 1.089411 2.494712 4.306855 2.460820 0.000000 11 C 4.214865 4.653649 2.640115 4.573673 5.301127 12 H 4.913625 4.916180 3.719932 5.560035 5.996248 13 C 3.674145 2.638733 4.654296 5.302921 4.572901 14 H 4.042818 2.438257 5.609295 5.933908 4.764208 15 S 3.736668 4.064889 5.232602 4.520262 3.935826 16 O 4.011229 4.955455 4.958601 4.075902 4.123609 17 O 3.727678 3.441974 6.017603 5.052325 3.730087 18 H 4.598960 3.718533 4.918225 5.999093 5.559714 19 H 4.874537 5.608996 2.441422 4.766001 5.932908 11 12 13 14 15 11 C 0.000000 12 H 1.079916 0.000000 13 C 2.941646 2.700822 0.000000 14 H 4.021149 3.722524 1.080197 0.000000 15 S 5.675010 6.166155 4.896167 5.067460 0.000000 16 O 5.998276 6.669898 5.828965 6.165435 1.405928 17 O 6.203442 6.575981 4.749450 4.625803 1.406878 18 H 2.701583 2.088946 1.079943 1.800978 5.582009 19 H 1.079740 1.800248 4.020723 5.100464 6.272018 16 17 18 19 16 O 0.000000 17 O 2.623884 0.000000 18 H 6.477604 5.574956 0.000000 19 H 6.389354 6.962885 3.722552 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679767 0.658206 1.358385 2 6 0 -1.599432 0.894551 0.232567 3 6 0 -2.125478 -0.302235 -0.475186 4 6 0 -1.591023 -1.613274 -0.067760 5 6 0 -0.721959 -1.747133 0.952574 6 6 0 -0.266487 -0.578495 1.698572 7 1 0 -0.343377 1.541988 1.902762 8 1 0 -1.942179 -2.476658 -0.633170 9 1 0 -0.330839 -2.717761 1.255242 10 1 0 0.412783 -0.750373 2.532758 11 6 0 -3.054925 -0.223279 -1.442053 12 1 0 -3.494343 0.704664 -1.776794 13 6 0 -1.924264 2.149316 -0.120814 14 1 0 -1.547707 3.024857 0.387577 15 16 0 2.544739 0.215496 -0.631509 16 8 0 2.833987 -1.152220 -0.780917 17 8 0 2.708766 1.214124 0.345805 18 1 0 -2.587339 2.389487 -0.938693 19 1 0 -3.444833 -1.085311 -1.962352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3893882 0.5525181 0.5065931 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 319.8281470792 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003913 0.001215 -0.000512 Ang= -0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139083936494E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000825943 0.000996807 0.000096548 2 6 0.000034438 -0.000291506 -0.000065562 3 6 0.000437944 0.000410231 0.000096598 4 6 -0.000410505 0.000135647 -0.000020161 5 6 -0.000094105 -0.000823476 -0.000020726 6 6 0.000701764 -0.000301705 0.000009502 7 1 -0.000194947 0.000125106 -0.000041362 8 1 0.000010926 -0.000001580 -0.000017133 9 1 0.000018290 -0.000125222 -0.000021476 10 1 0.000101317 -0.000004304 -0.000018020 11 6 0.000133531 0.000075736 0.000027717 12 1 0.000020794 0.000008036 0.000001372 13 6 0.000034201 -0.000163603 -0.000041363 14 1 0.000010908 -0.000007525 0.000001273 15 16 0.000083318 -0.000479151 0.000056603 16 8 -0.000114010 0.000330577 -0.000019066 17 8 0.000033049 0.000141183 -0.000019448 18 1 0.000004106 -0.000017302 -0.000002815 19 1 0.000014923 -0.000007948 -0.000002482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000996807 RMS 0.000269021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001020742 RMS 0.000167924 Search for a local minimum. Step number 55 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 DE= 8.63D-07 DEPred=-6.97D-06 R=-1.24D-01 Trust test=-1.24D-01 RLast= 8.61D-02 DXMaxT set to 3.61D-01 ITU= -1 -1 1 1 1 0 0 0 1 1 1 1 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 ITU= 1 0 0 0 -1 0 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00003 0.00028 0.00067 0.00112 0.00346 Eigenvalues --- 0.00853 0.01198 0.01625 0.01652 0.01976 Eigenvalues --- 0.02036 0.02146 0.02364 0.02447 0.02705 Eigenvalues --- 0.03314 0.03592 0.04157 0.04445 0.07329 Eigenvalues --- 0.09008 0.10424 0.13647 0.15441 0.15960 Eigenvalues --- 0.16000 0.16038 0.16071 0.16109 0.18856 Eigenvalues --- 0.23490 0.24838 0.24995 0.32830 0.33522 Eigenvalues --- 0.33832 0.34113 0.36450 0.37148 0.37158 Eigenvalues --- 0.37217 0.39351 0.42021 0.42834 0.44279 Eigenvalues --- 0.47416 0.53855 0.58961 0.70211 0.77772 Eigenvalues --- 0.92575 Eigenvalue 1 is 2.91D-05 Eigenvector: D43 D44 D16 D18 D14 1 0.33744 0.31491 0.31264 0.29988 0.29923 D15 D17 D13 D45 D32 1 0.28814 0.27538 0.27473 0.25629 -0.18659 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-3.69755249D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.60418 0.05481 1.75584 -3.14028 1.72546 Iteration 1 RMS(Cart)= 0.01495468 RMS(Int)= 0.00086970 Iteration 2 RMS(Cart)= 0.00025134 RMS(Int)= 0.00083473 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00083473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78317 0.00048 0.00123 0.00004 0.00051 2.78368 R2 2.54655 -0.00102 -0.00150 -0.00008 -0.00062 2.54592 R3 2.06195 0.00000 0.00005 -0.00001 0.00005 2.06199 R4 7.20903 -0.00006 -0.01110 0.00130 -0.00996 7.19907 R5 2.80924 0.00049 0.00178 -0.00007 0.00068 2.80991 R6 2.53873 0.00019 0.00004 -0.00006 -0.00002 2.53871 R7 2.78404 -0.00002 0.00039 -0.00009 0.00011 2.78414 R8 2.53881 0.00017 0.00003 -0.00005 -0.00002 2.53878 R9 2.54537 -0.00020 -0.00042 0.00003 -0.00012 2.54524 R10 2.06009 0.00000 -0.00001 -0.00006 -0.00007 2.06002 R11 8.51465 0.00001 0.00677 -0.00122 0.00577 8.52042 R12 2.75776 -0.00061 -0.00196 0.00003 -0.00075 2.75701 R13 2.05859 -0.00012 0.00007 -0.00003 0.00004 2.05863 R14 2.05869 -0.00010 0.00002 -0.00006 -0.00004 2.05865 R15 2.04074 0.00000 -0.00001 -0.00001 -0.00002 2.04073 R16 2.04041 0.00000 -0.00003 0.00000 -0.00002 2.04039 R17 2.04128 0.00000 0.00003 0.00003 0.00006 2.04134 R18 2.04080 0.00001 0.00000 -0.00001 -0.00001 2.04079 R19 2.65682 0.00024 0.00080 0.00016 0.00038 2.65720 R20 2.65861 -0.00013 0.00002 0.00003 0.00005 2.65867 A1 2.13146 0.00003 -0.00029 0.00010 -0.00010 2.13136 A2 2.03075 0.00007 0.00107 0.00011 0.00039 2.03114 A3 1.71904 0.00000 0.00778 -0.00360 0.00431 1.72334 A4 2.12096 -0.00010 -0.00079 -0.00021 -0.00030 2.12066 A5 1.33456 0.00009 -0.00367 0.00193 -0.00080 1.33375 A6 1.66458 -0.00012 -0.00505 0.00173 -0.00422 1.66036 A7 2.04396 -0.00010 -0.00013 0.00000 -0.00005 2.04391 A8 2.09663 0.00000 0.00006 0.00001 0.00003 2.09666 A9 2.14257 0.00010 0.00005 -0.00001 0.00001 2.14258 A10 2.04472 -0.00033 -0.00137 0.00006 -0.00051 2.04421 A11 2.14139 0.00027 0.00058 0.00004 0.00022 2.14161 A12 2.09705 0.00006 0.00079 -0.00010 0.00029 2.09734 A13 2.13175 0.00000 -0.00036 0.00004 -0.00016 2.13159 A14 2.03141 -0.00009 -0.00015 0.00011 0.00004 2.03145 A15 1.79409 0.00016 0.00509 -0.00091 0.00635 1.80043 A16 2.12001 0.00010 0.00051 -0.00015 0.00012 2.12013 A17 1.04306 -0.00003 -0.01605 0.00000 -0.01667 1.02639 A18 1.89156 -0.00008 0.00873 0.00062 0.00946 1.90102 A19 2.10485 0.00026 0.00127 0.00001 0.00052 2.10537 A20 2.13019 -0.00008 -0.00066 0.00011 -0.00017 2.13002 A21 2.04815 -0.00018 -0.00061 -0.00012 -0.00035 2.04780 A22 2.10615 0.00014 0.00003 -0.00006 -0.00001 2.10614 A23 2.12859 -0.00007 -0.00004 0.00019 0.00014 2.12873 A24 2.04844 -0.00007 0.00002 -0.00013 -0.00013 2.04832 A25 2.15925 0.00002 -0.00001 0.00005 0.00004 2.15930 A26 2.15280 0.00001 0.00000 0.00003 0.00004 2.15284 A27 1.97112 -0.00003 0.00001 -0.00009 -0.00008 1.97104 A28 2.15190 0.00001 -0.00005 0.00002 -0.00002 2.15188 A29 2.15962 0.00001 0.00002 0.00006 0.00007 2.15969 A30 1.97166 -0.00002 0.00003 -0.00008 -0.00005 1.97161 A31 1.92008 -0.00015 -0.01382 -0.00261 -0.01704 1.90304 A32 1.21730 0.00007 -0.00326 0.00413 -0.00013 1.21717 A33 2.40441 -0.00020 -0.00281 0.00033 -0.00100 2.40341 A34 1.45119 0.00002 0.00121 -0.00211 0.00202 1.45320 D1 0.06150 0.00001 0.00401 -0.00106 0.00282 0.06432 D2 -3.07369 0.00000 0.00474 -0.00108 0.00333 -3.07037 D3 -3.08620 -0.00001 0.00277 -0.00088 0.00206 -3.08415 D4 0.06179 -0.00002 0.00350 -0.00090 0.00256 0.06435 D5 1.44556 0.00011 0.00418 -0.00097 0.00450 1.45005 D6 -1.68964 0.00010 0.00491 -0.00099 0.00500 -1.68464 D7 -0.00003 -0.00002 0.00028 -0.00044 -0.00027 -0.00030 D8 -3.14008 0.00000 -0.00047 -0.00024 -0.00036 -3.14045 D9 -3.13520 -0.00001 0.00157 -0.00063 0.00053 -3.13467 D10 0.00793 0.00002 0.00083 -0.00043 0.00044 0.00837 D11 -1.59906 -0.00007 -0.00682 0.00271 -0.00497 -1.60403 D12 1.54407 -0.00004 -0.00756 0.00291 -0.00506 1.53901 D13 -1.73597 -0.00019 -0.02098 -0.01323 -0.03580 -1.77177 D14 2.19332 -0.00002 -0.02352 -0.01461 -0.03757 2.15575 D15 0.37823 -0.00016 -0.02274 -0.01239 -0.03675 0.34148 D16 -1.97566 0.00002 -0.02528 -0.01376 -0.03852 -2.01418 D17 2.49295 -0.00023 -0.02129 -0.01306 -0.03607 2.45687 D18 0.13906 -0.00006 -0.02383 -0.01443 -0.03784 0.10122 D19 -0.09153 0.00002 -0.00602 0.00193 -0.00394 -0.09547 D20 3.04215 0.00000 -0.00573 0.00173 -0.00412 3.03803 D21 3.04348 0.00003 -0.00677 0.00195 -0.00446 3.03902 D22 -0.10602 0.00001 -0.00649 0.00175 -0.00464 -0.11066 D23 -0.00744 0.00000 -0.00057 0.00030 -0.00016 -0.00761 D24 3.13542 0.00000 -0.00077 0.00013 -0.00053 3.13489 D25 3.14092 -0.00001 0.00021 0.00028 0.00037 3.14129 D26 0.00060 0.00000 0.00000 0.00011 0.00000 0.00061 D27 0.06669 0.00000 0.00426 -0.00143 0.00282 0.06951 D28 -3.08218 -0.00002 0.00400 -0.00109 0.00267 -3.07951 D29 -1.01799 -0.00006 0.02050 -0.00089 0.01879 -0.99920 D30 -3.06720 0.00002 0.00398 -0.00123 0.00300 -3.06420 D31 0.06711 0.00000 0.00372 -0.00090 0.00284 0.06996 D32 2.13130 -0.00004 0.02022 -0.00069 0.01897 2.15027 D33 -0.00551 0.00001 -0.00057 0.00032 -0.00012 -0.00563 D34 -3.14079 0.00001 -0.00041 0.00031 0.00003 -3.14076 D35 3.12794 -0.00001 -0.00029 0.00011 -0.00031 3.12763 D36 -0.00734 -0.00001 -0.00013 0.00011 -0.00016 -0.00750 D37 -0.00537 -0.00003 -0.00005 -0.00006 -0.00029 -0.00566 D38 3.13711 -0.00004 0.00089 -0.00033 0.00008 3.13719 D39 -3.13932 -0.00001 0.00023 -0.00041 -0.00013 -3.13945 D40 0.00316 -0.00003 0.00117 -0.00069 0.00025 0.00340 D41 1.50187 0.00017 -0.00318 -0.00130 -0.00281 1.49906 D42 -1.63883 0.00015 -0.00224 -0.00157 -0.00244 -1.64127 D43 0.41880 0.00020 -0.03298 -0.01077 -0.04079 0.37800 D44 -1.67454 0.00029 -0.02942 -0.01131 -0.03836 -1.71290 D45 2.57887 0.00014 -0.02127 -0.01084 -0.03240 2.54647 D46 -0.03020 0.00002 -0.00243 0.00105 -0.00110 -0.03130 D47 3.10992 0.00000 -0.00172 0.00086 -0.00101 3.10891 D48 3.11054 0.00004 -0.00333 0.00131 -0.00145 3.10909 D49 -0.03252 0.00002 -0.00262 0.00112 -0.00136 -0.03389 D50 0.39810 0.00003 0.00832 0.00708 0.01883 0.41693 D51 1.82142 -0.00006 -0.01095 0.01058 0.00043 1.82185 Item Value Threshold Converged? Maximum Force 0.001021 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.097474 0.001800 NO RMS Displacement 0.014936 0.001200 NO Predicted change in Energy=-3.679949D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.400675 -0.444935 -0.129848 2 6 0 0.065218 -0.586754 -0.098955 3 6 0 0.862361 0.655051 0.084019 4 6 0 0.125563 1.930846 0.094198 5 6 0 -1.218520 1.982416 0.024353 6 6 0 -2.005326 0.757632 -0.072411 7 1 0 -1.975540 -1.369017 -0.208796 8 1 0 0.726809 2.837095 0.168818 9 1 0 -1.762056 2.926439 0.036044 10 1 0 -3.089711 0.859601 -0.094382 11 6 0 2.196118 0.644364 0.244894 12 1 0 2.790983 -0.256812 0.259397 13 6 0 0.628673 -1.798019 -0.240913 14 1 0 0.058057 -2.705528 -0.374035 15 16 0 -1.811340 0.525662 -3.790752 16 8 0 -2.008667 1.915175 -3.877479 17 8 0 -2.577545 -0.618189 -3.501070 18 1 0 1.695107 -1.968107 -0.233414 19 1 0 2.784960 1.539362 0.379265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473061 0.000000 3 C 2.525280 1.486942 0.000000 4 C 2.832654 2.525720 1.473305 0.000000 5 C 2.439055 2.874687 2.468912 1.346884 0.000000 6 C 1.347244 2.468852 2.873782 2.438212 1.458946 7 H 1.091160 2.188308 3.498038 3.923714 3.443768 8 H 3.922641 3.497449 2.187895 1.090116 2.129707 9 H 3.394743 3.962283 3.471177 2.134875 1.089380 10 H 2.134459 3.470669 3.961382 3.394277 2.185445 11 C 3.776761 2.484878 1.343466 2.442323 3.674067 12 H 4.213894 2.768949 2.140522 3.452189 4.598424 13 C 2.441603 1.343427 2.485506 3.777546 4.215943 14 H 2.701445 2.136567 3.485715 4.660446 4.874954 15 S 3.809583 4.288159 4.709488 4.562782 4.126572 16 O 4.470403 4.983762 5.052147 4.508814 3.981601 17 O 3.574937 4.308082 5.129031 5.170138 4.586797 18 H 3.451760 2.140737 2.770413 4.215760 4.915517 19 H 4.660061 3.485120 2.136718 2.703130 4.043527 6 7 8 9 10 6 C 0.000000 7 H 2.131226 0.000000 8 H 3.441936 5.013648 0.000000 9 H 2.185102 4.307722 2.494005 0.000000 10 H 1.089391 2.494235 4.306458 2.459979 0.000000 11 C 4.214931 4.654274 2.640592 4.573688 5.301077 12 H 4.913632 4.916904 3.720388 5.559959 5.996174 13 C 3.673921 2.639507 4.654223 5.302150 4.572833 14 H 4.042524 2.439073 5.609152 5.932961 4.764115 15 S 3.730617 4.055512 5.240527 4.517802 3.925418 16 O 3.977243 4.924047 4.970441 4.049585 4.073661 17 O 3.738452 3.430046 6.027091 5.073519 3.748560 18 H 4.598781 3.719296 4.918268 5.998431 5.559654 19 H 4.874623 5.609531 2.442208 4.766249 5.932805 11 12 13 14 15 11 C 0.000000 12 H 1.079905 0.000000 13 C 2.942469 2.702076 0.000000 14 H 4.021959 3.723752 1.080230 0.000000 15 S 5.688607 6.180401 4.894335 5.060552 0.000000 16 O 6.024046 6.698352 5.828205 6.156002 1.406131 17 O 6.197914 6.564511 4.722336 4.591484 1.406905 18 H 2.702739 2.091013 1.079939 1.800971 5.582895 19 H 1.079728 1.800180 4.021481 5.101230 6.288291 16 17 18 19 16 O 0.000000 17 O 2.623592 0.000000 18 H 6.486682 5.545757 0.000000 19 H 6.421835 6.961931 3.723640 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670135 0.635390 1.363193 2 6 0 -1.595296 0.891746 0.245935 3 6 0 -2.131962 -0.292948 -0.474819 4 6 0 -1.597898 -1.611371 -0.091197 5 6 0 -0.722595 -1.762717 0.921242 6 6 0 -0.259137 -0.607368 1.682097 7 1 0 -0.327161 1.509568 1.918903 8 1 0 -1.954792 -2.465133 -0.667453 9 1 0 -0.331711 -2.738794 1.206254 10 1 0 0.424330 -0.794250 2.509576 11 6 0 -3.069967 -0.196901 -1.431805 12 1 0 -3.509562 0.737175 -1.748750 13 6 0 -1.915065 2.152836 -0.089023 14 1 0 -1.530589 3.019505 0.428625 15 16 0 2.547123 0.217168 -0.633621 16 8 0 2.838673 -1.153318 -0.751824 17 8 0 2.698390 1.234273 0.326586 18 1 0 -2.581238 2.407533 -0.899955 19 1 0 -3.467428 -1.049940 -1.961109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3938802 0.5534642 0.5053123 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 319.8874160208 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005456 -0.000741 0.000464 Ang= -0.63 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) = -0.139128682775E-01 A.U. after 15 cycles NFock= 14 Conv=0.24D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000497122 0.000614402 0.000052248 2 6 0.000028338 -0.000171242 -0.000051219 3 6 0.000275302 0.000255307 0.000073909 4 6 -0.000274875 0.000066895 -0.000021489 5 6 -0.000045269 -0.000489955 -0.000011055 6 6 0.000420903 -0.000188059 0.000015764 7 1 -0.000125357 0.000076818 -0.000028930 8 1 0.000013687 -0.000001092 -0.000007719 9 1 0.000013461 -0.000082727 -0.000016670 10 1 0.000062372 -0.000000592 -0.000009018 11 6 0.000082544 0.000051378 0.000020708 12 1 0.000010651 0.000004362 0.000001744 13 6 0.000017201 -0.000109676 -0.000031310 14 1 0.000006183 -0.000002185 0.000002901 15 16 0.000066113 -0.000327209 0.000045512 16 8 -0.000090583 0.000197893 -0.000009917 17 8 0.000025987 0.000119742 -0.000019253 18 1 0.000003519 -0.000008439 -0.000002427 19 1 0.000006944 -0.000005620 -0.000003780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614402 RMS 0.000166276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000621156 RMS 0.000103790 Search for a local minimum. Step number 56 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 45 46 51 52 53 54 55 56 DE= -4.47D-06 DEPred=-3.68D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 6.0788D-01 3.6301D-01 Trust test= 1.22D+00 RLast= 1.21D-01 DXMaxT set to 3.63D-01 ITU= 1 -1 -1 1 1 1 0 0 0 1 1 1 1 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 1 1 0 0 0 -1 0 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00002 0.00025 0.00069 0.00114 0.00314 Eigenvalues --- 0.00853 0.01148 0.01625 0.01652 0.01970 Eigenvalues --- 0.02033 0.02149 0.02367 0.02451 0.02696 Eigenvalues --- 0.03209 0.03551 0.04157 0.04442 0.07039 Eigenvalues --- 0.08923 0.10366 0.13470 0.15476 0.15980 Eigenvalues --- 0.16006 0.16038 0.16073 0.16117 0.18689 Eigenvalues --- 0.23130 0.24894 0.25007 0.32375 0.33513 Eigenvalues --- 0.33823 0.34105 0.36384 0.37097 0.37159 Eigenvalues --- 0.37212 0.37415 0.41895 0.42770 0.43210 Eigenvalues --- 0.47162 0.54042 0.58031 0.67832 0.77787 Eigenvalues --- 0.84865 Eigenvalue 1 is 1.77D-05 Eigenvector: D43 D16 D44 D18 D14 1 0.33864 0.32206 0.31975 0.31409 0.31305 D15 D17 D13 D45 D32 1 0.29791 0.28994 0.28890 0.26516 -0.16054 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-1.64920675D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.66984 -0.36612 -0.77444 1.08842 -0.61771 Iteration 1 RMS(Cart)= 0.05104800 RMS(Int)= 0.00294237 Iteration 2 RMS(Cart)= 0.00280836 RMS(Int)= 0.00114051 Iteration 3 RMS(Cart)= 0.00000401 RMS(Int)= 0.00114051 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78368 0.00030 0.00090 0.00007 0.00170 2.78538 R2 2.54592 -0.00062 -0.00099 -0.00008 -0.00225 2.54367 R3 2.06199 0.00000 0.00008 0.00003 0.00011 2.06210 R4 7.19907 -0.00004 -0.02305 -0.01033 -0.03385 7.16522 R5 2.80991 0.00030 0.00130 -0.00005 0.00260 2.81251 R6 2.53871 0.00012 -0.00011 0.00004 -0.00007 2.53864 R7 2.78414 -0.00002 0.00031 -0.00010 0.00073 2.78488 R8 2.53878 0.00010 -0.00020 0.00014 -0.00006 2.53872 R9 2.54524 -0.00014 -0.00036 0.00012 -0.00073 2.54451 R10 2.06002 0.00001 -0.00021 -0.00001 -0.00022 2.05980 R11 8.52042 0.00001 0.03684 -0.01637 0.02087 8.54129 R12 2.75701 -0.00037 -0.00132 0.00008 -0.00286 2.75415 R13 2.05863 -0.00008 0.00013 0.00000 0.00013 2.05876 R14 2.05865 -0.00006 -0.00009 -0.00004 -0.00014 2.05851 R15 2.04073 0.00000 -0.00006 0.00000 -0.00006 2.04066 R16 2.04039 0.00000 -0.00010 0.00003 -0.00008 2.04031 R17 2.04134 0.00000 0.00015 0.00005 0.00020 2.04154 R18 2.04079 0.00000 -0.00004 0.00001 -0.00002 2.04076 R19 2.65720 0.00015 0.00068 0.00006 0.00127 2.65847 R20 2.65867 -0.00012 0.00001 0.00007 0.00008 2.65875 A1 2.13136 0.00002 -0.00053 0.00008 -0.00056 2.13081 A2 2.03114 0.00004 0.00072 0.00012 0.00137 2.03251 A3 1.72334 0.00000 0.02162 -0.00486 0.01616 1.73951 A4 2.12066 -0.00006 -0.00020 -0.00020 -0.00084 2.11983 A5 1.33375 0.00006 -0.00459 0.00244 -0.00398 1.32977 A6 1.66036 -0.00008 -0.01916 0.00269 -0.01465 1.64571 A7 2.04391 -0.00006 -0.00017 0.00005 -0.00029 2.04363 A8 2.09666 -0.00001 0.00017 -0.00010 0.00015 2.09681 A9 2.14258 0.00007 0.00000 0.00005 0.00012 2.14271 A10 2.04421 -0.00021 -0.00113 0.00004 -0.00173 2.04249 A11 2.14161 0.00017 0.00026 0.00010 0.00068 2.14229 A12 2.09734 0.00004 0.00086 -0.00013 0.00104 2.09838 A13 2.13159 0.00001 -0.00053 0.00003 -0.00092 2.13066 A14 2.03145 -0.00006 0.00000 0.00012 0.00039 2.03183 A15 1.80043 0.00010 0.02238 -0.00086 0.01918 1.81962 A16 2.12013 0.00006 0.00053 -0.00015 0.00053 2.12066 A17 1.02639 -0.00002 -0.05722 -0.00067 -0.05732 0.96907 A18 1.90102 -0.00005 0.03306 0.00094 0.03434 1.93536 A19 2.10537 0.00016 0.00099 0.00002 0.00201 2.10738 A20 2.13002 -0.00005 -0.00020 0.00001 -0.00070 2.12932 A21 2.04780 -0.00011 -0.00079 -0.00002 -0.00132 2.04648 A22 2.10614 0.00008 0.00006 -0.00007 0.00016 2.10630 A23 2.12873 -0.00004 0.00044 0.00006 0.00042 2.12915 A24 2.04832 -0.00005 -0.00051 0.00001 -0.00058 2.04773 A25 2.15930 0.00001 0.00008 0.00003 0.00011 2.15941 A26 2.15284 0.00000 0.00011 -0.00002 0.00010 2.15293 A27 1.97104 -0.00001 -0.00019 -0.00002 -0.00021 1.97082 A28 2.15188 0.00000 -0.00009 -0.00002 -0.00011 2.15177 A29 2.15969 0.00001 0.00018 0.00002 0.00020 2.15989 A30 1.97161 -0.00001 -0.00009 0.00000 -0.00009 1.97152 A31 1.90304 -0.00009 -0.05557 -0.00465 -0.06127 1.84177 A32 1.21717 0.00005 -0.00360 0.00426 0.00346 1.22064 A33 2.40341 -0.00013 -0.00230 -0.00015 -0.00337 2.40004 A34 1.45320 0.00001 0.01355 -0.00159 0.00719 1.46039 D1 0.06432 0.00001 0.01193 -0.00120 0.01093 0.07525 D2 -3.07037 0.00000 0.01347 -0.00137 0.01269 -3.05767 D3 -3.08415 0.00000 0.00946 -0.00075 0.00822 -3.07593 D4 0.06435 -0.00001 0.01100 -0.00092 0.00998 0.07433 D5 1.45005 0.00008 0.01966 -0.00127 0.01602 1.46608 D6 -1.68464 0.00007 0.02121 -0.00144 0.01779 -1.66685 D7 -0.00030 -0.00001 -0.00063 -0.00011 -0.00063 -0.00093 D8 -3.14045 0.00000 -0.00036 -0.00007 -0.00113 -3.14158 D9 -3.13467 0.00000 0.00197 -0.00058 0.00221 -3.13246 D10 0.00837 0.00001 0.00223 -0.00054 0.00171 0.01008 D11 -1.60403 -0.00004 -0.02388 0.00423 -0.01769 -1.62172 D12 1.53901 -0.00003 -0.02361 0.00428 -0.01820 1.52082 D13 -1.77177 -0.00012 -0.09997 -0.01707 -0.11495 -1.88672 D14 2.15575 0.00000 -0.10602 -0.01825 -0.12433 2.03143 D15 0.34148 -0.00010 -0.10481 -0.01599 -0.11871 0.22277 D16 -2.01418 0.00002 -0.11086 -0.01716 -0.12809 -2.14227 D17 2.45687 -0.00015 -0.10038 -0.01691 -0.11592 2.34095 D18 0.10122 -0.00003 -0.10643 -0.01808 -0.12530 -0.02409 D19 -0.09547 0.00001 -0.01678 0.00182 -0.01529 -0.11076 D20 3.03803 0.00000 -0.01768 0.00207 -0.01549 3.02253 D21 3.03902 0.00001 -0.01836 0.00200 -0.01710 3.02192 D22 -0.11066 0.00000 -0.01926 0.00224 -0.01731 -0.12797 D23 -0.00761 0.00000 -0.00085 0.00043 -0.00063 -0.00824 D24 3.13489 0.00000 -0.00198 0.00028 -0.00191 3.13298 D25 3.14129 -0.00001 0.00078 0.00025 0.00124 -3.14065 D26 0.00061 0.00000 -0.00034 0.00009 -0.00004 0.00057 D27 0.06951 0.00000 0.01156 -0.00126 0.01051 0.08002 D28 -3.07951 -0.00001 0.00987 -0.00059 0.00973 -3.06978 D29 -0.99920 -0.00003 0.06605 0.00004 0.06706 -0.93214 D30 -3.06420 0.00001 0.01244 -0.00150 0.01071 -3.05350 D31 0.06996 0.00000 0.01074 -0.00083 0.00993 0.07989 D32 2.15027 -0.00002 0.06693 -0.00020 0.06726 2.21753 D33 -0.00563 0.00001 -0.00060 0.00003 -0.00081 -0.00644 D34 -3.14076 0.00000 0.00000 0.00006 -0.00017 -3.14092 D35 3.12763 -0.00001 -0.00154 0.00028 -0.00103 3.12660 D36 -0.00750 -0.00001 -0.00094 0.00032 -0.00039 -0.00789 D37 -0.00566 -0.00002 -0.00029 -0.00005 -0.00025 -0.00591 D38 3.13719 -0.00003 0.00078 -0.00023 0.00117 3.13836 D39 -3.13945 0.00000 0.00149 -0.00075 0.00056 -3.13888 D40 0.00340 -0.00001 0.00256 -0.00093 0.00198 0.00539 D41 1.49906 0.00010 -0.00812 -0.00168 -0.01209 1.48698 D42 -1.64127 0.00009 -0.00705 -0.00186 -0.01067 -1.65193 D43 0.37800 0.00012 -0.12110 -0.01481 -0.13823 0.23977 D44 -1.71290 0.00017 -0.11235 -0.01538 -0.13047 -1.84337 D45 2.54647 0.00008 -0.09236 -0.01467 -0.10699 2.43948 D46 -0.03130 0.00001 -0.00562 0.00078 -0.00513 -0.03643 D47 3.10891 0.00000 -0.00588 0.00074 -0.00465 3.10426 D48 3.10909 0.00002 -0.00664 0.00095 -0.00648 3.10261 D49 -0.03389 0.00001 -0.00689 0.00091 -0.00600 -0.03989 D50 0.41693 0.00002 0.05237 0.00972 0.05721 0.47414 D51 1.82185 -0.00003 -0.01191 0.01116 -0.00266 1.81919 Item Value Threshold Converged? Maximum Force 0.000621 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.327319 0.001800 NO RMS Displacement 0.050600 0.001200 NO Predicted change in Energy=-6.476806D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.398911 -0.427537 -0.146838 2 6 0 0.066614 -0.580050 -0.107664 3 6 0 0.871496 0.655493 0.094033 4 6 0 0.143324 1.936718 0.092626 5 6 0 -1.199231 1.996112 0.008500 6 6 0 -1.993956 0.778653 -0.093073 7 1 0 -1.981205 -1.346521 -0.231436 8 1 0 0.749572 2.839122 0.171547 9 1 0 -1.736465 2.943884 0.010546 10 1 0 -3.077222 0.889576 -0.122126 11 6 0 2.201665 0.633737 0.281094 12 1 0 2.788877 -0.272180 0.305998 13 6 0 0.622840 -1.793258 -0.260753 14 1 0 0.046876 -2.695238 -0.408468 15 16 0 -1.842637 0.525958 -3.789736 16 8 0 -2.181877 1.891229 -3.783000 17 8 0 -2.478303 -0.702339 -3.531443 18 1 0 1.688035 -1.970679 -0.249777 19 1 0 2.794975 1.523601 0.428901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473960 0.000000 3 C 2.526999 1.488316 0.000000 4 C 2.832938 2.525890 1.473694 0.000000 5 C 2.436817 2.872710 2.468295 1.346499 0.000000 6 C 1.346055 2.468245 2.874194 2.437943 1.457433 7 H 1.091217 2.190059 3.500271 3.924067 3.441257 8 H 3.922806 3.497874 2.188403 1.089998 2.129573 9 H 3.391931 3.960199 3.470614 2.134181 1.089448 10 H 2.133571 3.470405 3.961552 3.393309 2.183653 11 C 3.778038 2.486534 1.343433 2.443367 3.673753 12 H 4.215064 2.770671 2.140527 3.453072 4.597679 13 C 2.442467 1.343390 2.486782 3.777239 4.213284 14 H 2.702077 2.136562 3.487106 4.659981 4.871900 15 S 3.791669 4.292569 4.739933 4.583342 4.123339 16 O 4.383079 4.966993 5.087388 4.519857 3.918171 17 O 3.563166 4.267765 5.119466 5.193402 4.631291 18 H 3.452698 2.140807 2.771592 4.215581 4.913089 19 H 4.661234 3.486719 2.136708 2.704626 4.043969 6 7 8 9 10 6 C 0.000000 7 H 2.129712 0.000000 8 H 3.441293 5.013895 0.000000 9 H 2.182949 4.304188 2.493447 0.000000 10 H 1.089319 2.492656 4.304803 2.456709 0.000000 11 C 4.214763 4.656233 2.642781 4.573712 5.300442 12 H 4.913145 4.919017 3.722504 5.559593 5.995339 13 C 3.672936 2.642250 4.654233 5.299097 4.572447 14 H 4.041335 2.442026 5.608863 5.929214 4.763704 15 S 3.708378 4.023292 5.268969 4.505528 3.886873 16 O 3.858587 4.810083 5.013017 3.962002 3.899609 17 O 3.774959 3.398840 6.055845 5.137212 3.810031 18 H 4.597873 3.721993 4.918578 5.995657 5.559229 19 H 4.874553 5.611199 2.445506 4.767198 5.931975 11 12 13 14 15 11 C 0.000000 12 H 1.079872 0.000000 13 C 2.945605 2.706769 0.000000 14 H 4.025008 3.728303 1.080335 0.000000 15 S 5.739307 6.234018 4.889893 5.037791 0.000000 16 O 6.108484 6.790334 5.817912 6.114776 1.406803 17 O 6.182445 6.531016 4.637305 4.483430 1.406948 18 H 2.707143 2.098961 1.079926 1.800992 5.588394 19 H 1.079687 1.799992 4.024345 5.104101 6.348200 16 17 18 19 16 O 0.000000 17 O 2.622545 0.000000 18 H 6.509548 5.453108 0.000000 19 H 6.530262 6.960359 3.727723 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637432 0.563253 1.373517 2 6 0 -1.581671 0.881815 0.287474 3 6 0 -2.155078 -0.263880 -0.469937 4 6 0 -1.621001 -1.602999 -0.164495 5 6 0 -0.723413 -1.807856 0.818066 6 6 0 -0.233639 -0.696257 1.623412 7 1 0 -0.272360 1.405846 1.963020 8 1 0 -1.997474 -2.425508 -0.772643 9 1 0 -0.331634 -2.798828 1.044740 10 1 0 0.464267 -0.929943 2.426489 11 6 0 -3.123326 -0.115431 -1.389324 12 1 0 -3.564315 0.835917 -1.647373 13 6 0 -1.884061 2.161018 0.010171 14 1 0 -1.472253 2.998890 0.553780 15 16 0 2.556958 0.220557 -0.640233 16 8 0 2.850382 -1.155272 -0.649650 17 8 0 2.665602 1.298452 0.257452 18 1 0 -2.561006 2.460680 -0.776078 19 1 0 -3.546695 -0.939392 -1.943914 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4106662 0.5563149 0.5009674 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 320.0992980141 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 -0.016729 -0.002725 0.001518 Ang= -1.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139142493068E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000664567 -0.000760490 -0.000101552 2 6 0.000076397 0.000296702 0.000032519 3 6 -0.000298978 -0.000247607 -0.000053507 4 6 0.000420400 -0.000331448 0.000013646 5 6 0.000017346 0.000793744 0.000018814 6 6 -0.000661956 0.000162383 0.000009471 7 1 0.000106637 -0.000087657 0.000034457 8 1 0.000040248 -0.000026117 0.000000766 9 1 -0.000022953 0.000080654 0.000025806 10 1 -0.000105510 0.000015532 0.000005147 11 6 -0.000151353 -0.000024141 0.000003385 12 1 -0.000022836 -0.000004697 -0.000001815 13 6 -0.000033611 0.000112906 0.000015291 14 1 -0.000004285 0.000016179 0.000006367 15 16 -0.000039221 0.000189268 0.000047537 16 8 0.000043069 -0.000211173 -0.000024877 17 8 -0.000007135 0.000007333 -0.000019297 18 1 -0.000002010 0.000018230 -0.000003141 19 1 -0.000018816 0.000000400 -0.000009019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793744 RMS 0.000222780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000804558 RMS 0.000136145 Search for a local minimum. Step number 57 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 53 54 55 56 57 DE= -1.38D-06 DEPred=-6.48D-06 R= 2.13D-01 Trust test= 2.13D-01 RLast= 4.03D-01 DXMaxT set to 3.63D-01 ITU= 0 1 -1 -1 1 1 1 0 0 0 1 1 1 1 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 1 1 0 0 0 -1 0 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00005 0.00028 0.00072 0.00119 0.00329 Eigenvalues --- 0.00855 0.00928 0.01611 0.01651 0.01966 Eigenvalues --- 0.02039 0.02146 0.02365 0.02392 0.02721 Eigenvalues --- 0.03192 0.03545 0.04158 0.04442 0.06938 Eigenvalues --- 0.08874 0.10341 0.13394 0.15454 0.15971 Eigenvalues --- 0.16000 0.16036 0.16072 0.16114 0.18551 Eigenvalues --- 0.22819 0.24870 0.24997 0.32290 0.33473 Eigenvalues --- 0.33810 0.34071 0.36415 0.37118 0.37157 Eigenvalues --- 0.37213 0.37579 0.41895 0.42617 0.43135 Eigenvalues --- 0.47194 0.53835 0.57552 0.67457 0.77681 Eigenvalues --- 0.81364 Eigenvalue 1 is 5.00D-05 Eigenvector: D18 D16 D14 D43 D44 1 -0.33637 -0.33503 -0.33469 -0.33141 -0.32202 D17 D15 D13 D45 D50 1 -0.30963 -0.30830 -0.30795 -0.27371 0.15239 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 54 53 RFO step: Lambda=-2.74728179D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.40774 0.39050 0.22987 -0.21901 0.19090 Iteration 1 RMS(Cart)= 0.02862894 RMS(Int)= 0.00090719 Iteration 2 RMS(Cart)= 0.00092472 RMS(Int)= 0.00015306 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00015306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78538 -0.00028 -0.00095 0.00009 -0.00097 2.78441 R2 2.54367 0.00080 0.00126 0.00000 0.00144 2.54511 R3 2.06210 0.00001 -0.00005 0.00002 -0.00003 2.06207 R4 7.16522 0.00000 0.01995 -0.00463 0.01536 7.18058 R5 2.81251 -0.00042 -0.00142 -0.00009 -0.00170 2.81081 R6 2.53864 -0.00015 0.00003 -0.00001 0.00003 2.53866 R7 2.78488 -0.00012 -0.00041 -0.00014 -0.00061 2.78427 R8 2.53872 -0.00019 0.00001 -0.00001 0.00000 2.53872 R9 2.54451 0.00027 0.00036 0.00009 0.00051 2.54503 R10 2.05980 0.00000 0.00013 0.00001 0.00014 2.05994 R11 8.54129 0.00002 -0.01108 -0.00371 -0.01482 8.52647 R12 2.75415 0.00052 0.00157 0.00009 0.00188 2.75603 R13 2.05876 0.00008 -0.00008 -0.00003 -0.00011 2.05865 R14 2.05851 0.00011 0.00008 0.00004 0.00012 2.05863 R15 2.04066 -0.00001 0.00003 0.00000 0.00004 2.04070 R16 2.04031 -0.00001 0.00004 0.00000 0.00003 2.04035 R17 2.04154 -0.00001 -0.00012 -0.00001 -0.00013 2.04141 R18 2.04076 -0.00001 0.00001 0.00000 0.00002 2.04078 R19 2.65847 -0.00013 -0.00068 0.00014 -0.00063 2.65784 R20 2.65875 -0.00001 -0.00006 0.00004 -0.00002 2.65872 A1 2.13081 0.00000 0.00030 0.00014 0.00044 2.13125 A2 2.03251 -0.00003 -0.00076 0.00011 -0.00073 2.03178 A3 1.73951 -0.00002 -0.00898 0.00028 -0.00864 1.73087 A4 2.11983 0.00003 0.00047 -0.00025 0.00030 2.12012 A5 1.32977 -0.00005 0.00215 -0.00121 0.00119 1.33096 A6 1.64571 0.00009 0.00815 0.00095 0.00887 1.65459 A7 2.04363 0.00009 0.00016 -0.00003 0.00015 2.04378 A8 2.09681 -0.00001 -0.00008 -0.00001 -0.00010 2.09672 A9 2.14271 -0.00008 -0.00008 0.00004 -0.00004 2.14267 A10 2.04249 0.00023 0.00095 -0.00010 0.00096 2.04345 A11 2.14229 -0.00016 -0.00038 0.00015 -0.00029 2.14200 A12 2.09838 -0.00007 -0.00057 -0.00005 -0.00067 2.09771 A13 2.13066 0.00007 0.00053 0.00020 0.00078 2.13145 A14 2.03183 0.00000 -0.00024 -0.00028 -0.00055 2.03128 A15 1.81962 -0.00011 -0.01084 0.00128 -0.00920 1.81042 A16 2.12066 -0.00008 -0.00029 0.00007 -0.00023 2.12043 A17 0.96907 0.00004 0.03306 -0.00115 0.03182 1.00089 A18 1.93536 0.00008 -0.01997 0.00001 -0.01999 1.91538 A19 2.10738 -0.00023 -0.00112 -0.00011 -0.00137 2.10601 A20 2.12932 0.00009 0.00037 0.00011 0.00056 2.12988 A21 2.04648 0.00014 0.00074 0.00000 0.00081 2.04729 A22 2.10630 -0.00017 -0.00008 -0.00013 -0.00023 2.10608 A23 2.12915 0.00009 -0.00025 0.00010 -0.00014 2.12901 A24 2.04773 0.00008 0.00033 0.00003 0.00037 2.04810 A25 2.15941 -0.00002 -0.00007 0.00000 -0.00006 2.15935 A26 2.15293 -0.00001 -0.00005 0.00003 -0.00003 2.15291 A27 1.97082 0.00003 0.00012 -0.00003 0.00009 1.97092 A28 2.15177 -0.00001 0.00006 0.00002 0.00008 2.15186 A29 2.15989 -0.00001 -0.00012 0.00000 -0.00011 2.15978 A30 1.97152 0.00002 0.00006 -0.00003 0.00003 1.97155 A31 1.84177 0.00013 0.03582 0.00101 0.03694 1.87871 A32 1.22064 -0.00005 -0.00321 0.00143 -0.00211 1.21853 A33 2.40004 0.00013 0.00172 -0.00052 0.00125 2.40129 A34 1.46039 -0.00006 -0.00412 -0.00162 -0.00511 1.45528 D1 0.07525 0.00000 -0.00626 0.00029 -0.00601 0.06924 D2 -3.05767 0.00001 -0.00726 0.00023 -0.00711 -3.06478 D3 -3.07593 0.00001 -0.00483 0.00031 -0.00446 -3.08039 D4 0.07433 0.00001 -0.00582 0.00026 -0.00556 0.06877 D5 1.46608 -0.00008 -0.00918 -0.00096 -0.00983 1.45625 D6 -1.66685 -0.00007 -0.01017 -0.00101 -0.01092 -1.67777 D7 -0.00093 0.00002 0.00040 -0.00002 0.00037 -0.00056 D8 -3.14158 -0.00001 0.00059 0.00009 0.00077 -3.14081 D9 -3.13246 0.00001 -0.00110 -0.00005 -0.00125 -3.13371 D10 0.01008 -0.00002 -0.00091 0.00006 -0.00085 0.00923 D11 -1.62172 0.00008 0.00992 0.00042 0.01010 -1.61162 D12 1.52082 0.00005 0.01011 0.00052 0.01050 1.53132 D13 -1.88672 0.00015 0.06709 -0.00179 0.06505 -1.82167 D14 2.03143 0.00004 0.07300 -0.00103 0.07196 2.10338 D15 0.22277 0.00015 0.06917 -0.00176 0.06717 0.28994 D16 -2.14227 0.00004 0.07508 -0.00100 0.07408 -2.06819 D17 2.34095 0.00016 0.06765 -0.00217 0.06530 2.40625 D18 -0.02409 0.00005 0.07356 -0.00142 0.07221 0.04812 D19 -0.11076 -0.00003 0.00868 -0.00038 0.00834 -0.10242 D20 3.02253 -0.00001 0.00878 -0.00033 0.00843 3.03097 D21 3.02192 -0.00003 0.00970 -0.00033 0.00947 3.03139 D22 -0.12797 -0.00002 0.00981 -0.00028 0.00956 -0.11841 D23 -0.00824 0.00000 0.00027 0.00004 0.00034 -0.00790 D24 3.13298 -0.00001 0.00103 -0.00003 0.00102 3.13400 D25 -3.14065 0.00000 -0.00079 -0.00001 -0.00083 -3.14148 D26 0.00057 0.00000 -0.00003 -0.00009 -0.00014 0.00042 D27 0.08002 0.00002 -0.00588 0.00025 -0.00565 0.07436 D28 -3.06978 0.00002 -0.00550 0.00008 -0.00548 -3.07527 D29 -0.93214 0.00004 -0.03863 0.00089 -0.03789 -0.97003 D30 -3.05350 0.00000 -0.00598 0.00021 -0.00574 -3.05924 D31 0.07989 0.00001 -0.00560 0.00003 -0.00557 0.07431 D32 2.21753 0.00002 -0.03874 0.00084 -0.03798 2.17955 D33 -0.00644 -0.00001 0.00041 -0.00004 0.00040 -0.00603 D34 -3.14092 -0.00001 0.00005 -0.00008 0.00000 -3.14092 D35 3.12660 0.00001 0.00052 0.00001 0.00050 3.12711 D36 -0.00789 0.00000 0.00016 -0.00003 0.00010 -0.00778 D37 -0.00591 0.00002 0.00004 0.00002 0.00004 -0.00587 D38 3.13836 0.00003 -0.00070 -0.00007 -0.00086 3.13750 D39 -3.13888 0.00001 -0.00035 0.00020 -0.00014 -3.13902 D40 0.00539 0.00003 -0.00110 0.00011 -0.00104 0.00435 D41 1.48698 -0.00016 0.00719 0.00087 0.00838 1.49535 D42 -1.65193 -0.00014 0.00644 0.00078 0.00747 -1.64446 D43 0.23977 -0.00013 0.08050 -0.00183 0.07905 0.31882 D44 -1.84337 -0.00028 0.07618 -0.00136 0.07521 -1.76816 D45 2.43948 -0.00015 0.06249 -0.00133 0.06116 2.50064 D46 -0.03643 -0.00002 0.00294 -0.00014 0.00285 -0.03358 D47 3.10426 0.00001 0.00276 -0.00024 0.00247 3.10673 D48 3.10261 -0.00004 0.00366 -0.00006 0.00371 3.10632 D49 -0.03989 -0.00001 0.00347 -0.00016 0.00333 -0.03656 D50 0.47414 0.00000 -0.03336 0.00124 -0.03146 0.44268 D51 1.81919 0.00007 -0.00016 0.00440 0.00446 1.82366 Item Value Threshold Converged? Maximum Force 0.000805 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.184003 0.001800 NO RMS Displacement 0.028785 0.001200 NO Predicted change in Energy=-3.803128D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.399537 -0.437844 -0.137727 2 6 0 0.066211 -0.584149 -0.102785 3 6 0 0.866481 0.654992 0.088299 4 6 0 0.133302 1.932981 0.092583 5 6 0 -1.210165 1.988106 0.016112 6 6 0 -2.000352 0.766268 -0.082500 7 1 0 -1.977576 -1.359797 -0.218933 8 1 0 0.736884 2.837467 0.169073 9 1 0 -1.751010 2.933734 0.023170 10 1 0 -3.084298 0.871965 -0.107765 11 6 0 2.198637 0.639809 0.261329 12 1 0 2.790361 -0.263318 0.281090 13 6 0 0.626652 -1.796271 -0.249068 14 1 0 0.053832 -2.701500 -0.388406 15 16 0 -1.825048 0.526879 -3.788304 16 8 0 -2.084507 1.908364 -3.836663 17 8 0 -2.537215 -0.654684 -3.512267 18 1 0 1.692570 -1.969451 -0.239762 19 1 0 2.789247 1.532730 0.401456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473446 0.000000 3 C 2.525909 1.487419 0.000000 4 C 2.832570 2.525592 1.473373 0.000000 5 C 2.438188 2.873982 2.468778 1.346771 0.000000 6 C 1.346816 2.468749 2.874072 2.438105 1.458427 7 H 1.091202 2.189107 3.498918 3.923677 3.442764 8 H 3.922510 3.497308 2.187811 1.090072 2.129745 9 H 3.393664 3.961522 3.471047 2.134703 1.089392 10 H 2.134225 3.470735 3.961588 3.393943 2.184832 11 C 3.777227 2.485537 1.343432 2.442617 3.673959 12 H 4.214393 2.769708 2.140508 3.452423 4.598188 13 C 2.441959 1.343403 2.485965 3.777227 4.214941 14 H 2.701714 2.136565 3.486213 4.660052 4.873780 15 S 3.799798 4.288857 4.721101 4.568757 4.121510 16 O 4.433509 4.977957 5.067998 4.512013 3.951545 17 O 3.567752 4.290382 5.124888 5.179056 4.603788 18 H 3.452152 2.140763 2.770874 4.215536 4.914631 19 H 4.660450 3.485736 2.136707 2.703635 4.043656 6 7 8 9 10 6 C 0.000000 7 H 2.130560 0.000000 8 H 3.441746 5.013569 0.000000 9 H 2.184319 4.306316 2.494028 0.000000 10 H 1.089380 2.493583 4.305958 2.458799 0.000000 11 C 4.214940 4.655087 2.641010 4.573678 5.300900 12 H 4.913570 4.917876 3.720777 5.559830 5.995973 13 C 3.673622 2.640724 4.653871 5.300975 4.572812 14 H 4.042111 2.440390 5.608698 5.931502 4.764060 15 S 3.717664 4.040201 5.250061 4.508410 3.905274 16 O 3.924947 4.876503 4.986923 4.007607 3.997298 17 O 3.751084 3.414152 6.038800 5.098448 3.771020 18 H 4.598539 3.720495 4.918022 5.997382 5.559634 19 H 4.874621 5.610187 2.443058 4.766534 5.932491 11 12 13 14 15 11 C 0.000000 12 H 1.079892 0.000000 13 C 2.943829 2.704190 0.000000 14 H 4.023269 3.725794 1.080268 0.000000 15 S 5.709845 6.203739 4.892244 5.050933 0.000000 16 O 6.062021 6.740655 5.826280 6.141157 1.406470 17 O 6.192257 6.551778 4.686337 4.545491 1.406936 18 H 2.704706 2.094593 1.079934 1.800959 5.585467 19 H 1.079705 1.800078 4.022716 5.102458 6.313283 16 17 18 19 16 O 0.000000 17 O 2.622859 0.000000 18 H 6.499342 5.507176 0.000000 19 H 6.469639 6.962270 3.725471 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655375 0.606000 1.367092 2 6 0 -1.589992 0.887536 0.263338 3 6 0 -2.141990 -0.281644 -0.472006 4 6 0 -1.605957 -1.608521 -0.121445 5 6 0 -0.719913 -1.781739 0.877912 6 6 0 -0.245706 -0.643783 1.657137 7 1 0 -0.303339 1.467563 1.936742 8 1 0 -1.971146 -2.449659 -0.710834 9 1 0 -0.327362 -2.764018 1.138309 10 1 0 0.444828 -0.849627 2.474169 11 6 0 -3.094348 -0.164641 -1.412291 12 1 0 -3.536130 0.776497 -1.704275 13 6 0 -1.903794 2.156222 -0.047627 14 1 0 -1.507962 3.011457 0.480452 15 16 0 2.549616 0.218751 -0.637037 16 8 0 2.844680 -1.154589 -0.707984 17 8 0 2.683794 1.263117 0.296111 18 1 0 -2.575524 2.429158 -0.847966 19 1 0 -3.502558 -1.006183 -1.951674 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4018808 0.5549060 0.5035092 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 319.9962148699 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.009967 0.001385 -0.001105 Ang= 1.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139164030363E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074991 0.000108169 -0.000011220 2 6 -0.000001087 -0.000013560 -0.000014250 3 6 0.000038128 0.000036843 0.000014142 4 6 -0.000056523 -0.000008435 0.000007675 5 6 0.000004999 -0.000053557 0.000002521 6 6 0.000057888 -0.000039332 0.000017235 7 1 -0.000016681 0.000006958 -0.000002852 8 1 0.000003435 0.000013963 -0.000012401 9 1 0.000005143 -0.000016269 -0.000002571 10 1 0.000017013 -0.000000590 -0.000002234 11 6 0.000025338 0.000002545 0.000014843 12 1 -0.000002836 -0.000001349 0.000000757 13 6 0.000002030 -0.000029533 -0.000019588 14 1 -0.000002210 0.000002379 0.000002857 15 16 0.000020073 -0.000062184 0.000030322 16 8 -0.000026462 0.000011206 -0.000009350 17 8 0.000006765 0.000038620 -0.000013478 18 1 0.000002508 0.000003654 -0.000000019 19 1 -0.000002529 0.000000473 -0.000002389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108169 RMS 0.000027647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099495 RMS 0.000016786 Search for a local minimum. Step number 58 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 52 53 54 55 56 57 58 DE= -2.15D-06 DEPred=-3.80D-06 R= 5.66D-01 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 6.1051D-01 6.9148D-01 Trust test= 5.66D-01 RLast= 2.30D-01 DXMaxT set to 6.11D-01 ITU= 1 0 1 -1 -1 1 1 1 0 0 0 1 1 1 1 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 1 1 0 0 0 -1 0 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00008 0.00025 0.00072 0.00114 0.00320 Eigenvalues --- 0.00846 0.01100 0.01614 0.01651 0.01972 Eigenvalues --- 0.02032 0.02139 0.02362 0.02460 0.02720 Eigenvalues --- 0.03192 0.03492 0.04156 0.04440 0.06816 Eigenvalues --- 0.08928 0.10272 0.13544 0.15368 0.15862 Eigenvalues --- 0.15999 0.16031 0.16072 0.16107 0.18594 Eigenvalues --- 0.23041 0.24666 0.24973 0.31166 0.33548 Eigenvalues --- 0.33781 0.34093 0.36429 0.36875 0.37157 Eigenvalues --- 0.37179 0.37264 0.41938 0.42750 0.43387 Eigenvalues --- 0.47156 0.54016 0.57919 0.68768 0.77746 Eigenvalues --- 0.89489 Eigenvalue 1 is 8.45D-05 Eigenvector: D43 D16 D18 D14 D44 1 0.33547 0.33144 0.32928 0.32751 0.32020 D15 D17 D13 D45 D50 1 0.30635 0.30419 0.30241 0.27109 -0.15590 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 56 55 54 RFO step: Lambda=-4.35909674D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07485 0.20885 -0.97170 0.67213 0.01587 Iteration 1 RMS(Cart)= 0.00198343 RMS(Int)= 0.00017578 Iteration 2 RMS(Cart)= 0.00000523 RMS(Int)= 0.00017572 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78441 0.00003 0.00007 0.00003 -0.00001 2.78440 R2 2.54511 -0.00010 -0.00012 -0.00002 0.00003 2.54515 R3 2.06207 0.00000 0.00000 -0.00001 0.00000 2.06207 R4 7.18058 -0.00002 -0.00159 -0.00138 -0.00291 7.17767 R5 2.81081 0.00004 0.00017 -0.00002 -0.00006 2.81076 R6 2.53866 0.00002 0.00000 0.00000 0.00000 2.53867 R7 2.78427 0.00000 0.00009 -0.00004 -0.00002 2.78425 R8 2.53872 0.00002 0.00000 0.00000 0.00000 2.53872 R9 2.54503 -0.00003 -0.00009 0.00004 0.00002 2.54505 R10 2.05994 0.00001 0.00000 0.00001 0.00001 2.05995 R11 8.52647 0.00001 0.00101 -0.00354 -0.00259 8.52388 R12 2.75603 -0.00005 -0.00018 0.00003 0.00008 2.75611 R13 2.05865 -0.00002 0.00000 0.00000 0.00000 2.05865 R14 2.05863 -0.00002 0.00000 -0.00002 -0.00002 2.05861 R15 2.04070 0.00000 0.00000 0.00000 -0.00001 2.04069 R16 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R17 2.04141 0.00000 0.00000 0.00000 0.00001 2.04142 R18 2.04078 0.00000 0.00000 0.00000 0.00000 2.04078 R19 2.65784 0.00001 0.00006 0.00002 0.00000 2.65784 R20 2.65872 -0.00004 -0.00001 0.00001 0.00000 2.65872 A1 2.13125 0.00000 -0.00005 0.00001 -0.00002 2.13123 A2 2.03178 0.00000 0.00007 0.00005 0.00004 2.03182 A3 1.73087 -0.00001 0.00116 -0.00170 -0.00045 1.73042 A4 2.12012 -0.00001 -0.00002 -0.00006 -0.00002 2.12011 A5 1.33096 0.00002 -0.00055 0.00072 0.00045 1.33141 A6 1.65459 -0.00001 -0.00069 0.00099 0.00002 1.65461 A7 2.04378 -0.00001 -0.00004 0.00005 0.00003 2.04380 A8 2.09672 -0.00001 0.00002 -0.00005 -0.00004 2.09668 A9 2.14267 0.00001 0.00002 -0.00001 0.00001 2.14268 A10 2.04345 -0.00004 -0.00009 -0.00002 0.00000 2.04345 A11 2.14200 0.00002 0.00003 0.00001 -0.00002 2.14198 A12 2.09771 0.00001 0.00006 0.00001 0.00002 2.09773 A13 2.13145 0.00000 -0.00009 0.00003 0.00001 2.13145 A14 2.03128 0.00000 0.00004 0.00001 0.00000 2.03129 A15 1.81042 0.00001 0.00044 -0.00066 0.00015 1.81056 A16 2.12043 0.00000 0.00005 -0.00004 -0.00001 2.12042 A17 1.00089 0.00000 -0.00245 0.00115 -0.00138 0.99951 A18 1.91538 -0.00001 0.00170 -0.00059 0.00105 1.91643 A19 2.10601 0.00002 0.00012 0.00001 -0.00002 2.10599 A20 2.12988 -0.00001 -0.00005 0.00002 0.00005 2.12992 A21 2.04729 -0.00001 -0.00007 -0.00003 -0.00002 2.04727 A22 2.10608 0.00001 0.00003 -0.00003 -0.00001 2.10606 A23 2.12901 -0.00001 0.00000 0.00005 0.00006 2.12907 A24 2.04810 -0.00001 -0.00004 -0.00002 -0.00005 2.04805 A25 2.15935 0.00000 -0.00001 0.00001 0.00000 2.15934 A26 2.15291 0.00000 0.00000 0.00000 0.00000 2.15290 A27 1.97092 0.00000 0.00001 -0.00001 0.00001 1.97092 A28 2.15186 0.00000 -0.00001 0.00000 -0.00001 2.15185 A29 2.15978 0.00000 -0.00001 0.00000 -0.00001 2.15978 A30 1.97155 0.00000 0.00002 0.00000 0.00001 1.97156 A31 1.87871 -0.00001 -0.00290 0.00040 -0.00232 1.87638 A32 1.21853 0.00001 0.00095 0.00169 0.00223 1.22076 A33 2.40129 -0.00003 -0.00020 -0.00003 -0.00006 2.40123 A34 1.45528 0.00000 0.00041 -0.00094 0.00020 1.45548 D1 0.06924 0.00000 0.00074 -0.00048 0.00023 0.06948 D2 -3.06478 0.00000 0.00083 -0.00051 0.00022 -3.06456 D3 -3.08039 0.00000 0.00063 -0.00042 0.00028 -3.08011 D4 0.06877 0.00000 0.00072 -0.00046 0.00027 0.06904 D5 1.45625 0.00002 0.00079 -0.00066 0.00049 1.45674 D6 -1.67777 0.00002 0.00087 -0.00070 0.00048 -1.67730 D7 -0.00056 0.00000 0.00004 0.00002 0.00003 -0.00053 D8 -3.14081 0.00000 -0.00006 0.00004 0.00008 -3.14072 D9 -3.13371 0.00000 0.00015 -0.00004 -0.00002 -3.13373 D10 0.00923 0.00000 0.00005 -0.00002 0.00003 0.00926 D11 -1.61162 0.00000 -0.00103 0.00161 0.00029 -1.61133 D12 1.53132 0.00000 -0.00113 0.00164 0.00034 1.53166 D13 -1.82167 -0.00003 -0.00268 -0.00186 -0.00485 -1.82652 D14 2.10338 0.00000 -0.00358 -0.00189 -0.00544 2.09795 D15 0.28994 -0.00002 -0.00296 -0.00150 -0.00477 0.28517 D16 -2.06819 0.00001 -0.00387 -0.00152 -0.00536 -2.07354 D17 2.40625 -0.00002 -0.00277 -0.00183 -0.00481 2.40144 D18 0.04812 0.00000 -0.00367 -0.00186 -0.00540 0.04272 D19 -0.10242 0.00000 -0.00107 0.00069 -0.00033 -0.10275 D20 3.03097 -0.00001 -0.00100 0.00063 -0.00039 3.03058 D21 3.03139 0.00000 -0.00116 0.00073 -0.00031 3.03108 D22 -0.11841 0.00000 -0.00109 0.00067 -0.00038 -0.11879 D23 -0.00790 0.00000 -0.00008 0.00008 0.00003 -0.00787 D24 3.13400 0.00000 -0.00013 0.00009 -0.00001 3.13400 D25 -3.14148 0.00000 0.00002 0.00004 0.00002 -3.14146 D26 0.00042 0.00000 -0.00004 0.00005 -0.00002 0.00040 D27 0.07436 0.00001 0.00070 -0.00050 0.00017 0.07454 D28 -3.07527 0.00001 0.00062 -0.00026 0.00029 -3.07498 D29 -0.97003 0.00000 0.00335 -0.00148 0.00172 -0.96830 D30 -3.05924 0.00001 0.00063 -0.00044 0.00023 -3.05901 D31 0.07431 0.00001 0.00055 -0.00020 0.00035 0.07467 D32 2.17955 0.00000 0.00329 -0.00141 0.00179 2.18134 D33 -0.00603 0.00000 -0.00013 0.00012 0.00002 -0.00601 D34 -3.14092 0.00000 -0.00009 0.00010 0.00004 -3.14088 D35 3.12711 0.00000 -0.00006 0.00005 -0.00005 3.12706 D36 -0.00778 0.00000 -0.00002 0.00003 -0.00002 -0.00781 D37 -0.00587 0.00000 0.00007 0.00003 0.00009 -0.00578 D38 3.13750 0.00000 0.00016 -0.00001 0.00006 3.13755 D39 -3.13902 0.00000 0.00016 -0.00021 -0.00003 -3.13905 D40 0.00435 0.00000 0.00024 -0.00025 -0.00007 0.00428 D41 1.49535 0.00001 -0.00088 -0.00011 -0.00064 1.49471 D42 -1.64446 0.00001 -0.00080 -0.00015 -0.00068 -1.64514 D43 0.31882 0.00002 -0.00491 -0.00066 -0.00520 0.31362 D44 -1.76816 0.00002 -0.00466 -0.00100 -0.00523 -1.77339 D45 2.50064 0.00001 -0.00316 -0.00138 -0.00452 2.49612 D46 -0.03358 0.00000 -0.00047 0.00022 -0.00020 -0.03378 D47 3.10673 0.00000 -0.00038 0.00020 -0.00025 3.10648 D48 3.10632 0.00000 -0.00055 0.00026 -0.00017 3.10615 D49 -0.03656 0.00000 -0.00046 0.00024 -0.00022 -0.03677 D50 0.44268 0.00000 0.00067 0.00115 0.00259 0.44527 D51 1.82366 0.00001 -0.00092 0.00408 0.00344 1.82710 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.010297 0.001800 NO RMS Displacement 0.001984 0.001200 NO Predicted change in Energy=-1.166607D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.399845 -0.437123 -0.137806 2 6 0 0.065869 -0.583762 -0.103123 3 6 0 0.866456 0.655096 0.088228 4 6 0 0.133650 1.933286 0.092601 5 6 0 -1.209814 1.988810 0.016168 6 6 0 -2.000361 0.767149 -0.082374 7 1 0 -1.978141 -1.358918 -0.218944 8 1 0 0.737502 2.837606 0.169010 9 1 0 -1.750420 2.934572 0.023238 10 1 0 -3.084273 0.873179 -0.107365 11 6 0 2.198577 0.639478 0.261489 12 1 0 2.790012 -0.263835 0.281235 13 6 0 0.625975 -1.795985 -0.249859 14 1 0 0.052890 -2.701018 -0.389415 15 16 0 -1.823980 0.526575 -3.787213 16 8 0 -2.089145 1.907088 -3.832244 17 8 0 -2.531766 -0.658679 -3.515775 18 1 0 1.691851 -1.969436 -0.240773 19 1 0 2.789432 1.532198 0.401854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473439 0.000000 3 C 2.525897 1.487388 0.000000 4 C 2.832584 2.525555 1.473361 0.000000 5 C 2.438231 2.873973 2.468782 1.346782 0.000000 6 C 1.346834 2.468744 2.874075 2.438134 1.458469 7 H 1.091199 2.189123 3.498906 3.923689 3.442802 8 H 3.922530 3.497271 2.187809 1.090078 2.129755 9 H 3.393695 3.961508 3.471063 2.134738 1.089390 10 H 2.134271 3.470747 3.961575 3.393942 2.184831 11 C 3.777188 2.485498 1.343432 2.442618 3.673963 12 H 4.214324 2.769664 2.140503 3.452416 4.598182 13 C 2.441927 1.343405 2.485947 3.777185 4.214922 14 H 2.701660 2.136564 3.486192 4.660004 4.873747 15 S 3.798260 4.286828 4.719535 4.567725 4.120806 16 O 4.429371 4.975415 5.066869 4.510644 3.948440 17 O 3.569454 4.289465 5.124720 5.181033 4.607752 18 H 3.452125 2.140761 2.770863 4.215491 4.914609 19 H 4.660419 3.485697 2.136704 2.703643 4.043664 6 7 8 9 10 6 C 0.000000 7 H 2.130564 0.000000 8 H 3.441785 5.013586 0.000000 9 H 2.184342 4.306340 2.494074 0.000000 10 H 1.089372 2.493638 4.305963 2.458773 0.000000 11 C 4.214929 4.655038 2.641034 4.573707 5.300865 12 H 4.913534 4.917791 3.720796 5.559846 5.995918 13 C 3.673602 2.640721 4.653822 5.300944 4.572819 14 H 4.042066 2.440365 5.608644 5.931449 4.764056 15 S 3.716829 4.038737 5.249168 4.508148 3.905094 16 O 3.920314 4.871864 4.986565 4.004397 3.991738 17 O 3.755478 3.415542 6.040676 5.103584 3.777448 18 H 4.598523 3.720490 4.917963 5.997351 5.559641 19 H 4.874618 5.610143 2.443097 4.766577 5.932455 11 12 13 14 15 11 C 0.000000 12 H 1.079889 0.000000 13 C 2.943813 2.704182 0.000000 14 H 4.023253 3.725784 1.080271 0.000000 15 S 5.708389 6.202092 4.889728 5.048271 0.000000 16 O 6.062181 6.740904 5.823925 6.138080 1.406469 17 O 6.191048 6.549390 4.683054 4.541555 1.406936 18 H 2.704713 2.094642 1.079934 1.800971 5.582865 19 H 1.079704 1.800079 4.022696 5.102439 6.312142 16 17 18 19 16 O 0.000000 17 O 2.622829 0.000000 18 H 6.497848 5.502968 0.000000 19 H 6.470598 6.961531 3.725466 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654260 0.602130 1.368650 2 6 0 -1.588659 0.887147 0.265615 3 6 0 -2.141816 -0.279728 -0.472453 4 6 0 -1.606751 -1.607895 -0.125366 5 6 0 -0.720680 -1.784353 0.873415 6 6 0 -0.245573 -0.648719 1.655554 7 1 0 -0.301566 1.461962 1.940500 8 1 0 -1.972587 -2.447239 -0.716920 9 1 0 -0.328781 -2.767568 1.131240 10 1 0 0.444737 -0.857236 2.472085 11 6 0 -3.094418 -0.159601 -1.412095 12 1 0 -3.535547 0.782620 -1.701552 13 6 0 -1.901251 2.156875 -0.042305 14 1 0 -1.504537 3.010463 0.487782 15 16 0 2.548430 0.218802 -0.636994 16 8 0 2.843533 -1.154698 -0.704590 17 8 0 2.683980 1.265714 0.293098 18 1 0 -2.572752 2.432364 -0.841960 19 1 0 -3.503510 -0.999462 -1.953425 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4018109 0.5552993 0.5036210 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 320.0114751265 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000968 -0.000063 0.000179 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139165683088E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095439 0.000138151 -0.000008889 2 6 -0.000010433 -0.000035547 -0.000017761 3 6 0.000046347 0.000044377 0.000022528 4 6 -0.000073823 0.000004856 -0.000006489 5 6 0.000005448 -0.000083235 0.000008032 6 6 0.000086179 -0.000032243 0.000019464 7 1 -0.000012763 0.000004505 -0.000002589 8 1 0.000000735 0.000010840 -0.000008398 9 1 0.000006701 -0.000016824 -0.000003685 10 1 0.000016153 -0.000002157 -0.000004431 11 6 0.000027904 0.000006300 0.000015157 12 1 -0.000001398 -0.000002297 0.000000618 13 6 0.000003902 -0.000029705 -0.000020074 14 1 -0.000001316 0.000001684 0.000002610 15 16 0.000021909 -0.000066419 0.000026926 16 8 -0.000027112 0.000018659 -0.000009342 17 8 0.000006216 0.000036319 -0.000010160 18 1 0.000002672 0.000002359 -0.000000601 19 1 -0.000001884 0.000000376 -0.000002915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138151 RMS 0.000034442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000118233 RMS 0.000020247 Search for a local minimum. Step number 59 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 52 53 54 55 56 57 58 59 DE= -1.65D-07 DEPred=-1.17D-07 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.70D-02 DXMaxT set to 6.11D-01 ITU= 0 1 0 1 -1 -1 1 1 1 0 0 0 1 1 1 1 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 -1 1 1 0 0 0 -1 0 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00005 0.00026 0.00066 0.00118 0.00250 Eigenvalues --- 0.00836 0.01140 0.01591 0.01648 0.01852 Eigenvalues --- 0.01976 0.02098 0.02334 0.02415 0.02540 Eigenvalues --- 0.02754 0.03233 0.04159 0.04434 0.05775 Eigenvalues --- 0.09003 0.10296 0.13468 0.15303 0.15923 Eigenvalues --- 0.16003 0.16032 0.16069 0.16097 0.18396 Eigenvalues --- 0.22995 0.24770 0.25004 0.31961 0.33479 Eigenvalues --- 0.33800 0.34090 0.36416 0.37150 0.37167 Eigenvalues --- 0.37202 0.37574 0.41824 0.42440 0.43244 Eigenvalues --- 0.47073 0.53199 0.57738 0.68975 0.77751 Eigenvalues --- 0.88172 Eigenvalue 1 is 4.98D-05 Eigenvector: D43 D16 D14 D44 D18 1 -0.32948 -0.32364 -0.32358 -0.32258 -0.32108 D15 D13 D17 D45 D50 1 -0.29597 -0.29591 -0.29340 -0.27266 0.15325 En-DIIS/RFO-DIIS IScMMF= 0 using points: 59 58 57 56 55 RFO step: Lambda=-7.17092809D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.00273 -1.80470 0.19657 -1.08263 0.68803 Iteration 1 RMS(Cart)= 0.00763868 RMS(Int)= 0.00015036 Iteration 2 RMS(Cart)= 0.00006840 RMS(Int)= 0.00013629 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78440 0.00004 0.00010 -0.00002 -0.00001 2.78439 R2 2.54515 -0.00012 -0.00010 -0.00002 0.00001 2.54516 R3 2.06207 0.00000 -0.00001 0.00002 0.00001 2.06208 R4 7.17767 -0.00002 -0.00928 -0.00158 -0.01081 7.16686 R5 2.81076 0.00006 0.00011 0.00003 -0.00001 2.81075 R6 2.53867 0.00003 0.00000 0.00000 0.00000 2.53867 R7 2.78425 0.00000 0.00005 -0.00001 -0.00001 2.78424 R8 2.53872 0.00003 -0.00001 -0.00002 -0.00003 2.53869 R9 2.54505 -0.00005 -0.00006 0.00000 -0.00001 2.54504 R10 2.05995 0.00001 0.00001 0.00003 0.00004 2.05999 R11 8.52388 0.00001 -0.00385 -0.00357 -0.00746 8.51642 R12 2.75611 -0.00007 -0.00008 -0.00004 0.00006 2.75617 R13 2.05865 -0.00002 0.00000 -0.00001 -0.00001 2.05864 R14 2.05861 -0.00002 -0.00004 0.00002 -0.00002 2.05859 R15 2.04069 0.00000 -0.00002 0.00000 -0.00001 2.04068 R16 2.04035 0.00000 -0.00001 -0.00001 -0.00002 2.04032 R17 2.04142 0.00000 0.00003 -0.00001 0.00001 2.04143 R18 2.04078 0.00000 0.00000 0.00000 0.00000 2.04078 R19 2.65784 0.00001 0.00011 0.00003 0.00007 2.65792 R20 2.65872 -0.00004 -0.00001 -0.00001 -0.00002 2.65871 A1 2.13123 0.00000 -0.00011 0.00008 -0.00002 2.13121 A2 2.03182 0.00000 0.00020 -0.00013 0.00001 2.03183 A3 1.73042 -0.00001 0.00081 -0.00150 -0.00063 1.72979 A4 2.12011 0.00000 -0.00010 0.00005 0.00001 2.12012 A5 1.33141 0.00002 0.00012 0.00137 0.00170 1.33311 A6 1.65461 -0.00002 -0.00108 0.00012 -0.00117 1.65343 A7 2.04380 -0.00001 0.00000 -0.00004 -0.00003 2.04378 A8 2.09668 0.00000 -0.00006 0.00004 -0.00002 2.09666 A9 2.14268 0.00002 0.00006 -0.00001 0.00005 2.14272 A10 2.04345 -0.00004 -0.00014 -0.00004 -0.00010 2.04334 A11 2.14198 0.00003 0.00003 0.00001 0.00000 2.14197 A12 2.09773 0.00001 0.00012 0.00003 0.00011 2.09784 A13 2.13145 0.00000 -0.00009 0.00007 0.00002 2.13148 A14 2.03129 -0.00001 0.00002 -0.00004 -0.00004 2.03125 A15 1.81056 0.00001 0.00168 -0.00105 0.00091 1.81148 A16 2.12042 0.00000 0.00006 -0.00003 0.00001 2.12043 A17 0.99951 0.00000 -0.00762 0.00151 -0.00619 0.99331 A18 1.91643 -0.00001 0.00519 -0.00026 0.00490 1.92132 A19 2.10599 0.00003 0.00011 -0.00004 -0.00004 2.10595 A20 2.12992 -0.00001 0.00004 0.00000 0.00010 2.13002 A21 2.04727 -0.00002 -0.00016 0.00004 -0.00006 2.04721 A22 2.10606 0.00002 0.00000 -0.00002 -0.00004 2.10603 A23 2.12907 -0.00001 0.00017 -0.00002 0.00016 2.12923 A24 2.04805 -0.00001 -0.00017 0.00004 -0.00012 2.04793 A25 2.15934 0.00000 -0.00001 -0.00004 -0.00004 2.15930 A26 2.15290 0.00000 0.00000 -0.00001 -0.00001 2.15290 A27 1.97092 0.00000 0.00000 0.00005 0.00005 1.97097 A28 2.15185 0.00000 -0.00003 -0.00001 -0.00003 2.15181 A29 2.15978 0.00000 -0.00001 -0.00002 -0.00003 2.15975 A30 1.97156 0.00000 0.00003 0.00003 0.00006 1.97162 A31 1.87638 -0.00001 -0.00979 -0.00043 -0.01011 1.86627 A32 1.22076 0.00001 0.00550 0.00068 0.00587 1.22662 A33 2.40123 -0.00003 -0.00051 -0.00025 -0.00057 2.40065 A34 1.45548 0.00000 0.00083 0.00039 0.00178 1.45726 D1 0.06948 0.00000 0.00165 -0.00017 0.00145 0.07092 D2 -3.06456 0.00000 0.00175 -0.00012 0.00156 -3.06300 D3 -3.08011 0.00000 0.00151 -0.00016 0.00140 -3.07871 D4 0.06904 0.00000 0.00161 -0.00010 0.00152 0.07056 D5 1.45674 0.00003 0.00226 0.00053 0.00307 1.45981 D6 -1.67730 0.00002 0.00237 0.00059 0.00319 -1.67411 D7 -0.00053 0.00000 0.00008 0.00004 0.00011 -0.00042 D8 -3.14072 0.00000 0.00012 -0.00022 -0.00002 -3.14074 D9 -3.13373 0.00000 0.00022 0.00003 0.00016 -3.13358 D10 0.00926 0.00000 0.00027 -0.00023 0.00003 0.00929 D11 -1.61133 0.00000 -0.00098 0.00101 -0.00019 -1.61152 D12 1.53166 -0.00001 -0.00094 0.00075 -0.00031 1.53135 D13 -1.82652 -0.00003 -0.01756 -0.00031 -0.01812 -1.84464 D14 2.09795 0.00000 -0.01985 -0.00018 -0.01998 2.07796 D15 0.28517 -0.00003 -0.01781 0.00011 -0.01795 0.26723 D16 -2.07354 0.00000 -0.02010 0.00024 -0.01981 -2.09335 D17 2.40144 -0.00003 -0.01763 0.00007 -0.01775 2.38369 D18 0.04272 0.00000 -0.01992 0.00020 -0.01961 0.02311 D19 -0.10275 0.00000 -0.00232 0.00007 -0.00222 -0.10496 D20 3.03058 -0.00001 -0.00239 0.00004 -0.00236 3.02822 D21 3.03108 0.00000 -0.00243 0.00001 -0.00234 3.02874 D22 -0.11879 0.00000 -0.00250 -0.00002 -0.00248 -0.12127 D23 -0.00787 0.00000 0.00000 -0.00017 -0.00015 -0.00801 D24 3.13400 0.00000 -0.00020 -0.00013 -0.00030 3.13370 D25 -3.14146 0.00000 0.00011 -0.00011 -0.00002 -3.14148 D26 0.00040 0.00000 -0.00009 -0.00007 -0.00018 0.00023 D27 0.07454 0.00001 0.00143 0.00019 0.00160 0.07613 D28 -3.07498 0.00000 0.00150 0.00015 0.00159 -3.07339 D29 -0.96830 0.00000 0.00948 -0.00097 0.00839 -0.95991 D30 -3.05901 0.00001 0.00149 0.00021 0.00173 -3.05727 D31 0.07467 0.00001 0.00156 0.00017 0.00173 0.07639 D32 2.18134 0.00000 0.00954 -0.00095 0.00853 2.18987 D33 -0.00601 0.00000 -0.00011 -0.00008 -0.00016 -0.00617 D34 -3.14088 0.00000 0.00000 -0.00012 -0.00010 -3.14097 D35 3.12706 0.00000 -0.00018 -0.00010 -0.00031 3.12675 D36 -0.00781 0.00000 -0.00007 -0.00015 -0.00024 -0.00805 D37 -0.00578 0.00000 0.00030 -0.00034 -0.00005 -0.00583 D38 3.13755 0.00000 0.00034 -0.00022 0.00005 3.13760 D39 -3.13905 0.00000 0.00022 -0.00029 -0.00005 -3.13910 D40 0.00428 0.00000 0.00027 -0.00017 0.00006 0.00434 D41 1.49471 0.00001 -0.00246 -0.00081 -0.00300 1.49171 D42 -1.64514 0.00001 -0.00241 -0.00070 -0.00290 -1.64804 D43 0.31362 0.00002 -0.02124 0.00055 -0.02040 0.29323 D44 -1.77339 0.00003 -0.02068 -0.00004 -0.02040 -1.79379 D45 2.49612 0.00002 -0.01688 -0.00028 -0.01716 2.47896 D46 -0.03378 0.00000 -0.00111 0.00022 -0.00086 -0.03464 D47 3.10648 0.00000 -0.00116 0.00047 -0.00074 3.10574 D48 3.10615 0.00000 -0.00116 0.00011 -0.00095 3.10520 D49 -0.03677 0.00000 -0.00120 0.00036 -0.00084 -0.03761 D50 0.44527 0.00000 0.00857 0.00018 0.00936 0.45463 D51 1.82710 0.00000 0.00644 0.00071 0.00737 1.83447 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.037501 0.001800 NO RMS Displacement 0.007638 0.001200 NO Predicted change in Energy=-5.198483D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.400634 -0.433973 -0.139022 2 6 0 0.064930 -0.582170 -0.104886 3 6 0 0.866780 0.655528 0.088626 4 6 0 0.135477 1.934577 0.092615 5 6 0 -1.207893 1.991702 0.015792 6 6 0 -1.999846 0.770923 -0.082877 7 1 0 -1.979938 -1.355123 -0.220406 8 1 0 0.740416 2.838192 0.169081 9 1 0 -1.747455 2.938056 0.022526 10 1 0 -3.083623 0.878296 -0.107466 11 6 0 2.198553 0.638071 0.264245 12 1 0 2.788715 -0.266053 0.284644 13 6 0 0.623754 -1.794679 -0.254124 14 1 0 0.049668 -2.698844 -0.395239 15 16 0 -1.822507 0.524240 -3.784181 16 8 0 -2.108990 1.900913 -3.815267 17 8 0 -2.512721 -0.674126 -3.525400 18 1 0 1.689465 -1.969185 -0.245835 19 1 0 2.790318 1.529938 0.406106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473434 0.000000 3 C 2.525867 1.487382 0.000000 4 C 2.832547 2.525469 1.473359 0.000000 5 C 2.438240 2.873927 2.468792 1.346777 0.000000 6 C 1.346841 2.468733 2.874069 2.438132 1.458501 7 H 1.091207 2.189129 3.498860 3.923657 3.442830 8 H 3.922511 3.497172 2.187798 1.090101 2.129778 9 H 3.393665 3.961434 3.471099 2.134787 1.089384 10 H 2.134361 3.470786 3.961535 3.393872 2.184772 11 C 3.777043 2.485476 1.343415 2.442676 3.673951 12 H 4.214064 2.769597 2.140460 3.452436 4.598110 13 C 2.441908 1.343404 2.485971 3.777034 4.214791 14 H 2.701604 2.136551 3.486203 4.659823 4.873564 15 S 3.792537 4.280628 4.716793 4.566432 4.119586 16 O 4.412283 4.965738 5.064244 4.506696 3.936652 17 O 3.572390 4.284000 5.123494 5.187322 4.620525 18 H 3.452100 2.140745 2.770883 4.215303 4.914443 19 H 4.660279 3.485664 2.136676 2.703737 4.043670 6 7 8 9 10 6 C 0.000000 7 H 2.130583 0.000000 8 H 3.441820 5.013574 0.000000 9 H 2.184325 4.306327 2.494184 0.000000 10 H 1.089361 2.493800 4.305920 2.458629 0.000000 11 C 4.214818 4.654836 2.641164 4.573766 5.300685 12 H 4.913319 4.917438 3.720916 5.559843 5.995635 13 C 3.673542 2.640749 4.653623 5.300749 4.572848 14 H 4.041950 2.440379 5.608419 5.931174 4.764059 15 S 3.713752 4.032032 5.248928 4.508122 3.903077 16 O 3.901221 4.851953 4.987248 3.991870 3.967801 17 O 3.768577 3.416226 6.047187 5.120671 3.797133 18 H 4.598451 3.720515 4.917694 5.997119 5.559645 19 H 4.874513 5.609941 2.443319 4.766688 5.932249 11 12 13 14 15 11 C 0.000000 12 H 1.079883 0.000000 13 C 2.943972 2.704445 0.000000 14 H 4.023386 3.726003 1.080279 0.000000 15 S 5.707157 6.200264 4.880869 5.037682 0.000000 16 O 6.065650 6.744815 5.814381 6.124880 1.406509 17 O 6.187033 6.541268 4.668443 4.523630 1.406927 18 H 2.705020 2.095332 1.079935 1.801016 5.574137 19 H 1.079693 1.800094 4.022808 5.102541 6.312535 16 17 18 19 16 O 0.000000 17 O 2.622565 0.000000 18 H 6.492053 5.485534 0.000000 19 H 6.477718 6.959660 3.725690 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.648855 0.587175 1.373427 2 6 0 -1.583358 0.885814 0.274097 3 6 0 -2.142574 -0.272219 -0.473260 4 6 0 -1.610785 -1.605287 -0.140218 5 6 0 -0.723695 -1.794216 0.855364 6 6 0 -0.244087 -0.667724 1.647966 7 1 0 -0.292692 1.440338 1.953077 8 1 0 -1.979969 -2.437656 -0.739539 9 1 0 -0.334142 -2.781014 1.102828 10 1 0 0.446306 -0.886505 2.461722 11 6 0 -3.097674 -0.140120 -1.408727 12 1 0 -3.536711 0.806217 -1.687724 13 6 0 -1.890589 2.159530 -0.022535 14 1 0 -1.489421 3.006726 0.514425 15 16 0 2.545672 0.219289 -0.637293 16 8 0 2.839318 -1.155144 -0.691812 17 8 0 2.682971 1.274415 0.283197 18 1 0 -2.561651 2.444867 -0.819103 19 1 0 -3.511093 -0.973474 -1.956763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4024391 0.5566422 0.5038249 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 320.0749731107 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003755 -0.000347 0.000740 Ang= -0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139171225589E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000118199 0.000146385 -0.000007099 2 6 -0.000014316 -0.000049702 -0.000015174 3 6 0.000023744 0.000041181 0.000019551 4 6 -0.000055086 0.000027878 -0.000017315 5 6 0.000002115 -0.000105247 0.000014350 6 6 0.000103279 -0.000024070 0.000012285 7 1 -0.000003660 0.000001858 0.000002552 8 1 -0.000009070 0.000000967 -0.000003581 9 1 0.000006458 -0.000011380 -0.000004014 10 1 0.000013779 -0.000005177 -0.000003251 11 6 0.000033642 0.000006577 0.000014577 12 1 0.000003395 -0.000002266 -0.000000310 13 6 0.000008330 -0.000015772 -0.000017467 14 1 0.000000047 -0.000002226 -0.000001717 15 16 0.000021993 -0.000033398 0.000018857 16 8 -0.000017258 0.000026578 -0.000013703 17 8 -0.000002906 -0.000001951 0.000000832 18 1 0.000001720 -0.000001792 0.000000066 19 1 0.000001992 0.000001554 0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146385 RMS 0.000035918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000123061 RMS 0.000020545 Search for a local minimum. Step number 60 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 53 54 55 56 57 58 59 60 DE= -5.54D-07 DEPred=-5.20D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 6.34D-02 DXMaxT set to 6.11D-01 ITU= 0 0 1 0 1 -1 -1 1 1 1 0 0 0 1 1 1 1 0 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 -1 1 1 0 0 0 -1 0 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00004 0.00027 0.00064 0.00121 0.00246 Eigenvalues --- 0.00836 0.01170 0.01523 0.01642 0.01701 Eigenvalues --- 0.01978 0.02072 0.02280 0.02385 0.02546 Eigenvalues --- 0.02822 0.03259 0.04159 0.04433 0.05647 Eigenvalues --- 0.09142 0.10405 0.13492 0.15224 0.15979 Eigenvalues --- 0.16018 0.16047 0.16066 0.16095 0.18399 Eigenvalues --- 0.23135 0.24751 0.25100 0.31290 0.33541 Eigenvalues --- 0.33836 0.34102 0.36365 0.36672 0.37156 Eigenvalues --- 0.37168 0.37233 0.41841 0.42460 0.43475 Eigenvalues --- 0.47066 0.53351 0.58110 0.68261 0.77900 Eigenvalues --- 0.85797 Eigenvalue 1 is 4.09D-05 Eigenvector: D43 D44 D14 D16 D18 1 0.33027 0.32532 0.32288 0.32288 0.31924 D13 D15 D17 D45 D50 1 0.29318 0.29317 0.28953 0.27256 -0.14887 En-DIIS/RFO-DIIS IScMMF= 0 using points: 60 59 58 57 56 RFO step: Lambda=-5.98244819D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.43129 -2.64672 0.80930 0.20150 0.20464 Iteration 1 RMS(Cart)= 0.01100342 RMS(Int)= 0.00012263 Iteration 2 RMS(Cart)= 0.00012773 RMS(Int)= 0.00002412 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78439 0.00004 0.00005 0.00005 0.00009 2.78448 R2 2.54516 -0.00012 -0.00015 -0.00001 -0.00015 2.54502 R3 2.06208 0.00000 0.00002 0.00000 0.00002 2.06210 R4 7.16686 -0.00002 -0.01126 -0.00175 -0.01300 7.15386 R5 2.81075 0.00006 0.00021 -0.00006 0.00014 2.81088 R6 2.53867 0.00002 0.00000 0.00000 0.00000 2.53866 R7 2.78424 0.00000 0.00012 -0.00010 0.00001 2.78426 R8 2.53869 0.00004 -0.00003 0.00003 0.00000 2.53869 R9 2.54504 -0.00005 -0.00010 0.00005 -0.00005 2.54499 R10 2.05999 0.00000 0.00003 -0.00005 -0.00001 2.05998 R11 8.51642 0.00001 -0.00579 0.00105 -0.00474 8.51168 R12 2.75617 -0.00008 -0.00019 0.00004 -0.00013 2.75604 R13 2.05864 -0.00001 0.00001 0.00001 0.00001 2.05865 R14 2.05859 -0.00001 -0.00003 0.00001 -0.00002 2.05858 R15 2.04068 0.00000 -0.00001 0.00000 -0.00001 2.04068 R16 2.04032 0.00000 -0.00003 0.00000 -0.00002 2.04030 R17 2.04143 0.00000 0.00002 0.00001 0.00003 2.04146 R18 2.04078 0.00000 0.00000 0.00000 0.00000 2.04078 R19 2.65792 0.00002 0.00010 0.00003 0.00012 2.65804 R20 2.65871 0.00000 -0.00003 0.00005 0.00001 2.65872 A1 2.13121 0.00000 -0.00007 0.00002 -0.00005 2.13116 A2 2.03183 -0.00001 -0.00002 -0.00006 -0.00008 2.03174 A3 1.72979 -0.00001 -0.00016 0.00050 0.00034 1.73013 A4 2.12012 0.00000 0.00008 0.00004 0.00013 2.12025 A5 1.33311 0.00002 0.00222 -0.00022 0.00204 1.33515 A6 1.65343 -0.00001 -0.00230 -0.00023 -0.00256 1.65087 A7 2.04378 -0.00002 -0.00007 -0.00002 -0.00010 2.04368 A8 2.09666 0.00001 0.00003 0.00005 0.00008 2.09674 A9 2.14272 0.00001 0.00004 -0.00003 0.00002 2.14274 A10 2.04334 -0.00004 -0.00018 -0.00005 -0.00022 2.04312 A11 2.14197 0.00003 -0.00001 0.00006 0.00005 2.14202 A12 2.09784 0.00001 0.00019 -0.00001 0.00017 2.09800 A13 2.13148 0.00000 -0.00010 0.00005 -0.00005 2.13143 A14 2.03125 0.00000 0.00008 -0.00007 0.00002 2.03127 A15 1.81148 0.00001 0.00094 0.00061 0.00161 1.81309 A16 2.12043 0.00001 0.00002 0.00002 0.00003 2.12046 A17 0.99331 0.00001 -0.00837 -0.00138 -0.00977 0.98354 A18 1.92132 -0.00001 0.00682 0.00084 0.00766 1.92899 A19 2.10595 0.00003 0.00012 -0.00003 0.00008 2.10603 A20 2.13002 -0.00001 0.00000 0.00002 0.00003 2.13006 A21 2.04721 -0.00002 -0.00013 0.00001 -0.00011 2.04710 A22 2.10603 0.00002 0.00002 -0.00006 -0.00003 2.10600 A23 2.12923 -0.00001 0.00012 0.00003 0.00015 2.12938 A24 2.04793 -0.00001 -0.00015 0.00003 -0.00012 2.04781 A25 2.15930 0.00000 -0.00005 0.00001 -0.00005 2.15925 A26 2.15290 0.00000 -0.00002 0.00000 -0.00002 2.15288 A27 1.97097 0.00000 0.00007 0.00000 0.00006 1.97103 A28 2.15181 0.00000 -0.00005 0.00000 -0.00005 2.15177 A29 2.15975 0.00000 -0.00003 0.00001 -0.00002 2.15972 A30 1.97162 0.00000 0.00008 -0.00001 0.00007 1.97170 A31 1.86627 -0.00001 -0.01411 -0.00076 -0.01486 1.85141 A32 1.22662 0.00001 0.00584 -0.00027 0.00553 1.23215 A33 2.40065 -0.00002 -0.00057 -0.00011 -0.00057 2.40008 A34 1.45726 0.00000 0.00292 -0.00008 0.00292 1.46018 D1 0.07092 0.00000 0.00199 0.00086 0.00284 0.07377 D2 -3.06300 0.00000 0.00226 0.00097 0.00322 -3.05978 D3 -3.07871 0.00000 0.00179 0.00089 0.00268 -3.07602 D4 0.07056 0.00000 0.00206 0.00100 0.00306 0.07362 D5 1.45981 0.00002 0.00452 0.00090 0.00546 1.46527 D6 -1.67411 0.00002 0.00479 0.00102 0.00584 -1.66827 D7 -0.00042 0.00000 0.00009 -0.00010 -0.00001 -0.00044 D8 -3.14074 0.00000 -0.00021 -0.00005 -0.00025 -3.14099 D9 -3.13358 0.00000 0.00030 -0.00013 0.00015 -3.13342 D10 0.00929 0.00000 0.00001 -0.00008 -0.00008 0.00922 D11 -1.61152 0.00000 -0.00111 -0.00056 -0.00169 -1.61322 D12 1.53135 0.00000 -0.00140 -0.00051 -0.00192 1.52942 D13 -1.84464 -0.00003 -0.02293 -0.00175 -0.02472 -1.86936 D14 2.07796 -0.00001 -0.02578 -0.00177 -0.02751 2.05046 D15 0.26723 -0.00003 -0.02288 -0.00183 -0.02474 0.24248 D16 -2.09335 -0.00001 -0.02572 -0.00185 -0.02754 -2.12089 D17 2.38369 -0.00002 -0.02235 -0.00173 -0.02411 2.35957 D18 0.02311 0.00000 -0.02519 -0.00174 -0.02691 -0.00380 D19 -0.10496 0.00000 -0.00304 -0.00115 -0.00418 -0.10915 D20 3.02822 -0.00001 -0.00315 -0.00110 -0.00426 3.02396 D21 3.02874 0.00000 -0.00331 -0.00127 -0.00457 3.02417 D22 -0.12127 0.00000 -0.00343 -0.00122 -0.00465 -0.12591 D23 -0.00801 0.00000 -0.00026 0.00002 -0.00024 -0.00825 D24 3.13370 0.00000 -0.00045 -0.00007 -0.00051 3.13318 D25 -3.14148 0.00000 0.00003 0.00014 0.00016 -3.14132 D26 0.00023 0.00000 -0.00016 0.00005 -0.00011 0.00011 D27 0.07613 0.00001 0.00222 0.00079 0.00301 0.07914 D28 -3.07339 0.00000 0.00216 0.00061 0.00277 -3.07062 D29 -0.95991 -0.00001 0.01158 0.00207 0.01363 -0.94627 D30 -3.05727 0.00001 0.00234 0.00074 0.00308 -3.05420 D31 0.07639 0.00000 0.00228 0.00056 0.00284 0.07923 D32 2.18987 0.00000 0.01170 0.00202 0.01371 2.20358 D33 -0.00617 0.00000 -0.00026 -0.00003 -0.00028 -0.00645 D34 -3.14097 0.00000 -0.00016 0.00000 -0.00015 -3.14112 D35 3.12675 0.00000 -0.00038 0.00003 -0.00036 3.12639 D36 -0.00805 0.00000 -0.00028 0.00006 -0.00023 -0.00827 D37 -0.00583 -0.00001 -0.00015 -0.00003 -0.00019 -0.00602 D38 3.13760 -0.00001 0.00011 -0.00005 0.00005 3.13766 D39 -3.13910 0.00000 -0.00009 0.00015 0.00006 -3.13903 D40 0.00434 0.00000 0.00018 0.00013 0.00031 0.00464 D41 1.49171 0.00001 -0.00445 -0.00016 -0.00458 1.48713 D42 -1.64804 0.00001 -0.00418 -0.00018 -0.00434 -1.65238 D43 0.29323 0.00002 -0.02669 -0.00233 -0.02898 0.26425 D44 -1.79379 0.00004 -0.02669 -0.00214 -0.02881 -1.82260 D45 2.47896 0.00002 -0.02201 -0.00157 -0.02361 2.45535 D46 -0.03464 0.00000 -0.00109 -0.00034 -0.00142 -0.03605 D47 3.10574 0.00000 -0.00080 -0.00039 -0.00120 3.10454 D48 3.10520 0.00000 -0.00134 -0.00032 -0.00165 3.10355 D49 -0.03761 0.00000 -0.00106 -0.00037 -0.00143 -0.03904 D50 0.45463 0.00000 0.01133 0.00084 0.01229 0.46692 D51 1.83447 0.00000 0.00509 -0.00037 0.00475 1.83922 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.057825 0.001800 NO RMS Displacement 0.010992 0.001200 NO Predicted change in Energy=-4.911514D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.401320 -0.429266 -0.141381 2 6 0 0.064058 -0.579839 -0.107628 3 6 0 0.867718 0.656115 0.090041 4 6 0 0.138674 1.936465 0.092707 5 6 0 -1.204492 1.995860 0.014548 6 6 0 -1.998488 0.776526 -0.084540 7 1 0 -1.982044 -1.349492 -0.223233 8 1 0 0.745099 2.839044 0.169563 9 1 0 -1.742465 2.943132 0.020249 10 1 0 -3.082060 0.885879 -0.109059 11 6 0 2.198808 0.635878 0.270477 12 1 0 2.787047 -0.269460 0.292361 13 6 0 0.621133 -1.792605 -0.261251 14 1 0 0.045689 -2.695424 -0.405544 15 16 0 -1.823847 0.520243 -3.781591 16 8 0 -2.139589 1.890877 -3.792542 17 8 0 -2.487849 -0.695501 -3.535555 18 1 0 1.686605 -1.968604 -0.253926 19 1 0 2.791792 1.526455 0.415236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473481 0.000000 3 C 2.525895 1.487456 0.000000 4 C 2.832501 2.525368 1.473365 0.000000 5 C 2.438091 2.873738 2.468739 1.346749 0.000000 6 C 1.346764 2.468675 2.874041 2.438101 1.458431 7 H 1.091218 2.189124 3.498821 3.923618 3.442746 8 H 3.922454 3.497057 2.187815 1.090095 2.129764 9 H 3.393460 3.961212 3.471076 2.134786 1.089390 10 H 2.134371 3.470792 3.961462 3.393755 2.184627 11 C 3.776914 2.485576 1.343416 2.442801 3.673895 12 H 4.213798 2.769656 2.140432 3.452513 4.597961 13 C 2.442003 1.343404 2.486049 3.776773 4.214432 14 H 2.701683 2.136537 3.486281 4.659538 4.873149 15 S 3.785661 4.274619 4.717258 4.568081 4.119674 16 O 4.388516 4.953694 5.063890 4.504190 3.921653 17 O 3.573772 4.275078 5.121684 5.195205 4.636125 18 H 3.452175 2.140731 2.770928 4.214950 4.914010 19 H 4.660135 3.485741 2.136657 2.703917 4.043659 6 7 8 9 10 6 C 0.000000 7 H 2.130601 0.000000 8 H 3.441775 5.013524 0.000000 9 H 2.184195 4.306193 2.494213 0.000000 10 H 1.089352 2.493984 4.305767 2.458358 0.000000 11 C 4.214631 4.654564 2.641476 4.573802 5.300388 12 H 4.912992 4.916964 3.721214 5.559790 5.995195 13 C 3.673428 2.640895 4.653293 5.300286 4.572863 14 H 4.041799 2.440589 5.608053 5.930608 4.764080 15 S 3.710036 4.022791 5.252422 4.508991 3.899267 16 O 3.874399 4.823357 4.991865 3.975213 3.932724 17 O 3.783629 3.413945 6.055812 5.141885 3.820305 18 H 4.598298 3.720649 4.917241 5.996569 5.559607 19 H 4.874315 5.609654 2.443808 4.766809 5.931893 11 12 13 14 15 11 C 0.000000 12 H 1.079880 0.000000 13 C 2.944371 2.705114 0.000000 14 H 4.023742 3.726582 1.080296 0.000000 15 S 5.710901 6.203311 4.870317 5.023283 0.000000 16 O 6.074935 6.754645 5.801693 6.105846 1.406574 17 O 6.182492 6.531384 4.646555 4.496163 1.406935 18 H 2.705675 2.096781 1.079936 1.801072 5.564356 19 H 1.079682 1.800120 4.023127 5.102845 6.319015 16 17 18 19 16 O 0.000000 17 O 2.622341 0.000000 18 H 6.485149 5.460398 0.000000 19 H 6.492821 6.958480 3.726212 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.640773 0.566581 1.378641 2 6 0 -1.576270 0.883981 0.285367 3 6 0 -2.145407 -0.261856 -0.473361 4 6 0 -1.617675 -1.601391 -0.160391 5 6 0 -0.728099 -1.807270 0.829560 6 6 0 -0.241401 -0.693641 1.635771 7 1 0 -0.279252 1.410484 1.968461 8 1 0 -1.992171 -2.424089 -0.769675 9 1 0 -0.341456 -2.798809 1.062216 10 1 0 0.449878 -0.926475 2.444851 11 6 0 -3.105536 -0.113465 -1.401208 12 1 0 -3.542033 0.838335 -1.665193 13 6 0 -1.875326 2.163012 0.003626 14 1 0 -1.466787 3.001380 0.548854 15 16 0 2.544293 0.219974 -0.637902 16 8 0 2.834929 -1.155780 -0.673685 17 8 0 2.679859 1.285772 0.270482 18 1 0 -2.546259 2.461800 -0.788104 19 1 0 -3.525993 -0.937841 -1.957385 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4042836 0.5581410 0.5037091 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 320.1541943722 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.005124 -0.000555 0.001047 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) = -0.139176560385E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053393 0.000041863 -0.000007133 2 6 -0.000000534 -0.000030199 -0.000008709 3 6 0.000003216 0.000005969 -0.000000330 4 6 -0.000003988 0.000027372 -0.000009691 5 6 0.000001879 -0.000037924 0.000014857 6 6 0.000037876 -0.000000042 0.000001705 7 1 0.000003586 -0.000000427 0.000006278 8 1 -0.000008501 -0.000003289 -0.000001186 9 1 0.000003107 -0.000001373 -0.000000871 10 1 0.000003172 -0.000003388 0.000000975 11 6 0.000001765 -0.000000383 0.000012684 12 1 0.000003948 0.000000800 0.000000301 13 6 0.000002074 0.000015498 -0.000011308 14 1 0.000001749 -0.000004195 -0.000003686 15 16 0.000010941 0.000004693 0.000018209 16 8 -0.000005048 0.000011592 -0.000019998 17 8 -0.000004474 -0.000022564 0.000005145 18 1 -0.000001149 -0.000004410 0.000000049 19 1 0.000003774 0.000000408 0.000002709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053393 RMS 0.000014532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000032771 RMS 0.000007885 Search for a local minimum. Step number 61 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 53 54 55 56 57 58 59 60 61 DE= -5.33D-07 DEPred=-4.91D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 8.78D-02 DXMaxT set to 6.11D-01 ITU= 0 0 0 1 0 1 -1 -1 1 1 1 0 0 0 1 1 1 1 0 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 -1 1 1 0 0 0 -1 0 1 0 -1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00004 0.00028 0.00063 0.00121 0.00231 Eigenvalues --- 0.00839 0.01139 0.01362 0.01635 0.01670 Eigenvalues --- 0.01974 0.02092 0.02244 0.02377 0.02549 Eigenvalues --- 0.02926 0.03276 0.04158 0.04433 0.05544 Eigenvalues --- 0.09170 0.10436 0.13470 0.15196 0.15967 Eigenvalues --- 0.16004 0.16044 0.16068 0.16112 0.18377 Eigenvalues --- 0.23230 0.24694 0.25072 0.30895 0.33573 Eigenvalues --- 0.33843 0.34112 0.36288 0.36557 0.37156 Eigenvalues --- 0.37170 0.37232 0.41900 0.42311 0.43578 Eigenvalues --- 0.47068 0.53460 0.58424 0.68278 0.77908 Eigenvalues --- 0.84223 Eigenvalue 1 is 4.19D-05 Eigenvector: D43 D44 D14 D16 D18 1 0.32985 0.32740 0.32126 0.32080 0.31644 D13 D15 D17 D45 A31 1 0.28991 0.28945 0.28508 0.27127 0.15078 En-DIIS/RFO-DIIS IScMMF= 0 using points: 61 60 59 58 57 RFO step: Lambda=-1.55417563D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.09711 -1.51384 1.21878 -0.75277 -0.04928 Iteration 1 RMS(Cart)= 0.01004946 RMS(Int)= 0.00010376 Iteration 2 RMS(Cart)= 0.00009892 RMS(Int)= 0.00004622 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78448 0.00001 0.00004 0.00000 0.00008 2.78455 R2 2.54502 -0.00003 -0.00007 0.00003 -0.00009 2.54492 R3 2.06210 0.00000 0.00001 -0.00001 0.00000 2.06211 R4 7.15386 -0.00002 -0.01132 0.00006 -0.01128 7.14258 R5 2.81088 0.00002 0.00003 0.00000 0.00008 2.81097 R6 2.53866 0.00000 0.00000 -0.00003 -0.00003 2.53864 R7 2.78426 0.00001 -0.00003 0.00002 0.00001 2.78427 R8 2.53869 0.00001 0.00001 -0.00004 -0.00002 2.53866 R9 2.54499 -0.00002 -0.00001 0.00000 -0.00004 2.54495 R10 2.05998 -0.00001 -0.00001 0.00000 -0.00001 2.05997 R11 8.51168 0.00001 -0.00489 0.00248 -0.00239 8.50929 R12 2.75604 -0.00002 -0.00001 0.00003 -0.00006 2.75597 R13 2.05865 0.00000 0.00001 0.00000 0.00001 2.05866 R14 2.05858 0.00000 -0.00002 0.00000 -0.00001 2.05856 R15 2.04068 0.00000 0.00000 -0.00001 -0.00001 2.04067 R16 2.04030 0.00000 -0.00001 0.00000 -0.00002 2.04029 R17 2.04146 0.00000 0.00003 0.00000 0.00003 2.04150 R18 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04078 R19 2.65804 0.00001 0.00007 0.00000 0.00010 2.65814 R20 2.65872 0.00002 0.00002 -0.00002 0.00000 2.65872 A1 2.13116 0.00000 -0.00004 -0.00003 -0.00008 2.13108 A2 2.03174 0.00000 -0.00010 -0.00001 -0.00009 2.03166 A3 1.73013 -0.00001 -0.00015 -0.00002 -0.00019 1.72994 A4 2.12025 0.00001 0.00014 0.00004 0.00016 2.12041 A5 1.33515 0.00001 0.00195 0.00043 0.00230 1.33745 A6 1.65087 0.00000 -0.00187 -0.00051 -0.00231 1.64856 A7 2.04368 -0.00001 -0.00007 -0.00002 -0.00010 2.04358 A8 2.09674 0.00001 0.00006 0.00002 0.00008 2.09682 A9 2.14274 0.00000 0.00001 0.00000 0.00001 2.14275 A10 2.04312 0.00000 -0.00015 -0.00001 -0.00019 2.04293 A11 2.14202 0.00001 0.00003 -0.00001 0.00003 2.14206 A12 2.09800 0.00000 0.00012 0.00003 0.00016 2.09817 A13 2.13143 -0.00001 -0.00002 -0.00002 -0.00007 2.13135 A14 2.03127 0.00000 0.00002 0.00001 0.00005 2.03132 A15 1.81309 -0.00001 0.00105 -0.00004 0.00093 1.81401 A16 2.12046 0.00000 0.00001 0.00002 0.00002 2.12048 A17 0.98354 0.00001 -0.00769 -0.00071 -0.00837 0.97517 A18 1.92899 0.00000 0.00623 0.00075 0.00699 1.93598 A19 2.10603 0.00001 0.00001 -0.00001 0.00005 2.10608 A20 2.13006 -0.00001 0.00006 0.00000 0.00004 2.13010 A21 2.04710 0.00000 -0.00007 0.00000 -0.00009 2.04700 A22 2.10600 0.00001 -0.00004 0.00001 -0.00003 2.10597 A23 2.12938 -0.00001 0.00014 0.00001 0.00014 2.12952 A24 2.04781 0.00000 -0.00010 -0.00001 -0.00011 2.04770 A25 2.15925 0.00000 -0.00004 0.00000 -0.00004 2.15922 A26 2.15288 0.00000 -0.00002 0.00001 -0.00001 2.15286 A27 1.97103 0.00000 0.00006 -0.00001 0.00005 1.97109 A28 2.15177 0.00000 -0.00004 0.00000 -0.00004 2.15172 A29 2.15972 0.00000 -0.00002 0.00001 -0.00001 2.15971 A30 1.97170 -0.00001 0.00006 -0.00001 0.00005 1.97175 A31 1.85141 0.00000 -0.01214 -0.00098 -0.01316 1.83826 A32 1.23215 -0.00001 0.00530 -0.00042 0.00500 1.23715 A33 2.40008 0.00000 -0.00037 0.00000 -0.00035 2.39974 A34 1.46018 -0.00001 0.00236 0.00015 0.00232 1.46250 D1 0.07377 0.00000 0.00241 0.00072 0.00314 0.07690 D2 -3.05978 0.00000 0.00271 0.00082 0.00355 -3.05622 D3 -3.07602 0.00000 0.00237 0.00062 0.00297 -3.07306 D4 0.07362 0.00000 0.00267 0.00072 0.00338 0.07700 D5 1.46527 0.00001 0.00462 0.00122 0.00574 1.47101 D6 -1.66827 0.00001 0.00492 0.00132 0.00615 -1.66212 D7 -0.00044 0.00000 -0.00002 -0.00006 -0.00007 -0.00051 D8 -3.14099 0.00000 -0.00016 -0.00007 -0.00025 -3.14124 D9 -3.13342 0.00000 0.00003 0.00005 0.00011 -3.13331 D10 0.00922 0.00000 -0.00012 0.00005 -0.00007 0.00915 D11 -1.61322 0.00000 -0.00105 -0.00031 -0.00128 -1.61450 D12 1.52942 0.00000 -0.00119 -0.00032 -0.00146 1.52796 D13 -1.86936 -0.00001 -0.02025 -0.00167 -0.02184 -1.89120 D14 2.05046 -0.00001 -0.02267 -0.00185 -0.02450 2.02596 D15 0.24248 -0.00001 -0.02018 -0.00168 -0.02179 0.22070 D16 -2.12089 -0.00001 -0.02260 -0.00186 -0.02444 -2.14533 D17 2.35957 0.00000 -0.01970 -0.00154 -0.02121 2.33837 D18 -0.00380 0.00000 -0.02212 -0.00173 -0.02386 -0.02766 D19 -0.10915 -0.00001 -0.00352 -0.00099 -0.00452 -0.11367 D20 3.02396 -0.00001 -0.00359 -0.00117 -0.00475 3.01921 D21 3.02417 -0.00001 -0.00383 -0.00109 -0.00495 3.01922 D22 -0.12591 -0.00001 -0.00390 -0.00127 -0.00518 -0.13109 D23 -0.00825 0.00000 -0.00015 -0.00012 -0.00028 -0.00853 D24 3.13318 0.00000 -0.00039 -0.00015 -0.00055 3.13263 D25 -3.14132 0.00000 0.00017 -0.00001 0.00016 -3.14115 D26 0.00011 0.00000 -0.00007 -0.00005 -0.00011 0.00000 D27 0.07914 0.00001 0.00249 0.00067 0.00317 0.08230 D28 -3.07062 0.00000 0.00233 0.00060 0.00295 -3.06767 D29 -0.94627 0.00000 0.01098 0.00152 0.01253 -0.93374 D30 -3.05420 0.00001 0.00256 0.00084 0.00339 -3.05081 D31 0.07923 0.00000 0.00240 0.00077 0.00317 0.08241 D32 2.20358 0.00000 0.01104 0.00170 0.01276 2.21633 D33 -0.00645 0.00000 -0.00020 -0.00003 -0.00024 -0.00670 D34 -3.14112 0.00000 -0.00009 0.00001 -0.00009 -3.14121 D35 3.12639 0.00000 -0.00028 -0.00021 -0.00048 3.12591 D36 -0.00827 0.00000 -0.00016 -0.00017 -0.00032 -0.00860 D37 -0.00602 0.00000 -0.00011 0.00000 -0.00011 -0.00612 D38 3.13766 0.00000 0.00004 -0.00001 0.00005 3.13771 D39 -3.13903 0.00000 0.00006 0.00007 0.00012 -3.13891 D40 0.00464 0.00000 0.00021 0.00006 0.00028 0.00492 D41 1.48713 0.00000 -0.00387 -0.00052 -0.00449 1.48264 D42 -1.65238 0.00000 -0.00372 -0.00053 -0.00433 -1.65671 D43 0.26425 0.00001 -0.02356 -0.00193 -0.02559 0.23866 D44 -1.82260 0.00002 -0.02359 -0.00200 -0.02572 -1.84832 D45 2.45535 0.00001 -0.01936 -0.00152 -0.02090 2.43445 D46 -0.03605 0.00000 -0.00122 -0.00032 -0.00156 -0.03761 D47 3.10454 0.00000 -0.00108 -0.00032 -0.00138 3.10316 D48 3.10355 0.00000 -0.00136 -0.00031 -0.00171 3.10185 D49 -0.03904 0.00000 -0.00122 -0.00031 -0.00154 -0.04057 D50 0.46692 0.00000 0.01010 0.00064 0.01056 0.47748 D51 1.83922 0.00000 0.00513 -0.00101 0.00404 1.84326 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.050739 0.001800 NO RMS Displacement 0.010039 0.001200 NO Predicted change in Energy=-2.010317D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.402020 -0.424840 -0.143114 2 6 0 0.063200 -0.577541 -0.110337 3 6 0 0.868514 0.656731 0.091400 4 6 0 0.141623 1.938313 0.092826 5 6 0 -1.201370 1.999827 0.013657 6 6 0 -1.997297 0.781794 -0.085458 7 1 0 -1.984038 -1.344239 -0.225103 8 1 0 0.749449 2.839930 0.169827 9 1 0 -1.737856 2.947951 0.018384 10 1 0 -3.080688 0.892973 -0.109473 11 6 0 2.198883 0.633826 0.276678 12 1 0 2.785267 -0.272668 0.300096 13 6 0 0.618677 -1.790398 -0.268820 14 1 0 0.041987 -2.691938 -0.416233 15 16 0 -1.825010 0.515685 -3.779398 16 8 0 -2.166439 1.880230 -3.773151 17 8 0 -2.465352 -0.714813 -3.544244 18 1 0 1.683939 -1.967703 -0.262939 19 1 0 2.792998 1.523162 0.424333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473521 0.000000 3 C 2.525890 1.487500 0.000000 4 C 2.832490 2.525262 1.473372 0.000000 5 C 2.438001 2.873558 2.468677 1.346730 0.000000 6 C 1.346716 2.468615 2.873985 2.438094 1.458399 7 H 1.091220 2.189105 3.498729 3.923603 3.442724 8 H 3.922432 3.496932 2.187849 1.090089 2.129755 9 H 3.393315 3.960993 3.471049 2.134795 1.089394 10 H 2.134405 3.470799 3.961358 3.393663 2.184519 11 C 3.776705 2.485625 1.343404 2.442909 3.673806 12 H 4.213428 2.769667 2.140393 3.452572 4.597777 13 C 2.442083 1.343389 2.486085 3.776461 4.214044 14 H 2.701756 2.136515 3.486319 4.659216 4.872720 15 S 3.779692 4.268781 4.717843 4.570081 4.120543 16 O 4.367477 4.942483 5.063857 4.502922 3.909678 17 O 3.575254 4.266631 5.119932 5.202277 4.650332 18 H 3.452235 2.140708 2.770943 4.214530 4.913532 19 H 4.659924 3.485774 2.136629 2.704077 4.043617 6 7 8 9 10 6 C 0.000000 7 H 2.130655 0.000000 8 H 3.441759 5.013501 0.000000 9 H 2.184108 4.306134 2.494251 0.000000 10 H 1.089345 2.494219 4.305647 2.458146 0.000000 11 C 4.214375 4.654176 2.641811 4.573816 5.300012 12 H 4.912582 4.916337 3.721530 5.559711 5.994655 13 C 3.673297 2.641040 4.652896 5.299781 4.572873 14 H 4.041646 2.440820 5.607631 5.930015 4.764114 15 S 3.707518 4.014676 5.256076 4.510728 3.897104 16 O 3.851526 4.797824 4.997050 3.962253 3.902956 17 O 3.797645 3.412410 6.063454 5.161144 3.842039 18 H 4.598122 3.720778 4.916694 5.995954 5.559557 19 H 4.874058 5.609263 2.444328 4.766912 5.931464 11 12 13 14 15 11 C 0.000000 12 H 1.079874 0.000000 13 C 2.944738 2.705787 0.000000 14 H 4.024056 3.727141 1.080313 0.000000 15 S 5.714668 6.206322 4.859402 5.008533 0.000000 16 O 6.083640 6.763558 5.788844 6.086934 1.406625 17 O 6.178459 6.522534 4.625638 4.469925 1.406933 18 H 2.706346 2.098351 1.079932 1.801116 5.553866 19 H 1.079673 1.800139 4.023408 5.103105 6.325533 16 17 18 19 16 O 0.000000 17 O 2.622212 0.000000 18 H 6.477159 5.436296 0.000000 19 H 6.507103 6.957614 3.726727 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633650 0.547464 1.383396 2 6 0 -1.569310 0.882357 0.295439 3 6 0 -2.148036 -0.251929 -0.473410 4 6 0 -1.624569 -1.597330 -0.178954 5 6 0 -0.733088 -1.819046 0.805822 6 6 0 -0.239853 -0.717594 1.624633 7 1 0 -0.267238 1.382595 1.982611 8 1 0 -2.004001 -2.410852 -0.797425 9 1 0 -0.349493 -2.814869 1.024844 10 1 0 0.451700 -0.963568 2.429571 11 6 0 -3.112863 -0.088365 -1.393784 12 1 0 -3.546736 0.868386 -1.643799 13 6 0 -1.859727 2.166181 0.026833 14 1 0 -1.444052 2.996208 0.579414 15 16 0 2.543204 0.220479 -0.638175 16 8 0 2.830987 -1.156246 -0.658297 17 8 0 2.677163 1.295092 0.260002 18 1 0 -2.529889 2.477499 -0.760706 19 1 0 -3.540180 -0.904252 -1.957188 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4058366 0.5594675 0.5036080 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 320.2230546495 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004766 -0.000479 0.001068 Ang= -0.56 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) = -0.139179021474E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007520 -0.000022160 -0.000005772 2 6 -0.000001615 -0.000010007 -0.000006598 3 6 -0.000019848 -0.000013676 -0.000007591 4 6 0.000029425 0.000029266 -0.000011403 5 6 -0.000001400 0.000002848 0.000017051 6 6 -0.000000938 0.000013858 -0.000005466 7 1 0.000006706 -0.000000540 0.000009352 8 1 -0.000006985 -0.000008987 0.000001278 9 1 0.000000152 0.000005128 0.000002503 10 1 -0.000004139 -0.000002634 0.000002076 11 6 -0.000010426 -0.000003526 0.000013124 12 1 0.000006293 0.000001612 -0.000000333 13 6 0.000002342 0.000026438 -0.000008049 14 1 0.000003287 -0.000006135 -0.000005053 15 16 0.000004631 0.000039592 0.000017962 16 8 0.000003732 -0.000005876 -0.000025504 17 8 -0.000007740 -0.000037797 0.000008690 18 1 -0.000001892 -0.000007106 -0.000000077 19 1 0.000005935 -0.000000299 0.000003811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039592 RMS 0.000012926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000038032 RMS 0.000007797 Search for a local minimum. Step number 62 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 53 55 56 57 58 59 60 61 62 DE= -2.46D-07 DEPred=-2.01D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 7.83D-02 DXMaxT set to 6.11D-01 ITU= 0 0 0 0 1 0 1 -1 -1 1 1 1 0 0 0 1 1 1 1 0 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 -1 1 1 0 0 0 -1 0 1 0 -1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00004 0.00028 0.00062 0.00121 0.00220 Eigenvalues --- 0.00839 0.01022 0.01230 0.01632 0.01665 Eigenvalues --- 0.01974 0.02112 0.02219 0.02373 0.02544 Eigenvalues --- 0.02961 0.03250 0.04158 0.04433 0.05439 Eigenvalues --- 0.09073 0.10410 0.13511 0.15307 0.15955 Eigenvalues --- 0.16000 0.16040 0.16072 0.16152 0.18465 Eigenvalues --- 0.23182 0.24742 0.25044 0.31420 0.33602 Eigenvalues --- 0.33848 0.34134 0.36395 0.36885 0.37156 Eigenvalues --- 0.37171 0.37244 0.42109 0.42258 0.43651 Eigenvalues --- 0.47125 0.53599 0.58111 0.68594 0.77845 Eigenvalues --- 0.83787 Eigenvalue 1 is 4.50D-05 Eigenvector: D43 D44 D14 D16 D18 1 0.32902 0.32758 0.31744 0.31725 0.31215 D13 D15 D17 D45 D32 1 0.28598 0.28580 0.28069 0.26826 -0.15536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 62 61 60 59 58 RFO step: Lambda=-1.87892071D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.96491 -2.05071 1.68519 -1.04127 0.44189 Iteration 1 RMS(Cart)= 0.00286344 RMS(Int)= 0.00002411 Iteration 2 RMS(Cart)= 0.00000307 RMS(Int)= 0.00002400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78455 -0.00001 -0.00002 -0.00001 -0.00005 2.78450 R2 2.54492 0.00002 0.00006 0.00000 0.00009 2.54502 R3 2.06211 0.00000 -0.00001 0.00001 0.00000 2.06211 R4 7.14258 -0.00001 -0.00197 -0.00036 -0.00232 7.14026 R5 2.81097 -0.00001 -0.00005 -0.00004 -0.00012 2.81085 R6 2.53864 -0.00001 -0.00003 0.00003 0.00000 2.53863 R7 2.78427 0.00001 0.00000 -0.00005 -0.00006 2.78421 R8 2.53866 0.00000 -0.00004 0.00004 -0.00001 2.53866 R9 2.54495 0.00000 0.00001 0.00001 0.00003 2.54498 R10 2.05997 -0.00001 0.00002 -0.00001 0.00001 2.05998 R11 8.50929 0.00001 -0.00050 0.00307 0.00257 8.51186 R12 2.75597 0.00001 0.00009 0.00003 0.00016 2.75613 R13 2.05866 0.00000 -0.00001 0.00000 -0.00001 2.05864 R14 2.05856 0.00000 0.00000 0.00001 0.00001 2.05857 R15 2.04067 0.00000 -0.00001 0.00001 0.00000 2.04066 R16 2.04029 0.00000 0.00000 0.00000 -0.00001 2.04028 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.04078 0.00000 -0.00001 0.00000 0.00000 2.04077 R19 2.65814 -0.00001 0.00001 -0.00004 -0.00004 2.65809 R20 2.65872 0.00004 -0.00003 0.00004 0.00001 2.65873 A1 2.13108 -0.00001 -0.00002 0.00001 -0.00001 2.13107 A2 2.03166 0.00000 0.00000 -0.00008 -0.00010 2.03156 A3 1.72994 -0.00001 -0.00073 0.00042 -0.00030 1.72964 A4 2.12041 0.00001 0.00003 0.00008 0.00011 2.12053 A5 1.33745 0.00001 0.00082 0.00035 0.00121 1.33867 A6 1.64856 0.00001 -0.00016 -0.00072 -0.00091 1.64764 A7 2.04358 0.00000 -0.00002 -0.00005 -0.00007 2.04351 A8 2.09682 0.00001 0.00000 0.00007 0.00007 2.09688 A9 2.14275 -0.00001 0.00001 -0.00002 0.00000 2.14275 A10 2.04293 0.00001 -0.00001 -0.00005 -0.00005 2.04288 A11 2.14206 -0.00001 -0.00002 0.00002 -0.00001 2.14204 A12 2.09817 -0.00001 0.00003 0.00004 0.00006 2.09822 A13 2.13135 -0.00001 0.00000 0.00002 0.00003 2.13139 A14 2.03132 0.00001 0.00000 -0.00002 -0.00004 2.03128 A15 1.81401 -0.00001 -0.00037 0.00014 -0.00019 1.81383 A16 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 A17 0.97517 0.00001 -0.00057 -0.00073 -0.00131 0.97386 A18 1.93598 0.00000 0.00090 0.00066 0.00155 1.93753 A19 2.10608 0.00000 -0.00004 -0.00005 -0.00012 2.10596 A20 2.13010 0.00000 0.00004 0.00001 0.00006 2.13016 A21 2.04700 0.00000 0.00000 0.00004 0.00006 2.04706 A22 2.10597 0.00000 -0.00001 -0.00003 -0.00004 2.10593 A23 2.12952 0.00000 0.00005 -0.00002 0.00003 2.12955 A24 2.04770 0.00000 -0.00004 0.00004 0.00001 2.04771 A25 2.15922 0.00000 -0.00001 -0.00002 -0.00004 2.15918 A26 2.15286 0.00000 0.00000 -0.00001 -0.00001 2.15285 A27 1.97109 -0.00001 0.00001 0.00004 0.00005 1.97113 A28 2.15172 0.00000 -0.00001 0.00000 -0.00001 2.15171 A29 2.15971 0.00001 0.00000 -0.00002 -0.00002 2.15969 A30 1.97175 -0.00001 0.00001 0.00002 0.00003 1.97178 A31 1.83826 0.00002 -0.00159 -0.00073 -0.00231 1.83595 A32 1.23715 -0.00001 0.00136 0.00015 0.00145 1.23860 A33 2.39974 0.00001 -0.00003 -0.00008 -0.00011 2.39962 A34 1.46250 -0.00001 0.00005 0.00048 0.00063 1.46313 D1 0.07690 0.00001 0.00071 0.00113 0.00183 0.07873 D2 -3.05622 0.00001 0.00077 0.00128 0.00204 -3.05419 D3 -3.07306 0.00000 0.00066 0.00118 0.00185 -3.07120 D4 0.07700 0.00001 0.00073 0.00133 0.00206 0.07906 D5 1.47101 0.00001 0.00123 0.00180 0.00308 1.47409 D6 -1.66212 0.00001 0.00130 0.00194 0.00329 -1.65883 D7 -0.00051 0.00000 -0.00001 -0.00011 -0.00012 -0.00063 D8 -3.14124 0.00000 -0.00002 -0.00023 -0.00024 -3.14148 D9 -3.13331 0.00000 0.00004 -0.00016 -0.00014 -3.13345 D10 0.00915 0.00000 0.00002 -0.00029 -0.00027 0.00888 D11 -1.61450 0.00001 0.00036 -0.00083 -0.00051 -1.61501 D12 1.52796 0.00001 0.00034 -0.00095 -0.00064 1.52732 D13 -1.89120 0.00000 -0.00295 -0.00031 -0.00330 -1.89450 D14 2.02596 0.00000 -0.00334 -0.00039 -0.00374 2.02222 D15 0.22070 0.00000 -0.00281 -0.00036 -0.00321 0.21749 D16 -2.14533 -0.00001 -0.00320 -0.00044 -0.00364 -2.14898 D17 2.33837 0.00001 -0.00279 -0.00013 -0.00295 2.33542 D18 -0.02766 0.00000 -0.00318 -0.00022 -0.00338 -0.03104 D19 -0.11367 -0.00001 -0.00101 -0.00165 -0.00265 -0.11631 D20 3.01921 -0.00001 -0.00120 -0.00163 -0.00284 3.01637 D21 3.01922 -0.00001 -0.00107 -0.00180 -0.00286 3.01636 D22 -0.13109 -0.00001 -0.00127 -0.00178 -0.00305 -0.13414 D23 -0.00853 0.00000 -0.00011 -0.00015 -0.00026 -0.00879 D24 3.13263 0.00000 -0.00015 -0.00020 -0.00035 3.13228 D25 -3.14115 0.00000 -0.00004 0.00000 -0.00005 -3.14120 D26 0.00000 0.00000 -0.00008 -0.00004 -0.00013 -0.00013 D27 0.08230 0.00001 0.00067 0.00128 0.00195 0.08425 D28 -3.06767 0.00000 0.00067 0.00115 0.00181 -3.06586 D29 -0.93374 0.00000 0.00156 0.00207 0.00361 -0.93013 D30 -3.05081 0.00001 0.00086 0.00127 0.00213 -3.04867 D31 0.08241 0.00000 0.00086 0.00113 0.00199 0.08440 D32 2.21633 0.00000 0.00175 0.00206 0.00380 2.22013 D33 -0.00670 0.00000 -0.00004 -0.00009 -0.00012 -0.00682 D34 -3.14121 0.00000 0.00000 -0.00009 -0.00008 -3.14129 D35 3.12591 0.00000 -0.00024 -0.00007 -0.00032 3.12560 D36 -0.00860 0.00000 -0.00020 -0.00007 -0.00028 -0.00888 D37 -0.00612 0.00000 0.00003 -0.00027 -0.00024 -0.00637 D38 3.13771 0.00000 0.00000 -0.00028 -0.00030 3.13741 D39 -3.13891 0.00000 0.00003 -0.00013 -0.00009 -3.13901 D40 0.00492 0.00000 0.00000 -0.00014 -0.00015 0.00477 D41 1.48264 -0.00001 -0.00088 -0.00060 -0.00143 1.48121 D42 -1.65671 -0.00001 -0.00091 -0.00061 -0.00148 -1.65819 D43 0.23866 0.00000 -0.00315 -0.00086 -0.00397 0.23470 D44 -1.84832 0.00001 -0.00346 -0.00087 -0.00426 -1.85258 D45 2.43445 0.00000 -0.00282 -0.00042 -0.00323 2.43122 D46 -0.03761 0.00000 -0.00039 -0.00036 -0.00073 -0.03834 D47 3.10316 0.00000 -0.00037 -0.00024 -0.00062 3.10254 D48 3.10185 0.00000 -0.00036 -0.00034 -0.00068 3.10116 D49 -0.04057 0.00000 -0.00034 -0.00022 -0.00056 -0.04114 D50 0.47748 0.00000 0.00132 -0.00011 0.00131 0.47879 D51 1.84326 0.00000 0.00163 -0.00066 0.00101 1.84427 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.009827 0.001800 NO RMS Displacement 0.002863 0.001200 NO Predicted change in Energy=-7.899014D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.401980 -0.423485 -0.143224 2 6 0 0.063186 -0.576644 -0.111419 3 6 0 0.868817 0.657033 0.092222 4 6 0 0.142608 1.938967 0.092915 5 6 0 -1.200363 2.001183 0.013657 6 6 0 -1.996844 0.783386 -0.085130 7 1 0 -1.984250 -1.342758 -0.224840 8 1 0 0.750927 2.840288 0.169586 9 1 0 -1.736396 2.949557 0.018113 10 1 0 -3.080208 0.894966 -0.108647 11 6 0 2.198816 0.633263 0.280007 12 1 0 2.784558 -0.273620 0.304347 13 6 0 0.618346 -1.789283 -0.272640 14 1 0 0.041391 -2.690431 -0.421418 15 16 0 -1.826262 0.512411 -3.779274 16 8 0 -2.171298 1.876014 -3.771075 17 8 0 -2.463352 -0.720013 -3.545346 18 1 0 1.683583 -1.966751 -0.267898 19 1 0 2.793190 1.522200 0.428993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473492 0.000000 3 C 2.525762 1.487438 0.000000 4 C 2.832437 2.525145 1.473341 0.000000 5 C 2.438089 2.873568 2.468688 1.346746 0.000000 6 C 1.346765 2.468622 2.873923 2.438099 1.458482 7 H 1.091220 2.189015 3.498526 3.923546 3.442862 8 H 3.922382 3.496767 2.187804 1.090096 2.129776 9 H 3.393417 3.960980 3.471065 2.134841 1.089387 10 H 2.134469 3.470816 3.961282 3.393686 2.184602 11 C 3.776450 2.485559 1.343401 2.442920 3.673768 12 H 4.213061 2.769577 2.140369 3.452556 4.597698 13 C 2.442104 1.343387 2.486025 3.776216 4.213941 14 H 2.701806 2.136509 3.486255 4.658982 4.872626 15 S 3.778462 4.267225 4.719411 4.572237 4.122440 16 O 4.363582 4.939790 5.064906 4.504280 3.909293 17 O 3.576153 4.265653 5.121670 5.205588 4.654734 18 H 3.452233 2.140694 2.770879 4.214193 4.913341 19 H 4.659675 3.485701 2.136619 2.704113 4.043562 6 7 8 9 10 6 C 0.000000 7 H 2.130766 0.000000 8 H 3.441798 5.013446 0.000000 9 H 2.184214 4.306324 2.494325 0.000000 10 H 1.089348 2.494400 4.305727 2.458300 0.000000 11 C 4.214193 4.653769 2.641881 4.573806 5.299776 12 H 4.912307 4.915753 3.721591 5.559661 5.994300 13 C 3.673283 2.641056 4.652534 5.299618 4.572897 14 H 4.041646 2.440920 5.607280 5.929855 4.764166 15 S 3.707994 4.012557 5.258746 4.513081 3.897721 16 O 3.848435 4.792834 4.999803 3.962269 3.898968 17 O 3.801438 3.412200 6.066964 5.166474 3.847021 18 H 4.598065 3.720783 4.916184 5.995677 5.559540 19 H 4.873868 5.608869 2.444480 4.766898 5.931212 11 12 13 14 15 11 C 0.000000 12 H 1.079872 0.000000 13 C 2.944831 2.706035 0.000000 14 H 4.024105 3.727288 1.080315 0.000000 15 S 5.717833 6.209144 4.854934 5.002152 0.000000 16 O 6.087166 6.766868 5.784078 6.080182 1.406602 17 O 6.180654 6.523800 4.620692 4.462646 1.406938 18 H 2.706609 2.099119 1.079930 1.801132 5.549326 19 H 1.079670 1.800162 4.023451 5.103122 6.329970 16 17 18 19 16 O 0.000000 17 O 2.622138 0.000000 18 H 6.472959 5.430754 0.000000 19 H 6.512441 6.960899 3.726884 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631911 0.542488 1.384410 2 6 0 -1.566930 0.882430 0.297507 3 6 0 -2.149595 -0.248557 -0.473103 4 6 0 -1.627855 -1.595691 -0.183705 5 6 0 -0.736031 -1.822158 0.799702 6 6 0 -0.240510 -0.724090 1.621817 7 1 0 -0.263982 1.375177 1.986090 8 1 0 -2.008974 -2.406509 -0.804697 9 1 0 -0.353897 -2.819306 1.015187 10 1 0 0.450758 -0.973822 2.425846 11 6 0 -3.116514 -0.080624 -1.390487 12 1 0 -3.549409 0.877610 -1.636480 13 6 0 -1.853162 2.167667 0.031188 14 1 0 -1.434616 2.995354 0.585115 15 16 0 2.543563 0.220460 -0.637826 16 8 0 2.829833 -1.156559 -0.657748 17 8 0 2.678569 1.294922 0.260384 18 1 0 -2.522412 2.482545 -0.755707 19 1 0 -3.546656 -0.894109 -1.955204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4064123 0.5595377 0.5034015 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 320.2242138540 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001363 -0.000132 0.000522 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139181182810E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054155 0.000026571 0.000007091 2 6 -0.000004390 -0.000038532 -0.000008535 3 6 0.000007374 0.000000398 -0.000009589 4 6 0.000005629 0.000067308 -0.000011599 5 6 -0.000004523 -0.000059972 0.000016330 6 6 0.000046885 0.000001727 -0.000011207 7 1 -0.000002845 0.000009050 0.000003497 8 1 -0.000011397 -0.000009169 0.000004915 9 1 -0.000000179 -0.000001503 -0.000002439 10 1 0.000004920 -0.000001559 0.000006310 11 6 -0.000008773 -0.000002669 0.000011238 12 1 0.000009145 0.000002865 0.000000462 13 6 0.000001641 0.000025907 -0.000008565 14 1 0.000003910 -0.000007191 -0.000006392 15 16 0.000005976 0.000012414 0.000019199 16 8 -0.000000627 0.000025207 -0.000027170 17 8 -0.000004387 -0.000040853 0.000009925 18 1 -0.000002305 -0.000009119 0.000000725 19 1 0.000008101 -0.000000880 0.000005805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067308 RMS 0.000019557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000039422 RMS 0.000010696 Search for a local minimum. Step number 63 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 53 55 56 57 58 59 60 61 62 63 DE= -2.16D-07 DEPred=-7.90D-08 R= 2.74D+00 Trust test= 2.74D+00 RLast= 1.61D-02 DXMaxT set to 6.11D-01 ITU= 0 0 0 0 0 1 0 1 -1 -1 1 1 1 0 0 0 1 1 1 1 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 -1 1 1 0 0 0 -1 0 1 0 -1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00004 0.00023 0.00067 0.00118 0.00157 Eigenvalues --- 0.00424 0.00845 0.01152 0.01637 0.01668 Eigenvalues --- 0.01972 0.02037 0.02203 0.02366 0.02531 Eigenvalues --- 0.02846 0.03229 0.04158 0.04435 0.05322 Eigenvalues --- 0.09036 0.10425 0.13533 0.15286 0.15915 Eigenvalues --- 0.15999 0.16028 0.16075 0.16136 0.18895 Eigenvalues --- 0.23053 0.24927 0.25003 0.32682 0.33624 Eigenvalues --- 0.33832 0.34166 0.36436 0.37155 0.37167 Eigenvalues --- 0.37220 0.40546 0.42247 0.42681 0.44089 Eigenvalues --- 0.47466 0.54252 0.57894 0.70252 0.77973 Eigenvalues --- 0.92373 Eigenvalue 1 is 3.57D-05 Eigenvector: D44 D43 D16 D14 D18 1 0.31955 0.31946 0.30617 0.30604 0.29841 D15 D13 D17 D45 D32 1 0.27523 0.27509 0.26746 0.25749 -0.18054 En-DIIS/RFO-DIIS IScMMF= 0 using points: 63 62 61 60 59 RFO step: Lambda=-4.79544628D-08. DidBck=F Rises=F RFO-DIIS coefs: 4.35234 -0.84218 -3.70892 -0.20101 1.39977 Iteration 1 RMS(Cart)= 0.01546995 RMS(Int)= 0.00018090 Iteration 2 RMS(Cart)= 0.00008277 RMS(Int)= 0.00017389 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78450 0.00001 -0.00008 -0.00002 -0.00021 2.78428 R2 2.54502 -0.00004 0.00024 0.00000 0.00044 2.54546 R3 2.06211 -0.00001 -0.00003 0.00000 -0.00003 2.06208 R4 7.14026 -0.00002 -0.00539 0.00040 -0.00492 7.13534 R5 2.81085 0.00003 -0.00034 0.00006 -0.00050 2.81035 R6 2.53863 -0.00001 -0.00008 -0.00004 -0.00011 2.53852 R7 2.78421 0.00002 -0.00017 0.00007 -0.00020 2.78401 R8 2.53866 0.00001 -0.00004 -0.00007 -0.00011 2.53855 R9 2.54498 -0.00001 0.00009 -0.00003 0.00015 2.54513 R10 2.05998 -0.00001 -0.00003 0.00003 0.00000 2.05998 R11 8.51186 0.00001 0.01871 0.00837 0.02701 8.53887 R12 2.75613 -0.00003 0.00045 -0.00007 0.00068 2.75681 R13 2.05864 0.00000 -0.00002 -0.00002 -0.00004 2.05860 R14 2.05857 -0.00001 0.00003 0.00001 0.00004 2.05861 R15 2.04066 0.00000 -0.00002 0.00000 -0.00003 2.04064 R16 2.04028 0.00000 -0.00001 -0.00001 -0.00002 2.04026 R17 2.04150 0.00000 0.00003 0.00000 0.00003 2.04153 R18 2.04077 0.00000 -0.00003 -0.00001 -0.00004 2.04073 R19 2.65809 0.00002 -0.00015 0.00008 -0.00016 2.65793 R20 2.65873 0.00004 0.00003 -0.00001 0.00003 2.65875 A1 2.13107 -0.00001 -0.00016 -0.00004 -0.00020 2.13087 A2 2.03156 0.00000 -0.00045 0.00008 -0.00046 2.03110 A3 1.72964 -0.00001 -0.00100 -0.00020 -0.00109 1.72855 A4 2.12053 0.00000 0.00062 -0.00005 0.00066 2.12119 A5 1.33867 0.00001 0.00501 0.00098 0.00627 1.34493 A6 1.64764 0.00000 -0.00416 -0.00112 -0.00557 1.64208 A7 2.04351 -0.00001 -0.00031 -0.00013 -0.00044 2.04308 A8 2.09688 0.00001 0.00037 0.00010 0.00046 2.09735 A9 2.14275 0.00000 -0.00006 0.00003 -0.00004 2.14271 A10 2.04288 0.00000 -0.00024 -0.00010 -0.00028 2.04261 A11 2.14204 0.00000 -0.00001 -0.00002 -0.00007 2.14197 A12 2.09822 0.00000 0.00025 0.00012 0.00033 2.09856 A13 2.13139 -0.00002 -0.00004 -0.00006 -0.00003 2.13135 A14 2.03128 0.00001 0.00003 -0.00004 -0.00009 2.03119 A15 1.81383 -0.00001 -0.00151 0.00001 -0.00119 1.81264 A16 2.12048 0.00001 0.00001 0.00010 0.00012 2.12060 A17 0.97386 0.00001 -0.00502 -0.00059 -0.00566 0.96819 A18 1.93753 0.00000 0.00670 0.00072 0.00732 1.94485 A19 2.10596 0.00002 -0.00030 -0.00002 -0.00050 2.10547 A20 2.13016 -0.00001 0.00013 0.00004 0.00026 2.13042 A21 2.04706 -0.00001 0.00017 -0.00003 0.00024 2.04730 A22 2.10593 0.00002 -0.00012 0.00002 -0.00014 2.10579 A23 2.12955 -0.00001 0.00006 0.00002 0.00010 2.12965 A24 2.04771 -0.00001 0.00006 -0.00004 0.00004 2.04775 A25 2.15918 0.00001 -0.00010 -0.00002 -0.00012 2.15906 A26 2.15285 0.00000 -0.00004 0.00002 -0.00002 2.15283 A27 1.97113 -0.00001 0.00014 0.00000 0.00014 1.97127 A28 2.15171 0.00000 -0.00003 0.00000 -0.00003 2.15168 A29 2.15969 0.00001 -0.00002 0.00001 -0.00001 2.15968 A30 1.97178 -0.00001 0.00006 -0.00001 0.00005 1.97182 A31 1.83595 0.00001 -0.00880 0.00023 -0.00836 1.82759 A32 1.23860 -0.00001 0.00257 0.00019 0.00235 1.24095 A33 2.39962 0.00000 0.00024 -0.00011 -0.00007 2.39955 A34 1.46313 -0.00001 0.00194 -0.00075 0.00194 1.46506 D1 0.07873 0.00001 0.00858 0.00234 0.01089 0.08962 D2 -3.05419 0.00001 0.00970 0.00262 0.01223 -3.04196 D3 -3.07120 0.00000 0.00848 0.00201 0.01057 -3.06064 D4 0.07906 0.00000 0.00960 0.00229 0.01191 0.09097 D5 1.47409 0.00001 0.01387 0.00338 0.01762 1.49171 D6 -1.65883 0.00001 0.01499 0.00365 0.01896 -1.63988 D7 -0.00063 0.00000 -0.00071 -0.00018 -0.00091 -0.00154 D8 -3.14148 0.00000 -0.00113 -0.00030 -0.00131 3.14039 D9 -3.13345 0.00000 -0.00060 0.00016 -0.00057 -3.13402 D10 0.00888 0.00000 -0.00102 0.00004 -0.00097 0.00791 D11 -1.61501 0.00000 -0.00264 -0.00055 -0.00352 -1.61853 D12 1.52732 0.00001 -0.00305 -0.00067 -0.00392 1.52341 D13 -1.89450 -0.00001 -0.01091 -0.00131 -0.01250 -1.90700 D14 2.02222 -0.00001 -0.01307 -0.00115 -0.01432 2.00790 D15 0.21749 -0.00001 -0.01067 -0.00127 -0.01223 0.20526 D16 -2.14898 -0.00001 -0.01283 -0.00111 -0.01405 -2.16303 D17 2.33542 -0.00001 -0.00936 -0.00112 -0.01063 2.32479 D18 -0.03104 -0.00001 -0.01152 -0.00096 -0.01245 -0.04349 D19 -0.11631 -0.00001 -0.01210 -0.00340 -0.01545 -0.13177 D20 3.01637 -0.00001 -0.01303 -0.00377 -0.01682 2.99956 D21 3.01636 -0.00001 -0.01325 -0.00369 -0.01682 2.99953 D22 -0.13414 -0.00001 -0.01418 -0.00406 -0.01819 -0.15233 D23 -0.00879 0.00000 -0.00109 -0.00039 -0.00145 -0.01024 D24 3.13228 0.00000 -0.00152 -0.00045 -0.00193 3.13035 D25 -3.14120 0.00000 0.00009 -0.00009 -0.00003 -3.14123 D26 -0.00013 0.00000 -0.00033 -0.00015 -0.00051 -0.00064 D27 0.08425 0.00001 0.00864 0.00256 0.01117 0.09542 D28 -3.06586 0.00000 0.00792 0.00234 0.01020 -3.05567 D29 -0.93013 0.00000 0.01548 0.00324 0.01857 -0.91155 D30 -3.04867 0.00001 0.00955 0.00292 0.01250 -3.03618 D31 0.08440 0.00000 0.00883 0.00270 0.01153 0.09592 D32 2.22013 0.00000 0.01638 0.00360 0.01990 2.24004 D33 -0.00682 0.00000 -0.00045 -0.00011 -0.00052 -0.00734 D34 -3.14129 0.00001 -0.00018 -0.00004 -0.00018 -3.14147 D35 3.12560 0.00000 -0.00141 -0.00049 -0.00193 3.12366 D36 -0.00888 0.00000 -0.00113 -0.00042 -0.00159 -0.01047 D37 -0.00637 0.00000 -0.00078 -0.00040 -0.00119 -0.00756 D38 3.13741 0.00000 -0.00100 -0.00040 -0.00150 3.13591 D39 -3.13901 0.00000 -0.00003 -0.00018 -0.00017 -3.13918 D40 0.00477 0.00000 -0.00024 -0.00017 -0.00048 0.00429 D41 1.48121 0.00001 -0.00637 -0.00074 -0.00673 1.47449 D42 -1.65819 0.00001 -0.00658 -0.00074 -0.00703 -1.66522 D43 0.23470 0.00001 -0.01425 -0.00118 -0.01512 0.21958 D44 -1.85258 0.00003 -0.01575 -0.00116 -0.01644 -1.86901 D45 2.43122 0.00002 -0.01097 -0.00081 -0.01172 2.41950 D46 -0.03834 0.00000 -0.00347 -0.00087 -0.00429 -0.04264 D47 3.10254 0.00000 -0.00307 -0.00076 -0.00391 3.09863 D48 3.10116 0.00000 -0.00326 -0.00088 -0.00400 3.09716 D49 -0.04114 0.00000 -0.00286 -0.00076 -0.00362 -0.04475 D50 0.47879 0.00000 0.00305 0.00006 0.00374 0.48253 D51 1.84427 0.00000 -0.00248 0.00058 -0.00163 1.84264 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.056097 0.001800 NO RMS Displacement 0.015478 0.001200 NO Predicted change in Energy=-3.919038D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.401148 -0.416744 -0.143333 2 6 0 0.063795 -0.572003 -0.117186 3 6 0 0.870827 0.658584 0.097374 4 6 0 0.148149 1.942385 0.093570 5 6 0 -1.194696 2.007939 0.013527 6 6 0 -1.993894 0.791323 -0.083118 7 1 0 -1.984616 -1.335423 -0.222849 8 1 0 0.758894 2.842208 0.168508 9 1 0 -1.728508 2.957546 0.016014 10 1 0 -3.077137 0.904867 -0.103644 11 6 0 2.198489 0.630219 0.300061 12 1 0 2.780809 -0.278681 0.330023 13 6 0 0.617597 -1.782979 -0.294304 14 1 0 0.039511 -2.682058 -0.451103 15 16 0 -1.836274 0.493958 -3.781793 16 8 0 -2.194581 1.854010 -3.769241 17 8 0 -2.459493 -0.744900 -3.544425 18 1 0 1.682731 -1.960982 -0.296091 19 1 0 2.794013 1.517015 0.456940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473379 0.000000 3 C 2.525102 1.487172 0.000000 4 C 2.832302 2.524615 1.473236 0.000000 5 C 2.438507 2.873497 2.468639 1.346825 0.000000 6 C 1.346997 2.468584 2.873470 2.438137 1.458839 7 H 1.091205 2.188599 3.497451 3.923370 3.443532 8 H 3.922218 3.495944 2.187649 1.090095 2.129915 9 H 3.393875 3.960784 3.471079 2.135043 1.089364 10 H 2.134754 3.470848 3.960743 3.393790 2.184967 11 C 3.774932 2.485226 1.343344 2.443012 3.673407 12 H 4.210925 2.769151 2.140239 3.452527 4.597113 13 C 2.442278 1.343328 2.485712 3.774806 4.213101 14 H 2.702196 2.136450 3.485943 4.657675 4.871880 15 S 3.775859 4.263319 4.733227 4.588498 4.136208 16 O 4.351215 4.931868 5.077055 4.518573 3.915712 17 O 3.577039 4.259442 5.130643 5.220757 4.672992 18 H 3.452290 2.140612 2.770581 4.212249 4.912003 19 H 4.658231 3.485355 2.136547 2.704361 4.043194 6 7 8 9 10 6 C 0.000000 7 H 2.131352 0.000000 8 H 3.441989 5.013244 0.000000 9 H 2.184669 4.307230 2.494740 0.000000 10 H 1.089371 2.495338 4.306099 2.458985 0.000000 11 C 4.212940 4.651403 2.642468 4.573668 5.298173 12 H 4.910539 4.912398 3.722121 5.559290 5.992027 13 C 3.673080 2.641387 4.650432 5.298404 4.572956 14 H 4.041599 2.441846 5.605261 5.928677 4.764478 15 S 3.713956 4.004338 5.277694 4.528159 3.903508 16 O 3.841495 4.774251 5.020500 3.970286 3.887979 17 O 3.815417 3.406918 6.083685 5.188369 3.865513 18 H 4.597620 3.721037 4.913243 5.993819 5.559358 19 H 4.872612 5.606586 2.445617 4.766837 5.929534 11 12 13 14 15 11 C 0.000000 12 H 1.079858 0.000000 13 C 2.945507 2.707800 0.000000 14 H 4.024502 3.728417 1.080330 0.000000 15 S 5.741029 6.230687 4.834098 4.969823 0.000000 16 O 6.111952 6.790203 5.762918 6.047902 1.406515 17 O 6.194176 6.533718 4.594494 4.423374 1.406952 18 H 2.708454 2.104265 1.079906 1.801153 5.528132 19 H 1.079660 1.800224 4.023818 5.103336 6.360272 16 17 18 19 16 O 0.000000 17 O 2.622032 0.000000 18 H 6.453719 5.402642 0.000000 19 H 6.546774 6.980437 3.728064 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624694 0.519674 1.387891 2 6 0 -1.555839 0.883302 0.305490 3 6 0 -2.159506 -0.232268 -0.470893 4 6 0 -1.646210 -1.587429 -0.205394 5 6 0 -0.752486 -1.836054 0.771019 6 6 0 -0.245614 -0.754009 1.607961 7 1 0 -0.249144 1.340876 2.000524 8 1 0 -2.035924 -2.385427 -0.837556 9 1 0 -0.377433 -2.839283 0.969969 10 1 0 0.443788 -1.021451 2.407916 11 6 0 -3.138382 -0.044012 -1.371411 12 1 0 -3.566771 0.921014 -1.597909 13 6 0 -1.819189 2.174954 0.047014 14 1 0 -1.385223 2.991720 0.605299 15 16 0 2.549148 0.220405 -0.635541 16 8 0 2.828912 -1.157798 -0.659489 17 8 0 2.683937 1.290420 0.268015 18 1 0 -2.483157 2.506396 -0.737517 19 1 0 -3.583777 -0.846258 -1.940348 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4100789 0.5589570 0.5017166 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 320.1847670279 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006361 -0.000547 0.002654 Ang= -0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139190143261E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000252103 0.000265562 0.000051838 2 6 -0.000031882 -0.000111623 -0.000023511 3 6 0.000097139 0.000072032 -0.000000457 4 6 -0.000116024 0.000205555 -0.000011439 5 6 -0.000006375 -0.000314453 0.000008334 6 6 0.000245664 -0.000087726 -0.000027926 7 1 -0.000056381 0.000054056 -0.000021643 8 1 -0.000025624 -0.000003586 0.000016008 9 1 0.000001021 -0.000035088 -0.000020813 10 1 0.000050485 0.000000746 0.000019626 11 6 0.000039983 0.000001759 0.000010699 12 1 0.000020071 0.000004268 0.000001593 13 6 0.000012098 -0.000024514 -0.000017470 14 1 0.000002926 -0.000010580 -0.000007917 15 16 0.000012322 -0.000077886 0.000031856 16 8 -0.000018357 0.000112224 -0.000032485 17 8 0.000007694 -0.000036473 0.000010463 18 1 0.000000865 -0.000013341 0.000003382 19 1 0.000016478 -0.000000931 0.000009861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314453 RMS 0.000086636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000314148 RMS 0.000053725 Search for a local minimum. Step number 64 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 53 56 57 58 59 60 61 62 63 64 DE= -8.96D-07 DEPred=-3.92D-07 R= 2.29D+00 Trust test= 2.29D+00 RLast= 8.01D-02 DXMaxT set to 6.11D-01 ITU= 0 0 0 0 0 0 1 0 1 -1 -1 1 1 1 0 0 0 1 1 1 ITU= 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 -1 1 1 0 0 0 -1 0 1 0 -1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00002 0.00019 0.00070 0.00112 0.00139 Eigenvalues --- 0.00358 0.00842 0.01176 0.01639 0.01671 Eigenvalues --- 0.01971 0.02047 0.02202 0.02366 0.02528 Eigenvalues --- 0.02941 0.03250 0.04159 0.04435 0.05314 Eigenvalues --- 0.09011 0.10455 0.13596 0.15487 0.15891 Eigenvalues --- 0.15999 0.16027 0.16076 0.16185 0.19220 Eigenvalues --- 0.22993 0.24993 0.25054 0.32676 0.33639 Eigenvalues --- 0.33826 0.34163 0.36441 0.37154 0.37167 Eigenvalues --- 0.37220 0.40594 0.42378 0.43386 0.44262 Eigenvalues --- 0.47793 0.54599 0.57682 0.70379 0.77978 Eigenvalues --- 0.98964 Eigenvalue 1 is 2.36D-05 Eigenvector: D44 D43 D16 D14 D18 1 0.31100 0.30921 0.29601 0.29589 0.28740 D15 D13 D17 D45 D32 1 0.26619 0.26608 0.25758 0.24759 -0.19387 En-DIIS/RFO-DIIS IScMMF= 0 using points: 64 63 62 61 60 RFO step: Lambda=-3.43259030D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.98564 -9.10123 6.82633 2.42085 -2.13160 Iteration 1 RMS(Cart)= 0.02987005 RMS(Int)= 0.00059859 Iteration 2 RMS(Cart)= 0.00051630 RMS(Int)= 0.00036782 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00036782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78428 0.00010 0.00012 0.00004 0.00040 2.78468 R2 2.54546 -0.00031 -0.00007 -0.00006 -0.00056 2.54490 R3 2.06208 -0.00001 -0.00002 0.00000 -0.00003 2.06205 R4 7.13534 -0.00003 -0.01767 -0.00327 -0.02107 7.11427 R5 2.81035 0.00016 0.00012 0.00003 0.00059 2.81094 R6 2.53852 0.00005 -0.00020 0.00005 -0.00015 2.53837 R7 2.78401 0.00007 0.00004 0.00005 0.00028 2.78429 R8 2.53855 0.00008 -0.00016 0.00002 -0.00015 2.53840 R9 2.54513 -0.00009 -0.00002 -0.00004 -0.00018 2.54495 R10 2.05998 -0.00002 -0.00012 0.00000 -0.00012 2.05986 R11 8.53887 0.00001 0.02598 0.00582 0.03189 8.57076 R12 2.75681 -0.00018 -0.00004 0.00003 -0.00054 2.75627 R13 2.05860 -0.00003 0.00003 -0.00002 0.00000 2.05860 R14 2.05861 -0.00005 0.00001 -0.00002 -0.00001 2.05860 R15 2.04064 0.00001 -0.00004 0.00000 -0.00004 2.04060 R16 2.04026 0.00001 -0.00004 0.00001 -0.00003 2.04023 R17 2.04153 0.00001 0.00009 0.00002 0.00012 2.04164 R18 2.04073 0.00000 -0.00005 0.00000 -0.00006 2.04067 R19 2.65793 0.00008 0.00022 -0.00013 0.00030 2.65823 R20 2.65875 0.00003 0.00001 0.00005 0.00006 2.65882 A1 2.13087 -0.00001 -0.00038 -0.00010 -0.00057 2.13030 A2 2.03110 0.00003 -0.00037 0.00024 0.00004 2.03114 A3 1.72855 -0.00001 0.00075 -0.00119 -0.00054 1.72800 A4 2.12119 -0.00002 0.00075 -0.00014 0.00051 2.12170 A5 1.34493 0.00003 0.00750 0.00092 0.00777 1.35270 A6 1.64208 -0.00004 -0.00935 -0.00001 -0.00882 1.63325 A7 2.04308 -0.00003 -0.00058 -0.00011 -0.00081 2.04226 A8 2.09735 0.00000 0.00058 0.00011 0.00075 2.09810 A9 2.14271 0.00003 -0.00001 0.00000 0.00004 2.14275 A10 2.04261 -0.00007 -0.00062 -0.00013 -0.00102 2.04158 A11 2.14197 0.00005 0.00004 -0.00003 0.00014 2.14212 A12 2.09856 0.00002 0.00057 0.00016 0.00086 2.09942 A13 2.13135 -0.00006 -0.00040 -0.00011 -0.00079 2.13056 A14 2.03119 0.00001 0.00011 0.00007 0.00038 2.03157 A15 1.81264 0.00002 0.00213 0.00010 0.00151 1.81415 A16 2.12060 0.00005 0.00028 0.00003 0.00040 2.12100 A17 0.96819 0.00000 -0.02034 -0.00057 -0.02064 0.94755 A18 1.94485 -0.00002 0.01783 0.00043 0.01835 1.96320 A19 2.10547 0.00009 0.00001 0.00002 0.00042 2.10589 A20 2.13042 -0.00003 0.00013 0.00000 -0.00007 2.13035 A21 2.04730 -0.00006 -0.00014 -0.00001 -0.00035 2.04695 A22 2.10579 0.00008 -0.00005 0.00001 -0.00002 2.10577 A23 2.12965 -0.00003 0.00026 0.00000 0.00025 2.12990 A24 2.04775 -0.00005 -0.00021 -0.00001 -0.00023 2.04752 A25 2.15906 0.00002 -0.00007 -0.00001 -0.00008 2.15899 A26 2.15283 0.00001 0.00000 0.00002 0.00002 2.15285 A27 1.97127 -0.00002 0.00007 -0.00002 0.00005 1.97132 A28 2.15168 0.00000 -0.00008 0.00000 -0.00008 2.15160 A29 2.15968 0.00001 0.00005 0.00001 0.00006 2.15974 A30 1.97182 -0.00001 0.00003 -0.00001 0.00002 1.97185 A31 1.82759 -0.00003 -0.02804 0.00123 -0.02699 1.80060 A32 1.24095 0.00000 0.00467 0.00014 0.00572 1.24667 A33 2.39955 -0.00003 -0.00047 0.00010 -0.00024 2.39931 A34 1.46506 0.00001 0.00491 -0.00231 0.00112 1.46618 D1 0.08962 0.00001 0.01376 0.00285 0.01668 0.10631 D2 -3.04196 0.00000 0.01563 0.00312 0.01893 -3.02303 D3 -3.06064 0.00000 0.01267 0.00261 0.01516 -3.04548 D4 0.09097 -0.00001 0.01454 0.00289 0.01740 0.10837 D5 1.49171 0.00004 0.02305 0.00320 0.02550 1.51721 D6 -1.63988 0.00004 0.02492 0.00347 0.02775 -1.61213 D7 -0.00154 -0.00001 -0.00097 -0.00038 -0.00130 -0.00284 D8 3.14039 0.00001 -0.00134 -0.00045 -0.00201 3.13838 D9 -3.13402 0.00000 0.00018 -0.00014 0.00031 -3.13371 D10 0.00791 0.00002 -0.00019 -0.00021 -0.00040 0.00751 D11 -1.61853 -0.00002 -0.00658 0.00046 -0.00555 -1.62408 D12 1.52341 0.00000 -0.00694 0.00039 -0.00626 1.51715 D13 -1.90700 -0.00005 -0.04770 -0.00322 -0.05028 -1.95728 D14 2.00790 -0.00002 -0.05341 -0.00306 -0.05630 1.95160 D15 0.20526 -0.00006 -0.04789 -0.00308 -0.05038 0.15488 D16 -2.16303 -0.00003 -0.05361 -0.00292 -0.05641 -2.21943 D17 2.32479 -0.00007 -0.04540 -0.00327 -0.04835 2.27645 D18 -0.04349 -0.00004 -0.05111 -0.00311 -0.05437 -0.09786 D19 -0.13177 0.00000 -0.01947 -0.00392 -0.02353 -0.15530 D20 2.99956 -0.00001 -0.02092 -0.00421 -0.02514 2.97442 D21 2.99953 0.00001 -0.02139 -0.00420 -0.02584 2.97370 D22 -0.15233 -0.00001 -0.02283 -0.00450 -0.02744 -0.17977 D23 -0.01024 0.00001 -0.00142 -0.00041 -0.00189 -0.01212 D24 3.13035 0.00001 -0.00229 -0.00051 -0.00286 3.12750 D25 -3.14123 0.00000 0.00056 -0.00012 0.00050 -3.14073 D26 -0.00064 0.00000 -0.00031 -0.00022 -0.00047 -0.00111 D27 0.09542 0.00000 0.01379 0.00283 0.01670 0.11212 D28 -3.05567 -0.00001 0.01243 0.00277 0.01534 -3.04033 D29 -0.91155 -0.00001 0.03660 0.00343 0.04021 -0.87135 D30 -3.03618 0.00001 0.01520 0.00311 0.01827 -3.01791 D31 0.09592 0.00000 0.01384 0.00305 0.01691 0.11283 D32 2.24004 0.00000 0.03801 0.00371 0.04177 2.28181 D33 -0.00734 0.00001 -0.00071 -0.00006 -0.00083 -0.00817 D34 -3.14147 0.00001 -0.00007 -0.00009 -0.00022 3.14149 D35 3.12366 0.00000 -0.00220 -0.00036 -0.00250 3.12117 D36 -0.01047 0.00000 -0.00156 -0.00039 -0.00189 -0.01235 D37 -0.00756 -0.00001 -0.00101 -0.00036 -0.00133 -0.00889 D38 3.13591 -0.00001 -0.00075 -0.00057 -0.00113 3.13479 D39 -3.13918 0.00000 0.00043 -0.00030 0.00010 -3.13908 D40 0.00429 0.00000 0.00068 -0.00051 0.00031 0.00460 D41 1.47449 0.00006 -0.01166 -0.00054 -0.01299 1.46150 D42 -1.66522 0.00005 -0.01141 -0.00074 -0.01278 -1.67801 D43 0.21958 0.00005 -0.05615 -0.00240 -0.05921 0.16037 D44 -1.86901 0.00014 -0.05629 -0.00227 -0.05962 -1.92863 D45 2.41950 0.00007 -0.04455 -0.00199 -0.04661 2.37289 D46 -0.04264 0.00001 -0.00588 -0.00095 -0.00696 -0.04960 D47 3.09863 -0.00001 -0.00553 -0.00088 -0.00629 3.09235 D48 3.09716 0.00001 -0.00612 -0.00075 -0.00716 3.09000 D49 -0.04475 0.00000 -0.00577 -0.00068 -0.00648 -0.05124 D50 0.48253 0.00000 0.02125 0.00124 0.02087 0.50340 D51 1.84264 -0.00002 -0.00146 0.00275 0.00067 1.84332 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.136771 0.001800 NO RMS Displacement 0.029779 0.001200 NO Predicted change in Energy=-6.389934D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.401281 -0.403515 -0.146258 2 6 0 0.063376 -0.564376 -0.127028 3 6 0 0.874604 0.660669 0.104900 4 6 0 0.158776 1.948422 0.093032 5 6 0 -1.183491 2.019702 0.009838 6 6 0 -1.988303 0.806907 -0.083878 7 1 0 -1.988627 -1.319861 -0.223944 8 1 0 0.773725 2.845467 0.165948 9 1 0 -1.712945 2.971747 0.007347 10 1 0 -3.071048 0.925571 -0.101079 11 6 0 2.198139 0.623345 0.331224 12 1 0 2.773823 -0.289409 0.370177 13 6 0 0.613280 -1.773374 -0.327643 14 1 0 0.032118 -2.668143 -0.497592 15 16 0 -1.850384 0.472220 -3.780046 16 8 0 -2.266957 1.815102 -3.736897 17 8 0 -2.414685 -0.796266 -3.551759 18 1 0 1.677914 -1.953869 -0.338036 19 1 0 2.796436 1.505942 0.500625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473589 0.000000 3 C 2.524919 1.487487 0.000000 4 C 2.832427 2.524219 1.473383 0.000000 5 C 2.437986 2.872432 2.468149 1.346730 0.000000 6 C 1.346702 2.468129 2.872848 2.438093 1.458553 7 H 1.091192 2.188804 3.496959 3.923453 3.443192 8 H 3.922245 3.495348 2.187978 1.090032 2.130012 9 H 3.393100 3.959487 3.470736 2.134918 1.089366 10 H 2.134628 3.470624 3.959895 3.393474 2.184559 11 C 3.773361 2.485536 1.343265 2.443679 3.672672 12 H 4.208470 2.769358 2.140106 3.452994 4.595886 13 C 2.442922 1.343249 2.485950 3.772970 4.210665 14 H 2.703074 2.136383 3.486226 4.655916 4.869403 15 S 3.764707 4.252240 4.749092 4.606151 4.147610 16 O 4.308637 4.911570 5.095245 4.535451 3.905609 17 O 3.574728 4.233597 5.129643 5.238369 4.704305 18 H 3.452798 2.140549 2.770795 4.209688 4.908963 19 H 4.656749 3.485654 2.136475 2.705397 4.042850 6 7 8 9 10 6 C 0.000000 7 H 2.131375 0.000000 8 H 3.441938 5.013238 0.000000 9 H 2.184188 4.306669 2.494921 0.000000 10 H 1.089365 2.495736 4.305762 2.458259 0.000000 11 C 4.210974 4.649007 2.644636 4.573453 5.295523 12 H 4.907740 4.908741 3.724185 5.558586 5.988387 13 C 3.672261 2.643170 4.647910 5.295254 4.572736 14 H 4.040944 2.444618 5.602693 5.925249 4.764625 15 S 3.713851 3.984536 5.299917 4.539920 3.902608 16 O 3.799823 4.716598 5.053672 3.957793 3.828447 17 O 3.844237 3.395590 6.103239 5.230449 3.911871 18 H 4.596479 3.722701 4.909703 5.989901 5.558774 19 H 4.870731 5.604194 2.449019 4.767224 5.926740 11 12 13 14 15 11 C 0.000000 12 H 1.079838 0.000000 13 C 2.947905 2.712389 0.000000 14 H 4.026472 3.732070 1.080391 0.000000 15 S 5.771995 6.260010 4.799106 4.917337 0.000000 16 O 6.156865 6.834215 5.726774 5.989853 1.406672 17 O 6.194433 6.523734 4.529706 4.338054 1.406985 18 H 2.713038 2.114949 1.079876 1.801192 5.493835 19 H 1.079646 1.800226 4.025682 5.104986 6.402005 16 17 18 19 16 O 0.000000 17 O 2.622087 0.000000 18 H 6.428017 5.330800 0.000000 19 H 6.609851 6.991264 3.731587 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.607498 0.471268 1.394934 2 6 0 -1.535832 0.880351 0.326144 3 6 0 -2.173505 -0.204673 -0.466770 4 6 0 -1.671830 -1.573162 -0.251318 5 6 0 -0.772547 -1.862278 0.708569 6 6 0 -0.246766 -0.813622 1.575315 7 1 0 -0.217689 1.268515 2.029873 8 1 0 -2.075728 -2.346017 -0.905329 9 1 0 -0.406435 -2.875220 0.871756 10 1 0 0.441835 -1.115238 2.363713 11 6 0 -3.172137 0.021763 -1.336151 12 1 0 -3.593979 0.998066 -1.523051 13 6 0 -1.765118 2.183002 0.091955 14 1 0 -1.305966 2.977596 0.662082 15 16 0 2.553584 0.220126 -0.634231 16 8 0 2.828872 -1.159337 -0.629131 17 8 0 2.675773 1.305089 0.253198 18 1 0 -2.423217 2.546338 -0.683302 19 1 0 -3.641935 -0.757954 -1.916640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4177163 0.5604815 0.4998175 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 320.2763260018 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 -0.011958 -0.001291 0.003543 Ang= -1.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139197532823E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022060 -0.000111971 0.000018151 2 6 0.000003040 0.000017833 0.000003810 3 6 -0.000016844 -0.000020863 -0.000044477 4 6 0.000061002 0.000100184 0.000006379 5 6 0.000009604 0.000008828 0.000008577 6 6 -0.000043385 -0.000021426 -0.000036762 7 1 -0.000026321 0.000037329 -0.000016571 8 1 -0.000013417 -0.000025544 0.000030360 9 1 -0.000012007 0.000000712 -0.000016609 10 1 0.000016795 0.000008021 0.000031156 11 6 -0.000021664 -0.000018641 -0.000006176 12 1 0.000014377 0.000003509 0.000001870 13 6 -0.000000503 0.000035695 0.000005575 14 1 -0.000001954 -0.000005230 -0.000008716 15 16 -0.000026656 0.000008535 0.000046842 16 8 0.000010013 -0.000010221 -0.000041812 17 8 0.000014683 -0.000001264 0.000002925 18 1 -0.000000768 -0.000005536 0.000004938 19 1 0.000011945 0.000000047 0.000010540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111971 RMS 0.000029000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044915 RMS 0.000014574 Search for a local minimum. Step number 65 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 57 58 59 60 61 62 63 64 65 DE= -7.39D-07 DEPred=-6.39D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 2.00D-01 DXMaxT set to 6.11D-01 ITU= 0 0 0 0 0 0 0 1 0 1 -1 -1 1 1 1 0 0 0 1 1 ITU= 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 -1 1 1 0 0 0 -1 0 1 0 -1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00004 0.00019 0.00061 0.00115 0.00142 Eigenvalues --- 0.00353 0.00852 0.01243 0.01639 0.01672 Eigenvalues --- 0.01973 0.02040 0.02204 0.02363 0.02524 Eigenvalues --- 0.02971 0.03234 0.04159 0.04433 0.05334 Eigenvalues --- 0.08984 0.10459 0.13507 0.15623 0.15805 Eigenvalues --- 0.15998 0.16025 0.16072 0.16180 0.18881 Eigenvalues --- 0.23061 0.24826 0.25010 0.31752 0.33638 Eigenvalues --- 0.33820 0.34130 0.36435 0.37155 0.37167 Eigenvalues --- 0.37206 0.37668 0.41882 0.42745 0.43598 Eigenvalues --- 0.47100 0.53497 0.57590 0.68654 0.77834 Eigenvalues --- 0.83930 Eigenvalue 1 is 4.37D-05 Eigenvector: D44 D43 D14 D16 D18 1 -0.29700 -0.28656 -0.28540 -0.28159 -0.27405 D13 D15 D17 D45 D32 1 -0.25686 -0.25304 -0.24551 -0.23485 0.19692 En-DIIS/RFO-DIIS IScMMF= 0 using points: 65 64 63 62 61 RFO step: Lambda=-8.14466822D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98852 0.85192 -3.49214 1.32848 1.32322 Iteration 1 RMS(Cart)= 0.01126243 RMS(Int)= 0.00025005 Iteration 2 RMS(Cart)= 0.00017062 RMS(Int)= 0.00019015 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78468 -0.00001 -0.00014 -0.00001 -0.00028 2.78440 R2 2.54490 0.00002 0.00025 0.00003 0.00050 2.54540 R3 2.06205 -0.00002 -0.00003 -0.00002 -0.00006 2.06200 R4 7.11427 -0.00003 0.01720 -0.00398 0.01330 7.12756 R5 2.81094 0.00000 -0.00022 -0.00003 -0.00048 2.81046 R6 2.53837 -0.00002 -0.00005 -0.00003 -0.00007 2.53830 R7 2.78429 0.00003 -0.00003 0.00002 -0.00011 2.78418 R8 2.53840 0.00001 -0.00004 -0.00002 -0.00006 2.53834 R9 2.54495 0.00002 0.00009 -0.00001 0.00013 2.54508 R10 2.05986 -0.00003 -0.00002 -0.00003 -0.00005 2.05981 R11 8.57076 0.00002 0.01870 -0.00314 0.01551 8.58627 R12 2.75627 0.00004 0.00024 0.00009 0.00059 2.75685 R13 2.05860 0.00001 -0.00001 0.00000 -0.00002 2.05859 R14 2.05860 -0.00002 0.00004 -0.00003 0.00001 2.05861 R15 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R16 2.04023 0.00001 0.00002 0.00001 0.00003 2.04027 R17 2.04164 0.00001 -0.00003 0.00002 -0.00001 2.04164 R18 2.04067 0.00000 -0.00002 0.00000 -0.00002 2.04065 R19 2.65823 -0.00001 -0.00015 -0.00005 -0.00031 2.65792 R20 2.65882 0.00000 0.00000 -0.00005 -0.00005 2.65877 A1 2.13030 -0.00002 -0.00002 -0.00010 -0.00008 2.13022 A2 2.03114 0.00004 -0.00001 0.00016 0.00007 2.03121 A3 1.72800 -0.00002 0.00014 -0.00449 -0.00431 1.72369 A4 2.12170 -0.00001 0.00003 -0.00007 0.00001 2.12171 A5 1.35270 0.00000 -0.00108 0.00292 0.00219 1.35489 A6 1.63325 0.00000 0.00091 0.00116 0.00179 1.63504 A7 2.04226 0.00002 -0.00005 -0.00001 -0.00002 2.04225 A8 2.09810 0.00000 0.00009 0.00005 0.00012 2.09822 A9 2.14275 -0.00002 -0.00004 -0.00005 -0.00011 2.14264 A10 2.04158 0.00002 0.00016 -0.00001 0.00027 2.04186 A11 2.14212 -0.00003 -0.00007 -0.00008 -0.00021 2.14191 A12 2.09942 0.00000 -0.00009 0.00009 -0.00007 2.09935 A13 2.13056 -0.00003 -0.00001 -0.00006 0.00007 2.13063 A14 2.03157 0.00001 -0.00005 0.00001 -0.00015 2.03142 A15 1.81415 -0.00003 -0.00175 -0.00223 -0.00362 1.81053 A16 2.12100 0.00002 0.00006 0.00005 0.00008 2.12108 A17 0.94755 0.00001 0.01003 0.00292 0.01280 0.96035 A18 1.96320 0.00002 -0.00741 -0.00036 -0.00782 1.95538 A19 2.10589 0.00001 -0.00018 -0.00001 -0.00040 2.10548 A20 2.13035 0.00001 0.00000 0.00005 0.00015 2.13050 A21 2.04695 -0.00001 0.00018 -0.00004 0.00025 2.04720 A22 2.10577 0.00001 0.00003 0.00003 0.00005 2.10582 A23 2.12990 0.00001 -0.00019 0.00004 -0.00015 2.12975 A24 2.04752 -0.00002 0.00016 -0.00007 0.00009 2.04762 A25 2.15899 0.00001 0.00005 0.00001 0.00006 2.15905 A26 2.15285 0.00001 0.00003 0.00001 0.00004 2.15289 A27 1.97132 -0.00002 -0.00008 -0.00002 -0.00010 1.97123 A28 2.15160 0.00000 0.00006 -0.00003 0.00003 2.15163 A29 2.15974 0.00001 0.00005 0.00000 0.00005 2.15979 A30 1.97185 0.00000 -0.00011 0.00003 -0.00008 1.97176 A31 1.80060 0.00003 0.01682 0.00111 0.01806 1.81866 A32 1.24667 -0.00002 -0.00855 0.00047 -0.00858 1.23809 A33 2.39931 0.00001 0.00070 -0.00010 0.00048 2.39979 A34 1.46618 -0.00001 -0.00313 -0.00201 -0.00437 1.46181 D1 0.10631 0.00001 -0.00004 0.00100 0.00091 0.10722 D2 -3.02303 0.00001 -0.00005 0.00112 0.00098 -3.02206 D3 -3.04548 -0.00001 -0.00013 0.00071 0.00065 -3.04483 D4 0.10837 -0.00001 -0.00013 0.00083 0.00072 0.10909 D5 1.51721 0.00000 -0.00124 0.00171 0.00086 1.51807 D6 -1.61213 0.00000 -0.00124 0.00183 0.00093 -1.61120 D7 -0.00284 0.00000 -0.00034 -0.00016 -0.00053 -0.00337 D8 3.13838 0.00000 -0.00010 -0.00005 -0.00005 3.13833 D9 -3.13371 0.00001 -0.00025 0.00013 -0.00026 -3.13397 D10 0.00751 0.00002 -0.00002 0.00024 0.00022 0.00773 D11 -1.62408 0.00001 0.00016 0.00339 0.00326 -1.62082 D12 1.51715 0.00002 0.00040 0.00349 0.00374 1.52089 D13 -1.95728 0.00002 0.02773 -0.00300 0.02443 -1.93284 D14 1.95160 0.00001 0.03093 -0.00262 0.02821 1.97981 D15 0.15488 0.00000 0.02764 -0.00222 0.02516 0.18004 D16 -2.21943 -0.00001 0.03084 -0.00184 0.02894 -2.19049 D17 2.27645 -0.00001 0.02750 -0.00273 0.02464 2.30109 D18 -0.09786 -0.00002 0.03070 -0.00234 0.02842 -0.06944 D19 -0.15530 0.00000 0.00028 -0.00126 -0.00090 -0.15620 D20 2.97442 -0.00001 -0.00004 -0.00146 -0.00149 2.97293 D21 2.97370 0.00000 0.00028 -0.00138 -0.00096 2.97273 D22 -0.17977 -0.00001 -0.00004 -0.00158 -0.00156 -0.18132 D23 -0.01212 0.00001 -0.00013 -0.00006 -0.00016 -0.01228 D24 3.12750 0.00001 0.00006 -0.00011 -0.00002 3.12748 D25 -3.14073 0.00001 -0.00013 0.00007 -0.00009 -3.14082 D26 -0.00111 0.00000 0.00006 0.00001 0.00005 -0.00106 D27 0.11212 -0.00001 -0.00016 0.00075 0.00054 0.11266 D28 -3.04033 -0.00001 -0.00030 0.00076 0.00038 -3.03995 D29 -0.87135 0.00000 -0.01102 -0.00141 -0.01250 -0.88385 D30 -3.01791 0.00000 0.00015 0.00095 0.00112 -3.01679 D31 0.11283 0.00000 0.00001 0.00096 0.00096 0.11379 D32 2.28181 0.00000 -0.01071 -0.00121 -0.01193 2.26988 D33 -0.00817 0.00000 0.00021 0.00001 0.00026 -0.00792 D34 3.14149 0.00001 0.00018 0.00005 0.00027 -3.14142 D35 3.12117 0.00000 -0.00012 -0.00020 -0.00035 3.12081 D36 -0.01235 0.00000 -0.00015 -0.00016 -0.00034 -0.01269 D37 -0.00889 0.00001 -0.00020 0.00009 -0.00013 -0.00903 D38 3.13479 0.00001 -0.00053 0.00007 -0.00056 3.13423 D39 -3.13908 0.00001 -0.00006 0.00008 0.00003 -3.13904 D40 0.00460 0.00001 -0.00038 0.00006 -0.00039 0.00421 D41 1.46150 0.00000 0.00422 -0.00097 0.00366 1.46516 D42 -1.67801 0.00000 0.00390 -0.00099 0.00324 -1.67477 D43 0.16037 0.00000 0.03235 0.00000 0.03266 0.19303 D44 -1.92863 0.00003 0.03220 -0.00108 0.03167 -1.89696 D45 2.37289 0.00001 0.02691 -0.00177 0.02519 2.39809 D46 -0.04960 0.00000 0.00047 -0.00041 0.00013 -0.04947 D47 3.09235 -0.00001 0.00025 -0.00051 -0.00032 3.09202 D48 3.09000 0.00000 0.00078 -0.00039 0.00054 3.09054 D49 -0.05124 -0.00001 0.00056 -0.00049 0.00008 -0.05116 D50 0.50340 0.00001 -0.01453 0.00153 -0.01214 0.49126 D51 1.84332 0.00000 -0.00940 0.00342 -0.00564 1.83768 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.064646 0.001800 NO RMS Displacement 0.011290 0.001200 NO Predicted change in Energy=-2.258244D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.401295 -0.406455 -0.141682 2 6 0 0.063501 -0.565099 -0.126250 3 6 0 0.873307 0.660851 0.104225 4 6 0 0.156051 1.947754 0.093757 5 6 0 -1.186546 2.017625 0.013621 6 6 0 -1.989979 0.803397 -0.078199 7 1 0 -1.987516 -1.323624 -0.217721 8 1 0 0.770273 2.845377 0.165258 9 1 0 -1.717170 2.969012 0.012673 10 1 0 -3.072952 0.920367 -0.092643 11 6 0 2.197149 0.625020 0.328805 12 1 0 2.773969 -0.287050 0.367012 13 6 0 0.614856 -1.773046 -0.328944 14 1 0 0.034754 -2.668701 -0.497824 15 16 0 -1.846054 0.467831 -3.783642 16 8 0 -2.232748 1.820061 -3.769163 17 8 0 -2.439577 -0.783474 -3.535651 18 1 0 1.679734 -1.951848 -0.342139 19 1 0 2.794712 1.508284 0.497439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473444 0.000000 3 C 2.524565 1.487231 0.000000 4 C 2.832501 2.524163 1.473325 0.000000 5 C 2.438524 2.872741 2.468205 1.346799 0.000000 6 C 1.346967 2.468171 2.872630 2.438148 1.458864 7 H 1.091162 2.188698 3.496584 3.923495 3.443692 8 H 3.922286 3.495118 2.187805 1.090003 2.130095 9 H 3.393726 3.959801 3.470815 2.135064 1.089358 10 H 2.134783 3.470602 3.959680 3.393631 2.184902 11 C 3.772811 2.485138 1.343234 2.443554 3.672611 12 H 4.207833 2.768980 2.140115 3.452899 4.595877 13 C 2.442848 1.343210 2.485616 3.772735 4.210888 14 H 2.703115 2.136360 3.485907 4.655785 4.869784 15 S 3.771744 4.253218 4.748441 4.607909 4.154037 16 O 4.336739 4.922658 5.098478 4.543657 3.929762 17 O 3.569201 4.235222 5.129325 5.231587 4.691863 18 H 3.452704 2.140535 2.770517 4.209337 4.909057 19 H 4.656305 3.485314 2.136482 2.705296 4.042761 6 7 8 9 10 6 C 0.000000 7 H 2.131593 0.000000 8 H 3.442084 5.013246 0.000000 9 H 2.184621 4.307306 2.495183 0.000000 10 H 1.089367 2.495859 4.306107 2.458898 0.000000 11 C 4.210642 4.648368 2.644372 4.573415 5.295169 12 H 4.907391 4.907966 3.723923 5.558581 5.987957 13 C 3.672342 2.643235 4.647388 5.295484 4.572772 14 H 4.041174 2.444845 5.602296 5.925677 4.764810 15 S 3.723389 3.993133 5.300161 4.548024 3.915806 16 O 3.836112 4.749277 5.054610 3.986000 3.877137 17 O 3.830701 3.391870 6.096591 5.214751 3.893397 18 H 4.596502 3.722750 4.908965 5.989968 5.558768 19 H 4.870472 5.603647 2.448778 4.767159 5.926493 11 12 13 14 15 11 C 0.000000 12 H 1.079840 0.000000 13 C 2.947372 2.711882 0.000000 14 H 4.025899 3.731420 1.080387 0.000000 15 S 5.769265 6.256388 4.797139 4.916489 0.000000 16 O 6.151866 6.827523 5.731873 5.999350 1.406509 17 O 6.198153 6.531330 4.537817 4.347963 1.406959 18 H 2.712588 2.114662 1.079866 1.801132 5.489077 19 H 1.079664 1.800185 4.025147 5.104421 6.398977 16 17 18 19 16 O 0.000000 17 O 2.622156 0.000000 18 H 6.424898 5.341567 0.000000 19 H 6.601246 6.993980 3.731030 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.615149 0.483197 1.394939 2 6 0 -1.537778 0.883016 0.317936 3 6 0 -2.171332 -0.208631 -0.468685 4 6 0 -1.670417 -1.575165 -0.239875 5 6 0 -0.775836 -1.856495 0.726793 6 6 0 -0.254703 -0.800260 1.587649 7 1 0 -0.229012 1.285748 2.025372 8 1 0 -2.071035 -2.353201 -0.889700 9 1 0 -0.410625 -2.868046 0.900248 10 1 0 0.429799 -1.094999 2.382197 11 6 0 -3.166505 0.010350 -1.343874 12 1 0 -3.587987 0.984914 -1.540426 13 6 0 -1.765726 2.183524 0.071095 14 1 0 -1.309588 2.983109 0.636637 15 16 0 2.554801 0.221091 -0.632071 16 8 0 2.834559 -1.157063 -0.658439 17 8 0 2.677911 1.287303 0.277638 18 1 0 -2.419736 2.540092 -0.710723 19 1 0 -3.633711 -0.774220 -1.919931 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4147551 0.5590879 0.5000818 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 320.1875443037 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002244 0.000702 -0.000017 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139208537709E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000198879 0.000230819 0.000020011 2 6 -0.000037252 -0.000045827 -0.000018364 3 6 0.000058936 0.000069305 0.000007660 4 6 -0.000067571 0.000150964 -0.000004569 5 6 -0.000012646 -0.000245276 -0.000001837 6 6 0.000173729 -0.000110534 -0.000014650 7 1 -0.000053996 0.000047913 -0.000026815 8 1 -0.000015870 0.000002781 0.000027466 9 1 0.000000552 -0.000034829 -0.000025652 10 1 0.000051545 0.000001515 0.000022953 11 6 0.000066656 0.000007391 0.000003336 12 1 0.000014393 -0.000000242 0.000001383 13 6 0.000010582 -0.000060234 -0.000016704 14 1 -0.000004208 -0.000003690 -0.000003053 15 16 0.000007713 -0.000093139 0.000050627 16 8 -0.000020492 0.000099943 -0.000034269 17 8 0.000011419 -0.000014395 0.000001927 18 1 0.000005435 -0.000003785 0.000004318 19 1 0.000009953 0.000001320 0.000006231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245276 RMS 0.000070076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000280393 RMS 0.000046035 Search for a local minimum. Step number 66 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 57 58 59 60 61 62 63 64 65 66 DE= -1.10D-06 DEPred=-2.26D-07 R= 4.87D+00 TightC=F SS= 1.41D+00 RLast= 9.29D-02 DXNew= 1.0268D+00 2.7864D-01 Trust test= 4.87D+00 RLast= 9.29D-02 DXMaxT set to 6.11D-01 ITU= 1 0 0 0 0 0 0 0 1 0 1 -1 -1 1 1 1 0 0 0 1 ITU= 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 0 0 0 -1 0 1 0 -1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00005 0.00014 0.00062 0.00073 0.00124 Eigenvalues --- 0.00266 0.00837 0.01130 0.01637 0.01672 Eigenvalues --- 0.01952 0.01981 0.02204 0.02358 0.02516 Eigenvalues --- 0.02764 0.03220 0.04158 0.04435 0.05269 Eigenvalues --- 0.08943 0.10431 0.13182 0.14932 0.15796 Eigenvalues --- 0.15998 0.16021 0.16066 0.16082 0.18595 Eigenvalues --- 0.23137 0.24657 0.24994 0.32536 0.33503 Eigenvalues --- 0.33799 0.34107 0.36395 0.37155 0.37167 Eigenvalues --- 0.37215 0.39896 0.42090 0.42633 0.43824 Eigenvalues --- 0.47034 0.53766 0.57964 0.70381 0.77762 Eigenvalues --- 1.00619 Eigenvalue 1 is 5.22D-05 Eigenvector: D44 D14 D43 D16 D18 1 0.29984 0.29591 0.29305 0.29254 0.28653 D13 D15 D17 D45 D32 1 0.26845 0.26508 0.25907 0.24122 -0.18626 En-DIIS/RFO-DIIS IScMMF= 0 using points: 66 65 64 63 62 RFO step: Lambda=-2.92506147D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.83352 -0.60675 -2.50807 3.35971 -2.07841 Iteration 1 RMS(Cart)= 0.01730469 RMS(Int)= 0.00007571 Iteration 2 RMS(Cart)= 0.00011190 RMS(Int)= 0.00003629 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78440 0.00008 0.00014 -0.00002 0.00013 2.78454 R2 2.54540 -0.00028 -0.00014 -0.00001 -0.00019 2.54521 R3 2.06200 -0.00001 -0.00010 0.00000 -0.00010 2.06190 R4 7.12756 -0.00004 0.00000 -0.00747 -0.00749 7.12007 R5 2.81046 0.00014 0.00024 0.00002 0.00030 2.81076 R6 2.53830 0.00007 -0.00018 -0.00001 -0.00019 2.53811 R7 2.78418 0.00004 0.00028 -0.00004 0.00026 2.78444 R8 2.53834 0.00009 -0.00016 -0.00004 -0.00020 2.53814 R9 2.54508 -0.00005 -0.00011 0.00011 -0.00001 2.54508 R10 2.05981 0.00000 -0.00021 0.00003 -0.00018 2.05963 R11 8.58627 0.00002 0.03828 -0.00500 0.03331 8.61958 R12 2.75685 -0.00013 -0.00012 0.00005 -0.00013 2.75672 R13 2.05859 -0.00003 0.00000 -0.00003 -0.00002 2.05857 R14 2.05861 -0.00005 -0.00005 0.00000 -0.00005 2.05856 R15 2.04060 0.00001 -0.00002 0.00000 -0.00002 2.04058 R16 2.04027 0.00001 0.00004 -0.00001 0.00003 2.04030 R17 2.04164 0.00001 0.00010 -0.00001 0.00009 2.04173 R18 2.04065 0.00001 -0.00006 0.00000 -0.00006 2.04059 R19 2.65792 0.00007 -0.00008 0.00014 0.00008 2.65799 R20 2.65877 0.00001 -0.00003 0.00005 0.00002 2.65879 A1 2.13022 -0.00001 -0.00062 -0.00005 -0.00065 2.12956 A2 2.03121 0.00003 0.00057 -0.00004 0.00054 2.03175 A3 1.72369 -0.00001 -0.00780 -0.00314 -0.01097 1.71271 A4 2.12171 -0.00002 0.00003 0.00009 0.00010 2.12180 A5 1.35489 0.00003 0.00804 0.00294 0.01093 1.36582 A6 1.63504 -0.00004 -0.00232 0.00009 -0.00217 1.63287 A7 2.04225 -0.00001 -0.00061 -0.00005 -0.00071 2.04153 A8 2.09822 -0.00002 0.00070 -0.00002 0.00070 2.09892 A9 2.14264 0.00003 -0.00011 0.00008 -0.00001 2.14264 A10 2.04186 -0.00007 -0.00050 -0.00013 -0.00068 2.04118 A11 2.14191 0.00005 -0.00015 0.00008 -0.00004 2.14186 A12 2.09935 0.00002 0.00063 0.00005 0.00070 2.10006 A13 2.13063 -0.00005 -0.00073 -0.00010 -0.00084 2.12979 A14 2.03142 0.00001 0.00023 0.00002 0.00028 2.03170 A15 1.81053 0.00002 -0.00366 -0.00204 -0.00577 1.80475 A16 2.12108 0.00004 0.00048 0.00007 0.00054 2.12162 A17 0.96035 -0.00001 0.00268 0.00280 0.00551 0.96586 A18 1.95538 -0.00001 0.00200 -0.00026 0.00176 1.95714 A19 2.10548 0.00008 0.00016 0.00003 0.00021 2.10569 A20 2.13050 -0.00002 0.00000 0.00004 0.00002 2.13052 A21 2.04720 -0.00006 -0.00016 -0.00006 -0.00023 2.04697 A22 2.10582 0.00006 0.00016 -0.00007 0.00007 2.10589 A23 2.12975 -0.00002 -0.00003 0.00008 0.00006 2.12981 A24 2.04762 -0.00004 -0.00013 -0.00001 -0.00013 2.04748 A25 2.15905 0.00001 0.00010 -0.00001 0.00009 2.15914 A26 2.15289 0.00000 0.00009 -0.00003 0.00007 2.15295 A27 1.97123 -0.00001 -0.00019 0.00004 -0.00016 1.97107 A28 2.15163 0.00000 -0.00003 -0.00004 -0.00008 2.15155 A29 2.15979 0.00000 0.00016 -0.00001 0.00014 2.15993 A30 1.97176 0.00000 -0.00012 0.00006 -0.00006 1.97170 A31 1.81866 -0.00003 0.00591 0.00161 0.00747 1.82613 A32 1.23809 0.00001 -0.00871 0.00172 -0.00690 1.23118 A33 2.39979 -0.00003 0.00045 0.00024 0.00074 2.40053 A34 1.46181 0.00001 -0.00782 0.00003 -0.00792 1.45389 D1 0.10722 0.00000 0.01198 0.00188 0.01387 0.12108 D2 -3.02206 0.00000 0.01358 0.00195 0.01554 -3.00651 D3 -3.04483 -0.00001 0.01009 0.00188 0.01195 -3.03288 D4 0.10909 -0.00001 0.01169 0.00195 0.01363 0.12272 D5 1.51807 0.00004 0.01669 0.00343 0.02004 1.53811 D6 -1.61120 0.00003 0.01829 0.00350 0.02172 -1.58948 D7 -0.00337 0.00000 -0.00165 0.00012 -0.00152 -0.00489 D8 3.13833 0.00001 -0.00137 0.00017 -0.00123 3.13711 D9 -3.13397 0.00000 0.00034 0.00012 0.00049 -3.13349 D10 0.00773 0.00002 0.00061 0.00017 0.00078 0.00851 D11 -1.62082 -0.00001 0.00261 0.00205 0.00472 -1.61610 D12 1.52089 0.00000 0.00288 0.00210 0.00501 1.52590 D13 -1.93284 -0.00004 -0.00773 0.00256 -0.00507 -1.93791 D14 1.97981 -0.00001 -0.00675 0.00266 -0.00402 1.97579 D15 0.18004 -0.00004 -0.00668 0.00316 -0.00350 0.17654 D16 -2.19049 -0.00002 -0.00570 0.00327 -0.00245 -2.19294 D17 2.30109 -0.00006 -0.00664 0.00306 -0.00356 2.29753 D18 -0.06944 -0.00003 -0.00567 0.00316 -0.00251 -0.07195 D19 -0.15620 0.00001 -0.01621 -0.00277 -0.01899 -0.17519 D20 2.97293 0.00000 -0.01792 -0.00276 -0.02068 2.95226 D21 2.97273 0.00001 -0.01784 -0.00284 -0.02071 2.95203 D22 -0.18132 0.00000 -0.01955 -0.00284 -0.02240 -0.20372 D23 -0.01228 0.00000 -0.00130 -0.00014 -0.00145 -0.01373 D24 3.12748 0.00001 -0.00180 -0.00014 -0.00194 3.12553 D25 -3.14082 0.00000 0.00040 -0.00007 0.00034 -3.14048 D26 -0.00106 0.00000 -0.00010 -0.00007 -0.00016 -0.00122 D27 0.11266 -0.00001 0.01123 0.00184 0.01307 0.12573 D28 -3.03995 -0.00001 0.01021 0.00156 0.01178 -3.02817 D29 -0.88385 -0.00001 0.01011 -0.00030 0.00984 -0.87401 D30 -3.01679 0.00000 0.01289 0.00183 0.01472 -3.00207 D31 0.11379 -0.00001 0.01187 0.00156 0.01343 0.12722 D32 2.26988 -0.00001 0.01178 -0.00030 0.01149 2.28138 D33 -0.00792 0.00000 -0.00013 -0.00020 -0.00034 -0.00825 D34 -3.14142 0.00001 0.00029 -0.00006 0.00022 -3.14120 D35 3.12081 0.00000 -0.00189 -0.00020 -0.00209 3.11873 D36 -0.01269 0.00000 -0.00148 -0.00006 -0.00153 -0.01422 D37 -0.00903 0.00000 -0.00086 0.00016 -0.00070 -0.00973 D38 3.13423 -0.00001 -0.00111 0.00016 -0.00093 3.13330 D39 -3.13904 0.00001 0.00021 0.00045 0.00065 -3.13839 D40 0.00421 0.00000 -0.00003 0.00045 0.00043 0.00464 D41 1.46516 0.00005 -0.00357 -0.00068 -0.00432 1.46084 D42 -1.67477 0.00005 -0.00382 -0.00067 -0.00455 -1.67932 D43 0.19303 0.00004 -0.00163 0.00452 0.00282 0.19585 D44 -1.89696 0.00011 -0.00286 0.00362 0.00068 -1.89628 D45 2.39809 0.00006 -0.00269 0.00301 0.00029 2.39838 D46 -0.04947 0.00000 -0.00431 -0.00121 -0.00553 -0.05500 D47 3.09202 -0.00001 -0.00458 -0.00125 -0.00582 3.08620 D48 3.09054 0.00001 -0.00408 -0.00121 -0.00532 3.08523 D49 -0.05116 -0.00001 -0.00434 -0.00126 -0.00560 -0.05676 D50 0.49126 0.00000 0.00127 -0.00106 0.00010 0.49136 D51 1.83768 -0.00001 -0.00533 0.00320 -0.00218 1.83549 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.076218 0.001800 NO RMS Displacement 0.017332 0.001200 NO Predicted change in Energy=-7.455625D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.403281 -0.400557 -0.135825 2 6 0 0.061557 -0.560194 -0.133247 3 6 0 0.873022 0.662934 0.107201 4 6 0 0.158670 1.951584 0.093858 5 6 0 -1.184049 2.023156 0.017419 6 6 0 -1.989727 0.810040 -0.068126 7 1 0 -1.991220 -1.316897 -0.207729 8 1 0 0.774800 2.848097 0.161273 9 1 0 -1.713319 2.975281 0.015146 10 1 0 -3.072584 0.928575 -0.074149 11 6 0 2.194378 0.622481 0.344624 12 1 0 2.767897 -0.291461 0.387251 13 6 0 0.611490 -1.764877 -0.357412 14 1 0 0.030147 -2.658305 -0.533959 15 16 0 -1.840846 0.444573 -3.781433 16 8 0 -2.230531 1.796046 -3.788516 17 8 0 -2.431271 -0.804577 -3.515744 18 1 0 1.676216 -1.943118 -0.382472 19 1 0 2.793119 1.503501 0.520773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473513 0.000000 3 C 2.524209 1.487391 0.000000 4 C 2.832845 2.523893 1.473464 0.000000 5 C 2.438428 2.871921 2.467753 1.346796 0.000000 6 C 1.346866 2.467701 2.871883 2.438231 1.458795 7 H 1.091110 2.189073 3.496111 3.923767 3.443569 8 H 3.922506 3.494554 2.188038 1.089907 2.130331 9 H 3.393405 3.958761 3.470531 2.135063 1.089346 10 H 2.134706 3.470269 3.958694 3.393490 2.184732 11 C 3.771020 2.485158 1.343127 2.444076 3.671883 12 H 4.205263 2.769010 2.140059 3.453317 4.594792 13 C 2.443311 1.343107 2.485665 3.771044 4.208759 14 H 2.703821 2.136264 3.485993 4.654218 4.867686 15 S 3.767780 4.235322 4.747023 4.613786 4.165883 16 O 4.341839 4.915946 5.108091 4.561283 3.953713 17 O 3.555819 4.208943 5.118366 5.228139 4.694132 18 H 3.453061 2.140495 2.770633 4.206963 4.906359 19 H 4.654710 3.485399 2.136438 2.706170 4.042434 6 7 8 9 10 6 C 0.000000 7 H 2.131514 0.000000 8 H 3.442224 5.013402 0.000000 9 H 2.184400 4.306936 2.495649 0.000000 10 H 1.089342 2.495864 4.306083 2.458573 0.000000 11 C 4.208596 4.646021 2.646165 4.573218 5.292443 12 H 4.904657 4.904561 3.725632 5.558000 5.984363 13 C 3.671541 2.645220 4.644915 5.292696 4.572453 14 H 4.040583 2.447800 5.599850 5.922709 4.764879 15 S 3.734218 3.987073 5.306925 4.564510 3.936419 16 O 3.856358 4.750760 5.073427 4.015713 3.906160 17 O 3.832496 3.376253 6.094372 5.222065 3.906364 18 H 4.595414 3.724618 4.905502 5.986459 5.558128 19 H 4.868604 5.601362 2.451692 4.767576 5.923761 11 12 13 14 15 11 C 0.000000 12 H 1.079830 0.000000 13 C 2.949215 2.715800 0.000000 14 H 4.027327 3.734415 1.080436 0.000000 15 S 5.773996 6.257810 4.756000 4.865650 0.000000 16 O 6.167652 6.839518 5.703484 5.961882 1.406550 17 O 6.191572 6.521350 4.489502 4.287881 1.406971 18 H 2.716516 2.124196 1.079834 1.801107 5.442768 19 H 1.079682 1.800098 4.026538 5.105595 6.411235 16 17 18 19 16 O 0.000000 17 O 2.622582 0.000000 18 H 6.391021 5.290096 0.000000 19 H 6.625150 6.993921 3.733966 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.612204 0.461177 1.402954 2 6 0 -1.521343 0.883969 0.323162 3 6 0 -2.173783 -0.192296 -0.469497 4 6 0 -1.684593 -1.566262 -0.259720 5 6 0 -0.795176 -1.868200 0.705490 6 6 0 -0.267938 -0.828510 1.582502 7 1 0 -0.220926 1.251623 2.045307 8 1 0 -2.090297 -2.331563 -0.921245 9 1 0 -0.438803 -2.885000 0.866082 10 1 0 0.407385 -1.140818 2.378158 11 6 0 -3.175832 0.046587 -1.331368 12 1 0 -3.590083 1.027333 -1.511826 13 6 0 -1.719772 2.189482 0.077803 14 1 0 -1.249497 2.977891 0.647534 15 16 0 2.552448 0.222313 -0.627832 16 8 0 2.838604 -1.153864 -0.679143 17 8 0 2.669526 1.272946 0.300625 18 1 0 -2.361250 2.561763 -0.707024 19 1 0 -3.656883 -0.726565 -1.911488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4143245 0.5601389 0.5007888 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 320.2350481440 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006353 0.000096 0.002749 Ang= -0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139222419540E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000117642 0.000154182 -0.000047895 2 6 -0.000015860 0.000032911 0.000006351 3 6 -0.000020376 0.000042577 0.000005317 4 6 -0.000051184 0.000029625 0.000010762 5 6 0.000029639 -0.000098505 -0.000005758 6 6 0.000059142 -0.000081528 0.000022106 7 1 -0.000023371 0.000008333 -0.000017665 8 1 -0.000006496 0.000010741 0.000020939 9 1 0.000010531 -0.000017866 -0.000015655 10 1 0.000034430 -0.000005637 0.000006557 11 6 0.000093097 0.000008165 0.000000859 12 1 -0.000000178 -0.000007462 -0.000000812 13 6 0.000015997 -0.000078118 -0.000012503 14 1 -0.000010320 0.000002049 0.000003516 15 16 -0.000007491 -0.000048494 0.000057862 16 8 -0.000009061 0.000000924 -0.000026182 17 8 0.000011553 0.000032265 -0.000008792 18 1 0.000008072 0.000009535 0.000003117 19 1 -0.000000483 0.000006303 -0.000002123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154182 RMS 0.000040883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000158960 RMS 0.000025995 Search for a local minimum. Step number 67 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 57 58 59 60 61 62 63 64 65 66 67 DE= -1.39D-06 DEPred=-7.46D-07 R= 1.86D+00 TightC=F SS= 1.41D+00 RLast= 7.91D-02 DXNew= 1.0268D+00 2.3737D-01 Trust test= 1.86D+00 RLast= 7.91D-02 DXMaxT set to 6.11D-01 ITU= 1 1 0 0 0 0 0 0 0 1 0 1 -1 -1 1 1 1 0 0 0 ITU= 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 0 0 -1 0 1 0 ITU= -1 1 1 1 0 1 0 Eigenvalues --- 0.00006 0.00018 0.00044 0.00072 0.00124 Eigenvalues --- 0.00254 0.00836 0.01098 0.01639 0.01675 Eigenvalues --- 0.01956 0.01978 0.02205 0.02358 0.02521 Eigenvalues --- 0.02695 0.03211 0.04158 0.04439 0.05317 Eigenvalues --- 0.08807 0.10424 0.13099 0.14719 0.15788 Eigenvalues --- 0.15999 0.16021 0.16057 0.16078 0.18197 Eigenvalues --- 0.23213 0.24581 0.24988 0.31707 0.33490 Eigenvalues --- 0.33799 0.34128 0.36261 0.37098 0.37161 Eigenvalues --- 0.37168 0.37328 0.41737 0.42651 0.43578 Eigenvalues --- 0.46964 0.53363 0.57761 0.69101 0.77638 Eigenvalues --- 0.85963 Eigenvalue 1 is 5.67D-05 Eigenvector: D44 D43 D14 D16 D18 1 0.32863 0.32391 0.32041 0.31820 0.31504 D13 D15 D17 D45 A31 1 0.28827 0.28606 0.28290 0.27030 0.14585 En-DIIS/RFO-DIIS IScMMF= 0 using points: 67 66 65 64 63 RFO step: Lambda=-1.06617231D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.68360 -1.06509 -0.21146 0.46657 0.12638 Iteration 1 RMS(Cart)= 0.01340543 RMS(Int)= 0.00014746 Iteration 2 RMS(Cart)= 0.00013788 RMS(Int)= 0.00003551 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78454 0.00005 -0.00001 0.00005 0.00007 2.78460 R2 2.54521 -0.00016 -0.00005 -0.00004 -0.00013 2.54508 R3 2.06190 0.00001 -0.00003 0.00004 0.00001 2.06191 R4 7.12007 -0.00004 0.00292 -0.00662 -0.00366 7.11642 R5 2.81076 0.00006 0.00010 0.00002 0.00017 2.81094 R6 2.53811 0.00007 0.00000 0.00004 0.00003 2.53814 R7 2.78444 -0.00001 0.00008 -0.00002 0.00007 2.78451 R8 2.53814 0.00009 -0.00001 0.00004 0.00003 2.53817 R9 2.54508 -0.00005 0.00003 -0.00007 -0.00006 2.54502 R10 2.05963 0.00001 -0.00003 0.00002 -0.00001 2.05962 R11 8.61958 0.00002 -0.00547 -0.00964 -0.01514 8.60443 R12 2.75672 -0.00005 -0.00008 0.00002 -0.00014 2.75659 R13 2.05857 -0.00002 -0.00001 -0.00001 -0.00002 2.05855 R14 2.05856 -0.00003 -0.00003 -0.00001 -0.00005 2.05851 R15 2.04058 0.00001 0.00001 0.00000 0.00002 2.04060 R16 2.04030 0.00000 0.00003 0.00001 0.00004 2.04034 R17 2.04173 0.00000 -0.00001 0.00001 0.00000 2.04173 R18 2.04059 0.00001 0.00001 0.00000 0.00001 2.04060 R19 2.65799 -0.00001 0.00001 -0.00010 -0.00005 2.65794 R20 2.65879 -0.00004 -0.00001 -0.00004 -0.00005 2.65874 A1 2.12956 0.00000 -0.00005 -0.00002 -0.00002 2.12954 A2 2.03175 0.00001 0.00037 -0.00010 0.00031 2.03206 A3 1.71271 0.00000 -0.00540 -0.00507 -0.01046 1.70225 A4 2.12180 -0.00001 -0.00032 0.00012 -0.00029 2.12151 A5 1.36582 0.00002 0.00123 0.00429 0.00549 1.37131 A6 1.63287 -0.00002 0.00377 0.00072 0.00453 1.63740 A7 2.04153 0.00000 0.00006 0.00000 0.00016 2.04170 A8 2.09892 -0.00002 -0.00007 0.00006 -0.00006 2.09886 A9 2.14264 0.00002 0.00002 -0.00007 -0.00010 2.14254 A10 2.04118 -0.00005 0.00007 -0.00006 0.00008 2.04126 A11 2.14186 0.00003 -0.00002 -0.00002 -0.00008 2.14178 A12 2.10006 0.00001 -0.00005 0.00008 0.00000 2.10006 A13 2.12979 -0.00001 -0.00013 0.00000 -0.00007 2.12972 A14 2.03170 0.00000 0.00004 0.00007 0.00006 2.03176 A15 1.80475 0.00001 -0.00331 -0.00355 -0.00694 1.79781 A16 2.12162 0.00001 0.00009 -0.00007 0.00002 2.12164 A17 0.96586 0.00000 0.01184 0.00512 0.01696 0.98282 A18 1.95714 0.00000 -0.00762 -0.00112 -0.00875 1.94839 A19 2.10569 0.00005 0.00011 0.00004 0.00020 2.10589 A20 2.13052 -0.00002 -0.00004 -0.00012 -0.00017 2.13035 A21 2.04697 -0.00002 -0.00008 0.00007 -0.00003 2.04694 A22 2.10589 0.00001 0.00006 -0.00003 0.00005 2.10594 A23 2.12981 -0.00001 -0.00006 -0.00006 -0.00013 2.12967 A24 2.04748 0.00000 0.00000 0.00009 0.00008 2.04757 A25 2.15914 0.00000 0.00010 -0.00006 0.00004 2.15917 A26 2.15295 0.00000 0.00002 -0.00003 -0.00001 2.15294 A27 1.97107 0.00001 -0.00012 0.00009 -0.00003 1.97104 A28 2.15155 -0.00001 -0.00001 -0.00003 -0.00004 2.15151 A29 2.15993 -0.00001 0.00004 -0.00006 -0.00002 2.15992 A30 1.97170 0.00001 -0.00003 0.00009 0.00006 1.97176 A31 1.82613 -0.00001 0.01528 0.00089 0.01622 1.84236 A32 1.23118 0.00001 -0.00513 0.00036 -0.00480 1.22639 A33 2.40053 -0.00002 0.00047 -0.00019 0.00037 2.40090 A34 1.45389 0.00000 -0.00465 0.00034 -0.00435 1.44954 D1 0.12108 -0.00001 -0.00214 0.00020 -0.00193 0.11915 D2 -3.00651 -0.00001 -0.00251 0.00036 -0.00214 -3.00866 D3 -3.03288 -0.00001 -0.00240 0.00031 -0.00210 -3.03497 D4 0.12272 -0.00001 -0.00278 0.00047 -0.00231 0.12041 D5 1.53811 0.00002 -0.00398 0.00216 -0.00185 1.53626 D6 -1.58948 0.00002 -0.00436 0.00232 -0.00206 -1.59154 D7 -0.00489 0.00001 0.00005 0.00006 0.00012 -0.00477 D8 3.13711 0.00001 0.00054 -0.00028 0.00025 3.13736 D9 -3.13349 0.00000 0.00032 -0.00005 0.00029 -3.13320 D10 0.00851 0.00000 0.00081 -0.00039 0.00042 0.00893 D11 -1.61610 0.00000 0.00572 0.00347 0.00921 -1.60689 D12 1.52590 -0.00001 0.00621 0.00313 0.00934 1.53524 D13 -1.93791 -0.00002 0.01860 0.00160 0.02018 -1.91774 D14 1.97579 0.00000 0.02168 0.00201 0.02368 1.99947 D15 0.17654 -0.00002 0.01943 0.00255 0.02200 0.19854 D16 -2.19294 0.00000 0.02251 0.00296 0.02550 -2.16744 D17 2.29753 -0.00002 0.01817 0.00229 0.02051 2.31804 D18 -0.07195 -0.00001 0.02125 0.00270 0.02401 -0.04794 D19 -0.17519 0.00001 0.00327 -0.00049 0.00278 -0.17240 D20 2.95226 0.00001 0.00347 -0.00055 0.00293 2.95518 D21 2.95203 0.00001 0.00366 -0.00065 0.00300 2.95502 D22 -0.20372 0.00001 0.00385 -0.00072 0.00314 -0.20058 D23 -0.01373 0.00000 0.00037 -0.00027 0.00010 -0.01363 D24 3.12553 0.00000 0.00062 -0.00019 0.00043 3.12596 D25 -3.14048 0.00000 -0.00003 -0.00010 -0.00012 -3.14061 D26 -0.00122 0.00000 0.00022 -0.00002 0.00020 -0.00102 D27 0.12573 -0.00001 -0.00259 0.00056 -0.00203 0.12370 D28 -3.02817 -0.00001 -0.00247 0.00064 -0.00182 -3.02998 D29 -0.87401 -0.00001 -0.01469 -0.00341 -0.01804 -0.89205 D30 -3.00207 -0.00001 -0.00278 0.00062 -0.00217 -3.00424 D31 0.12722 -0.00001 -0.00267 0.00071 -0.00196 0.12527 D32 2.28138 -0.00001 -0.01488 -0.00335 -0.01818 2.26320 D33 -0.00825 0.00000 0.00023 -0.00011 0.00012 -0.00814 D34 -3.14120 0.00000 0.00020 -0.00015 0.00004 -3.14116 D35 3.11873 0.00000 0.00043 -0.00017 0.00027 3.11899 D36 -0.01422 0.00000 0.00040 -0.00022 0.00019 -0.01403 D37 -0.00973 0.00000 0.00051 -0.00031 0.00021 -0.00951 D38 3.13330 0.00000 0.00043 -0.00019 0.00027 3.13357 D39 -3.13839 0.00000 0.00040 -0.00040 -0.00001 -3.13840 D40 0.00464 0.00000 0.00032 -0.00028 0.00005 0.00469 D41 1.46084 0.00002 0.00420 -0.00171 0.00239 1.46323 D42 -1.67932 0.00002 0.00412 -0.00159 0.00245 -1.67687 D43 0.19585 0.00002 0.02649 0.00488 0.03128 0.22713 D44 -1.89628 0.00004 0.02581 0.00316 0.02891 -1.86737 D45 2.39838 0.00003 0.01971 0.00189 0.02165 2.42003 D46 -0.05500 -0.00001 0.00084 -0.00002 0.00080 -0.05420 D47 3.08620 0.00000 0.00037 0.00031 0.00068 3.08688 D48 3.08523 0.00000 0.00091 -0.00013 0.00075 3.08597 D49 -0.05676 0.00000 0.00044 0.00019 0.00062 -0.05613 D50 0.49136 0.00000 -0.00815 -0.00040 -0.00855 0.48281 D51 1.83549 0.00000 0.00047 0.00107 0.00155 1.83704 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.089881 0.001800 NO RMS Displacement 0.013425 0.001200 NO Predicted change in Energy=-1.610551D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406761 -0.403120 -0.129799 2 6 0 0.058321 -0.560812 -0.132831 3 6 0 0.869354 0.663615 0.102986 4 6 0 0.152932 1.951201 0.094618 5 6 0 -1.190200 2.020689 0.024323 6 6 0 -1.994503 0.806594 -0.058978 7 1 0 -1.994035 -1.319997 -0.200350 8 1 0 0.767928 2.848617 0.160269 9 1 0 -1.720834 2.972047 0.025488 10 1 0 -3.077522 0.923551 -0.060631 11 6 0 2.192277 0.625122 0.331936 12 1 0 2.767540 -0.287919 0.370378 13 6 0 0.608897 -1.765119 -0.357550 14 1 0 0.027953 -2.659484 -0.530643 15 16 0 -1.819988 0.440438 -3.776612 16 8 0 -2.182967 1.798886 -3.810845 17 8 0 -2.438422 -0.792946 -3.501284 18 1 0 1.673746 -1.942099 -0.386235 19 1 0 2.790751 1.507018 0.504690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473548 0.000000 3 C 2.524443 1.487483 0.000000 4 C 2.832990 2.524063 1.473501 0.000000 5 C 2.438340 2.871873 2.467711 1.346764 0.000000 6 C 1.346797 2.467659 2.871994 2.438277 1.458722 7 H 1.091115 2.189312 3.496530 3.923928 3.443372 8 H 3.922653 3.494804 2.188104 1.089902 2.130308 9 H 3.393303 3.958731 3.470437 2.134925 1.089337 10 H 2.134544 3.470167 3.958808 3.393524 2.184701 11 C 3.771414 2.485200 1.343141 2.444122 3.671973 12 H 4.205739 2.769035 2.140100 3.453386 4.594902 13 C 2.443316 1.343126 2.485695 3.771391 4.208909 14 H 2.703750 2.136258 3.486034 4.654566 4.867844 15 S 3.765845 4.219915 4.725848 4.600135 4.164245 16 O 4.359062 4.911144 5.091520 4.553270 3.967783 17 O 3.547281 4.199296 5.104283 5.213057 4.680225 18 H 3.453077 2.140505 2.770583 4.207360 4.906570 19 H 4.655138 3.485474 2.136460 2.706205 4.042596 6 7 8 9 10 6 C 0.000000 7 H 2.131285 0.000000 8 H 3.442231 5.013564 0.000000 9 H 2.184311 4.306655 2.495464 0.000000 10 H 1.089317 2.495390 4.306062 2.458527 0.000000 11 C 4.208904 4.646722 2.646161 4.573227 5.292821 12 H 4.905034 4.905457 3.725648 5.558042 5.984829 13 C 3.671586 2.645392 4.645426 5.292929 4.572394 14 H 4.040606 2.447806 5.600366 5.922979 4.764769 15 S 3.739696 3.989871 5.291093 4.568899 3.952632 16 O 3.885443 4.774809 5.057615 4.038233 3.953548 17 O 3.821657 3.372155 6.078538 5.208476 3.897807 18 H 4.595482 3.724806 4.906132 5.986778 5.558103 19 H 4.868981 5.602077 2.451597 4.767636 5.924243 11 12 13 14 15 11 C 0.000000 12 H 1.079838 0.000000 13 C 2.948854 2.715094 0.000000 14 H 4.027031 3.733830 1.080438 0.000000 15 S 5.745654 6.226832 4.738559 4.853938 0.000000 16 O 6.138658 6.807709 5.694021 5.960282 1.406523 17 O 6.176396 6.507446 4.484901 4.288552 1.406947 18 H 2.715745 2.122536 1.079837 1.801146 5.420083 19 H 1.079701 1.800105 4.026267 5.105360 6.381697 16 17 18 19 16 O 0.000000 17 O 2.622723 0.000000 18 H 6.371590 5.285263 0.000000 19 H 6.591427 6.977242 3.733343 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.617145 0.466767 1.408994 2 6 0 -1.516824 0.885698 0.319766 3 6 0 -2.162815 -0.193303 -0.474626 4 6 0 -1.678502 -1.567185 -0.253051 5 6 0 -0.798257 -1.865643 0.721560 6 6 0 -0.276551 -0.822518 1.597679 7 1 0 -0.229448 1.259540 2.050659 8 1 0 -2.079895 -2.335233 -0.914013 9 1 0 -0.445426 -2.882302 0.890583 10 1 0 0.391598 -1.131883 2.400475 11 6 0 -3.155071 0.043312 -1.348392 12 1 0 -3.565363 1.023973 -1.538169 13 6 0 -1.712924 2.190359 0.067991 14 1 0 -1.247424 2.980730 0.638928 15 16 0 2.542138 0.223981 -0.626093 16 8 0 2.832554 -1.149703 -0.709502 17 8 0 2.666134 1.255757 0.322360 18 1 0 -2.347794 2.559872 -0.723494 19 1 0 -3.631418 -0.731756 -1.929871 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4070307 0.5619594 0.5040377 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 320.3188722481 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000626 0.000772 0.000273 Ang= 0.12 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) = -0.139229224224E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050949 0.000100094 -0.000059833 2 6 -0.000005099 0.000048816 0.000009971 3 6 -0.000052367 0.000016326 0.000010215 4 6 -0.000007027 -0.000034421 0.000009454 5 6 0.000007378 -0.000031028 -0.000010335 6 6 0.000018114 -0.000034685 0.000034239 7 1 0.000000914 -0.000010738 -0.000013200 8 1 0.000000162 0.000013169 0.000017332 9 1 0.000007297 -0.000006752 -0.000006697 10 1 0.000017068 -0.000004097 -0.000001750 11 6 0.000079092 0.000021350 -0.000002592 12 1 -0.000002116 -0.000005876 -0.000000052 13 6 -0.000000256 -0.000068041 -0.000007840 14 1 -0.000005203 0.000003935 0.000003617 15 16 0.000004015 -0.000026484 0.000047964 16 8 -0.000012068 -0.000005395 -0.000020906 17 8 -0.000000168 0.000014298 -0.000007371 18 1 0.000005843 0.000005730 0.000000702 19 1 -0.000004629 0.000003800 -0.000002918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100094 RMS 0.000027686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071818 RMS 0.000015699 Search for a local minimum. Step number 68 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 57 58 59 60 61 62 63 64 65 66 67 68 DE= -6.80D-07 DEPred=-1.61D-07 R= 4.23D+00 Trust test= 4.23D+00 RLast= 8.66D-02 DXMaxT set to 6.11D-01 ITU= 0 1 1 0 0 0 0 0 0 0 1 0 1 -1 -1 1 1 1 0 0 ITU= 0 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 0 0 -1 0 1 ITU= 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00005 0.00016 0.00027 0.00083 0.00124 Eigenvalues --- 0.00282 0.00812 0.01052 0.01641 0.01675 Eigenvalues --- 0.01973 0.01985 0.02199 0.02364 0.02522 Eigenvalues --- 0.02700 0.03189 0.04158 0.04396 0.04575 Eigenvalues --- 0.08710 0.10451 0.13300 0.14766 0.15795 Eigenvalues --- 0.15995 0.16029 0.16059 0.16085 0.17965 Eigenvalues --- 0.22615 0.24983 0.25200 0.30600 0.33533 Eigenvalues --- 0.33802 0.34116 0.35050 0.36510 0.37156 Eigenvalues --- 0.37168 0.37224 0.41472 0.42602 0.43566 Eigenvalues --- 0.47012 0.53299 0.56715 0.64768 0.74588 Eigenvalues --- 0.77990 Eigenvalue 1 is 4.72D-05 Eigenvector: D43 D44 D16 D14 D18 1 0.33079 0.32703 0.31742 0.31439 0.31106 D15 D13 D17 D45 D32 1 0.28645 0.28342 0.28008 0.26622 -0.16651 En-DIIS/RFO-DIIS IScMMF= 0 using points: 68 67 66 65 64 RFO step: Lambda=-4.77463031D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.36480 -0.02138 -0.59035 0.07786 0.16906 Iteration 1 RMS(Cart)= 0.00928712 RMS(Int)= 0.00005447 Iteration 2 RMS(Cart)= 0.00004760 RMS(Int)= 0.00002090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78460 0.00002 0.00007 -0.00001 0.00008 2.78468 R2 2.54508 -0.00007 -0.00014 0.00003 -0.00014 2.54493 R3 2.06191 0.00001 -0.00001 0.00003 0.00002 2.06193 R4 7.11642 -0.00004 -0.00363 -0.00870 -0.01231 7.10411 R5 2.81094 0.00002 0.00019 -0.00007 0.00014 2.81108 R6 2.53814 0.00005 -0.00001 0.00003 0.00002 2.53816 R7 2.78451 -0.00003 0.00010 -0.00009 0.00001 2.78452 R8 2.53817 0.00007 -0.00002 0.00004 0.00002 2.53819 R9 2.54502 -0.00002 -0.00003 0.00001 -0.00002 2.54499 R10 2.05962 0.00001 -0.00003 0.00004 0.00000 2.05962 R11 8.60443 0.00002 -0.00331 -0.00521 -0.00853 8.59591 R12 2.75659 -0.00003 -0.00015 0.00008 -0.00010 2.75648 R13 2.05855 -0.00001 -0.00001 -0.00001 -0.00002 2.05852 R14 2.05851 -0.00002 -0.00003 -0.00001 -0.00005 2.05847 R15 2.04060 0.00000 0.00000 0.00000 0.00001 2.04060 R16 2.04034 0.00000 0.00002 -0.00001 0.00001 2.04035 R17 2.04173 0.00000 0.00001 -0.00001 0.00001 2.04174 R18 2.04060 0.00000 0.00000 0.00000 -0.00001 2.04059 R19 2.65794 -0.00001 0.00003 -0.00004 0.00002 2.65796 R20 2.65874 -0.00001 -0.00001 0.00001 0.00000 2.65874 A1 2.12954 0.00001 -0.00012 -0.00003 -0.00011 2.12943 A2 2.03206 -0.00001 0.00027 -0.00016 0.00012 2.03218 A3 1.70225 0.00000 -0.00643 -0.00289 -0.00932 1.69293 A4 2.12151 0.00000 -0.00016 0.00019 -0.00001 2.12150 A5 1.37131 0.00002 0.00390 0.00360 0.00748 1.37879 A6 1.63740 -0.00001 0.00196 -0.00076 0.00122 1.63863 A7 2.04170 0.00000 -0.00004 -0.00011 -0.00014 2.04156 A8 2.09886 -0.00003 0.00006 0.00002 0.00008 2.09894 A9 2.14254 0.00003 -0.00002 0.00008 0.00006 2.14260 A10 2.04126 -0.00003 -0.00010 -0.00019 -0.00029 2.04096 A11 2.14178 0.00004 -0.00001 0.00012 0.00011 2.14189 A12 2.10006 -0.00001 0.00011 0.00007 0.00018 2.10024 A13 2.12972 0.00001 -0.00020 0.00003 -0.00015 2.12957 A14 2.03176 0.00000 0.00009 0.00002 0.00009 2.03185 A15 1.79781 0.00000 -0.00388 -0.00235 -0.00630 1.79151 A16 2.12164 0.00000 0.00011 -0.00005 0.00006 2.12170 A17 0.98282 0.00000 0.00841 0.00214 0.01057 0.99340 A18 1.94839 0.00000 -0.00376 0.00062 -0.00314 1.94525 A19 2.10589 0.00002 0.00017 -0.00007 0.00013 2.10602 A20 2.13035 -0.00001 -0.00008 0.00000 -0.00010 2.13025 A21 2.04694 -0.00001 -0.00009 0.00007 -0.00003 2.04691 A22 2.10594 -0.00001 0.00003 -0.00010 -0.00007 2.10587 A23 2.12967 0.00000 -0.00003 0.00003 0.00000 2.12968 A24 2.04757 0.00001 0.00000 0.00007 0.00007 2.04764 A25 2.15917 0.00000 0.00004 -0.00006 -0.00002 2.15916 A26 2.15294 -0.00001 0.00001 -0.00006 -0.00005 2.15289 A27 1.97104 0.00001 -0.00005 0.00011 0.00007 1.97111 A28 2.15151 0.00000 -0.00003 -0.00004 -0.00008 2.15143 A29 2.15992 0.00000 0.00002 -0.00005 -0.00003 2.15989 A30 1.97176 0.00001 0.00002 0.00009 0.00011 1.97187 A31 1.84236 -0.00001 0.00859 -0.00059 0.00804 1.85039 A32 1.22639 0.00001 -0.00297 0.00209 -0.00087 1.22552 A33 2.40090 -0.00001 0.00031 -0.00021 0.00010 2.40100 A34 1.44954 0.00000 -0.00342 0.00126 -0.00220 1.44734 D1 0.11915 -0.00001 0.00101 0.00208 0.00310 0.12224 D2 -3.00866 -0.00001 0.00112 0.00235 0.00348 -3.00518 D3 -3.03497 0.00000 0.00062 0.00216 0.00277 -3.03220 D4 0.12041 0.00000 0.00072 0.00243 0.00315 0.12356 D5 1.53626 0.00001 0.00168 0.00456 0.00621 1.54247 D6 -1.59154 0.00001 0.00179 0.00483 0.00659 -1.58495 D7 -0.00477 0.00001 -0.00013 0.00008 -0.00004 -0.00481 D8 3.13736 0.00000 0.00002 -0.00019 -0.00018 3.13718 D9 -3.13320 0.00000 0.00028 0.00000 0.00030 -3.13290 D10 0.00893 0.00000 0.00043 -0.00028 0.00016 0.00909 D11 -1.60689 0.00000 0.00511 0.00129 0.00642 -1.60047 D12 1.53524 -0.00001 0.00526 0.00102 0.00628 1.54152 D13 -1.91774 -0.00001 0.00809 0.00115 0.00928 -1.90846 D14 1.99947 0.00000 0.00981 0.00118 0.01101 2.01048 D15 0.19854 -0.00001 0.00913 0.00169 0.01082 0.20935 D16 -2.16744 0.00000 0.01085 0.00172 0.01255 -2.15490 D17 2.31804 0.00000 0.00835 0.00187 0.01025 2.32830 D18 -0.04794 0.00001 0.01007 0.00190 0.01198 -0.03596 D19 -0.17240 0.00001 -0.00131 -0.00316 -0.00447 -0.17687 D20 2.95518 0.00001 -0.00142 -0.00323 -0.00464 2.95054 D21 2.95502 0.00001 -0.00141 -0.00344 -0.00486 2.95017 D22 -0.20058 0.00001 -0.00152 -0.00351 -0.00503 -0.20561 D23 -0.01363 0.00000 -0.00010 -0.00038 -0.00048 -0.01411 D24 3.12596 0.00000 -0.00002 -0.00038 -0.00040 3.12556 D25 -3.14061 0.00000 0.00001 -0.00009 -0.00008 -3.14069 D26 -0.00102 0.00000 0.00009 -0.00009 0.00000 -0.00102 D27 0.12370 0.00000 0.00079 0.00231 0.00310 0.12680 D28 -3.02998 -0.00001 0.00070 0.00209 0.00280 -3.02718 D29 -0.89205 0.00000 -0.00691 0.00117 -0.00571 -0.89776 D30 -3.00424 -0.00001 0.00090 0.00238 0.00326 -3.00097 D31 0.12527 -0.00001 0.00080 0.00216 0.00297 0.12823 D32 2.26320 -0.00001 -0.00680 0.00123 -0.00554 2.25766 D33 -0.00814 0.00000 0.00000 -0.00028 -0.00028 -0.00841 D34 -3.14116 0.00000 0.00006 -0.00019 -0.00014 -3.14130 D35 3.11899 0.00000 -0.00011 -0.00035 -0.00046 3.11854 D36 -0.01403 0.00000 -0.00006 -0.00027 -0.00032 -0.01435 D37 -0.00951 0.00000 0.00010 -0.00016 -0.00005 -0.00957 D38 3.13357 0.00000 0.00011 -0.00013 -0.00001 3.13357 D39 -3.13840 0.00000 0.00019 0.00007 0.00026 -3.13814 D40 0.00469 0.00000 0.00021 0.00009 0.00031 0.00499 D41 1.46323 0.00000 0.00068 -0.00195 -0.00132 1.46191 D42 -1.67687 0.00000 0.00069 -0.00192 -0.00128 -1.67815 D43 0.22713 0.00001 0.01433 0.00232 0.01658 0.24371 D44 -1.86737 0.00001 0.01304 0.00105 0.01405 -1.85332 D45 2.42003 0.00001 0.00966 0.00117 0.01085 2.43087 D46 -0.05420 -0.00001 -0.00046 -0.00112 -0.00160 -0.05579 D47 3.08688 0.00000 -0.00061 -0.00086 -0.00146 3.08542 D48 3.08597 -0.00001 -0.00048 -0.00114 -0.00164 3.08433 D49 -0.05613 0.00000 -0.00062 -0.00088 -0.00151 -0.05764 D50 0.48281 0.00000 -0.00362 -0.00053 -0.00421 0.47861 D51 1.83704 0.00001 0.00109 0.00193 0.00302 1.84006 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.053452 0.001800 NO RMS Displacement 0.009292 0.001200 NO Predicted change in Energy=-2.532039D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409495 -0.401926 -0.125607 2 6 0 0.055657 -0.559088 -0.135527 3 6 0 0.867143 0.664896 0.101512 4 6 0 0.150627 1.952447 0.095263 5 6 0 -1.192729 2.021646 0.029344 6 6 0 -1.997169 0.807518 -0.051176 7 1 0 -1.996874 -1.318878 -0.194431 8 1 0 0.765692 2.849955 0.159033 9 1 0 -1.723457 2.972934 0.032081 10 1 0 -3.080188 0.924216 -0.047895 11 6 0 2.190172 0.625926 0.329833 12 1 0 2.765267 -0.287273 0.367107 13 6 0 0.605780 -1.762213 -0.367629 14 1 0 0.024406 -2.656138 -0.541574 15 16 0 -1.805728 0.428667 -3.770560 16 8 0 -2.154682 1.790226 -3.822701 17 8 0 -2.439353 -0.795689 -3.489543 18 1 0 1.670573 -1.938508 -0.401912 19 1 0 2.788827 1.507564 0.503315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473591 0.000000 3 C 2.524435 1.487559 0.000000 4 C 2.832992 2.523905 1.473507 0.000000 5 C 2.438175 2.871557 2.467600 1.346752 0.000000 6 C 1.346721 2.467554 2.871922 2.438306 1.458668 7 H 1.091124 2.189438 3.496503 3.923934 3.443229 8 H 3.922651 3.494637 2.188168 1.089904 2.130336 9 H 3.393099 3.958348 3.470312 2.134848 1.089324 10 H 2.134457 3.470072 3.958660 3.393512 2.184678 11 C 3.771141 2.485351 1.343151 2.444264 3.671832 12 H 4.205300 2.769207 2.140103 3.453489 4.594662 13 C 2.443417 1.343136 2.485812 3.770959 4.208302 14 H 2.703806 2.136228 3.486120 4.654090 4.867137 15 S 3.759331 4.201652 4.710943 4.592800 4.165647 16 O 4.362264 4.898993 5.079098 4.548759 3.977079 17 O 3.540017 4.186941 5.095282 5.206830 4.676966 18 H 3.453150 2.140493 2.770677 4.206775 4.905843 19 H 4.654847 3.485597 2.136447 2.706386 4.042489 6 7 8 9 10 6 C 0.000000 7 H 2.131217 0.000000 8 H 3.442257 5.013570 0.000000 9 H 2.184233 4.306474 2.495417 0.000000 10 H 1.089293 2.495298 4.306052 2.458528 0.000000 11 C 4.208558 4.646340 2.646624 4.573138 5.292291 12 H 4.904520 4.904847 3.726095 5.557862 5.984085 13 C 3.671376 2.645818 4.644893 5.292138 4.572252 14 H 4.040318 2.448335 5.599769 5.922039 4.764573 15 S 3.743527 3.984865 5.283610 4.576039 3.965860 16 O 3.900632 4.780772 5.050328 4.055132 3.981921 17 O 3.819446 3.365602 6.072490 5.207385 3.900472 18 H 4.595215 3.725206 4.905389 5.985820 5.557899 19 H 4.868601 5.601657 2.452267 4.767606 5.923636 11 12 13 14 15 11 C 0.000000 12 H 1.079841 0.000000 13 C 2.949569 2.716370 0.000000 14 H 4.027634 3.734909 1.080442 0.000000 15 S 5.728817 6.207000 4.711185 4.826154 0.000000 16 O 6.121837 6.787959 5.672522 5.940065 1.406531 17 O 6.167749 6.497715 4.466918 4.268712 1.406947 18 H 2.716939 2.125164 1.079833 1.801212 5.388504 19 H 1.079708 1.800152 4.026870 5.105902 6.367100 16 17 18 19 16 O 0.000000 17 O 2.622783 0.000000 18 H 6.343329 5.266022 0.000000 19 H 6.575149 6.970061 3.734346 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.616163 0.460388 1.414926 2 6 0 -1.506580 0.887199 0.321098 3 6 0 -2.157217 -0.186302 -0.477088 4 6 0 -1.681070 -1.563329 -0.257313 5 6 0 -0.807252 -1.869070 0.720800 6 6 0 -0.284580 -0.831311 1.602606 7 1 0 -0.227383 1.249308 2.060686 8 1 0 -2.083256 -2.327404 -0.922389 9 1 0 -0.460462 -2.888009 0.888512 10 1 0 0.376826 -1.146599 2.408643 11 6 0 -3.146417 0.057868 -1.352257 12 1 0 -3.550958 1.041225 -1.540434 13 6 0 -1.690243 2.193518 0.068487 14 1 0 -1.221290 2.979789 0.642261 15 16 0 2.533463 0.224724 -0.623920 16 8 0 2.823587 -1.147242 -0.732861 17 8 0 2.665373 1.240630 0.340463 18 1 0 -2.317550 2.568468 -0.726459 19 1 0 -3.625873 -0.713223 -1.936475 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4030890 0.5639634 0.5064982 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 320.4218454244 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002391 0.000218 0.001487 Ang= -0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139231779989E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003490 0.000008928 -0.000062774 2 6 0.000021433 0.000039554 0.000018138 3 6 -0.000048382 -0.000023535 -0.000006084 4 6 0.000014552 -0.000041024 0.000024432 5 6 0.000011902 0.000043419 -0.000008245 6 6 -0.000026342 0.000002871 0.000028084 7 1 0.000013512 -0.000016596 -0.000010688 8 1 0.000001657 0.000009107 0.000009999 9 1 0.000004503 0.000003660 0.000002854 10 1 0.000002444 -0.000002794 -0.000005445 11 6 0.000024462 0.000005572 -0.000012134 12 1 -0.000004846 -0.000001968 -0.000000903 13 6 -0.000003909 -0.000016485 0.000007864 14 1 -0.000001277 0.000001364 0.000001501 15 16 0.000002713 0.000005431 0.000037661 16 8 -0.000008938 -0.000026839 -0.000018543 17 8 -0.000004270 0.000003620 -0.000004530 18 1 0.000001076 0.000003473 0.000000434 19 1 -0.000003777 0.000002240 -0.000001620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062774 RMS 0.000018771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000036337 RMS 0.000009024 Search for a local minimum. Step number 69 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 53 56 57 58 59 60 61 62 63 64 65 66 67 68 69 DE= -2.56D-07 DEPred=-2.53D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 4.85D-02 DXMaxT set to 6.11D-01 ITU= 0 0 1 1 0 0 0 0 0 0 0 1 0 1 -1 -1 1 1 1 0 ITU= 0 0 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 0 0 -1 0 ITU= 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00005 0.00017 0.00026 0.00079 0.00124 Eigenvalues --- 0.00281 0.00790 0.01047 0.01641 0.01673 Eigenvalues --- 0.01966 0.01973 0.02200 0.02357 0.02535 Eigenvalues --- 0.02647 0.03185 0.04128 0.04158 0.04468 Eigenvalues --- 0.08767 0.10422 0.13185 0.14837 0.15808 Eigenvalues --- 0.15996 0.16027 0.16059 0.16087 0.18113 Eigenvalues --- 0.22625 0.24888 0.25016 0.31388 0.33532 Eigenvalues --- 0.33784 0.34069 0.35675 0.36603 0.37153 Eigenvalues --- 0.37168 0.37226 0.41549 0.42456 0.43556 Eigenvalues --- 0.46994 0.53363 0.56913 0.65682 0.75080 Eigenvalues --- 0.77999 Eigenvalue 1 is 4.80D-05 Eigenvector: D43 D44 D16 D14 D18 1 0.32274 0.31506 0.30477 0.29923 0.29667 D15 D13 D17 D45 D32 1 0.27666 0.27112 0.26856 0.25366 -0.19073 En-DIIS/RFO-DIIS IScMMF= 0 using points: 69 68 67 66 65 RFO step: Lambda=-2.16874599D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.48782 -0.65561 -0.06923 0.14438 0.09263 Iteration 1 RMS(Cart)= 0.00291715 RMS(Int)= 0.00002519 Iteration 2 RMS(Cart)= 0.00000502 RMS(Int)= 0.00002482 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78468 0.00000 0.00002 0.00000 0.00001 2.78469 R2 2.54493 0.00002 -0.00005 0.00003 0.00002 2.54496 R3 2.06193 0.00001 0.00004 -0.00001 0.00002 2.06195 R4 7.10411 -0.00003 -0.00485 -0.00304 -0.00789 7.09621 R5 2.81108 -0.00004 0.00001 -0.00009 -0.00011 2.81097 R6 2.53816 0.00001 0.00006 -0.00002 0.00003 2.53819 R7 2.78452 -0.00001 -0.00006 0.00001 -0.00007 2.78446 R8 2.53819 0.00001 0.00006 -0.00001 0.00004 2.53823 R9 2.54499 0.00000 -0.00001 0.00000 0.00000 2.54499 R10 2.05962 0.00001 0.00005 0.00000 0.00005 2.05967 R11 8.59591 0.00002 -0.01095 -0.00186 -0.01281 8.58310 R12 2.75648 0.00002 -0.00005 0.00006 0.00006 2.75654 R13 2.05852 0.00000 0.00000 0.00001 0.00000 2.05853 R14 2.05847 0.00000 0.00000 -0.00002 -0.00003 2.05844 R15 2.04060 0.00000 0.00000 -0.00001 0.00000 2.04060 R16 2.04035 0.00000 -0.00001 0.00001 0.00000 2.04035 R17 2.04174 0.00000 -0.00002 0.00001 0.00000 2.04174 R18 2.04059 0.00000 0.00001 -0.00001 0.00000 2.04059 R19 2.65796 -0.00002 0.00003 -0.00001 0.00000 2.65796 R20 2.65874 0.00000 0.00001 0.00000 0.00001 2.65876 A1 2.12943 0.00000 0.00011 -0.00006 0.00004 2.12947 A2 2.03218 -0.00001 -0.00013 -0.00004 -0.00018 2.03201 A3 1.69293 0.00000 0.00021 -0.00199 -0.00176 1.69117 A4 2.12150 0.00001 0.00002 0.00010 0.00015 2.12164 A5 1.37879 0.00001 -0.00006 0.00185 0.00180 1.38059 A6 1.63863 -0.00001 0.00019 0.00008 0.00024 1.63886 A7 2.04156 0.00000 0.00007 0.00001 0.00011 2.04167 A8 2.09894 -0.00001 -0.00013 0.00001 -0.00013 2.09881 A9 2.14260 0.00001 0.00006 -0.00002 0.00002 2.14262 A10 2.04096 0.00001 -0.00002 0.00002 0.00004 2.04100 A11 2.14189 0.00000 0.00010 -0.00005 0.00003 2.14192 A12 2.10024 -0.00001 -0.00007 0.00003 -0.00006 2.10018 A13 2.12957 0.00001 0.00013 -0.00003 0.00010 2.12966 A14 2.03185 0.00000 -0.00002 0.00006 0.00003 2.03188 A15 1.79151 -0.00001 -0.00020 -0.00137 -0.00150 1.79001 A16 2.12170 -0.00001 -0.00011 -0.00002 -0.00013 2.12157 A17 0.99340 0.00000 -0.00018 0.00074 0.00054 0.99394 A18 1.94525 0.00001 0.00024 0.00064 0.00089 1.94614 A19 2.10602 -0.00001 0.00002 -0.00002 -0.00002 2.10600 A20 2.13025 0.00000 -0.00004 0.00002 -0.00001 2.13024 A21 2.04691 0.00001 0.00002 0.00000 0.00003 2.04694 A22 2.10587 -0.00001 -0.00007 0.00001 -0.00004 2.10583 A23 2.12968 0.00000 0.00002 0.00002 0.00004 2.12972 A24 2.04764 0.00001 0.00004 -0.00004 0.00000 2.04764 A25 2.15916 0.00000 -0.00004 0.00000 -0.00004 2.15912 A26 2.15289 0.00000 -0.00004 0.00000 -0.00004 2.15285 A27 1.97111 0.00001 0.00008 0.00000 0.00008 1.97119 A28 2.15143 0.00000 -0.00001 0.00000 -0.00001 2.15141 A29 2.15989 0.00000 -0.00005 0.00000 -0.00005 2.15984 A30 1.97187 0.00000 0.00007 0.00000 0.00007 1.97193 A31 1.85039 0.00001 -0.00224 -0.00104 -0.00330 1.84709 A32 1.22552 0.00000 0.00281 0.00110 0.00389 1.22941 A33 2.40100 0.00000 -0.00023 0.00004 -0.00024 2.40077 A34 1.44734 -0.00001 0.00194 -0.00019 0.00182 1.44916 D1 0.12224 -0.00001 -0.00154 0.00033 -0.00120 0.12104 D2 -3.00518 -0.00001 -0.00172 0.00038 -0.00135 -3.00653 D3 -3.03220 0.00000 -0.00119 0.00035 -0.00083 -3.03303 D4 0.12356 0.00000 -0.00137 0.00039 -0.00098 0.12259 D5 1.54247 0.00000 -0.00149 0.00129 -0.00015 1.54231 D6 -1.58495 0.00000 -0.00167 0.00133 -0.00030 -1.58526 D7 -0.00481 0.00001 0.00037 0.00001 0.00038 -0.00443 D8 3.13718 0.00000 0.00017 0.00007 0.00025 3.13743 D9 -3.13290 0.00000 0.00001 0.00000 -0.00001 -3.13291 D10 0.00909 0.00000 -0.00020 0.00006 -0.00014 0.00895 D11 -1.60047 0.00000 0.00017 0.00123 0.00136 -1.59910 D12 1.54152 -0.00001 -0.00004 0.00129 0.00124 1.54276 D13 -1.90846 0.00000 0.00008 -0.00290 -0.00289 -1.91135 D14 2.01048 0.00000 -0.00026 -0.00323 -0.00354 2.00694 D15 0.20935 0.00000 0.00008 -0.00261 -0.00254 0.20681 D16 -2.15490 0.00000 -0.00026 -0.00294 -0.00319 -2.15808 D17 2.32830 0.00001 0.00012 -0.00260 -0.00251 2.32579 D18 -0.03596 0.00001 -0.00022 -0.00293 -0.00315 -0.03911 D19 -0.17687 0.00001 0.00194 -0.00043 0.00151 -0.17536 D20 2.95054 0.00001 0.00228 -0.00043 0.00184 2.95239 D21 2.95017 0.00001 0.00212 -0.00047 0.00167 2.95183 D22 -0.20561 0.00001 0.00247 -0.00048 0.00200 -0.20361 D23 -0.01411 0.00000 0.00010 0.00005 0.00016 -0.01396 D24 3.12556 0.00000 0.00020 0.00002 0.00022 3.12578 D25 -3.14069 0.00000 -0.00009 0.00009 0.00000 -3.14069 D26 -0.00102 0.00000 0.00000 0.00006 0.00006 -0.00096 D27 0.12680 0.00000 -0.00130 0.00018 -0.00111 0.12568 D28 -3.02718 0.00000 -0.00116 0.00027 -0.00089 -3.02807 D29 -0.89776 0.00000 -0.00093 0.00012 -0.00085 -0.89860 D30 -3.00097 -0.00001 -0.00164 0.00019 -0.00144 -3.00241 D31 0.12823 -0.00001 -0.00150 0.00028 -0.00121 0.12702 D32 2.25766 0.00000 -0.00127 0.00013 -0.00117 2.25649 D33 -0.00841 0.00000 -0.00010 0.00001 -0.00009 -0.00850 D34 -3.14130 0.00000 -0.00015 0.00004 -0.00010 -3.14140 D35 3.11854 0.00000 0.00026 0.00000 0.00026 3.11879 D36 -0.01435 0.00000 0.00021 0.00004 0.00024 -0.01411 D37 -0.00957 0.00000 0.00012 0.00017 0.00028 -0.00929 D38 3.13357 0.00000 0.00022 0.00017 0.00038 3.13394 D39 -3.13814 0.00000 -0.00003 0.00007 0.00005 -3.13809 D40 0.00499 0.00000 0.00008 0.00008 0.00014 0.00514 D41 1.46191 -0.00002 -0.00036 -0.00119 -0.00149 1.46042 D42 -1.67815 -0.00002 -0.00026 -0.00119 -0.00139 -1.67954 D43 0.24371 0.00000 -0.00086 -0.00192 -0.00269 0.24102 D44 -1.85332 -0.00002 -0.00109 -0.00265 -0.00367 -1.85699 D45 2.43087 0.00000 -0.00074 -0.00238 -0.00312 2.42776 D46 -0.05579 0.00000 0.00039 -0.00028 0.00012 -0.05567 D47 3.08542 0.00000 0.00058 -0.00033 0.00024 3.08566 D48 3.08433 0.00000 0.00028 -0.00028 0.00003 3.08436 D49 -0.05764 0.00000 0.00048 -0.00034 0.00015 -0.05749 D50 0.47861 0.00000 0.00048 0.00142 0.00195 0.48056 D51 1.84006 0.00001 0.00225 0.00195 0.00422 1.84428 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.012752 0.001800 NO RMS Displacement 0.002918 0.001200 NO Predicted change in Energy=-4.919874D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410650 -0.401163 -0.125795 2 6 0 0.054476 -0.558604 -0.135929 3 6 0 0.866342 0.665176 0.100514 4 6 0 0.149952 1.952764 0.095932 5 6 0 -1.193424 2.022275 0.030731 6 6 0 -1.998131 0.808322 -0.050304 7 1 0 -1.998057 -1.318083 -0.195011 8 1 0 0.765122 2.850200 0.160113 9 1 0 -1.723949 2.973676 0.034358 10 1 0 -3.081114 0.925218 -0.046633 11 6 0 2.189786 0.626087 0.326538 12 1 0 2.764913 -0.287150 0.362292 13 6 0 0.604178 -1.762031 -0.367564 14 1 0 0.022473 -2.655824 -0.541074 15 16 0 -1.800364 0.427347 -3.767617 16 8 0 -2.152093 1.788329 -3.815991 17 8 0 -2.432606 -0.799251 -3.493307 18 1 0 1.668920 -1.938661 -0.401796 19 1 0 2.788695 1.507656 0.499474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473596 0.000000 3 C 2.524477 1.487504 0.000000 4 C 2.832951 2.523855 1.473471 0.000000 5 C 2.438184 2.871579 2.467635 1.346753 0.000000 6 C 1.346732 2.467593 2.872010 2.438318 1.458699 7 H 1.091137 2.189336 3.496488 3.923905 3.443311 8 H 3.922638 3.494654 2.188180 1.089929 2.130282 9 H 3.393132 3.958383 3.470325 2.134844 1.089327 10 H 2.134480 3.470105 3.958747 3.393518 2.184695 11 C 3.771337 2.485340 1.343175 2.444212 3.671914 12 H 4.205539 2.769184 2.140100 3.453431 4.594759 13 C 2.443347 1.343155 2.485792 3.771055 4.208443 14 H 2.703662 2.136234 3.486084 4.654149 4.867235 15 S 3.755153 4.195437 4.704287 4.588861 4.164087 16 O 4.354442 4.890797 5.070644 4.541981 3.971278 17 O 3.541610 4.185149 5.093441 5.208245 4.681391 18 H 3.453089 2.140484 2.770634 4.206921 4.906028 19 H 4.655002 3.485559 2.136442 2.706276 4.042502 6 7 8 9 10 6 C 0.000000 7 H 2.131323 0.000000 8 H 3.442254 5.013568 0.000000 9 H 2.184285 4.306616 2.495303 0.000000 10 H 1.089279 2.495481 4.306023 2.458584 0.000000 11 C 4.208784 4.646487 2.646516 4.573168 5.292553 12 H 4.904782 4.905028 3.725991 5.557914 5.984404 13 C 3.671428 2.645467 4.645108 5.292319 4.572273 14 H 4.040297 2.447826 5.599955 5.922194 4.764512 15 S 3.742015 3.981096 5.280058 4.576533 3.966601 16 O 3.894165 4.773366 5.044514 4.051364 3.976947 17 O 3.824569 3.367013 6.073832 5.213597 3.908186 18 H 4.595294 3.724862 4.905689 5.986054 5.557946 19 H 4.868781 5.601795 2.452027 4.767547 5.923860 11 12 13 14 15 11 C 0.000000 12 H 1.079839 0.000000 13 C 2.949413 2.716016 0.000000 14 H 4.027521 3.734657 1.080440 0.000000 15 S 5.720394 6.197453 4.704845 4.820711 0.000000 16 O 6.112550 6.778098 5.665134 5.933322 1.406529 17 O 6.163546 6.491694 4.463101 4.264968 1.406953 18 H 2.716561 2.124270 1.079836 1.801252 5.381698 19 H 1.079706 1.800198 4.026751 5.105809 6.358821 16 17 18 19 16 O 0.000000 17 O 2.622666 0.000000 18 H 6.336191 5.261008 0.000000 19 H 6.566079 6.966067 3.734071 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.613940 0.456106 1.416920 2 6 0 -1.503356 0.886936 0.323847 3 6 0 -2.154733 -0.183472 -0.477778 4 6 0 -1.681617 -1.561885 -0.260397 5 6 0 -0.808997 -1.871471 0.717578 6 6 0 -0.284841 -0.836620 1.601967 7 1 0 -0.224133 1.243016 2.064533 8 1 0 -2.084859 -2.323839 -0.927306 9 1 0 -0.464244 -2.891444 0.883209 10 1 0 0.375631 -1.154906 2.407573 11 6 0 -3.141822 0.064586 -1.354273 12 1 0 -3.544003 1.049176 -1.541044 13 6 0 -1.685576 2.194215 0.075086 14 1 0 -1.216045 2.978262 0.651421 15 16 0 2.529535 0.224592 -0.624194 16 8 0 2.816825 -1.148062 -0.731955 17 8 0 2.666715 1.241569 0.338332 18 1 0 -2.312229 2.572147 -0.718965 19 1 0 -3.621699 -0.704301 -1.941040 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4017786 0.5651512 0.5073967 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 320.4795588551 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001098 -0.000081 0.000421 Ang= -0.14 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) = -0.139233434025E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004868 0.000015383 -0.000042373 2 6 0.000006293 0.000001806 0.000009900 3 6 -0.000012542 -0.000009485 -0.000007617 4 6 0.000005551 -0.000007094 0.000018970 5 6 -0.000000471 0.000017354 -0.000003773 6 6 -0.000000346 0.000002190 0.000013872 7 1 0.000003314 -0.000001009 -0.000010587 8 1 0.000002488 -0.000000310 0.000010072 9 1 0.000001442 -0.000000899 0.000006904 10 1 -0.000002720 -0.000001017 -0.000006161 11 6 0.000003300 0.000005300 -0.000010687 12 1 0.000000374 0.000000104 0.000000022 13 6 -0.000003569 -0.000002975 0.000011653 14 1 0.000001757 -0.000001744 -0.000000905 15 16 0.000002970 -0.000000212 0.000032944 16 8 -0.000009880 -0.000006463 -0.000022223 17 8 -0.000003539 -0.000008107 0.000000840 18 1 0.000000569 -0.000002399 -0.000000883 19 1 0.000000140 -0.000000422 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042373 RMS 0.000010188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030087 RMS 0.000005561 Search for a local minimum. Step number 70 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 53 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 DE= -1.65D-07 DEPred=-4.92D-08 R= 3.36D+00 Trust test= 3.36D+00 RLast= 2.01D-02 DXMaxT set to 6.11D-01 ITU= 0 0 0 1 1 0 0 0 0 0 0 0 1 0 1 -1 -1 1 1 1 ITU= 0 0 0 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 0 0 -1 ITU= 0 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00005 0.00018 0.00024 0.00071 0.00124 Eigenvalues --- 0.00257 0.00747 0.01047 0.01563 0.01654 Eigenvalues --- 0.01934 0.01973 0.02180 0.02261 0.02417 Eigenvalues --- 0.02634 0.02851 0.03238 0.04157 0.04445 Eigenvalues --- 0.08578 0.10582 0.13155 0.14705 0.15810 Eigenvalues --- 0.15996 0.16026 0.16061 0.16077 0.17935 Eigenvalues --- 0.22765 0.24560 0.24995 0.30939 0.33510 Eigenvalues --- 0.33814 0.34133 0.35235 0.36559 0.37152 Eigenvalues --- 0.37168 0.37225 0.41581 0.42387 0.43463 Eigenvalues --- 0.46966 0.53335 0.56899 0.65637 0.75663 Eigenvalues --- 0.78061 Eigenvalue 1 is 5.49D-05 Eigenvector: D43 D44 D16 D14 D18 1 0.32668 0.32355 0.31185 0.30847 0.30475 D15 D13 D17 D45 D32 1 0.28167 0.27829 0.27457 0.26166 -0.17640 En-DIIS/RFO-DIIS IScMMF= 0 using points: 70 69 68 67 66 RFO step: Lambda=-1.47226388D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.72913 -0.39943 -0.50286 0.20199 -0.02883 Iteration 1 RMS(Cart)= 0.00394704 RMS(Int)= 0.00000921 Iteration 2 RMS(Cart)= 0.00000548 RMS(Int)= 0.00000853 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78469 0.00000 0.00003 0.00004 0.00005 2.78475 R2 2.54496 0.00001 -0.00001 -0.00003 -0.00004 2.54492 R3 2.06195 0.00000 0.00002 0.00000 0.00002 2.06197 R4 7.09621 -0.00003 -0.00940 -0.00155 -0.01095 7.08527 R5 2.81097 -0.00001 -0.00005 0.00002 -0.00004 2.81094 R6 2.53819 0.00000 0.00002 0.00000 0.00002 2.53821 R7 2.78446 0.00000 -0.00005 0.00002 -0.00003 2.78443 R8 2.53823 0.00000 0.00003 0.00000 0.00003 2.53826 R9 2.54499 0.00000 0.00000 -0.00001 -0.00001 2.54498 R10 2.05967 0.00000 0.00003 0.00000 0.00003 2.05970 R11 8.58310 0.00002 -0.00857 0.00105 -0.00751 8.57559 R12 2.75654 0.00000 0.00003 -0.00003 0.00001 2.75655 R13 2.05853 0.00000 0.00000 0.00000 -0.00001 2.05852 R14 2.05844 0.00000 -0.00003 0.00000 -0.00003 2.05841 R15 2.04060 0.00000 0.00000 0.00000 -0.00001 2.04059 R16 2.04035 0.00000 0.00000 0.00000 0.00000 2.04034 R17 2.04174 0.00000 0.00000 0.00001 0.00001 2.04175 R18 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R19 2.65796 0.00000 0.00001 0.00000 0.00001 2.65796 R20 2.65876 0.00001 0.00002 0.00000 0.00002 2.65877 A1 2.12947 0.00001 -0.00003 0.00000 -0.00002 2.12945 A2 2.03201 0.00000 -0.00013 0.00001 -0.00013 2.03188 A3 1.69117 0.00001 -0.00286 0.00008 -0.00278 1.68839 A4 2.12164 0.00000 0.00015 -0.00001 0.00015 2.12180 A5 1.38059 0.00001 0.00315 0.00056 0.00372 1.38432 A6 1.63886 -0.00001 -0.00027 -0.00064 -0.00092 1.63795 A7 2.04167 -0.00001 -0.00002 -0.00001 -0.00003 2.04163 A8 2.09881 0.00000 -0.00004 0.00001 -0.00002 2.09880 A9 2.14262 0.00001 0.00005 0.00000 0.00005 2.14267 A10 2.04100 0.00000 -0.00010 -0.00002 -0.00012 2.04088 A11 2.14192 0.00000 0.00007 0.00000 0.00007 2.14199 A12 2.10018 -0.00001 0.00004 0.00002 0.00006 2.10024 A13 2.12966 0.00000 0.00001 0.00000 0.00001 2.12968 A14 2.03188 0.00000 0.00005 0.00001 0.00007 2.03195 A15 1.79001 -0.00001 -0.00214 -0.00042 -0.00254 1.78747 A16 2.12157 0.00000 -0.00006 -0.00001 -0.00008 2.12149 A17 0.99394 0.00000 0.00110 -0.00035 0.00074 0.99467 A18 1.94614 0.00001 0.00118 0.00075 0.00193 1.94807 A19 2.10600 -0.00001 0.00000 0.00001 0.00000 2.10600 A20 2.13024 0.00000 -0.00001 -0.00002 -0.00002 2.13022 A21 2.04694 0.00000 0.00001 0.00001 0.00002 2.04697 A22 2.10583 0.00000 -0.00006 0.00000 -0.00006 2.10577 A23 2.12972 0.00000 0.00006 -0.00002 0.00004 2.12976 A24 2.04764 0.00000 0.00001 0.00002 0.00002 2.04766 A25 2.15912 0.00000 -0.00004 -0.00001 -0.00005 2.15907 A26 2.15285 0.00000 -0.00004 0.00000 -0.00004 2.15281 A27 1.97119 0.00000 0.00008 0.00001 0.00009 1.97128 A28 2.15141 0.00000 -0.00003 0.00000 -0.00003 2.15138 A29 2.15984 0.00000 -0.00004 0.00000 -0.00004 2.15980 A30 1.97193 0.00000 0.00007 0.00000 0.00007 1.97200 A31 1.84709 0.00001 -0.00235 -0.00078 -0.00314 1.84395 A32 1.22941 0.00000 0.00318 -0.00046 0.00271 1.23211 A33 2.40077 0.00000 -0.00018 0.00000 -0.00017 2.40059 A34 1.44916 -0.00001 0.00113 0.00032 0.00147 1.45063 D1 0.12104 -0.00001 0.00088 0.00010 0.00097 0.12201 D2 -3.00653 -0.00001 0.00098 0.00011 0.00109 -3.00544 D3 -3.03303 -0.00001 0.00102 0.00013 0.00115 -3.03188 D4 0.12259 0.00000 0.00112 0.00015 0.00127 0.12385 D5 1.54231 0.00000 0.00283 0.00081 0.00365 1.54597 D6 -1.58526 0.00000 0.00293 0.00083 0.00377 -1.58149 D7 -0.00443 0.00000 0.00020 -0.00002 0.00017 -0.00426 D8 3.13743 0.00000 0.00005 -0.00003 0.00002 3.13745 D9 -3.13291 0.00000 0.00005 -0.00006 -0.00001 -3.13292 D10 0.00895 0.00000 -0.00010 -0.00006 -0.00016 0.00879 D11 -1.59910 -0.00001 0.00165 -0.00047 0.00118 -1.59792 D12 1.54276 -0.00001 0.00150 -0.00047 0.00103 1.54379 D13 -1.91135 0.00000 -0.00269 -0.00084 -0.00354 -1.91489 D14 2.00694 0.00000 -0.00317 -0.00099 -0.00415 2.00279 D15 0.20681 0.00000 -0.00220 -0.00084 -0.00305 0.20376 D16 -2.15808 0.00000 -0.00267 -0.00099 -0.00366 -2.16175 D17 2.32579 0.00000 -0.00210 -0.00075 -0.00286 2.32292 D18 -0.03911 0.00000 -0.00258 -0.00090 -0.00348 -0.04259 D19 -0.17536 0.00001 -0.00140 -0.00010 -0.00149 -0.17685 D20 2.95239 0.00001 -0.00129 -0.00007 -0.00136 2.95103 D21 2.95183 0.00001 -0.00150 -0.00012 -0.00162 2.95022 D22 -0.20361 0.00001 -0.00139 -0.00009 -0.00148 -0.20509 D23 -0.01396 0.00000 -0.00011 0.00001 -0.00010 -0.01406 D24 3.12578 0.00000 -0.00010 -0.00001 -0.00012 3.12566 D25 -3.14069 0.00000 0.00000 0.00002 0.00003 -3.14066 D26 -0.00096 0.00000 0.00001 0.00000 0.00001 -0.00095 D27 0.12568 0.00000 0.00094 0.00004 0.00097 0.12666 D28 -3.02807 0.00000 0.00093 0.00007 0.00099 -3.02708 D29 -0.89860 0.00000 0.00091 0.00071 0.00162 -0.89699 D30 -3.00241 0.00000 0.00083 0.00001 0.00084 -3.00157 D31 0.12702 0.00000 0.00082 0.00004 0.00086 0.12788 D32 2.25649 0.00000 0.00080 0.00069 0.00149 2.25797 D33 -0.00850 0.00000 -0.00018 -0.00002 -0.00020 -0.00870 D34 -3.14140 0.00000 -0.00012 -0.00002 -0.00014 -3.14154 D35 3.11879 0.00000 -0.00007 0.00001 -0.00006 3.11873 D36 -0.01411 0.00000 -0.00001 0.00000 0.00000 -0.01412 D37 -0.00929 0.00000 0.00013 0.00004 0.00017 -0.00912 D38 3.13394 0.00000 0.00020 0.00004 0.00024 3.13418 D39 -3.13809 0.00000 0.00014 0.00001 0.00015 -3.13795 D40 0.00514 0.00000 0.00021 0.00001 0.00022 0.00536 D41 1.46042 -0.00001 -0.00206 -0.00079 -0.00283 1.45758 D42 -1.67954 -0.00001 -0.00199 -0.00079 -0.00276 -1.68230 D43 0.24102 0.00000 -0.00183 -0.00086 -0.00267 0.23836 D44 -1.85699 -0.00001 -0.00303 -0.00117 -0.00417 -1.86117 D45 2.42776 0.00000 -0.00244 -0.00070 -0.00315 2.42461 D46 -0.05567 0.00000 -0.00074 -0.00005 -0.00078 -0.05646 D47 3.08566 0.00000 -0.00059 -0.00004 -0.00064 3.08503 D48 3.08436 0.00000 -0.00080 -0.00005 -0.00085 3.08351 D49 -0.05749 0.00000 -0.00066 -0.00005 -0.00070 -0.05820 D50 0.48056 0.00000 0.00152 0.00028 0.00185 0.48241 D51 1.84428 0.00000 0.00374 -0.00122 0.00253 1.84680 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.014721 0.001800 NO RMS Displacement 0.003948 0.001200 NO Predicted change in Energy=-1.030142D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411915 -0.399123 -0.125922 2 6 0 0.053165 -0.557139 -0.137785 3 6 0 0.865702 0.665853 0.100289 4 6 0 0.149952 1.953784 0.096973 5 6 0 -1.193420 2.024017 0.032589 6 6 0 -1.998798 0.810513 -0.048585 7 1 0 -1.999647 -1.315834 -0.195267 8 1 0 0.765550 2.850930 0.161380 9 1 0 -1.723428 2.975700 0.036935 10 1 0 -3.081710 0.927897 -0.043613 11 6 0 2.189102 0.625795 0.326482 12 1 0 2.763672 -0.287821 0.361386 13 6 0 0.602136 -1.760322 -0.372463 14 1 0 0.019854 -2.653507 -0.547194 15 16 0 -1.795333 0.421371 -3.764258 16 8 0 -2.150162 1.781605 -3.811137 17 8 0 -2.425453 -0.807041 -3.493156 18 1 0 1.666775 -1.937271 -0.408180 19 1 0 2.788426 1.506875 0.500460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473625 0.000000 3 C 2.524457 1.487483 0.000000 4 C 2.832893 2.523730 1.473457 0.000000 5 C 2.438129 2.871475 2.467626 1.346747 0.000000 6 C 1.346712 2.467587 2.872012 2.438316 1.458703 7 H 1.091145 2.189283 3.496379 3.923848 3.443331 8 H 3.922593 3.494557 2.188224 1.089945 2.130243 9 H 3.393080 3.958252 3.470302 2.134823 1.089324 10 H 2.134472 3.470107 3.958716 3.393501 2.184702 11 C 3.771266 2.485378 1.343188 2.444250 3.671900 12 H 4.205399 2.769215 2.140083 3.453439 4.594702 13 C 2.443368 1.343165 2.485817 3.770865 4.208243 14 H 2.703642 2.136231 3.486093 4.653924 4.866972 15 S 3.749361 4.186375 4.698468 4.587105 4.164952 16 O 4.345272 4.880358 5.063555 4.538005 3.968419 17 O 3.540045 4.179056 5.090576 5.209980 4.686541 18 H 3.453100 2.140470 2.770652 4.206690 4.905792 19 H 4.654895 3.485565 2.136428 2.706302 4.042454 6 7 8 9 10 6 C 0.000000 7 H 2.131401 0.000000 8 H 3.442238 5.013525 0.000000 9 H 2.184302 4.306678 2.495208 0.000000 10 H 1.089266 2.495633 4.305982 2.458641 0.000000 11 C 4.208717 4.646264 2.646693 4.573158 5.292418 12 H 4.904645 4.904680 3.726158 5.557868 5.984186 13 C 3.671369 2.645420 4.644926 5.292046 4.572240 14 H 4.040174 2.447776 5.599729 5.921842 4.764425 15 S 3.741531 3.974584 5.279348 4.580266 3.969198 16 O 3.888796 4.763539 5.042393 4.051620 3.973769 17 O 3.829306 3.363964 6.076091 5.221447 3.916635 18 H 4.595220 3.724804 4.905453 5.985723 5.557895 19 H 4.868664 5.601551 2.452241 4.767507 5.923658 11 12 13 14 15 11 C 0.000000 12 H 1.079835 0.000000 13 C 2.949668 2.716438 0.000000 14 H 4.027750 3.735040 1.080445 0.000000 15 S 5.714164 6.189380 4.691686 4.806171 0.000000 16 O 6.106144 6.770394 5.651979 5.918827 1.406534 17 O 6.159283 6.484913 4.451265 4.250606 1.406962 18 H 2.716958 2.125112 1.079835 1.801296 5.367741 19 H 1.079703 1.800247 4.026964 5.106011 6.354289 16 17 18 19 16 O 0.000000 17 O 2.622591 0.000000 18 H 6.322907 5.247935 0.000000 19 H 6.561631 6.963312 3.734417 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.610053 0.447758 1.419441 2 6 0 -1.496993 0.886903 0.327627 3 6 0 -2.153323 -0.177412 -0.478021 4 6 0 -1.685571 -1.558584 -0.266718 5 6 0 -0.814340 -1.875911 0.710005 6 6 0 -0.286512 -0.847088 1.599238 7 1 0 -0.217554 1.230390 2.070617 8 1 0 -2.091576 -2.316052 -0.937077 9 1 0 -0.473410 -2.897910 0.870971 10 1 0 0.372091 -1.171576 2.403881 11 6 0 -3.139948 0.078323 -1.352849 12 1 0 -3.538287 1.065312 -1.535124 13 6 0 -1.672583 2.195964 0.083458 14 1 0 -1.199353 2.975579 0.662782 15 16 0 2.525644 0.224562 -0.623914 16 8 0 2.809610 -1.148571 -0.734400 17 8 0 2.667138 1.239557 0.340092 18 1 0 -2.297023 2.579811 -0.709498 19 1 0 -3.623240 -0.686167 -1.942547 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4009344 0.5665099 0.5083311 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 320.5514599737 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002287 -0.000168 0.000989 Ang= -0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139234818120E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031782 -0.000019719 -0.000025868 2 6 -0.000003798 -0.000025249 0.000007735 3 6 0.000011101 -0.000004836 -0.000016807 4 6 0.000013615 0.000017516 0.000019607 5 6 -0.000006896 0.000022689 0.000000655 6 6 -0.000003478 0.000011682 0.000001025 7 1 -0.000003082 0.000007572 -0.000012966 8 1 0.000005642 -0.000010153 0.000008970 9 1 -0.000003022 -0.000001445 0.000012094 10 1 -0.000009270 0.000002473 -0.000006633 11 6 -0.000027650 -0.000000953 -0.000012359 12 1 0.000003698 0.000002435 0.000000437 13 6 -0.000003702 0.000022881 0.000018496 14 1 0.000003984 -0.000003530 -0.000002636 15 16 0.000000932 0.000002757 0.000029042 16 8 -0.000009440 0.000000918 -0.000025749 17 8 -0.000002685 -0.000016309 0.000004264 18 1 -0.000001144 -0.000006036 -0.000001147 19 1 0.000003415 -0.000002692 0.000001841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031782 RMS 0.000012809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000028523 RMS 0.000007783 Search for a local minimum. Step number 71 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 DE= -1.38D-07 DEPred=-1.03D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 2.04D-02 DXMaxT set to 6.11D-01 ITU= 0 0 0 0 1 1 0 0 0 0 0 0 0 1 0 1 -1 -1 1 1 ITU= 1 0 0 0 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 0 0 ITU= -1 0 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00005 0.00018 0.00023 0.00071 0.00125 Eigenvalues --- 0.00252 0.00692 0.01029 0.01355 0.01652 Eigenvalues --- 0.01851 0.01977 0.02067 0.02214 0.02402 Eigenvalues --- 0.02638 0.02796 0.03224 0.04157 0.04444 Eigenvalues --- 0.08514 0.10848 0.13458 0.14618 0.15790 Eigenvalues --- 0.16000 0.16027 0.16053 0.16081 0.17858 Eigenvalues --- 0.22963 0.24932 0.25058 0.30651 0.33516 Eigenvalues --- 0.33857 0.34235 0.35056 0.36556 0.37154 Eigenvalues --- 0.37168 0.37225 0.41624 0.42794 0.43475 Eigenvalues --- 0.47016 0.53384 0.57263 0.66299 0.76779 Eigenvalues --- 0.78622 Eigenvalue 1 is 4.89D-05 Eigenvector: D43 D44 D16 D14 D18 1 -0.32761 -0.32378 -0.31057 -0.30583 -0.30264 D15 D13 D17 D45 D32 1 -0.27990 -0.27517 -0.27198 -0.25939 0.18183 En-DIIS/RFO-DIIS IScMMF= 0 using points: 71 70 69 68 67 RFO step: Lambda=-1.83174309D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.76602 -0.72008 -0.06437 0.03224 -0.01381 Iteration 1 RMS(Cart)= 0.00384050 RMS(Int)= 0.00000355 Iteration 2 RMS(Cart)= 0.00000483 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78475 -0.00001 0.00004 0.00001 0.00005 2.78480 R2 2.54492 0.00003 -0.00003 0.00000 -0.00003 2.54488 R3 2.06197 0.00000 0.00001 0.00000 0.00002 2.06198 R4 7.08527 -0.00003 -0.00857 -0.00114 -0.00972 7.07555 R5 2.81094 0.00000 -0.00004 0.00000 -0.00003 2.81090 R6 2.53821 -0.00001 0.00002 -0.00001 0.00001 2.53822 R7 2.78443 0.00001 -0.00002 0.00000 -0.00002 2.78441 R8 2.53826 -0.00002 0.00002 0.00000 0.00002 2.53827 R9 2.54498 0.00001 -0.00001 0.00000 -0.00001 2.54497 R10 2.05970 0.00000 0.00002 0.00000 0.00003 2.05972 R11 8.57559 0.00002 -0.00640 0.00258 -0.00382 8.57177 R12 2.75655 0.00001 0.00001 0.00000 0.00000 2.75655 R13 2.05852 0.00000 0.00000 -0.00001 -0.00001 2.05851 R14 2.05841 0.00001 -0.00002 0.00000 -0.00002 2.05839 R15 2.04059 0.00000 0.00000 0.00000 -0.00001 2.04059 R16 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R17 2.04175 0.00000 0.00001 0.00000 0.00001 2.04176 R18 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R19 2.65796 0.00001 0.00001 0.00000 0.00001 2.65797 R20 2.65877 0.00002 0.00001 0.00001 0.00002 2.65880 A1 2.12945 0.00000 -0.00001 -0.00001 -0.00002 2.12943 A2 2.03188 0.00000 -0.00011 -0.00001 -0.00012 2.03175 A3 1.68839 0.00001 -0.00219 -0.00026 -0.00245 1.68594 A4 2.12180 -0.00001 0.00012 0.00002 0.00014 2.12194 A5 1.38432 0.00000 0.00287 0.00101 0.00388 1.38820 A6 1.63795 -0.00001 -0.00065 -0.00078 -0.00143 1.63651 A7 2.04163 -0.00001 -0.00002 -0.00001 -0.00003 2.04160 A8 2.09880 0.00001 -0.00002 0.00001 -0.00001 2.09878 A9 2.14267 0.00000 0.00004 0.00000 0.00004 2.14271 A10 2.04088 0.00001 -0.00009 -0.00001 -0.00010 2.04078 A11 2.14199 -0.00001 0.00005 0.00000 0.00005 2.14204 A12 2.10024 0.00000 0.00004 0.00001 0.00005 2.10029 A13 2.12968 0.00000 0.00002 0.00000 0.00001 2.12969 A14 2.03195 0.00000 0.00005 0.00000 0.00005 2.03200 A15 1.78747 -0.00001 -0.00199 -0.00082 -0.00282 1.78466 A16 2.12149 0.00001 -0.00007 0.00001 -0.00006 2.12143 A17 0.99467 0.00000 0.00063 0.00020 0.00083 0.99550 A18 1.94807 0.00001 0.00146 0.00066 0.00212 1.95019 A19 2.10600 -0.00001 0.00000 0.00000 0.00000 2.10599 A20 2.13022 0.00001 -0.00002 0.00000 -0.00002 2.13020 A21 2.04697 0.00000 0.00002 0.00000 0.00002 2.04699 A22 2.10577 0.00000 -0.00005 0.00000 -0.00005 2.10572 A23 2.12976 0.00000 0.00003 -0.00001 0.00002 2.12978 A24 2.04766 0.00000 0.00002 0.00001 0.00002 2.04768 A25 2.15907 0.00000 -0.00004 -0.00001 -0.00004 2.15903 A26 2.15281 0.00000 -0.00003 0.00000 -0.00004 2.15277 A27 1.97128 -0.00001 0.00007 0.00001 0.00008 1.97136 A28 2.15138 0.00000 -0.00002 0.00000 -0.00003 2.15136 A29 2.15980 0.00000 -0.00003 0.00000 -0.00003 2.15977 A30 1.97200 -0.00001 0.00005 0.00000 0.00006 1.97206 A31 1.84395 0.00001 -0.00248 -0.00027 -0.00275 1.84120 A32 1.23211 -0.00001 0.00220 -0.00041 0.00179 1.23390 A33 2.40059 0.00001 -0.00014 0.00005 -0.00009 2.40051 A34 1.45063 -0.00001 0.00119 0.00009 0.00127 1.45190 D1 0.12201 -0.00001 0.00061 0.00018 0.00079 0.12280 D2 -3.00544 -0.00001 0.00068 0.00022 0.00090 -3.00454 D3 -3.03188 -0.00001 0.00076 0.00019 0.00095 -3.03093 D4 0.12385 -0.00001 0.00083 0.00023 0.00106 0.12491 D5 1.54597 0.00000 0.00265 0.00121 0.00386 1.54983 D6 -1.58149 0.00000 0.00272 0.00125 0.00397 -1.57751 D7 -0.00426 0.00000 0.00015 0.00000 0.00015 -0.00411 D8 3.13745 0.00000 0.00003 -0.00003 0.00000 3.13745 D9 -3.13292 0.00000 -0.00001 -0.00001 -0.00002 -3.13294 D10 0.00879 0.00000 -0.00013 -0.00004 -0.00017 0.00862 D11 -1.59792 -0.00001 0.00097 -0.00032 0.00065 -1.59727 D12 1.54379 -0.00001 0.00086 -0.00035 0.00051 1.54429 D13 -1.91489 0.00000 -0.00273 -0.00037 -0.00310 -1.91799 D14 2.00279 0.00000 -0.00322 -0.00047 -0.00368 1.99911 D15 0.20376 0.00000 -0.00235 -0.00032 -0.00267 0.20109 D16 -2.16175 0.00000 -0.00283 -0.00041 -0.00325 -2.16499 D17 2.32292 0.00000 -0.00222 -0.00019 -0.00241 2.32051 D18 -0.04259 0.00000 -0.00270 -0.00029 -0.00299 -0.04557 D19 -0.17685 0.00001 -0.00095 -0.00026 -0.00122 -0.17807 D20 2.95103 0.00001 -0.00083 -0.00026 -0.00109 2.94993 D21 2.95022 0.00001 -0.00103 -0.00030 -0.00133 2.94888 D22 -0.20509 0.00000 -0.00091 -0.00031 -0.00121 -0.20630 D23 -0.01406 0.00000 -0.00006 -0.00002 -0.00008 -0.01413 D24 3.12566 0.00000 -0.00007 -0.00002 -0.00009 3.12557 D25 -3.14066 0.00000 0.00002 0.00002 0.00005 -3.14062 D26 -0.00095 0.00000 0.00001 0.00002 0.00003 -0.00091 D27 0.12666 0.00000 0.00061 0.00018 0.00079 0.12745 D28 -3.02708 -0.00001 0.00064 0.00020 0.00084 -3.02624 D29 -0.89699 0.00000 0.00106 0.00043 0.00149 -0.89549 D30 -3.00157 0.00000 0.00049 0.00019 0.00067 -3.00089 D31 0.12788 0.00000 0.00052 0.00020 0.00073 0.12860 D32 2.25797 0.00000 0.00094 0.00043 0.00137 2.25935 D33 -0.00870 0.00000 -0.00015 -0.00001 -0.00017 -0.00887 D34 -3.14154 0.00000 -0.00011 0.00000 -0.00011 3.14153 D35 3.11873 0.00000 -0.00003 -0.00002 -0.00004 3.11868 D36 -0.01412 0.00000 0.00002 0.00000 0.00001 -0.01410 D37 -0.00912 0.00000 0.00014 -0.00001 0.00014 -0.00898 D38 3.13418 0.00000 0.00020 -0.00001 0.00019 3.13438 D39 -3.13795 0.00000 0.00011 -0.00003 0.00008 -3.13786 D40 0.00536 0.00000 0.00017 -0.00003 0.00014 0.00550 D41 1.45758 -0.00001 -0.00218 -0.00100 -0.00318 1.45440 D42 -1.68230 -0.00001 -0.00212 -0.00100 -0.00312 -1.68542 D43 0.23836 0.00000 -0.00204 0.00002 -0.00202 0.23633 D44 -1.86117 0.00000 -0.00323 -0.00046 -0.00369 -1.86486 D45 2.42461 0.00000 -0.00245 -0.00015 -0.00260 2.42201 D46 -0.05646 0.00000 -0.00055 -0.00009 -0.00064 -0.05710 D47 3.08503 0.00000 -0.00044 -0.00006 -0.00050 3.08452 D48 3.08351 0.00000 -0.00061 -0.00009 -0.00070 3.08281 D49 -0.05820 0.00000 -0.00050 -0.00006 -0.00056 -0.05875 D50 0.48241 0.00000 0.00146 -0.00004 0.00142 0.48383 D51 1.84680 0.00000 0.00210 -0.00093 0.00116 1.84797 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.014611 0.001800 NO RMS Displacement 0.003841 0.001200 NO Predicted change in Energy=-9.854303D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413078 -0.397014 -0.126276 2 6 0 0.051951 -0.555629 -0.139625 3 6 0 0.865151 0.666551 0.100239 4 6 0 0.150042 1.954826 0.098464 5 6 0 -1.193320 2.025797 0.034789 6 6 0 -1.999356 0.812767 -0.046954 7 1 0 -2.001146 -1.313487 -0.196060 8 1 0 0.766076 2.851653 0.163359 9 1 0 -1.722812 2.977755 0.040097 10 1 0 -3.082198 0.930641 -0.040878 11 6 0 2.188514 0.625493 0.326524 12 1 0 2.762541 -0.288501 0.360359 13 6 0 0.600211 -1.758557 -0.377275 14 1 0 0.017372 -2.651120 -0.553359 15 16 0 -1.790989 0.415054 -3.761783 16 8 0 -2.148467 1.774626 -3.807885 17 8 0 -2.419030 -0.814773 -3.492215 18 1 0 1.664747 -1.935850 -0.414278 19 1 0 2.788259 1.506048 0.501687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473651 0.000000 3 C 2.524442 1.487465 0.000000 4 C 2.832843 2.523627 1.473444 0.000000 5 C 2.438083 2.871390 2.467618 1.346742 0.000000 6 C 1.346694 2.467582 2.872011 2.438310 1.458704 7 H 1.091154 2.189234 3.496284 3.923802 3.443355 8 H 3.922554 3.494473 2.188258 1.089958 2.130212 9 H 3.393034 3.958142 3.470279 2.134800 1.089318 10 H 2.134461 3.470107 3.958690 3.393486 2.184709 11 C 3.771208 2.485406 1.343197 2.444280 3.671888 12 H 4.205280 2.769230 2.140064 3.453441 4.594650 13 C 2.443385 1.343169 2.485832 3.770702 4.208074 14 H 2.703624 2.136225 3.486096 4.653731 4.866750 15 S 3.744220 4.178358 4.693990 4.586938 4.167213 16 O 4.337172 4.871145 5.057980 4.535986 3.967560 17 O 3.537797 4.172860 5.087818 5.211888 4.691584 18 H 3.453109 2.140456 2.770662 4.206494 4.905594 19 H 4.654806 3.485567 2.136413 2.706323 4.042414 6 7 8 9 10 6 C 0.000000 7 H 2.131476 0.000000 8 H 3.442223 5.013491 0.000000 9 H 2.184314 4.306738 2.495127 0.000000 10 H 1.089255 2.495769 4.305951 2.458691 0.000000 11 C 4.208659 4.646073 2.646836 4.573144 5.292306 12 H 4.904524 4.904377 3.726291 5.557822 5.984001 13 C 3.671317 2.645371 4.644764 5.291814 4.572208 14 H 4.040069 2.447722 5.599532 5.921543 4.764345 15 S 3.741863 3.968172 5.280373 4.585453 3.972176 16 O 3.884843 4.754305 5.042353 4.054092 3.971713 17 O 3.833384 3.359758 6.078717 5.229265 3.924026 18 H 4.595157 3.724745 4.905248 5.985443 5.557848 19 H 4.868564 5.601342 2.452416 4.767468 5.923491 11 12 13 14 15 11 C 0.000000 12 H 1.079832 0.000000 13 C 2.949871 2.716770 0.000000 14 H 4.027933 3.735345 1.080451 0.000000 15 S 5.709201 6.182368 4.679457 4.792241 0.000000 16 O 6.101085 6.763782 5.639831 5.905085 1.406539 17 O 6.155208 6.478269 4.439527 4.236166 1.406974 18 H 2.717277 2.125788 1.079833 1.801332 5.354871 19 H 1.079701 1.800289 4.027131 5.106172 6.351138 16 17 18 19 16 O 0.000000 17 O 2.622563 0.000000 18 H 6.310689 5.235240 0.000000 19 H 6.558644 6.960842 3.734693 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606283 0.439459 1.421612 2 6 0 -1.490860 0.886891 0.331210 3 6 0 -2.152326 -0.171299 -0.478266 4 6 0 -1.690285 -1.555257 -0.272805 5 6 0 -0.820426 -1.880325 0.702587 6 6 0 -0.288533 -0.857500 1.596308 7 1 0 -0.210794 1.217818 2.076106 8 1 0 -2.099309 -2.308239 -0.946397 9 1 0 -0.483604 -2.904371 0.859090 10 1 0 0.368300 -1.188152 2.399873 11 6 0 -3.138372 0.092180 -1.351461 12 1 0 -3.532610 1.081594 -1.529431 13 6 0 -1.659770 2.197673 0.091582 14 1 0 -1.182702 2.972837 0.673735 15 16 0 2.522683 0.224600 -0.623526 16 8 0 2.803507 -1.148905 -0.737439 17 8 0 2.667274 1.236960 0.342805 18 1 0 -2.282094 2.587413 -0.700160 19 1 0 -3.625239 -0.667876 -1.943938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4001617 0.5676480 0.5090981 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 320.6114476888 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002301 -0.000133 0.001008 Ang= -0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139236418811E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056944 -0.000049864 -0.000010404 2 6 -0.000015513 -0.000042633 0.000005359 3 6 0.000028042 -0.000000743 -0.000024341 4 6 0.000022422 0.000038951 0.000018042 5 6 -0.000011747 0.000027369 0.000004758 6 6 -0.000008410 0.000017152 -0.000010062 7 1 -0.000009440 0.000015861 -0.000015955 8 1 0.000007766 -0.000018521 0.000009460 9 1 -0.000007532 -0.000001039 0.000016284 10 1 -0.000014500 0.000005754 -0.000006865 11 6 -0.000050939 -0.000005971 -0.000012935 12 1 0.000007269 0.000004203 0.000001071 13 6 -0.000002462 0.000039147 0.000023406 14 1 0.000005795 -0.000004958 -0.000003808 15 16 -0.000002730 0.000004850 0.000027510 16 8 -0.000009119 0.000000424 -0.000028719 17 8 -0.000000260 -0.000016284 0.000005572 18 1 -0.000002139 -0.000009140 -0.000001510 19 1 0.000006554 -0.000004558 0.000003137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056944 RMS 0.000019606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000046387 RMS 0.000011176 Search for a local minimum. Step number 72 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 DE= -1.60D-07 DEPred=-9.85D-08 R= 1.62D+00 Trust test= 1.62D+00 RLast= 1.76D-02 DXMaxT set to 6.11D-01 ITU= 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 0 1 -1 -1 1 ITU= 1 1 0 0 0 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 0 ITU= 0 -1 0 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00004 0.00017 0.00023 0.00072 0.00122 Eigenvalues --- 0.00232 0.00507 0.00965 0.01109 0.01650 Eigenvalues --- 0.01772 0.01978 0.02030 0.02211 0.02396 Eigenvalues --- 0.02641 0.02788 0.03234 0.04157 0.04440 Eigenvalues --- 0.08490 0.11042 0.13948 0.14630 0.15789 Eigenvalues --- 0.16004 0.16026 0.16049 0.16093 0.17862 Eigenvalues --- 0.22869 0.24990 0.25590 0.30470 0.33527 Eigenvalues --- 0.33884 0.34342 0.34973 0.36560 0.37157 Eigenvalues --- 0.37168 0.37225 0.41585 0.43242 0.43561 Eigenvalues --- 0.47182 0.53434 0.56936 0.66677 0.77359 Eigenvalues --- 0.78814 Eigenvalue 1 is 4.50D-05 Eigenvector: D44 D43 D16 D14 D18 1 -0.32022 -0.31775 -0.30487 -0.30097 -0.29548 D15 D13 D17 D45 D32 1 -0.27392 -0.27002 -0.26454 -0.25283 0.18781 En-DIIS/RFO-DIIS IScMMF= 0 using points: 72 71 70 69 68 RFO step: Lambda=-4.11362009D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.18661 2.76352 -1.72978 -0.25825 0.03790 Iteration 1 RMS(Cart)= 0.00648887 RMS(Int)= 0.00001200 Iteration 2 RMS(Cart)= 0.00001444 RMS(Int)= 0.00000789 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78480 -0.00002 0.00006 0.00002 0.00008 2.78488 R2 2.54488 0.00005 -0.00004 0.00000 -0.00005 2.54484 R3 2.06198 -0.00001 0.00002 0.00001 0.00003 2.06201 R4 7.07555 -0.00002 -0.01472 -0.00223 -0.01695 7.05860 R5 2.81090 0.00000 -0.00008 -0.00001 -0.00008 2.81082 R6 2.53822 -0.00003 0.00004 -0.00002 0.00002 2.53824 R7 2.78441 0.00002 -0.00005 0.00000 -0.00004 2.78436 R8 2.53827 -0.00004 0.00004 -0.00001 0.00003 2.53831 R9 2.54497 0.00002 -0.00001 0.00000 -0.00002 2.54495 R10 2.05972 -0.00001 0.00005 0.00000 0.00005 2.05977 R11 8.57177 0.00002 -0.01405 0.00537 -0.00868 8.56310 R12 2.75655 0.00001 0.00003 -0.00001 0.00001 2.75656 R13 2.05851 0.00000 0.00000 -0.00002 -0.00001 2.05850 R14 2.05839 0.00001 -0.00004 0.00000 -0.00004 2.05836 R15 2.04059 0.00000 -0.00001 -0.00001 -0.00001 2.04057 R16 2.04034 0.00000 -0.00001 0.00000 -0.00001 2.04033 R17 2.04176 0.00000 0.00001 0.00001 0.00002 2.04178 R18 2.04059 0.00000 0.00000 -0.00001 -0.00001 2.04058 R19 2.65797 0.00001 0.00001 0.00000 0.00001 2.65798 R20 2.65880 0.00002 0.00002 0.00002 0.00004 2.65884 A1 2.12943 0.00000 -0.00001 -0.00002 -0.00002 2.12941 A2 2.03175 0.00001 -0.00020 -0.00005 -0.00026 2.03149 A3 1.68594 0.00001 -0.00347 -0.00057 -0.00406 1.68188 A4 2.12194 -0.00001 0.00021 0.00007 0.00028 2.12222 A5 1.38820 0.00000 0.00422 0.00221 0.00644 1.39463 A6 1.63651 -0.00001 -0.00062 -0.00169 -0.00230 1.63421 A7 2.04160 -0.00001 -0.00001 -0.00003 -0.00005 2.04155 A8 2.09878 0.00002 -0.00006 0.00002 -0.00003 2.09875 A9 2.14271 -0.00001 0.00007 0.00000 0.00008 2.14278 A10 2.04078 0.00002 -0.00014 -0.00003 -0.00017 2.04061 A11 2.14204 -0.00002 0.00009 0.00000 0.00010 2.14214 A12 2.10029 0.00000 0.00005 0.00002 0.00007 2.10036 A13 2.12969 -0.00001 0.00004 0.00000 0.00004 2.12973 A14 2.03200 -0.00001 0.00010 0.00000 0.00011 2.03211 A15 1.78466 -0.00002 -0.00275 -0.00184 -0.00458 1.78007 A16 2.12143 0.00001 -0.00014 0.00000 -0.00015 2.12128 A17 0.99550 0.00001 0.00048 0.00061 0.00109 0.99659 A18 1.95019 0.00002 0.00236 0.00131 0.00368 1.95388 A19 2.10599 -0.00001 -0.00001 -0.00001 -0.00002 2.10597 A20 2.13020 0.00001 -0.00003 -0.00001 -0.00004 2.13016 A21 2.04699 0.00000 0.00004 0.00002 0.00006 2.04705 A22 2.10572 0.00001 -0.00009 0.00000 -0.00009 2.10564 A23 2.12978 0.00000 0.00006 -0.00002 0.00004 2.12982 A24 2.04768 -0.00001 0.00002 0.00002 0.00004 2.04773 A25 2.15903 0.00001 -0.00006 -0.00002 -0.00008 2.15895 A26 2.15277 0.00001 -0.00006 -0.00001 -0.00007 2.15270 A27 1.97136 -0.00001 0.00012 0.00002 0.00015 1.97151 A28 2.15136 0.00000 -0.00004 -0.00001 -0.00004 2.15131 A29 2.15977 0.00001 -0.00006 0.00001 -0.00006 2.15971 A30 1.97206 -0.00001 0.00010 0.00000 0.00010 1.97216 A31 1.84120 0.00002 -0.00492 -0.00053 -0.00547 1.83573 A32 1.23390 -0.00001 0.00471 -0.00101 0.00371 1.23761 A33 2.40051 0.00001 -0.00032 0.00012 -0.00017 2.40033 A34 1.45190 -0.00001 0.00232 0.00038 0.00266 1.45457 D1 0.12280 -0.00001 0.00087 0.00038 0.00125 0.12405 D2 -3.00454 -0.00001 0.00096 0.00047 0.00143 -3.00311 D3 -3.03093 -0.00001 0.00118 0.00042 0.00160 -3.02934 D4 0.12491 -0.00001 0.00127 0.00051 0.00178 0.12669 D5 1.54983 0.00000 0.00372 0.00263 0.00634 1.55617 D6 -1.57751 0.00000 0.00381 0.00272 0.00652 -1.57099 D7 -0.00411 0.00000 0.00030 -0.00001 0.00029 -0.00382 D8 3.13745 0.00000 0.00010 -0.00007 0.00002 3.13747 D9 -3.13294 0.00000 -0.00001 -0.00006 -0.00007 -3.13301 D10 0.00862 0.00000 -0.00022 -0.00012 -0.00034 0.00828 D11 -1.59727 -0.00001 0.00182 -0.00071 0.00113 -1.59614 D12 1.54429 -0.00001 0.00162 -0.00077 0.00086 1.54515 D13 -1.91799 0.00001 -0.00536 -0.00027 -0.00561 -1.92359 D14 1.99911 0.00000 -0.00630 -0.00048 -0.00675 1.99237 D15 0.20109 0.00001 -0.00475 -0.00016 -0.00490 0.19619 D16 -2.16499 0.00000 -0.00568 -0.00036 -0.00604 -2.17104 D17 2.32051 0.00000 -0.00457 0.00013 -0.00444 2.31607 D18 -0.04557 -0.00001 -0.00551 -0.00007 -0.00558 -0.05115 D19 -0.17807 0.00001 -0.00142 -0.00054 -0.00196 -0.18003 D20 2.94993 0.00000 -0.00118 -0.00054 -0.00171 2.94822 D21 2.94888 0.00001 -0.00151 -0.00063 -0.00215 2.94673 D22 -0.20630 0.00000 -0.00127 -0.00063 -0.00190 -0.20820 D23 -0.01413 0.00000 -0.00008 -0.00004 -0.00012 -0.01425 D24 3.12557 0.00000 -0.00009 -0.00005 -0.00014 3.12543 D25 -3.14062 0.00000 0.00002 0.00005 0.00007 -3.14054 D26 -0.00091 0.00000 0.00000 0.00005 0.00005 -0.00086 D27 0.12745 0.00000 0.00089 0.00038 0.00127 0.12872 D28 -3.02624 -0.00001 0.00094 0.00043 0.00138 -3.02486 D29 -0.89549 0.00000 0.00197 0.00075 0.00274 -0.89275 D30 -3.00089 0.00000 0.00066 0.00038 0.00103 -2.99986 D31 0.12860 0.00000 0.00071 0.00043 0.00114 0.12974 D32 2.25935 0.00000 0.00173 0.00075 0.00250 2.26185 D33 -0.00887 0.00000 -0.00027 -0.00003 -0.00030 -0.00917 D34 3.14153 0.00000 -0.00020 -0.00001 -0.00021 3.14132 D35 3.11868 0.00000 -0.00002 -0.00003 -0.00005 3.11864 D36 -0.01410 0.00000 0.00005 0.00000 0.00004 -0.01406 D37 -0.00898 0.00000 0.00028 -0.00001 0.00026 -0.00872 D38 3.13438 0.00000 0.00039 -0.00002 0.00037 3.13475 D39 -3.13786 0.00000 0.00022 -0.00007 0.00015 -3.13772 D40 0.00550 0.00000 0.00033 -0.00008 0.00025 0.00575 D41 1.45440 -0.00002 -0.00322 -0.00212 -0.00534 1.44906 D42 -1.68542 -0.00002 -0.00311 -0.00213 -0.00523 -1.69065 D43 0.23633 0.00000 -0.00478 0.00056 -0.00422 0.23211 D44 -1.86486 0.00000 -0.00648 -0.00050 -0.00699 -1.87184 D45 2.42201 -0.00001 -0.00512 0.00011 -0.00502 2.41699 D46 -0.05710 0.00001 -0.00092 -0.00018 -0.00110 -0.05819 D47 3.08452 0.00001 -0.00072 -0.00012 -0.00084 3.08368 D48 3.08281 0.00001 -0.00102 -0.00018 -0.00120 3.08161 D49 -0.05875 0.00000 -0.00083 -0.00012 -0.00095 -0.05970 D50 0.48383 0.00000 0.00303 -0.00034 0.00270 0.48653 D51 1.84797 0.00000 0.00480 -0.00240 0.00239 1.85036 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.025052 0.001800 NO RMS Displacement 0.006490 0.001200 NO Predicted change in Energy=-1.468120D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.415048 -0.393438 -0.126977 2 6 0 0.049888 -0.553092 -0.142712 3 6 0 0.864212 0.667705 0.100101 4 6 0 0.150201 1.956563 0.100856 5 6 0 -1.193136 2.028818 0.038303 6 6 0 -2.000300 0.816594 -0.044386 7 1 0 -2.003650 -1.309533 -0.197460 8 1 0 0.766964 2.852861 0.166568 9 1 0 -1.721726 2.981258 0.045144 10 1 0 -3.083020 0.935302 -0.036521 11 6 0 2.187521 0.624968 0.326490 12 1 0 2.760622 -0.289663 0.358551 13 6 0 0.596924 -1.755623 -0.385196 14 1 0 0.013132 -2.647132 -0.563508 15 16 0 -1.783609 0.404624 -3.757316 16 8 0 -2.146041 1.762974 -3.800853 17 8 0 -2.407728 -0.828030 -3.491469 18 1 0 1.661282 -1.933519 -0.424264 19 1 0 2.787979 1.504645 0.503582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473694 0.000000 3 C 2.524404 1.487423 0.000000 4 C 2.832740 2.523442 1.473421 0.000000 5 C 2.438008 2.871260 2.467616 1.346732 0.000000 6 C 1.346669 2.467585 2.872015 2.438294 1.458711 7 H 1.091169 2.189113 3.496090 3.923703 3.443414 8 H 3.922474 3.494334 2.188329 1.089984 2.130139 9 H 3.392971 3.957971 3.470248 2.134762 1.089310 10 H 2.134446 3.470116 3.958651 3.393459 2.184728 11 C 3.771112 2.485448 1.343215 2.444327 3.671878 12 H 4.205084 2.769249 2.140028 3.453439 4.594574 13 C 2.443411 1.343178 2.485855 3.770429 4.207809 14 H 2.703589 2.136217 3.486095 4.653405 4.866391 15 S 3.735252 4.164648 4.686132 4.586243 4.170537 16 O 4.322249 4.854716 5.047642 4.531395 3.964571 17 O 3.534698 4.162888 5.083521 5.215530 4.700649 18 H 3.453120 2.140430 2.770676 4.206169 4.905281 19 H 4.654650 3.485560 2.136386 2.706344 4.042341 6 7 8 9 10 6 C 0.000000 7 H 2.131632 0.000000 8 H 3.442185 5.013416 0.000000 9 H 2.184351 4.306881 2.494956 0.000000 10 H 1.089237 2.496041 4.305886 2.458806 0.000000 11 C 4.208576 4.645722 2.647086 4.573125 5.292135 12 H 4.904339 4.903832 3.726525 5.557751 5.983709 13 C 3.671242 2.645227 4.644511 5.291443 4.572159 14 H 4.039900 2.447565 5.599214 5.921061 4.764211 15 S 3.741994 3.957187 5.281681 4.593645 3.976733 16 O 3.876586 4.737617 5.041219 4.056594 3.966506 17 O 3.840985 3.353449 6.083491 5.242987 3.937261 18 H 4.595063 3.724584 4.904928 5.984991 5.557776 19 H 4.868398 5.600961 2.452706 4.767388 5.923217 11 12 13 14 15 11 C 0.000000 12 H 1.079825 0.000000 13 C 2.950205 2.717313 0.000000 14 H 4.028238 3.735847 1.080461 0.000000 15 S 5.700517 6.170286 4.658841 4.768848 0.000000 16 O 6.091781 6.751986 5.618817 5.881452 1.406544 17 O 6.148523 6.467174 4.420101 4.212203 1.406995 18 H 2.717796 2.126878 1.079829 1.801397 5.333237 19 H 1.079696 1.800368 4.027406 5.106438 6.345448 16 17 18 19 16 O 0.000000 17 O 2.622499 0.000000 18 H 6.289764 5.214086 0.000000 19 H 6.552821 6.956808 3.735146 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.599712 0.425369 1.425141 2 6 0 -1.480437 0.886808 0.337404 3 6 0 -2.150552 -0.160902 -0.478486 4 6 0 -1.698115 -1.549457 -0.283073 5 6 0 -0.830478 -1.887626 0.689827 6 6 0 -0.291681 -0.875055 1.591069 7 1 0 -0.199195 1.196454 2.085189 8 1 0 -2.112261 -2.294788 -0.962064 9 1 0 -0.500545 -2.915051 0.838618 10 1 0 0.362253 -1.216114 2.392620 11 6 0 -3.135616 0.115662 -1.348767 12 1 0 -3.522942 1.109093 -1.519342 13 6 0 -1.638211 2.200402 0.105657 14 1 0 -1.154677 2.967954 0.692560 15 16 0 2.517467 0.224503 -0.623018 16 8 0 2.792266 -1.149824 -0.741676 17 8 0 2.668017 1.233063 0.346403 18 1 0 -2.257076 2.600100 -0.683822 19 1 0 -3.628489 -0.636822 -1.945916 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3989411 0.5696631 0.5104234 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 320.7181603874 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003863 -0.000264 0.001719 Ang= -0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139236698694E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097679 -0.000099652 0.000019615 2 6 -0.000037873 -0.000076436 0.000000067 3 6 0.000063410 0.000012892 -0.000037535 4 6 0.000037339 0.000080592 0.000015200 5 6 -0.000022792 0.000029560 0.000011847 6 6 -0.000012581 0.000022252 -0.000031263 7 1 -0.000024594 0.000033243 -0.000021646 8 1 0.000013409 -0.000035175 0.000010397 9 1 -0.000015785 -0.000002390 0.000023594 10 1 -0.000023333 0.000011924 -0.000006893 11 6 -0.000093065 -0.000014084 -0.000013612 12 1 0.000014186 0.000007395 0.000002192 13 6 -0.000000107 0.000068432 0.000032113 14 1 0.000008992 -0.000007639 -0.000006065 15 16 -0.000008053 0.000002915 0.000024581 16 8 -0.000009866 0.000006350 -0.000034538 17 8 0.000004358 -0.000016961 0.000008400 18 1 -0.000003806 -0.000015020 -0.000002101 19 1 0.000012481 -0.000008199 0.000005646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099652 RMS 0.000034372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069777 RMS 0.000017976 Search for a local minimum. Step number 73 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 DE= -2.80D-08 DEPred=-1.47D-08 R= 1.91D+00 Trust test= 1.91D+00 RLast= 3.15D-02 DXMaxT set to 6.11D-01 ITU= 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 0 1 -1 -1 ITU= 1 1 1 0 0 0 1 1 1 1 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 ITU= 0 0 -1 0 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00005 0.00018 0.00024 0.00071 0.00116 Eigenvalues --- 0.00236 0.00410 0.00890 0.01057 0.01648 Eigenvalues --- 0.01739 0.01982 0.01988 0.02206 0.02371 Eigenvalues --- 0.02581 0.02704 0.03236 0.04157 0.04438 Eigenvalues --- 0.08528 0.10727 0.13373 0.14722 0.15798 Eigenvalues --- 0.15999 0.16022 0.16058 0.16083 0.17959 Eigenvalues --- 0.22580 0.24873 0.25091 0.31070 0.33525 Eigenvalues --- 0.33839 0.34126 0.35391 0.36604 0.37154 Eigenvalues --- 0.37169 0.37227 0.41562 0.42799 0.43543 Eigenvalues --- 0.47110 0.53513 0.56675 0.66334 0.76368 Eigenvalues --- 0.78099 Eigenvalue 1 is 4.73D-05 Eigenvector: D44 D43 D16 D14 D18 1 -0.32004 -0.31671 -0.30312 -0.29888 -0.29328 D15 D13 D17 D45 D32 1 -0.27127 -0.26703 -0.26142 -0.25128 0.19088 En-DIIS/RFO-DIIS IScMMF= 0 using points: 73 72 71 70 69 RFO step: Lambda=-8.55449955D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.46546 -5.06835 0.00000 2.80122 -0.19832 Iteration 1 RMS(Cart)= 0.00383688 RMS(Int)= 0.00001879 Iteration 2 RMS(Cart)= 0.00000542 RMS(Int)= 0.00001816 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78488 -0.00004 -0.00007 0.00008 0.00002 2.78490 R2 2.54484 0.00007 0.00008 -0.00008 0.00000 2.54484 R3 2.06201 -0.00001 -0.00001 0.00002 0.00001 2.06202 R4 7.05860 -0.00002 0.01043 -0.00339 0.00705 7.06565 R5 2.81082 0.00002 -0.00003 0.00005 0.00001 2.81083 R6 2.53824 -0.00004 -0.00002 0.00002 0.00000 2.53824 R7 2.78436 0.00003 0.00001 -0.00002 -0.00002 2.78434 R8 2.53831 -0.00007 -0.00002 0.00003 0.00001 2.53832 R9 2.54495 0.00004 0.00001 -0.00002 -0.00001 2.54495 R10 2.05977 -0.00002 -0.00001 0.00001 -0.00001 2.05977 R11 8.56310 0.00003 0.00556 0.01098 0.01653 8.57962 R12 2.75656 0.00002 0.00002 -0.00007 -0.00003 2.75653 R13 2.05850 0.00001 0.00001 -0.00002 -0.00001 2.05849 R14 2.05836 0.00002 0.00003 0.00000 0.00002 2.05838 R15 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R16 2.04033 0.00000 0.00000 -0.00001 -0.00001 2.04032 R17 2.04178 0.00000 -0.00001 0.00001 0.00000 2.04177 R18 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R19 2.65798 0.00002 -0.00003 0.00001 -0.00001 2.65797 R20 2.65884 0.00001 0.00000 0.00002 0.00002 2.65885 A1 2.12941 0.00000 0.00006 -0.00002 0.00002 2.12942 A2 2.03149 0.00002 -0.00002 0.00001 0.00002 2.03152 A3 1.68188 0.00000 0.00326 0.00167 0.00497 1.68685 A4 2.12222 -0.00002 -0.00004 0.00001 -0.00004 2.12218 A5 1.39463 -0.00001 -0.00357 0.00176 -0.00183 1.39281 A6 1.63421 -0.00001 0.00048 -0.00345 -0.00296 1.63125 A7 2.04155 -0.00001 0.00006 0.00002 0.00011 2.04166 A8 2.09875 0.00003 -0.00001 -0.00005 -0.00007 2.09868 A9 2.14278 -0.00002 -0.00005 0.00003 -0.00003 2.14275 A10 2.04061 0.00003 0.00018 -0.00007 0.00012 2.04073 A11 2.14214 -0.00004 -0.00007 0.00007 -0.00001 2.14213 A12 2.10036 0.00000 -0.00010 0.00000 -0.00011 2.10025 A13 2.12973 -0.00002 0.00005 0.00001 0.00006 2.12978 A14 2.03211 -0.00001 -0.00004 0.00000 -0.00006 2.03205 A15 1.78007 -0.00002 0.00233 -0.00150 0.00083 1.78090 A16 2.12128 0.00003 -0.00001 -0.00001 0.00001 2.12129 A17 0.99659 0.00001 -0.00129 -0.00162 -0.00291 0.99368 A18 1.95388 0.00002 -0.00129 0.00309 0.00178 1.95565 A19 2.10597 -0.00002 -0.00004 0.00005 0.00001 2.10598 A20 2.13016 0.00002 0.00002 -0.00004 -0.00002 2.13014 A21 2.04705 -0.00001 0.00002 -0.00001 0.00001 2.04707 A22 2.10564 0.00002 0.00006 -0.00001 0.00006 2.10569 A23 2.12982 0.00000 -0.00005 -0.00002 -0.00008 2.12974 A24 2.04773 -0.00002 0.00000 0.00003 0.00002 2.04775 A25 2.15895 0.00001 0.00003 -0.00002 0.00001 2.15896 A26 2.15270 0.00001 0.00003 -0.00001 0.00002 2.15272 A27 1.97151 -0.00002 -0.00006 0.00002 -0.00003 1.97147 A28 2.15131 0.00001 0.00004 -0.00001 0.00003 2.15135 A29 2.15971 0.00001 0.00003 0.00001 0.00004 2.15975 A30 1.97216 -0.00002 -0.00007 0.00000 -0.00007 1.97209 A31 1.83573 0.00002 0.00120 -0.00181 -0.00057 1.83516 A32 1.23761 -0.00002 -0.00179 -0.00175 -0.00357 1.23405 A33 2.40033 0.00001 0.00020 -0.00006 0.00009 2.40042 A34 1.45457 -0.00001 -0.00021 0.00088 0.00073 1.45530 D1 0.12405 -0.00001 -0.00174 0.00009 -0.00165 0.12240 D2 -3.00311 0.00000 -0.00193 0.00010 -0.00183 -3.00494 D3 -3.02934 -0.00002 -0.00169 0.00016 -0.00153 -3.03086 D4 0.12669 -0.00001 -0.00187 0.00016 -0.00171 0.12498 D5 1.55617 -0.00001 -0.00395 0.00319 -0.00074 1.55542 D6 -1.57099 -0.00001 -0.00414 0.00320 -0.00093 -1.57192 D7 -0.00382 -0.00001 -0.00004 0.00003 -0.00001 -0.00383 D8 3.13747 0.00000 0.00005 -0.00006 0.00000 3.13747 D9 -3.13301 0.00000 -0.00010 -0.00004 -0.00014 -3.13315 D10 0.00828 0.00001 -0.00001 -0.00012 -0.00013 0.00815 D11 -1.59614 -0.00001 -0.00172 -0.00305 -0.00480 -1.60094 D12 1.54515 0.00000 -0.00163 -0.00314 -0.00479 1.54037 D13 -1.92359 0.00001 0.00287 -0.00134 0.00146 -1.92213 D14 1.99237 0.00000 0.00304 -0.00162 0.00135 1.99372 D15 0.19619 0.00001 0.00229 -0.00156 0.00074 0.19693 D16 -2.17104 0.00000 0.00246 -0.00183 0.00063 -2.17041 D17 2.31607 -0.00001 0.00228 -0.00103 0.00127 2.31734 D18 -0.05115 -0.00002 0.00244 -0.00130 0.00116 -0.04999 D19 -0.18003 0.00001 0.00252 -0.00009 0.00242 -0.17760 D20 2.94822 0.00000 0.00253 0.00010 0.00261 2.95083 D21 2.94673 0.00001 0.00271 -0.00010 0.00261 2.94935 D22 -0.20820 0.00000 0.00272 0.00009 0.00280 -0.20540 D23 -0.01425 0.00000 0.00019 0.00005 0.00025 -0.01401 D24 3.12543 0.00000 0.00023 0.00003 0.00027 3.12569 D25 -3.14054 0.00000 0.00000 0.00006 0.00005 -3.14049 D26 -0.00086 0.00000 0.00004 0.00004 0.00007 -0.00079 D27 0.12872 0.00000 -0.00169 -0.00003 -0.00171 0.12701 D28 -3.02486 -0.00001 -0.00156 0.00002 -0.00153 -3.02639 D29 -0.89275 0.00000 -0.00151 0.00280 0.00125 -0.89150 D30 -2.99986 0.00000 -0.00170 -0.00021 -0.00190 -3.00176 D31 0.12974 0.00000 -0.00156 -0.00016 -0.00172 0.12802 D32 2.26185 0.00001 -0.00152 0.00262 0.00107 2.26291 D33 -0.00917 0.00000 0.00020 -0.00008 0.00012 -0.00905 D34 3.14132 0.00001 0.00012 -0.00007 0.00005 3.14137 D35 3.11864 0.00000 0.00021 0.00011 0.00032 3.11895 D36 -0.01406 0.00000 0.00013 0.00012 0.00025 -0.01381 D37 -0.00872 -0.00001 -0.00009 0.00015 0.00006 -0.00866 D38 3.13475 -0.00001 -0.00014 0.00012 -0.00002 3.13473 D39 -3.13772 0.00000 -0.00023 0.00009 -0.00013 -3.13785 D40 0.00575 0.00000 -0.00028 0.00007 -0.00021 0.00554 D41 1.44906 -0.00002 0.00219 -0.00307 -0.00089 1.44818 D42 -1.69065 -0.00002 0.00214 -0.00310 -0.00096 -1.69162 D43 0.23211 0.00000 0.00128 -0.00151 -0.00023 0.23189 D44 -1.87184 0.00001 0.00251 -0.00269 -0.00017 -1.87201 D45 2.41699 -0.00001 0.00196 -0.00080 0.00120 2.41819 D46 -0.05819 0.00001 0.00103 -0.00015 0.00087 -0.05733 D47 3.08368 0.00001 0.00094 -0.00007 0.00086 3.08454 D48 3.08161 0.00001 0.00107 -0.00013 0.00094 3.08255 D49 -0.05970 0.00001 0.00098 -0.00005 0.00093 -0.05877 D50 0.48653 0.00000 -0.00147 -0.00017 -0.00165 0.48488 D51 1.85036 0.00000 -0.00286 -0.00468 -0.00753 1.84283 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.015946 0.001800 NO RMS Displacement 0.003838 0.001200 NO Predicted change in Energy=-2.922422D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413515 -0.393634 -0.129774 2 6 0 0.051449 -0.553433 -0.141961 3 6 0 0.865454 0.667438 0.101574 4 6 0 0.151336 1.956224 0.102636 5 6 0 -1.191885 2.028517 0.037761 6 6 0 -1.998868 0.816393 -0.047804 7 1 0 -2.002061 -1.309619 -0.202244 8 1 0 0.767966 2.852457 0.170391 9 1 0 -1.720492 2.980941 0.044849 10 1 0 -3.081615 0.935108 -0.042569 11 6 0 2.188744 0.624888 0.328146 12 1 0 2.762073 -0.289615 0.359744 13 6 0 0.598845 -1.756320 -0.381841 14 1 0 0.015349 -2.647911 -0.560704 15 16 0 -1.792047 0.406090 -3.762561 16 8 0 -2.153882 1.764656 -3.804043 17 8 0 -2.414625 -0.825982 -3.490424 18 1 0 1.663254 -1.934510 -0.418052 19 1 0 2.788987 1.504593 0.505806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473704 0.000000 3 C 2.524499 1.487427 0.000000 4 C 2.832773 2.523525 1.473409 0.000000 5 C 2.438032 2.871349 2.467641 1.346729 0.000000 6 C 1.346671 2.467608 2.872080 2.438283 1.458693 7 H 1.091176 2.189144 3.496241 3.923747 3.443419 8 H 3.922508 3.494431 2.188275 1.089981 2.130138 9 H 3.393005 3.958089 3.470249 2.134742 1.089306 10 H 2.134412 3.470119 3.958760 3.393484 2.184737 11 C 3.771386 2.485452 1.343221 2.444247 3.671941 12 H 4.205471 2.769259 2.140039 3.453382 4.594692 13 C 2.443368 1.343176 2.485835 3.770671 4.208060 14 H 2.703538 2.136232 3.486090 4.653661 4.866677 15 S 3.738982 4.174674 4.697037 4.595585 4.175513 16 O 4.325114 4.862907 5.057086 4.540140 3.969196 17 O 3.533145 4.167494 5.088385 5.218707 4.700142 18 H 3.453102 2.140447 2.770673 4.206521 4.905626 19 H 4.654917 3.485568 2.136401 2.706237 4.042389 6 7 8 9 10 6 C 0.000000 7 H 2.131616 0.000000 8 H 3.442170 5.013460 0.000000 9 H 2.184341 4.306882 2.494933 0.000000 10 H 1.089248 2.495943 4.305909 2.458807 0.000000 11 C 4.208813 4.646125 2.646802 4.573114 5.292481 12 H 4.904683 4.904407 3.726249 5.557795 5.984187 13 C 3.671314 2.645092 4.644824 5.291789 4.572164 14 H 4.039992 2.447338 5.599551 5.921470 4.764208 15 S 3.743066 3.957729 5.292116 4.596885 3.972554 16 O 3.877185 4.737844 5.051399 4.059698 3.962010 17 O 3.836910 3.349066 6.087804 5.241435 3.928615 18 H 4.595181 3.724459 4.905390 5.985455 5.557830 19 H 4.868640 5.601362 2.452298 4.767335 5.923596 11 12 13 14 15 11 C 0.000000 12 H 1.079824 0.000000 13 C 2.949918 2.716750 0.000000 14 H 4.028016 3.735409 1.080459 0.000000 15 S 5.712133 6.182024 4.671365 4.779696 0.000000 16 O 6.101841 6.761935 5.629053 5.890293 1.406537 17 O 6.154471 6.473769 4.428297 4.219889 1.407004 18 H 2.717254 2.125571 1.079828 1.801355 5.348201 19 H 1.079692 1.800345 4.027182 5.106251 6.357007 16 17 18 19 16 O 0.000000 17 O 2.622546 0.000000 18 H 6.302324 5.224691 0.000000 19 H 6.563108 6.962687 3.734731 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.599680 0.429148 1.421190 2 6 0 -1.484693 0.886893 0.335360 3 6 0 -2.154640 -0.163498 -0.477222 4 6 0 -1.700586 -1.551133 -0.279133 5 6 0 -0.829962 -1.885939 0.692257 6 6 0 -0.289428 -0.870485 1.589175 7 1 0 -0.197972 1.202279 2.078126 8 1 0 -2.115965 -2.298634 -0.954973 9 1 0 -0.498883 -2.912708 0.842985 10 1 0 0.367682 -1.208719 2.389341 11 6 0 -3.140889 0.109952 -1.347153 12 1 0 -3.529296 1.102590 -1.519867 13 6 0 -1.646496 2.199790 0.102459 14 1 0 -1.163116 2.969319 0.686893 15 16 0 2.524050 0.224624 -0.623430 16 8 0 2.798374 -1.150062 -0.738889 17 8 0 2.668311 1.233941 0.346172 18 1 0 -2.268796 2.596969 -0.685589 19 1 0 -3.633698 -0.644475 -1.941892 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4008075 0.5680273 0.5089391 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 320.6383708603 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000991 -0.000021 -0.000407 Ang= 0.12 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) = -0.139242827888E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114043 -0.000089261 0.000022122 2 6 -0.000048660 -0.000066915 0.000001026 3 6 0.000060603 0.000007515 -0.000037892 4 6 0.000038174 0.000078901 0.000010916 5 6 -0.000023989 0.000029284 0.000013440 6 6 -0.000023698 0.000015587 -0.000031819 7 1 -0.000023157 0.000034260 -0.000026927 8 1 0.000010812 -0.000030420 0.000013474 9 1 -0.000018423 -0.000001619 0.000019348 10 1 -0.000019243 0.000015064 -0.000002856 11 6 -0.000084054 -0.000014604 -0.000009966 12 1 0.000013874 0.000006042 0.000002972 13 6 0.000000047 0.000048370 0.000024184 14 1 0.000006947 -0.000004416 -0.000002812 15 16 -0.000013011 -0.000010411 0.000037110 16 8 -0.000010412 0.000002137 -0.000036238 17 8 0.000010184 -0.000000924 0.000001651 18 1 -0.000001554 -0.000011612 -0.000001934 19 1 0.000011516 -0.000006978 0.000004203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114043 RMS 0.000033464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000067829 RMS 0.000017143 Search for a local minimum. Step number 74 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 DE= -6.13D-07 DEPred=-2.92D-07 R= 2.10D+00 Trust test= 2.10D+00 RLast= 2.37D-02 DXMaxT set to 6.11D-01 ITU= 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 0 1 -1 ITU= -1 1 1 1 0 0 0 1 1 1 1 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 ITU= 0 0 0 -1 0 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00003 0.00008 0.00028 0.00032 0.00091 Eigenvalues --- 0.00177 0.00261 0.00827 0.01058 0.01649 Eigenvalues --- 0.01733 0.01959 0.01985 0.02206 0.02359 Eigenvalues --- 0.02609 0.02710 0.03251 0.04157 0.04439 Eigenvalues --- 0.08519 0.10413 0.13041 0.14693 0.15892 Eigenvalues --- 0.15993 0.16046 0.16074 0.16113 0.17952 Eigenvalues --- 0.22294 0.24651 0.25095 0.30381 0.33525 Eigenvalues --- 0.33782 0.34079 0.34907 0.36528 0.37154 Eigenvalues --- 0.37182 0.37224 0.41650 0.43469 0.43631 Eigenvalues --- 0.47183 0.53552 0.56575 0.65361 0.75090 Eigenvalues --- 0.78157 Eigenvalue 1 is 3.07D-05 Eigenvector: R11 D44 D16 D14 D43 1 -0.46445 0.26706 0.23270 0.22647 0.21958 D18 D15 D13 D32 D29 1 0.20734 0.20092 0.19468 -0.19355 -0.19334 Eigenvalue 2 is 7.84D-05 Eigenvector: R11 D51 D43 D18 D17 1 0.51869 -0.27211 0.25701 0.24738 0.23860 D14 D16 D45 D13 D15 1 0.22664 0.22276 0.21997 0.21786 0.21398 En-DIIS/RFO-DIIS IScMMF= 0 using points: 74 73 72 71 70 RFO step: Lambda=-2.02480760D-07. DidBck=F Rises=F RFO-DIIS coefs: 7.32651 -3.65724 -2.66927 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05885769 RMS(Int)= 0.00358817 Iteration 2 RMS(Cart)= 0.00377038 RMS(Int)= 0.00040213 Iteration 3 RMS(Cart)= 0.00000613 RMS(Int)= 0.00040208 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78490 -0.00005 0.00034 0.00047 0.00085 2.78575 R2 2.54484 0.00007 -0.00010 -0.00011 0.00026 2.54510 R3 2.06202 -0.00001 0.00016 0.00032 0.00048 2.06250 R4 7.06565 -0.00002 -0.00064 -0.07033 -0.07076 6.99489 R5 2.81083 0.00002 -0.00017 -0.00038 -0.00066 2.81017 R6 2.53824 -0.00003 0.00003 -0.00002 0.00001 2.53824 R7 2.78434 0.00004 -0.00026 -0.00016 -0.00058 2.78376 R8 2.53832 -0.00006 0.00016 0.00013 0.00030 2.53862 R9 2.54495 0.00004 -0.00008 -0.00018 -0.00019 2.54476 R10 2.05977 -0.00002 0.00009 0.00018 0.00027 2.06004 R11 8.57962 0.00003 0.08139 0.15913 0.24021 8.81983 R12 2.75653 0.00002 -0.00018 -0.00017 0.00019 2.75672 R13 2.05849 0.00001 -0.00009 -0.00031 -0.00040 2.05809 R14 2.05838 0.00002 0.00005 0.00002 0.00007 2.05845 R15 2.04057 0.00000 -0.00004 -0.00005 -0.00010 2.04047 R16 2.04032 0.00000 -0.00008 -0.00009 -0.00017 2.04015 R17 2.04177 0.00000 0.00003 0.00016 0.00019 2.04196 R18 2.04058 0.00000 -0.00003 -0.00010 -0.00013 2.04045 R19 2.65797 0.00001 -0.00006 -0.00032 -0.00072 2.65725 R20 2.65885 0.00000 0.00022 0.00044 0.00066 2.65951 A1 2.12942 0.00001 0.00006 0.00012 -0.00067 2.12875 A2 2.03152 0.00002 -0.00054 -0.00112 -0.00178 2.02974 A3 1.68685 0.00000 0.02063 -0.00067 0.02010 1.70695 A4 2.12218 -0.00003 0.00050 0.00102 0.00248 2.12466 A5 1.39281 -0.00001 0.00562 0.05126 0.05732 1.45013 A6 1.63125 -0.00001 -0.02489 -0.05114 -0.07656 1.55469 A7 2.04166 -0.00001 0.00055 0.00005 0.00104 2.04270 A8 2.09868 0.00003 -0.00054 -0.00035 -0.00111 2.09757 A9 2.14275 -0.00002 0.00000 0.00029 0.00007 2.14283 A10 2.04073 0.00003 0.00029 -0.00018 0.00041 2.04114 A11 2.14213 -0.00003 0.00021 0.00045 0.00051 2.14264 A12 2.10025 0.00000 -0.00048 -0.00026 -0.00089 2.09937 A13 2.12978 -0.00002 0.00046 0.00064 0.00076 2.13054 A14 2.03205 -0.00001 -0.00010 -0.00010 0.00003 2.03208 A15 1.78090 -0.00002 -0.00701 -0.04732 -0.05345 1.72745 A16 2.12129 0.00003 -0.00035 -0.00053 -0.00077 2.12052 A17 0.99368 0.00001 -0.01550 0.01184 -0.00350 0.99018 A18 1.95565 0.00002 0.02107 0.03818 0.05911 2.01476 A19 2.10598 -0.00002 0.00001 -0.00033 -0.00034 2.10564 A20 2.13014 0.00002 -0.00025 -0.00029 -0.00054 2.12960 A21 2.04707 -0.00001 0.00025 0.00062 0.00087 2.04794 A22 2.10569 0.00001 0.00012 0.00001 0.00057 2.10626 A23 2.12974 0.00001 -0.00038 -0.00058 -0.00118 2.12856 A24 2.04775 -0.00002 0.00026 0.00057 0.00061 2.04836 A25 2.15896 0.00001 -0.00015 -0.00035 -0.00050 2.15846 A26 2.15272 0.00001 -0.00004 -0.00011 -0.00015 2.15258 A27 1.97147 -0.00002 0.00019 0.00046 0.00065 1.97212 A28 2.15135 0.00000 0.00008 -0.00009 -0.00001 2.15134 A29 2.15975 0.00001 0.00007 0.00015 0.00022 2.15997 A30 1.97209 -0.00001 -0.00015 -0.00005 -0.00021 1.97188 A31 1.83516 0.00002 -0.01823 -0.00509 -0.02335 1.81181 A32 1.23405 -0.00001 -0.01266 -0.02815 -0.04059 1.19346 A33 2.40042 0.00001 0.00009 0.00114 -0.00068 2.39974 A34 1.45530 -0.00001 0.01175 0.00682 0.01746 1.47276 D1 0.12240 0.00000 -0.00710 -0.00192 -0.00908 0.11332 D2 -3.00494 0.00000 -0.00777 -0.00130 -0.00920 -3.01414 D3 -3.03086 -0.00002 -0.00539 -0.00024 -0.00558 -3.03644 D4 0.12498 -0.00001 -0.00607 0.00038 -0.00569 0.11929 D5 1.55542 -0.00001 0.01223 0.05814 0.07094 1.62636 D6 -1.57192 -0.00001 0.01155 0.05876 0.07083 -1.50109 D7 -0.00383 -0.00001 0.00071 0.00074 0.00135 -0.00248 D8 3.13747 0.00000 0.00005 -0.00058 -0.00041 3.13706 D9 -3.13315 0.00001 -0.00108 -0.00101 -0.00232 -3.13547 D10 0.00815 0.00001 -0.00173 -0.00233 -0.00408 0.00408 D11 -1.60094 -0.00001 -0.02734 -0.03024 -0.05794 -1.65888 D12 1.54037 0.00000 -0.02799 -0.03156 -0.05970 1.48067 D13 -1.92213 0.00001 -0.00573 0.00450 -0.00163 -1.92376 D14 1.99372 0.00000 -0.00945 0.00298 -0.00773 1.98598 D15 0.19693 0.00001 -0.00842 0.00609 -0.00105 0.19588 D16 -2.17041 0.00001 -0.01214 0.00457 -0.00715 -2.17756 D17 2.31734 -0.00001 -0.00381 0.01401 0.01012 2.32746 D18 -0.04999 -0.00002 -0.00753 0.01248 0.00401 -0.04598 D19 -0.17760 0.00001 0.01011 0.00232 0.01257 -0.16503 D20 2.95083 0.00000 0.01196 0.00397 0.01599 2.96683 D21 2.94935 0.00001 0.01080 0.00168 0.01268 2.96203 D22 -0.20540 0.00000 0.01265 0.00333 0.01610 -0.18930 D23 -0.01401 0.00000 0.00123 0.00033 0.00159 -0.01242 D24 3.12569 0.00000 0.00130 0.00072 0.00205 3.12775 D25 -3.14049 0.00000 0.00051 0.00099 0.00146 -3.13903 D26 -0.00079 0.00000 0.00058 0.00138 0.00193 0.00113 D27 0.12701 0.00000 -0.00746 -0.00163 -0.00929 0.11771 D28 -3.02639 -0.00001 -0.00603 -0.00059 -0.00681 -3.03320 D29 -0.89150 0.00000 0.01522 0.01295 0.02845 -0.86306 D30 -3.00176 0.00000 -0.00926 -0.00324 -0.01264 -3.01440 D31 0.12802 0.00000 -0.00784 -0.00221 -0.01015 0.11787 D32 2.26291 0.00001 0.01342 0.01134 0.02510 2.28802 D33 -0.00905 0.00000 -0.00005 -0.00055 -0.00056 -0.00961 D34 3.14137 0.00001 -0.00025 -0.00038 -0.00059 3.14078 D35 3.11895 0.00000 0.00187 0.00116 0.00298 3.12194 D36 -0.01381 0.00000 0.00167 0.00132 0.00295 -0.01086 D37 -0.00866 -0.00001 0.00106 0.00042 0.00153 -0.00713 D38 3.13473 0.00000 0.00088 0.00020 0.00100 3.13573 D39 -3.13785 0.00000 -0.00043 -0.00067 -0.00108 -3.13893 D40 0.00554 0.00000 -0.00062 -0.00089 -0.00161 0.00393 D41 1.44818 -0.00002 -0.01987 -0.05727 -0.07657 1.37160 D42 -1.69162 -0.00002 -0.02005 -0.05749 -0.07711 -1.76872 D43 0.23189 0.00000 -0.01269 0.02714 0.01531 0.24720 D44 -1.87201 0.00001 -0.01973 -0.00183 -0.02118 -1.89319 D45 2.41819 -0.00001 -0.00580 0.01732 0.01133 2.42952 D46 -0.05733 0.00001 0.00255 0.00007 0.00275 -0.05458 D47 3.08454 0.00001 0.00318 0.00133 0.00443 3.08897 D48 3.08255 0.00001 0.00273 0.00028 0.00325 3.08580 D49 -0.05877 0.00001 0.00336 0.00154 0.00493 -0.05384 D50 0.48488 0.00000 -0.00321 -0.01513 -0.01866 0.46623 D51 1.84283 0.00000 -0.04127 -0.06218 -0.10354 1.73929 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.221166 0.001800 NO RMS Displacement 0.061494 0.001200 NO Predicted change in Energy=-7.734525D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413523 -0.356885 -0.174535 2 6 0 0.050626 -0.528203 -0.167868 3 6 0 0.871040 0.677790 0.121798 4 6 0 0.166059 1.970576 0.163420 5 6 0 -1.175451 2.056353 0.083411 6 6 0 -1.990239 0.854632 -0.058249 7 1 0 -2.006245 -1.266417 -0.287013 8 1 0 0.788119 2.859196 0.271917 9 1 0 -1.696105 3.012247 0.119661 10 1 0 -3.072077 0.981458 -0.067358 11 6 0 2.193578 0.619684 0.350235 12 1 0 2.761224 -0.298839 0.350660 13 6 0 0.591205 -1.729082 -0.432058 14 1 0 0.002796 -2.609825 -0.645784 15 16 0 -1.827325 0.289054 -3.795710 16 8 0 -2.184811 1.647691 -3.855588 17 8 0 -2.426754 -0.925650 -3.413849 18 1 0 1.654313 -1.916610 -0.454787 19 1 0 2.798038 1.489112 0.560627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474153 0.000000 3 C 2.525389 1.487079 0.000000 4 C 2.833084 2.523286 1.473101 0.000000 5 C 2.438633 2.871643 2.467800 1.346628 0.000000 6 C 1.346810 2.467667 2.872387 2.438050 1.458794 7 H 1.091430 2.188578 3.496545 3.924272 3.445030 8 H 3.922973 3.494535 2.188137 1.090126 2.129718 9 H 3.393737 3.958349 3.469860 2.134162 1.089095 10 H 2.133881 3.469935 3.959313 3.393690 2.185251 11 C 3.773625 2.485622 1.343378 2.443490 3.672270 12 H 4.208054 2.769264 2.139855 3.452563 4.595190 13 C 2.442985 1.343180 2.485578 3.771315 4.209074 14 H 2.702550 2.136315 3.485892 4.654196 4.867567 15 S 3.701537 4.166035 4.772752 4.740866 4.312292 16 O 4.261849 4.830214 5.108672 4.667255 4.086750 17 O 3.441407 4.102653 5.093846 5.282770 4.763289 18 H 3.452956 2.140516 2.770718 4.208004 4.907307 19 H 4.656760 3.485475 2.136384 2.704976 4.042043 6 7 8 9 10 6 C 0.000000 7 H 2.133410 0.000000 8 H 3.441883 5.014135 0.000000 9 H 2.184827 4.309122 2.493586 0.000000 10 H 1.089284 2.497436 4.306056 2.460159 0.000000 11 C 4.210271 4.647791 2.645158 4.572434 5.294561 12 H 4.906538 4.906281 3.724585 5.557377 5.986760 13 C 3.671398 2.642317 4.646144 5.293050 4.571615 14 H 4.039784 2.443299 5.600812 5.922826 4.763059 15 S 3.783522 3.842195 5.476474 4.771072 3.991170 16 O 3.884145 4.610709 5.228992 4.231247 3.947377 17 O 3.823611 3.173335 6.184281 5.341028 3.905445 18 H 4.595627 3.721637 4.907822 5.987397 5.557667 19 H 4.869617 5.602907 2.449543 4.765681 5.925397 11 12 13 14 15 11 C 0.000000 12 H 1.079772 0.000000 13 C 2.948946 2.714264 0.000000 14 H 4.027568 3.733963 1.080561 0.000000 15 S 5.784966 6.212310 4.608288 4.655629 0.000000 16 O 6.157599 6.778257 5.552424 5.763238 1.406156 17 O 6.156610 6.440461 4.317946 4.049858 1.407352 18 H 2.715079 2.119240 1.079761 1.801259 5.305518 19 H 1.079603 1.800614 4.026451 5.105888 6.466204 16 17 18 19 16 O 0.000000 17 O 2.622166 0.000000 18 H 6.245683 5.137427 0.000000 19 H 6.660097 6.994711 3.733378 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.537682 0.336065 1.397036 2 6 0 -1.428290 0.888370 0.360261 3 6 0 -2.191762 -0.085811 -0.464048 4 6 0 -1.833441 -1.507411 -0.320221 5 6 0 -0.956745 -1.933354 0.608964 6 6 0 -0.314243 -0.986901 1.514226 7 1 0 -0.061793 1.059686 2.061204 8 1 0 -2.323408 -2.202686 -1.002057 9 1 0 -0.696517 -2.985261 0.718051 10 1 0 0.347126 -1.394509 2.277762 11 6 0 -3.175480 0.283567 -1.301021 12 1 0 -3.494458 1.306334 -1.435590 13 6 0 -1.512720 2.216758 0.180291 14 1 0 -0.959956 2.931448 0.772980 15 16 0 2.568251 0.228903 -0.613704 16 8 0 2.793907 -1.145110 -0.809769 17 8 0 2.664829 1.156111 0.440619 18 1 0 -2.135689 2.682361 -0.568714 19 1 0 -3.735033 -0.415536 -1.904093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4122509 0.5629882 0.5020360 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 320.5093815279 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999513 -0.027887 -0.001516 0.013924 Ang= -3.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139382419435E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000584407 0.000134296 0.000342592 2 6 -0.000385631 -0.000207727 -0.000081943 3 6 0.000296581 0.000095072 -0.000108214 4 6 0.000115163 0.000356062 -0.000022276 5 6 -0.000174458 -0.000210985 0.000044307 6 6 -0.000077962 -0.000240798 -0.000180438 7 1 -0.000179737 0.000235310 -0.000158412 8 1 0.000013541 -0.000093913 0.000057018 9 1 -0.000122556 -0.000011083 0.000006308 10 1 0.000002608 0.000097178 0.000041850 11 6 -0.000211662 -0.000099169 0.000034726 12 1 0.000061704 0.000013264 0.000023787 13 6 0.000053285 -0.000058802 -0.000020437 14 1 -0.000007777 0.000022713 0.000031473 15 16 -0.000089417 -0.000436789 0.000216821 16 8 -0.000069631 0.000283324 -0.000131519 17 8 0.000129473 0.000133510 -0.000087898 18 1 0.000017036 0.000000431 -0.000003652 19 1 0.000045034 -0.000011892 -0.000004092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000584407 RMS 0.000173275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000270404 RMS 0.000080906 Search for a local minimum. Step number 75 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 57 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 DE= -1.40D-05 DEPred=-7.73D-06 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 3.54D-01 DXNew= 1.0268D+00 1.0609D+00 Trust test= 1.80D+00 RLast= 3.54D-01 DXMaxT set to 1.03D+00 ITU= 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 0 1 ITU= -1 -1 1 1 1 0 0 0 1 1 1 1 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 ITU= 1 0 0 0 -1 0 1 0 -1 1 1 1 0 1 0 Eigenvalues --- -0.00425 -0.00009 0.00002 0.00006 0.00034 Eigenvalues --- 0.00150 0.00167 0.00606 0.01045 0.01277 Eigenvalues --- 0.01658 0.01848 0.01969 0.02084 0.02211 Eigenvalues --- 0.02392 0.02579 0.03180 0.04155 0.04435 Eigenvalues --- 0.07498 0.08871 0.12261 0.14466 0.15247 Eigenvalues --- 0.15957 0.15989 0.16057 0.16105 0.16613 Eigenvalues --- 0.21909 0.22868 0.24973 0.27075 0.33324 Eigenvalues --- 0.33637 0.33942 0.34135 0.36443 0.37120 Eigenvalues --- 0.37161 0.37221 0.39542 0.42018 0.43442 Eigenvalues --- 0.46480 0.52942 0.56950 0.61491 0.74185 Eigenvalues --- 0.78106 Eigenvalue 2 is -9.04D-05 should be greater than 0.000000 Eigenvector: R4 D6 D5 A5 D42 1 -0.56761 0.32232 0.31633 0.30283 -0.24962 D41 A15 A6 A18 A3 1 -0.24716 -0.23493 -0.15800 0.15011 -0.14322 Eigenvalue 3 is 1.56D-05 Eigenvector: R11 D44 D43 D16 D14 1 -0.43553 0.27934 0.27591 0.25692 0.23858 D18 D15 D13 D51 D17 1 0.23542 0.21893 0.20059 0.19817 0.19743 Eigenvalue 4 is 5.99D-05 Eigenvector: R11 D51 D43 D18 D17 1 -0.42902 0.28596 -0.22639 -0.21644 -0.21603 D45 D14 D13 D16 D15 1 -0.20010 -0.19711 -0.19670 -0.19606 -0.19565 Use linear search instead of GDIIS. RFO step: Lambda=-4.26809767D-03 EMin=-4.24965301D-03 I= 1 Eig= -4.25D-03 Dot1= -1.68D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.68D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.39D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08465390 RMS(Int)= 0.01010864 Iteration 2 RMS(Cart)= 0.01096725 RMS(Int)= 0.00219042 Iteration 3 RMS(Cart)= 0.00016413 RMS(Int)= 0.00218584 Iteration 4 RMS(Cart)= 0.00000077 RMS(Int)= 0.00218584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78575 -0.00024 0.00000 -0.02106 -0.02090 2.76484 R2 2.54510 -0.00016 0.00000 0.00329 0.00133 2.54643 R3 2.06250 -0.00008 0.00000 -0.00622 -0.00622 2.05628 R4 6.99489 -0.00005 0.00000 0.03350 0.03760 7.03249 R5 2.81017 0.00016 0.00000 0.01638 0.01653 2.82670 R6 2.53824 0.00006 0.00000 -0.00734 -0.00734 2.53090 R7 2.78376 0.00020 0.00000 0.02192 0.02161 2.80537 R8 2.53862 -0.00009 0.00000 -0.01440 -0.01440 2.52422 R9 2.54476 0.00021 0.00000 0.00773 0.00732 2.55208 R10 2.06004 -0.00006 0.00000 -0.00952 -0.00952 2.05052 R11 8.81983 0.00005 0.00000 0.28294 0.28008 9.09992 R12 2.75672 -0.00012 0.00000 -0.00492 -0.00726 2.74947 R13 2.05809 0.00005 0.00000 0.00167 0.00167 2.05976 R14 2.05845 0.00001 0.00000 0.00668 0.00668 2.06513 R15 2.04047 0.00002 0.00000 0.00216 0.00216 2.04263 R16 2.04015 0.00001 0.00000 0.00081 0.00081 2.04096 R17 2.04196 -0.00002 0.00000 -0.00052 -0.00052 2.04144 R18 2.04045 0.00002 0.00000 0.00022 0.00022 2.04067 R19 2.65725 0.00027 0.00000 0.00770 0.01126 2.66851 R20 2.65951 -0.00019 0.00000 -0.01120 -0.01120 2.64831 A1 2.12875 0.00016 0.00000 0.01795 0.01767 2.14642 A2 2.02974 0.00007 0.00000 0.04072 0.03919 2.06893 A3 1.70695 0.00000 0.00000 -0.08120 -0.07758 1.62937 A4 2.12466 -0.00023 0.00000 -0.05928 -0.06052 2.06414 A5 1.45013 0.00000 0.00000 0.00219 0.00107 1.45119 A6 1.55469 -0.00010 0.00000 -0.00325 -0.00252 1.55217 A7 2.04270 -0.00005 0.00000 -0.02071 -0.02008 2.02262 A8 2.09757 0.00006 0.00000 0.02310 0.02279 2.12036 A9 2.14283 -0.00001 0.00000 -0.00236 -0.00269 2.14014 A10 2.04114 -0.00002 0.00000 0.01010 0.00834 2.04948 A11 2.14264 -0.00008 0.00000 -0.01797 -0.01829 2.12435 A12 2.09937 0.00011 0.00000 0.00719 0.00662 2.10599 A13 2.13054 -0.00011 0.00000 -0.01014 -0.01082 2.11972 A14 2.03208 -0.00002 0.00000 -0.01698 -0.01766 2.01442 A15 1.72745 -0.00002 0.00000 -0.01636 -0.02009 1.70736 A16 2.12052 0.00012 0.00000 0.02671 0.02703 2.14755 A17 0.99018 0.00000 0.00000 0.09551 0.09610 1.08629 A18 2.01476 0.00003 0.00000 -0.02941 -0.02823 1.98653 A19 2.10564 0.00000 0.00000 -0.00438 -0.00327 2.10238 A20 2.12960 0.00012 0.00000 0.02187 0.02132 2.15092 A21 2.04794 -0.00011 0.00000 -0.01749 -0.01807 2.02987 A22 2.10626 0.00002 0.00000 0.00371 0.00298 2.10924 A23 2.12856 0.00009 0.00000 0.01416 0.01429 2.14285 A24 2.04836 -0.00012 0.00000 -0.01781 -0.01778 2.03058 A25 2.15846 0.00006 0.00000 0.01197 0.01197 2.17043 A26 2.15258 0.00002 0.00000 0.00985 0.00985 2.16243 A27 1.97212 -0.00007 0.00000 -0.02183 -0.02183 1.95030 A28 2.15134 -0.00003 0.00000 -0.00098 -0.00098 2.15036 A29 2.15997 0.00001 0.00000 0.00826 0.00826 2.16823 A30 1.97188 0.00002 0.00000 -0.00728 -0.00728 1.96460 A31 1.81181 0.00003 0.00000 0.22199 0.22330 2.03511 A32 1.19346 0.00002 0.00000 -0.14010 -0.14826 1.04520 A33 2.39974 0.00002 0.00000 0.05894 0.06541 2.46515 A34 1.47276 -0.00004 0.00000 -0.20003 -0.19467 1.27809 D1 0.11332 0.00002 0.00000 0.03310 0.03325 0.14657 D2 -3.01414 0.00001 0.00000 0.03079 0.03146 -2.98267 D3 -3.03644 -0.00006 0.00000 -0.05041 -0.05254 -3.08898 D4 0.11929 -0.00008 0.00000 -0.05272 -0.05433 0.06496 D5 1.62636 0.00004 0.00000 -0.01261 -0.01361 1.61275 D6 -1.50109 0.00003 0.00000 -0.01492 -0.01540 -1.51649 D7 -0.00248 -0.00004 0.00000 -0.04018 -0.03932 -0.04180 D8 3.13706 -0.00001 0.00000 -0.00239 -0.00160 3.13546 D9 -3.13547 0.00005 0.00000 0.04736 0.04579 -3.08968 D10 0.00408 0.00008 0.00000 0.08516 0.08351 0.08758 D11 -1.65888 -0.00003 0.00000 0.05556 0.05398 -1.60490 D12 1.48067 0.00000 0.00000 0.09336 0.09169 1.57236 D13 -1.92376 -0.00007 0.00000 -0.04288 -0.04444 -1.96820 D14 1.98598 -0.00008 0.00000 -0.04413 -0.04233 1.94365 D15 0.19588 0.00009 0.00000 -0.01981 -0.02026 0.17561 D16 -2.17756 0.00008 0.00000 -0.02106 -0.01816 -2.19572 D17 2.32746 -0.00012 0.00000 -0.07950 -0.08119 2.24627 D18 -0.04598 -0.00013 0.00000 -0.08075 -0.07908 -0.12506 D19 -0.16503 0.00001 0.00000 -0.03341 -0.03411 -0.19914 D20 2.96683 -0.00004 0.00000 -0.11300 -0.11201 2.85482 D21 2.96203 0.00002 0.00000 -0.03081 -0.03208 2.92995 D22 -0.18930 -0.00003 0.00000 -0.11041 -0.10998 -0.29928 D23 -0.01242 -0.00002 0.00000 -0.00511 -0.00537 -0.01779 D24 3.12775 0.00000 0.00000 -0.00566 -0.00592 3.12183 D25 -3.13903 -0.00003 0.00000 -0.00742 -0.00716 3.13700 D26 0.00113 -0.00001 0.00000 -0.00797 -0.00771 -0.00657 D27 0.11771 -0.00001 0.00000 0.04577 0.04587 0.16358 D28 -3.03320 -0.00005 0.00000 -0.00378 -0.00177 -3.03498 D29 -0.86306 -0.00002 0.00000 -0.06078 -0.05819 -0.92125 D30 -3.01440 0.00004 0.00000 0.12343 0.12305 -2.89135 D31 0.11787 0.00000 0.00000 0.07388 0.07541 0.19328 D32 2.28802 0.00002 0.00000 0.01689 0.01899 2.30701 D33 -0.00961 0.00002 0.00000 0.03758 0.03669 0.02708 D34 3.14078 0.00002 0.00000 0.03861 0.03772 -3.10468 D35 3.12194 -0.00003 0.00000 -0.04458 -0.04370 3.07824 D36 -0.01086 -0.00003 0.00000 -0.04355 -0.04266 -0.05353 D37 -0.00713 -0.00002 0.00000 -0.05155 -0.05009 -0.05722 D38 3.13573 -0.00003 0.00000 -0.04628 -0.04453 3.09120 D39 -3.13893 0.00002 0.00000 0.00073 0.00150 -3.13743 D40 0.00393 0.00002 0.00000 0.00600 0.00706 0.01099 D41 1.37160 0.00004 0.00000 0.00638 -0.00009 1.37151 D42 -1.76872 0.00004 0.00000 0.01165 0.00547 -1.76325 D43 0.24720 0.00003 0.00000 0.07931 0.08113 0.32833 D44 -1.89319 0.00015 0.00000 0.10278 0.10055 -1.79265 D45 2.42952 0.00002 0.00000 0.03169 0.03324 2.46276 D46 -0.05458 0.00004 0.00000 0.04871 0.04670 -0.00788 D47 3.08897 0.00001 0.00000 0.01256 0.01128 3.10025 D48 3.08580 0.00004 0.00000 0.04370 0.04154 3.12734 D49 -0.05384 0.00001 0.00000 0.00756 0.00612 -0.04771 D50 0.46623 -0.00003 0.00000 0.00872 0.01693 0.48315 D51 1.73929 0.00003 0.00000 0.03312 0.03869 1.77797 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.497662 0.001800 NO RMS Displacement 0.088231 0.001200 NO Predicted change in Energy=-9.225616D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413608 -0.365100 -0.111858 2 6 0 0.036664 -0.542237 -0.189098 3 6 0 0.858492 0.681767 0.063708 4 6 0 0.148854 1.985002 0.106719 5 6 0 -1.199922 2.053061 0.112415 6 6 0 -1.999915 0.842579 0.004545 7 1 0 -2.051430 -1.237466 -0.239157 8 1 0 0.785798 2.859666 0.188482 9 1 0 -1.750500 2.990607 0.189403 10 1 0 -3.083871 0.971457 0.056356 11 6 0 2.162655 0.606691 0.342582 12 1 0 2.725457 -0.315209 0.384231 13 6 0 0.581661 -1.729659 -0.483583 14 1 0 -0.002458 -2.620359 -0.663793 15 16 0 -1.743570 0.321254 -3.754538 16 8 0 -2.132750 1.628855 -4.118939 17 8 0 -2.262448 -0.862224 -3.212189 18 1 0 1.643559 -1.906148 -0.569359 19 1 0 2.781800 1.463744 0.563005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463091 0.000000 3 C 2.507827 1.495827 0.000000 4 C 2.830556 2.546965 1.484539 0.000000 5 C 2.437922 2.890610 2.473841 1.350504 0.000000 6 C 1.347514 2.470399 2.863539 2.435730 1.454955 7 H 1.088137 2.201360 3.498975 3.917292 3.417051 8 H 3.914934 3.503814 2.182682 1.085090 2.144639 9 H 3.386005 3.977211 3.486170 2.150727 1.089980 10 H 2.145800 3.476960 3.952999 3.388262 2.173080 11 C 3.733706 2.474380 1.335758 2.451687 3.667682 12 H 4.168988 2.758597 2.140620 3.465092 4.592514 13 C 2.445670 1.339296 2.488200 3.786090 4.223532 14 H 2.717015 2.132008 3.489202 4.671823 4.886438 15 S 3.721434 4.077648 4.634620 4.610708 4.271772 16 O 4.533180 4.986346 5.228675 4.815469 4.353674 17 O 3.252647 3.811481 4.780761 4.993618 4.547620 18 H 3.454042 2.141720 2.777483 4.222828 4.921945 19 H 4.626183 3.482153 2.135392 2.722556 4.050239 6 7 8 9 10 6 C 0.000000 7 H 2.094906 0.000000 8 H 3.444223 5.001922 0.000000 9 H 2.170347 4.260378 2.539676 0.000000 10 H 1.092819 2.456135 4.307798 2.423334 0.000000 11 C 4.182931 4.636577 2.644879 4.584682 5.266974 12 H 4.879937 4.904877 3.725645 5.567816 5.959136 13 C 3.676849 2.689826 4.642763 5.307806 4.585159 14 H 4.053203 2.508185 5.601642 5.938563 4.786946 15 S 3.803708 3.857756 5.328100 4.762370 4.091709 16 O 4.199880 4.824429 5.346653 4.534566 4.332423 17 O 3.650021 3.004039 5.891421 5.165000 3.836731 18 H 4.599976 3.769497 4.901333 6.006128 5.569625 19 H 4.854125 5.594650 2.464324 4.797149 5.908057 11 12 13 14 15 11 C 0.000000 12 H 1.080916 0.000000 13 C 2.939493 2.711020 0.000000 14 H 4.014269 3.722042 1.080286 0.000000 15 S 5.668021 6.124271 4.506893 4.608390 0.000000 16 O 6.276982 6.903629 5.644772 5.876393 1.412116 17 O 5.863075 6.173545 4.035677 3.833133 1.401427 18 H 2.723134 2.147307 1.079876 1.796771 5.155514 19 H 1.080031 1.788801 4.016688 5.092841 6.358100 16 17 18 19 16 O 0.000000 17 O 2.654146 0.000000 18 H 6.273458 4.830240 0.000000 19 H 6.789747 6.716149 3.732830 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621757 0.307824 1.442378 2 6 0 -1.410836 0.878621 0.350508 3 6 0 -2.106042 -0.105014 -0.536424 4 6 0 -1.731650 -1.534826 -0.397410 5 6 0 -0.943700 -1.961907 0.612836 6 6 0 -0.378652 -1.012400 1.559436 7 1 0 -0.138421 0.984979 2.143726 8 1 0 -2.177651 -2.205841 -1.124213 9 1 0 -0.688053 -3.009900 0.769076 10 1 0 0.215927 -1.434587 2.373368 11 6 0 -3.097907 0.263315 -1.351769 12 1 0 -3.456800 1.277532 -1.456355 13 6 0 -1.485729 2.202054 0.159122 14 1 0 -0.991054 2.920867 0.796007 15 16 0 2.514545 0.254586 -0.560082 16 8 0 3.030059 -1.016938 -0.894065 17 8 0 2.388195 1.131907 0.525432 18 1 0 -2.039573 2.669691 -0.641319 19 1 0 -3.645496 -0.421862 -1.981966 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3885122 0.5734555 0.5170154 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 321.1795472000 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 -0.008525 0.011424 -0.009742 Ang= -1.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124306235471E-01 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010653970 0.002102831 -0.005768225 2 6 0.004436716 0.009081762 0.001227067 3 6 -0.011833493 0.000465966 0.002076630 4 6 -0.001902102 -0.008114709 0.001340659 5 6 0.006701157 0.002092143 -0.001399980 6 6 -0.000534209 0.001377826 0.004511447 7 1 0.002160599 -0.005791850 0.001473691 8 1 -0.000726157 0.002311111 -0.000776343 9 1 0.002557346 0.000757188 -0.000319015 10 1 0.001523095 -0.002053581 -0.001218990 11 6 0.009568247 0.001223226 0.000959592 12 1 -0.000931668 -0.000376845 -0.000474887 13 6 0.000779200 -0.004071491 -0.000968006 14 1 -0.000595032 -0.000310208 -0.000062422 15 16 0.001086179 0.009798259 -0.003788855 16 8 0.001109150 -0.009008709 0.002951024 17 8 -0.002344568 -0.000994351 0.000617245 18 1 0.000048156 0.000669102 -0.000006875 19 1 -0.000448647 0.000842331 -0.000373756 ------------------------------------------------------------------- Cartesian Forces: Max 0.011833493 RMS 0.004042217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009061532 RMS 0.002027471 Search for a local minimum. Step number 76 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 57 61 62 63 64 65 66 67 68 69 70 71 72 73 74 76 75 ITU= 0 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 0 ITU= 1 -1 -1 1 1 1 0 0 0 1 1 1 1 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 1 1 0 0 0 -1 0 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.94831. Iteration 1 RMS(Cart)= 0.08342943 RMS(Int)= 0.00913349 Iteration 2 RMS(Cart)= 0.00804946 RMS(Int)= 0.00011955 Iteration 3 RMS(Cart)= 0.00006362 RMS(Int)= 0.00010677 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76484 0.00407 0.01982 0.00000 0.01981 2.78465 R2 2.54643 -0.00044 -0.00126 0.00000 -0.00116 2.54527 R3 2.05628 0.00320 0.00590 0.00000 0.00590 2.06218 R4 7.03249 0.00036 -0.03566 0.00000 -0.03584 6.99665 R5 2.82670 -0.00234 -0.01568 0.00000 -0.01568 2.81102 R6 2.53090 0.00361 0.00696 0.00000 0.00696 2.53786 R7 2.80537 -0.00623 -0.02050 0.00000 -0.02048 2.78489 R8 2.52422 0.00792 0.01366 0.00000 0.01366 2.53787 R9 2.55208 -0.00616 -0.00695 0.00000 -0.00693 2.54515 R10 2.05052 0.00138 0.00903 0.00000 0.00903 2.05955 R11 9.09992 -0.00001 -0.26561 0.00000 -0.26549 8.83443 R12 2.74947 0.00319 0.00688 0.00000 0.00700 2.75646 R13 2.05976 -0.00066 -0.00159 0.00000 -0.00159 2.05818 R14 2.06513 -0.00181 -0.00633 0.00000 -0.00633 2.05879 R15 2.04263 -0.00018 -0.00205 0.00000 -0.00205 2.04059 R16 2.04096 0.00033 -0.00077 0.00000 -0.00077 2.04020 R17 2.04144 0.00059 0.00049 0.00000 0.00049 2.04194 R18 2.04067 -0.00006 -0.00021 0.00000 -0.00021 2.04046 R19 2.66851 -0.00906 -0.01068 0.00000 -0.01083 2.65769 R20 2.64831 0.00195 0.01062 0.00000 0.01062 2.65893 A1 2.14642 -0.00308 -0.01675 0.00000 -0.01674 2.12968 A2 2.06893 -0.00117 -0.03716 0.00000 -0.03709 2.03184 A3 1.62937 -0.00025 0.07357 0.00000 0.07340 1.70278 A4 2.06414 0.00436 0.05739 0.00000 0.05745 2.12160 A5 1.45119 0.00058 -0.00101 0.00000 -0.00095 1.45025 A6 1.55217 0.00101 0.00239 0.00000 0.00234 1.55451 A7 2.02262 0.00190 0.01904 0.00000 0.01901 2.04163 A8 2.12036 -0.00234 -0.02161 0.00000 -0.02160 2.09876 A9 2.14014 0.00044 0.00255 0.00000 0.00257 2.14270 A10 2.04948 -0.00061 -0.00791 0.00000 -0.00783 2.04165 A11 2.12435 0.00264 0.01734 0.00000 0.01737 2.14172 A12 2.10599 -0.00194 -0.00628 0.00000 -0.00625 2.09973 A13 2.11972 0.00182 0.01026 0.00000 0.01030 2.13003 A14 2.01442 0.00084 0.01675 0.00000 0.01678 2.03121 A15 1.70736 -0.00002 0.01905 0.00000 0.01923 1.72659 A16 2.14755 -0.00262 -0.02563 0.00000 -0.02566 2.12189 A17 1.08629 -0.00023 -0.09114 0.00000 -0.09117 0.99512 A18 1.98653 -0.00041 0.02677 0.00000 0.02672 2.01325 A19 2.10238 0.00162 0.00310 0.00000 0.00304 2.10541 A20 2.15092 -0.00346 -0.02022 0.00000 -0.02019 2.13073 A21 2.02987 0.00184 0.01714 0.00000 0.01717 2.04704 A22 2.10924 -0.00165 -0.00283 0.00000 -0.00279 2.10645 A23 2.14285 -0.00116 -0.01355 0.00000 -0.01356 2.12930 A24 2.03058 0.00284 0.01686 0.00000 0.01686 2.04744 A25 2.17043 -0.00084 -0.01135 0.00000 -0.01135 2.15908 A26 2.16243 -0.00050 -0.00934 0.00000 -0.00934 2.15308 A27 1.95030 0.00135 0.02070 0.00000 0.02070 1.97100 A28 2.15036 -0.00001 0.00093 0.00000 0.00093 2.15128 A29 2.16823 -0.00066 -0.00783 0.00000 -0.00783 2.16039 A30 1.96460 0.00067 0.00691 0.00000 0.00691 1.97151 A31 2.03511 -0.00034 -0.21176 0.00000 -0.21188 1.82324 A32 1.04520 0.00012 0.14060 0.00000 0.14103 1.18623 A33 2.46515 -0.00097 -0.06203 0.00000 -0.06236 2.40278 A34 1.27809 0.00031 0.18461 0.00000 0.18439 1.46248 D1 0.14657 -0.00049 -0.03153 0.00000 -0.03155 0.11503 D2 -2.98267 -0.00041 -0.02984 0.00000 -0.02988 -3.01255 D3 -3.08898 0.00101 0.04983 0.00000 0.04994 -3.03904 D4 0.06496 0.00109 0.05152 0.00000 0.05161 0.11657 D5 1.61275 0.00007 0.01291 0.00000 0.01297 1.62572 D6 -1.51649 0.00015 0.01461 0.00000 0.01464 -1.50185 D7 -0.04180 0.00105 0.03729 0.00000 0.03725 -0.00455 D8 3.13546 -0.00003 0.00152 0.00000 0.00149 3.13695 D9 -3.08968 -0.00017 -0.04342 0.00000 -0.04336 -3.13303 D10 0.08758 -0.00125 -0.07919 0.00000 -0.07911 0.00847 D11 -1.60490 0.00058 -0.05119 0.00000 -0.05112 -1.65603 D12 1.57236 -0.00050 -0.08695 0.00000 -0.08688 1.48548 D13 -1.96820 0.00070 0.04214 0.00000 0.04222 -1.92598 D14 1.94365 0.00170 0.04014 0.00000 0.04006 1.98371 D15 0.17561 -0.00238 0.01922 0.00000 0.01924 0.19486 D16 -2.19572 -0.00138 0.01722 0.00000 0.01708 -2.17864 D17 2.24627 0.00182 0.07699 0.00000 0.07708 2.32335 D18 -0.12506 0.00282 0.07500 0.00000 0.07492 -0.05014 D19 -0.19914 -0.00019 0.03235 0.00000 0.03239 -0.16675 D20 2.85482 0.00078 0.10622 0.00000 0.10617 2.96099 D21 2.92995 -0.00029 0.03042 0.00000 0.03049 2.96044 D22 -0.29928 0.00068 0.10429 0.00000 0.10428 -0.19500 D23 -0.01779 -0.00002 0.00509 0.00000 0.00511 -0.01268 D24 3.12183 -0.00017 0.00561 0.00000 0.00563 3.12745 D25 3.13700 0.00005 0.00679 0.00000 0.00677 -3.13942 D26 -0.00657 -0.00009 0.00731 0.00000 0.00729 0.00072 D27 0.16358 0.00014 -0.04349 0.00000 -0.04350 0.12007 D28 -3.03498 0.00085 0.00168 0.00000 0.00158 -3.03339 D29 -0.92125 0.00073 0.05518 0.00000 0.05506 -0.86618 D30 -2.89135 -0.00106 -0.11669 0.00000 -0.11667 -3.00802 D31 0.19328 -0.00035 -0.07151 0.00000 -0.07158 0.12169 D32 2.30701 -0.00047 -0.01801 0.00000 -0.01811 2.28890 D33 0.02708 -0.00035 -0.03479 0.00000 -0.03475 -0.00767 D34 -3.10468 -0.00083 -0.03577 0.00000 -0.03573 -3.14041 D35 3.07824 0.00073 0.04144 0.00000 0.04139 3.11963 D36 -0.05353 0.00025 0.04046 0.00000 0.04042 -0.01311 D37 -0.05722 0.00029 0.04750 0.00000 0.04743 -0.00979 D38 3.09120 0.00054 0.04223 0.00000 0.04214 3.13335 D39 -3.13743 -0.00061 -0.00143 0.00000 -0.00146 -3.13889 D40 0.01099 -0.00036 -0.00670 0.00000 -0.00675 0.00424 D41 1.37151 -0.00102 0.00009 0.00000 0.00039 1.37190 D42 -1.76325 -0.00077 -0.00519 0.00000 -0.00489 -1.76815 D43 0.32833 -0.00047 -0.07694 0.00000 -0.07704 0.25129 D44 -1.79265 -0.00260 -0.09535 0.00000 -0.09527 -1.88792 D45 2.46276 0.00033 -0.03153 0.00000 -0.03161 2.43115 D46 -0.00788 -0.00088 -0.04429 0.00000 -0.04419 -0.05207 D47 3.10025 0.00006 -0.01070 0.00000 -0.01065 3.08961 D48 3.12734 -0.00114 -0.03940 0.00000 -0.03929 3.08805 D49 -0.04771 -0.00019 -0.00581 0.00000 -0.00574 -0.05346 D50 0.48315 0.00098 -0.01605 0.00000 -0.01646 0.46669 D51 1.77797 0.00062 -0.03669 0.00000 -0.03697 1.74100 Item Value Threshold Converged? Maximum Force 0.009062 0.000450 NO RMS Force 0.002027 0.000300 NO Maximum Displacement 0.471785 0.001800 NO RMS Displacement 0.083726 0.001200 NO Predicted change in Energy=-3.195618D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413672 -0.357342 -0.171303 2 6 0 0.049875 -0.528953 -0.168949 3 6 0 0.870351 0.678000 0.118844 4 6 0 0.165190 1.971369 0.160578 5 6 0 -1.176837 2.056288 0.084950 6 6 0 -1.990887 0.854039 -0.055057 7 1 0 -2.008734 -1.265030 -0.284663 8 1 0 0.788051 2.859261 0.267820 9 1 0 -1.699123 3.011262 0.123304 10 1 0 -3.072920 0.980949 -0.061108 11 6 0 2.191983 0.618932 0.349943 12 1 0 2.759382 -0.299811 0.352522 13 6 0 0.590767 -1.729137 -0.434631 14 1 0 0.002557 -2.610414 -0.646620 15 16 0 -1.822445 0.290554 -3.793653 16 8 0 -2.182380 1.647996 -3.869281 17 8 0 -2.417854 -0.923310 -3.404038 18 1 0 1.653912 -1.916075 -0.460560 19 1 0 2.797253 1.487703 0.560832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473576 0.000000 3 C 2.524456 1.487528 0.000000 4 C 2.832993 2.524578 1.473702 0.000000 5 C 2.438723 2.872761 2.468158 1.346837 0.000000 6 C 1.346898 2.467863 2.871918 2.437949 1.458657 7 H 1.091259 2.189308 3.496757 3.924088 3.443809 8 H 3.922620 3.495091 2.187890 1.089866 2.130491 9 H 3.393489 3.959485 3.470782 2.135048 1.089141 10 H 2.134542 3.470343 3.958982 3.393440 2.184677 11 C 3.771678 2.485058 1.342984 2.443938 3.672215 12 H 4.206196 2.768730 2.139897 3.453249 4.595282 13 C 2.443141 1.342979 2.485721 3.772153 4.209968 14 H 2.703324 2.136093 3.486068 4.655186 4.868704 15 S 3.702470 4.161209 4.765385 4.734108 4.310242 16 O 4.276369 4.838856 5.115193 4.674979 4.100459 17 O 3.432095 4.087910 5.078108 5.268565 4.753017 18 H 3.453026 2.140580 2.771083 4.208839 4.908196 19 H 4.655330 3.485336 2.136334 2.705899 4.042666 6 7 8 9 10 6 C 0.000000 7 H 2.131547 0.000000 8 H 3.442043 5.013683 0.000000 9 H 2.184158 4.306851 2.496002 0.000000 10 H 1.089467 2.495374 4.306198 2.458352 0.000000 11 C 4.209002 4.647371 2.645154 4.573326 5.293318 12 H 4.905359 4.906382 3.724654 5.558238 5.985581 13 C 3.671759 2.644861 4.646047 5.293984 4.572383 14 H 4.040570 2.446704 5.600941 5.923828 4.764375 15 S 3.784573 3.842858 5.468868 4.770745 3.996527 16 O 3.900685 4.622268 5.235096 4.246500 3.967392 17 O 3.815357 3.164594 6.169945 5.332877 3.902627 18 H 4.595925 3.724215 4.907554 5.988521 5.558350 19 H 4.868997 5.602670 2.450289 4.767605 5.924739 11 12 13 14 15 11 C 0.000000 12 H 1.079831 0.000000 13 C 2.948368 2.713941 0.000000 14 H 4.026835 3.733264 1.080546 0.000000 15 S 5.778655 6.207450 4.602801 4.652963 0.000000 16 O 6.164080 6.785174 5.558075 5.770057 1.406386 17 O 6.141782 6.426840 4.303318 4.038325 1.407046 18 H 2.715270 2.120254 1.079767 1.801028 5.297526 19 H 1.079625 1.800009 4.025865 5.105177 6.460365 16 17 18 19 16 O 0.000000 17 O 2.623645 0.000000 18 H 6.248130 5.121419 0.000000 19 H 6.666959 6.980725 3.733119 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541791 0.335059 1.399606 2 6 0 -1.427352 0.887930 0.359635 3 6 0 -2.187418 -0.087093 -0.467631 4 6 0 -1.828327 -1.509109 -0.323680 5 6 0 -0.955940 -1.934811 0.609962 6 6 0 -0.317274 -0.987785 1.517117 7 1 0 -0.065384 1.056577 2.065411 8 1 0 -2.316202 -2.203387 -1.007612 9 1 0 -0.695803 -2.986493 0.721861 10 1 0 0.340863 -1.395831 2.283467 11 6 0 -3.171612 0.282084 -1.303500 12 1 0 -3.492647 1.304444 -1.436733 13 6 0 -1.511451 2.215996 0.178634 14 1 0 -0.961606 2.931144 0.773456 15 16 0 2.565207 0.230402 -0.611337 16 8 0 2.806161 -1.140220 -0.814463 17 8 0 2.650854 1.156288 0.444682 18 1 0 -2.131061 2.681402 -0.573282 19 1 0 -3.730593 -0.416463 -1.907788 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4105217 0.5635851 0.5027983 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 320.5330391161 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000272 0.000526 -0.000514 Ang= -0.09 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 0.008256 -0.010897 0.009233 Ang= 1.89 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) = -0.139425631334E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009674 0.000299034 -0.000003563 2 6 -0.000155209 0.000295412 0.000009328 3 6 -0.000322868 0.000117533 0.000019171 4 6 -0.000008897 -0.000097652 0.000028600 5 6 0.000180897 -0.000150755 -0.000019273 6 6 -0.000065555 -0.000189525 0.000053895 7 1 -0.000047099 -0.000054917 -0.000062428 8 1 -0.000023357 0.000026815 0.000010802 9 1 0.000019532 0.000017333 -0.000003764 10 1 0.000090546 -0.000014942 -0.000017928 11 6 0.000283284 -0.000021202 0.000062363 12 1 0.000010126 -0.000006793 -0.000000082 13 6 0.000082898 -0.000262917 -0.000068248 14 1 -0.000039247 0.000004967 0.000024800 15 16 0.000005067 0.000042590 0.000106781 16 8 -0.000036044 -0.000134741 -0.000073427 17 8 -0.000002389 0.000063521 -0.000041422 18 1 0.000020105 0.000034216 -0.000003680 19 1 0.000017882 0.000032024 -0.000021927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322868 RMS 0.000107895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000313110 RMS 0.000060153 Search for a local minimum. Step number 77 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 57 61 62 63 64 65 66 67 68 69 70 71 72 73 74 76 75 77 ITU= 0 0 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 ITU= 0 1 -1 -1 1 1 1 0 0 0 1 1 1 1 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 1 1 0 0 0 -1 0 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00249 -0.00006 -0.00003 0.00001 0.00005 Eigenvalues --- 0.00063 0.00150 0.00391 0.00894 0.01433 Eigenvalues --- 0.01636 0.01706 0.01964 0.02102 0.02274 Eigenvalues --- 0.02355 0.02429 0.03056 0.03923 0.04249 Eigenvalues --- 0.04456 0.08474 0.10248 0.12766 0.15146 Eigenvalues --- 0.15847 0.15986 0.16021 0.16065 0.16508 Eigenvalues --- 0.19435 0.23430 0.25012 0.25282 0.33425 Eigenvalues --- 0.33486 0.33809 0.34175 0.36430 0.37144 Eigenvalues --- 0.37170 0.37218 0.41231 0.42079 0.43495 Eigenvalues --- 0.46328 0.51629 0.54513 0.59723 0.72920 Eigenvalues --- 0.77872 RFO step: Lambda=-2.49258798D-03 EMin=-2.48576623D-03 I= 1 Eig= -2.49D-03 Dot1= 7.81D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 7.81D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.00D-06. Quartic linear search produced a step of -0.00521. Iteration 1 RMS(Cart)= 0.12502449 RMS(Int)= 0.00640163 Iteration 2 RMS(Cart)= 0.00754979 RMS(Int)= 0.00129355 Iteration 3 RMS(Cart)= 0.00006774 RMS(Int)= 0.00129203 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00129203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78465 -0.00004 0.00001 0.06292 0.06116 2.84581 R2 2.54527 -0.00026 0.00000 -0.09584 -0.09661 2.44866 R3 2.06218 0.00008 0.00000 0.00520 0.00520 2.06738 R4 6.99665 -0.00005 -0.00001 -0.17259 -0.17105 6.82561 R5 2.81102 0.00001 0.00000 0.09216 0.09075 2.90177 R6 2.53786 0.00023 0.00000 0.00966 0.00967 2.54753 R7 2.78489 -0.00017 -0.00001 0.02517 0.02558 2.81047 R8 2.53787 0.00031 0.00000 0.01457 0.01457 2.55245 R9 2.54515 -0.00014 0.00000 -0.03509 -0.03322 2.51193 R10 2.05955 0.00001 0.00000 -0.00387 -0.00387 2.05568 R11 8.83443 0.00007 -0.00008 0.05241 0.05114 8.88557 R12 2.75646 0.00000 0.00000 -0.11701 -0.11604 2.64042 R13 2.05818 0.00001 0.00000 0.00484 0.00484 2.06302 R14 2.05879 -0.00009 0.00000 -0.01305 -0.01305 2.04574 R15 2.04059 0.00001 0.00000 -0.00100 -0.00100 2.03958 R16 2.04020 0.00003 0.00000 0.00189 0.00189 2.04208 R17 2.04194 0.00001 0.00000 0.00308 0.00308 2.04502 R18 2.04046 0.00001 0.00000 -0.00042 -0.00042 2.04005 R19 2.65769 -0.00013 0.00000 0.02689 0.02786 2.68555 R20 2.65893 -0.00007 0.00000 0.01032 0.01032 2.66925 A1 2.12968 0.00000 0.00000 -0.02789 -0.02755 2.10213 A2 2.03184 0.00000 -0.00001 0.03996 0.03770 2.06954 A3 1.70278 -0.00002 0.00002 -0.11547 -0.11430 1.58848 A4 2.12160 0.00000 0.00002 -0.01256 -0.01156 2.11003 A5 1.45025 0.00004 0.00000 0.09029 0.08809 1.53833 A6 1.55451 -0.00004 0.00000 -0.02167 -0.01903 1.53549 A7 2.04163 0.00005 0.00001 0.01074 0.00876 2.05040 A8 2.09876 -0.00007 -0.00001 -0.01241 -0.01156 2.08719 A9 2.14270 0.00002 0.00000 0.00137 0.00223 2.14494 A10 2.04165 -0.00007 0.00000 -0.05101 -0.05210 1.98956 A11 2.14172 0.00007 0.00000 0.02660 0.02624 2.16795 A12 2.09973 0.00001 0.00000 0.02515 0.02496 2.12470 A13 2.13003 -0.00001 0.00000 -0.04604 -0.04523 2.08479 A14 2.03121 0.00002 0.00000 0.05172 0.05015 2.08135 A15 1.72659 0.00000 0.00000 -0.03792 -0.03837 1.68822 A16 2.12189 -0.00001 -0.00001 -0.00542 -0.00493 2.11697 A17 0.99512 0.00000 -0.00003 0.02757 0.02751 1.02262 A18 2.01325 -0.00001 0.00001 -0.03578 -0.03369 1.97956 A19 2.10541 0.00009 0.00000 0.09498 0.09560 2.20101 A20 2.13073 -0.00007 -0.00001 -0.05916 -0.05968 2.07106 A21 2.04704 -0.00002 0.00000 -0.03586 -0.03651 2.01053 A22 2.10645 -0.00006 0.00000 0.00860 0.00657 2.11302 A23 2.12930 0.00002 0.00000 -0.01161 -0.01078 2.11852 A24 2.04744 0.00004 0.00000 0.00301 0.00394 2.05137 A25 2.15908 0.00001 0.00000 0.00333 0.00332 2.16240 A26 2.15308 -0.00001 0.00000 -0.00528 -0.00528 2.14780 A27 1.97100 0.00000 0.00001 0.00193 0.00193 1.97293 A28 2.15128 -0.00003 0.00000 -0.00472 -0.00473 2.14656 A29 2.16039 -0.00002 0.00000 -0.00125 -0.00125 2.15914 A30 1.97151 0.00005 0.00000 0.00597 0.00597 1.97748 A31 1.82324 -0.00001 -0.00006 0.06246 0.06288 1.88612 A32 1.18623 0.00002 0.00004 -0.17823 -0.17844 1.00779 A33 2.40278 -0.00003 -0.00002 -0.00401 -0.00653 2.39625 A34 1.46248 -0.00002 0.00005 -0.07673 -0.07699 1.38548 D1 0.11503 0.00000 -0.00001 0.05497 0.05457 0.16960 D2 -3.01255 -0.00001 -0.00001 0.07791 0.07839 -2.93415 D3 -3.03904 -0.00002 0.00001 0.01140 0.00921 -3.02983 D4 0.11657 -0.00002 0.00001 0.03433 0.03303 0.14960 D5 1.62572 0.00004 0.00000 0.08773 0.08741 1.71313 D6 -1.50185 0.00003 0.00000 0.11067 0.11123 -1.39062 D7 -0.00455 0.00001 0.00001 0.01430 0.01327 0.00872 D8 3.13695 -0.00001 0.00000 -0.01105 -0.01246 3.12449 D9 -3.13303 0.00002 -0.00001 0.05973 0.05935 -3.07368 D10 0.00847 0.00001 -0.00002 0.03438 0.03362 0.04209 D11 -1.65603 0.00000 -0.00001 0.09299 0.09251 -1.56352 D12 1.48548 -0.00001 -0.00003 0.06764 0.06677 1.55225 D13 -1.92598 -0.00003 0.00001 -0.06071 -0.05877 -1.98475 D14 1.98371 0.00001 0.00001 -0.04518 -0.04297 1.94075 D15 0.19486 -0.00002 0.00001 -0.07453 -0.07774 0.11712 D16 -2.17864 0.00001 0.00001 -0.05900 -0.06193 -2.24057 D17 2.32335 -0.00002 0.00002 -0.09248 -0.09417 2.22918 D18 -0.05014 0.00001 0.00002 -0.07695 -0.07837 -0.12851 D19 -0.16675 0.00000 0.00001 -0.06923 -0.06773 -0.23449 D20 2.96099 0.00001 0.00003 -0.00829 -0.00690 2.95409 D21 2.96044 0.00000 0.00001 -0.09291 -0.09252 2.86791 D22 -0.19500 0.00001 0.00003 -0.03197 -0.03169 -0.22669 D23 -0.01268 -0.00002 0.00000 -0.00402 -0.00447 -0.01715 D24 3.12745 -0.00001 0.00000 0.00301 0.00257 3.13002 D25 -3.13942 -0.00002 0.00000 0.02021 0.02066 -3.11876 D26 0.00072 -0.00001 0.00000 0.02725 0.02769 0.02841 D27 0.12007 0.00000 -0.00001 0.01847 0.01948 0.13955 D28 -3.03339 0.00000 0.00000 0.04318 0.04456 -2.98883 D29 -0.86618 0.00000 0.00002 -0.00052 0.00063 -0.86555 D30 -3.00802 -0.00001 -0.00003 -0.04095 -0.03970 -3.04772 D31 0.12169 -0.00001 -0.00002 -0.01625 -0.01462 0.10708 D32 2.28890 -0.00001 0.00000 -0.05995 -0.05855 2.23036 D33 -0.00767 0.00000 -0.00001 -0.02080 -0.02202 -0.02969 D34 -3.14041 -0.00003 -0.00001 -0.01745 -0.01867 3.12411 D35 3.11963 0.00001 0.00001 0.04152 0.04275 -3.12081 D36 -0.01311 -0.00002 0.00001 0.04488 0.04610 0.03299 D37 -0.00979 0.00000 0.00001 0.04776 0.04783 0.03804 D38 3.13335 0.00000 0.00001 0.08567 0.08514 -3.06469 D39 -3.13889 0.00000 0.00000 0.02142 0.02185 -3.11704 D40 0.00424 0.00000 0.00000 0.05932 0.05917 0.06341 D41 1.37190 0.00001 0.00000 0.05106 0.04871 1.42061 D42 -1.76815 0.00001 0.00000 0.08896 0.08603 -1.68212 D43 0.25129 0.00001 -0.00002 0.04688 0.04960 0.30089 D44 -1.88792 0.00002 -0.00003 0.08365 0.08512 -1.80280 D45 2.43115 0.00003 -0.00001 0.06542 0.06829 2.49944 D46 -0.05207 -0.00001 -0.00001 -0.07030 -0.07241 -0.12448 D47 3.08961 0.00001 0.00000 -0.04611 -0.04763 3.04197 D48 3.08805 -0.00001 -0.00001 -0.10647 -0.10862 2.97943 D49 -0.05346 0.00001 0.00000 -0.08227 -0.08384 -0.13730 D50 0.46669 0.00002 0.00000 0.03549 0.03572 0.50241 D51 1.74100 0.00004 -0.00001 -0.16240 -0.16199 1.57901 Item Value Threshold Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.609475 0.001800 NO RMS Displacement 0.126873 0.001200 NO Predicted change in Energy=-4.999275D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.491760 -0.323634 -0.130674 2 6 0 0.001029 -0.512146 -0.193106 3 6 0 0.882876 0.697431 0.149233 4 6 0 0.146621 1.988806 0.195616 5 6 0 -1.179797 1.988353 0.108801 6 6 0 -1.998508 0.859917 0.015751 7 1 0 -2.135704 -1.197559 -0.266500 8 1 0 0.706526 2.916921 0.287607 9 1 0 -1.702396 2.946092 0.070788 10 1 0 -3.069494 1.014711 0.046815 11 6 0 2.218497 0.633821 0.340151 12 1 0 2.789992 -0.280680 0.295795 13 6 0 0.506254 -1.699627 -0.582971 14 1 0 -0.114346 -2.546768 -0.844339 15 16 0 -1.641709 0.182571 -3.703837 16 8 0 -2.037997 1.526327 -3.942346 17 8 0 -2.182685 -0.964269 -3.081518 18 1 0 1.563313 -1.904285 -0.661471 19 1 0 2.823757 1.500302 0.565138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505940 0.000000 3 C 2.599965 1.535553 0.000000 4 C 2.852742 2.535165 1.487237 0.000000 5 C 2.345198 2.781725 2.433667 1.329256 0.000000 6 C 1.295773 2.433994 2.889047 2.430703 1.397253 7 H 1.094009 2.245174 3.588264 3.946578 3.347334 8 H 3.938098 3.533738 2.230781 1.087821 2.110077 9 H 3.282691 3.864027 3.427281 2.085867 1.091704 10 H 2.076515 3.437582 3.966407 3.363688 2.126682 11 C 3.860622 2.552404 1.350696 2.479828 3.665608 12 H 4.303152 2.840935 2.148319 3.485400 4.576320 13 C 2.467790 1.348095 2.534532 3.786829 4.113699 14 H 2.710887 2.139417 3.536448 4.660584 4.755101 15 S 3.611955 3.937823 4.635165 4.654711 4.243868 16 O 4.271953 4.729673 5.095055 4.702039 4.166746 17 O 3.097623 3.649102 4.753594 4.988579 4.461155 18 H 3.480470 2.144329 2.808765 4.230576 4.823962 19 H 4.736516 3.548615 2.141168 2.746314 4.058926 6 7 8 9 10 6 C 0.000000 7 H 2.081273 0.000000 8 H 3.409161 5.031327 0.000000 9 H 2.107804 4.179876 2.418835 0.000000 10 H 1.082561 2.421625 4.234940 2.366383 0.000000 11 C 4.235503 4.762462 2.738861 4.559885 5.309800 12 H 4.930428 5.041758 3.816484 5.535723 6.006131 13 C 3.630919 2.707798 4.702183 5.185387 4.533237 14 H 3.986894 2.498029 5.639772 5.790584 4.712875 15 S 3.797557 3.736853 5.377964 4.678517 4.098587 16 O 4.014001 4.576128 5.230551 4.270082 4.152005 17 O 3.599257 2.825059 5.895946 5.045655 3.806476 18 H 4.559168 3.786580 4.987871 5.892980 5.521333 19 H 4.895524 5.706691 2.562518 4.777106 5.935897 11 12 13 14 15 11 C 0.000000 12 H 1.079300 0.000000 13 C 3.037912 2.828621 0.000000 14 H 4.118413 3.856195 1.082177 0.000000 15 S 5.608801 5.987623 4.230393 4.237789 0.000000 16 O 6.103613 6.673574 5.307109 5.467009 1.421131 17 O 5.799320 6.049880 3.743513 3.433264 1.412508 18 H 2.806153 2.248819 1.079547 1.805760 4.887036 19 H 1.080623 1.801550 4.114428 5.195945 6.316719 16 17 18 19 16 O 0.000000 17 O 2.639135 0.000000 18 H 5.958412 4.557715 0.000000 19 H 6.629837 6.666084 3.832036 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.474840 0.165943 1.487265 2 6 0 -1.284451 0.865371 0.427461 3 6 0 -2.160318 -0.005431 -0.484945 4 6 0 -1.856275 -1.459177 -0.407137 5 6 0 -1.010313 -1.901334 0.517940 6 6 0 -0.378443 -1.126223 1.493777 7 1 0 0.071831 0.773711 2.214331 8 1 0 -2.322107 -2.138457 -1.117724 9 1 0 -0.740007 -2.959045 0.517623 10 1 0 0.212150 -1.643720 2.238985 11 6 0 -3.091380 0.481250 -1.333853 12 1 0 -3.326695 1.529981 -1.432229 13 6 0 -1.182940 2.202211 0.286351 14 1 0 -0.550305 2.814747 0.915382 15 16 0 2.465761 0.257197 -0.608148 16 8 0 2.797607 -1.079011 -0.960337 17 8 0 2.358306 1.022905 0.573936 18 1 0 -1.723610 2.769030 -0.456491 19 1 0 -3.686972 -0.148213 -1.979448 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3935669 0.5991542 0.5408765 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 323.4032440213 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999155 -0.038980 0.000836 0.013030 Ang= -4.71 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) = -0.749559941426E-03 A.U. after 16 cycles NFock= 15 Conv=0.47D-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 0.047644007 -0.069516439 -0.010150633 2 6 0.005657682 0.006007924 0.003267001 3 6 -0.007864259 -0.012346438 -0.006422677 4 6 0.028386875 -0.016156482 0.001155334 5 6 0.003089193 0.059263007 0.002108594 6 6 -0.051409837 0.020070973 0.003449694 7 1 0.005791315 -0.004405739 0.000753156 8 1 0.003698079 -0.002548366 -0.000037188 9 1 -0.002726709 0.006286286 0.002311886 10 1 -0.009557369 0.002166505 0.000784525 11 6 -0.017157279 -0.001313752 -0.001804388 12 1 -0.001122590 0.000104040 0.000227409 13 6 -0.003071985 0.011900025 0.005011826 14 1 0.000408642 0.000848098 0.000305298 15 16 -0.004911894 0.009303680 -0.000574634 16 8 0.003466600 -0.013906311 0.002676635 17 8 0.001172904 0.004331959 -0.002561902 18 1 -0.000422287 0.000427299 -0.000193899 19 1 -0.001071088 -0.000516268 -0.000306036 ------------------------------------------------------------------- Cartesian Forces: Max 0.069516439 RMS 0.016881671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070309896 RMS 0.010558298 Search for a local minimum. Step number 78 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 57 61 62 63 64 65 66 67 68 69 70 71 72 73 74 76 75 78 77 ITU= 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 ITU= 1 0 1 -1 -1 1 1 1 0 0 0 1 1 1 1 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 1 1 0 0 0 -1 0 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99695. Iteration 1 RMS(Cart)= 0.12631602 RMS(Int)= 0.00647347 Iteration 2 RMS(Cart)= 0.00732168 RMS(Int)= 0.00005031 Iteration 3 RMS(Cart)= 0.00005946 RMS(Int)= 0.00000392 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84581 -0.01474 -0.06097 0.00000 -0.06097 2.78485 R2 2.44866 0.07031 0.09632 0.00000 0.09632 2.54498 R3 2.06738 0.00002 -0.00518 0.00000 -0.00518 2.06220 R4 6.82561 0.00052 0.17053 0.00000 0.17052 6.99613 R5 2.90177 -0.01895 -0.09048 0.00000 -0.09047 2.81130 R6 2.54753 -0.01424 -0.00964 0.00000 -0.00964 2.53789 R7 2.81047 -0.00209 -0.02550 0.00000 -0.02550 2.78497 R8 2.55245 -0.01932 -0.01453 0.00000 -0.01453 2.53792 R9 2.51193 0.02164 0.03312 0.00000 0.03312 2.54505 R10 2.05568 -0.00027 0.00385 0.00000 0.00385 2.05954 R11 8.88557 0.00095 -0.05098 0.00000 -0.05098 8.83459 R12 2.64042 0.04321 0.11568 0.00000 0.11568 2.75611 R13 2.06302 0.00674 -0.00483 0.00000 -0.00483 2.05819 R14 2.04574 0.00979 0.01301 0.00000 0.01301 2.05875 R15 2.03958 -0.00069 0.00100 0.00000 0.00100 2.04058 R16 2.04208 -0.00108 -0.00188 0.00000 -0.00188 2.04020 R17 2.04502 -0.00097 -0.00307 0.00000 -0.00307 2.04195 R18 2.04005 -0.00048 0.00041 0.00000 0.00041 2.04046 R19 2.68555 -0.00896 -0.02778 0.00000 -0.02778 2.65777 R20 2.66925 -0.00510 -0.01029 0.00000 -0.01029 2.65896 A1 2.10213 -0.00049 0.02746 0.00000 0.02746 2.12959 A2 2.06954 -0.00013 -0.03759 0.00000 -0.03758 2.03196 A3 1.58848 0.00101 0.11395 0.00000 0.11394 1.70242 A4 2.11003 0.00062 0.01153 0.00000 0.01152 2.12156 A5 1.53833 -0.00609 -0.08782 0.00000 -0.08781 1.45052 A6 1.53549 0.00531 0.01897 0.00000 0.01896 1.55445 A7 2.05040 0.00589 -0.00873 0.00000 -0.00873 2.04167 A8 2.08719 0.00033 0.01153 0.00000 0.01153 2.09872 A9 2.14494 -0.00623 -0.00223 0.00000 -0.00223 2.14271 A10 1.98956 0.01787 0.05194 0.00000 0.05194 2.04150 A11 2.16795 -0.01235 -0.02616 0.00000 -0.02616 2.14180 A12 2.12470 -0.00556 -0.02489 0.00000 -0.02488 2.09981 A13 2.08479 0.00519 0.04510 0.00000 0.04509 2.12989 A14 2.08135 0.00008 -0.04999 0.00000 -0.04999 2.03136 A15 1.68822 -0.00817 0.03825 0.00000 0.03825 1.72647 A16 2.11697 -0.00527 0.00491 0.00000 0.00491 2.12188 A17 1.02262 0.00412 -0.02742 0.00000 -0.02743 0.99520 A18 1.97956 0.00515 0.03359 0.00000 0.03358 2.01314 A19 2.20101 -0.01677 -0.09530 0.00000 -0.09531 2.10570 A20 2.07106 0.00760 0.05950 0.00000 0.05950 2.13055 A21 2.01053 0.00912 0.03640 0.00000 0.03640 2.04693 A22 2.11302 -0.01185 -0.00655 0.00000 -0.00654 2.10648 A23 2.11852 0.00677 0.01075 0.00000 0.01074 2.12926 A24 2.05137 0.00504 -0.00392 0.00000 -0.00393 2.04744 A25 2.16240 -0.00074 -0.00331 0.00000 -0.00331 2.15909 A26 2.14780 -0.00023 0.00526 0.00000 0.00526 2.15307 A27 1.97293 0.00097 -0.00193 0.00000 -0.00193 1.97100 A28 2.14656 -0.00008 0.00471 0.00000 0.00471 2.15127 A29 2.15914 -0.00022 0.00125 0.00000 0.00125 2.16039 A30 1.97748 0.00030 -0.00595 0.00000 -0.00595 1.97152 A31 1.88612 0.00797 -0.06269 0.00000 -0.06269 1.82343 A32 1.00779 -0.00380 0.17790 0.00000 0.17790 1.18569 A33 2.39625 0.00936 0.00651 0.00000 0.00652 2.40277 A34 1.38548 -0.00064 0.07676 0.00000 0.07676 1.46224 D1 0.16960 -0.00063 -0.05441 0.00000 -0.05441 0.11519 D2 -2.93415 -0.00015 -0.07816 0.00000 -0.07816 -3.01231 D3 -3.02983 -0.00050 -0.00918 0.00000 -0.00918 -3.03901 D4 0.14960 -0.00003 -0.03293 0.00000 -0.03293 0.11667 D5 1.71313 -0.00710 -0.08714 0.00000 -0.08714 1.62599 D6 -1.39062 -0.00663 -0.11089 0.00000 -0.11090 -1.50151 D7 0.00872 0.00151 -0.01323 0.00000 -0.01323 -0.00451 D8 3.12449 -0.00007 0.01243 0.00000 0.01243 3.13692 D9 -3.07368 0.00141 -0.05917 0.00000 -0.05917 -3.13285 D10 0.04209 -0.00018 -0.03351 0.00000 -0.03351 0.00857 D11 -1.56352 0.00390 -0.09223 0.00000 -0.09223 -1.65574 D12 1.55225 0.00232 -0.06657 0.00000 -0.06657 1.48568 D13 -1.98475 0.01047 0.05859 0.00000 0.05859 -1.92616 D14 1.94075 0.00315 0.04284 0.00000 0.04283 1.98358 D15 0.11712 0.00994 0.07750 0.00000 0.07751 0.19463 D16 -2.24057 0.00262 0.06175 0.00000 0.06175 -2.17882 D17 2.22918 0.01062 0.09389 0.00000 0.09389 2.32307 D18 -0.12851 0.00330 0.07813 0.00000 0.07814 -0.05037 D19 -0.23449 -0.00261 0.06753 0.00000 0.06752 -0.16697 D20 2.95409 -0.00156 0.00688 0.00000 0.00688 2.96097 D21 2.86791 -0.00294 0.09224 0.00000 0.09224 2.96015 D22 -0.22669 -0.00188 0.03159 0.00000 0.03159 -0.19510 D23 -0.01715 -0.00014 0.00445 0.00000 0.00445 -0.01270 D24 3.13002 -0.00038 -0.00256 0.00000 -0.00256 3.12746 D25 -3.11876 0.00007 -0.02060 0.00000 -0.02060 -3.13935 D26 0.02841 -0.00016 -0.02761 0.00000 -0.02761 0.00080 D27 0.13955 0.00080 -0.01942 0.00000 -0.01942 0.12013 D28 -2.98883 0.00150 -0.04443 0.00000 -0.04443 -3.03326 D29 -0.86555 0.00197 -0.00063 0.00000 -0.00063 -0.86619 D30 -3.04772 -0.00046 0.03958 0.00000 0.03957 -3.00815 D31 0.10708 0.00024 0.01457 0.00000 0.01457 0.12164 D32 2.23036 0.00072 0.05837 0.00000 0.05836 2.28872 D33 -0.02969 -0.00060 0.02195 0.00000 0.02196 -0.00773 D34 3.12411 -0.00033 0.01861 0.00000 0.01862 -3.14046 D35 -3.12081 -0.00004 -0.04262 0.00000 -0.04262 3.11976 D36 0.03299 0.00023 -0.04596 0.00000 -0.04596 -0.01298 D37 0.03804 0.00108 -0.04768 0.00000 -0.04768 -0.00964 D38 -3.06469 0.00241 -0.08488 0.00000 -0.08488 3.13361 D39 -3.11704 0.00041 -0.02179 0.00000 -0.02179 -3.13883 D40 0.06341 0.00174 -0.05899 0.00000 -0.05899 0.00443 D41 1.42061 -0.01097 -0.04856 0.00000 -0.04856 1.37206 D42 -1.68212 -0.00964 -0.08577 0.00000 -0.08576 -1.76788 D43 0.30089 -0.00993 -0.04945 0.00000 -0.04946 0.25143 D44 -1.80280 -0.02043 -0.08486 0.00000 -0.08486 -1.88766 D45 2.49944 -0.01255 -0.06808 0.00000 -0.06809 2.43135 D46 -0.12448 -0.00009 0.07219 0.00000 0.07219 -0.05229 D47 3.04197 0.00140 0.04749 0.00000 0.04749 3.08946 D48 2.97943 -0.00138 0.10829 0.00000 0.10829 3.08772 D49 -0.13730 0.00011 0.08359 0.00000 0.08359 -0.05371 D50 0.50241 0.00173 -0.03561 0.00000 -0.03561 0.46680 D51 1.57901 0.00249 0.16150 0.00000 0.16150 1.74051 Item Value Threshold Converged? Maximum Force 0.070310 0.000450 NO RMS Force 0.010558 0.000300 NO Maximum Displacement 0.607651 0.001800 NO RMS Displacement 0.126487 0.001200 NO Predicted change in Energy=-2.478433D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413919 -0.357237 -0.171172 2 6 0 0.049724 -0.528900 -0.169021 3 6 0 0.870389 0.678068 0.118933 4 6 0 0.165140 1.971434 0.160688 5 6 0 -1.176846 2.056092 0.085029 6 6 0 -1.990915 0.854067 -0.054822 7 1 0 -2.009136 -1.264825 -0.284597 8 1 0 0.787812 2.859455 0.267886 9 1 0 -1.699135 3.011082 0.123162 10 1 0 -3.072917 0.981062 -0.060747 11 6 0 2.192067 0.618979 0.349902 12 1 0 2.759478 -0.299754 0.352333 13 6 0 0.590513 -1.729064 -0.435085 14 1 0 0.002205 -2.610245 -0.647226 15 16 0 -1.821895 0.290236 -3.793402 16 8 0 -2.181966 1.647660 -3.869508 17 8 0 -2.417115 -0.923511 -3.403073 18 1 0 1.653643 -1.916061 -0.461179 19 1 0 2.797341 1.487743 0.560830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473677 0.000000 3 C 2.524694 1.487677 0.000000 4 C 2.833067 2.524619 1.473742 0.000000 5 C 2.438442 2.872490 2.468050 1.346780 0.000000 6 C 1.346744 2.467762 2.871973 2.437935 1.458468 7 H 1.091268 2.189486 3.497047 3.924173 3.443519 8 H 3.922691 3.495228 2.188026 1.089860 2.130425 9 H 3.393162 3.959211 3.470652 2.134899 1.089149 10 H 2.134364 3.470244 3.959009 3.393359 2.184497 11 C 3.771956 2.485265 1.343008 2.444048 3.672196 12 H 4.206496 2.768950 2.139923 3.453349 4.595227 13 C 2.443217 1.342995 2.485870 3.772211 4.209689 14 H 2.703347 2.136103 3.486223 4.655219 4.868374 15 S 3.702191 4.160538 4.764994 4.733874 4.310054 16 O 4.276354 4.838539 5.115139 4.675063 4.100664 17 O 3.431072 4.086576 5.077132 5.267746 4.752174 18 H 3.453111 2.140591 2.771195 4.208917 4.907954 19 H 4.655587 3.485532 2.136349 2.706022 4.042718 6 7 8 9 10 6 C 0.000000 7 H 2.131393 0.000000 8 H 3.441954 5.013766 0.000000 9 H 2.183924 4.306478 2.495765 0.000000 10 H 1.089446 2.495145 4.305995 2.458065 0.000000 11 C 4.209086 4.647732 2.645447 4.573294 5.293373 12 H 4.905437 4.906804 3.724943 5.558181 5.985646 13 C 3.671640 2.645060 4.646246 5.293685 4.572268 14 H 4.040412 2.446865 5.601092 5.923459 4.764223 15 S 3.784634 3.842523 5.468594 4.770487 3.996875 16 O 3.901041 4.622124 5.235080 4.246582 3.967972 17 O 3.814737 3.163516 6.169144 5.332059 3.902386 18 H 4.595818 3.724412 4.907826 5.988264 5.558241 19 H 4.869083 5.602999 2.450636 4.767641 5.924780 11 12 13 14 15 11 C 0.000000 12 H 1.079830 0.000000 13 C 2.948641 2.714288 0.000000 14 H 4.027114 3.733637 1.080551 0.000000 15 S 5.778143 6.206785 4.601692 4.651725 0.000000 16 O 6.163909 6.784854 5.557353 5.769182 1.406430 17 O 6.140738 6.425672 4.301592 4.036443 1.407062 18 H 2.715545 2.120642 1.079766 1.801042 5.296302 19 H 1.079628 1.800014 4.026137 5.105457 6.459930 16 17 18 19 16 O 0.000000 17 O 2.623695 0.000000 18 H 6.247297 5.119665 0.000000 19 H 6.666856 6.979772 3.733420 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541575 0.334615 1.399897 2 6 0 -1.426922 0.887887 0.359814 3 6 0 -2.187338 -0.086889 -0.467690 4 6 0 -1.828407 -1.509002 -0.323880 5 6 0 -0.956102 -1.934711 0.609753 6 6 0 -0.317455 -0.988166 1.517119 7 1 0 -0.064948 1.055834 2.065882 8 1 0 -2.316209 -2.203267 -1.007868 9 1 0 -0.695935 -2.986425 0.721357 10 1 0 0.340482 -1.396520 2.283447 11 6 0 -3.171379 0.282613 -1.303634 12 1 0 -3.492160 1.305059 -1.436807 13 6 0 -1.510469 2.216012 0.178874 14 1 0 -0.960368 2.930897 0.773786 15 16 0 2.564906 0.230457 -0.611357 16 8 0 2.806143 -1.140102 -0.814870 17 8 0 2.649960 1.155977 0.445054 18 1 0 -2.129849 2.681706 -0.573051 19 1 0 -3.730468 -0.415757 -1.908031 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4104390 0.5636916 0.5029078 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 320.5406462177 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000098 0.000003 0.000036 Ang= -0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999159 0.038882 -0.000834 -0.012994 Ang= 4.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139426817495E-01 A.U. after 8 cycles NFock= 7 Conv=0.52D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000140072 0.000121242 -0.000023605 2 6 -0.000137912 0.000324509 0.000020900 3 6 -0.000351623 0.000067439 0.000000061 4 6 0.000075631 -0.000152735 0.000030662 5 6 0.000171269 0.000014049 -0.000009351 6 6 -0.000199194 -0.000139462 0.000052540 7 1 -0.000027277 -0.000066204 -0.000058671 8 1 -0.000011978 0.000017321 0.000010683 9 1 0.000011835 0.000034360 0.000004246 10 1 0.000062356 -0.000009327 -0.000016815 11 6 0.000227301 -0.000026352 0.000054950 12 1 0.000006322 -0.000006354 0.000000476 13 6 0.000071646 -0.000222727 -0.000055699 14 1 -0.000037780 0.000007608 0.000025566 15 16 -0.000009516 0.000070524 0.000107809 16 8 -0.000026547 -0.000178007 -0.000070222 17 8 0.000002276 0.000078377 -0.000046258 18 1 0.000018667 0.000035405 -0.000004409 19 1 0.000014450 0.000030335 -0.000022862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351623 RMS 0.000103029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000249838 RMS 0.000050311 Search for a local minimum. Step number 79 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 57 61 62 63 64 65 66 67 68 69 70 71 72 73 74 76 75 78 77 79 ITU= 0 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 ITU= 0 1 0 1 -1 -1 1 1 1 0 0 0 1 1 1 1 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 -1 1 1 0 0 0 -1 0 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00043 -0.00004 0.00000 0.00001 0.00032 Eigenvalues --- 0.00069 0.00175 0.00766 0.01021 0.01630 Eigenvalues --- 0.01712 0.01936 0.01951 0.02177 0.02304 Eigenvalues --- 0.02391 0.02660 0.03194 0.04161 0.04419 Eigenvalues --- 0.08198 0.09395 0.12655 0.14914 0.15411 Eigenvalues --- 0.15958 0.15992 0.16059 0.16115 0.17574 Eigenvalues --- 0.21984 0.24461 0.25019 0.30874 0.33422 Eigenvalues --- 0.33728 0.34114 0.35465 0.36609 0.37145 Eigenvalues --- 0.37174 0.37226 0.41615 0.42118 0.43591 Eigenvalues --- 0.46365 0.53617 0.55135 0.65642 0.74204 Eigenvalues --- 0.77878 RFO step: Lambda=-4.48669168D-04 EMin=-4.26582667D-04 I= 1 Eig= -4.27D-04 Dot1= -5.93D-05 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 5.93D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 5.64D-06. Quartic linear search produced a step of -0.00473. Iteration 1 RMS(Cart)= 0.13313241 RMS(Int)= 0.00655145 Iteration 2 RMS(Cart)= 0.00796314 RMS(Int)= 0.00172287 Iteration 3 RMS(Cart)= 0.00006187 RMS(Int)= 0.00172192 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00172192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78485 -0.00010 0.00000 -0.00379 -0.00434 2.78050 R2 2.54498 -0.00008 0.00000 -0.00287 -0.00235 2.54263 R3 2.06220 0.00008 0.00000 0.00075 0.00075 2.06295 R4 6.99613 -0.00005 0.00000 -0.20570 -0.20517 6.79095 R5 2.81130 -0.00007 0.00000 -0.00371 -0.00392 2.80738 R6 2.53789 0.00019 0.00000 0.00243 0.00243 2.54032 R7 2.78497 -0.00018 0.00000 -0.00164 -0.00139 2.78358 R8 2.53792 0.00025 0.00000 0.00260 0.00260 2.54052 R9 2.54505 -0.00007 0.00000 -0.00013 0.00012 2.54517 R10 2.05954 0.00001 0.00000 -0.00017 -0.00017 2.05937 R11 8.83459 0.00007 0.00000 0.27009 0.26958 9.10417 R12 2.75611 0.00010 0.00000 0.00212 0.00288 2.75898 R13 2.05819 0.00002 0.00000 -0.00052 -0.00052 2.05767 R14 2.05875 -0.00006 0.00000 -0.00174 -0.00174 2.05701 R15 2.04058 0.00001 0.00000 0.00018 0.00018 2.04076 R16 2.04020 0.00003 0.00000 0.00037 0.00037 2.04057 R17 2.04195 0.00001 0.00000 0.00008 0.00008 2.04203 R18 2.04046 0.00001 0.00000 -0.00003 -0.00003 2.04043 R19 2.65777 -0.00016 0.00000 -0.00085 -0.00142 2.65634 R20 2.65896 -0.00008 0.00000 0.00162 0.00162 2.66058 A1 2.12959 0.00000 0.00000 0.00154 0.00290 2.13249 A2 2.03196 0.00000 0.00000 0.00081 -0.00256 2.02940 A3 1.70242 -0.00002 0.00000 -0.08642 -0.08773 1.61469 A4 2.12156 0.00000 0.00000 -0.00239 -0.00037 2.12118 A5 1.45052 0.00003 0.00000 0.14389 0.14576 1.59628 A6 1.55445 -0.00002 0.00000 -0.06787 -0.06860 1.48584 A7 2.04167 0.00007 0.00000 -0.00205 -0.00347 2.03820 A8 2.09872 -0.00007 0.00000 0.00019 0.00089 2.09961 A9 2.14271 0.00000 0.00000 0.00183 0.00254 2.14525 A10 2.04150 -0.00002 0.00000 -0.00381 -0.00454 2.03696 A11 2.14180 0.00003 0.00000 0.00102 0.00140 2.14319 A12 2.09981 -0.00001 0.00000 0.00272 0.00306 2.10287 A13 2.12989 0.00000 0.00000 -0.00099 0.00005 2.12993 A14 2.03136 0.00002 0.00000 0.00153 0.00200 2.03337 A15 1.72647 -0.00002 0.00000 -0.10991 -0.10992 1.61655 A16 2.12188 -0.00003 0.00000 -0.00059 -0.00212 2.11976 A17 0.99520 0.00001 0.00000 0.07543 0.07530 1.07050 A18 2.01314 0.00001 0.00000 0.05032 0.05032 2.06346 A19 2.10570 0.00004 0.00000 -0.00036 -0.00160 2.10410 A20 2.13055 -0.00005 0.00000 0.00242 0.00304 2.13359 A21 2.04693 0.00001 0.00000 -0.00205 -0.00144 2.04549 A22 2.10648 -0.00009 0.00000 -0.00385 -0.00467 2.10181 A23 2.12926 0.00004 0.00000 0.00535 0.00575 2.13502 A24 2.04744 0.00005 0.00000 -0.00150 -0.00109 2.04636 A25 2.15909 0.00001 0.00000 0.00001 0.00001 2.15909 A26 2.15307 -0.00001 0.00000 -0.00054 -0.00054 2.15253 A27 1.97100 0.00000 0.00000 0.00054 0.00054 1.97154 A28 2.15127 -0.00003 0.00000 -0.00211 -0.00211 2.14916 A29 2.16039 -0.00002 0.00000 -0.00156 -0.00156 2.15883 A30 1.97152 0.00005 0.00000 0.00367 0.00367 1.97519 A31 1.82343 0.00002 0.00000 0.04528 0.04488 1.86831 A32 1.18569 0.00001 0.00000 0.12044 0.11849 1.30417 A33 2.40277 -0.00001 0.00000 0.01637 0.00592 2.40869 A34 1.46224 -0.00003 0.00000 -0.04436 -0.04662 1.41562 D1 0.11519 0.00000 0.00000 0.04790 0.04755 0.16275 D2 -3.01231 -0.00001 0.00000 0.05019 0.05013 -2.96218 D3 -3.03901 -0.00002 0.00000 0.04493 0.04487 -2.99414 D4 0.11667 -0.00002 0.00000 0.04722 0.04745 0.16412 D5 1.62599 0.00002 0.00000 0.16486 0.16536 1.79135 D6 -1.50151 0.00001 0.00000 0.16715 0.16794 -1.33358 D7 -0.00451 0.00001 0.00000 -0.00195 -0.00220 -0.00671 D8 3.13692 -0.00001 0.00000 -0.00134 -0.00096 3.13595 D9 -3.13285 0.00003 0.00000 0.00115 0.00064 -3.13221 D10 0.00857 0.00000 0.00000 0.00176 0.00187 0.01045 D11 -1.65574 0.00001 0.00000 0.01140 0.01028 -1.64546 D12 1.48568 -0.00001 0.00000 0.01201 0.01152 1.49720 D13 -1.92616 0.00000 0.00000 -0.01219 -0.00519 -1.93135 D14 1.98358 0.00001 0.00000 -0.00976 -0.00940 1.97418 D15 0.19463 0.00001 0.00000 0.00629 0.00865 0.20328 D16 -2.17882 0.00002 0.00000 0.00872 0.00444 -2.17438 D17 2.32307 0.00001 0.00000 0.00062 0.00127 2.32434 D18 -0.05037 0.00002 0.00000 0.00305 -0.00295 -0.05332 D19 -0.16697 -0.00001 0.00000 -0.06844 -0.06748 -0.23444 D20 2.96097 0.00001 0.00000 -0.07429 -0.07338 2.88758 D21 2.96015 0.00000 0.00000 -0.07081 -0.07014 2.89001 D22 -0.19510 0.00001 0.00000 -0.07666 -0.07605 -0.27115 D23 -0.01270 -0.00002 0.00000 -0.00674 -0.00690 -0.01960 D24 3.12746 -0.00001 0.00000 -0.00620 -0.00637 3.12110 D25 -3.13935 -0.00002 0.00000 -0.00428 -0.00411 3.13972 D26 0.00080 -0.00001 0.00000 -0.00374 -0.00358 -0.00277 D27 0.12013 0.00000 0.00000 0.04811 0.04747 0.16760 D28 -3.03326 0.00000 0.00000 0.04303 0.04246 -2.99080 D29 -0.86619 0.00001 0.00000 0.02833 0.03082 -0.83537 D30 -3.00815 -0.00001 0.00000 0.05382 0.05324 -2.95490 D31 0.12164 -0.00001 0.00000 0.04874 0.04823 0.16988 D32 2.28872 -0.00001 0.00000 0.03405 0.03659 2.32531 D33 -0.00773 -0.00001 0.00000 0.00080 0.00085 -0.00688 D34 -3.14046 -0.00003 0.00000 -0.00112 -0.00108 -3.14154 D35 3.11976 0.00001 0.00000 -0.00529 -0.00533 3.11443 D36 -0.01298 -0.00002 0.00000 -0.00721 -0.00726 -0.02023 D37 -0.00964 0.00000 0.00000 -0.00232 -0.00226 -0.01190 D38 3.13361 0.00000 0.00000 -0.00710 -0.00742 3.12619 D39 -3.13883 0.00000 0.00000 0.00301 0.00296 -3.13586 D40 0.00443 0.00001 0.00000 -0.00177 -0.00219 0.00224 D41 1.37206 -0.00003 0.00000 -0.09958 -0.09759 1.27447 D42 -1.76788 -0.00002 0.00000 -0.10436 -0.10274 -1.87062 D43 0.25143 -0.00002 0.00000 0.07782 0.07721 0.32864 D44 -1.88766 -0.00004 0.00000 0.02262 0.02659 -1.86107 D45 2.43135 0.00000 0.00000 0.03044 0.02856 2.45991 D46 -0.05229 -0.00001 0.00000 -0.02246 -0.02204 -0.07433 D47 3.08946 0.00001 0.00000 -0.02305 -0.02322 3.06625 D48 3.08772 -0.00001 0.00000 -0.01790 -0.01714 3.07059 D49 -0.05371 0.00001 0.00000 -0.01849 -0.01831 -0.07202 D50 0.46680 0.00002 0.00000 -0.01452 -0.01364 0.45317 D51 1.74051 0.00005 0.00000 0.21184 0.21211 1.95261 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.512473 0.001800 NO RMS Displacement 0.136873 0.001200 NO Predicted change in Energy=-1.316516D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.436784 -0.283972 -0.158361 2 6 0 0.021483 -0.467749 -0.226483 3 6 0 0.861306 0.703484 0.133963 4 6 0 0.177775 2.005050 0.225981 5 6 0 -1.164202 2.111760 0.184741 6 6 0 -1.998842 0.923852 0.030389 7 1 0 -2.043559 -1.182661 -0.284508 8 1 0 0.814471 2.881297 0.346014 9 1 0 -1.673542 3.070676 0.266564 10 1 0 -3.077439 1.063245 0.076027 11 6 0 2.177176 0.604486 0.390977 12 1 0 2.724958 -0.325774 0.362898 13 6 0 0.539131 -1.644685 -0.618856 14 1 0 -0.068211 -2.499380 -0.880227 15 16 0 -1.721864 0.038908 -3.726072 16 8 0 -2.061936 1.376472 -3.992908 17 8 0 -2.379710 -1.164755 -3.408792 18 1 0 1.598616 -1.833729 -0.706135 19 1 0 2.795643 1.449756 0.653719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471379 0.000000 3 C 2.518282 1.485602 0.000000 4 C 2.827391 2.518707 1.473009 0.000000 5 C 2.435478 2.868592 2.467490 1.346845 0.000000 6 C 1.345502 2.466627 2.870494 2.438218 1.459991 7 H 1.091664 2.186061 3.488682 3.918727 3.441900 8 H 3.916819 3.488939 2.188613 1.089770 2.129165 9 H 3.389731 3.954321 3.470826 2.136488 1.088872 10 H 2.135809 3.469693 3.955565 3.392035 2.184417 11 C 3.761893 2.485550 1.344384 2.446713 3.671405 12 H 4.194467 2.770614 2.141257 3.455377 4.593352 13 C 2.442915 1.344282 2.486851 3.763627 4.202141 14 H 2.702243 2.136107 3.485818 4.644792 4.857774 15 S 3.593617 3.942471 4.691940 4.805524 4.461183 16 O 4.225120 4.682706 5.101893 4.817721 4.335819 17 O 3.497170 4.047053 5.152244 5.458935 5.012633 18 H 3.451877 2.140868 2.772515 4.198077 4.898337 19 H 4.645290 3.485333 2.137458 2.710081 4.042099 6 7 8 9 10 6 C 0.000000 7 H 2.130389 0.000000 8 H 3.441793 5.008158 0.000000 9 H 2.184136 4.304819 2.496475 0.000000 10 H 1.088524 2.498597 4.304088 2.457033 0.000000 11 C 4.203706 4.633010 2.653837 4.574450 5.283997 12 H 4.897593 4.887959 3.733035 5.558053 5.973230 13 C 3.668816 2.644909 4.635871 5.283419 4.571140 14 H 4.034238 2.447576 5.588782 5.909124 4.760480 15 S 3.869217 3.666071 5.576204 5.013491 4.164469 16 O 4.049168 4.505743 5.418899 4.600465 4.205424 17 O 4.041696 3.142367 6.377453 5.652061 4.194613 18 H 4.592213 3.723855 4.894218 5.975478 5.556053 19 H 4.863353 5.588181 2.463541 4.769788 5.914068 11 12 13 14 15 11 C 0.000000 12 H 1.079925 0.000000 13 C 2.960021 2.735179 0.000000 14 H 4.036299 3.751229 1.080594 0.000000 15 S 5.698463 6.052016 4.195399 4.156478 0.000000 16 O 6.146908 6.692162 5.222753 5.355927 1.405676 17 O 6.191419 6.402122 4.066166 3.676669 1.407917 18 H 2.735558 2.164579 1.079751 1.803250 4.863371 19 H 1.079822 1.800578 4.035698 5.113739 6.448328 16 17 18 19 16 O 0.000000 17 O 2.626785 0.000000 18 H 5.874342 4.855817 0.000000 19 H 6.722543 7.079826 3.750113 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.496656 0.082341 1.416532 2 6 0 -1.250495 0.874209 0.431834 3 6 0 -2.183763 0.129874 -0.452466 4 6 0 -2.046477 -1.336546 -0.475280 5 6 0 -1.260122 -1.994171 0.398314 6 6 0 -0.494157 -1.263095 1.403500 7 1 0 0.076295 0.647246 2.154326 8 1 0 -2.628510 -1.867819 -1.227999 9 1 0 -1.167030 -3.079045 0.393541 10 1 0 0.066776 -1.851191 2.127642 11 6 0 -3.130708 0.737763 -1.188085 12 1 0 -3.293195 1.805387 -1.191924 13 6 0 -1.067205 2.203224 0.346876 14 1 0 -0.390658 2.748485 0.989261 15 16 0 2.506586 0.198562 -0.553523 16 8 0 2.732574 -1.101719 -1.037387 17 8 0 2.792248 0.949116 0.602892 18 1 0 -1.576696 2.833741 -0.366379 19 1 0 -3.813429 0.205437 -1.833481 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4103393 0.5689853 0.5068495 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 320.6247782997 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996715 -0.070403 -0.001782 0.039992 Ang= -9.29 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) = -0.138992303027E-01 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001730892 -0.001852141 -0.000647017 2 6 0.001427277 -0.002143937 -0.000408751 3 6 0.002418502 0.000328920 0.000405071 4 6 -0.000169896 0.000934188 0.000312139 5 6 -0.000348515 -0.000555297 0.000235001 6 6 0.000517338 0.001952746 0.000390115 7 1 -0.000183510 -0.000174528 0.000151918 8 1 0.000259016 0.000012178 -0.000027082 9 1 0.000235664 0.000130375 -0.000112537 10 1 -0.000283699 -0.000203044 -0.000132058 11 6 -0.001620248 0.000136505 -0.000625118 12 1 -0.000171152 0.000050954 0.000071906 13 6 -0.000265680 0.001545520 0.000484717 14 1 0.000110451 -0.000123575 -0.000070428 15 16 -0.000100197 -0.001049524 -0.000076346 16 8 -0.000281884 0.000069481 -0.000010536 17 8 0.000424037 0.001055627 0.000020665 18 1 -0.000139020 -0.000072137 0.000013434 19 1 -0.000097591 -0.000042314 0.000024907 ------------------------------------------------------------------- Cartesian Forces: Max 0.002418502 RMS 0.000774540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001960613 RMS 0.000392767 Search for a local minimum. Step number 80 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 77 79 80 ITU= 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 ITU= 0 0 1 0 1 -1 -1 1 1 1 0 0 0 1 1 1 1 0 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 -1 1 1 0 0 0 -1 0 1 0 -1 1 1 1 0 1 0 Eigenvalues --- -0.00002 0.00002 0.00006 0.00018 0.00061 Eigenvalues --- 0.00143 0.00216 0.00766 0.01023 0.01633 Eigenvalues --- 0.01730 0.01925 0.01959 0.02197 0.02313 Eigenvalues --- 0.02445 0.02633 0.03243 0.04163 0.04427 Eigenvalues --- 0.08231 0.09263 0.12682 0.14923 0.15824 Eigenvalues --- 0.15975 0.15998 0.16059 0.16336 0.17798 Eigenvalues --- 0.21999 0.24709 0.25025 0.31303 0.33431 Eigenvalues --- 0.33729 0.34139 0.35751 0.36644 0.37147 Eigenvalues --- 0.37176 0.37227 0.41679 0.42225 0.44528 Eigenvalues --- 0.46522 0.54134 0.55186 0.66597 0.77549 Eigenvalues --- 0.78916 Eigenvalue 1 is -1.93D-05 should be greater than 0.000000 Eigenvector: R11 R4 D12 A31 D11 1 0.82458 0.40390 -0.10713 0.10587 -0.10567 A3 D45 D18 D14 D16 1 0.10350 0.10165 0.09421 0.09036 0.08949 Eigenvalue 2 is 1.88D-05 Eigenvector: D43 D44 D16 D14 D18 1 0.30520 0.29642 0.28537 0.27909 0.27809 D15 D13 D17 D45 D32 1 0.27439 0.26812 0.26711 0.23995 -0.19219 Eigenvalue 3 is 6.44D-05 Eigenvector: R4 R11 D41 D42 A5 1 0.53621 -0.31756 0.25095 0.25044 -0.22674 A6 A15 A18 D5 D22 1 0.22528 0.21010 -0.18996 -0.16942 -0.16030 Use linear search instead of GDIIS. RFO step: Lambda=-1.19761920D-04 EMin=-1.00000000D-04 Quartic linear search produced a step of -0.69133. Maximum step size ( 1.027) exceeded in Quadratic search. -- Step size scaled by 0.529 Iteration 1 RMS(Cart)= 0.11873624 RMS(Int)= 0.05911449 Iteration 2 RMS(Cart)= 0.02936509 RMS(Int)= 0.03164196 Iteration 3 RMS(Cart)= 0.02345297 RMS(Int)= 0.00898239 Iteration 4 RMS(Cart)= 0.00911568 RMS(Int)= 0.00165796 Iteration 5 RMS(Cart)= 0.00003462 RMS(Int)= 0.00165766 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00165766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78050 0.00153 0.00300 -0.00004 0.00279 2.78330 R2 2.54263 0.00154 0.00162 -0.00275 -0.00235 2.54028 R3 2.06295 0.00023 -0.00052 0.00119 0.00067 2.06362 R4 6.79095 -0.00010 0.14184 0.32276 0.46556 7.25651 R5 2.80738 0.00097 0.00271 0.00044 0.00360 2.81098 R6 2.54032 -0.00142 -0.00168 0.00148 -0.00021 2.54012 R7 2.78358 0.00045 0.00096 -0.00220 -0.00070 2.78288 R8 2.54052 -0.00196 -0.00180 0.00223 0.00043 2.54095 R9 2.54517 0.00008 -0.00008 -0.00184 -0.00213 2.54304 R10 2.05937 0.00016 0.00012 -0.00064 -0.00052 2.05885 R11 9.10417 0.00019 -0.18637 0.95007 0.76322 9.86740 R12 2.75898 0.00002 -0.00199 -0.00109 -0.00450 2.75448 R13 2.05767 0.00000 0.00036 -0.00084 -0.00047 2.05719 R14 2.05701 0.00025 0.00120 -0.00107 0.00013 2.05714 R15 2.04076 -0.00013 -0.00012 -0.00017 -0.00030 2.04047 R16 2.04057 -0.00008 -0.00025 0.00006 -0.00019 2.04038 R17 2.04203 0.00005 -0.00006 0.00010 0.00004 2.04207 R18 2.04043 -0.00012 0.00002 -0.00038 -0.00036 2.04007 R19 2.65634 0.00014 0.00098 -0.00191 0.00019 2.65653 R20 2.66058 -0.00110 -0.00112 0.00320 0.00208 2.66266 A1 2.13249 -0.00067 -0.00201 -0.00319 -0.00386 2.12863 A2 2.02940 0.00036 0.00177 0.00334 0.00915 2.03855 A3 1.61469 -0.00005 0.06065 0.09889 0.15845 1.77314 A4 2.12118 0.00031 0.00026 -0.00017 -0.00528 2.11590 A5 1.59628 -0.00003 -0.10077 -0.00044 -0.10119 1.49508 A6 1.48584 0.00018 0.04743 -0.10049 -0.05158 1.43426 A7 2.03820 -0.00017 0.00240 0.00157 0.00356 2.04176 A8 2.09961 0.00051 -0.00061 -0.00100 -0.00141 2.09819 A9 2.14525 -0.00035 -0.00176 -0.00056 -0.00212 2.14313 A10 2.03696 0.00031 0.00314 -0.00154 0.00144 2.03839 A11 2.14319 -0.00024 -0.00096 0.00131 0.00044 2.14363 A12 2.10287 -0.00007 -0.00211 0.00020 -0.00184 2.10103 A13 2.12993 -0.00009 -0.00003 -0.00227 -0.00236 2.12758 A14 2.03337 -0.00011 -0.00138 0.00294 0.00068 2.03405 A15 1.61655 -0.00007 0.07599 -0.01073 0.06399 1.68053 A16 2.11976 0.00020 0.00146 -0.00060 0.00177 2.12153 A17 1.07050 -0.00003 -0.05206 -0.03056 -0.08417 0.98633 A18 2.06346 0.00007 -0.03479 0.03843 0.00487 2.06833 A19 2.10410 0.00031 0.00111 0.00291 0.00470 2.10880 A20 2.13359 -0.00042 -0.00210 -0.00153 -0.00398 2.12961 A21 2.04549 0.00011 0.00099 -0.00141 -0.00075 2.04474 A22 2.10181 0.00032 0.00323 0.00020 0.00282 2.10463 A23 2.13502 -0.00042 -0.00398 -0.00034 -0.00401 2.13100 A24 2.04636 0.00010 0.00075 0.00014 0.00120 2.04755 A25 2.15909 -0.00010 0.00000 0.00089 0.00089 2.15998 A26 2.15253 0.00000 0.00037 0.00085 0.00122 2.15375 A27 1.97154 0.00010 -0.00037 -0.00173 -0.00211 1.96944 A28 2.14916 0.00017 0.00146 0.00006 0.00152 2.15068 A29 2.15883 0.00001 0.00108 0.00084 0.00192 2.16075 A30 1.97519 -0.00018 -0.00254 -0.00090 -0.00344 1.97175 A31 1.86831 0.00001 -0.03103 0.10846 0.07666 1.94497 A32 1.30417 -0.00027 -0.08191 -0.07029 -0.15144 1.15273 A33 2.40869 -0.00016 -0.00409 0.00781 0.01274 2.42143 A34 1.41562 0.00020 0.03223 -0.08277 -0.05088 1.36474 D1 0.16275 -0.00011 -0.03288 0.01544 -0.01774 0.14500 D2 -2.96218 -0.00001 -0.03466 0.01505 -0.01945 -2.98163 D3 -2.99414 -0.00006 -0.03102 0.01385 -0.01750 -3.01164 D4 0.16412 0.00004 -0.03280 0.01345 -0.01921 0.14491 D5 1.79135 -0.00024 -0.11432 0.07726 -0.03855 1.75280 D6 -1.33358 -0.00013 -0.11610 0.07686 -0.04026 -1.37383 D7 -0.00671 -0.00001 0.00152 -0.01120 -0.00934 -0.01606 D8 3.13595 -0.00006 0.00067 -0.01184 -0.01163 3.12432 D9 -3.13221 -0.00006 -0.00044 -0.00955 -0.00972 3.14125 D10 0.01045 -0.00011 -0.00130 -0.01019 -0.01201 -0.00156 D11 -1.64546 0.00012 -0.00711 -0.12775 -0.13279 -1.77825 D12 1.49720 0.00007 -0.00796 -0.12838 -0.13508 1.36212 D13 -1.93135 0.00020 0.00359 0.06862 0.06961 -1.86174 D14 1.97418 0.00042 0.00650 0.07966 0.08806 2.06224 D15 0.20328 -0.00047 -0.00598 0.07112 0.06010 0.26338 D16 -2.17438 -0.00026 -0.00307 0.08216 0.07855 -2.09583 D17 2.32434 -0.00016 -0.00088 0.07323 0.07470 2.39904 D18 -0.05332 0.00005 0.00204 0.08426 0.09315 0.03983 D19 -0.23444 0.00007 0.04665 -0.01337 0.03343 -0.20101 D20 2.88758 0.00011 0.05073 -0.01531 0.03604 2.92362 D21 2.89001 -0.00003 0.04849 -0.01297 0.03519 2.92520 D22 -0.27115 0.00001 0.05258 -0.01491 0.03780 -0.23335 D23 -0.01960 -0.00003 0.00477 -0.00028 0.00424 -0.01536 D24 3.12110 -0.00003 0.00440 -0.00210 0.00205 3.12315 D25 3.13972 0.00008 0.00284 -0.00072 0.00238 -3.14109 D26 -0.00277 0.00008 0.00247 -0.00254 0.00018 -0.00259 D27 0.16760 -0.00002 -0.03282 0.00778 -0.02487 0.14273 D28 -2.99080 0.00005 -0.02935 0.01240 -0.01608 -3.00689 D29 -0.83537 0.00004 -0.02131 0.05220 0.03251 -0.80286 D30 -2.95490 -0.00005 -0.03681 0.00966 -0.02744 -2.98234 D31 0.16988 0.00001 -0.03335 0.01427 -0.01865 0.15123 D32 2.32531 0.00001 -0.02530 0.05408 0.02994 2.35526 D33 -0.00688 -0.00010 -0.00059 0.00381 0.00297 -0.00391 D34 -3.14154 0.00002 0.00075 0.00112 0.00162 -3.13992 D35 3.11443 -0.00006 0.00369 0.00178 0.00571 3.12014 D36 -0.02023 0.00006 0.00502 -0.00090 0.00436 -0.01587 D37 -0.01190 -0.00002 0.00156 -0.00359 -0.00211 -0.01402 D38 3.12619 0.00010 0.00513 -0.01388 -0.00782 3.11837 D39 -3.13586 -0.00008 -0.00205 -0.00846 -0.01132 3.13600 D40 0.00224 0.00003 0.00151 -0.01876 -0.01703 -0.01480 D41 1.27447 -0.00007 0.06747 -0.04170 0.02226 1.29673 D42 -1.87062 0.00004 0.07103 -0.05199 0.01654 -1.85407 D43 0.32864 0.00006 -0.05338 0.09091 0.03702 0.36567 D44 -1.86107 0.00011 -0.01838 0.07657 0.05602 -1.80505 D45 2.45991 -0.00009 -0.01975 0.10235 0.08480 2.54471 D46 -0.07433 0.00005 0.01524 0.00499 0.02008 -0.05424 D47 3.06625 0.00010 0.01605 0.00559 0.02226 3.08851 D48 3.07059 -0.00006 0.01185 0.01478 0.02553 3.09612 D49 -0.07202 -0.00001 0.01266 0.01538 0.02771 -0.04431 D50 0.45317 0.00015 0.00943 -0.08316 -0.07167 0.38149 D51 1.95261 -0.00029 -0.14664 -0.06924 -0.21578 1.73683 Item Value Threshold Converged? Maximum Force 0.001961 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.613673 0.001800 NO RMS Displacement 0.150108 0.001200 NO Predicted change in Energy=-1.197097D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.371221 -0.316610 -0.197237 2 6 0 0.090847 -0.493587 -0.178701 3 6 0 0.909405 0.690832 0.195191 4 6 0 0.212577 1.986726 0.256421 5 6 0 -1.125492 2.080485 0.148060 6 6 0 -1.943685 0.891137 -0.053512 7 1 0 -1.974003 -1.214551 -0.348449 8 1 0 0.835959 2.868302 0.402091 9 1 0 -1.644429 3.035165 0.214288 10 1 0 -3.023421 1.026630 -0.082640 11 6 0 2.219249 0.608578 0.487634 12 1 0 2.779152 -0.314641 0.478931 13 6 0 0.633025 -1.678933 -0.507032 14 1 0 0.045213 -2.543587 -0.780124 15 16 0 -2.046606 0.133200 -3.950499 16 8 0 -2.355401 1.469144 -4.260516 17 8 0 -2.674226 -0.995765 -3.387594 18 1 0 1.695698 -1.867863 -0.528902 19 1 0 2.821827 1.461621 0.761523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472857 0.000000 3 C 2.523924 1.487508 0.000000 4 C 2.831885 2.521131 1.472637 0.000000 5 C 2.434271 2.865677 2.464582 1.345720 0.000000 6 C 1.344256 2.464236 2.870905 2.438409 1.457607 7 H 1.092021 2.193675 3.498581 3.923668 3.438569 8 H 3.921032 3.492106 2.188510 1.089495 2.128961 9 H 3.387977 3.951926 3.466746 2.132949 1.088620 10 H 2.132414 3.466836 3.956901 3.392407 2.183109 11 C 3.770477 2.487743 1.344612 2.445299 3.670030 12 H 4.205093 2.773353 2.141831 3.454434 4.592642 13 C 2.443132 1.344173 2.487024 3.767850 4.201756 14 H 2.702863 2.136888 3.487052 4.650394 4.859436 15 S 3.839980 4.380414 5.122080 5.122269 4.630179 16 O 4.546181 5.147587 5.578356 5.221601 4.617570 17 O 3.512471 4.265537 5.340727 5.523380 4.935863 18 H 3.452880 2.141686 2.772992 4.204074 4.899678 19 H 4.654350 3.487852 2.138272 2.709068 4.042358 6 7 8 9 10 6 C 0.000000 7 H 2.126460 0.000000 8 H 3.441391 5.012871 0.000000 9 H 2.181313 4.299462 2.493078 0.000000 10 H 1.088594 2.488940 4.303664 2.454383 0.000000 11 C 4.207458 4.648247 2.650880 4.570673 5.290139 12 H 4.903324 4.907839 3.730018 5.555116 5.981992 13 C 3.667475 2.652808 4.641662 5.284867 4.568344 14 H 4.034973 2.455588 5.595663 5.913224 4.759143 15 S 3.971344 3.846618 5.893640 5.092013 4.088119 16 O 4.266437 4.759406 5.820852 4.793930 4.254023 17 O 3.900025 3.126433 6.450900 5.502947 3.890339 18 H 4.591643 3.731767 4.902770 5.979002 5.554036 19 H 4.868248 5.603027 2.460003 4.766860 5.921887 11 12 13 14 15 11 C 0.000000 12 H 1.079769 0.000000 13 C 2.956040 2.727504 0.000000 14 H 4.033582 3.745376 1.080615 0.000000 15 S 6.174183 6.565696 4.724586 4.646737 0.000000 16 O 6.649280 7.211650 5.738442 5.829072 1.405778 17 O 6.444952 6.719619 4.438723 4.073082 1.409018 18 H 2.727674 2.145250 1.079559 1.801060 5.451277 19 H 1.079721 1.799107 4.032761 5.111551 6.904310 16 17 18 19 16 O 0.000000 17 O 2.634277 0.000000 18 H 6.439873 5.294234 0.000000 19 H 7.212809 7.311670 3.744172 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.584742 0.268782 1.330093 2 6 0 -1.474255 0.888241 0.332925 3 6 0 -2.347853 -0.024762 -0.451890 4 6 0 -2.062156 -1.465925 -0.351458 5 6 0 -1.171032 -1.954478 0.530685 6 6 0 -0.433806 -1.064044 1.418516 7 1 0 -0.037980 0.945560 1.990042 8 1 0 -2.615906 -2.120062 -1.024113 9 1 0 -0.973900 -3.021267 0.621208 10 1 0 0.235000 -1.523558 2.144174 11 6 0 -3.368443 0.415038 -1.208826 12 1 0 -3.638138 1.456040 -1.306191 13 6 0 -1.462131 2.219870 0.150118 14 1 0 -0.830189 2.889452 0.715836 15 16 0 2.767014 0.231113 -0.543343 16 8 0 3.108633 -1.067563 -0.959213 17 8 0 2.779005 1.003399 0.635115 18 1 0 -2.076543 2.732189 -0.574779 19 1 0 -4.009180 -0.239184 -1.780882 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4612864 0.5001819 0.4510888 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 316.6436529030 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999624 -0.024403 0.004953 0.011512 Ang= -3.14 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998559 0.045729 0.006683 -0.027277 Ang= 6.15 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) = -0.139049509173E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000181868 -0.002674875 -0.000703586 2 6 0.001200290 -0.001883270 0.000028241 3 6 0.002144832 -0.000648371 0.000245544 4 6 0.001011460 0.000240961 -0.000245956 5 6 -0.001122997 0.001346269 0.000548907 6 6 -0.001258265 0.002184679 0.000246568 7 1 0.000677932 -0.000350210 -0.000277595 8 1 0.000245229 0.000043055 0.000397930 9 1 -0.000056819 0.000482552 -0.000378024 10 1 -0.000442464 -0.000020325 0.000242116 11 6 -0.001710177 -0.000015565 -0.000687163 12 1 -0.000253510 -0.000070004 0.000089742 13 6 -0.000491805 0.001111711 0.000146730 14 1 0.000015690 0.000104481 0.000128100 15 16 -0.000688461 -0.001953348 0.000914845 16 8 -0.000309723 -0.000953492 0.000369767 17 8 0.001074677 0.002890393 -0.001072936 18 1 0.000005018 0.000126348 0.000049750 19 1 -0.000222774 0.000039013 -0.000042979 ------------------------------------------------------------------- Cartesian Forces: Max 0.002890393 RMS 0.000956973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003343665 RMS 0.000607672 Search for a local minimum. Step number 81 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 57 61 62 63 64 65 66 67 68 69 70 71 72 73 74 76 75 78 77 80 81 79 DE= 3.77D-05 DEPred=-1.20D-04 R=-3.15D-01 Trust test=-3.15D-01 RLast= 1.17D+00 DXMaxT set to 5.13D-01 ITU= -1 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 0 0 ITU= 0 0 0 1 0 1 -1 -1 1 1 1 0 0 0 1 1 1 1 0 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 -1 1 1 0 0 0 -1 0 1 0 -1 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.66165. Iteration 1 RMS(Cart)= 0.05358866 RMS(Int)= 0.04436476 Iteration 2 RMS(Cart)= 0.02417038 RMS(Int)= 0.02081404 Iteration 3 RMS(Cart)= 0.02137102 RMS(Int)= 0.00043159 Iteration 4 RMS(Cart)= 0.00016846 RMS(Int)= 0.00039475 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00039475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78330 0.00050 0.00103 0.00000 0.00080 2.78410 R2 2.54028 0.00334 0.00311 0.00000 0.00343 2.54371 R3 2.06362 -0.00005 -0.00094 0.00000 -0.00094 2.06268 R4 7.25651 -0.00024 -0.17228 0.00000 -0.17272 7.08379 R5 2.81098 0.00011 0.00021 0.00000 -0.00026 2.81072 R6 2.54012 -0.00145 -0.00147 0.00000 -0.00147 2.53865 R7 2.78288 0.00104 0.00138 0.00000 0.00119 2.78407 R8 2.54095 -0.00227 -0.00201 0.00000 -0.00201 2.53894 R9 2.54304 0.00152 0.00133 0.00000 0.00175 2.54480 R10 2.05885 0.00023 0.00046 0.00000 0.00046 2.05930 R11 9.86740 0.00006 -0.68336 0.00000 -0.68311 9.18428 R12 2.75448 0.00084 0.00108 0.00000 0.00183 2.75630 R13 2.05719 0.00043 0.00066 0.00000 0.00066 2.05785 R14 2.05714 0.00043 0.00107 0.00000 0.00107 2.05821 R15 2.04047 -0.00007 0.00008 0.00000 0.00008 2.04054 R16 2.04038 -0.00010 -0.00012 0.00000 -0.00012 2.04026 R17 2.04207 -0.00012 -0.00008 0.00000 -0.00008 2.04199 R18 2.04007 -0.00002 0.00026 0.00000 0.00026 2.04033 R19 2.65653 -0.00071 0.00082 0.00000 0.00057 2.65711 R20 2.66266 -0.00322 -0.00244 0.00000 -0.00244 2.66021 A1 2.12863 -0.00005 0.00064 0.00000 0.00099 2.12962 A2 2.03855 -0.00031 -0.00436 0.00000 -0.00503 2.03352 A3 1.77314 -0.00004 -0.04679 0.00000 -0.04636 1.72679 A4 2.11590 0.00037 0.00374 0.00000 0.00407 2.11997 A5 1.49508 -0.00012 -0.02949 0.00000 -0.02965 1.46544 A6 1.43426 0.00018 0.07952 0.00000 0.07934 1.51361 A7 2.04176 -0.00008 -0.00006 0.00000 -0.00003 2.04173 A8 2.09819 0.00028 0.00035 0.00000 0.00033 2.09853 A9 2.14313 -0.00019 -0.00028 0.00000 -0.00030 2.14283 A10 2.03839 0.00057 0.00205 0.00000 0.00221 2.04061 A11 2.14363 -0.00056 -0.00122 0.00000 -0.00130 2.14233 A12 2.10103 -0.00001 -0.00081 0.00000 -0.00088 2.10015 A13 2.12758 0.00017 0.00153 0.00000 0.00171 2.12929 A14 2.03405 0.00002 -0.00178 0.00000 -0.00217 2.03188 A15 1.68053 -0.00037 0.03040 0.00000 0.03060 1.71113 A16 2.12153 -0.00019 0.00023 0.00000 0.00044 2.12197 A17 0.98633 0.00021 0.00587 0.00000 0.00636 0.99269 A18 2.06833 0.00031 -0.03652 0.00000 -0.03705 2.03129 A19 2.10880 -0.00047 -0.00205 0.00000 -0.00233 2.10647 A20 2.12961 0.00010 0.00062 0.00000 0.00077 2.13038 A21 2.04474 0.00037 0.00145 0.00000 0.00159 2.04633 A22 2.10463 -0.00013 0.00122 0.00000 0.00086 2.10549 A23 2.13100 0.00003 -0.00115 0.00000 -0.00097 2.13003 A24 2.04755 0.00011 -0.00007 0.00000 0.00011 2.04766 A25 2.15998 -0.00016 -0.00059 0.00000 -0.00059 2.15939 A26 2.15375 -0.00013 -0.00045 0.00000 -0.00045 2.15330 A27 1.96944 0.00029 0.00103 0.00000 0.00104 1.97047 A28 2.15068 0.00001 0.00039 0.00000 0.00039 2.15107 A29 2.16075 -0.00014 -0.00024 0.00000 -0.00024 2.16051 A30 1.97175 0.00013 -0.00015 0.00000 -0.00015 1.97160 A31 1.94497 0.00023 -0.08042 0.00000 -0.08045 1.86452 A32 1.15273 -0.00027 0.02181 0.00000 0.02259 1.17532 A33 2.42143 -0.00017 -0.01234 0.00000 -0.01271 2.40872 A34 1.36474 0.00007 0.06451 0.00000 0.06577 1.43051 D1 0.14500 -0.00012 -0.01972 0.00000 -0.01959 0.12541 D2 -2.98163 -0.00001 -0.02030 0.00000 -0.02030 -3.00193 D3 -3.01164 -0.00016 -0.01811 0.00000 -0.01796 -3.02960 D4 0.14491 -0.00005 -0.01868 0.00000 -0.01867 0.12623 D5 1.75280 -0.00030 -0.08390 0.00000 -0.08381 1.66899 D6 -1.37383 -0.00019 -0.08448 0.00000 -0.08452 -1.45835 D7 -0.01606 0.00012 0.00764 0.00000 0.00765 -0.00840 D8 3.12432 0.00005 0.00833 0.00000 0.00845 3.13276 D9 3.14125 0.00017 0.00601 0.00000 0.00602 -3.13591 D10 -0.00156 0.00009 0.00671 0.00000 0.00682 0.00526 D11 -1.77825 0.00024 0.08106 0.00000 0.08064 -1.69761 D12 1.36212 0.00016 0.08175 0.00000 0.08144 1.44356 D13 -1.86174 0.00002 -0.04262 0.00000 -0.04321 -1.90495 D14 2.06224 0.00029 -0.05204 0.00000 -0.05170 2.01054 D15 0.26338 -0.00006 -0.04549 0.00000 -0.04709 0.21629 D16 -2.09583 0.00021 -0.05491 0.00000 -0.05557 -2.15140 D17 2.39904 0.00031 -0.05026 0.00000 -0.05122 2.34782 D18 0.03983 0.00058 -0.05969 0.00000 -0.05971 -0.01988 D19 -0.20101 0.00001 0.02253 0.00000 0.02232 -0.17869 D20 2.92362 0.00006 0.02471 0.00000 0.02444 2.94806 D21 2.92520 -0.00009 0.02313 0.00000 0.02306 2.94826 D22 -0.23335 -0.00005 0.02531 0.00000 0.02518 -0.20817 D23 -0.01536 -0.00014 0.00176 0.00000 0.00184 -0.01352 D24 3.12315 -0.00005 0.00286 0.00000 0.00293 3.12608 D25 -3.14109 -0.00002 0.00115 0.00000 0.00108 -3.14002 D26 -0.00259 0.00007 0.00225 0.00000 0.00217 -0.00042 D27 0.14273 0.00003 -0.01495 0.00000 -0.01480 0.12793 D28 -3.00689 -0.00005 -0.01745 0.00000 -0.01750 -3.02439 D29 -0.80286 0.00009 -0.04190 0.00000 -0.04264 -0.84549 D30 -2.98234 0.00000 -0.01708 0.00000 -0.01687 -2.99921 D31 0.15123 -0.00008 -0.01957 0.00000 -0.01957 0.13166 D32 2.35526 0.00005 -0.04402 0.00000 -0.04470 2.31056 D33 -0.00391 -0.00016 -0.00253 0.00000 -0.00250 -0.00641 D34 -3.13992 -0.00002 -0.00036 0.00000 -0.00033 -3.14025 D35 3.12014 -0.00011 -0.00025 0.00000 -0.00028 3.11986 D36 -0.01587 0.00003 0.00192 0.00000 0.00189 -0.01398 D37 -0.01402 0.00003 0.00289 0.00000 0.00291 -0.01110 D38 3.11837 0.00025 0.01008 0.00000 0.00984 3.12821 D39 3.13600 0.00012 0.00553 0.00000 0.00577 -3.14141 D40 -0.01480 0.00033 0.01272 0.00000 0.01269 -0.00211 D41 1.29673 -0.00048 0.04984 0.00000 0.05062 1.34735 D42 -1.85407 -0.00026 0.05703 0.00000 0.05754 -1.79653 D43 0.36567 -0.00035 -0.07558 0.00000 -0.07490 0.29076 D44 -1.80505 -0.00076 -0.05466 0.00000 -0.05357 -1.85862 D45 2.54471 -0.00044 -0.07500 0.00000 -0.07463 2.47008 D46 -0.05424 -0.00005 0.00129 0.00000 0.00121 -0.05303 D47 3.08851 0.00002 0.00063 0.00000 0.00045 3.08897 D48 3.09612 -0.00025 -0.00556 0.00000 -0.00539 3.09074 D49 -0.04431 -0.00018 -0.00622 0.00000 -0.00614 -0.05045 D50 0.38149 0.00016 0.05644 0.00000 0.05526 0.43675 D51 1.73683 -0.00004 0.00243 0.00000 0.00191 1.73874 Item Value Threshold Converged? Maximum Force 0.003344 0.000450 NO RMS Force 0.000608 0.000300 NO Maximum Displacement 0.485839 0.001800 NO RMS Displacement 0.093497 0.001200 NO Predicted change in Energy=-1.466804D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.398444 -0.345191 -0.178926 2 6 0 0.064802 -0.516707 -0.171746 3 6 0 0.883482 0.684109 0.144602 4 6 0 0.179642 1.977487 0.192494 5 6 0 -1.161469 2.063716 0.106188 6 6 0 -1.975856 0.864278 -0.053680 7 1 0 -1.994572 -1.250889 -0.304484 8 1 0 0.801970 2.863992 0.312245 9 1 0 -1.683613 3.018158 0.153757 10 1 0 -3.057364 0.992444 -0.067034 11 6 0 2.201647 0.619297 0.396334 12 1 0 2.767663 -0.300276 0.395373 13 6 0 0.607270 -1.711756 -0.458612 14 1 0 0.019978 -2.588563 -0.690854 15 16 0 -1.898844 0.234648 -3.848430 16 8 0 -2.242003 1.589376 -4.003421 17 8 0 -2.505553 -0.953630 -3.399448 18 1 0 1.670466 -1.898128 -0.483575 19 1 0 2.805267 1.483918 0.628147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473282 0.000000 3 C 2.524147 1.487371 0.000000 4 C 2.832515 2.523264 1.473266 0.000000 5 C 2.437270 2.870466 2.467108 1.346648 0.000000 6 C 1.346071 2.466850 2.871863 2.438444 1.458574 7 H 1.091523 2.190357 3.497012 3.923851 3.442285 8 H 3.921981 3.493822 2.187840 1.089736 2.130257 9 H 3.391772 3.957042 3.469560 2.134530 1.088970 10 H 2.133964 3.469355 3.958552 3.393504 2.184502 11 C 3.771183 2.485825 1.343551 2.444328 3.671660 12 H 4.205744 2.770184 2.140568 3.453580 4.594580 13 C 2.443075 1.343393 2.486027 3.770586 4.207331 14 H 2.703093 2.136368 3.486260 4.653451 4.865676 15 S 3.748582 4.235381 4.887500 4.866894 4.419074 16 O 4.368168 4.943548 5.272026 4.860113 4.275680 17 O 3.459428 4.149179 5.169916 5.357589 4.816682 18 H 3.452917 2.140962 2.771623 4.207139 4.905496 19 H 4.654911 3.486040 2.137000 2.706901 4.042722 6 7 8 9 10 6 C 0.000000 7 H 2.130067 0.000000 8 H 3.442249 5.013308 0.000000 9 H 2.183491 4.304816 2.495398 0.000000 10 H 1.089157 2.493683 4.305927 2.457530 0.000000 11 C 4.208808 4.647257 2.646663 4.572595 5.292556 12 H 4.904978 4.906357 3.726050 5.557359 5.984637 13 C 3.670486 2.646834 4.644309 5.291052 4.571168 14 H 4.038745 2.448890 5.598936 5.920381 4.762646 15 S 3.847401 3.843896 5.614185 4.879728 4.026832 16 O 4.024556 4.670167 5.432807 4.431178 4.064022 17 O 3.844416 3.150915 6.268223 5.392211 3.898292 18 H 4.594710 3.726056 4.905650 5.985475 5.557094 19 H 4.869085 5.602448 2.453079 4.767493 5.924126 11 12 13 14 15 11 C 0.000000 12 H 1.079809 0.000000 13 C 2.950726 2.718247 0.000000 14 H 4.028898 3.737100 1.080573 0.000000 15 S 5.914390 6.330268 4.643271 4.650020 0.000000 16 O 6.328106 6.929424 5.619742 5.791790 1.406082 17 O 6.248183 6.529497 4.348900 4.048184 1.407724 18 H 2.719158 2.128267 1.079696 1.801048 5.348922 19 H 1.079660 1.799707 4.027974 5.107123 6.612797 16 17 18 19 16 O 0.000000 17 O 2.626998 0.000000 18 H 6.313431 5.180109 0.000000 19 H 6.851093 7.097040 3.736567 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.556266 0.314715 1.376683 2 6 0 -1.442487 0.889657 0.349738 3 6 0 -2.242579 -0.065399 -0.462659 4 6 0 -1.909695 -1.494559 -0.331503 5 6 0 -1.031089 -1.941329 0.586054 6 6 0 -0.357847 -1.012118 1.486470 7 1 0 -0.055478 1.022486 2.039776 8 1 0 -2.420941 -2.175826 -1.011230 9 1 0 -0.793474 -2.998760 0.692043 10 1 0 0.303497 -1.437061 2.240334 11 6 0 -3.239477 0.327408 -1.273230 12 1 0 -3.542220 1.356634 -1.395819 13 6 0 -1.492061 2.219580 0.166563 14 1 0 -0.913224 2.920114 0.751233 15 16 0 2.634392 0.229269 -0.589092 16 8 0 2.906739 -1.122399 -0.864565 17 8 0 2.697921 1.106480 0.510068 18 1 0 -2.109353 2.700647 -0.577257 19 1 0 -3.827353 -0.356920 -1.866324 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4264806 0.5408512 0.4842445 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 319.1524707777 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.007493 0.001725 0.004388 Ang= -1.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999826 0.016915 -0.003248 -0.007121 Ang= 2.14 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) = -0.139543913363E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024406 -0.000658532 -0.000231021 2 6 0.000298339 -0.000481991 0.000026045 3 6 0.000577633 -0.000110761 0.000083353 4 6 0.000074722 0.000063229 -0.000075465 5 6 -0.000141425 0.000196168 0.000170070 6 6 -0.000259773 0.000680474 0.000104350 7 1 0.000146464 -0.000130085 -0.000130007 8 1 0.000036241 0.000058738 0.000131491 9 1 0.000003204 0.000140759 -0.000133063 10 1 -0.000064338 -0.000009589 0.000073987 11 6 -0.000394728 -0.000021956 -0.000162651 12 1 -0.000077637 -0.000028030 0.000034823 13 6 -0.000113660 0.000195679 -0.000019911 14 1 -0.000019351 0.000037213 0.000057508 15 16 -0.000206528 -0.000760010 0.000328918 16 8 -0.000137203 -0.000319216 0.000040368 17 8 0.000350063 0.001050175 -0.000283183 18 1 0.000014274 0.000064929 0.000011966 19 1 -0.000061891 0.000032806 -0.000027578 ------------------------------------------------------------------- Cartesian Forces: Max 0.001050175 RMS 0.000276102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001127658 RMS 0.000169142 Search for a local minimum. Step number 82 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 76 75 77 80 79 81 82 ITU= 0 -1 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 0 ITU= 0 0 0 0 1 0 1 -1 -1 1 1 1 0 0 0 1 1 1 1 0 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 -1 1 1 0 0 0 -1 0 1 0 -1 1 1 1 0 ITU= 1 0 Eigenvalues --- -0.00002 0.00001 0.00006 0.00025 0.00059 Eigenvalues --- 0.00128 0.00198 0.00762 0.01040 0.01616 Eigenvalues --- 0.01715 0.01932 0.01957 0.02162 0.02265 Eigenvalues --- 0.02385 0.02667 0.03148 0.04177 0.04434 Eigenvalues --- 0.08586 0.09287 0.12661 0.14968 0.15538 Eigenvalues --- 0.15953 0.15991 0.16059 0.16231 0.17581 Eigenvalues --- 0.22299 0.24657 0.25039 0.31251 0.33404 Eigenvalues --- 0.33725 0.34147 0.35619 0.36741 0.37142 Eigenvalues --- 0.37181 0.37225 0.41827 0.42566 0.43879 Eigenvalues --- 0.46323 0.54184 0.55559 0.69322 0.77716 Eigenvalues --- 0.90404 Eigenvalue 1 is -2.47D-05 should be greater than 0.000000 Eigenvector: R11 D6 D5 R4 A5 1 -0.74268 -0.23155 -0.22957 0.22352 -0.20786 D42 D41 A6 A15 D51 1 0.20736 0.20416 0.17985 0.17808 0.15425 Eigenvalue 2 is 8.90D-06 Eigenvector: D43 D16 D18 D44 D14 1 0.30519 0.26914 0.26734 0.26372 0.26010 D15 D17 D13 D45 D32 1 0.25277 0.25096 0.24372 0.23653 -0.19452 Eigenvalue 3 is 6.30D-05 Eigenvector: D22 D21 D20 D19 D44 1 -0.27436 -0.25941 -0.24640 -0.23145 0.19367 D6 D2 A3 D30 D43 1 0.19324 0.18764 -0.18553 0.18281 0.18054 Use linear search instead of GDIIS. RFO step: Lambda=-1.79959631D-04 EMin=-1.00000000D-04 Quartic linear search produced a step of 0.01147. Maximum step size ( 0.513) exceeded in Quadratic search. -- Step size scaled by 0.438 Iteration 1 RMS(Cart)= 0.12062950 RMS(Int)= 0.01549408 Iteration 2 RMS(Cart)= 0.01663695 RMS(Int)= 0.00125858 Iteration 3 RMS(Cart)= 0.00012739 RMS(Int)= 0.00125119 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00125119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78410 0.00015 0.00001 0.00051 0.00033 2.78443 R2 2.54371 0.00086 0.00004 -0.00070 0.00025 2.54396 R3 2.06268 0.00004 -0.00001 0.00151 0.00150 2.06418 R4 7.08379 -0.00012 -0.00198 -0.20395 -0.20525 6.87855 R5 2.81072 0.00010 0.00000 0.00089 0.00093 2.81165 R6 2.53865 -0.00032 -0.00002 0.00024 0.00022 2.53887 R7 2.78407 0.00028 0.00001 0.00005 0.00021 2.78428 R8 2.53894 -0.00055 -0.00002 0.00075 0.00073 2.53967 R9 2.54480 0.00017 0.00002 -0.00139 -0.00146 2.54334 R10 2.05930 0.00008 0.00001 -0.00008 -0.00007 2.05923 R11 9.18428 0.00005 -0.00783 0.39197 0.38342 9.56770 R12 2.75630 0.00012 0.00002 -0.00034 0.00048 2.75678 R13 2.05785 0.00012 0.00001 -0.00048 -0.00047 2.05739 R14 2.05821 0.00006 0.00001 -0.00076 -0.00074 2.05746 R15 2.04054 -0.00002 0.00000 -0.00006 -0.00006 2.04048 R16 2.04026 -0.00001 0.00000 0.00014 0.00014 2.04040 R17 2.04199 -0.00003 0.00000 0.00077 0.00077 2.04276 R18 2.04033 0.00000 0.00000 -0.00019 -0.00019 2.04014 R19 2.65711 -0.00023 0.00001 -0.00109 -0.00189 2.65522 R20 2.66021 -0.00113 -0.00003 0.00010 0.00007 2.66028 A1 2.12962 -0.00006 0.00001 -0.00085 -0.00097 2.12865 A2 2.03352 -0.00007 -0.00006 0.00191 -0.00148 2.03204 A3 1.72679 -0.00002 -0.00053 -0.04289 -0.04510 1.68169 A4 2.11997 0.00013 0.00005 -0.00107 0.00244 2.12241 A5 1.46544 0.00000 -0.00034 0.14364 0.14557 1.61100 A6 1.51361 0.00001 0.00091 -0.10938 -0.10945 1.40415 A7 2.04173 -0.00004 0.00000 0.00080 0.00075 2.04248 A8 2.09853 0.00006 0.00000 -0.00091 -0.00090 2.09763 A9 2.14283 -0.00002 0.00000 0.00010 0.00013 2.14296 A10 2.04061 0.00012 0.00003 -0.00004 0.00020 2.04081 A11 2.14233 -0.00012 -0.00001 0.00014 0.00002 2.14236 A12 2.10015 0.00000 -0.00001 -0.00005 -0.00019 2.09996 A13 2.12929 0.00006 0.00002 -0.00112 -0.00054 2.12875 A14 2.03188 0.00002 -0.00002 0.00075 0.00207 2.03395 A15 1.71113 -0.00010 0.00035 -0.12475 -0.12279 1.58834 A16 2.12197 -0.00008 0.00001 0.00042 -0.00149 2.12047 A17 0.99269 0.00005 0.00007 0.05129 0.05099 1.04368 A18 2.03129 0.00008 -0.00042 0.08372 0.08328 2.11456 A19 2.10647 -0.00006 -0.00003 0.00199 0.00115 2.10761 A20 2.13038 -0.00003 0.00001 -0.00189 -0.00147 2.12892 A21 2.04633 0.00009 0.00002 -0.00011 0.00032 2.04665 A22 2.10549 -0.00001 0.00001 -0.00030 0.00009 2.10557 A23 2.13003 0.00000 -0.00001 -0.00020 -0.00040 2.12963 A24 2.04766 0.00002 0.00000 0.00051 0.00031 2.04798 A25 2.15939 -0.00005 -0.00001 -0.00003 -0.00004 2.15935 A26 2.15330 -0.00005 -0.00001 -0.00026 -0.00027 2.15303 A27 1.97047 0.00010 0.00001 0.00029 0.00030 1.97077 A28 2.15107 -0.00001 0.00000 -0.00117 -0.00117 2.14990 A29 2.16051 -0.00006 0.00000 0.00026 0.00026 2.16077 A30 1.97160 0.00007 0.00000 0.00092 0.00091 1.97252 A31 1.86452 0.00008 -0.00092 0.02250 0.02096 1.88548 A32 1.17532 -0.00010 0.00026 -0.07576 -0.07537 1.09994 A33 2.40872 -0.00011 -0.00015 0.00561 0.00487 2.41359 A34 1.43051 0.00000 0.00075 -0.03733 -0.04014 1.39037 D1 0.12541 -0.00004 -0.00022 -0.00144 -0.00214 0.12327 D2 -3.00193 -0.00001 -0.00023 -0.00029 -0.00070 -3.00263 D3 -3.02960 -0.00006 -0.00021 -0.00232 -0.00271 -3.03232 D4 0.12623 -0.00003 -0.00021 -0.00117 -0.00127 0.12497 D5 1.66899 -0.00005 -0.00096 0.14240 0.14249 1.81148 D6 -1.45835 -0.00002 -0.00097 0.14355 0.14393 -1.31442 D7 -0.00840 0.00004 0.00009 0.00006 -0.00034 -0.00874 D8 3.13276 0.00001 0.00010 -0.00223 -0.00176 3.13100 D9 -3.13591 0.00007 0.00007 0.00096 0.00029 -3.13562 D10 0.00526 0.00004 0.00008 -0.00133 -0.00113 0.00412 D11 -1.69761 0.00006 0.00092 -0.03802 -0.03821 -1.73582 D12 1.44356 0.00003 0.00093 -0.04030 -0.03964 1.40392 D13 -1.90495 -0.00003 -0.00050 -0.03459 -0.03253 -1.93748 D14 2.01054 0.00011 -0.00059 -0.03377 -0.03258 1.97796 D15 0.21629 -0.00009 -0.00054 -0.01708 -0.01545 0.20084 D16 -2.15140 0.00005 -0.00064 -0.01626 -0.01550 -2.16690 D17 2.34782 0.00004 -0.00059 -0.01983 -0.02337 2.32445 D18 -0.01988 0.00018 -0.00068 -0.01901 -0.02341 -0.04329 D19 -0.17869 0.00001 0.00026 0.00333 0.00474 -0.17395 D20 2.94806 0.00003 0.00028 0.00650 0.00783 2.95589 D21 2.94826 -0.00002 0.00026 0.00214 0.00325 2.95151 D22 -0.20817 -0.00001 0.00029 0.00531 0.00633 -0.20183 D23 -0.01352 -0.00006 0.00002 -0.00068 -0.00082 -0.01434 D24 3.12608 -0.00002 0.00003 0.00020 0.00007 3.12615 D25 -3.14002 -0.00002 0.00001 0.00054 0.00071 -3.13931 D26 -0.00042 0.00001 0.00002 0.00141 0.00160 0.00118 D27 0.12793 0.00001 -0.00017 -0.00437 -0.00550 0.12243 D28 -3.02439 -0.00001 -0.00020 0.00011 -0.00096 -3.02535 D29 -0.84549 0.00003 -0.00049 0.01576 0.01846 -0.82704 D30 -2.99921 -0.00001 -0.00019 -0.00746 -0.00850 -3.00771 D31 0.13166 -0.00003 -0.00022 -0.00299 -0.00396 0.12770 D32 2.31056 0.00001 -0.00051 0.01267 0.01545 2.32601 D33 -0.00641 -0.00005 -0.00003 -0.00251 -0.00248 -0.00888 D34 -3.14025 -0.00003 0.00000 -0.00202 -0.00197 3.14097 D35 3.11986 -0.00004 0.00000 0.00077 0.00071 3.12057 D36 -0.01398 -0.00001 0.00002 0.00126 0.00122 -0.01276 D37 -0.01110 0.00001 0.00003 0.00305 0.00312 -0.00798 D38 3.12821 0.00008 0.00011 0.00237 0.00211 3.13031 D39 -3.14141 0.00004 0.00007 -0.00165 -0.00166 3.14011 D40 -0.00211 0.00010 0.00015 -0.00234 -0.00268 -0.00479 D41 1.34735 -0.00013 0.00058 -0.13396 -0.13074 1.21661 D42 -1.79653 -0.00007 0.00066 -0.13465 -0.13176 -1.92829 D43 0.29076 -0.00006 -0.00086 0.05632 0.05573 0.34650 D44 -1.85862 -0.00019 -0.00061 -0.01482 -0.01230 -1.87092 D45 2.47008 -0.00006 -0.00086 0.01288 0.00906 2.47915 D46 -0.05303 -0.00002 0.00001 -0.00085 -0.00010 -0.05313 D47 3.08897 0.00000 0.00001 0.00133 0.00126 3.09022 D48 3.09074 -0.00009 -0.00006 -0.00019 0.00087 3.09161 D49 -0.05045 -0.00006 -0.00007 0.00199 0.00223 -0.04822 D50 0.43675 0.00005 0.00063 -0.01188 -0.01037 0.42638 D51 1.73874 -0.00002 0.00002 -0.10103 -0.10107 1.63767 Item Value Threshold Converged? Maximum Force 0.001128 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.503488 0.001800 NO RMS Displacement 0.128462 0.001200 NO Predicted change in Energy=-7.203057D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.426698 -0.270040 -0.222695 2 6 0 0.034128 -0.462387 -0.230915 3 6 0 0.871864 0.704451 0.156924 4 6 0 0.186801 2.001675 0.293800 5 6 0 -1.152334 2.111948 0.216714 6 6 0 -1.985335 0.937554 -0.017983 7 1 0 -2.035084 -1.158663 -0.405364 8 1 0 0.820534 2.870993 0.467326 9 1 0 -1.659426 3.068904 0.328112 10 1 0 -3.064407 1.082460 -0.021343 11 6 0 2.191573 0.606116 0.391142 12 1 0 2.744725 -0.318895 0.325636 13 6 0 0.557739 -1.644825 -0.595187 14 1 0 -0.044650 -2.495988 -0.880088 15 16 0 -1.818059 -0.002399 -3.831654 16 8 0 -2.173986 1.322941 -4.133398 17 8 0 -2.389554 -1.128260 -3.209058 18 1 0 1.617767 -1.845427 -0.635531 19 1 0 2.808871 1.446125 0.672493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473458 0.000000 3 C 2.525298 1.487861 0.000000 4 C 2.833873 2.523932 1.473376 0.000000 5 C 2.437668 2.869715 2.466171 1.345877 0.000000 6 C 1.346205 2.466456 2.872023 2.438798 1.458827 7 H 1.092315 2.190177 3.498244 3.925983 3.444290 8 H 3.923299 3.495340 2.189267 1.089699 2.128654 9 H 3.392064 3.956091 3.468050 2.132770 1.088722 10 H 2.133516 3.468630 3.958396 3.393320 2.184614 11 C 3.773107 2.486609 1.343935 2.444621 3.671468 12 H 4.207592 2.770862 2.140867 3.453844 4.594338 13 C 2.442698 1.343511 2.486653 3.771585 4.206766 14 H 2.701308 2.136156 3.486861 4.654090 4.864465 15 S 3.639970 4.075231 4.862518 5.005512 4.615510 16 O 4.288313 4.826234 5.297792 5.063011 4.537596 17 O 3.252998 3.897045 5.032446 5.357622 4.874995 18 H 3.452687 2.141128 2.772407 4.208505 4.905161 19 H 4.656891 3.486798 2.137262 2.706898 4.042549 6 7 8 9 10 6 C 0.000000 7 H 2.132291 0.000000 8 H 3.441891 5.015404 0.000000 9 H 2.183724 4.307138 2.491737 0.000000 10 H 1.088763 2.495919 4.304697 2.458059 0.000000 11 C 4.209964 4.649033 2.648626 4.571596 5.293617 12 H 4.906140 4.907765 3.727999 5.556414 5.985834 13 C 3.670023 2.644828 4.646570 5.290326 4.570265 14 H 4.037164 2.444510 5.600764 5.919060 4.760427 15 S 3.931358 3.622639 5.805152 5.173174 4.153164 16 O 4.137723 4.480613 5.703532 4.818530 4.214223 17 O 3.822818 2.826177 6.309873 5.537224 3.937542 18 H 4.594420 3.723969 4.908819 5.984919 5.556303 19 H 4.870299 5.604516 2.454756 4.766308 5.925290 11 12 13 14 15 11 C 0.000000 12 H 1.079775 0.000000 13 C 2.951101 2.718256 0.000000 14 H 4.029860 3.738197 1.080980 0.000000 15 S 5.854865 6.180796 4.337822 4.251436 0.000000 16 O 6.327986 6.839030 5.365529 5.449984 1.405084 17 O 6.079164 6.285695 3.973122 3.576781 1.407762 18 H 2.719077 2.127012 1.079596 1.801850 5.041513 19 H 1.079735 1.799922 4.028471 5.108164 6.617707 16 17 18 19 16 O 0.000000 17 O 2.628547 0.000000 18 H 6.054009 4.816222 0.000000 19 H 6.923917 6.979793 3.736840 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.470359 0.073985 1.358345 2 6 0 -1.283519 0.862636 0.416073 3 6 0 -2.233138 0.112463 -0.449488 4 6 0 -2.116952 -1.356324 -0.451014 5 6 0 -1.294747 -2.006963 0.392806 6 6 0 -0.470183 -1.272162 1.345872 7 1 0 0.144975 0.640018 2.061284 8 1 0 -2.737059 -1.892996 -1.168577 9 1 0 -1.216435 -3.092848 0.398845 10 1 0 0.137701 -1.855755 2.035294 11 6 0 -3.172187 0.719510 -1.195037 12 1 0 -3.318275 1.789048 -1.220755 13 6 0 -1.138257 2.196683 0.350954 14 1 0 -0.448984 2.747887 0.975129 15 16 0 2.626772 0.238361 -0.546947 16 8 0 2.902061 -1.047771 -1.041255 17 8 0 2.603461 0.905009 0.692743 18 1 0 -1.692643 2.828876 -0.326184 19 1 0 -3.865765 0.185109 -1.826855 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4312956 0.5505417 0.4915271 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 320.1644361502 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997303 -0.067491 0.000693 0.028820 Ang= -8.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.140657150637E-01 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000236176 -0.000328288 0.000039272 2 6 0.000451832 -0.000354029 0.000061268 3 6 0.000979667 -0.000254703 0.000033572 4 6 0.000912720 -0.000176463 -0.000348337 5 6 -0.001206659 0.000145460 0.000240509 6 6 -0.000029306 0.000435201 0.000072962 7 1 0.000040614 0.000042803 -0.000292787 8 1 0.000247710 -0.000109281 0.000248007 9 1 -0.000181859 0.000199857 -0.000102910 10 1 -0.000194054 0.000024005 0.000092429 11 6 -0.000884658 0.000034042 -0.000156630 12 1 -0.000093255 0.000000879 0.000014728 13 6 -0.000106906 0.000335034 0.000024031 14 1 -0.000007592 0.000076428 0.000061498 15 16 0.000039253 -0.001231146 0.000429169 16 8 -0.000335423 0.000172769 -0.000041533 17 8 0.000250952 0.000969570 -0.000387681 18 1 -0.000011079 0.000045545 0.000039953 19 1 -0.000108134 -0.000027683 -0.000027520 ------------------------------------------------------------------- Cartesian Forces: Max 0.001231146 RMS 0.000387563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001204293 RMS 0.000225790 Search for a local minimum. Step number 83 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 82 83 DE= -1.11D-04 DEPred=-7.20D-05 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 5.95D-01 DXNew= 8.6339D-01 1.7837D+00 Trust test= 1.55D+00 RLast= 5.95D-01 DXMaxT set to 8.63D-01 ITU= 1 0 -1 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 ITU= 0 0 0 0 0 1 0 1 -1 -1 1 1 1 0 0 0 1 1 1 1 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 -1 1 1 0 0 0 -1 0 1 0 -1 1 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00029 -0.00005 0.00002 0.00010 0.00067 Eigenvalues --- 0.00136 0.00173 0.00741 0.01025 0.01612 Eigenvalues --- 0.01703 0.01910 0.01963 0.02162 0.02247 Eigenvalues --- 0.02372 0.02616 0.03168 0.04170 0.04428 Eigenvalues --- 0.07065 0.08732 0.12552 0.14846 0.15388 Eigenvalues --- 0.15941 0.15984 0.16048 0.16155 0.17548 Eigenvalues --- 0.22308 0.24439 0.25031 0.30758 0.33395 Eigenvalues --- 0.33718 0.34023 0.35300 0.36633 0.37136 Eigenvalues --- 0.37180 0.37223 0.41392 0.41865 0.43575 Eigenvalues --- 0.46333 0.52147 0.55319 0.68199 0.77487 Eigenvalues --- 0.81213 RFO step: Lambda=-4.61063596D-04 EMin=-2.89950581D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.16550835 RMS(Int)= 0.03742497 Iteration 2 RMS(Cart)= 0.05659151 RMS(Int)= 0.00886634 Iteration 3 RMS(Cart)= 0.00680778 RMS(Int)= 0.00550064 Iteration 4 RMS(Cart)= 0.00003793 RMS(Int)= 0.00550059 Iteration 5 RMS(Cart)= 0.00000025 RMS(Int)= 0.00550059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78443 0.00016 0.00000 -0.00252 -0.00311 2.78132 R2 2.54396 0.00055 0.00000 0.00313 0.00900 2.55296 R3 2.06418 -0.00001 0.00000 0.00425 0.00425 2.06843 R4 6.87855 -0.00011 0.00000 -0.34402 -0.33646 6.54208 R5 2.81165 -0.00030 0.00000 -0.00118 -0.00140 2.81025 R6 2.53887 -0.00049 0.00000 -0.00092 -0.00092 2.53795 R7 2.78428 0.00007 0.00000 -0.00147 -0.00143 2.78284 R8 2.53967 -0.00110 0.00000 -0.00281 -0.00281 2.53686 R9 2.54334 0.00120 0.00000 0.00434 0.00554 2.54888 R10 2.05923 0.00010 0.00000 0.00133 0.00133 2.06057 R11 9.56770 0.00013 0.00000 0.54416 0.53645 10.10415 R12 2.75678 -0.00017 0.00000 0.00243 0.00930 2.76608 R13 2.05739 0.00025 0.00000 0.00033 0.00033 2.05771 R14 2.05746 0.00020 0.00000 0.00019 0.00019 2.05765 R15 2.04048 -0.00005 0.00000 -0.00048 -0.00048 2.04000 R16 2.04040 -0.00009 0.00000 -0.00090 -0.00090 2.03951 R17 2.04276 -0.00007 0.00000 0.00005 0.00005 2.04280 R18 2.04014 -0.00002 0.00000 -0.00065 -0.00065 2.03949 R19 2.65522 0.00029 0.00000 0.00151 -0.00091 2.65431 R20 2.66028 -0.00105 0.00000 -0.00142 -0.00142 2.65887 A1 2.12865 0.00013 0.00000 0.00083 -0.00615 2.12249 A2 2.03204 -0.00004 0.00000 -0.00830 -0.02149 2.01055 A3 1.68169 -0.00003 0.00000 -0.03974 -0.04135 1.64034 A4 2.12241 -0.00009 0.00000 0.00733 0.02750 2.14991 A5 1.61100 0.00006 0.00000 0.27434 0.27839 1.88939 A6 1.40415 -0.00011 0.00000 -0.26286 -0.26638 1.13778 A7 2.04248 0.00004 0.00000 0.00359 0.00645 2.04894 A8 2.09763 0.00006 0.00000 -0.00206 -0.00353 2.09409 A9 2.14296 -0.00010 0.00000 -0.00143 -0.00285 2.14011 A10 2.04081 0.00006 0.00000 0.00285 0.00634 2.04715 A11 2.14236 -0.00012 0.00000 -0.00221 -0.00391 2.13844 A12 2.09996 0.00006 0.00000 -0.00068 -0.00248 2.09748 A13 2.12875 0.00008 0.00000 0.00163 -0.00134 2.12741 A14 2.03395 -0.00014 0.00000 -0.00122 0.00508 2.03903 A15 1.58834 -0.00005 0.00000 -0.21245 -0.20352 1.38482 A16 2.12047 0.00006 0.00000 -0.00043 -0.00377 2.11670 A17 1.04368 0.00009 0.00000 0.06629 0.06264 1.10632 A18 2.11456 0.00015 0.00000 0.18253 0.18091 2.29548 A19 2.10761 -0.00029 0.00000 -0.00244 -0.00382 2.10379 A20 2.12892 0.00023 0.00000 0.00329 0.00396 2.13288 A21 2.04665 0.00006 0.00000 -0.00083 -0.00014 2.04651 A22 2.10557 -0.00002 0.00000 0.00101 0.00509 2.11066 A23 2.12963 0.00002 0.00000 0.00105 -0.00099 2.12864 A24 2.04798 -0.00001 0.00000 -0.00207 -0.00410 2.04388 A25 2.15935 -0.00005 0.00000 -0.00080 -0.00080 2.15855 A26 2.15303 -0.00005 0.00000 -0.00080 -0.00080 2.15224 A27 1.97077 0.00010 0.00000 0.00160 0.00160 1.97237 A28 2.14990 -0.00004 0.00000 -0.00374 -0.00374 2.14616 A29 2.16077 -0.00003 0.00000 -0.00066 -0.00066 2.16011 A30 1.97252 0.00007 0.00000 0.00440 0.00439 1.97691 A31 1.88548 -0.00003 0.00000 -0.09355 -0.08938 1.79610 A32 1.09994 -0.00005 0.00000 -0.07701 -0.07974 1.02020 A33 2.41359 -0.00013 0.00000 -0.01332 -0.02630 2.38729 A34 1.39037 -0.00005 0.00000 0.02983 0.01336 1.40373 D1 0.12327 -0.00005 0.00000 -0.04843 -0.04960 0.07368 D2 -3.00263 -0.00003 0.00000 -0.05485 -0.05579 -3.05842 D3 -3.03232 -0.00011 0.00000 -0.05992 -0.05824 -3.09056 D4 0.12497 -0.00009 0.00000 -0.06634 -0.06443 0.06053 D5 1.81148 0.00003 0.00000 0.25359 0.25716 2.06864 D6 -1.31442 0.00005 0.00000 0.24718 0.25096 -1.06346 D7 -0.00874 0.00005 0.00000 0.01593 0.01492 0.00617 D8 3.13100 0.00004 0.00000 0.01108 0.01399 -3.13820 D9 -3.13562 0.00012 0.00000 0.02814 0.02468 -3.11094 D10 0.00412 0.00011 0.00000 0.02329 0.02374 0.02787 D11 -1.73582 0.00003 0.00000 -0.11205 -0.12189 -1.85771 D12 1.40392 0.00002 0.00000 -0.11690 -0.12282 1.28110 D13 -1.93748 -0.00006 0.00000 -0.05590 -0.05182 -1.98930 D14 1.97796 0.00008 0.00000 -0.08216 -0.08289 1.89507 D15 0.20084 0.00008 0.00000 -0.01651 -0.00525 0.19559 D16 -2.16690 0.00022 0.00000 -0.04277 -0.03632 -2.20322 D17 2.32445 -0.00001 0.00000 -0.04163 -0.05467 2.26978 D18 -0.04329 0.00012 0.00000 -0.06789 -0.08574 -0.12903 D19 -0.17395 0.00001 0.00000 0.05204 0.05475 -0.11920 D20 2.95589 -0.00001 0.00000 0.04811 0.05070 3.00659 D21 2.95151 0.00000 0.00000 0.05863 0.06112 3.01263 D22 -0.20183 -0.00003 0.00000 0.05470 0.05707 -0.14477 D23 -0.01434 -0.00004 0.00000 0.00215 0.00203 -0.01231 D24 3.12615 0.00001 0.00000 0.00754 0.00743 3.13358 D25 -3.13931 -0.00002 0.00000 -0.00470 -0.00458 3.13929 D26 0.00118 0.00003 0.00000 0.00070 0.00081 0.00199 D27 0.12243 0.00005 0.00000 -0.02674 -0.02989 0.09254 D28 -3.02535 -0.00009 0.00000 -0.03020 -0.03271 -3.05806 D29 -0.82704 0.00001 0.00000 0.05129 0.06156 -0.76548 D30 -3.00771 0.00007 0.00000 -0.02290 -0.02592 -3.03363 D31 0.12770 -0.00006 0.00000 -0.02636 -0.02875 0.09895 D32 2.32601 0.00003 0.00000 0.05513 0.06552 2.39153 D33 -0.00888 -0.00001 0.00000 0.00179 0.00182 -0.00706 D34 3.14097 0.00001 0.00000 0.00096 0.00099 -3.14122 D35 3.12057 -0.00004 0.00000 -0.00225 -0.00229 3.11828 D36 -0.01276 -0.00001 0.00000 -0.00308 -0.00311 -0.01588 D37 -0.00798 -0.00006 0.00000 -0.00660 -0.00548 -0.01345 D38 3.13031 0.00002 0.00000 0.00357 0.00201 3.13232 D39 3.14011 0.00008 0.00000 -0.00296 -0.00256 3.13755 D40 -0.00479 0.00016 0.00000 0.00721 0.00492 0.00014 D41 1.21661 -0.00012 0.00000 -0.25806 -0.24806 0.96854 D42 -1.92829 -0.00004 0.00000 -0.24789 -0.24058 -2.16887 D43 0.34650 -0.00010 0.00000 0.05324 0.06201 0.40850 D44 -1.87092 -0.00019 0.00000 -0.07322 -0.06058 -1.93150 D45 2.47915 -0.00025 0.00000 -0.02913 -0.03669 2.44245 D46 -0.05313 0.00003 0.00000 0.01312 0.01422 -0.03891 D47 3.09022 0.00004 0.00000 0.01774 0.01511 3.10533 D48 3.09161 -0.00004 0.00000 0.00341 0.00709 3.09870 D49 -0.04822 -0.00003 0.00000 0.00803 0.00798 -0.04024 D50 0.42638 0.00005 0.00000 -0.02500 -0.02530 0.40109 D51 1.63767 -0.00005 0.00000 -0.24058 -0.23614 1.40153 Item Value Threshold Converged? Maximum Force 0.001204 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.894169 0.001800 NO RMS Displacement 0.219008 0.001200 NO Predicted change in Energy=-5.117127D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.463977 -0.118858 -0.356806 2 6 0 -0.011218 -0.354496 -0.342827 3 6 0 0.854719 0.740582 0.169505 4 6 0 0.206357 2.026654 0.476498 5 6 0 -1.131152 2.185430 0.404818 6 6 0 -1.991395 1.073273 -0.002173 7 1 0 -2.070188 -0.965741 -0.693508 8 1 0 0.858785 2.847902 0.774615 9 1 0 -1.616602 3.131612 0.638852 10 1 0 -3.065323 1.252911 -0.007437 11 6 0 2.172792 0.584382 0.370620 12 1 0 2.701422 -0.338368 0.185008 13 6 0 0.484170 -1.519089 -0.792301 14 1 0 -0.140105 -2.319545 -1.163948 15 16 0 -1.726986 -0.441727 -3.793590 16 8 0 -2.097993 0.849767 -4.202616 17 8 0 -2.229153 -1.424873 -2.921275 18 1 0 1.537391 -1.753436 -0.816593 19 1 0 2.812924 1.369902 0.742091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471811 0.000000 3 C 2.528238 1.487120 0.000000 4 C 2.843876 2.527551 1.472616 0.000000 5 C 2.449609 2.874796 2.467112 1.348807 0.000000 6 C 1.350966 2.464888 2.870631 2.442986 1.463746 7 H 1.094565 2.176225 3.494483 3.937767 3.466697 8 H 3.934081 3.501562 2.192480 1.090405 2.129664 9 H 3.402967 3.961553 3.470553 2.137866 1.088896 10 H 2.137316 3.467536 3.957337 3.396582 2.186450 11 C 3.774888 2.482015 1.342447 2.440948 3.671591 12 H 4.206221 2.763564 2.138852 3.450166 4.594181 13 C 2.438356 1.343024 2.483645 3.776153 4.214953 14 H 2.692051 2.133604 3.483124 4.658385 4.872166 15 S 3.461922 3.854768 4.875364 5.297583 4.988347 16 O 4.016275 4.550039 5.276918 5.346887 4.893590 17 O 2.977864 3.565577 4.873642 5.421220 5.030188 18 H 3.448400 2.140018 2.767410 4.211036 4.911990 19 H 4.660028 3.482294 2.135056 2.701120 4.041606 6 7 8 9 10 6 C 0.000000 7 H 2.154468 0.000000 8 H 3.446192 5.027737 0.000000 9 H 2.188183 4.332347 2.495289 0.000000 10 H 1.088861 2.526540 4.307462 2.458862 0.000000 11 C 4.209329 4.640919 2.648273 4.573821 5.294120 12 H 4.904111 4.892203 3.727635 5.558063 5.985361 13 C 3.670568 2.615473 4.654694 5.300044 4.571531 14 H 4.035865 2.404021 5.608771 5.928343 4.759922 15 S 4.091452 3.162735 6.194867 5.694513 4.358658 16 O 4.207735 3.951036 6.124370 5.373859 4.324093 17 O 3.849470 2.280136 6.438290 5.814747 4.044770 18 H 4.594116 3.694624 4.915767 5.994138 5.556783 19 H 4.870668 5.600086 2.450347 4.768121 5.926995 11 12 13 14 15 11 C 0.000000 12 H 1.079522 0.000000 13 C 2.937417 2.695448 0.000000 14 H 4.017111 3.717394 1.081004 0.000000 15 S 5.796708 5.954051 3.880419 3.599917 0.000000 16 O 6.262949 6.610393 4.889713 4.807428 1.404602 17 O 5.852419 5.927905 3.450150 2.872761 1.407012 18 H 2.697889 2.088203 1.079251 1.804198 4.608606 19 H 1.079260 1.800267 4.015436 5.095624 6.668222 16 17 18 19 16 O 0.000000 17 O 2.614006 0.000000 18 H 5.608729 4.327181 0.000000 19 H 6.988403 6.830342 3.716413 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.331485 -0.308150 1.178849 2 6 0 -1.035843 0.772228 0.469700 3 6 0 -2.208314 0.393451 -0.362987 4 6 0 -2.477686 -1.043968 -0.535801 5 6 0 -1.765530 -1.985847 0.116102 6 6 0 -0.676038 -1.604258 1.016075 7 1 0 0.494175 0.016221 1.820053 8 1 0 -3.289241 -1.314769 -1.211839 9 1 0 -1.965880 -3.049687 -0.001368 10 1 0 -0.160964 -2.407794 1.540142 11 6 0 -3.015229 1.304180 -0.930107 12 1 0 -2.883005 2.370230 -0.823231 13 6 0 -0.605935 2.039729 0.580750 14 1 0 0.244260 2.321604 1.185965 15 16 0 2.663212 0.233301 -0.471463 16 8 0 2.823750 -0.941819 -1.223945 17 8 0 2.499505 0.567669 0.885401 18 1 0 -1.071034 2.876684 0.082781 19 1 0 -3.869375 1.043707 -1.536233 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5009956 0.5600127 0.4923375 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 322.2911275664 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993650 -0.100699 -0.003659 0.050068 Ang= -12.92 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) = -0.138958451175E-01 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000376722 0.006709255 0.001868866 2 6 0.001215709 0.000578955 0.000448711 3 6 -0.000517601 0.000327894 0.000434309 4 6 -0.003717454 0.000844828 -0.000243781 5 6 0.000331938 -0.004096697 -0.001116367 6 6 0.002702847 -0.003166990 -0.000606756 7 1 -0.002360626 0.001399731 0.001590364 8 1 0.000194636 -0.000730145 -0.000124937 9 1 0.000211900 -0.000433028 -0.000053930 10 1 0.000190354 -0.000160154 -0.000278470 11 6 0.001411219 0.000155634 0.000234565 12 1 0.000241535 -0.000078799 -0.000062472 13 6 0.000676813 -0.000542127 -0.000382958 14 1 -0.000181072 -0.000423930 -0.000138872 15 16 0.000279906 0.000404302 -0.001231110 16 8 -0.000119610 0.001606677 -0.001097268 17 8 -0.000449824 -0.002223658 0.000649657 18 1 0.000034805 -0.000239425 0.000006685 19 1 0.000231246 0.000067677 0.000103764 ------------------------------------------------------------------- Cartesian Forces: Max 0.006709255 RMS 0.001493896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006319059 RMS 0.001019948 Search for a local minimum. Step number 84 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 82 84 83 DE= 1.70D-04 DEPred=-5.12D-04 R=-3.32D-01 Trust test=-3.32D-01 RLast= 1.03D+00 DXMaxT set to 4.32D-01 ITU= -1 1 0 -1 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 0 ITU= 0 0 0 0 0 0 1 0 1 -1 -1 1 1 1 0 0 0 1 1 1 ITU= 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 -1 1 1 0 0 0 -1 0 1 0 -1 1 1 ITU= 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.45351. Iteration 1 RMS(Cart)= 0.09632683 RMS(Int)= 0.00589862 Iteration 2 RMS(Cart)= 0.00628600 RMS(Int)= 0.00140249 Iteration 3 RMS(Cart)= 0.00000766 RMS(Int)= 0.00140248 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00140248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78132 0.00188 0.00141 0.00000 0.00149 2.78281 R2 2.55296 -0.00632 -0.00408 0.00000 -0.00547 2.54748 R3 2.06843 -0.00026 -0.00193 0.00000 -0.00193 2.06650 R4 6.54208 0.00197 0.15259 0.00000 0.15063 6.69272 R5 2.81025 -0.00045 0.00063 0.00000 0.00069 2.81094 R6 2.53795 0.00141 0.00042 0.00000 0.00042 2.53836 R7 2.78284 -0.00047 0.00065 0.00000 0.00075 2.78359 R8 2.53686 0.00187 0.00128 0.00000 0.00128 2.53813 R9 2.54888 -0.00241 -0.00251 0.00000 -0.00288 2.54599 R10 2.06057 -0.00047 -0.00060 0.00000 -0.00060 2.05996 R11 10.10415 -0.00025 -0.24329 0.00000 -0.24124 9.86292 R12 2.76608 -0.00336 -0.00422 0.00000 -0.00592 2.76016 R13 2.05771 -0.00048 -0.00015 0.00000 -0.00015 2.05757 R14 2.05765 -0.00021 -0.00008 0.00000 -0.00008 2.05757 R15 2.04000 0.00020 0.00022 0.00000 0.00022 2.04022 R16 2.03951 0.00022 0.00041 0.00000 0.00041 2.03991 R17 2.04280 0.00047 -0.00002 0.00000 -0.00002 2.04278 R18 2.03949 0.00009 0.00030 0.00000 0.00030 2.03979 R19 2.65431 0.00142 0.00041 0.00000 0.00095 2.65526 R20 2.65887 0.00212 0.00064 0.00000 0.00064 2.65951 A1 2.12249 0.00095 0.00279 0.00000 0.00453 2.12702 A2 2.01055 0.00090 0.00975 0.00000 0.01313 2.02368 A3 1.64034 0.00007 0.01875 0.00000 0.01934 1.65967 A4 2.14991 -0.00184 -0.01247 0.00000 -0.01760 2.13231 A5 1.88939 -0.00002 -0.12625 0.00000 -0.12773 1.76166 A6 1.13778 0.00029 0.12081 0.00000 0.12204 1.25981 A7 2.04894 -0.00103 -0.00293 0.00000 -0.00372 2.04522 A8 2.09409 0.00043 0.00160 0.00000 0.00201 2.09610 A9 2.14011 0.00061 0.00129 0.00000 0.00168 2.14179 A10 2.04715 -0.00131 -0.00288 0.00000 -0.00366 2.04350 A11 2.13844 0.00111 0.00177 0.00000 0.00215 2.14060 A12 2.09748 0.00020 0.00112 0.00000 0.00153 2.09901 A13 2.12741 0.00039 0.00061 0.00000 0.00132 2.12873 A14 2.03903 -0.00128 -0.00231 0.00000 -0.00386 2.03518 A15 1.38482 0.00137 0.09230 0.00000 0.09037 1.47519 A16 2.11670 0.00089 0.00171 0.00000 0.00254 2.11925 A17 1.10632 -0.00080 -0.02841 0.00000 -0.02771 1.07860 A18 2.29548 -0.00024 -0.08205 0.00000 -0.08175 2.21373 A19 2.10379 0.00074 0.00173 0.00000 0.00202 2.10581 A20 2.13288 -0.00037 -0.00180 0.00000 -0.00194 2.13094 A21 2.04651 -0.00037 0.00006 0.00000 -0.00008 2.04643 A22 2.11066 0.00028 -0.00231 0.00000 -0.00324 2.10742 A23 2.12864 -0.00035 0.00045 0.00000 0.00092 2.12956 A24 2.04388 0.00007 0.00186 0.00000 0.00233 2.04621 A25 2.15855 0.00012 0.00036 0.00000 0.00036 2.15892 A26 2.15224 0.00008 0.00036 0.00000 0.00036 2.15260 A27 1.97237 -0.00020 -0.00072 0.00000 -0.00072 1.97165 A28 2.14616 0.00001 0.00170 0.00000 0.00170 2.14786 A29 2.16011 0.00020 0.00030 0.00000 0.00030 2.16041 A30 1.97691 -0.00022 -0.00199 0.00000 -0.00199 1.97492 A31 1.79610 -0.00008 0.04053 0.00000 0.03952 1.83562 A32 1.02020 0.00101 0.03616 0.00000 0.03704 1.05725 A33 2.38729 0.00022 0.01193 0.00000 0.01517 2.40246 A34 1.40373 -0.00042 -0.00606 0.00000 -0.00190 1.40183 D1 0.07368 0.00002 0.02249 0.00000 0.02285 0.09652 D2 -3.05842 -0.00011 0.02530 0.00000 0.02563 -3.03279 D3 -3.09056 0.00061 0.02641 0.00000 0.02604 -3.06452 D4 0.06053 0.00049 0.02922 0.00000 0.02882 0.08935 D5 2.06864 0.00038 -0.11662 0.00000 -0.11787 1.95077 D6 -1.06346 0.00026 -0.11381 0.00000 -0.11509 -1.17855 D7 0.00617 -0.00005 -0.00676 0.00000 -0.00659 -0.00042 D8 -3.13820 0.00021 -0.00634 0.00000 -0.00712 3.13786 D9 -3.11094 -0.00073 -0.01119 0.00000 -0.01041 -3.12135 D10 0.02787 -0.00047 -0.01077 0.00000 -0.01094 0.01693 D11 -1.85771 -0.00063 0.05528 0.00000 0.05793 -1.79978 D12 1.28110 -0.00036 0.05570 0.00000 0.05740 1.33851 D13 -1.98930 -0.00056 0.02350 0.00000 0.02257 -1.96673 D14 1.89507 -0.00056 0.03759 0.00000 0.03781 1.93288 D15 0.19559 0.00050 0.00238 0.00000 -0.00063 0.19495 D16 -2.20322 0.00051 0.01647 0.00000 0.01461 -2.18862 D17 2.26978 -0.00149 0.02480 0.00000 0.02830 2.29808 D18 -0.12903 -0.00148 0.03888 0.00000 0.04354 -0.08549 D19 -0.11920 0.00017 -0.02483 0.00000 -0.02556 -0.14476 D20 3.00659 0.00011 -0.02299 0.00000 -0.02366 2.98293 D21 3.01263 0.00030 -0.02772 0.00000 -0.02842 2.98421 D22 -0.14477 0.00023 -0.02588 0.00000 -0.02652 -0.17129 D23 -0.01231 0.00002 -0.00092 0.00000 -0.00091 -0.01321 D24 3.13358 0.00014 -0.00337 0.00000 -0.00336 3.13022 D25 3.13929 -0.00010 0.00208 0.00000 0.00206 3.14136 D26 0.00199 0.00002 -0.00037 0.00000 -0.00038 0.00161 D27 0.09254 -0.00007 0.01355 0.00000 0.01433 0.10687 D28 -3.05806 -0.00016 0.01484 0.00000 0.01547 -3.04259 D29 -0.76548 0.00002 -0.02792 0.00000 -0.03043 -0.79590 D30 -3.03363 -0.00002 0.01176 0.00000 0.01247 -3.02117 D31 0.09895 -0.00010 0.01304 0.00000 0.01361 0.11256 D32 2.39153 0.00007 -0.02972 0.00000 -0.03228 2.35925 D33 -0.00706 0.00011 -0.00083 0.00000 -0.00085 -0.00791 D34 -3.14122 0.00007 -0.00045 0.00000 -0.00048 3.14149 D35 3.11828 0.00003 0.00104 0.00000 0.00106 3.11934 D36 -0.01588 -0.00001 0.00141 0.00000 0.00144 -0.01444 D37 -0.01345 0.00000 0.00248 0.00000 0.00221 -0.01124 D38 3.13232 -0.00027 -0.00091 0.00000 -0.00058 3.13174 D39 3.13755 0.00010 0.00116 0.00000 0.00105 3.13860 D40 0.00014 -0.00017 -0.00223 0.00000 -0.00174 -0.00161 D41 0.96854 0.00088 0.11250 0.00000 0.11040 1.07895 D42 -2.16887 0.00060 0.10911 0.00000 0.10762 -2.06125 D43 0.40850 0.00123 -0.02812 0.00000 -0.03064 0.37786 D44 -1.93150 0.00132 0.02747 0.00000 0.02448 -1.90702 D45 2.44245 0.00067 0.01664 0.00000 0.01867 2.46112 D46 -0.03891 0.00000 -0.00645 0.00000 -0.00667 -0.04559 D47 3.10533 -0.00025 -0.00685 0.00000 -0.00617 3.09916 D48 3.09870 0.00026 -0.00322 0.00000 -0.00402 3.09468 D49 -0.04024 0.00001 -0.00362 0.00000 -0.00351 -0.04375 D50 0.40109 -0.00055 0.01147 0.00000 0.01160 0.41269 D51 1.40153 0.00080 0.10709 0.00000 0.10611 1.50764 Item Value Threshold Converged? Maximum Force 0.006319 0.000450 NO RMS Force 0.001020 0.000300 NO Maximum Displacement 0.407868 0.001800 NO RMS Displacement 0.099164 0.001200 NO Predicted change in Energy=-3.672227D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.446918 -0.188539 -0.293072 2 6 0 0.009788 -0.404300 -0.291299 3 6 0 0.863476 0.725251 0.164716 4 6 0 0.197459 2.018714 0.395238 5 6 0 -1.140956 2.154825 0.322528 6 6 0 -1.989012 1.011769 -0.005518 7 1 0 -2.058620 -1.054856 -0.559821 8 1 0 0.842406 2.863827 0.636304 9 1 0 -1.636076 3.107920 0.501381 10 1 0 -3.065546 1.174801 -0.009468 11 6 0 2.182792 0.595270 0.380325 12 1 0 2.722929 -0.330210 0.248590 13 6 0 0.517467 -1.577561 -0.703643 14 1 0 -0.097564 -2.402099 -1.035938 15 16 0 -1.768560 -0.243532 -3.819641 16 8 0 -2.133860 1.065602 -4.176075 17 8 0 -2.301414 -1.301808 -3.060193 18 1 0 1.574038 -1.795956 -0.736551 19 1 0 2.812639 1.407163 0.711068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472599 0.000000 3 C 2.526362 1.487488 0.000000 4 C 2.837201 2.525381 1.473012 0.000000 5 C 2.442116 2.872301 2.467050 1.347282 0.000000 6 C 1.348069 2.466196 2.871891 2.440327 1.460613 7 H 1.093545 2.184866 3.497482 3.930504 3.452926 8 H 3.927045 3.497764 2.190056 1.090085 2.129522 9 H 3.396112 3.958901 3.469613 2.135296 1.088817 10 H 2.135201 3.468525 3.958491 3.394581 2.185112 11 C 3.773939 2.484385 1.343122 2.442941 3.671901 12 H 4.207267 2.767328 2.139766 3.452093 4.594614 13 C 2.440647 1.343245 2.485299 3.774008 4.211187 14 H 2.696749 2.134763 3.485038 4.656060 4.868229 15 S 3.541633 3.954436 4.872500 5.171865 4.827377 16 O 4.137930 4.674112 5.286051 5.219231 4.733888 17 O 3.102658 3.716712 4.952327 5.404649 4.973708 18 H 3.450600 2.140522 2.770138 4.210418 4.909329 19 H 4.658153 3.484553 2.136057 2.704239 4.042384 6 7 8 9 10 6 C 0.000000 7 H 2.140803 0.000000 8 H 3.443687 5.020233 0.000000 9 H 2.185259 4.316642 2.494125 0.000000 10 H 1.088817 2.507621 4.306033 2.457905 0.000000 11 C 4.210261 4.647190 2.647359 4.572944 5.294606 12 H 4.905901 4.903249 3.726736 5.557479 5.986493 13 C 3.670755 2.632514 4.650480 5.295617 4.571144 14 H 4.036562 2.426415 5.604455 5.923739 4.759913 15 S 4.021432 3.371766 6.027293 5.470010 4.267465 16 O 4.173419 4.192767 5.937235 5.128104 4.270899 17 O 3.844642 2.524242 6.395326 5.707292 4.003051 18 H 4.594894 3.711693 4.912595 5.990434 5.556958 19 H 4.870901 5.604093 2.451382 4.767348 5.926738 11 12 13 14 15 11 C 0.000000 12 H 1.079637 0.000000 13 C 2.944400 2.706787 0.000000 14 H 4.023686 3.727991 1.080993 0.000000 15 S 5.827219 6.060651 4.088397 3.898800 0.000000 16 O 6.294083 6.716722 5.106234 5.102148 1.405105 17 O 5.961893 6.093937 3.684488 3.188292 1.407352 18 H 2.708497 2.106862 1.079408 1.803135 4.805041 19 H 1.079475 1.800111 4.022163 5.102136 6.651278 16 17 18 19 16 O 0.000000 17 O 2.622573 0.000000 18 H 5.810967 4.545615 0.000000 19 H 6.961945 6.907566 3.726889 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.387768 -0.144313 1.275740 2 6 0 -1.142673 0.819349 0.457191 3 6 0 -2.224026 0.275990 -0.407711 4 6 0 -2.324077 -1.189681 -0.515243 5 6 0 -1.559661 -2.013273 0.228082 6 6 0 -0.581770 -1.474120 1.169588 7 1 0 0.350953 0.283643 1.959103 8 1 0 -3.055742 -1.578423 -1.223645 9 1 0 -1.638246 -3.096907 0.156780 10 1 0 -0.022524 -2.188876 1.771160 11 6 0 -3.094618 1.063598 -1.060182 12 1 0 -3.084765 2.141772 -1.004857 13 6 0 -0.834895 2.126158 0.499982 14 1 0 -0.050479 2.527093 1.126471 15 16 0 2.647252 0.236514 -0.509417 16 8 0 2.852389 -0.995517 -1.153109 17 8 0 2.555902 0.718321 0.809733 18 1 0 -1.341448 2.881425 -0.081479 19 1 0 -3.883183 0.681365 -1.690523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4612764 0.5558043 0.4922341 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 321.1985763465 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997901 -0.058072 -0.002055 0.028569 Ang= -7.43 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998851 0.042741 0.001680 -0.021603 Ang= 5.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.141897783199E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000328867 0.002337904 0.000357461 2 6 0.000680587 0.000115162 0.000217214 3 6 0.000031615 -0.000011213 0.000186578 4 6 -0.001139088 0.000356054 -0.000242006 5 6 -0.000221856 -0.001531608 -0.000200423 6 6 0.001096824 -0.001000482 -0.000105170 7 1 -0.000804847 0.000610220 0.000301606 8 1 0.000139493 -0.000358771 0.000074229 9 1 0.000049302 -0.000071563 -0.000021374 10 1 -0.000033955 -0.000087092 -0.000087095 11 6 0.000313545 0.000113649 0.000048138 12 1 0.000084033 -0.000040989 -0.000023670 13 6 0.000190931 -0.000119231 -0.000184215 14 1 -0.000038415 -0.000164364 -0.000048148 15 16 0.000132724 -0.000166712 -0.000227967 16 8 -0.000165843 0.000553419 -0.000381082 17 8 -0.000078320 -0.000458675 0.000277865 18 1 0.000017162 -0.000106462 0.000014851 19 1 0.000074976 0.000030753 0.000043208 ------------------------------------------------------------------- Cartesian Forces: Max 0.002337904 RMS 0.000509768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002186360 RMS 0.000348692 Search for a local minimum. Step number 85 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 84 83 85 ITU= 0 -1 1 0 -1 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 ITU= 0 0 0 0 0 0 0 1 0 1 -1 -1 1 1 1 0 0 0 1 1 ITU= 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 -1 1 1 0 0 0 -1 0 1 0 -1 1 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00005 0.00002 0.00013 0.00058 0.00112 Eigenvalues --- 0.00162 0.00171 0.00766 0.01041 0.01607 Eigenvalues --- 0.01708 0.01908 0.01977 0.02169 0.02237 Eigenvalues --- 0.02403 0.02722 0.03167 0.04169 0.04429 Eigenvalues --- 0.07411 0.08542 0.12552 0.14898 0.15353 Eigenvalues --- 0.15981 0.16007 0.16048 0.16185 0.17765 Eigenvalues --- 0.22531 0.24438 0.25040 0.31149 0.33396 Eigenvalues --- 0.33739 0.34043 0.35395 0.36645 0.37139 Eigenvalues --- 0.37189 0.37222 0.41386 0.42364 0.43888 Eigenvalues --- 0.46582 0.53209 0.55371 0.69517 0.77510 Eigenvalues --- 0.90333 RFO step: Lambda=-2.64850533D-04 EMin=-4.61491700D-05 Quartic linear search produced a step of -0.00881. Maximum step size ( 0.432) exceeded in Quadratic search. -- Step size scaled by 0.466 Iteration 1 RMS(Cart)= 0.04570622 RMS(Int)= 0.01721783 Iteration 2 RMS(Cart)= 0.01759780 RMS(Int)= 0.00030572 Iteration 3 RMS(Cart)= 0.00011823 RMS(Int)= 0.00028139 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00028139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78281 0.00086 0.00001 -0.00235 -0.00217 2.78064 R2 2.54748 -0.00219 -0.00003 -0.00055 -0.00052 2.54696 R3 2.06650 -0.00011 -0.00002 0.00152 0.00150 2.06800 R4 6.69272 0.00028 0.00164 0.14913 0.15135 6.84407 R5 2.81094 -0.00025 0.00001 -0.00288 -0.00275 2.80820 R6 2.53836 0.00047 0.00000 0.00013 0.00013 2.53850 R7 2.78359 -0.00012 0.00001 -0.00264 -0.00271 2.78087 R8 2.53813 0.00047 0.00001 -0.00006 -0.00005 2.53808 R9 2.54599 -0.00055 -0.00002 0.00280 0.00287 2.54886 R10 2.05996 -0.00018 -0.00001 0.00031 0.00030 2.06026 R11 9.86292 0.00006 -0.00260 0.39128 0.38810 10.25101 R12 2.76016 -0.00130 -0.00003 0.00090 0.00101 2.76117 R13 2.05757 -0.00009 0.00000 0.00018 0.00018 2.05775 R14 2.05757 0.00002 0.00000 -0.00011 -0.00011 2.05745 R15 2.04022 0.00008 0.00000 -0.00025 -0.00025 2.03997 R16 2.03991 0.00008 0.00000 -0.00041 -0.00041 2.03951 R17 2.04278 0.00016 0.00000 -0.00037 -0.00037 2.04241 R18 2.03979 0.00004 0.00000 -0.00032 -0.00031 2.03947 R19 2.65526 0.00050 0.00000 0.00221 0.00246 2.65772 R20 2.65951 0.00052 0.00001 0.00091 0.00092 2.66043 A1 2.12702 0.00041 0.00001 -0.00081 -0.00139 2.12563 A2 2.02368 0.00029 0.00007 0.00502 0.00597 2.02965 A3 1.65967 0.00002 0.00019 0.05247 0.05262 1.71229 A4 2.13231 -0.00070 -0.00009 -0.00427 -0.00463 2.12768 A5 1.76166 0.00012 -0.00133 0.01144 0.00993 1.77159 A6 1.25981 -0.00011 0.00127 -0.06938 -0.06819 1.19163 A7 2.04522 -0.00040 -0.00002 0.00246 0.00279 2.04801 A8 2.09610 0.00016 0.00001 -0.00130 -0.00147 2.09463 A9 2.14179 0.00024 0.00001 -0.00111 -0.00128 2.14051 A10 2.04350 -0.00049 -0.00002 0.00141 0.00148 2.04498 A11 2.14060 0.00043 0.00002 -0.00092 -0.00095 2.13965 A12 2.09901 0.00006 0.00001 -0.00054 -0.00058 2.09843 A13 2.12873 0.00021 0.00000 -0.00212 -0.00254 2.12620 A14 2.03518 -0.00053 -0.00001 -0.00298 -0.00310 2.03208 A15 1.47519 0.00044 0.00100 -0.00509 -0.00434 1.47085 A16 2.11925 0.00032 0.00001 0.00511 0.00564 2.12489 A17 1.07860 -0.00019 -0.00031 -0.03101 -0.03118 1.04742 A18 2.21373 -0.00001 -0.00087 0.04105 0.04029 2.25402 A19 2.10581 0.00019 0.00002 0.00099 0.00128 2.10710 A20 2.13094 -0.00010 -0.00002 0.00102 0.00087 2.13181 A21 2.04643 -0.00008 0.00000 -0.00201 -0.00215 2.04428 A22 2.10742 0.00009 -0.00002 -0.00065 -0.00044 2.10698 A23 2.12956 -0.00016 0.00000 0.00163 0.00152 2.13108 A24 2.04621 0.00007 0.00002 -0.00098 -0.00108 2.04512 A25 2.15892 0.00004 0.00000 0.00003 0.00003 2.15895 A26 2.15260 0.00002 0.00000 0.00001 0.00001 2.15261 A27 1.97165 -0.00006 -0.00001 -0.00003 -0.00003 1.97161 A28 2.14786 0.00003 0.00002 -0.00118 -0.00116 2.14670 A29 2.16041 0.00008 0.00000 -0.00030 -0.00030 2.16011 A30 1.97492 -0.00011 -0.00002 0.00148 0.00146 1.97638 A31 1.83562 -0.00002 0.00044 -0.01164 -0.01030 1.82532 A32 1.05725 0.00008 0.00038 0.00540 0.00548 1.06273 A33 2.40246 -0.00009 0.00010 -0.00173 -0.00144 2.40102 A34 1.40183 -0.00023 -0.00010 -0.00859 -0.00887 1.39295 D1 0.09652 -0.00002 0.00024 -0.00859 -0.00840 0.08813 D2 -3.03279 -0.00004 0.00027 -0.01332 -0.01316 -3.04595 D3 -3.06452 0.00012 0.00028 -0.01191 -0.01162 -3.07614 D4 0.08935 0.00010 0.00031 -0.01665 -0.01638 0.07297 D5 1.95077 0.00025 -0.00123 0.04035 0.03948 1.99025 D6 -1.17855 0.00023 -0.00120 0.03562 0.03472 -1.14383 D7 -0.00042 0.00001 -0.00007 0.00139 0.00141 0.00098 D8 3.13786 0.00008 -0.00006 0.00155 0.00151 3.13937 D9 -3.12135 -0.00015 -0.00013 0.00482 0.00469 -3.11666 D10 0.01693 -0.00008 -0.00011 0.00498 0.00479 0.02172 D11 -1.79978 -0.00024 0.00056 -0.07050 -0.06997 -1.86975 D12 1.33851 -0.00016 0.00058 -0.07033 -0.06987 1.26864 D13 -1.96673 -0.00030 0.00026 -0.02681 -0.02764 -1.99438 D14 1.93288 -0.00018 0.00040 -0.02992 -0.03034 1.90254 D15 0.19495 0.00017 0.00005 -0.00961 -0.00956 0.18539 D16 -2.18862 0.00028 0.00019 -0.01272 -0.01226 -2.20087 D17 2.29808 -0.00061 0.00023 -0.01948 -0.01885 2.27923 D18 -0.08549 -0.00049 0.00037 -0.02259 -0.02154 -0.10703 D19 -0.14476 0.00007 -0.00026 0.01047 0.01020 -0.13456 D20 2.98293 0.00005 -0.00024 0.00671 0.00648 2.98940 D21 2.98421 0.00009 -0.00029 0.01534 0.01509 2.99930 D22 -0.17129 0.00007 -0.00027 0.01158 0.01137 -0.15992 D23 -0.01321 0.00000 -0.00001 0.00200 0.00201 -0.01120 D24 3.13022 0.00005 -0.00004 0.00232 0.00231 3.13253 D25 3.14136 -0.00002 0.00002 -0.00303 -0.00304 3.13832 D26 0.00161 0.00003 0.00000 -0.00271 -0.00274 -0.00113 D27 0.10687 0.00002 0.00014 -0.00624 -0.00612 0.10075 D28 -3.04259 -0.00008 0.00015 -0.00550 -0.00523 -3.04783 D29 -0.79590 0.00001 -0.00027 0.03811 0.03792 -0.75798 D30 -3.02117 0.00004 0.00012 -0.00256 -0.00249 -3.02365 D31 0.11256 -0.00007 0.00013 -0.00182 -0.00160 0.11096 D32 2.35925 0.00003 -0.00029 0.04179 0.04156 2.40081 D33 -0.00791 0.00004 -0.00001 0.00388 0.00385 -0.00406 D34 3.14149 0.00003 0.00000 0.00220 0.00218 -3.13952 D35 3.11934 0.00001 0.00001 0.00001 0.00004 3.11938 D36 -0.01444 0.00001 0.00001 -0.00167 -0.00164 -0.01608 D37 -0.01124 -0.00005 0.00003 -0.00111 -0.00102 -0.01226 D38 3.13174 -0.00010 -0.00001 -0.00261 -0.00245 3.12929 D39 3.13860 0.00006 0.00001 -0.00184 -0.00191 3.13669 D40 -0.00161 0.00001 -0.00003 -0.00335 -0.00334 -0.00495 D41 1.07895 0.00024 0.00121 -0.03727 -0.03672 1.04223 D42 -2.06125 0.00018 0.00117 -0.03877 -0.03815 -2.09941 D43 0.37786 0.00048 -0.00028 -0.01946 -0.01951 0.35836 D44 -1.90702 0.00046 0.00032 -0.03912 -0.03923 -1.94624 D45 2.46112 0.00016 0.00016 -0.01462 -0.01394 2.44718 D46 -0.04559 0.00001 -0.00007 0.00382 0.00365 -0.04193 D47 3.09916 -0.00005 -0.00008 0.00366 0.00355 3.10271 D48 3.09468 0.00007 -0.00003 0.00526 0.00502 3.09970 D49 -0.04375 0.00000 -0.00004 0.00510 0.00491 -0.03884 D50 0.41269 -0.00018 0.00012 -0.01960 -0.01978 0.39291 D51 1.50764 -0.00005 0.00115 -0.02374 -0.02242 1.48522 Item Value Threshold Converged? Maximum Force 0.002186 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.295046 0.001800 NO RMS Displacement 0.060258 0.001200 NO Predicted change in Energy=-1.215172D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.422943 -0.166060 -0.320171 2 6 0 0.031487 -0.387114 -0.289624 3 6 0 0.881829 0.731237 0.194638 4 6 0 0.219307 2.022539 0.437819 5 6 0 -1.118688 2.164340 0.343348 6 6 0 -1.965538 1.031290 -0.022705 7 1 0 -2.037009 -1.021182 -0.618945 8 1 0 0.867217 2.857615 0.705206 9 1 0 -1.615405 3.114597 0.533130 10 1 0 -3.040736 1.201042 -0.045662 11 6 0 2.197022 0.591369 0.428334 12 1 0 2.735099 -0.333972 0.288529 13 6 0 0.541473 -1.560816 -0.698076 14 1 0 -0.071699 -2.378942 -1.048527 15 16 0 -1.884063 -0.296243 -3.910062 16 8 0 -2.289992 1.003421 -4.262300 17 8 0 -2.365364 -1.356566 -3.118813 18 1 0 1.597150 -1.784845 -0.708940 19 1 0 2.825321 1.394574 0.781753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471450 0.000000 3 C 2.526291 1.486035 0.000000 4 C 2.839278 2.524060 1.471576 0.000000 5 C 2.442047 2.869403 2.465354 1.348801 0.000000 6 C 1.347792 2.463986 2.871371 2.442991 1.461147 7 H 1.094339 2.188418 3.500358 3.933441 3.452083 8 H 3.929228 3.495196 2.186864 1.090245 2.134336 9 H 3.395272 3.956154 3.468596 2.137251 1.088914 10 H 2.135785 3.467032 3.957901 3.396541 2.184843 11 C 3.773341 2.482425 1.343097 2.441248 3.670884 12 H 4.205713 2.765249 2.139648 3.450310 4.593064 13 C 2.438665 1.343315 2.483201 3.772861 4.209214 14 H 2.693178 2.134001 3.482511 4.654776 4.865687 15 S 3.621725 4.096969 5.055140 5.357704 4.973104 16 O 4.202361 4.806767 5.477119 5.424602 4.892002 17 O 3.184000 3.832629 5.087450 5.545134 5.092892 18 H 3.448560 2.140275 2.767454 4.208287 4.907051 19 H 4.658064 3.482495 2.135856 2.702580 4.042270 6 7 8 9 10 6 C 0.000000 7 H 2.138517 0.000000 8 H 3.448161 5.023243 0.000000 9 H 2.184425 4.313896 2.501811 0.000000 10 H 1.088757 2.504875 4.310468 2.455252 0.000000 11 C 4.209973 4.650176 2.642140 4.572992 5.294382 12 H 4.904773 4.905994 3.721401 5.556918 5.985668 13 C 3.668821 2.635533 4.647347 5.294098 4.570090 14 H 4.033438 2.427034 5.601666 5.921455 4.757857 15 S 4.108592 3.373481 6.230333 5.607848 4.302713 16 O 4.252084 4.175770 6.171071 5.282829 4.287507 17 O 3.930345 2.543548 6.544618 5.821549 4.054842 18 H 4.592852 3.714619 4.907651 5.988971 5.555668 19 H 4.871495 5.607146 2.445510 4.768683 5.927284 11 12 13 14 15 11 C 0.000000 12 H 1.079504 0.000000 13 C 2.939651 2.700098 0.000000 14 H 4.018826 3.721254 1.080798 0.000000 15 S 6.022025 6.242295 4.218912 3.976264 0.000000 16 O 6.504239 6.910152 5.224576 5.166192 1.406406 17 O 6.098530 6.218553 3.788322 3.254571 1.407839 18 H 2.701783 2.096402 1.079242 1.803699 4.958020 19 H 1.079260 1.799800 4.017485 5.097261 6.859321 16 17 18 19 16 O 0.000000 17 O 2.623506 0.000000 18 H 5.959083 4.657513 0.000000 19 H 7.194575 7.051695 3.720117 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.408708 -0.144407 1.224583 2 6 0 -1.193044 0.815327 0.431555 3 6 0 -2.298385 0.271637 -0.399662 4 6 0 -2.407522 -1.192582 -0.498082 5 6 0 -1.619284 -2.014676 0.224486 6 6 0 -0.607497 -1.474060 1.129458 7 1 0 0.359030 0.280316 1.878621 8 1 0 -3.164505 -1.577922 -1.181546 9 1 0 -1.703185 -3.098675 0.164157 10 1 0 -0.028755 -2.188762 1.712254 11 6 0 -3.186061 1.059671 -1.028107 12 1 0 -3.170677 2.137894 -0.977837 13 6 0 -0.892271 2.123942 0.471027 14 1 0 -0.091660 2.525895 1.075659 15 16 0 2.755741 0.237698 -0.495055 16 8 0 2.979845 -1.009323 -1.105539 17 8 0 2.620142 0.745945 0.810819 18 1 0 -1.421175 2.878200 -0.091216 19 1 0 -3.994198 0.677808 -1.633002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4895476 0.5257083 0.4648820 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 319.2989384407 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001634 0.001944 -0.000987 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.142494615058E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001387466 0.002428200 -0.000316602 2 6 0.000612278 -0.001188805 -0.000015081 3 6 0.000633995 -0.000252253 0.000500065 4 6 -0.003355475 0.000995723 -0.000472334 5 6 0.001219142 -0.001451680 0.000102724 6 6 0.001430182 -0.000070348 0.000217923 7 1 -0.000145335 0.000526660 0.000578103 8 1 -0.000509978 -0.000145094 0.000093433 9 1 0.000302881 -0.000069836 -0.000077921 10 1 -0.000034491 -0.000138104 -0.000133954 11 6 0.000712733 0.000176548 -0.000014209 12 1 0.000143886 -0.000120056 -0.000009651 13 6 0.000056886 -0.000328095 -0.000385965 14 1 0.000058083 -0.000304966 -0.000101429 15 16 -0.000380614 0.000626881 -0.000195029 16 8 0.000185194 -0.000690458 -0.000030647 17 8 0.000219675 0.000111063 0.000216236 18 1 0.000082532 -0.000204467 -0.000041615 19 1 0.000155892 0.000099087 0.000085955 ------------------------------------------------------------------- Cartesian Forces: Max 0.003355475 RMS 0.000748014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002486478 RMS 0.000492474 Search for a local minimum. Step number 86 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 84 85 86 DE= -5.97D-05 DEPred=-1.22D-04 R= 4.91D-01 Trust test= 4.91D-01 RLast= 4.58D-01 DXMaxT set to 4.32D-01 ITU= 0 0 -1 1 0 -1 0 0 0 0 0 1 0 0 0 0 0 0 0 1 ITU= 1 0 0 0 0 0 0 0 1 0 1 -1 -1 1 1 1 0 0 0 1 ITU= 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 0 0 0 -1 0 1 0 -1 ITU= 1 1 1 0 1 0 Eigenvalues --- -0.00110 0.00003 0.00012 0.00033 0.00097 Eigenvalues --- 0.00173 0.00443 0.00750 0.01058 0.01602 Eigenvalues --- 0.01704 0.01904 0.01976 0.02159 0.02201 Eigenvalues --- 0.02398 0.02717 0.03085 0.04165 0.04401 Eigenvalues --- 0.05084 0.08407 0.12468 0.14753 0.15346 Eigenvalues --- 0.15918 0.15996 0.16035 0.16145 0.17685 Eigenvalues --- 0.22291 0.24383 0.25033 0.30256 0.33417 Eigenvalues --- 0.33740 0.34367 0.35529 0.36602 0.37133 Eigenvalues --- 0.37173 0.37225 0.40338 0.42203 0.44404 Eigenvalues --- 0.46566 0.53149 0.58265 0.66690 0.77813 Eigenvalues --- 0.82329 Eigenvalue 2 is 2.60D-05 Eigenvector: D22 D20 D21 D19 R11 1 0.28365 0.26422 0.26345 0.24401 -0.23006 D32 D43 D30 D2 D29 1 -0.20407 0.19658 -0.19530 -0.19007 -0.18429 Use linear search instead of GDIIS. RFO step: Lambda=-1.16708131D-03 EMin=-1.10425801D-03 I= 1 Eig= -1.10D-03 Dot1= 1.50D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.50D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -4.52D-04. Quartic linear search produced a step of -0.01330. Iteration 1 RMS(Cart)= 0.11652822 RMS(Int)= 0.00429925 Iteration 2 RMS(Cart)= 0.00613784 RMS(Int)= 0.00209810 Iteration 3 RMS(Cart)= 0.00001085 RMS(Int)= 0.00209809 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00209809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78064 0.00124 0.00003 0.00782 0.00771 2.78835 R2 2.54696 -0.00147 0.00001 -0.01984 -0.01784 2.52912 R3 2.06800 -0.00049 -0.00002 -0.00299 -0.00301 2.06499 R4 6.84407 0.00009 -0.00201 0.24696 0.24755 7.09161 R5 2.80820 0.00074 0.00004 -0.00024 -0.00091 2.80729 R6 2.53850 0.00097 0.00000 0.00214 0.00214 2.54063 R7 2.78087 0.00124 0.00004 0.00507 0.00434 2.78521 R8 2.53808 0.00099 0.00000 0.00399 0.00399 2.54208 R9 2.54886 -0.00249 -0.00004 -0.00600 -0.00518 2.54368 R10 2.06026 -0.00039 0.00000 -0.00285 -0.00285 2.05741 R11 10.25101 -0.00010 -0.00516 -0.10143 -0.10937 10.14164 R12 2.76117 -0.00153 -0.00001 -0.01960 -0.01684 2.74433 R13 2.05775 -0.00021 0.00000 0.00064 0.00064 2.05839 R14 2.05745 0.00002 0.00000 0.00186 0.00186 2.05931 R15 2.03997 0.00018 0.00000 0.00184 0.00185 2.04181 R16 2.03951 0.00019 0.00001 0.00167 0.00168 2.04119 R17 2.04241 0.00023 0.00000 0.00186 0.00186 2.04427 R18 2.03947 0.00012 0.00000 0.00123 0.00123 2.04070 R19 2.65772 -0.00081 -0.00003 0.00326 0.00300 2.66073 R20 2.66043 -0.00004 -0.00001 0.00225 0.00224 2.66267 A1 2.12563 0.00054 0.00002 0.01864 0.01549 2.14112 A2 2.02965 -0.00021 -0.00008 0.03832 0.03528 2.06493 A3 1.71229 -0.00010 -0.00070 -0.00293 -0.00302 1.70927 A4 2.12768 -0.00033 0.00006 -0.05668 -0.05056 2.07712 A5 1.77159 0.00014 -0.00013 -0.14768 -0.14648 1.62511 A6 1.19163 -0.00004 0.00091 0.17303 0.17056 1.36219 A7 2.04801 -0.00109 -0.00004 -0.01414 -0.01244 2.03557 A8 2.09463 0.00033 0.00002 0.00772 0.00682 2.10145 A9 2.14051 0.00075 0.00002 0.00633 0.00547 2.14598 A10 2.04498 -0.00065 -0.00002 -0.00995 -0.00876 2.03622 A11 2.13965 0.00061 0.00001 0.00739 0.00679 2.14644 A12 2.09843 0.00004 0.00001 0.00268 0.00206 2.10049 A13 2.12620 0.00067 0.00003 0.00850 0.00705 2.13325 A14 2.03208 -0.00042 0.00004 -0.02333 -0.02289 2.00919 A15 1.47085 0.00052 0.00006 0.09880 0.10070 1.57156 A16 2.12489 -0.00024 -0.00008 0.01472 0.01559 2.14048 A17 1.04742 -0.00003 0.00041 -0.00639 -0.00558 1.04184 A18 2.25402 -0.00007 -0.00054 -0.09255 -0.09277 2.16125 A19 2.10710 0.00024 -0.00002 0.00118 0.00102 2.10811 A20 2.13181 -0.00035 -0.00001 -0.00314 -0.00308 2.12872 A21 2.04428 0.00011 0.00003 0.00196 0.00205 2.04634 A22 2.10698 0.00029 0.00001 -0.00818 -0.00697 2.10001 A23 2.13108 -0.00032 -0.00002 -0.00009 -0.00073 2.13034 A24 2.04512 0.00003 0.00001 0.00830 0.00768 2.05280 A25 2.15895 0.00005 0.00000 -0.00005 -0.00005 2.15890 A26 2.15261 0.00004 0.00000 0.00138 0.00138 2.15399 A27 1.97161 -0.00009 0.00000 -0.00132 -0.00132 1.97029 A28 2.14670 0.00019 0.00002 0.00249 0.00251 2.14921 A29 2.16011 0.00009 0.00000 0.00075 0.00075 2.16086 A30 1.97638 -0.00028 -0.00002 -0.00325 -0.00327 1.97310 A31 1.82532 0.00034 0.00014 0.13132 0.13360 1.95891 A32 1.06273 -0.00031 -0.00007 0.03634 0.03396 1.09669 A33 2.40102 -0.00022 0.00002 0.03029 0.01825 2.41927 A34 1.39295 -0.00032 0.00012 -0.07403 -0.07859 1.31437 D1 0.08813 -0.00003 0.00011 0.04032 0.04040 0.12852 D2 -3.04595 0.00001 0.00018 0.05263 0.05251 -2.99344 D3 -3.07614 0.00019 0.00015 0.05367 0.05505 -3.02109 D4 0.07297 0.00023 0.00022 0.06599 0.06716 0.14013 D5 1.99025 0.00028 -0.00053 -0.13683 -0.13580 1.85445 D6 -1.14383 0.00031 -0.00046 -0.12452 -0.12369 -1.26751 D7 0.00098 0.00002 -0.00002 -0.01972 -0.01993 -0.01894 D8 3.13937 0.00006 -0.00002 -0.00939 -0.00877 3.13060 D9 -3.11666 -0.00021 -0.00006 -0.03512 -0.03580 3.13072 D10 0.02172 -0.00018 -0.00006 -0.02479 -0.02464 -0.00292 D11 -1.86975 -0.00018 0.00093 0.08148 0.07957 -1.79018 D12 1.26864 -0.00014 0.00093 0.09181 0.09072 1.35936 D13 -1.99438 -0.00077 0.00037 0.04845 0.04856 -1.94582 D14 1.90254 -0.00039 0.00040 0.09127 0.08689 1.98943 D15 0.18539 -0.00017 0.00013 0.02073 0.02615 0.21154 D16 -2.20087 0.00020 0.00016 0.06355 0.06448 -2.13639 D17 2.27923 -0.00058 0.00025 0.01122 0.00939 2.28863 D18 -0.10703 -0.00021 0.00029 0.05404 0.04772 -0.05931 D19 -0.13456 0.00009 -0.00014 -0.03656 -0.03607 -0.17063 D20 2.98940 0.00015 -0.00009 -0.02850 -0.02802 2.96139 D21 2.99930 0.00005 -0.00020 -0.04922 -0.04852 2.95078 D22 -0.15992 0.00011 -0.00015 -0.04115 -0.04046 -0.20038 D23 -0.01120 -0.00003 -0.00003 -0.00773 -0.00767 -0.01887 D24 3.13253 0.00000 -0.00003 -0.00330 -0.00325 3.12929 D25 3.13832 0.00002 0.00004 0.00535 0.00531 -3.13955 D26 -0.00113 0.00005 0.00004 0.00978 0.00974 0.00861 D27 0.10075 0.00006 0.00008 0.01770 0.01723 0.11798 D28 -3.04783 -0.00002 0.00007 -0.00001 0.00009 -3.04774 D29 -0.75798 0.00007 -0.00050 -0.05752 -0.05627 -0.81425 D30 -3.02365 0.00000 0.00003 0.00979 0.00934 -3.01431 D31 0.11096 -0.00008 0.00002 -0.00793 -0.00780 0.10316 D32 2.40081 0.00001 -0.00055 -0.06543 -0.06416 2.33665 D33 -0.00406 -0.00002 -0.00005 -0.00019 -0.00025 -0.00431 D34 -3.13952 0.00000 -0.00003 -0.00162 -0.00165 -3.14117 D35 3.11938 0.00003 0.00000 0.00799 0.00799 3.12737 D36 -0.01608 0.00004 0.00002 0.00656 0.00659 -0.00949 D37 -0.01226 -0.00004 0.00001 0.00380 0.00423 -0.00803 D38 3.12929 -0.00004 0.00003 -0.00044 -0.00067 3.12863 D39 3.13669 0.00004 0.00003 0.02260 0.02282 -3.12368 D40 -0.00495 0.00004 0.00004 0.01837 0.01792 0.01298 D41 1.04223 0.00007 0.00049 0.14211 0.14431 1.18653 D42 -2.09941 0.00007 0.00051 0.13788 0.13941 -1.96000 D43 0.35836 0.00080 0.00026 0.02089 0.02621 0.38456 D44 -1.94624 0.00035 0.00052 0.09112 0.09478 -1.85146 D45 2.44718 0.00067 0.00019 0.04439 0.04513 2.49231 D46 -0.04193 -0.00003 -0.00005 -0.00351 -0.00366 -0.04559 D47 3.10271 -0.00006 -0.00005 -0.01333 -0.01432 3.08840 D48 3.09970 -0.00003 -0.00007 0.00052 0.00101 3.10071 D49 -0.03884 -0.00006 -0.00007 -0.00931 -0.00964 -0.04849 D50 0.39291 -0.00028 0.00026 0.00689 0.00624 0.39916 D51 1.48522 -0.00031 0.00030 0.19746 0.19880 1.68402 Item Value Threshold Converged? Maximum Force 0.002486 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.442030 0.001800 NO RMS Displacement 0.121234 0.001200 NO Predicted change in Energy=-5.141157D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.403606 -0.245603 -0.217139 2 6 0 0.057914 -0.448450 -0.219314 3 6 0 0.891691 0.711018 0.189730 4 6 0 0.199197 2.003312 0.340484 5 6 0 -1.139326 2.114984 0.252383 6 6 0 -1.966806 0.950409 -0.008445 7 1 0 -2.046996 -1.109457 -0.401266 8 1 0 0.846750 2.852851 0.550962 9 1 0 -1.647707 3.070321 0.376278 10 1 0 -3.047432 1.090659 -0.018977 11 6 0 2.212067 0.615499 0.428632 12 1 0 2.770840 -0.305698 0.347337 13 6 0 0.580696 -1.627166 -0.599921 14 1 0 -0.023527 -2.472783 -0.900091 15 16 0 -1.906674 -0.062331 -3.931469 16 8 0 -2.279909 1.227329 -4.355644 17 8 0 -2.478003 -1.160434 -3.258342 18 1 0 1.640508 -1.831807 -0.632944 19 1 0 2.824790 1.453629 0.726679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475531 0.000000 3 C 2.519733 1.485553 0.000000 4 C 2.817363 2.518823 1.473872 0.000000 5 C 2.421294 2.868288 2.469834 1.346060 0.000000 6 C 1.338354 2.469972 2.875341 2.433500 1.452236 7 H 1.092748 2.213748 3.507034 3.909591 3.412937 8 H 3.905700 3.480542 2.172546 1.088735 2.139649 9 H 3.377437 3.955455 3.471261 2.133271 1.089252 10 H 2.127681 3.471622 3.962875 3.391570 2.182600 11 C 3.772480 2.488413 1.345210 2.446516 3.675780 12 H 4.212866 2.775147 2.142371 3.456143 4.599796 13 C 2.447998 1.344446 2.487443 3.769652 4.205781 14 H 2.707651 2.137291 3.487395 4.650167 4.860125 15 S 3.752721 4.217676 5.041151 5.191451 4.778509 16 O 4.479358 5.038142 5.566511 5.366724 4.829365 17 O 3.352635 4.021627 5.171690 5.488919 4.984537 18 H 3.457682 2.142282 2.775514 4.211066 4.907998 19 H 4.653763 3.488325 2.139312 2.710173 4.046797 6 7 8 9 10 6 C 0.000000 7 H 2.098520 0.000000 8 H 3.442139 4.998038 0.000000 9 H 2.178042 4.270194 2.510005 0.000000 10 H 1.089740 2.446942 4.312169 2.456526 0.000000 11 C 4.214995 4.669457 2.623890 4.574576 5.299855 12 H 4.914232 4.941455 3.704054 5.560747 5.994688 13 C 3.671989 2.685564 4.633127 5.290098 4.570272 14 H 4.036039 2.490364 5.587962 5.915495 4.755889 15 S 4.052083 3.684902 6.014302 5.332660 4.235364 16 O 4.367247 4.599122 6.040951 5.117361 4.406183 17 O 3.908812 2.889853 6.455326 5.639073 3.985618 18 H 4.598199 3.764725 4.896703 5.988468 5.558286 19 H 4.873708 5.619250 2.429268 4.768617 5.930492 11 12 13 14 15 11 C 0.000000 12 H 1.080482 0.000000 13 C 2.957844 2.727692 0.000000 14 H 4.037434 3.749776 1.081784 0.000000 15 S 6.036056 6.344017 4.442402 4.306480 0.000000 16 O 6.591015 7.069530 5.516943 5.542827 1.407995 17 O 6.224506 6.425095 4.079299 3.648021 1.409024 18 H 2.728174 2.137197 1.079894 1.803117 5.156919 19 H 1.080149 1.800567 4.035731 5.116249 6.810524 16 17 18 19 16 O 0.000000 17 O 2.635285 0.000000 18 H 6.211801 4.930070 0.000000 19 H 7.206883 7.129750 3.747691 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.530672 0.028026 1.329562 2 6 0 -1.337731 0.854645 0.411659 3 6 0 -2.307671 0.135377 -0.453639 4 6 0 -2.213301 -1.335349 -0.472521 5 6 0 -1.391041 -2.012494 0.350425 6 6 0 -0.543710 -1.309886 1.297717 7 1 0 0.107252 0.534588 2.057948 8 1 0 -2.872894 -1.831702 -1.182390 9 1 0 -1.333366 -3.100178 0.341075 10 1 0 0.064182 -1.910531 1.973901 11 6 0 -3.243596 0.765867 -1.185839 12 1 0 -3.369313 1.838882 -1.202466 13 6 0 -1.165103 2.187184 0.366117 14 1 0 -0.458431 2.713766 0.993479 15 16 0 2.731975 0.243843 -0.512033 16 8 0 3.108216 -0.990229 -1.075911 17 8 0 2.668934 0.850359 0.758209 18 1 0 -1.716899 2.842433 -0.291409 19 1 0 -3.952375 0.249996 -1.816894 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4473670 0.5138128 0.4624006 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 317.7513512485 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998751 0.043272 0.005214 -0.024417 Ang= 5.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.136062521280E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001672951 -0.010765768 -0.001834061 2 6 -0.002073475 -0.002779124 -0.001138402 3 6 0.002132116 -0.000313228 0.000035358 4 6 0.002860030 -0.000921731 0.001323797 5 6 0.002025742 0.006143198 0.000941401 6 6 -0.004699798 0.007516198 0.001585106 7 1 0.003662469 -0.003395256 -0.001203767 8 1 -0.001414290 0.002036112 -0.000263602 9 1 0.000216895 0.000445456 0.000012756 10 1 -0.000138667 0.000354372 0.000050267 11 6 -0.002141329 -0.000255694 -0.000658681 12 1 -0.000431218 0.000285537 0.000185769 13 6 -0.001308250 0.001125167 0.000924233 14 1 0.000216102 0.000549020 0.000081517 15 16 -0.001025846 0.000364801 0.000247290 16 8 0.000300549 -0.002977569 0.001117387 17 8 0.000758506 0.002573840 -0.001152239 18 1 -0.000254365 0.000238842 -0.000119235 19 1 -0.000358122 -0.000224172 -0.000134895 ------------------------------------------------------------------- Cartesian Forces: Max 0.010765768 RMS 0.002433381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012012036 RMS 0.001677392 Search for a local minimum. Step number 87 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 84 85 87 86 ITU= 0 0 0 -1 1 0 -1 0 0 0 0 0 1 0 0 0 0 0 0 0 ITU= 1 1 0 0 0 0 0 0 0 1 0 1 -1 -1 1 1 1 0 0 0 ITU= 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 0 0 -1 0 1 0 ITU= -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.92481. Iteration 1 RMS(Cart)= 0.11056200 RMS(Int)= 0.00525278 Iteration 2 RMS(Cart)= 0.00713833 RMS(Int)= 0.00014554 Iteration 3 RMS(Cart)= 0.00001497 RMS(Int)= 0.00014490 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78835 -0.00308 -0.00713 0.00000 -0.00712 2.78123 R2 2.52912 0.01201 0.01649 0.00000 0.01635 2.54547 R3 2.06499 0.00073 0.00278 0.00000 0.00278 2.06777 R4 7.09161 -0.00052 -0.22893 0.00000 -0.22912 6.86249 R5 2.80729 0.00236 0.00084 0.00000 0.00088 2.80817 R6 2.54063 -0.00245 -0.00198 0.00000 -0.00198 2.53866 R7 2.78521 0.00213 -0.00401 0.00000 -0.00397 2.78124 R8 2.54208 -0.00297 -0.00369 0.00000 -0.00369 2.53838 R9 2.54368 0.00026 0.00479 0.00000 0.00474 2.54842 R10 2.05741 0.00070 0.00264 0.00000 0.00264 2.06005 R11 10.14164 0.00043 0.10115 0.00000 0.10134 10.24298 R12 2.74433 0.00462 0.01557 0.00000 0.01538 2.75971 R13 2.05839 0.00029 -0.00059 0.00000 -0.00059 2.05780 R14 2.05931 0.00018 -0.00172 0.00000 -0.00172 2.05759 R15 2.04181 -0.00048 -0.00171 0.00000 -0.00171 2.04011 R16 2.04119 -0.00041 -0.00155 0.00000 -0.00155 2.03963 R17 2.04427 -0.00057 -0.00172 0.00000 -0.00172 2.04255 R18 2.04070 -0.00029 -0.00114 0.00000 -0.00114 2.03956 R19 2.66073 -0.00260 -0.00278 0.00000 -0.00274 2.65798 R20 2.66267 -0.00286 -0.00207 0.00000 -0.00207 2.66060 A1 2.14112 -0.00181 -0.01432 0.00000 -0.01410 2.12702 A2 2.06493 -0.00179 -0.03263 0.00000 -0.03242 2.03250 A3 1.70927 -0.00010 0.00279 0.00000 0.00274 1.71201 A4 2.07712 0.00360 0.04676 0.00000 0.04634 2.12345 A5 1.62511 -0.00026 0.13547 0.00000 0.13541 1.76052 A6 1.36219 0.00056 -0.15774 0.00000 -0.15753 1.20466 A7 2.03557 0.00092 0.01151 0.00000 0.01139 2.04697 A8 2.10145 -0.00097 -0.00631 0.00000 -0.00625 2.09520 A9 2.14598 0.00005 -0.00506 0.00000 -0.00500 2.14098 A10 2.03622 0.00192 0.00810 0.00000 0.00801 2.04422 A11 2.14644 -0.00150 -0.00628 0.00000 -0.00624 2.14021 A12 2.10049 -0.00042 -0.00191 0.00000 -0.00186 2.09863 A13 2.13325 -0.00018 -0.00652 0.00000 -0.00641 2.12684 A14 2.00919 0.00246 0.02117 0.00000 0.02114 2.03033 A15 1.57156 -0.00171 -0.09313 0.00000 -0.09328 1.47828 A16 2.14048 -0.00227 -0.01442 0.00000 -0.01449 2.12598 A17 1.04184 0.00084 0.00516 0.00000 0.00515 1.04699 A18 2.16125 -0.00006 0.08579 0.00000 0.08578 2.24703 A19 2.10811 -0.00052 -0.00094 0.00000 -0.00093 2.10719 A20 2.12872 -0.00015 0.00285 0.00000 0.00284 2.13157 A21 2.04634 0.00067 -0.00190 0.00000 -0.00191 2.04443 A22 2.10001 -0.00033 0.00645 0.00000 0.00635 2.10636 A23 2.13034 0.00051 0.00068 0.00000 0.00073 2.13107 A24 2.05280 -0.00018 -0.00710 0.00000 -0.00705 2.04575 A25 2.15890 -0.00013 0.00005 0.00000 0.00005 2.15894 A26 2.15399 -0.00010 -0.00128 0.00000 -0.00128 2.15271 A27 1.97029 0.00022 0.00122 0.00000 0.00122 1.97151 A28 2.14921 -0.00008 -0.00232 0.00000 -0.00232 2.14689 A29 2.16086 -0.00010 -0.00070 0.00000 -0.00069 2.16016 A30 1.97310 0.00018 0.00303 0.00000 0.00303 1.97613 A31 1.95891 0.00036 -0.12355 0.00000 -0.12373 1.83518 A32 1.09669 -0.00056 -0.03141 0.00000 -0.03130 1.06539 A33 2.41927 0.00030 -0.01688 0.00000 -0.01606 2.40321 A34 1.31437 0.00084 0.07268 0.00000 0.07302 1.38739 D1 0.12852 -0.00016 -0.03736 0.00000 -0.03737 0.09115 D2 -2.99344 -0.00001 -0.04856 0.00000 -0.04855 -3.04199 D3 -3.02109 -0.00048 -0.05091 0.00000 -0.05100 -3.07209 D4 0.14013 -0.00034 -0.06211 0.00000 -0.06218 0.07795 D5 1.85445 -0.00097 0.12559 0.00000 0.12551 1.97996 D6 -1.26751 -0.00083 0.11439 0.00000 0.11433 -1.15319 D7 -0.01894 0.00020 0.01843 0.00000 0.01845 -0.00049 D8 3.13060 -0.00028 0.00811 0.00000 0.00807 3.13867 D9 3.13072 0.00055 0.03311 0.00000 0.03315 -3.11931 D10 -0.00292 0.00007 0.02279 0.00000 0.02277 0.01985 D11 -1.79018 0.00083 -0.07358 0.00000 -0.07339 -1.86357 D12 1.35936 0.00035 -0.08390 0.00000 -0.08377 1.27559 D13 -1.94582 0.00075 -0.04491 0.00000 -0.04490 -1.99071 D14 1.98943 0.00057 -0.08036 0.00000 -0.08003 1.90940 D15 0.21154 -0.00116 -0.02419 0.00000 -0.02455 0.18700 D16 -2.13639 -0.00135 -0.05963 0.00000 -0.05968 -2.19607 D17 2.28863 0.00254 -0.00869 0.00000 -0.00855 2.28007 D18 -0.05931 0.00236 -0.04413 0.00000 -0.04368 -0.10299 D19 -0.17063 -0.00027 0.03336 0.00000 0.03332 -0.13731 D20 2.96139 -0.00008 0.02591 0.00000 0.02587 2.98726 D21 2.95078 -0.00043 0.04487 0.00000 0.04482 2.99560 D22 -0.20038 -0.00024 0.03742 0.00000 0.03737 -0.16302 D23 -0.01887 0.00001 0.00710 0.00000 0.00709 -0.01178 D24 3.12929 -0.00023 0.00300 0.00000 0.00300 3.13228 D25 -3.13955 0.00016 -0.00491 0.00000 -0.00491 3.13873 D26 0.00861 -0.00008 -0.00900 0.00000 -0.00900 -0.00039 D27 0.11798 0.00003 -0.01593 0.00000 -0.01590 0.10208 D28 -3.04774 0.00040 -0.00008 0.00000 -0.00008 -3.04782 D29 -0.81425 0.00022 0.05204 0.00000 0.05192 -0.76233 D30 -3.01431 -0.00015 -0.00864 0.00000 -0.00860 -3.02291 D31 0.10316 0.00022 0.00721 0.00000 0.00721 0.11037 D32 2.33665 0.00004 0.05933 0.00000 0.05921 2.39586 D33 -0.00431 -0.00028 0.00023 0.00000 0.00023 -0.00408 D34 -3.14117 -0.00012 0.00153 0.00000 0.00153 -3.13964 D35 3.12737 -0.00007 -0.00739 0.00000 -0.00739 3.11998 D36 -0.00949 0.00009 -0.00610 0.00000 -0.00610 -0.01558 D37 -0.00803 0.00014 -0.00391 0.00000 -0.00395 -0.01198 D38 3.12863 0.00052 0.00062 0.00000 0.00064 3.12926 D39 -3.12368 -0.00032 -0.02111 0.00000 -0.02112 3.13839 D40 0.01298 0.00006 -0.01658 0.00000 -0.01654 -0.00356 D41 1.18653 -0.00144 -0.13346 0.00000 -0.13360 1.05294 D42 -1.96000 -0.00107 -0.12893 0.00000 -0.12901 -2.08901 D43 0.38456 -0.00170 -0.02424 0.00000 -0.02458 0.35998 D44 -1.85146 -0.00236 -0.08766 0.00000 -0.08788 -1.93934 D45 2.49231 0.00007 -0.04174 0.00000 -0.04178 2.45053 D46 -0.04559 -0.00019 0.00338 0.00000 0.00339 -0.04220 D47 3.08840 0.00027 0.01324 0.00000 0.01331 3.10170 D48 3.10071 -0.00055 -0.00094 0.00000 -0.00098 3.09973 D49 -0.04849 -0.00009 0.00892 0.00000 0.00893 -0.03955 D50 0.39916 0.00053 -0.00577 0.00000 -0.00571 0.39344 D51 1.68402 0.00010 -0.18385 0.00000 -0.18402 1.50000 Item Value Threshold Converged? Maximum Force 0.012012 0.000450 NO RMS Force 0.001677 0.000300 NO Maximum Displacement 0.408189 0.001800 NO RMS Displacement 0.112180 0.001200 NO Predicted change in Energy=-9.570331D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421494 -0.172162 -0.312268 2 6 0 0.033515 -0.391857 -0.284461 3 6 0 0.882709 0.729668 0.194400 4 6 0 0.217835 2.021208 0.430980 5 6 0 -1.120210 2.160722 0.337156 6 6 0 -1.965657 1.025156 -0.021171 7 1 0 -2.038245 -1.028089 -0.602649 8 1 0 0.865703 2.857487 0.694209 9 1 0 -1.617750 3.111497 0.522273 10 1 0 -3.041312 1.192597 -0.043164 11 6 0 2.198353 0.593124 0.428430 12 1 0 2.738014 -0.331998 0.292773 13 6 0 0.544410 -1.565846 -0.691228 14 1 0 -0.068187 -2.386033 -1.038076 15 16 0 -1.885720 -0.278335 -3.912382 16 8 0 -2.289352 1.020889 -4.269404 17 8 0 -2.374091 -1.342431 -3.130426 18 1 0 1.600439 -1.788355 -0.703947 19 1 0 2.825509 1.399042 0.777885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471764 0.000000 3 C 2.525739 1.486020 0.000000 4 C 2.837372 2.523631 1.471769 0.000000 5 C 2.440260 2.869346 2.465761 1.348566 0.000000 6 C 1.347004 2.464536 2.871754 2.442171 1.460373 7 H 1.094219 2.190485 3.500995 3.931475 3.448846 8 H 3.927217 3.494076 2.185798 1.090131 2.134671 9 H 3.393728 3.956133 3.468848 2.136922 1.088939 10 H 2.135133 3.467460 3.958368 3.396093 2.184615 11 C 3.773273 2.482928 1.343255 2.441697 3.671315 12 H 4.206320 2.766062 2.139853 3.450794 4.593638 13 C 2.439415 1.343400 2.483579 3.772659 4.209019 14 H 2.694339 2.134248 3.482928 4.654428 4.865284 15 S 3.631474 4.105869 5.054298 5.345806 4.959192 16 O 4.223207 4.824037 5.483824 5.420354 4.887383 17 O 3.196715 3.847034 5.094586 5.542179 5.086101 18 H 3.449285 2.140426 2.768140 4.208612 4.907242 19 H 4.657698 3.482978 2.136116 2.703220 4.042660 6 7 8 9 10 6 C 0.000000 7 H 2.135229 0.000000 8 H 3.447580 5.021201 0.000000 9 H 2.183847 4.310271 2.502324 0.000000 10 H 1.088831 2.500123 4.310492 2.455285 0.000000 11 C 4.210437 4.651905 2.640820 4.573145 5.294890 12 H 4.905604 4.909070 3.720149 5.557248 5.986472 13 C 3.669156 2.639533 4.646347 5.293870 4.570164 14 H 4.033695 2.432023 5.600666 5.921036 4.757722 15 S 4.104510 3.397017 6.214853 5.588286 4.297661 16 O 4.260550 4.207904 6.161568 5.270850 4.296049 17 O 3.929345 2.569291 6.539373 5.809624 4.050029 18 H 4.593372 3.718640 4.906987 5.989065 5.555948 19 H 4.871710 5.608293 2.444361 4.768689 5.927591 11 12 13 14 15 11 C 0.000000 12 H 1.079578 0.000000 13 C 2.941142 2.702321 0.000000 14 H 4.020351 3.723571 1.080872 0.000000 15 S 6.023434 6.250210 4.235452 4.000931 0.000000 16 O 6.510924 6.922296 5.246404 5.194436 1.406544 17 O 6.108934 6.234812 3.810151 3.283934 1.407928 18 H 2.703928 2.099644 1.079291 1.803655 4.972677 19 H 1.079327 1.799858 4.018989 5.098822 6.856230 16 17 18 19 16 O 0.000000 17 O 2.624830 0.000000 18 H 5.977859 4.677984 0.000000 19 H 7.195828 7.058782 3.722382 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.417314 -0.132342 1.233534 2 6 0 -1.203421 0.818659 0.431212 3 6 0 -2.299459 0.262278 -0.403891 4 6 0 -2.393749 -1.203470 -0.497671 5 6 0 -1.602745 -2.015803 0.232436 6 6 0 -0.602568 -1.463398 1.141933 7 1 0 0.341436 0.297881 1.894233 8 1 0 -3.143856 -1.596800 -1.183978 9 1 0 -1.676446 -3.100721 0.174902 10 1 0 -0.021333 -2.170438 1.731692 11 6 0 -3.191171 1.039677 -1.040158 12 1 0 -3.186094 2.118254 -0.993975 13 6 0 -0.911742 2.129567 0.465384 14 1 0 -0.117579 2.540435 1.072654 15 16 0 2.753932 0.238407 -0.496593 16 8 0 2.989007 -1.008106 -1.104304 17 8 0 2.624610 0.753176 0.807457 18 1 0 -1.442463 2.877272 -0.103949 19 1 0 -3.992501 0.648061 -1.647986 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4857023 0.5248111 0.4646975 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 319.1701381908 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002903 0.000368 -0.001747 Ang= 0.39 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998916 -0.040371 -0.004853 0.022672 Ang= -5.34 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) = -0.142548499182E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001195363 0.001324848 -0.000540079 2 6 0.000397546 -0.001287182 -0.000110669 3 6 0.000725637 -0.000257107 0.000461458 4 6 -0.002832088 0.000834277 -0.000331988 5 6 0.001286329 -0.000833424 0.000220671 6 6 0.000945406 0.000525481 0.000364368 7 1 0.000185507 0.000241407 0.000413034 8 1 -0.000570228 0.000019770 0.000075870 9 1 0.000297783 -0.000023869 -0.000065774 10 1 -0.000046848 -0.000103390 -0.000116593 11 6 0.000485937 0.000149719 -0.000067094 12 1 0.000100014 -0.000089191 0.000006703 13 6 -0.000056362 -0.000211686 -0.000282413 14 1 0.000074249 -0.000238719 -0.000084966 15 16 -0.000426161 0.000615536 -0.000141299 16 8 0.000201059 -0.000925732 0.000085296 17 8 0.000253564 0.000351590 0.000093223 18 1 0.000057682 -0.000169303 -0.000047524 19 1 0.000116337 0.000076973 0.000067776 ------------------------------------------------------------------- Cartesian Forces: Max 0.002832088 RMS 0.000615149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002249809 RMS 0.000402600 Search for a local minimum. Step number 88 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 84 85 87 86 88 ITU= 0 0 0 0 -1 1 0 -1 0 0 0 0 0 1 0 0 0 0 0 0 ITU= 0 1 1 0 0 0 0 0 0 0 1 0 1 -1 -1 1 1 1 0 0 ITU= 0 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 0 0 -1 0 1 ITU= 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00013 0.00024 0.00098 0.00171 Eigenvalues --- 0.00234 0.00587 0.00790 0.01078 0.01606 Eigenvalues --- 0.01708 0.01921 0.01977 0.02171 0.02252 Eigenvalues --- 0.02412 0.02740 0.03120 0.04168 0.04432 Eigenvalues --- 0.08120 0.08796 0.12521 0.15216 0.15366 Eigenvalues --- 0.15959 0.16008 0.16057 0.16274 0.17817 Eigenvalues --- 0.22497 0.24511 0.25095 0.31253 0.33434 Eigenvalues --- 0.33742 0.34452 0.35700 0.36645 0.37136 Eigenvalues --- 0.37178 0.37226 0.41881 0.42239 0.44565 Eigenvalues --- 0.47269 0.56756 0.60877 0.70744 0.77866 Eigenvalues --- 0.93339 RFO step: Lambda=-1.83378985D-04 EMin= 2.34649338D-05 Quartic linear search produced a step of -0.02839. Maximum step size ( 0.432) exceeded in Quadratic search. -- Step size scaled by 0.777 Iteration 1 RMS(Cart)= 0.04801305 RMS(Int)= 0.01805153 Iteration 2 RMS(Cart)= 0.01814202 RMS(Int)= 0.00024653 Iteration 3 RMS(Cart)= 0.00013393 RMS(Int)= 0.00020364 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00020364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78123 0.00089 -0.00002 0.00084 0.00099 2.78222 R2 2.54547 -0.00039 0.00004 0.00070 0.00060 2.54607 R3 2.06777 -0.00040 0.00001 0.00067 0.00068 2.06845 R4 6.86249 -0.00001 -0.00052 0.11316 0.11300 6.97549 R5 2.80817 0.00086 0.00000 0.00126 0.00151 2.80968 R6 2.53866 0.00070 0.00000 -0.00037 -0.00037 2.53829 R7 2.78124 0.00129 -0.00001 0.00067 0.00071 2.78195 R8 2.53838 0.00068 -0.00001 -0.00028 -0.00029 2.53809 R9 2.54842 -0.00225 0.00001 -0.00096 -0.00099 2.54743 R10 2.06005 -0.00031 0.00001 0.00002 0.00002 2.06007 R11 10.24298 -0.00003 0.00023 0.39718 0.39708 10.64006 R12 2.75971 -0.00101 0.00004 0.00000 -0.00016 2.75955 R13 2.05780 -0.00017 0.00000 -0.00009 -0.00009 2.05770 R14 2.05759 0.00003 0.00000 -0.00024 -0.00024 2.05735 R15 2.04011 0.00013 0.00000 -0.00013 -0.00013 2.03997 R16 2.03963 0.00015 0.00000 -0.00004 -0.00004 2.03959 R17 2.04255 0.00017 0.00000 0.00038 0.00037 2.04293 R18 2.03956 0.00009 0.00000 -0.00022 -0.00022 2.03934 R19 2.65798 -0.00100 -0.00001 -0.00123 -0.00097 2.65701 R20 2.66060 -0.00030 0.00000 -0.00059 -0.00059 2.66001 A1 2.12702 0.00035 -0.00004 -0.00118 -0.00148 2.12554 A2 2.03250 -0.00032 -0.00008 -0.00126 -0.00120 2.03130 A3 1.71201 -0.00009 0.00001 0.00620 0.00623 1.71824 A4 2.12345 -0.00003 0.00012 0.00237 0.00261 2.12607 A5 1.76052 0.00013 0.00031 0.02391 0.02423 1.78475 A6 1.20466 -0.00002 -0.00037 -0.03550 -0.03589 1.16877 A7 2.04697 -0.00092 0.00003 -0.00135 -0.00148 2.04549 A8 2.09520 0.00023 -0.00002 0.00105 0.00111 2.09632 A9 2.14098 0.00069 -0.00001 0.00026 0.00032 2.14130 A10 2.04422 -0.00044 0.00002 -0.00194 -0.00223 2.04200 A11 2.14021 0.00044 -0.00002 0.00051 0.00065 2.14085 A12 2.09863 0.00000 -0.00001 0.00141 0.00156 2.10019 A13 2.12684 0.00060 -0.00002 -0.00060 -0.00088 2.12596 A14 2.03033 -0.00019 0.00005 0.00131 0.00170 2.03203 A15 1.47828 0.00032 -0.00021 -0.00864 -0.00927 1.46901 A16 2.12598 -0.00041 -0.00003 -0.00074 -0.00085 2.12514 A17 1.04699 0.00008 0.00001 -0.00473 -0.00471 1.04228 A18 2.24703 -0.00007 0.00020 0.01871 0.01918 2.26621 A19 2.10719 0.00017 0.00000 0.00025 0.00043 2.10762 A20 2.13157 -0.00033 0.00001 -0.00151 -0.00159 2.12998 A21 2.04443 0.00016 0.00000 0.00125 0.00116 2.04559 A22 2.10636 0.00023 0.00002 -0.00008 -0.00001 2.10635 A23 2.13107 -0.00026 0.00000 -0.00127 -0.00130 2.12977 A24 2.04575 0.00002 -0.00002 0.00134 0.00129 2.04705 A25 2.15894 0.00003 0.00000 -0.00047 -0.00047 2.15847 A26 2.15271 0.00003 0.00000 -0.00011 -0.00011 2.15260 A27 1.97151 -0.00006 0.00000 0.00057 0.00058 1.97209 A28 2.14689 0.00017 -0.00001 -0.00052 -0.00053 2.14636 A29 2.16016 0.00008 0.00000 0.00030 0.00029 2.16046 A30 1.97613 -0.00025 0.00001 0.00023 0.00023 1.97636 A31 1.83518 0.00032 -0.00028 0.04630 0.04657 1.88175 A32 1.06539 -0.00034 -0.00008 -0.08701 -0.08743 0.97797 A33 2.40321 -0.00021 -0.00006 -0.00211 -0.00129 2.40192 A34 1.38739 -0.00021 0.00016 -0.05745 -0.05739 1.33000 D1 0.09115 -0.00004 -0.00009 0.03007 0.02991 0.12107 D2 -3.04199 0.00001 -0.00011 0.03520 0.03506 -3.00694 D3 -3.07209 0.00013 -0.00011 0.02672 0.02659 -3.04550 D4 0.07795 0.00018 -0.00014 0.03185 0.03173 0.10968 D5 1.97996 0.00018 0.00029 0.06340 0.06367 2.04363 D6 -1.15319 0.00023 0.00027 0.06853 0.06882 -1.08437 D7 -0.00049 0.00004 0.00004 -0.00275 -0.00266 -0.00315 D8 3.13867 0.00002 0.00002 -0.00636 -0.00631 3.13236 D9 -3.11931 -0.00014 0.00008 0.00082 0.00090 -3.11841 D10 0.01985 -0.00015 0.00005 -0.00279 -0.00275 0.01710 D11 -1.86357 -0.00009 -0.00018 -0.02688 -0.02714 -1.89072 D12 1.27559 -0.00010 -0.00020 -0.03049 -0.03080 1.24479 D13 -1.99071 -0.00064 -0.00010 -0.02597 -0.02589 -2.01660 D14 1.90940 -0.00030 -0.00019 -0.01606 -0.01603 1.89338 D15 0.18700 -0.00025 -0.00005 -0.01784 -0.01751 0.16949 D16 -2.19607 0.00008 -0.00014 -0.00793 -0.00765 -2.20372 D17 2.28007 -0.00033 -0.00002 -0.02326 -0.02330 2.25677 D18 -0.10299 0.00001 -0.00011 -0.01336 -0.01344 -0.11643 D19 -0.13731 0.00007 0.00008 -0.04349 -0.04336 -0.18067 D20 2.98726 0.00013 0.00006 -0.04475 -0.04460 2.94266 D21 2.99560 0.00002 0.00011 -0.04876 -0.04864 2.94696 D22 -0.16302 0.00008 0.00009 -0.05002 -0.04988 -0.21290 D23 -0.01178 -0.00003 0.00002 -0.00597 -0.00598 -0.01776 D24 3.13228 -0.00002 0.00001 -0.00703 -0.00705 3.12523 D25 3.13873 0.00003 -0.00001 -0.00055 -0.00053 3.13819 D26 -0.00039 0.00004 -0.00002 -0.00161 -0.00161 -0.00200 D27 0.10208 0.00006 -0.00004 0.03264 0.03256 0.13464 D28 -3.04782 0.00002 0.00000 0.02928 0.02933 -3.01850 D29 -0.76233 0.00007 0.00012 0.04637 0.04673 -0.71560 D30 -3.02291 0.00000 -0.00002 0.03387 0.03377 -2.98914 D31 0.11037 -0.00005 0.00002 0.03051 0.03055 0.14091 D32 2.39586 0.00000 0.00014 0.04760 0.04795 2.44381 D33 -0.00408 -0.00004 0.00000 -0.00470 -0.00471 -0.00878 D34 -3.13964 -0.00001 0.00000 -0.00305 -0.00306 3.14049 D35 3.11998 0.00002 -0.00002 -0.00602 -0.00603 3.11395 D36 -0.01558 0.00005 -0.00001 -0.00437 -0.00437 -0.01996 D37 -0.01198 -0.00003 -0.00001 -0.00548 -0.00548 -0.01746 D38 3.12926 0.00000 0.00000 -0.00525 -0.00513 3.12413 D39 3.13839 0.00002 -0.00005 -0.00195 -0.00210 3.13629 D40 -0.00356 0.00005 -0.00004 -0.00172 -0.00175 -0.00531 D41 1.05294 -0.00006 -0.00030 -0.02314 -0.02392 1.02902 D42 -2.08901 -0.00003 -0.00030 -0.02291 -0.02357 -2.11258 D43 0.35998 0.00060 -0.00005 -0.00433 -0.00477 0.35521 D44 -1.93934 0.00013 -0.00020 -0.01398 -0.01474 -1.95408 D45 2.45053 0.00060 -0.00010 -0.00352 -0.00388 2.44665 D46 -0.04220 -0.00004 0.00001 -0.01052 -0.01055 -0.05275 D47 3.10170 -0.00003 0.00003 -0.00708 -0.00706 3.09465 D48 3.09973 -0.00007 0.00000 -0.01074 -0.01088 3.08885 D49 -0.03955 -0.00006 0.00002 -0.00730 -0.00739 -0.04694 D50 0.39344 -0.00021 -0.00002 -0.00899 -0.00840 0.38505 D51 1.50000 -0.00033 -0.00042 -0.08889 -0.08919 1.41081 Item Value Threshold Converged? Maximum Force 0.002250 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.248693 0.001800 NO RMS Displacement 0.061732 0.001200 NO Predicted change in Energy=-1.078479D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412659 -0.152912 -0.315342 2 6 0 0.042821 -0.374085 -0.298146 3 6 0 0.891972 0.730584 0.220781 4 6 0 0.234336 2.027371 0.451141 5 6 0 -1.102077 2.173812 0.352257 6 6 0 -1.952263 1.043758 -0.011899 7 1 0 -2.030885 -1.006287 -0.611400 8 1 0 0.884819 2.860802 0.716993 9 1 0 -1.593959 3.127455 0.537452 10 1 0 -3.027396 1.213987 -0.031553 11 6 0 2.197262 0.573714 0.495605 12 1 0 2.727354 -0.358368 0.370866 13 6 0 0.554240 -1.529526 -0.753779 14 1 0 -0.058861 -2.336902 -1.129232 15 16 0 -1.948415 -0.352203 -3.962085 16 8 0 -2.393284 0.907305 -4.401007 17 8 0 -2.362999 -1.341896 -3.051038 18 1 0 1.610610 -1.748346 -0.782272 19 1 0 2.823851 1.368018 0.871590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472289 0.000000 3 C 2.525731 1.486821 0.000000 4 C 2.837908 2.522915 1.472144 0.000000 5 C 2.440449 2.868029 2.465040 1.348044 0.000000 6 C 1.347320 2.464260 2.870869 2.441949 1.460290 7 H 1.094579 2.190448 3.500334 3.932340 3.450267 8 H 3.927670 3.493417 2.187260 1.090143 2.133716 9 H 3.394250 3.954498 3.467726 2.135485 1.088890 10 H 2.134555 3.466883 3.957119 3.396098 2.185275 11 C 3.770564 2.483945 1.343101 2.442985 3.669673 12 H 4.201524 2.766685 2.139386 3.451570 4.590950 13 C 2.440489 1.343203 2.484336 3.769043 4.204927 14 H 2.695366 2.133938 3.483689 4.650852 4.861034 15 S 3.691271 4.170125 5.170743 5.468394 5.070560 16 O 4.333399 4.940651 5.673188 5.630477 5.085742 17 O 3.130633 3.781936 5.059131 5.510297 5.052974 18 H 3.450158 2.140312 2.769052 4.203745 4.901953 19 H 4.655111 3.483868 2.135892 2.705016 4.041277 6 7 8 9 10 6 C 0.000000 7 H 2.137351 0.000000 8 H 3.447023 5.021985 0.000000 9 H 2.184482 4.312608 2.499535 0.000000 10 H 1.088703 2.501774 4.310191 2.457615 0.000000 11 C 4.206788 4.647482 2.646184 4.571291 5.290075 12 H 4.900132 4.901580 3.725291 5.554499 5.979247 13 C 3.668070 2.641386 4.641921 5.288621 4.569090 14 H 4.032651 2.434660 5.595999 5.915536 4.756670 15 S 4.189592 3.414925 6.343846 5.699077 4.366489 16 O 4.413319 4.260785 6.384045 5.473240 4.425864 17 O 3.885411 2.484908 6.512223 5.783060 4.011390 18 H 4.591665 3.720260 4.900899 5.982004 5.554286 19 H 4.867953 5.604021 2.451969 4.767002 5.922540 11 12 13 14 15 11 C 0.000000 12 H 1.079507 0.000000 13 C 2.946880 2.712723 0.000000 14 H 4.025155 3.732008 1.081071 0.000000 15 S 6.157512 6.374741 4.235870 3.941383 0.000000 16 O 6.720209 7.112920 5.284725 5.165165 1.406030 17 O 6.086397 6.211961 3.717915 3.161081 1.407615 18 H 2.714607 2.123413 1.079172 1.803861 4.972633 19 H 1.079304 1.800124 4.023521 5.102916 7.007003 16 17 18 19 16 O 0.000000 17 O 2.623402 0.000000 18 H 6.014889 4.593699 0.000000 19 H 7.431758 7.045145 3.730809 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.439921 -0.173145 1.202814 2 6 0 -1.212377 0.803593 0.417365 3 6 0 -2.343433 0.281010 -0.393963 4 6 0 -2.449458 -1.181078 -0.529108 5 6 0 -1.661038 -2.018637 0.173823 6 6 0 -0.647970 -1.499381 1.088433 7 1 0 0.328801 0.235237 1.866436 8 1 0 -3.207443 -1.550769 -1.219904 9 1 0 -1.747090 -3.100780 0.088726 10 1 0 -0.073307 -2.225451 1.661023 11 6 0 -3.253432 1.083224 -0.970396 12 1 0 -3.241833 2.159336 -0.885637 13 6 0 -0.875695 2.103720 0.439943 14 1 0 -0.056270 2.489202 1.030417 15 16 0 2.826793 0.254190 -0.461952 16 8 0 3.147876 -0.958444 -1.097046 17 8 0 2.544234 0.701908 0.842305 18 1 0 -1.390605 2.866830 -0.123212 19 1 0 -4.077883 0.715803 -1.562156 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5196174 0.5084540 0.4503383 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 318.5210459794 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 -0.012413 0.004061 0.001014 Ang= -1.50 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) = -0.143757301075E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000845121 0.001618691 -0.000133887 2 6 0.000469186 -0.000850336 0.000061473 3 6 0.000430188 -0.000303700 0.000103935 4 6 -0.002041082 0.000637553 -0.000186887 5 6 0.000720412 -0.000671181 0.000140024 6 6 0.000902608 -0.000063853 -0.000015028 7 1 0.000097089 0.000408630 0.000258686 8 1 -0.000439117 -0.000165733 0.000095105 9 1 0.000124749 -0.000054194 -0.000109190 10 1 -0.000022908 -0.000044769 0.000054955 11 6 0.000303648 0.000060821 -0.000057551 12 1 0.000115921 -0.000064081 -0.000024351 13 6 0.000018784 -0.000183171 -0.000213690 14 1 0.000032758 -0.000161812 -0.000104044 15 16 -0.000291373 0.000499024 -0.000065542 16 8 0.000152852 -0.000435596 -0.000076113 17 8 0.000119717 -0.000129014 0.000177941 18 1 0.000052325 -0.000137304 -0.000007901 19 1 0.000099364 0.000040027 0.000102066 ------------------------------------------------------------------- Cartesian Forces: Max 0.002041082 RMS 0.000466601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001525694 RMS 0.000310291 Search for a local minimum. Step number 89 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 86 88 89 DE= -1.21D-04 DEPred=-1.08D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.79D-01 DXNew= 7.2603D-01 1.4373D+00 Trust test= 1.12D+00 RLast= 4.79D-01 DXMaxT set to 7.26D-01 ITU= 1 0 0 0 0 -1 1 0 -1 0 0 0 0 0 1 0 0 0 0 0 ITU= 0 0 1 1 0 0 0 0 0 0 0 1 0 1 -1 -1 1 1 1 0 ITU= 0 0 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 0 0 -1 0 ITU= 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00005 0.00006 0.00027 0.00113 0.00179 Eigenvalues --- 0.00341 0.00556 0.00758 0.01129 0.01615 Eigenvalues --- 0.01723 0.01925 0.01982 0.02167 0.02205 Eigenvalues --- 0.02410 0.02706 0.03057 0.04166 0.04432 Eigenvalues --- 0.08023 0.08725 0.12499 0.14083 0.15370 Eigenvalues --- 0.15891 0.15997 0.16050 0.16112 0.17831 Eigenvalues --- 0.22499 0.24475 0.25095 0.29015 0.33402 Eigenvalues --- 0.33713 0.34025 0.35176 0.36599 0.37137 Eigenvalues --- 0.37178 0.37224 0.41494 0.42344 0.44303 Eigenvalues --- 0.45899 0.55953 0.59153 0.70738 0.77585 Eigenvalues --- 0.88212 Eigenvalue 1 is 5.49D-05 Eigenvector: D43 D22 D16 D18 D20 1 -0.24498 -0.24054 -0.23593 -0.23585 -0.22897 D44 D21 D14 D15 D17 1 -0.22442 -0.21700 -0.21191 -0.20645 -0.20637 Eigenvalue 2 is 6.36D-05 Eigenvector: R11 R4 D6 D5 A34 1 -0.88222 -0.21837 -0.13630 -0.13026 0.12155 A32 A6 A31 D51 D42 1 0.10634 0.09676 -0.08752 0.08275 0.07956 En-DIIS/RFO-DIIS IScMMF= 0 using points: 89 88 RFO step: Lambda=-2.59537436D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.48653 -1.48653 Maximum step size ( 0.726) exceeded in Quadratic search. -- Step size scaled by 0.298 Iteration 1 RMS(Cart)= 0.04891914 RMS(Int)= 0.04347918 Iteration 2 RMS(Cart)= 0.02400551 RMS(Int)= 0.01973674 Iteration 3 RMS(Cart)= 0.01978637 RMS(Int)= 0.00100735 Iteration 4 RMS(Cart)= 0.00015234 RMS(Int)= 0.00099550 Iteration 5 RMS(Cart)= 0.00000024 RMS(Int)= 0.00099550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78222 0.00069 0.00044 0.00072 0.00171 2.78394 R2 2.54607 -0.00086 0.00026 -0.00162 -0.00161 2.54446 R3 2.06845 -0.00044 0.00030 0.00047 0.00077 2.06922 R4 6.97549 0.00000 0.05003 0.08692 0.13906 7.11455 R5 2.80968 0.00027 0.00067 0.00072 0.00241 2.81209 R6 2.53829 0.00056 -0.00016 0.00086 0.00070 2.53898 R7 2.78195 0.00094 0.00031 0.00226 0.00287 2.78482 R8 2.53809 0.00050 -0.00013 0.00094 0.00081 2.53890 R9 2.54743 -0.00153 -0.00044 -0.00290 -0.00352 2.54392 R10 2.06007 -0.00037 0.00001 -0.00057 -0.00056 2.05951 R11 10.64006 -0.00003 0.17580 0.50269 0.67659 11.31665 R12 2.75955 -0.00101 -0.00007 -0.00406 -0.00459 2.75496 R13 2.05770 -0.00012 -0.00004 -0.00032 -0.00037 2.05734 R14 2.05735 0.00001 -0.00011 -0.00028 -0.00038 2.05697 R15 2.03997 0.00012 -0.00006 0.00015 0.00009 2.04006 R16 2.03959 0.00012 -0.00002 -0.00001 -0.00003 2.03956 R17 2.04293 0.00014 0.00017 0.00040 0.00057 2.04350 R18 2.03934 0.00008 -0.00010 -0.00007 -0.00017 2.03917 R19 2.65701 -0.00047 -0.00043 -0.00050 0.00038 2.65739 R20 2.66001 0.00017 -0.00026 0.00167 0.00141 2.66141 A1 2.12554 0.00043 -0.00066 0.00392 0.00213 2.12767 A2 2.03130 -0.00025 -0.00053 -0.00156 -0.00191 2.02939 A3 1.71824 -0.00009 0.00276 0.00828 0.01025 1.72849 A4 2.12607 -0.00018 0.00116 -0.00221 -0.00011 2.12596 A5 1.78475 0.00014 0.01073 0.04606 0.05710 1.84185 A6 1.16877 -0.00012 -0.01589 -0.05543 -0.07118 1.09759 A7 2.04549 -0.00075 -0.00066 0.00019 -0.00029 2.04520 A8 2.09632 0.00022 0.00049 -0.00233 -0.00194 2.09437 A9 2.14130 0.00052 0.00014 0.00214 0.00219 2.14349 A10 2.04200 -0.00037 -0.00099 0.00084 -0.00050 2.04150 A11 2.14085 0.00028 0.00029 0.00132 0.00178 2.14263 A12 2.10019 0.00009 0.00069 -0.00202 -0.00118 2.09901 A13 2.12596 0.00046 -0.00039 0.00396 0.00265 2.12861 A14 2.03203 -0.00024 0.00075 0.00146 0.00388 2.03591 A15 1.46901 0.00026 -0.00410 -0.05388 -0.05885 1.41016 A16 2.12514 -0.00022 -0.00037 -0.00538 -0.00650 2.11863 A17 1.04228 0.00003 -0.00209 0.02336 0.02060 1.06287 A18 2.26621 0.00000 0.00849 0.04046 0.05054 2.31675 A19 2.10762 0.00002 0.00019 -0.00012 0.00078 2.10840 A20 2.12998 -0.00008 -0.00070 -0.00041 -0.00147 2.12851 A21 2.04559 0.00006 0.00051 0.00053 0.00069 2.04628 A22 2.10635 0.00020 0.00000 -0.00001 0.00056 2.10691 A23 2.12977 -0.00013 -0.00057 -0.00027 -0.00114 2.12863 A24 2.04705 -0.00007 0.00057 0.00032 0.00059 2.04764 A25 2.15847 0.00005 -0.00021 0.00022 0.00001 2.15849 A26 2.15260 0.00003 -0.00005 0.00066 0.00061 2.15321 A27 1.97209 -0.00008 0.00026 -0.00087 -0.00062 1.97147 A28 2.14636 0.00010 -0.00023 -0.00018 -0.00041 2.14595 A29 2.16046 0.00007 0.00013 0.00070 0.00083 2.16129 A30 1.97636 -0.00017 0.00010 -0.00052 -0.00042 1.97594 A31 1.88175 0.00023 0.02062 0.08537 0.10751 1.98926 A32 0.97797 -0.00011 -0.03871 -0.05473 -0.09491 0.88305 A33 2.40192 -0.00004 -0.00057 0.01412 0.01838 2.42029 A34 1.33000 -0.00022 -0.02541 -0.08687 -0.11313 1.21687 D1 0.12107 -0.00002 0.01324 -0.03631 -0.02363 0.09744 D2 -3.00694 0.00000 0.01552 -0.03606 -0.02073 -3.02767 D3 -3.04550 0.00008 0.01177 -0.02978 -0.01831 -3.06382 D4 0.10968 0.00011 0.01405 -0.02953 -0.01542 0.09426 D5 2.04363 0.00025 0.02819 0.02815 0.05625 2.09988 D6 -1.08437 0.00027 0.03047 0.02839 0.05914 -1.02523 D7 -0.00315 0.00001 -0.00118 -0.00238 -0.00337 -0.00652 D8 3.13236 0.00007 -0.00280 0.00300 0.00040 3.13276 D9 -3.11841 -0.00010 0.00040 -0.00928 -0.00895 -3.12736 D10 0.01710 -0.00004 -0.00122 -0.00390 -0.00518 0.01192 D11 -1.89072 -0.00016 -0.01202 -0.04776 -0.06025 -1.95097 D12 1.24479 -0.00010 -0.01364 -0.04238 -0.05647 1.18832 D13 -2.01660 -0.00051 -0.01146 -0.00957 -0.02079 -2.03740 D14 1.89338 -0.00034 -0.00710 0.01461 0.00862 1.90200 D15 0.16949 -0.00003 -0.00775 0.01317 0.00697 0.17646 D16 -2.20372 0.00013 -0.00339 0.03736 0.03638 -2.16734 D17 2.25677 -0.00028 -0.01032 -0.00654 -0.01761 2.23916 D18 -0.11643 -0.00012 -0.00595 0.01765 0.01180 -0.10464 D19 -0.18067 0.00011 -0.01920 0.05899 0.04030 -0.14037 D20 2.94266 0.00012 -0.01975 0.06790 0.04898 2.99164 D21 2.94696 0.00008 -0.02154 0.05870 0.03728 2.98424 D22 -0.21290 0.00009 -0.02209 0.06761 0.04597 -0.16693 D23 -0.01776 0.00001 -0.00265 0.00482 0.00197 -0.01579 D24 3.12523 0.00002 -0.00312 0.00728 0.00396 3.12919 D25 3.13819 0.00005 -0.00024 0.00509 0.00506 -3.13993 D26 -0.00200 0.00006 -0.00071 0.00756 0.00704 0.00504 D27 0.13464 0.00000 0.01441 -0.04615 -0.03216 0.10248 D28 -3.01850 -0.00003 0.01298 -0.04218 -0.02898 -3.04748 D29 -0.71560 0.00004 0.02069 -0.02590 -0.00246 -0.71806 D30 -2.98914 0.00000 0.01495 -0.05488 -0.04065 -3.02979 D31 0.14091 -0.00004 0.01352 -0.05091 -0.03747 0.10344 D32 2.44381 0.00004 0.02123 -0.03463 -0.01095 2.43286 D33 -0.00878 0.00003 -0.00208 0.00254 0.00029 -0.00849 D34 3.14049 0.00005 -0.00135 0.00155 0.00004 3.14053 D35 3.11395 0.00003 -0.00267 0.01177 0.00926 3.12322 D36 -0.01996 0.00005 -0.00194 0.01079 0.00901 -0.01095 D37 -0.01746 0.00001 -0.00243 0.00792 0.00550 -0.01196 D38 3.12413 0.00002 -0.00227 0.00610 0.00437 3.12850 D39 3.13629 0.00005 -0.00093 0.00369 0.00210 3.13839 D40 -0.00531 0.00006 -0.00077 0.00187 0.00097 -0.00434 D41 1.02902 -0.00003 -0.01059 -0.05593 -0.06826 0.96076 D42 -2.11258 -0.00003 -0.01043 -0.05775 -0.06939 -2.18197 D43 0.35521 0.00053 -0.00211 0.06730 0.06447 0.41968 D44 -1.95408 0.00015 -0.00653 0.03009 0.02209 -1.93200 D45 2.44665 0.00043 -0.00172 0.03520 0.03191 2.47856 D46 -0.05275 -0.00003 -0.00467 0.01783 0.01326 -0.03949 D47 3.09465 -0.00009 -0.00312 0.01269 0.00966 3.10430 D48 3.08885 -0.00004 -0.00482 0.01956 0.01433 3.10318 D49 -0.04694 -0.00010 -0.00327 0.01443 0.01074 -0.03621 D50 0.38505 -0.00021 -0.00372 -0.01917 -0.01918 0.36586 D51 1.41081 -0.00012 -0.03949 -0.01318 -0.05213 1.35868 Item Value Threshold Converged? Maximum Force 0.001526 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.483915 0.001800 NO RMS Displacement 0.080787 0.001200 NO Predicted change in Energy=-1.815926D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410225 -0.111465 -0.332832 2 6 0 0.042842 -0.351812 -0.299148 3 6 0 0.899259 0.735746 0.246927 4 6 0 0.242088 2.022806 0.535510 5 6 0 -1.090383 2.182199 0.429090 6 6 0 -1.942798 1.078170 0.004974 7 1 0 -2.032395 -0.948520 -0.666357 8 1 0 0.888584 2.842357 0.848794 9 1 0 -1.577107 3.129743 0.653859 10 1 0 -3.015650 1.259211 -0.027334 11 6 0 2.211662 0.576830 0.486528 12 1 0 2.744692 -0.345480 0.311426 13 6 0 0.543662 -1.507188 -0.767625 14 1 0 -0.076402 -2.298357 -1.166295 15 16 0 -1.980672 -0.455556 -4.038280 16 8 0 -2.441601 0.720079 -4.657083 17 8 0 -2.359590 -1.318180 -2.991487 18 1 0 1.596507 -1.743191 -0.783131 19 1 0 2.841996 1.358890 0.881398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473196 0.000000 3 C 2.527371 1.488096 0.000000 4 C 2.835361 2.524909 1.473662 0.000000 5 C 2.437975 2.869799 2.466594 1.346184 0.000000 6 C 1.346469 2.465787 2.872817 2.438756 1.457863 7 H 1.094986 2.190322 3.502203 3.930208 3.448013 8 H 3.925026 3.497966 2.190929 1.089848 2.127974 9 H 3.392173 3.956473 3.468314 2.132788 1.088696 10 H 2.132949 3.467514 3.959260 3.393041 2.183319 11 C 3.776661 2.486652 1.343527 2.443863 3.672058 12 H 4.211076 2.769987 2.139820 3.452828 4.594650 13 C 2.440238 1.343572 2.487271 3.774913 4.208778 14 H 2.693741 2.134292 3.486386 4.655108 4.863003 15 S 3.764858 4.252821 5.298698 5.657075 5.263816 16 O 4.522648 5.129621 5.933878 5.988515 5.461935 17 O 3.070163 3.735537 5.032498 5.510956 5.056074 18 H 3.450469 2.141039 2.773500 4.213787 4.908926 19 H 4.660224 3.486467 2.136607 2.705540 4.043022 6 7 8 9 10 6 C 0.000000 7 H 2.136863 0.000000 8 H 3.441092 5.019816 0.000000 9 H 2.182598 4.310740 2.490024 0.000000 10 H 1.088500 2.499843 4.303137 2.456077 0.000000 11 C 4.212217 4.654874 2.648468 4.571666 5.296648 12 H 4.908487 4.913275 3.727762 5.556292 5.989267 13 C 3.669259 2.637884 4.652992 5.293336 4.568336 14 H 4.031902 2.428560 5.605241 5.918559 4.753178 15 S 4.324541 3.408160 6.556856 5.918902 4.483224 16 O 4.702319 4.344833 6.775609 5.895756 4.696252 17 O 3.859402 2.376960 6.527516 5.803865 3.982407 18 H 4.594330 3.716728 4.918495 5.990180 5.554966 19 H 4.872492 5.610648 2.453071 4.766148 5.928553 11 12 13 14 15 11 C 0.000000 12 H 1.079555 0.000000 13 C 2.949281 2.712646 0.000000 14 H 4.029115 3.735767 1.081372 0.000000 15 S 6.254228 6.423482 4.263259 3.907743 0.000000 16 O 6.937586 7.260794 5.385202 5.185626 1.406233 17 O 6.048471 6.157034 3.661988 3.083021 1.408359 18 H 2.715317 2.114232 1.079084 1.803788 5.005018 19 H 1.079287 1.799782 4.026912 5.107402 7.124154 16 17 18 19 16 O 0.000000 17 O 2.633522 0.000000 18 H 6.114043 4.550624 0.000000 19 H 7.681097 7.015871 3.734275 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.473350 -0.268142 1.149404 2 6 0 -1.224903 0.775752 0.431240 3 6 0 -2.384551 0.334858 -0.390500 4 6 0 -2.569313 -1.117206 -0.560948 5 6 0 -1.804571 -2.014039 0.089491 6 6 0 -0.741884 -1.577529 0.986999 7 1 0 0.329082 0.079015 1.808630 8 1 0 -3.364300 -1.432870 -1.236315 9 1 0 -1.948995 -3.086775 -0.027294 10 1 0 -0.181815 -2.349900 1.511018 11 6 0 -3.246405 1.197865 -0.953964 12 1 0 -3.173042 2.270014 -0.851243 13 6 0 -0.841646 2.060469 0.519571 14 1 0 0.001523 2.383185 1.114790 15 16 0 2.913688 0.266589 -0.405006 16 8 0 3.384173 -0.834364 -1.142594 17 8 0 2.474252 0.554182 0.901770 18 1 0 -1.339260 2.872164 0.011681 19 1 0 -4.089865 0.889034 -1.552345 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5465590 0.4837451 0.4314452 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 317.2472581897 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999507 -0.030095 0.006697 0.005982 Ang= -3.60 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) = -0.145227580256E-01 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000196961 0.000386167 0.000122164 2 6 0.000584753 -0.000120861 -0.000120576 3 6 0.000133988 0.000083716 -0.000084732 4 6 0.000615668 -0.000227073 -0.000037716 5 6 -0.000677801 0.000496994 0.000196012 6 6 -0.000471218 -0.000571726 -0.000151085 7 1 -0.000017115 0.000330388 -0.000044849 8 1 0.000315953 -0.000415696 0.000087348 9 1 -0.000080601 0.000173210 -0.000041691 10 1 -0.000214936 -0.000034069 0.000044076 11 6 -0.000383310 -0.000072797 -0.000067137 12 1 0.000026249 -0.000047289 0.000006399 13 6 -0.000046044 0.000171047 0.000163041 14 1 0.000022715 -0.000007043 -0.000002391 15 16 -0.000446663 0.000286126 0.000198754 16 8 0.000253583 -0.001613829 0.000968622 17 8 0.000116010 0.001143771 -0.001251911 18 1 0.000062546 -0.000022391 -0.000008784 19 1 0.000009262 0.000061354 0.000024456 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613829 RMS 0.000416289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001726140 RMS 0.000292996 Search for a local minimum. Step number 90 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 89 90 DE= -1.47D-04 DEPred=-1.82D-04 R= 8.10D-01 TightC=F SS= 1.41D+00 RLast= 7.58D-01 DXNew= 1.2210D+00 2.2749D+00 Trust test= 8.10D-01 RLast= 7.58D-01 DXMaxT set to 1.22D+00 ITU= 1 1 0 0 0 0 -1 1 0 -1 0 0 0 0 0 1 0 0 0 0 ITU= 0 0 0 1 1 0 0 0 0 0 0 0 1 0 1 -1 -1 1 1 1 ITU= 0 0 0 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 0 0 -1 ITU= 0 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00004 0.00016 0.00029 0.00126 0.00211 Eigenvalues --- 0.00370 0.00642 0.00799 0.01144 0.01614 Eigenvalues --- 0.01721 0.01925 0.02020 0.02166 0.02195 Eigenvalues --- 0.02412 0.02696 0.03059 0.04164 0.04430 Eigenvalues --- 0.07894 0.08686 0.12471 0.14251 0.15355 Eigenvalues --- 0.15910 0.15998 0.16053 0.16112 0.17894 Eigenvalues --- 0.22560 0.24537 0.25148 0.31100 0.33401 Eigenvalues --- 0.33718 0.34131 0.35725 0.37008 0.37137 Eigenvalues --- 0.37200 0.37240 0.41511 0.42218 0.44182 Eigenvalues --- 0.46570 0.56484 0.61693 0.70661 0.77506 Eigenvalues --- 0.94499 Eigenvalue 1 is 3.58D-05 Eigenvector: R11 D6 R4 D5 D17 1 -0.74121 -0.17763 -0.17127 -0.16819 0.16253 D18 D13 D14 D44 D32 1 0.15172 0.15036 0.13955 0.13729 -0.13658 En-DIIS/RFO-DIIS IScMMF= 0 using points: 90 89 88 RFO step: Lambda=-1.73101316D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11812 0.37025 -0.48836 Maximum step size ( 1.221) exceeded in Quadratic search. -- Step size scaled by 0.835 Iteration 1 RMS(Cart)= 0.13554629 RMS(Int)= 0.08658286 Iteration 2 RMS(Cart)= 0.03613840 RMS(Int)= 0.05679723 Iteration 3 RMS(Cart)= 0.02558222 RMS(Int)= 0.03147430 Iteration 4 RMS(Cart)= 0.02196125 RMS(Int)= 0.00994830 Iteration 5 RMS(Cart)= 0.00960103 RMS(Int)= 0.00292028 Iteration 6 RMS(Cart)= 0.00002829 RMS(Int)= 0.00292016 Iteration 7 RMS(Cart)= 0.00000012 RMS(Int)= 0.00292016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78394 0.00046 0.00057 0.00027 0.00350 2.78743 R2 2.54446 -0.00014 0.00008 0.00035 0.00062 2.54508 R3 2.06922 -0.00023 0.00035 0.00094 0.00129 2.07052 R4 7.11455 0.00015 0.05982 0.21605 0.28302 7.39757 R5 2.81209 -0.00034 0.00085 -0.00043 0.00490 2.81700 R6 2.53898 -0.00016 -0.00008 -0.00045 -0.00054 2.53845 R7 2.78482 -0.00025 0.00057 0.00103 0.00280 2.78762 R8 2.53890 -0.00034 -0.00004 0.00028 0.00024 2.53914 R9 2.54392 0.00100 -0.00075 0.00068 0.00121 2.54513 R10 2.05951 -0.00010 -0.00005 -0.00058 -0.00062 2.05889 R11 11.31665 -0.00003 0.22875 0.91371 1.13481 12.45147 R12 2.75496 0.00032 -0.00052 0.00178 0.00251 2.75747 R13 2.05734 0.00018 -0.00007 0.00043 0.00035 2.05769 R14 2.05697 0.00020 -0.00014 -0.00010 -0.00023 2.05673 R15 2.04006 0.00005 -0.00005 0.00018 0.00013 2.04019 R16 2.03956 0.00006 -0.00002 0.00016 0.00014 2.03970 R17 2.04350 -0.00001 0.00021 0.00094 0.00115 2.04465 R18 2.03917 0.00007 -0.00011 -0.00028 -0.00038 2.03879 R19 2.65739 -0.00173 -0.00036 -0.00253 0.00158 2.65898 R20 2.66141 -0.00166 -0.00010 -0.00165 -0.00175 2.65966 A1 2.12767 0.00028 -0.00039 0.00002 -0.00530 2.12238 A2 2.02939 0.00001 -0.00068 -0.00814 -0.01289 2.01649 A3 1.72849 -0.00004 0.00355 -0.04459 -0.03954 1.68895 A4 2.12596 -0.00029 0.00106 0.00810 0.01818 2.14414 A5 1.84185 0.00005 0.01552 0.14543 0.16064 2.00248 A6 1.09759 -0.00012 -0.02167 -0.11672 -0.13822 0.95937 A7 2.04520 -0.00001 -0.00063 -0.00294 -0.00176 2.04344 A8 2.09437 0.00016 0.00026 0.00248 0.00179 2.09617 A9 2.14349 -0.00015 0.00035 0.00034 -0.00025 2.14324 A10 2.04150 0.00004 -0.00096 -0.00234 -0.00351 2.03799 A11 2.14263 -0.00009 0.00044 0.00020 0.00076 2.14340 A12 2.09901 0.00005 0.00052 0.00209 0.00271 2.10172 A13 2.12861 0.00012 -0.00010 -0.00021 -0.00454 2.12407 A14 2.03591 -0.00024 0.00108 0.00115 0.00900 2.04491 A15 1.41016 -0.00019 -0.00959 -0.08535 -0.09741 1.31275 A16 2.11863 0.00012 -0.00099 -0.00097 -0.00451 2.11412 A17 1.06287 0.00013 0.00011 0.01619 0.01734 1.08022 A18 2.31675 0.00026 0.01281 0.09845 0.11302 2.42977 A19 2.10840 -0.00021 0.00025 -0.00159 0.00178 2.11018 A20 2.12851 0.00012 -0.00079 -0.00039 -0.00274 2.12577 A21 2.04628 0.00010 0.00054 0.00198 0.00096 2.04724 A22 2.10691 -0.00022 0.00005 -0.00070 0.00142 2.10833 A23 2.12863 0.00006 -0.00064 -0.00071 -0.00238 2.12625 A24 2.04764 0.00016 0.00059 0.00140 0.00096 2.04860 A25 2.15849 0.00003 -0.00019 -0.00091 -0.00111 2.15738 A26 2.15321 -0.00005 0.00001 -0.00026 -0.00025 2.15295 A27 1.97147 0.00002 0.00017 0.00117 0.00135 1.97282 A28 2.14595 0.00002 -0.00026 -0.00170 -0.00196 2.14399 A29 2.16129 0.00000 0.00020 -0.00010 0.00010 2.16139 A30 1.97594 -0.00002 0.00005 0.00180 0.00185 1.97780 A31 1.98926 -0.00002 0.02961 0.03294 0.07156 2.06082 A32 0.88305 0.00004 -0.04503 -0.05754 -0.10371 0.77934 A33 2.42029 -0.00017 0.00129 0.00313 0.01321 2.43350 A34 1.21687 0.00005 -0.03457 -0.11294 -0.15368 1.06320 D1 0.09744 -0.00004 0.00987 0.04908 0.05808 0.15552 D2 -3.02767 -0.00007 0.01226 0.05711 0.06890 -2.95877 D3 -3.06382 -0.00002 0.00904 0.04837 0.05794 -3.00588 D4 0.09426 -0.00006 0.01142 0.05641 0.06875 0.16301 D5 2.09988 0.00013 0.03153 0.19926 0.23020 2.33008 D6 -1.02523 0.00009 0.03391 0.20730 0.24102 -0.78422 D7 -0.00652 0.00006 -0.00142 -0.00590 -0.00667 -0.01319 D8 3.13276 0.00006 -0.00254 -0.00483 -0.00572 3.12705 D9 -3.12736 0.00004 -0.00052 -0.00497 -0.00614 -3.13351 D10 0.01192 0.00004 -0.00163 -0.00390 -0.00519 0.00673 D11 -1.95097 -0.00009 -0.01702 -0.06118 -0.08397 -2.03493 D12 1.18832 -0.00009 -0.01814 -0.06011 -0.08301 1.10531 D13 -2.03740 -0.00012 -0.01261 -0.16633 -0.17675 -2.21415 D14 1.90200 0.00010 -0.00569 -0.15727 -0.15841 1.74358 D15 0.17646 0.00020 -0.00646 -0.12793 -0.13090 0.04556 D16 -2.16734 0.00041 0.00047 -0.11887 -0.11256 -2.27990 D17 2.23916 -0.00015 -0.01124 -0.18641 -0.20426 2.03489 D18 -0.10464 0.00006 -0.00432 -0.17736 -0.18593 -0.29056 D19 -0.14037 0.00002 -0.01371 -0.06731 -0.08051 -0.22088 D20 2.99164 0.00000 -0.01336 -0.07213 -0.08451 2.90713 D21 2.98424 0.00006 -0.01617 -0.07557 -0.09162 2.89262 D22 -0.16693 0.00003 -0.01582 -0.08039 -0.09562 -0.26256 D23 -0.01579 0.00002 -0.00224 -0.01014 -0.01259 -0.02838 D24 3.12919 0.00001 -0.00249 -0.01068 -0.01337 3.11583 D25 -3.13993 -0.00002 0.00028 -0.00161 -0.00112 -3.14106 D26 0.00504 -0.00002 0.00004 -0.00214 -0.00190 0.00315 D27 0.10248 0.00000 0.01011 0.04729 0.05649 0.15897 D28 -3.04748 -0.00003 0.00910 0.04242 0.05143 -2.99605 D29 -0.71806 0.00011 0.01882 0.10972 0.13296 -0.58509 D30 -3.02979 0.00002 0.00977 0.05200 0.06041 -2.96938 D31 0.10344 0.00000 0.00876 0.04712 0.05534 0.15878 D32 2.43286 0.00013 0.01848 0.11442 0.13688 2.56974 D33 -0.00849 0.00000 -0.00189 -0.00453 -0.00665 -0.01514 D34 3.14053 0.00001 -0.00124 -0.00366 -0.00513 3.13540 D35 3.12322 -0.00002 -0.00154 -0.00952 -0.01083 3.11238 D36 -0.01095 -0.00001 -0.00090 -0.00865 -0.00931 -0.02026 D37 -0.01196 0.00002 -0.00170 -0.00414 -0.00534 -0.01731 D38 3.12850 0.00008 -0.00166 -0.00320 -0.00439 3.12411 D39 3.13839 0.00005 -0.00065 0.00095 -0.00014 3.13824 D40 -0.00434 0.00011 -0.00062 0.00189 0.00082 -0.00352 D41 0.96076 -0.00027 -0.01649 -0.12307 -0.14139 0.81936 D42 -2.18197 -0.00021 -0.01646 -0.12213 -0.14044 -2.32240 D43 0.41968 -0.00003 0.00441 -0.07460 -0.07112 0.34856 D44 -1.93200 -0.00027 -0.00384 -0.14227 -0.14912 -2.08112 D45 2.47856 -0.00046 0.00157 -0.12471 -0.12914 2.34942 D46 -0.03949 -0.00003 -0.00299 -0.01817 -0.02165 -0.06114 D47 3.10430 -0.00003 -0.00193 -0.01918 -0.02256 3.08175 D48 3.10318 -0.00009 -0.00302 -0.01906 -0.02256 3.08062 D49 -0.03621 -0.00009 -0.00196 -0.02008 -0.02347 -0.05968 D50 0.36586 0.00004 -0.00532 0.01756 0.00896 0.37482 D51 1.35868 0.00012 -0.04153 -0.03590 -0.07756 1.28112 Item Value Threshold Converged? Maximum Force 0.001726 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.994124 0.001800 NO RMS Displacement 0.199826 0.001200 NO Predicted change in Energy=-1.675609D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414931 0.009526 -0.357939 2 6 0 0.036052 -0.255821 -0.358233 3 6 0 0.909760 0.748687 0.312405 4 6 0 0.290691 2.042222 0.658191 5 6 0 -1.036641 2.243086 0.549632 6 6 0 -1.917042 1.186701 0.061593 7 1 0 -2.043841 -0.803446 -0.737468 8 1 0 0.951824 2.829383 1.019203 9 1 0 -1.497298 3.192067 0.819626 10 1 0 -2.985975 1.391221 0.050853 11 6 0 2.197037 0.508447 0.613417 12 1 0 2.694115 -0.427678 0.408060 13 6 0 0.521203 -1.347296 -0.972835 14 1 0 -0.112264 -2.076578 -1.460227 15 16 0 -2.028640 -0.777091 -4.143290 16 8 0 -2.682381 0.194011 -4.923951 17 8 0 -2.207628 -1.474459 -2.933948 18 1 0 1.571399 -1.587744 -1.029905 19 1 0 2.839028 1.231046 1.093749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475047 0.000000 3 C 2.529804 1.490690 0.000000 4 C 2.841394 2.525661 1.475143 0.000000 5 C 2.440406 2.866955 2.465356 1.346827 0.000000 6 C 1.346797 2.464082 2.871510 2.441707 1.459191 7 H 1.095670 2.183957 3.497872 3.936462 3.457230 8 H 3.930603 3.500636 2.197869 1.089517 2.125613 9 H 3.394408 3.953030 3.467175 2.131926 1.088882 10 H 2.131752 3.465941 3.957020 3.395468 2.185030 11 C 3.773429 2.489591 1.343654 2.447167 3.670111 12 H 4.202638 2.771649 2.139371 3.455347 4.590378 13 C 2.442883 1.343288 2.489169 3.768582 4.199479 14 H 2.695146 2.133434 3.488392 4.649148 4.853196 15 S 3.914625 4.342964 5.551164 6.031753 5.668250 16 O 4.742250 5.332730 6.374212 6.589033 6.071843 17 O 3.076752 3.626773 5.019890 5.613564 5.227493 18 H 3.452677 2.140666 2.774612 4.203158 4.896128 19 H 4.657862 3.489370 2.136643 2.709565 4.042413 6 7 8 9 10 6 C 0.000000 7 H 2.148315 0.000000 8 H 3.441774 5.025668 0.000000 9 H 2.184558 4.322889 2.483861 0.000000 10 H 1.088375 2.515080 4.302589 2.459719 0.000000 11 C 4.205970 4.640150 2.664951 4.570825 5.287662 12 H 4.897859 4.888933 3.743998 5.553367 5.974898 13 C 3.665545 2.632608 4.647396 5.281389 4.565929 14 H 4.027673 2.423683 5.598956 5.905477 4.750495 15 S 4.642195 3.405959 6.967148 6.377074 4.817562 16 O 5.140703 4.350782 7.448067 6.586459 5.125832 17 O 4.017397 2.302523 6.643236 6.030783 4.210342 18 H 4.588914 3.710876 4.908536 5.973630 5.550849 19 H 4.866982 5.597761 2.474223 4.767019 5.919793 11 12 13 14 15 11 C 0.000000 12 H 1.079624 0.000000 13 C 2.961147 2.733882 0.000000 14 H 4.039210 3.753016 1.081982 0.000000 15 S 6.491164 6.568203 4.108360 3.544008 0.000000 16 O 7.387154 7.597602 5.315064 4.874266 1.407071 17 O 5.993061 6.024272 3.362834 2.631530 1.407433 18 H 2.736046 2.161941 1.078880 1.805230 4.828106 19 H 1.079362 1.800704 4.036202 5.115984 7.426533 16 17 18 19 16 O 0.000000 17 O 2.639943 0.000000 18 H 6.035967 4.233114 0.000000 19 H 8.232504 7.000774 3.749982 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.533195 -0.477867 1.001316 2 6 0 -1.183381 0.699605 0.395857 3 6 0 -2.470651 0.470723 -0.320179 4 6 0 -2.830870 -0.930547 -0.607812 5 6 0 -2.135365 -1.960796 -0.089350 6 6 0 -0.976682 -1.727669 0.766421 7 1 0 0.337197 -0.264753 1.631787 8 1 0 -3.694687 -1.100374 -1.249705 9 1 0 -2.409561 -2.995761 -0.287662 10 1 0 -0.491573 -2.599879 1.200563 11 6 0 -3.289699 1.472032 -0.683423 12 1 0 -3.090030 2.512542 -0.475915 13 6 0 -0.599565 1.906781 0.475267 14 1 0 0.334982 2.073610 0.994377 15 16 0 3.076337 0.255491 -0.324489 16 8 0 3.742514 -0.763593 -1.029845 17 8 0 2.399865 0.445317 0.895027 18 1 0 -1.009489 2.802497 0.035223 19 1 0 -4.220802 1.316886 -1.206873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6743729 0.4461047 0.3942983 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 315.5506730194 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998566 -0.049345 0.006111 0.019826 Ang= -6.14 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) = -0.146988012084E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002285853 0.000442681 0.000721206 2 6 0.001333300 0.001340851 0.000486571 3 6 -0.000287357 0.000183727 -0.000466694 4 6 -0.000468199 -0.001201339 -0.000411942 5 6 -0.000537132 -0.000059083 -0.000264255 6 6 -0.000533746 -0.001382886 -0.000411540 7 1 -0.000804087 0.001433298 0.000279263 8 1 0.000892267 -0.001065596 -0.000020160 9 1 -0.000253002 -0.000101272 -0.000098873 10 1 -0.000089394 0.000183605 0.000151589 11 6 -0.001278921 -0.000028390 -0.000397811 12 1 -0.000009687 0.000098435 -0.000011178 13 6 0.000303190 0.000556510 0.000775218 14 1 -0.000408655 -0.000040128 -0.000211477 15 16 -0.000851373 0.001574938 -0.001422101 16 8 0.001183199 -0.002589278 0.002463943 17 8 -0.000380374 0.000731451 -0.001279425 18 1 0.000001800 -0.000006150 0.000069659 19 1 -0.000097682 -0.000071373 0.000048006 ------------------------------------------------------------------- Cartesian Forces: Max 0.002589278 RMS 0.000881286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003227705 RMS 0.000583628 Search for a local minimum. Step number 91 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 90 91 DE= -1.76D-04 DEPred=-1.68D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.40D+00 DXNew= 2.0535D+00 4.1933D+00 Trust test= 1.05D+00 RLast= 1.40D+00 DXMaxT set to 2.05D+00 ITU= 1 1 1 0 0 0 0 -1 1 0 -1 0 0 0 0 0 1 0 0 0 ITU= 0 0 0 0 1 1 0 0 0 0 0 0 0 1 0 1 -1 -1 1 1 ITU= 1 0 0 0 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 0 0 ITU= -1 0 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00006 0.00022 0.00043 0.00126 0.00243 Eigenvalues --- 0.00435 0.00676 0.00824 0.01135 0.01595 Eigenvalues --- 0.01713 0.01910 0.02028 0.02149 0.02169 Eigenvalues --- 0.02397 0.02642 0.03010 0.04162 0.04430 Eigenvalues --- 0.07590 0.08931 0.12362 0.13860 0.15437 Eigenvalues --- 0.15911 0.16032 0.16071 0.16109 0.18007 Eigenvalues --- 0.22560 0.24566 0.25152 0.31098 0.33385 Eigenvalues --- 0.33709 0.34129 0.35836 0.36910 0.37143 Eigenvalues --- 0.37202 0.37281 0.41417 0.42326 0.44196 Eigenvalues --- 0.46522 0.56331 0.60243 0.72209 0.78061 Eigenvalues --- 0.93146 Eigenvalue 1 is 5.90D-05 Eigenvector: R11 R4 D17 D18 D13 1 -0.77490 -0.22941 0.20470 0.18968 0.17798 D14 D44 D15 D45 D16 1 0.16296 0.15155 0.14429 0.13917 0.12927 En-DIIS/RFO-DIIS IScMMF= 0 using points: 91 90 89 88 RFO step: Lambda=-6.12537743D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.95617 -0.20858 -0.30829 0.56070 Iteration 1 RMS(Cart)= 0.10076279 RMS(Int)= 0.02570683 Iteration 2 RMS(Cart)= 0.02430587 RMS(Int)= 0.00311498 Iteration 3 RMS(Cart)= 0.00213855 RMS(Int)= 0.00240787 Iteration 4 RMS(Cart)= 0.00000748 RMS(Int)= 0.00240787 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00240787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78743 -0.00015 -0.00114 0.00058 -0.00128 2.78615 R2 2.54508 -0.00140 0.00004 0.00032 -0.00099 2.54408 R3 2.07052 -0.00070 -0.00063 -0.00121 -0.00184 2.06867 R4 7.39757 0.00093 -0.11086 0.30560 0.18959 7.58716 R5 2.81700 -0.00222 -0.00167 -0.00176 -0.00504 2.81196 R6 2.53845 -0.00074 0.00006 0.00097 0.00103 2.53948 R7 2.78762 -0.00167 -0.00124 0.00057 -0.00118 2.78643 R8 2.53914 -0.00141 -0.00005 0.00117 0.00112 2.54026 R9 2.54513 0.00055 0.00139 -0.00009 0.00162 2.54675 R10 2.05889 -0.00024 0.00016 -0.00149 -0.00134 2.05755 R11 12.45147 -0.00068 -0.44315 0.91045 0.47191 12.92338 R12 2.75747 -0.00073 0.00114 0.00000 0.00024 2.75771 R13 2.05769 -0.00001 0.00013 0.00049 0.00062 2.05831 R14 2.05673 0.00012 0.00024 0.00037 0.00061 2.05734 R15 2.04019 -0.00009 0.00005 0.00032 0.00037 2.04056 R16 2.03970 -0.00008 0.00003 -0.00001 0.00002 2.03972 R17 2.04465 0.00036 -0.00040 0.00221 0.00181 2.04646 R18 2.03879 0.00000 0.00018 -0.00006 0.00012 2.03891 R19 2.65898 -0.00323 0.00038 -0.00410 -0.00657 2.65241 R20 2.65966 -0.00141 0.00005 -0.00071 -0.00065 2.65901 A1 2.12238 0.00033 0.00052 0.00401 0.00784 2.13021 A2 2.01649 0.00070 0.00172 -0.01175 -0.01083 2.00566 A3 1.68895 0.00027 -0.00435 -0.05435 -0.05913 1.62982 A4 2.14414 -0.00103 -0.00223 0.00790 0.00311 2.14725 A5 2.00248 -0.00009 -0.03504 0.14313 0.10676 2.10924 A6 0.95937 -0.00018 0.04415 -0.09801 -0.05120 0.90818 A7 2.04344 0.00014 0.00098 0.00022 0.00001 2.04345 A8 2.09617 -0.00004 -0.00021 -0.00249 -0.00206 2.09411 A9 2.14324 -0.00009 -0.00072 0.00220 0.00208 2.14532 A10 2.03799 0.00005 0.00153 0.00093 0.00121 2.03919 A11 2.14340 -0.00029 -0.00085 0.00061 0.00037 2.14377 A12 2.10172 0.00024 -0.00070 -0.00142 -0.00151 2.10021 A13 2.12407 0.00014 0.00002 0.00432 0.00599 2.13006 A14 2.04491 -0.00061 -0.00233 0.00124 -0.00054 2.04437 A15 1.31275 -0.00023 0.02432 -0.10675 -0.08165 1.23110 A16 2.11412 0.00047 0.00231 -0.00553 -0.00543 2.10869 A17 1.08022 0.00011 -0.00332 0.03533 0.03400 1.11421 A18 2.42977 0.00039 -0.02846 0.10988 0.07910 2.50887 A19 2.11018 -0.00022 -0.00052 -0.00168 -0.00273 2.10744 A20 2.12577 0.00040 0.00138 -0.00105 0.00060 2.12637 A21 2.04724 -0.00019 -0.00086 0.00273 0.00213 2.04937 A22 2.10833 -0.00044 -0.00020 -0.00142 -0.00399 2.10435 A23 2.12625 0.00043 0.00112 -0.00056 0.00174 2.12799 A24 2.04860 0.00000 -0.00092 0.00199 0.00225 2.05085 A25 2.15738 0.00005 0.00031 -0.00070 -0.00039 2.15699 A26 2.15295 -0.00005 -0.00008 -0.00025 -0.00032 2.15263 A27 1.97282 0.00000 -0.00023 0.00095 0.00073 1.97355 A28 2.14399 -0.00033 0.00048 -0.00340 -0.00291 2.14108 A29 2.16139 0.00013 -0.00038 0.00122 0.00084 2.16223 A30 1.97780 0.00020 -0.00011 0.00218 0.00207 1.97987 A31 2.06082 0.00032 -0.05638 0.03548 -0.02259 2.03823 A32 0.77934 0.00006 0.07752 -0.07196 0.01171 0.79105 A33 2.43350 -0.00008 -0.00449 -0.00142 -0.01314 2.42036 A34 1.06320 -0.00030 0.06747 -0.13369 -0.06826 0.99493 D1 0.15552 -0.00003 -0.01336 -0.01913 -0.03226 0.12326 D2 -2.95877 -0.00016 -0.01744 -0.01658 -0.03344 -2.99221 D3 -3.00588 0.00006 -0.01282 -0.01056 -0.02422 -3.03010 D4 0.16301 -0.00007 -0.01691 -0.00801 -0.02540 0.13761 D5 2.33008 0.00027 -0.05999 0.12479 0.06250 2.39258 D6 -0.78422 0.00014 -0.06408 0.12734 0.06132 -0.72290 D7 -0.01319 0.00008 0.00263 -0.00410 -0.00139 -0.01458 D8 3.12705 0.00017 0.00369 -0.00160 0.00145 3.12850 D9 -3.13351 -0.00004 0.00202 -0.01308 -0.00994 3.13974 D10 0.00673 0.00005 0.00308 -0.01058 -0.00710 -0.00037 D11 -2.03493 -0.00049 0.03411 -0.05960 -0.02290 -2.05783 D12 1.10531 -0.00040 0.03516 -0.05710 -0.02006 1.08525 D13 -2.21415 -0.00007 0.02751 -0.24520 -0.21478 -2.42893 D14 1.74358 0.00035 0.01375 -0.22746 -0.21328 1.53030 D15 0.04556 0.00048 0.01380 -0.20173 -0.19012 -0.14457 D16 -2.27990 0.00089 0.00004 -0.18399 -0.18862 -2.46852 D17 2.03489 -0.00079 0.02646 -0.29131 -0.26259 1.77230 D18 -0.29056 -0.00037 0.01271 -0.27357 -0.26109 -0.55165 D19 -0.22088 0.00007 0.01767 0.03518 0.05243 -0.16845 D20 2.90713 0.00000 0.01635 0.04542 0.06151 2.96864 D21 2.89262 0.00020 0.02188 0.03247 0.05358 2.94620 D22 -0.26256 0.00013 0.02056 0.04271 0.06265 -0.19991 D23 -0.02838 0.00018 0.00340 0.00227 0.00549 -0.02289 D24 3.11583 0.00012 0.00354 0.00275 0.00610 3.12192 D25 -3.14106 0.00004 -0.00093 0.00501 0.00428 -3.13678 D26 0.00315 -0.00002 -0.00079 0.00549 0.00489 0.00803 D27 0.15897 -0.00010 -0.01261 -0.02956 -0.04151 0.11746 D28 -2.99605 -0.00007 -0.01138 -0.02756 -0.03937 -3.03542 D29 -0.58509 0.00016 -0.03141 0.04705 0.01508 -0.57001 D30 -2.96938 -0.00003 -0.01132 -0.03955 -0.05036 -3.01974 D31 0.15878 0.00001 -0.01009 -0.03755 -0.04822 0.11056 D32 2.56974 0.00024 -0.03012 0.03706 0.00623 2.57597 D33 -0.01514 0.00007 0.00286 -0.00131 0.00148 -0.01366 D34 3.13540 0.00012 0.00193 -0.00307 -0.00121 3.13419 D35 3.11238 0.00000 0.00152 0.00931 0.01089 3.12327 D36 -0.02026 0.00004 0.00059 0.00755 0.00820 -0.01207 D37 -0.01731 0.00015 0.00192 0.00685 0.00838 -0.00893 D38 3.12411 0.00011 0.00197 0.00621 0.00743 3.13154 D39 3.13824 0.00011 0.00065 0.00471 0.00612 -3.13882 D40 -0.00352 0.00008 0.00070 0.00408 0.00517 0.00165 D41 0.81936 -0.00030 0.03684 -0.13751 -0.09864 0.72073 D42 -2.32240 -0.00034 0.03688 -0.13814 -0.09959 -2.42199 D43 0.34856 0.00004 -0.01048 -0.10961 -0.11900 0.22956 D44 -2.08112 -0.00033 0.00923 -0.20000 -0.18830 -2.26942 D45 2.34942 -0.00109 -0.00022 -0.20439 -0.20633 2.14310 D46 -0.06114 -0.00009 0.00352 0.01105 0.01457 -0.04657 D47 3.08175 -0.00018 0.00251 0.00866 0.01186 3.09360 D48 3.08062 -0.00006 0.00347 0.01166 0.01548 3.09610 D49 -0.05968 -0.00015 0.00246 0.00927 0.01276 -0.04692 D50 0.37482 -0.00012 0.00916 0.02640 0.01841 0.39323 D51 1.28112 0.00033 0.06656 -0.04741 0.01583 1.29695 Item Value Threshold Converged? Maximum Force 0.003228 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.512749 0.001800 NO RMS Displacement 0.115326 0.001200 NO Predicted change in Energy=-1.301181D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.445031 0.100229 -0.364205 2 6 0 -0.003180 -0.207675 -0.368538 3 6 0 0.897293 0.755597 0.321010 4 6 0 0.300299 2.032792 0.752947 5 6 0 -1.022763 2.271521 0.659338 6 6 0 -1.925367 1.265357 0.109295 7 1 0 -2.085044 -0.682606 -0.783618 8 1 0 0.974443 2.781673 1.165515 9 1 0 -1.461351 3.212800 0.987994 10 1 0 -2.989431 1.495479 0.100490 11 6 0 2.195459 0.498742 0.557212 12 1 0 2.682032 -0.424202 0.278947 13 6 0 0.447812 -1.302642 -1.003787 14 1 0 -0.210765 -1.998835 -1.508116 15 16 0 -1.913115 -0.903352 -4.223423 16 8 0 -2.744948 -0.077324 -4.995315 17 8 0 -1.958674 -1.606892 -3.005698 18 1 0 1.489327 -1.578341 -1.061734 19 1 0 2.857473 1.193963 1.050617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474367 0.000000 3 C 2.526956 1.488026 0.000000 4 C 2.833550 2.523791 1.474516 0.000000 5 C 2.437305 2.870974 2.469637 1.347683 0.000000 6 C 1.346272 2.468390 2.876124 2.440663 1.459317 7 H 1.094694 2.175318 3.490410 3.927376 3.455058 8 H 3.922249 3.499323 2.196388 1.088809 2.122570 9 H 3.393642 3.958041 3.470722 2.133325 1.089211 10 H 2.132564 3.469641 3.962660 3.396576 2.186854 11 C 3.776373 2.487982 1.344248 2.446069 3.675613 12 H 4.209671 2.770647 2.139858 3.454584 4.597514 13 C 2.441304 1.343833 2.488667 3.772663 4.207518 14 H 2.690356 2.133070 3.487175 4.650550 4.857277 15 S 4.014952 4.357977 5.594852 6.187439 5.891850 16 O 4.813365 5.379716 6.497921 6.838759 6.360667 17 O 3.186782 3.568807 4.980451 5.698919 5.417610 18 H 3.451754 2.141687 2.776644 4.212735 4.908576 19 H 4.659347 3.487395 2.137006 2.707652 4.046043 6 7 8 9 10 6 C 0.000000 7 H 2.148802 0.000000 8 H 3.438563 5.016055 0.000000 9 H 2.186311 4.324557 2.480015 0.000000 10 H 1.088698 2.518653 4.301264 2.464119 0.000000 11 C 4.215393 4.638547 2.659452 4.574270 5.299544 12 H 4.910349 4.890893 3.738917 5.558611 5.990201 13 C 3.669543 2.616922 4.654549 5.291626 4.567662 14 H 4.026267 2.402140 5.604130 5.912332 4.745400 15 S 4.845193 3.451166 7.138491 6.656250 5.060540 16 O 5.341493 4.305837 7.743613 6.947843 5.338605 17 O 4.237229 2.409962 6.727681 6.279039 4.509497 18 H 4.595439 3.695378 4.922952 5.988565 5.555034 19 H 4.875114 5.595927 2.465730 4.767794 5.931267 11 12 13 14 15 11 C 0.000000 12 H 1.079820 0.000000 13 C 2.955667 2.721911 0.000000 14 H 4.036507 3.747178 1.082940 0.000000 15 S 6.457610 6.451070 4.012414 3.386882 0.000000 16 O 7.454530 7.575637 5.256179 4.719623 1.403597 17 O 5.863860 5.807220 3.145059 2.334857 1.407088 18 H 2.726515 2.133543 1.078945 1.807315 4.693453 19 H 1.079371 1.801309 4.032378 5.114211 7.414360 16 17 18 19 16 O 0.000000 17 O 2.629900 0.000000 18 H 5.971197 3.958349 0.000000 19 H 8.340058 6.891571 3.744265 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.586679 -0.622670 0.926699 2 6 0 -1.146712 0.639008 0.408732 3 6 0 -2.457260 0.561331 -0.291733 4 6 0 -2.969948 -0.787035 -0.597117 5 6 0 -2.361322 -1.902222 -0.147472 6 6 0 -1.149141 -1.816504 0.660535 7 1 0 0.320590 -0.511571 1.529090 8 1 0 -3.875847 -0.849552 -1.197903 9 1 0 -2.748250 -2.896343 -0.367452 10 1 0 -0.727024 -2.747897 1.034152 11 6 0 -3.164681 1.650942 -0.637137 12 1 0 -2.847464 2.661085 -0.425014 13 6 0 -0.462425 1.786593 0.552560 14 1 0 0.493240 1.837858 1.059349 15 16 0 3.127639 0.230738 -0.336387 16 8 0 3.861995 -0.824274 -0.900085 17 8 0 2.394026 0.500852 0.833548 18 1 0 -0.803945 2.740999 0.182974 19 1 0 -4.112679 1.604332 -1.151112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7073028 0.4349055 0.3816168 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 315.0049256339 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999630 -0.021792 0.002712 0.016024 Ang= -3.12 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) = -0.148423801835E-01 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001554060 -0.001259579 -0.000048350 2 6 0.001409487 0.000799159 -0.000118285 3 6 0.000823674 0.000832599 0.000014236 4 6 -0.001508428 -0.000275133 -0.000068364 5 6 0.000009458 -0.000655686 -0.000496980 6 6 -0.000328739 -0.000668953 -0.000159238 7 1 -0.001449180 0.001530924 0.000188613 8 1 0.001384254 -0.000741510 -0.000030306 9 1 -0.000146025 -0.000421512 -0.000155524 10 1 0.000251644 0.000150970 0.000189541 11 6 -0.001394216 0.000152762 -0.000274261 12 1 -0.000066086 0.000200824 0.000135924 13 6 0.000626834 0.001079017 0.001583194 14 1 -0.000542340 -0.000478938 -0.000522019 15 16 0.000538373 -0.000390057 0.000118839 16 8 -0.000471526 0.000273693 -0.000205738 17 8 -0.000447574 -0.000001979 -0.000195471 18 1 -0.000137366 0.000040182 0.000033040 19 1 -0.000106303 -0.000166783 0.000011148 ------------------------------------------------------------------- Cartesian Forces: Max 0.001583194 RMS 0.000688001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001574686 RMS 0.000465877 Search for a local minimum. Step number 92 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 91 92 DE= -1.44D-04 DEPred=-1.30D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 8.63D-01 DXNew= 3.4536D+00 2.5879D+00 Trust test= 1.10D+00 RLast= 8.63D-01 DXMaxT set to 2.59D+00 ITU= 1 1 1 1 0 0 0 0 -1 1 0 -1 0 0 0 0 0 1 0 0 ITU= 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 0 1 -1 -1 1 ITU= 1 1 0 0 0 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 0 ITU= 0 -1 0 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00011 0.00025 0.00038 0.00153 0.00393 Eigenvalues --- 0.00498 0.00609 0.00835 0.01117 0.01589 Eigenvalues --- 0.01701 0.01841 0.02032 0.02112 0.02175 Eigenvalues --- 0.02390 0.02531 0.02988 0.04158 0.04419 Eigenvalues --- 0.06368 0.07349 0.12348 0.13680 0.15214 Eigenvalues --- 0.15940 0.16005 0.16033 0.16095 0.18113 Eigenvalues --- 0.22568 0.24616 0.25241 0.30499 0.33403 Eigenvalues --- 0.33712 0.34031 0.35273 0.36566 0.37139 Eigenvalues --- 0.37208 0.37326 0.39306 0.41649 0.44498 Eigenvalues --- 0.46594 0.53688 0.59427 0.70002 0.76560 Eigenvalues --- 0.92265 En-DIIS/RFO-DIIS IScMMF= 0 using points: 92 91 90 89 88 RFO step: Lambda=-8.20208164D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.63371 0.12769 0.00526 0.00478 0.22856 Iteration 1 RMS(Cart)= 0.19411940 RMS(Int)= 0.02179190 Iteration 2 RMS(Cart)= 0.03928112 RMS(Int)= 0.00536626 Iteration 3 RMS(Cart)= 0.00066504 RMS(Int)= 0.00535400 Iteration 4 RMS(Cart)= 0.00000115 RMS(Int)= 0.00535400 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00535400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78615 0.00061 -0.00099 -0.00232 -0.00816 2.77799 R2 2.54408 -0.00082 0.00045 -0.00148 -0.00002 2.54407 R3 2.06867 -0.00032 0.00003 -0.00044 -0.00040 2.06827 R4 7.58716 0.00030 -0.19525 0.50988 0.31033 7.89749 R5 2.81196 -0.00095 -0.00023 -0.00956 -0.01686 2.79510 R6 2.53948 -0.00106 -0.00033 0.00185 0.00152 2.54100 R7 2.78643 -0.00157 -0.00107 -0.01275 -0.01531 2.77113 R8 2.54026 -0.00157 -0.00059 -0.00011 -0.00070 2.53956 R9 2.54675 -0.00042 0.00016 -0.00079 0.00034 2.54709 R10 2.05755 0.00034 0.00076 -0.00057 0.00019 2.05774 R11 12.92338 0.00005 -0.69225 0.94940 0.26239 13.18577 R12 2.75771 -0.00079 0.00042 -0.00345 -0.00113 2.75658 R13 2.05831 -0.00035 -0.00020 -0.00103 -0.00124 2.05707 R14 2.05734 -0.00022 -0.00002 -0.00057 -0.00059 2.05675 R15 2.04056 -0.00024 -0.00016 -0.00100 -0.00115 2.03941 R16 2.03972 -0.00017 -0.00002 -0.00188 -0.00190 2.03781 R17 2.04646 0.00088 -0.00116 0.00225 0.00109 2.04755 R18 2.03891 -0.00014 0.00014 -0.00068 -0.00054 2.03837 R19 2.65241 0.00052 0.00216 -0.00668 -0.00749 2.64493 R20 2.65901 -0.00015 0.00046 0.00064 0.00110 2.66011 A1 2.13021 -0.00046 -0.00177 0.00224 0.00246 2.13267 A2 2.00566 0.00157 0.00777 0.02494 0.04568 2.05134 A3 1.62982 0.00094 0.02728 0.15464 0.18394 1.81376 A4 2.14725 -0.00111 -0.00605 -0.02696 -0.04809 2.09916 A5 2.10924 -0.00048 -0.09629 -0.00718 -0.10288 2.00636 A6 0.90818 0.00012 0.07654 -0.16096 -0.09014 0.81804 A7 2.04345 -0.00004 0.00082 0.01731 0.00642 2.04986 A8 2.09411 0.00051 0.00052 -0.01389 -0.00777 2.08634 A9 2.14532 -0.00046 -0.00128 -0.00265 0.00160 2.14691 A10 2.03919 0.00026 0.00102 0.01116 0.00301 2.04220 A11 2.14377 -0.00014 -0.00088 -0.00313 0.00053 2.14430 A12 2.10021 -0.00012 -0.00018 -0.00794 -0.00360 2.09661 A13 2.13006 0.00000 -0.00153 0.00330 0.00086 2.13093 A14 2.04437 -0.00096 -0.00324 -0.00960 -0.02366 2.02072 A15 1.23110 0.00059 0.06900 -0.02930 0.03821 1.26931 A16 2.10869 0.00096 0.00478 0.00666 0.02259 2.13128 A17 1.11421 -0.00059 -0.02032 -0.07357 -0.09374 1.02047 A18 2.50887 0.00010 -0.07212 0.13510 0.06162 2.57049 A19 2.10744 0.00010 0.00030 0.00735 0.00216 2.10960 A20 2.12637 0.00027 0.00114 -0.00255 0.00133 2.12770 A21 2.04937 -0.00037 -0.00143 -0.00480 -0.00349 2.04588 A22 2.10435 0.00015 0.00099 -0.00352 -0.00780 2.09654 A23 2.12799 0.00019 0.00050 0.00541 0.00854 2.13653 A24 2.05085 -0.00035 -0.00149 -0.00188 -0.00074 2.05011 A25 2.15699 0.00007 0.00051 0.00148 0.00198 2.15898 A26 2.15263 -0.00001 0.00006 -0.00028 -0.00022 2.15241 A27 1.97355 -0.00006 -0.00058 -0.00117 -0.00175 1.97180 A28 2.14108 -0.00002 0.00175 -0.00493 -0.00318 2.13790 A29 2.16223 -0.00001 -0.00059 0.00191 0.00132 2.16355 A30 1.97987 0.00003 -0.00116 0.00302 0.00186 1.98173 A31 2.03823 0.00000 -0.04453 -0.03887 -0.09205 1.94618 A32 0.79105 0.00025 0.06259 -0.06230 -0.00428 0.78677 A33 2.42036 -0.00009 -0.00233 -0.03199 -0.04722 2.37314 A34 0.99493 0.00015 0.10118 -0.02135 0.08611 1.08105 D1 0.12326 -0.00011 -0.00337 -0.18996 -0.19383 -0.07056 D2 -2.99221 -0.00024 -0.00736 -0.22184 -0.23177 3.05920 D3 -3.03010 -0.00005 -0.00676 -0.17002 -0.17586 3.07723 D4 0.13761 -0.00017 -0.01075 -0.20190 -0.21380 -0.07619 D5 2.39258 -0.00021 -0.10549 -0.06401 -0.15853 2.23404 D6 -0.72290 -0.00034 -0.10949 -0.09589 -0.19648 -0.91938 D7 -0.01458 0.00008 0.00349 0.01765 0.02213 0.00755 D8 3.12850 0.00020 0.00218 0.01700 0.01721 -3.13748 D9 3.13974 -0.00001 0.00699 -0.00429 0.00303 -3.14041 D10 -0.00037 0.00010 0.00568 -0.00494 -0.00188 -0.00225 D11 -2.05783 -0.00042 0.04868 -0.21557 -0.15713 -2.21496 D12 1.08525 -0.00031 0.04737 -0.21622 -0.16205 0.92320 D13 -2.42893 0.00049 0.13161 -0.22667 -0.09750 -2.52643 D14 1.53030 0.00068 0.11757 -0.23000 -0.11753 1.41277 D15 -0.14457 0.00039 0.10325 -0.09793 -0.00615 -0.15071 D16 -2.46852 0.00058 0.08921 -0.10126 -0.02618 -2.49470 D17 1.77230 -0.00073 0.15436 -0.18594 -0.02020 1.75210 D18 -0.55165 -0.00055 0.14031 -0.18927 -0.04023 -0.59189 D19 -0.16845 0.00005 0.00051 0.27351 0.27407 0.10562 D20 2.96864 -0.00007 -0.00360 0.29631 0.29114 -3.02341 D21 2.94620 0.00020 0.00465 0.30624 0.31329 -3.02370 D22 -0.19991 0.00008 0.00054 0.32904 0.33036 0.13045 D23 -0.02289 0.00019 0.00190 0.03929 0.04212 0.01923 D24 3.12192 0.00009 0.00164 0.03836 0.04093 -3.12033 D25 -3.13678 0.00005 -0.00236 0.00518 0.00190 -3.13488 D26 0.00803 -0.00005 -0.00261 0.00425 0.00071 0.00874 D27 0.11746 -0.00001 0.00179 -0.20644 -0.20349 -0.08603 D28 -3.03542 -0.00007 0.00221 -0.17072 -0.16815 3.07961 D29 -0.57001 0.00019 -0.04735 -0.03038 -0.08682 -0.65683 D30 -3.01974 0.00010 0.00580 -0.22865 -0.22008 3.04336 D31 0.11056 0.00004 0.00622 -0.19292 -0.18474 -0.07418 D32 2.57597 0.00030 -0.04335 -0.05258 -0.10341 2.47256 D33 -0.01366 0.00001 0.00205 0.01347 0.01640 0.00275 D34 3.13419 0.00015 0.00236 0.00720 0.01044 -3.13855 D35 3.12327 -0.00011 -0.00219 0.03708 0.03401 -3.12591 D36 -0.01207 0.00003 -0.00188 0.03082 0.02805 0.01598 D37 -0.00893 0.00003 -0.00182 0.03500 0.03278 0.02386 D38 3.13154 -0.00010 -0.00152 0.03169 0.03094 -3.12070 D39 -3.13882 0.00010 -0.00222 -0.00192 -0.00449 3.13988 D40 0.00165 -0.00003 -0.00192 -0.00523 -0.00633 -0.00468 D41 0.72073 0.00025 0.09126 -0.13370 -0.04672 0.67400 D42 -2.42199 0.00012 0.09156 -0.13701 -0.04856 -2.47055 D43 0.22956 0.00011 0.04660 -0.09710 -0.04931 0.18025 D44 -2.26942 0.00014 0.10277 -0.23211 -0.12502 -2.39444 D45 2.14310 -0.00073 0.09983 -0.13705 -0.02534 2.11776 D46 -0.04657 -0.00004 -0.00085 0.06632 0.06440 0.01783 D47 3.09360 -0.00015 0.00040 0.06695 0.06908 -3.12050 D48 3.09610 0.00008 -0.00114 0.06949 0.06615 -3.12094 D49 -0.04692 -0.00002 0.00011 0.07012 0.07084 0.02392 D50 0.39323 -0.00023 -0.00249 -0.06445 -0.05491 0.33832 D51 1.29695 0.00017 0.04525 -0.19283 -0.14158 1.15537 Item Value Threshold Converged? Maximum Force 0.001575 0.000450 NO RMS Force 0.000466 0.000300 NO Maximum Displacement 0.989314 0.001800 NO RMS Displacement 0.221103 0.001200 NO Predicted change in Energy=-3.136504D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.368778 0.081539 -0.448733 2 6 0 0.050484 -0.258782 -0.272899 3 6 0 0.926693 0.765179 0.336613 4 6 0 0.279879 1.981556 0.839043 5 6 0 -1.036703 2.214957 0.669141 6 6 0 -1.888666 1.241192 -0.004501 7 1 0 -2.005531 -0.650339 -0.955476 8 1 0 0.934631 2.694800 1.337350 9 1 0 -1.510052 3.127725 1.026563 10 1 0 -2.939603 1.495186 -0.129412 11 6 0 2.259991 0.623484 0.427420 12 1 0 2.796532 -0.239674 0.064412 13 6 0 0.493469 -1.470566 -0.651570 14 1 0 -0.154655 -2.212317 -1.102954 15 16 0 -2.112328 -0.756495 -4.474934 16 8 0 -3.023271 0.150741 -5.028184 17 8 0 -2.036877 -1.524029 -3.297337 18 1 0 1.513782 -1.801652 -0.538212 19 1 0 2.905471 1.363780 0.872600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470047 0.000000 3 C 2.520579 1.479102 0.000000 4 C 2.826040 2.511603 1.466417 0.000000 5 C 2.431335 2.861608 2.463201 1.347862 0.000000 6 C 1.346262 2.466224 2.875621 2.441781 1.458717 7 H 1.094481 2.201460 3.503016 3.920493 3.433356 8 H 3.914705 3.478256 2.173701 1.088911 2.136097 9 H 3.387581 3.948709 3.463435 2.133711 1.088556 10 H 2.137254 3.469526 3.962113 3.396988 2.185587 11 C 3.772176 2.480073 1.343877 2.436110 3.668706 12 H 4.209073 2.766753 2.140121 3.444917 4.591797 13 C 2.432722 1.344638 2.482487 3.766258 4.203426 14 H 2.676542 2.132457 3.479533 4.642062 4.849649 15 S 4.179171 4.752112 5.890851 6.438783 6.037219 16 O 4.869651 5.677006 6.690351 6.977609 6.377065 17 O 3.337476 3.886534 5.218123 5.896280 5.541960 18 H 3.444353 2.142914 2.774637 4.210939 4.908750 19 H 4.653952 3.477906 2.135689 2.697500 4.038147 6 7 8 9 10 6 C 0.000000 7 H 2.120353 0.000000 8 H 3.447397 5.009147 0.000000 9 H 2.182990 4.295083 2.502097 0.000000 10 H 1.088387 2.481561 4.312790 2.458674 0.000000 11 C 4.216571 4.661513 2.622003 4.565459 5.301481 12 H 4.914142 4.926319 3.701106 5.550836 5.995878 13 C 3.667001 2.647666 4.636885 5.289093 4.566653 14 H 4.017477 2.426370 5.587613 5.906606 4.738069 15 S 4.901587 3.522679 7.414718 6.761388 4.963670 16 O 5.264390 4.273695 7.915633 6.914638 5.080600 17 O 4.302462 2.499726 6.936043 6.372791 4.468369 18 H 4.595693 3.726285 4.906243 5.990897 5.555978 19 H 4.875252 5.613954 2.423183 4.757315 5.931795 11 12 13 14 15 11 C 0.000000 12 H 1.079210 0.000000 13 C 2.944463 2.707734 0.000000 14 H 4.026701 3.736785 1.083516 0.000000 15 S 6.712272 6.705943 4.681687 4.161989 0.000000 16 O 7.609202 7.743194 5.843872 5.405592 1.399635 17 O 6.078544 6.026007 3.661365 2.971837 1.407671 18 H 2.714877 2.109117 1.078659 1.808662 5.453330 19 H 1.078364 1.798917 4.021737 5.104474 7.633479 16 17 18 19 16 O 0.000000 17 O 2.602626 0.000000 18 H 6.675068 4.505221 0.000000 19 H 8.452260 7.081992 3.734588 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.588615 -0.474903 0.903061 2 6 0 -1.341518 0.696285 0.431367 3 6 0 -2.569017 0.446223 -0.355054 4 6 0 -3.006089 -0.947764 -0.482118 5 6 0 -2.278600 -1.973422 0.003182 6 6 0 -1.024960 -1.733682 0.709415 7 1 0 0.352193 -0.292251 1.431650 8 1 0 -3.943621 -1.103526 -1.013625 9 1 0 -2.596501 -3.008395 -0.109617 10 1 0 -0.472352 -2.603187 1.060372 11 6 0 -3.266211 1.428676 -0.950631 12 1 0 -2.989332 2.470840 -0.906759 13 6 0 -0.905739 1.931283 0.736207 14 1 0 -0.001804 2.104961 1.307822 15 16 0 3.318641 0.255062 -0.387661 16 8 0 3.965994 -0.928968 -0.759127 17 8 0 2.535585 0.681611 0.701566 18 1 0 -1.411640 2.838014 0.443962 19 1 0 -4.163334 1.255237 -1.523307 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6547283 0.4031428 0.3565377 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 311.7536698906 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999000 0.041100 0.003349 -0.017273 Ang= 5.12 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) = -0.141669214997E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004865643 0.000840892 -0.000863043 2 6 -0.001517058 -0.006355862 -0.002685025 3 6 0.004211132 -0.000993907 0.000470951 4 6 -0.002396190 0.004327494 0.000059000 5 6 0.000184960 0.000950970 0.001281487 6 6 0.001708831 0.002225721 0.000744852 7 1 0.002302494 -0.001705985 -0.000676674 8 1 -0.000945213 0.001215895 0.000899370 9 1 -0.000008021 0.000047442 0.000235779 10 1 0.000246720 -0.000299255 0.000137355 11 6 0.000725844 -0.000544862 -0.000059085 12 1 0.000051013 -0.000113735 -0.000014388 13 6 -0.000824416 0.000063524 -0.000314313 14 1 0.000741692 0.000054239 0.000024946 15 16 0.003210640 -0.003943758 0.003470413 16 8 -0.004247547 0.005138514 -0.004183519 17 8 0.001058084 -0.001082720 0.001446052 18 1 0.000005015 -0.000093597 -0.000103485 19 1 0.000357661 0.000268990 0.000129326 ------------------------------------------------------------------- Cartesian Forces: Max 0.006355862 RMS 0.002086669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006950138 RMS 0.001229686 Search for a local minimum. Step number 93 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 93 92 DE= 6.75D-04 DEPred=-3.14D-04 R=-2.15D+00 Trust test=-2.15D+00 RLast= 1.08D+00 DXMaxT set to 1.29D+00 ITU= -1 1 1 1 1 0 0 0 0 -1 1 0 -1 0 0 0 0 0 1 0 ITU= 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 0 1 -1 -1 ITU= 1 1 1 0 0 0 1 1 1 1 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 ITU= 0 0 -1 0 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.80209. Iteration 1 RMS(Cart)= 0.16444395 RMS(Int)= 0.01037400 Iteration 2 RMS(Cart)= 0.01855985 RMS(Int)= 0.00050428 Iteration 3 RMS(Cart)= 0.00012559 RMS(Int)= 0.00049791 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00049791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77799 0.00095 0.00655 0.00000 0.00675 2.78473 R2 2.54407 0.00251 0.00001 0.00000 -0.00026 2.54380 R3 2.06827 0.00011 0.00032 0.00000 0.00032 2.06859 R4 7.89749 -0.00194 -0.24891 0.00000 -0.24972 7.64776 R5 2.79510 0.00464 0.01353 0.00000 0.01367 2.80877 R6 2.54100 0.00006 -0.00122 0.00000 -0.00122 2.53978 R7 2.77113 0.00616 0.01228 0.00000 0.01226 2.78339 R8 2.53956 0.00117 0.00056 0.00000 0.00056 2.54012 R9 2.54709 -0.00109 -0.00027 0.00000 -0.00067 2.54642 R10 2.05774 0.00064 -0.00016 0.00000 -0.00016 2.05759 R11 13.18577 0.00132 -0.21046 0.00000 -0.20968 12.97609 R12 2.75658 0.00040 0.00091 0.00000 0.00025 2.75682 R13 2.05707 0.00012 0.00099 0.00000 0.00099 2.05807 R14 2.05675 -0.00032 0.00047 0.00000 0.00047 2.05723 R15 2.03941 0.00012 0.00092 0.00000 0.00092 2.04034 R16 2.03781 0.00045 0.00153 0.00000 0.00153 2.03934 R17 2.04755 -0.00049 -0.00087 0.00000 -0.00087 2.04667 R18 2.03837 0.00002 0.00043 0.00000 0.00043 2.03880 R19 2.64493 0.00695 0.00601 0.00000 0.00554 2.65047 R20 2.66011 0.00186 -0.00088 0.00000 -0.00088 2.65923 A1 2.13267 0.00054 -0.00197 0.00000 -0.00142 2.13125 A2 2.05134 -0.00210 -0.03664 0.00000 -0.03787 2.01347 A3 1.81376 -0.00130 -0.14754 0.00000 -0.14836 1.66540 A4 2.09916 0.00156 0.03857 0.00000 0.03928 2.13843 A5 2.00636 0.00070 0.08252 0.00000 0.08282 2.08918 A6 0.81804 -0.00006 0.07230 0.00000 0.07316 0.89120 A7 2.04986 -0.00167 -0.00515 0.00000 -0.00363 2.04623 A8 2.08634 0.00102 0.00623 0.00000 0.00553 2.09187 A9 2.14691 0.00065 -0.00128 0.00000 -0.00200 2.14492 A10 2.04220 -0.00026 -0.00241 0.00000 -0.00125 2.04095 A11 2.14430 -0.00030 -0.00043 0.00000 -0.00100 2.14330 A12 2.09661 0.00056 0.00289 0.00000 0.00232 2.09893 A13 2.13093 0.00050 -0.00069 0.00000 0.00032 2.13125 A14 2.02072 0.00008 0.01898 0.00000 0.01904 2.03975 A15 1.26931 0.00049 -0.03065 0.00000 -0.03025 1.23906 A16 2.13128 -0.00057 -0.01812 0.00000 -0.01910 2.11218 A17 1.02047 0.00022 0.07519 0.00000 0.07517 1.09564 A18 2.57049 -0.00022 -0.04942 0.00000 -0.04949 2.52100 A19 2.10960 -0.00076 -0.00173 0.00000 -0.00150 2.10810 A20 2.12770 0.00029 -0.00107 0.00000 -0.00118 2.12652 A21 2.04588 0.00047 0.00280 0.00000 0.00268 2.04856 A22 2.09654 0.00167 0.00626 0.00000 0.00664 2.10319 A23 2.13653 -0.00100 -0.00685 0.00000 -0.00704 2.12949 A24 2.05011 -0.00067 0.00059 0.00000 0.00040 2.05051 A25 2.15898 -0.00008 -0.00159 0.00000 -0.00159 2.15739 A26 2.15241 0.00015 0.00018 0.00000 0.00018 2.15259 A27 1.97180 -0.00007 0.00140 0.00000 0.00141 1.97320 A28 2.13790 0.00065 0.00255 0.00000 0.00255 2.14045 A29 2.16355 -0.00020 -0.00106 0.00000 -0.00106 2.16249 A30 1.98173 -0.00045 -0.00149 0.00000 -0.00149 1.98024 A31 1.94618 -0.00050 0.07383 0.00000 0.07317 2.01935 A32 0.78677 0.00015 0.00343 0.00000 0.00442 0.79119 A33 2.37314 0.00015 0.03787 0.00000 0.03827 2.41142 A34 1.08105 0.00042 -0.06907 0.00000 -0.06910 1.01194 D1 -0.07056 0.00004 0.15547 0.00000 0.15572 0.08516 D2 3.05920 0.00014 0.18590 0.00000 0.18632 -3.03766 D3 3.07723 -0.00024 0.14106 0.00000 0.14094 -3.06502 D4 -0.07619 -0.00014 0.17149 0.00000 0.17153 0.09534 D5 2.23404 0.00016 0.12716 0.00000 0.12574 2.35979 D6 -0.91938 0.00026 0.15759 0.00000 0.15634 -0.76304 D7 0.00755 -0.00005 -0.01775 0.00000 -0.01796 -0.01041 D8 -3.13748 -0.00005 -0.01381 0.00000 -0.01384 3.13187 D9 -3.14041 0.00022 -0.00243 0.00000 -0.00239 3.14038 D10 -0.00225 0.00022 0.00151 0.00000 0.00173 -0.00052 D11 -2.21496 0.00064 0.12603 0.00000 0.12582 -2.08915 D12 0.92320 0.00064 0.12998 0.00000 0.12994 1.05314 D13 -2.52643 -0.00049 0.07820 0.00000 0.07838 -2.44804 D14 1.41277 -0.00115 0.09427 0.00000 0.09435 1.50712 D15 -0.15071 -0.00036 0.00493 0.00000 0.00612 -0.14459 D16 -2.49470 -0.00102 0.02100 0.00000 0.02209 -2.47261 D17 1.75210 0.00121 0.01621 0.00000 0.01556 1.76766 D18 -0.59189 0.00054 0.03227 0.00000 0.03153 -0.56036 D19 0.10562 -0.00021 -0.21983 0.00000 -0.22001 -0.11438 D20 -3.02341 -0.00017 -0.23352 0.00000 -0.23356 3.02622 D21 -3.02370 -0.00032 -0.25129 0.00000 -0.25167 3.00782 D22 0.13045 -0.00027 -0.26498 0.00000 -0.26521 -0.13476 D23 0.01923 0.00009 -0.03378 0.00000 -0.03385 -0.01462 D24 -3.12033 -0.00010 -0.03283 0.00000 -0.03289 3.12996 D25 -3.13488 0.00018 -0.00153 0.00000 -0.00146 -3.13634 D26 0.00874 -0.00001 -0.00057 0.00000 -0.00050 0.00824 D27 -0.08603 0.00028 0.16322 0.00000 0.16326 0.07722 D28 3.07961 -0.00014 0.13487 0.00000 0.13492 -3.06865 D29 -0.65683 -0.00018 0.06963 0.00000 0.06988 -0.58695 D30 3.04336 0.00023 0.17653 0.00000 0.17642 -3.06341 D31 -0.07418 -0.00019 0.14818 0.00000 0.14808 0.07390 D32 2.47256 -0.00023 0.08294 0.00000 0.08304 2.55560 D33 0.00275 -0.00005 -0.01316 0.00000 -0.01324 -0.01049 D34 -3.13855 -0.00006 -0.00838 0.00000 -0.00846 3.13618 D35 -3.12591 0.00000 -0.02728 0.00000 -0.02720 3.13008 D36 0.01598 -0.00001 -0.02249 0.00000 -0.02241 -0.00643 D37 0.02386 -0.00035 -0.02629 0.00000 -0.02632 -0.00247 D38 -3.12070 -0.00031 -0.02482 0.00000 -0.02498 3.13750 D39 3.13988 0.00011 0.00360 0.00000 0.00371 -3.13960 D40 -0.00468 0.00015 0.00508 0.00000 0.00505 0.00037 D41 0.67400 0.00021 0.03747 0.00000 0.03825 0.71225 D42 -2.47055 0.00025 0.03895 0.00000 0.03959 -2.43096 D43 0.18025 0.00060 0.03955 0.00000 0.03938 0.21963 D44 -2.39444 0.00077 0.10028 0.00000 0.10001 -2.29443 D45 2.11776 0.00144 0.02032 0.00000 0.01971 2.13747 D46 0.01783 0.00026 -0.05165 0.00000 -0.05147 -0.03364 D47 -3.12050 0.00026 -0.05541 0.00000 -0.05539 3.10729 D48 -3.12094 0.00022 -0.05306 0.00000 -0.05274 3.10951 D49 0.02392 0.00022 -0.05682 0.00000 -0.05667 -0.03275 D50 0.33832 0.00007 0.04404 0.00000 0.04334 0.38166 D51 1.15537 -0.00029 0.11356 0.00000 0.11284 1.26821 Item Value Threshold Converged? Maximum Force 0.006950 0.000450 NO RMS Force 0.001230 0.000300 NO Maximum Displacement 0.802351 0.001800 NO RMS Displacement 0.177152 0.001200 NO Predicted change in Energy=-2.452555D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.432019 0.096954 -0.379740 2 6 0 0.007297 -0.217705 -0.349570 3 6 0 0.903128 0.758432 0.324105 4 6 0 0.295568 2.023554 0.771078 5 6 0 -1.026525 2.260656 0.663269 6 6 0 -1.920031 1.260736 0.088772 7 1 0 -2.072029 -0.676465 -0.816172 8 1 0 0.965619 2.766400 1.200916 9 1 0 -1.471673 3.196311 0.998666 10 1 0 -2.982665 1.495180 0.057555 11 6 0 2.210592 0.524701 0.530777 12 1 0 2.708842 -0.386435 0.235264 13 6 0 0.459484 -1.338944 -0.936652 14 1 0 -0.196567 -2.045096 -1.430566 15 16 0 -1.953985 -0.873614 -4.273831 16 8 0 -2.803310 -0.028351 -5.002787 17 8 0 -1.975749 -1.591690 -3.063825 18 1 0 1.498754 -1.627447 -0.962798 19 1 0 2.869737 1.229103 1.014468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473618 0.000000 3 C 2.527026 1.486336 0.000000 4 C 2.832089 2.522339 1.472904 0.000000 5 C 2.435960 2.870001 2.468860 1.347506 0.000000 6 C 1.346123 2.468304 2.877136 2.440555 1.458848 7 H 1.094652 2.179856 3.494384 3.926192 3.450870 8 H 3.920852 3.496751 2.191948 1.088829 2.124495 9 H 3.392284 3.957347 3.469577 2.133142 1.089081 10 H 2.133252 3.469812 3.963992 3.396337 2.186166 11 C 3.778971 2.486098 1.344175 2.443690 3.675598 12 H 4.214098 2.769268 2.139911 3.452395 4.598179 13 C 2.439208 1.343992 2.487029 3.774865 4.210117 14 H 2.686811 2.132949 3.485394 4.652241 4.859267 15 S 4.047023 4.435839 5.653997 6.237402 5.921045 16 O 4.823765 5.439467 6.537009 6.866650 6.364016 17 O 3.217370 3.631457 5.028824 5.738933 5.443603 18 H 3.450064 2.141930 2.775484 4.217083 4.913092 19 H 4.661618 3.485314 2.136746 2.704946 4.045776 6 7 8 9 10 6 C 0.000000 7 H 2.143543 0.000000 8 H 3.439602 5.014904 0.000000 9 H 2.185265 4.318849 2.483168 0.000000 10 H 1.088637 2.511713 4.302583 2.462242 0.000000 11 C 4.218904 4.647355 2.650331 4.573346 5.304308 12 H 4.915394 4.903709 3.729836 5.558377 5.997108 13 C 3.670411 2.619532 4.656094 5.295598 4.568270 14 H 4.025821 2.401663 5.605878 5.916030 4.744512 15 S 4.856841 3.465286 7.193513 6.678034 5.042844 16 O 5.325965 4.299136 7.778264 6.941840 5.287758 17 O 4.251859 2.428754 6.769978 6.299434 4.503960 18 H 4.597335 3.698155 4.926640 5.994949 5.556530 19 H 4.878502 5.603881 2.454324 4.766340 5.936083 11 12 13 14 15 11 C 0.000000 12 H 1.079699 0.000000 13 C 2.948372 2.709294 0.000000 14 H 4.030526 3.737319 1.083054 0.000000 15 S 6.510241 6.504709 4.144650 3.541898 0.000000 16 O 7.487684 7.612439 5.375587 4.860363 1.402569 17 O 5.909798 5.855085 3.243316 2.457356 1.407203 18 H 2.714631 2.107078 1.078888 1.807582 4.842789 19 H 1.079172 1.800836 4.026295 5.108894 7.460283 16 17 18 19 16 O 0.000000 17 O 2.624588 0.000000 18 H 6.114440 4.060512 0.000000 19 H 8.364927 6.933114 3.734843 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585673 -0.595276 0.924391 2 6 0 -1.184871 0.650971 0.415097 3 6 0 -2.480647 0.538441 -0.304275 4 6 0 -2.977845 -0.821390 -0.574647 5 6 0 -2.344794 -1.919594 -0.117518 6 6 0 -1.123343 -1.803195 0.671626 7 1 0 0.328523 -0.469552 1.513205 8 1 0 -3.890705 -0.903782 -1.162393 9 1 0 -2.718431 -2.922955 -0.316916 10 1 0 -0.674354 -2.723479 1.041242 11 6 0 -3.188747 1.609902 -0.700975 12 1 0 -2.880859 2.629247 -0.522396 13 6 0 -0.547428 1.820877 0.592015 14 1 0 0.399094 1.897450 1.112819 15 16 0 3.165089 0.236058 -0.348034 16 8 0 3.882107 -0.847236 -0.876766 17 8 0 2.423371 0.537790 0.809132 18 1 0 -0.920633 2.769123 0.237687 19 1 0 -4.127791 1.538186 -1.227915 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6943011 0.4284687 0.3763768 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 314.3040319267 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.008162 0.000486 -0.003546 Ang= 1.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999360 -0.032879 -0.002876 0.013758 Ang= -4.10 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) = -0.149064948326E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000574556 -0.001059844 -0.000139796 2 6 0.000770026 -0.000399488 -0.000618087 3 6 0.001216635 0.000465672 0.000157037 4 6 -0.001395751 0.000551711 -0.000095452 5 6 -0.000091195 -0.000225531 -0.000137903 6 6 -0.000139284 -0.000121075 -0.000047100 7 1 -0.000786337 0.000983208 -0.000023129 8 1 0.001006055 -0.000352103 0.000151227 9 1 -0.000121216 -0.000291598 -0.000077036 10 1 0.000212961 0.000060121 0.000168260 11 6 -0.000834258 0.000077488 -0.000093988 12 1 -0.000012917 0.000118626 0.000120279 13 6 0.000063899 0.000645460 0.000971256 14 1 -0.000347643 -0.000249879 -0.000587367 15 16 0.001214124 -0.001247506 0.001152162 16 8 -0.001267550 0.001290925 -0.001240345 17 8 0.000023237 -0.000147215 0.000334712 18 1 -0.000082451 -0.000009753 -0.000030753 19 1 -0.000002890 -0.000089220 0.000036021 ------------------------------------------------------------------- Cartesian Forces: Max 0.001395751 RMS 0.000615380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002049781 RMS 0.000319811 Search for a local minimum. Step number 94 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 92 94 ITU= 0 -1 1 1 1 1 0 0 0 0 -1 1 0 -1 0 0 0 0 0 1 ITU= 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 0 1 -1 ITU= -1 1 1 1 0 0 0 1 1 1 1 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 ITU= 0 0 0 -1 0 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00012 0.00033 0.00047 0.00209 0.00397 Eigenvalues --- 0.00507 0.00838 0.01101 0.01372 0.01600 Eigenvalues --- 0.01711 0.01838 0.02038 0.02121 0.02190 Eigenvalues --- 0.02419 0.02544 0.02985 0.04173 0.04398 Eigenvalues --- 0.06354 0.07213 0.12344 0.13719 0.15217 Eigenvalues --- 0.15954 0.16007 0.16033 0.16096 0.18144 Eigenvalues --- 0.22602 0.24685 0.25505 0.31187 0.33401 Eigenvalues --- 0.33717 0.34027 0.35697 0.36861 0.37145 Eigenvalues --- 0.37217 0.37234 0.39936 0.42054 0.44448 Eigenvalues --- 0.46645 0.54641 0.59477 0.70298 0.76629 Eigenvalues --- 0.92494 RFO step: Lambda=-1.54587762D-04 EMin= 1.18308829D-04 Quartic linear search produced a step of -0.14653. Iteration 1 RMS(Cart)= 0.07609814 RMS(Int)= 0.00119774 Iteration 2 RMS(Cart)= 0.00230554 RMS(Int)= 0.00024350 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00024350 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78473 0.00033 0.00021 0.00142 0.00188 2.78661 R2 2.54380 -0.00016 0.00004 0.00007 0.00004 2.54385 R3 2.06859 -0.00023 0.00001 -0.00068 -0.00067 2.06792 R4 7.64776 -0.00046 -0.00888 0.05485 0.04632 7.69408 R5 2.80877 0.00030 0.00047 0.00342 0.00422 2.81299 R6 2.53978 -0.00060 -0.00004 -0.00285 -0.00289 2.53688 R7 2.78339 -0.00006 0.00045 0.00056 0.00107 2.78446 R8 2.54012 -0.00084 0.00002 -0.00229 -0.00227 2.53785 R9 2.54642 -0.00021 0.00005 -0.00233 -0.00222 2.54420 R10 2.05759 0.00044 -0.00001 0.00086 0.00085 2.05844 R11 12.97609 0.00026 -0.00772 0.21676 0.20863 13.18472 R12 2.75682 -0.00046 0.00013 -0.00164 -0.00154 2.75529 R13 2.05807 -0.00022 0.00004 -0.00105 -0.00102 2.05705 R14 2.05723 -0.00020 0.00002 -0.00075 -0.00073 2.05649 R15 2.04034 -0.00014 0.00003 -0.00049 -0.00046 2.03988 R16 2.03934 -0.00004 0.00006 -0.00005 0.00001 2.03934 R17 2.04667 0.00064 -0.00003 0.00233 0.00230 2.04898 R18 2.03880 -0.00008 0.00002 -0.00047 -0.00045 2.03835 R19 2.65047 0.00205 0.00028 0.00297 0.00359 2.65406 R20 2.65923 0.00036 -0.00003 -0.00125 -0.00129 2.65794 A1 2.13125 -0.00003 -0.00015 -0.00426 -0.00500 2.12625 A2 2.01347 0.00061 -0.00114 0.01471 0.01390 2.02737 A3 1.66540 0.00004 -0.00521 0.02398 0.01915 1.68455 A4 2.13843 -0.00058 0.00129 -0.01049 -0.00896 2.12948 A5 2.08918 0.00003 0.00294 0.00421 0.00703 2.09620 A6 0.89120 0.00001 0.00249 -0.03354 -0.03107 0.86013 A7 2.04623 -0.00029 -0.00041 -0.00157 -0.00256 2.04367 A8 2.09187 -0.00009 0.00033 0.00108 0.00170 2.09357 A9 2.14492 0.00039 0.00006 0.00059 0.00094 2.14585 A10 2.04095 0.00003 -0.00026 -0.00103 -0.00211 2.03885 A11 2.14330 0.00007 0.00007 -0.00118 -0.00074 2.14256 A12 2.09893 -0.00010 0.00019 0.00221 0.00277 2.10170 A13 2.13125 0.00009 -0.00017 -0.00413 -0.00484 2.12641 A14 2.03975 -0.00068 0.00068 -0.00661 -0.00540 2.03435 A15 1.23906 0.00031 -0.00117 0.01308 0.01108 1.25015 A16 2.11218 0.00059 -0.00051 0.01074 0.01023 2.12241 A17 1.09564 -0.00019 0.00272 -0.02658 -0.02359 1.07205 A18 2.52100 0.00007 -0.00178 0.01786 0.01624 2.53724 A19 2.10810 -0.00004 -0.00010 0.00282 0.00282 2.11093 A20 2.12652 0.00025 -0.00002 0.00015 0.00008 2.12660 A21 2.04856 -0.00021 0.00012 -0.00297 -0.00290 2.04566 A22 2.10319 0.00024 0.00017 0.00140 0.00153 2.10471 A23 2.12949 0.00005 -0.00022 0.00135 0.00116 2.13064 A24 2.05051 -0.00029 0.00005 -0.00276 -0.00268 2.04783 A25 2.15739 0.00007 -0.00006 0.00086 0.00080 2.15819 A26 2.15259 0.00002 0.00001 0.00047 0.00047 2.15306 A27 1.97320 -0.00009 0.00005 -0.00135 -0.00131 1.97190 A28 2.14045 -0.00003 0.00009 -0.00102 -0.00095 2.13950 A29 2.16249 0.00006 -0.00004 0.00092 0.00087 2.16336 A30 1.98024 -0.00003 -0.00005 0.00013 0.00006 1.98029 A31 2.01935 -0.00011 0.00277 0.01391 0.01716 2.03651 A32 0.79119 0.00006 -0.00002 -0.01155 -0.01173 0.77946 A33 2.41142 -0.00003 0.00131 0.00376 0.00556 2.41698 A34 1.01194 0.00008 -0.00249 -0.01555 -0.01841 0.99353 D1 0.08516 0.00004 0.00558 0.04896 0.05446 0.13962 D2 -3.03766 -0.00001 0.00666 0.04294 0.04954 -2.98812 D3 -3.06502 -0.00005 0.00512 0.04408 0.04911 -3.01591 D4 0.09534 -0.00009 0.00619 0.03806 0.04420 0.13954 D5 2.35979 0.00009 0.00480 0.07352 0.07820 2.43798 D6 -0.76304 0.00005 0.00588 0.06750 0.07328 -0.68975 D7 -0.01041 -0.00002 -0.00061 0.00003 -0.00057 -0.01099 D8 3.13187 0.00004 -0.00049 0.00143 0.00095 3.13282 D9 3.14038 0.00007 -0.00009 0.00513 0.00498 -3.13783 D10 -0.00052 0.00012 0.00002 0.00654 0.00650 0.00598 D11 -2.08915 -0.00008 0.00459 -0.03721 -0.03276 -2.12191 D12 1.05314 -0.00003 0.00470 -0.03581 -0.03124 1.02190 D13 -2.44804 0.00028 0.00280 -0.00811 -0.00497 -2.45302 D14 1.50712 0.00024 0.00340 -0.00404 -0.00047 1.50665 D15 -0.14459 0.00029 0.00000 0.00943 0.00979 -0.13480 D16 -2.47261 0.00026 0.00060 0.01350 0.01429 -2.45832 D17 1.76766 -0.00049 0.00068 -0.01789 -0.01710 1.75056 D18 -0.56036 -0.00053 0.00128 -0.01383 -0.01260 -0.57296 D19 -0.11438 -0.00005 -0.00792 -0.07138 -0.07936 -0.19375 D20 3.02622 -0.00012 -0.00844 -0.08295 -0.09142 2.93480 D21 3.00782 0.00000 -0.00903 -0.06515 -0.07428 2.93354 D22 -0.13476 -0.00008 -0.00955 -0.07672 -0.08634 -0.22110 D23 -0.01462 0.00031 -0.00121 0.01261 0.01138 -0.00324 D24 3.12996 0.00001 -0.00118 0.00133 0.00014 3.13009 D25 -3.13634 0.00027 -0.00006 0.00625 0.00620 -3.13013 D26 0.00824 -0.00003 -0.00003 -0.00502 -0.00504 0.00320 D27 0.07722 0.00005 0.00590 0.04947 0.05532 0.13254 D28 -3.06865 -0.00007 0.00487 0.04817 0.05308 -3.01558 D29 -0.58695 0.00007 0.00248 0.07266 0.07506 -0.51189 D30 -3.06341 0.00012 0.00640 0.06073 0.06708 -2.99633 D31 0.07390 0.00000 0.00537 0.05943 0.06484 0.13874 D32 2.55560 0.00014 0.00298 0.08392 0.08682 2.64242 D33 -0.01049 -0.00001 -0.00046 -0.00129 -0.00175 -0.01224 D34 3.13618 0.00010 -0.00029 0.00376 0.00347 3.13965 D35 3.13008 -0.00009 -0.00100 -0.01323 -0.01423 3.11585 D36 -0.00643 0.00002 -0.00082 -0.00819 -0.00901 -0.01545 D37 -0.00247 -0.00001 -0.00095 -0.00058 -0.00153 -0.00399 D38 3.13750 -0.00010 -0.00087 -0.00264 -0.00343 3.13407 D39 -3.13960 0.00012 0.00011 0.00081 0.00087 -3.13873 D40 0.00037 0.00003 0.00019 -0.00125 -0.00104 -0.00067 D41 0.71225 0.00014 0.00124 -0.01051 -0.00970 0.70255 D42 -2.43096 0.00006 0.00131 -0.01257 -0.01161 -2.44257 D43 0.21963 0.00032 0.00146 -0.02207 -0.02122 0.19841 D44 -2.29443 0.00033 0.00367 -0.03175 -0.02858 -2.32301 D45 2.13747 -0.00043 0.00082 -0.01315 -0.01262 2.12485 D46 -0.03364 -0.00001 -0.00189 -0.02600 -0.02795 -0.06159 D47 3.10729 -0.00006 -0.00201 -0.02734 -0.02940 3.07789 D48 3.10951 0.00007 -0.00196 -0.02404 -0.02613 3.08337 D49 -0.03275 0.00002 -0.00208 -0.02538 -0.02758 -0.06033 D50 0.38166 -0.00011 0.00170 -0.01605 -0.01440 0.36727 D51 1.26821 -0.00013 0.00421 -0.02018 -0.01592 1.25229 Item Value Threshold Converged? Maximum Force 0.002050 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.287116 0.001800 NO RMS Displacement 0.077010 0.001200 NO Predicted change in Energy=-8.584297D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408863 0.108048 -0.396983 2 6 0 0.034942 -0.191299 -0.379720 3 6 0 0.915965 0.760438 0.350923 4 6 0 0.311411 2.036476 0.772064 5 6 0 -1.008060 2.272790 0.646530 6 6 0 -1.899093 1.267893 0.078983 7 1 0 -2.055773 -0.660551 -0.830862 8 1 0 0.986347 2.778435 1.196907 9 1 0 -1.455943 3.212777 0.963945 10 1 0 -2.962929 1.496395 0.060948 11 6 0 2.199111 0.488127 0.638950 12 1 0 2.687629 -0.437964 0.376395 13 6 0 0.502513 -1.274844 -1.019648 14 1 0 -0.143511 -1.958638 -1.558837 15 16 0 -2.052023 -0.941279 -4.278046 16 8 0 -2.931334 -0.129728 -5.013386 17 8 0 -2.027828 -1.623214 -3.048133 18 1 0 1.545062 -1.548972 -1.057501 19 1 0 2.846846 1.171393 1.166403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474612 0.000000 3 C 2.527806 1.488571 0.000000 4 C 2.836344 2.523098 1.473472 0.000000 5 C 2.436323 2.865794 2.465048 1.346331 0.000000 6 C 1.346146 2.465794 2.873328 2.440780 1.458035 7 H 1.094298 2.189707 3.499579 3.930253 3.447445 8 H 3.925364 3.494316 2.189282 1.089281 2.129847 9 H 3.390234 3.951697 3.466369 2.131676 1.088544 10 H 2.133618 3.468390 3.958729 3.393917 2.183393 11 C 3.772943 2.486551 1.342973 2.445101 3.670290 12 H 4.204461 2.769350 2.139067 3.453378 4.591217 13 C 2.439972 1.342461 2.488329 3.769827 4.200439 14 H 2.687417 2.132053 3.487556 4.647687 4.849337 15 S 4.071534 4.484956 5.756053 6.321112 5.972566 16 O 4.866788 5.502131 6.661074 6.977053 6.442493 17 O 3.226295 3.664127 5.089331 5.784399 5.465281 18 H 3.450749 2.140823 2.777192 4.210064 4.901838 19 H 4.656816 3.486291 2.135929 2.707822 4.042727 6 7 8 9 10 6 C 0.000000 7 H 2.138051 0.000000 8 H 3.443436 5.019259 0.000000 9 H 2.182227 4.310893 2.491526 0.000000 10 H 1.088248 2.504131 4.304742 2.456089 0.000000 11 C 4.209142 4.645842 2.650967 4.570423 5.291252 12 H 4.902695 4.899681 3.729990 5.553586 5.980807 13 C 3.666090 2.637769 4.645028 5.282891 4.566918 14 H 4.021818 2.423164 5.595584 5.901732 4.744478 15 S 4.887487 3.458597 7.283067 6.714906 5.059533 16 O 5.380621 4.306029 7.897681 7.005541 5.328615 17 O 4.260742 2.417393 6.817633 6.309566 4.502528 18 H 4.592224 3.715732 4.911310 5.980512 5.554022 19 H 4.869880 5.601853 2.458652 4.766784 5.922933 11 12 13 14 15 11 C 0.000000 12 H 1.079458 0.000000 13 C 2.955920 2.724709 0.000000 14 H 4.037921 3.751390 1.084272 0.000000 15 S 6.655238 6.661940 4.153802 3.474411 0.000000 16 O 7.658467 7.792143 5.390040 4.801122 1.404467 17 O 5.993276 5.947079 3.261708 2.425111 1.406522 18 H 2.730476 2.143795 1.078650 1.808437 4.866232 19 H 1.079175 1.799859 4.032219 5.115297 7.622619 16 17 18 19 16 O 0.000000 17 O 2.628505 0.000000 18 H 6.140146 4.090681 0.000000 19 H 8.559793 7.023858 3.747102 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585676 -0.581174 0.884821 2 6 0 -1.199042 0.653619 0.361803 3 6 0 -2.535260 0.526877 -0.281860 4 6 0 -3.010098 -0.839053 -0.564497 5 6 0 -2.348385 -1.926069 -0.125021 6 6 0 -1.121287 -1.793891 0.651268 7 1 0 0.335936 -0.455360 1.461267 8 1 0 -3.929065 -0.925296 -1.142939 9 1 0 -2.702745 -2.935138 -0.327844 10 1 0 -0.667706 -2.708371 1.028463 11 6 0 -3.298603 1.588864 -0.586933 12 1 0 -3.012919 2.609512 -0.382262 13 6 0 -0.545532 1.821843 0.463678 14 1 0 0.432327 1.905652 0.924563 15 16 0 3.213515 0.240996 -0.326615 16 8 0 3.961902 -0.835620 -0.829945 17 8 0 2.436500 0.545395 0.805593 18 1 0 -0.928352 2.760419 0.094882 19 1 0 -4.267631 1.508347 -1.055035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7497670 0.4180409 0.3663839 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 313.7348782107 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002059 -0.000323 -0.002660 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) = -0.149735577641E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000737038 0.000049868 -0.000221555 2 6 -0.000166795 0.000559034 0.000957575 3 6 -0.000548787 -0.000555044 -0.000367436 4 6 0.000422439 -0.000338519 -0.000629222 5 6 -0.000538170 0.001029447 0.000532014 6 6 -0.000390316 -0.000342921 -0.000079649 7 1 0.000324604 0.000108026 -0.000126433 8 1 0.000144400 -0.000165336 0.000163506 9 1 -0.000184617 0.000173881 0.000111893 10 1 -0.000079460 -0.000000656 -0.000028317 11 6 0.000006091 -0.000120479 0.000098705 12 1 0.000027180 0.000017057 -0.000081547 13 6 0.000298779 -0.000119310 -0.000643901 14 1 -0.000107350 -0.000266756 0.000134108 15 16 0.000018386 0.000285043 -0.000629550 16 8 0.000019177 -0.000130555 0.000113637 17 8 -0.000003506 -0.000155327 0.000686339 18 1 -0.000012950 -0.000054451 0.000006543 19 1 0.000033855 0.000026997 0.000003290 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029447 RMS 0.000354054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000805621 RMS 0.000211147 Search for a local minimum. Step number 95 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 92 94 95 DE= -6.71D-05 DEPred=-8.58D-05 R= 7.81D-01 TightC=F SS= 1.41D+00 RLast= 3.67D-01 DXNew= 2.1761D+00 1.1008D+00 Trust test= 7.81D-01 RLast= 3.67D-01 DXMaxT set to 1.29D+00 ITU= 1 0 -1 1 1 1 1 0 0 0 0 -1 1 0 -1 0 0 0 0 0 ITU= 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 0 1 ITU= -1 -1 1 1 1 0 0 0 1 1 1 1 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 ITU= 1 0 0 0 -1 0 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00012 0.00043 0.00058 0.00215 0.00380 Eigenvalues --- 0.00516 0.00834 0.01068 0.01525 0.01584 Eigenvalues --- 0.01709 0.01938 0.02034 0.02124 0.02197 Eigenvalues --- 0.02364 0.02453 0.02978 0.04180 0.04507 Eigenvalues --- 0.05387 0.07089 0.12369 0.14435 0.15220 Eigenvalues --- 0.15921 0.16009 0.16048 0.16102 0.18047 Eigenvalues --- 0.22692 0.24726 0.25690 0.31495 0.33390 Eigenvalues --- 0.33699 0.33921 0.36117 0.36848 0.37148 Eigenvalues --- 0.37207 0.37747 0.39880 0.42696 0.44447 Eigenvalues --- 0.46759 0.55076 0.59488 0.70194 0.77115 Eigenvalues --- 0.92428 En-DIIS/RFO-DIIS IScMMF= 0 using points: 95 94 RFO step: Lambda=-1.08807052D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86995 0.13005 Iteration 1 RMS(Cart)= 0.05675445 RMS(Int)= 0.02957850 Iteration 2 RMS(Cart)= 0.02257032 RMS(Int)= 0.00724974 Iteration 3 RMS(Cart)= 0.00726279 RMS(Int)= 0.00073492 Iteration 4 RMS(Cart)= 0.00001553 RMS(Int)= 0.00073475 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00073475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78661 -0.00043 -0.00024 0.00022 0.00041 2.78702 R2 2.54385 0.00028 -0.00001 0.00272 0.00332 2.54717 R3 2.06792 -0.00022 0.00009 0.00021 0.00030 2.06822 R4 7.69408 -0.00012 -0.00602 0.19993 0.19568 7.88976 R5 2.81299 -0.00072 -0.00055 0.00117 0.00128 2.81427 R6 2.53688 0.00066 0.00038 0.00025 0.00063 2.53751 R7 2.78446 0.00023 -0.00014 -0.00072 -0.00073 2.78373 R8 2.53785 0.00008 0.00030 -0.00105 -0.00076 2.53709 R9 2.54420 0.00081 0.00029 -0.00111 -0.00060 2.54360 R10 2.05844 0.00004 -0.00011 0.00099 0.00088 2.05933 R11 13.18472 -0.00008 -0.02713 0.55606 0.52714 13.71186 R12 2.75529 0.00037 0.00020 0.00152 0.00251 2.75780 R13 2.05705 0.00026 0.00013 -0.00083 -0.00070 2.05635 R14 2.05649 0.00008 0.00010 -0.00077 -0.00067 2.05582 R15 2.03988 0.00002 0.00006 -0.00048 -0.00042 2.03945 R16 2.03934 0.00004 0.00000 -0.00049 -0.00049 2.03885 R17 2.04898 0.00017 -0.00030 0.00230 0.00200 2.05098 R18 2.03835 0.00000 0.00006 -0.00054 -0.00048 2.03787 R19 2.65406 -0.00003 -0.00047 0.00260 0.00320 2.65726 R20 2.65794 0.00068 0.00017 0.00156 0.00173 2.65967 A1 2.12625 0.00034 0.00065 -0.00229 -0.00373 2.12252 A2 2.02737 -0.00026 -0.00181 0.00148 -0.00087 2.02650 A3 1.68455 -0.00011 -0.00249 0.02416 0.02104 1.70559 A4 2.12948 -0.00008 0.00116 0.00086 0.00465 2.13413 A5 2.09620 -0.00002 -0.00091 0.05264 0.05105 2.14725 A6 0.86013 -0.00013 0.00404 -0.08880 -0.08411 0.77602 A7 2.04367 0.00002 0.00033 0.00421 0.00496 2.04863 A8 2.09357 -0.00012 -0.00022 -0.00412 -0.00456 2.08901 A9 2.14585 0.00011 -0.00012 -0.00001 -0.00035 2.14551 A10 2.03885 0.00011 0.00027 0.00400 0.00426 2.04311 A11 2.14256 -0.00014 0.00010 -0.00159 -0.00148 2.14108 A12 2.10170 0.00003 -0.00036 -0.00237 -0.00273 2.09897 A13 2.12641 0.00020 0.00063 0.00060 -0.00007 2.12633 A14 2.03435 0.00002 0.00070 -0.00094 0.00165 2.03600 A15 1.25015 -0.00023 -0.00144 -0.04510 -0.04591 1.20423 A16 2.12241 -0.00022 -0.00133 0.00035 -0.00157 2.12084 A17 1.07205 0.00042 0.00307 0.01046 0.01274 1.08480 A18 2.53724 0.00009 -0.00211 0.05694 0.05489 2.59212 A19 2.11093 -0.00062 -0.00037 -0.00004 0.00002 2.11095 A20 2.12660 0.00039 -0.00001 0.00102 0.00079 2.12739 A21 2.04566 0.00023 0.00038 -0.00097 -0.00081 2.04485 A22 2.10471 -0.00003 -0.00020 0.00308 0.00376 2.10847 A23 2.13064 -0.00001 -0.00015 -0.00050 -0.00109 2.12956 A24 2.04783 0.00004 0.00035 -0.00259 -0.00268 2.04515 A25 2.15819 -0.00001 -0.00010 0.00065 0.00055 2.15873 A26 2.15306 0.00001 -0.00006 0.00064 0.00058 2.15364 A27 1.97190 0.00000 0.00017 -0.00128 -0.00111 1.97078 A28 2.13950 0.00001 0.00012 -0.00152 -0.00140 2.13811 A29 2.16336 0.00004 -0.00011 0.00130 0.00118 2.16454 A30 1.98029 -0.00005 -0.00001 0.00023 0.00023 1.98052 A31 2.03651 0.00018 -0.00223 0.05070 0.05003 2.08654 A32 0.77946 -0.00024 0.00153 -0.09077 -0.08980 0.68966 A33 2.41698 0.00008 -0.00072 0.00055 0.00169 2.41867 A34 0.99353 -0.00019 0.00239 -0.06064 -0.05934 0.93419 D1 0.13962 -0.00006 -0.00708 -0.04698 -0.05411 0.08551 D2 -2.98812 -0.00002 -0.00644 -0.05278 -0.05911 -3.04723 D3 -3.01591 -0.00008 -0.00639 -0.04304 -0.04940 -3.06531 D4 0.13954 -0.00004 -0.00575 -0.04884 -0.05440 0.08514 D5 2.43798 0.00005 -0.01017 0.04618 0.03568 2.47367 D6 -0.68975 0.00010 -0.00953 0.04038 0.03068 -0.65907 D7 -0.01099 0.00007 0.00007 0.00853 0.00849 -0.00249 D8 3.13282 0.00006 -0.00012 0.00915 0.00926 -3.14111 D9 -3.13783 0.00009 -0.00065 0.00436 0.00354 -3.13429 D10 0.00598 0.00008 -0.00085 0.00498 0.00430 0.01029 D11 -2.12191 -0.00009 0.00426 -0.08354 -0.08039 -2.20230 D12 1.02190 -0.00011 0.00406 -0.08291 -0.07963 0.94227 D13 -2.45302 -0.00011 0.00065 -0.04263 -0.04248 -2.49550 D14 1.50665 -0.00012 0.00006 -0.02053 -0.02045 1.48620 D15 -0.13480 0.00023 -0.00127 0.01242 0.01257 -0.12223 D16 -2.45832 0.00022 -0.00186 0.03452 0.03460 -2.42372 D17 1.75056 0.00010 0.00222 -0.05339 -0.05251 1.69805 D18 -0.57296 0.00009 0.00164 -0.03129 -0.03048 -0.60344 D19 -0.19375 0.00001 0.01032 0.05915 0.06970 -0.12404 D20 2.93480 0.00001 0.01189 0.06299 0.07528 3.01008 D21 2.93354 -0.00003 0.00966 0.06511 0.07485 3.00838 D22 -0.22110 -0.00003 0.01123 0.06895 0.08042 -0.14068 D23 -0.00324 -0.00026 -0.00148 0.00676 0.00519 0.00195 D24 3.13009 0.00001 -0.00002 0.00742 0.00731 3.13741 D25 -3.13013 -0.00021 -0.00081 0.00057 -0.00014 -3.13028 D26 0.00320 0.00005 0.00066 0.00123 0.00198 0.00518 D27 0.13254 0.00007 -0.00719 -0.03753 -0.04497 0.08757 D28 -3.01558 -0.00007 -0.00690 -0.03538 -0.04237 -3.05795 D29 -0.51189 -0.00007 -0.00976 0.01087 0.00278 -0.50911 D30 -2.99633 0.00007 -0.00872 -0.04127 -0.05042 -3.04674 D31 0.13874 -0.00007 -0.00843 -0.03913 -0.04781 0.09092 D32 2.64242 -0.00006 -0.01129 0.00712 -0.00266 2.63976 D33 -0.01224 0.00007 0.00023 0.00290 0.00305 -0.00920 D34 3.13965 -0.00001 -0.00045 0.00208 0.00155 3.14120 D35 3.11585 0.00007 0.00185 0.00692 0.00885 3.12470 D36 -0.01545 -0.00002 0.00117 0.00610 0.00735 -0.00810 D37 -0.00399 -0.00008 0.00020 -0.00114 -0.00087 -0.00487 D38 3.13407 -0.00005 0.00045 0.00050 0.00096 3.13503 D39 -3.13873 0.00007 -0.00011 -0.00339 -0.00361 3.14084 D40 -0.00067 0.00010 0.00013 -0.00175 -0.00178 -0.00244 D41 0.70255 -0.00019 0.00126 -0.07375 -0.07231 0.63024 D42 -2.44257 -0.00015 0.00151 -0.07211 -0.07047 -2.51304 D43 0.19841 -0.00007 0.00276 0.02849 0.03160 0.23000 D44 -2.32301 -0.00020 0.00372 -0.02184 -0.01824 -2.34125 D45 2.12485 -0.00036 0.00164 -0.02681 -0.02646 2.09839 D46 -0.06159 0.00003 0.00364 0.01704 0.02078 -0.04081 D47 3.07789 0.00005 0.00382 0.01645 0.02005 3.09794 D48 3.08337 0.00000 0.00340 0.01547 0.01902 3.10240 D49 -0.06033 0.00001 0.00359 0.01488 0.01830 -0.04204 D50 0.36727 0.00002 0.00187 -0.02422 -0.02158 0.34569 D51 1.25229 -0.00019 0.00207 -0.11042 -0.10822 1.14407 Item Value Threshold Converged? Maximum Force 0.000806 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.347371 0.001800 NO RMS Displacement 0.075638 0.001200 NO Predicted change in Energy=-4.494820D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.400572 0.157556 -0.430993 2 6 0 0.036890 -0.167697 -0.375943 3 6 0 0.922951 0.769051 0.369212 4 6 0 0.318446 2.022986 0.851082 5 6 0 -0.997561 2.273089 0.719462 6 6 0 -1.885379 1.305521 0.082804 7 1 0 -2.043279 -0.581508 -0.919406 8 1 0 0.989853 2.739133 1.324260 9 1 0 -1.446173 3.196432 1.080441 10 1 0 -2.944385 1.551847 0.046196 11 6 0 2.216368 0.504102 0.612884 12 1 0 2.711087 -0.402378 0.299372 13 6 0 0.493933 -1.268431 -0.994483 14 1 0 -0.156603 -1.941025 -1.544357 15 16 0 -2.098112 -1.047318 -4.367109 16 8 0 -2.989979 -0.313549 -5.169259 17 8 0 -2.040918 -1.575592 -3.063832 18 1 0 1.529230 -1.570147 -1.002348 19 1 0 2.868670 1.174210 1.150949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474827 0.000000 3 C 2.532392 1.489247 0.000000 4 C 2.842282 2.526650 1.473085 0.000000 5 C 2.441607 2.868351 2.464381 1.346013 0.000000 6 C 1.347905 2.464941 2.873420 2.441691 1.459364 7 H 1.094457 2.189450 3.504720 3.936466 3.453714 8 H 3.931868 3.499785 2.190392 1.089748 2.129036 9 H 3.394301 3.954478 3.465657 2.131540 1.088173 10 H 2.134272 3.467424 3.958964 3.393505 2.182567 11 C 3.780479 2.485803 1.342572 2.442510 3.670152 12 H 4.213395 2.768114 2.138820 3.451305 4.592240 13 C 2.437234 1.342794 2.488986 3.777610 4.207675 14 H 2.681619 2.132445 3.488795 4.655877 4.857041 15 S 4.175081 4.611005 5.904130 6.518899 6.173291 16 O 5.019893 5.670898 6.867146 7.256003 6.733310 17 O 3.216472 3.677526 5.105650 5.817467 5.496750 18 H 3.448933 2.141571 2.778596 4.220403 4.911188 19 H 4.665034 3.485841 2.135671 2.704437 4.042457 6 7 8 9 10 6 C 0.000000 7 H 2.142483 0.000000 8 H 3.444331 5.025991 0.000000 9 H 2.182596 4.316104 2.490541 0.000000 10 H 1.087893 2.509100 4.303641 2.453356 0.000000 11 C 4.212788 4.655217 2.646839 4.569623 5.296439 12 H 4.908290 4.911364 3.725874 5.553766 5.988944 13 C 3.667002 2.629628 4.656509 5.291911 4.567167 14 H 4.021987 2.407986 5.607781 5.911516 4.743600 15 S 5.038138 3.479460 7.500961 6.936154 5.191252 16 O 5.605862 4.362258 8.205103 7.332261 5.539201 17 O 4.269230 2.363636 6.859867 6.348302 4.502156 18 H 4.594189 3.707709 4.926858 5.992604 5.555135 19 H 4.874336 5.612143 2.451321 4.765735 5.929139 11 12 13 14 15 11 C 0.000000 12 H 1.079233 0.000000 13 C 2.948267 2.709220 0.000000 14 H 4.032781 3.740376 1.085330 0.000000 15 S 6.769192 6.732042 4.259366 3.540636 0.000000 16 O 7.823539 7.900377 5.520706 4.880226 1.406160 17 O 5.997320 5.938781 3.286643 2.448058 1.407436 18 H 2.717285 2.110673 1.078394 1.809242 4.975196 19 H 1.078915 1.798790 4.026008 5.110933 7.749392 16 17 18 19 16 O 0.000000 17 O 2.631785 0.000000 18 H 6.274188 4.122584 0.000000 19 H 8.745411 7.030636 3.736613 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.613930 -0.626899 0.807708 2 6 0 -1.231482 0.634646 0.357988 3 6 0 -2.579225 0.551601 -0.270143 4 6 0 -3.112912 -0.795447 -0.535888 5 6 0 -2.465423 -1.906639 -0.138698 6 6 0 -1.193972 -1.820659 0.572472 7 1 0 0.342066 -0.534922 1.332538 8 1 0 -4.062368 -0.848900 -1.068079 9 1 0 -2.861721 -2.902018 -0.329194 10 1 0 -0.744513 -2.755103 0.901580 11 6 0 -3.301457 1.639324 -0.582780 12 1 0 -2.971333 2.650229 -0.398847 13 6 0 -0.569769 1.792380 0.515736 14 1 0 0.416763 1.843715 0.965248 15 16 0 3.317119 0.249304 -0.292483 16 8 0 4.138108 -0.771454 -0.803675 17 8 0 2.417832 0.446801 0.772014 18 1 0 -0.952874 2.752828 0.209624 19 1 0 -4.278423 1.592698 -1.038214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7970224 0.3981687 0.3502056 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 312.4537623909 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 -0.014211 0.002632 0.002887 Ang= -1.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150203296450E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001088159 0.002709291 0.001431494 2 6 -0.000129327 0.000624734 0.000634768 3 6 -0.001284372 -0.000757698 -0.000770872 4 6 0.000282055 -0.000330781 -0.000532778 5 6 -0.001428522 -0.000189915 -0.000232392 6 6 0.000388287 -0.001566950 -0.000535718 7 1 0.000086616 0.000407235 0.000062220 8 1 0.000129839 -0.000425302 0.000028820 9 1 -0.000242451 0.000275676 0.000121777 10 1 -0.000191446 -0.000012153 -0.000192173 11 6 0.000828566 -0.000299318 0.000330279 12 1 0.000087272 -0.000121662 -0.000109738 13 6 -0.000108138 -0.000506598 -0.000879554 14 1 0.000264864 0.000160475 0.000353544 15 16 -0.000904529 0.000788905 -0.000758297 16 8 0.001154958 -0.001115036 0.001315159 17 8 -0.000189401 0.000264081 -0.000306153 18 1 0.000066209 -0.000058135 -0.000001578 19 1 0.000101361 0.000153154 0.000041191 ------------------------------------------------------------------- Cartesian Forces: Max 0.002709291 RMS 0.000713832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002006792 RMS 0.000414988 Search for a local minimum. Step number 96 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 95 96 DE= -4.68D-05 DEPred=-4.49D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.61D-01 DXNew= 2.1761D+00 1.9845D+00 Trust test= 1.04D+00 RLast= 6.61D-01 DXMaxT set to 1.98D+00 ITU= 1 1 0 -1 1 1 1 1 0 0 0 0 -1 1 0 -1 0 0 0 0 ITU= 0 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 0 ITU= 1 -1 -1 1 1 1 0 0 0 1 1 1 1 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 1 1 0 0 0 -1 0 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00014 0.00045 0.00060 0.00233 0.00418 Eigenvalues --- 0.00549 0.00798 0.01050 0.01397 0.01573 Eigenvalues --- 0.01706 0.01913 0.02034 0.02106 0.02188 Eigenvalues --- 0.02316 0.02422 0.02969 0.04175 0.04466 Eigenvalues --- 0.05562 0.06761 0.12418 0.14606 0.15209 Eigenvalues --- 0.15959 0.16001 0.16054 0.16156 0.18470 Eigenvalues --- 0.22704 0.24722 0.25599 0.31282 0.33389 Eigenvalues --- 0.33707 0.33913 0.35949 0.36755 0.37149 Eigenvalues --- 0.37216 0.37372 0.40575 0.42304 0.44768 Eigenvalues --- 0.46972 0.55935 0.63890 0.70096 0.77069 Eigenvalues --- 0.94163 En-DIIS/RFO-DIIS IScMMF= 0 using points: 96 95 94 RFO step: Lambda=-3.13175918D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.85845 -0.03079 0.17234 Iteration 1 RMS(Cart)= 0.03517398 RMS(Int)= 0.00059877 Iteration 2 RMS(Cart)= 0.00060206 RMS(Int)= 0.00015939 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00015939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78702 -0.00035 -0.00038 -0.00198 -0.00248 2.78454 R2 2.54717 -0.00201 -0.00048 -0.00050 -0.00103 2.54615 R3 2.06822 -0.00035 0.00007 -0.00095 -0.00087 2.06735 R4 7.88976 0.00046 -0.03568 0.11526 0.07940 7.96916 R5 2.81427 -0.00116 -0.00091 -0.00259 -0.00366 2.81061 R6 2.53751 0.00065 0.00041 0.00071 0.00112 2.53863 R7 2.78373 0.00024 -0.00008 0.00068 0.00057 2.78430 R8 2.53709 0.00108 0.00050 -0.00009 0.00041 2.53751 R9 2.54360 0.00120 0.00047 -0.00055 -0.00008 2.54351 R10 2.05933 -0.00019 -0.00027 0.00071 0.00043 2.05976 R11 13.71186 -0.00072 -0.11057 0.27429 0.16391 13.87577 R12 2.75780 -0.00077 -0.00009 -0.00026 -0.00040 2.75740 R13 2.05635 0.00037 0.00027 -0.00040 -0.00012 2.05623 R14 2.05582 0.00019 0.00022 -0.00003 0.00019 2.05601 R15 2.03945 0.00017 0.00014 0.00006 0.00019 2.03965 R16 2.03885 0.00018 0.00007 0.00003 0.00010 2.03895 R17 2.05098 -0.00044 -0.00068 0.00165 0.00097 2.05195 R18 2.03787 0.00008 0.00015 -0.00023 -0.00008 2.03779 R19 2.65726 -0.00160 -0.00107 -0.00260 -0.00379 2.65347 R20 2.65967 -0.00039 -0.00002 0.00100 0.00097 2.66064 A1 2.12252 0.00095 0.00139 0.00526 0.00686 2.12938 A2 2.02650 -0.00049 -0.00227 0.00072 -0.00193 2.02457 A3 1.70559 -0.00041 -0.00628 -0.00744 -0.01361 1.69198 A4 2.13413 -0.00046 0.00089 -0.00599 -0.00495 2.12918 A5 2.14725 -0.00009 -0.00844 0.04013 0.03165 2.17890 A6 0.77602 -0.00019 0.01726 -0.04480 -0.02728 0.74874 A7 2.04863 -0.00008 -0.00026 -0.00300 -0.00347 2.04516 A8 2.08901 -0.00001 0.00035 0.00077 0.00123 2.09024 A9 2.14551 0.00009 -0.00011 0.00226 0.00225 2.14776 A10 2.04311 -0.00039 -0.00024 0.00024 -0.00015 2.04296 A11 2.14108 0.00019 0.00034 0.00000 0.00041 2.14149 A12 2.09897 0.00020 -0.00009 -0.00026 -0.00027 2.09870 A13 2.12633 0.00007 0.00084 0.00509 0.00606 2.13240 A14 2.03600 -0.00008 0.00070 -0.00613 -0.00517 2.03083 A15 1.20423 -0.00019 0.00459 -0.03170 -0.02699 1.17724 A16 2.12084 0.00001 -0.00154 0.00101 -0.00095 2.11990 A17 1.08480 0.00016 0.00226 0.02235 0.02430 1.10909 A18 2.59212 0.00017 -0.01057 0.03095 0.02010 2.61222 A19 2.11095 -0.00044 -0.00049 -0.00515 -0.00577 2.10518 A20 2.12739 0.00031 -0.00013 0.00411 0.00405 2.13144 A21 2.04485 0.00012 0.00061 0.00104 0.00172 2.04657 A22 2.10847 -0.00011 -0.00080 -0.00024 -0.00122 2.10725 A23 2.12956 -0.00008 -0.00005 0.00051 0.00056 2.13012 A24 2.04515 0.00020 0.00084 -0.00027 0.00066 2.04581 A25 2.15873 0.00000 -0.00022 0.00030 0.00009 2.15882 A26 2.15364 -0.00003 -0.00016 0.00074 0.00058 2.15422 A27 1.97078 0.00003 0.00038 -0.00104 -0.00065 1.97013 A28 2.13811 0.00003 0.00036 -0.00070 -0.00034 2.13777 A29 2.16454 0.00002 -0.00032 0.00089 0.00058 2.16512 A30 1.98052 -0.00005 -0.00004 -0.00018 -0.00023 1.98029 A31 2.08654 0.00055 -0.01004 0.03104 0.02065 2.10719 A32 0.68966 -0.00031 0.01473 -0.05086 -0.03610 0.65355 A33 2.41867 0.00014 -0.00120 -0.00364 -0.00494 2.41373 A34 0.93419 -0.00059 0.01157 -0.03402 -0.02233 0.91186 D1 0.08551 0.00008 -0.00173 -0.01700 -0.01880 0.06671 D2 -3.04723 0.00007 -0.00017 -0.01991 -0.02008 -3.06731 D3 -3.06531 0.00005 -0.00147 -0.01858 -0.02010 -3.08541 D4 0.08514 0.00004 0.00008 -0.02149 -0.02137 0.06376 D5 2.47367 0.00034 -0.01853 0.03800 0.01918 2.49285 D6 -0.65907 0.00033 -0.01697 0.03509 0.01790 -0.64117 D7 -0.00249 -0.00003 -0.00110 0.00090 -0.00013 -0.00263 D8 -3.14111 0.00001 -0.00147 0.00177 0.00037 -3.14074 D9 -3.13429 0.00001 -0.00136 0.00255 0.00121 -3.13307 D10 0.01029 0.00005 -0.00173 0.00341 0.00172 0.01201 D11 -2.20230 -0.00041 0.01703 -0.04244 -0.02560 -2.22790 D12 0.94227 -0.00038 0.01666 -0.04157 -0.02509 0.91718 D13 -2.49550 -0.00051 0.00687 -0.00436 0.00287 -2.49263 D14 1.48620 -0.00023 0.00298 0.01970 0.02304 1.50923 D15 -0.12223 0.00038 -0.00347 0.03022 0.02650 -0.09573 D16 -2.42372 0.00067 -0.00736 0.05428 0.04666 -2.37706 D17 1.69805 -0.00031 0.01038 -0.03264 -0.02242 1.67563 D18 -0.60344 -0.00002 0.00649 -0.00858 -0.00226 -0.60570 D19 -0.12404 0.00001 0.00381 0.02120 0.02501 -0.09904 D20 3.01008 -0.00001 0.00510 0.01881 0.02399 3.03407 D21 3.00838 0.00002 0.00221 0.02420 0.02632 3.03471 D22 -0.14068 0.00000 0.00350 0.02182 0.02530 -0.11537 D23 0.00195 -0.00014 -0.00270 -0.00054 -0.00327 -0.00133 D24 3.13741 0.00002 -0.00106 0.00189 0.00079 3.13820 D25 -3.13028 -0.00015 -0.00105 -0.00359 -0.00460 -3.13488 D26 0.00518 0.00001 0.00059 -0.00116 -0.00054 0.00465 D27 0.08757 -0.00003 -0.00317 -0.00968 -0.01286 0.07471 D28 -3.05795 -0.00005 -0.00315 -0.01686 -0.02007 -3.07801 D29 -0.50911 0.00007 -0.01333 0.00704 -0.00584 -0.51495 D30 -3.04674 -0.00001 -0.00442 -0.00736 -0.01187 -3.05861 D31 0.09092 -0.00004 -0.00441 -0.01454 -0.01908 0.07185 D32 2.63976 0.00009 -0.01459 0.00936 -0.00485 2.63491 D33 -0.00920 0.00007 -0.00013 0.00460 0.00443 -0.00476 D34 3.14120 -0.00004 -0.00082 0.00288 0.00202 -3.13997 D35 3.12470 0.00004 0.00120 0.00214 0.00338 3.12808 D36 -0.00810 -0.00006 0.00051 0.00042 0.00097 -0.00712 D37 -0.00487 0.00003 0.00039 -0.00651 -0.00614 -0.01101 D38 3.13503 0.00003 0.00046 -0.00542 -0.00502 3.13001 D39 3.14084 0.00006 0.00036 0.00103 0.00144 -3.14090 D40 -0.00244 0.00006 0.00043 0.00213 0.00256 0.00012 D41 0.63024 -0.00019 0.01191 -0.04233 -0.03032 0.59992 D42 -2.51304 -0.00019 0.01198 -0.04123 -0.02920 -2.54224 D43 0.23000 0.00010 -0.00082 0.03594 0.03532 0.26532 D44 -2.34125 -0.00008 0.00751 0.01055 0.01853 -2.32272 D45 2.09839 -0.00034 0.00592 -0.02314 -0.01756 2.08083 D46 -0.04081 0.00000 0.00188 0.01149 0.01333 -0.02748 D47 3.09794 -0.00004 0.00223 0.01067 0.01285 3.11079 D48 3.10240 0.00000 0.00181 0.01044 0.01226 3.11466 D49 -0.04204 -0.00004 0.00216 0.00962 0.01178 -0.03026 D50 0.34569 -0.00001 0.00554 -0.01235 -0.00663 0.33906 D51 1.14407 0.00003 0.01806 -0.05774 -0.03968 1.10439 Item Value Threshold Converged? Maximum Force 0.002007 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.165657 0.001800 NO RMS Displacement 0.035376 0.001200 NO Predicted change in Energy=-4.860996D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.401385 0.185566 -0.433383 2 6 0 0.031102 -0.155422 -0.379062 3 6 0 0.922421 0.772170 0.367404 4 6 0 0.319153 2.015865 0.877465 5 6 0 -0.996179 2.275635 0.758909 6 6 0 -1.884750 1.325411 0.098121 7 1 0 -2.047540 -0.537297 -0.940115 8 1 0 0.995169 2.715525 1.368921 9 1 0 -1.442548 3.189655 1.145305 10 1 0 -2.942418 1.577496 0.059091 11 6 0 2.220218 0.509050 0.590065 12 1 0 2.715510 -0.388749 0.253008 13 6 0 0.477284 -1.261250 -0.997732 14 1 0 -0.180997 -1.928924 -1.545399 15 16 0 -2.083462 -1.107038 -4.389121 16 8 0 -2.954495 -0.401211 -5.234559 17 8 0 -2.048692 -1.558439 -3.055947 18 1 0 1.509166 -1.574310 -1.005117 19 1 0 2.876910 1.172549 1.131078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473514 0.000000 3 C 2.526943 1.487309 0.000000 4 C 2.833473 2.525137 1.473387 0.000000 5 C 2.440111 2.874078 2.468746 1.345970 0.000000 6 C 1.347362 2.468006 2.873812 2.437477 1.459152 7 H 1.093994 2.186632 3.499283 3.927272 3.450309 8 H 3.923324 3.496743 2.187455 1.089978 2.128635 9 H 3.393892 3.960413 3.470221 2.133802 1.088108 10 H 2.134194 3.469410 3.959872 3.391128 2.182886 11 C 3.777313 2.484544 1.342791 2.442772 3.673491 12 H 4.213051 2.767671 2.139156 3.451759 4.596903 13 C 2.437450 1.343386 2.489285 3.779001 4.215025 14 H 2.682721 2.133222 3.488876 4.656369 4.863401 15 S 4.217097 4.632227 5.932224 6.577386 6.255148 16 O 5.080132 5.705265 6.912979 7.342742 6.849976 17 O 3.215338 3.668748 5.096919 5.818425 5.510085 18 H 3.448964 2.142397 2.781017 4.224879 4.920429 19 H 4.661061 3.484631 2.136242 2.705110 4.044271 6 7 8 9 10 6 C 0.000000 7 H 2.138718 0.000000 8 H 3.441117 5.017029 0.000000 9 H 2.183470 4.313370 2.493445 0.000000 10 H 1.087995 2.504310 4.302948 2.455306 0.000000 11 C 4.214168 4.652961 2.641192 4.572722 5.298709 12 H 4.911693 4.912459 3.720397 5.557932 5.992986 13 C 3.670274 2.627197 4.656608 5.299897 4.568338 14 H 4.024255 2.405614 5.607810 5.918720 4.742870 15 S 5.107997 3.495931 7.566043 7.035780 5.266034 16 O 5.706404 4.391279 8.301797 7.475490 5.651385 17 O 4.276869 2.349357 6.863769 6.368855 4.509578 18 H 4.598280 3.705372 4.929801 6.002690 5.557250 19 H 4.874810 5.609244 2.445055 4.767246 5.931081 11 12 13 14 15 11 C 0.000000 12 H 1.079336 0.000000 13 C 2.948369 2.708370 0.000000 14 H 4.033578 3.741144 1.085846 0.000000 15 S 6.776849 6.715313 4.252378 3.518754 0.000000 16 O 7.844263 7.890659 5.519735 4.861697 1.404156 17 O 5.982600 5.917346 3.271869 2.430494 1.407950 18 H 2.718564 2.108009 1.078352 1.809504 4.957499 19 H 1.078967 1.798529 4.026589 5.112089 7.763659 16 17 18 19 16 O 0.000000 17 O 2.627928 0.000000 18 H 6.260080 4.106642 0.000000 19 H 8.775154 7.017908 3.738889 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.636647 -0.662268 0.773978 2 6 0 -1.228656 0.621891 0.359608 3 6 0 -2.577939 0.577992 -0.264570 4 6 0 -3.149840 -0.753390 -0.531444 5 6 0 -2.531714 -1.887837 -0.153839 6 6 0 -1.245148 -1.839970 0.532879 7 1 0 0.331452 -0.602954 1.280032 8 1 0 -4.111286 -0.773090 -1.044557 9 1 0 -2.959964 -2.870268 -0.342011 10 1 0 -0.809028 -2.788488 0.839221 11 6 0 -3.271072 1.686024 -0.572656 12 1 0 -2.911387 2.687240 -0.390562 13 6 0 -0.544188 1.762723 0.545870 14 1 0 0.443220 1.783355 0.997158 15 16 0 3.345255 0.250876 -0.272223 16 8 0 4.187300 -0.731673 -0.817394 17 8 0 2.408211 0.370802 0.771755 18 1 0 -0.909076 2.738275 0.266590 19 1 0 -4.250868 1.667892 -1.024144 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8131239 0.3929970 0.3462255 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 312.2163793068 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.011181 0.000938 0.003672 Ang= -1.35 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) = -0.150724103109E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086874 0.001784179 0.000585150 2 6 0.000019675 -0.000023545 0.000030285 3 6 -0.000728774 -0.000091239 -0.000317141 4 6 0.001119073 0.000120992 0.000644643 5 6 -0.001105067 -0.000769642 -0.000718304 6 6 0.000178271 -0.000874043 -0.000089984 7 1 -0.000235854 -0.000127812 -0.000178490 8 1 0.000052189 -0.000116475 -0.000097264 9 1 0.000007510 0.000206323 0.000050243 10 1 -0.000127064 -0.000061256 -0.000212253 11 6 0.000884944 -0.000163619 0.000207742 12 1 -0.000002342 -0.000110429 -0.000049222 13 6 -0.000473030 -0.000330072 -0.000522053 14 1 0.000410837 0.000449686 0.000395094 15 16 0.000198220 -0.000308654 0.000968506 16 8 -0.000169103 0.000076608 -0.000171031 17 8 -0.000012656 0.000150100 -0.000589194 18 1 0.000034380 0.000034805 0.000034884 19 1 0.000035667 0.000154093 0.000028389 ------------------------------------------------------------------- Cartesian Forces: Max 0.001784179 RMS 0.000473253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001347570 RMS 0.000254424 Search for a local minimum. Step number 97 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 96 97 DE= -5.21D-05 DEPred=-4.86D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-01 DXNew= 3.3375D+00 7.1360D-01 Trust test= 1.07D+00 RLast= 2.38D-01 DXMaxT set to 1.98D+00 ITU= 1 1 1 0 -1 1 1 1 1 0 0 0 0 -1 1 0 -1 0 0 0 ITU= 0 0 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 ITU= 0 1 -1 -1 1 1 1 0 0 0 1 1 1 1 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 1 1 0 0 0 -1 0 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00012 0.00049 0.00060 0.00248 0.00438 Eigenvalues --- 0.00529 0.00887 0.01023 0.01245 0.01586 Eigenvalues --- 0.01705 0.01888 0.02036 0.02102 0.02174 Eigenvalues --- 0.02412 0.02428 0.02990 0.04175 0.04459 Eigenvalues --- 0.05786 0.06663 0.12137 0.14608 0.15195 Eigenvalues --- 0.15932 0.16012 0.16030 0.16108 0.18494 Eigenvalues --- 0.22959 0.24654 0.25703 0.31330 0.33387 Eigenvalues --- 0.33707 0.34101 0.35643 0.36964 0.37055 Eigenvalues --- 0.37153 0.37301 0.40747 0.42027 0.45865 Eigenvalues --- 0.47795 0.56626 0.57685 0.69890 0.77238 Eigenvalues --- 0.92092 En-DIIS/RFO-DIIS IScMMF= 0 using points: 97 96 95 94 RFO step: Lambda=-1.25550953D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18530 -0.21259 0.08440 -0.05711 Iteration 1 RMS(Cart)= 0.05014863 RMS(Int)= 0.01629639 Iteration 2 RMS(Cart)= 0.01668164 RMS(Int)= 0.00073625 Iteration 3 RMS(Cart)= 0.00008376 RMS(Int)= 0.00073120 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00073120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78454 0.00022 -0.00036 0.00097 0.00129 2.78583 R2 2.54615 -0.00135 -0.00028 -0.00207 -0.00195 2.54419 R3 2.06735 0.00031 -0.00021 0.00081 0.00060 2.06795 R4 7.96916 -0.00014 0.01202 0.09904 0.11285 8.08200 R5 2.81061 -0.00014 -0.00047 0.00060 0.00127 2.81187 R6 2.53863 -0.00009 0.00002 0.00022 0.00024 2.53887 R7 2.78430 -0.00010 0.00019 0.00047 0.00101 2.78531 R8 2.53751 0.00094 -0.00003 0.00164 0.00160 2.53911 R9 2.54351 0.00114 -0.00013 0.00291 0.00300 2.54652 R10 2.05976 -0.00009 0.00011 -0.00002 0.00009 2.05985 R11 13.87577 -0.00002 0.02790 0.35330 0.37930 14.25507 R12 2.75740 -0.00030 -0.00023 -0.00076 -0.00040 2.75700 R13 2.05623 0.00019 -0.00006 0.00072 0.00066 2.05688 R14 2.05601 0.00012 0.00001 0.00031 0.00032 2.05633 R15 2.03965 0.00011 0.00002 0.00001 0.00003 2.03968 R16 2.03895 0.00013 0.00003 0.00008 0.00011 2.03907 R17 2.05195 -0.00072 0.00026 -0.00086 -0.00061 2.05134 R18 2.03779 0.00002 -0.00003 -0.00041 -0.00044 2.03735 R19 2.65347 0.00025 -0.00058 0.00153 0.00225 2.65572 R20 2.66064 -0.00061 0.00006 -0.00065 -0.00059 2.66005 A1 2.12938 0.00033 0.00109 0.00006 -0.00047 2.12891 A2 2.02457 -0.00025 0.00046 -0.00268 -0.00313 2.02145 A3 1.69198 -0.00028 -0.00200 0.00190 0.00009 1.69207 A4 2.12918 -0.00009 -0.00155 0.00266 0.00363 2.13281 A5 2.17890 0.00011 0.00487 0.04289 0.04691 2.22581 A6 0.74874 -0.00009 -0.00453 -0.05394 -0.05773 0.69101 A7 2.04516 0.00026 -0.00092 0.00193 0.00180 2.04696 A8 2.09024 -0.00014 0.00045 -0.00151 -0.00146 2.08878 A9 2.14776 -0.00013 0.00048 -0.00042 -0.00034 2.14742 A10 2.04296 -0.00035 -0.00026 0.00004 0.00019 2.04315 A11 2.14149 0.00028 0.00007 0.00044 0.00031 2.14180 A12 2.09870 0.00006 0.00018 -0.00047 -0.00049 2.09821 A13 2.13240 -0.00030 0.00085 -0.00188 -0.00221 2.13019 A14 2.03083 0.00003 -0.00131 0.00337 0.00405 2.03488 A15 1.17724 -0.00008 -0.00312 -0.03415 -0.03679 1.14045 A16 2.11990 0.00027 0.00045 -0.00142 -0.00180 2.11810 A17 1.10909 -0.00023 0.00281 0.00339 0.00590 1.11499 A18 2.61222 0.00003 0.00315 0.04693 0.04986 2.66209 A19 2.10518 0.00028 -0.00091 0.00248 0.00229 2.10746 A20 2.13144 -0.00023 0.00073 -0.00190 -0.00152 2.12991 A21 2.04657 -0.00005 0.00018 -0.00058 -0.00077 2.04581 A22 2.10725 -0.00023 -0.00024 -0.00070 -0.00001 2.10725 A23 2.13012 -0.00007 0.00020 -0.00075 -0.00102 2.12910 A24 2.04581 0.00030 0.00004 0.00146 0.00103 2.04684 A25 2.15882 -0.00003 0.00005 -0.00033 -0.00029 2.15854 A26 2.15422 -0.00006 0.00012 -0.00046 -0.00035 2.15387 A27 1.97013 0.00009 -0.00017 0.00080 0.00064 1.97076 A28 2.13777 -0.00001 -0.00008 -0.00095 -0.00103 2.13674 A29 2.16512 -0.00005 0.00012 0.00001 0.00013 2.16525 A30 1.98029 0.00006 -0.00004 0.00095 0.00090 1.98119 A31 2.10719 -0.00005 0.00344 0.03327 0.03867 2.14586 A32 0.65355 0.00003 -0.00491 -0.02955 -0.03474 0.61882 A33 2.41373 -0.00005 -0.00064 0.00352 0.00512 2.41885 A34 0.91186 -0.00016 -0.00357 -0.05289 -0.05738 0.85449 D1 0.06671 0.00005 0.00110 -0.01459 -0.01348 0.05322 D2 -3.06731 0.00006 0.00072 -0.01488 -0.01403 -3.08134 D3 -3.08541 0.00003 0.00043 -0.01003 -0.00946 -3.09486 D4 0.06376 0.00003 0.00005 -0.01032 -0.01001 0.05375 D5 2.49285 0.00021 0.00705 0.05129 0.05771 2.55056 D6 -0.64117 0.00022 0.00667 0.05100 0.05716 -0.58400 D7 -0.00263 -0.00002 -0.00029 0.00049 0.00008 -0.00254 D8 -3.14074 -0.00006 -0.00013 -0.00144 -0.00128 3.14117 D9 -3.13307 0.00001 0.00041 -0.00431 -0.00415 -3.13723 D10 0.01201 -0.00003 0.00057 -0.00624 -0.00551 0.00649 D11 -2.22790 -0.00011 -0.00442 -0.05970 -0.06549 -2.29338 D12 0.91718 -0.00015 -0.00426 -0.06163 -0.06684 0.85034 D13 -2.49263 -0.00015 0.00141 -0.06271 -0.06113 -2.55376 D14 1.50923 -0.00012 0.00480 -0.03836 -0.03295 1.47629 D15 -0.09573 0.00014 0.00513 -0.02032 -0.01408 -0.10981 D16 -2.37706 0.00017 0.00852 0.00403 0.01410 -2.36296 D17 1.67563 -0.00014 -0.00370 -0.08375 -0.08875 1.58688 D18 -0.60570 -0.00012 -0.00031 -0.05939 -0.06057 -0.66626 D19 -0.09904 0.00001 -0.00180 0.02361 0.02187 -0.07717 D20 3.03407 0.00001 -0.00283 0.02608 0.02342 3.05749 D21 3.03471 0.00000 -0.00141 0.02390 0.02244 3.05714 D22 -0.11537 0.00000 -0.00244 0.02637 0.02399 -0.09138 D23 -0.00133 -0.00003 -0.00010 -0.00379 -0.00395 -0.00527 D24 3.13820 0.00000 -0.00005 0.00063 0.00053 3.13873 D25 -3.13488 -0.00002 -0.00049 -0.00411 -0.00454 -3.13942 D26 0.00465 0.00001 -0.00044 0.00032 -0.00006 0.00458 D27 0.07471 -0.00008 0.00200 -0.02054 -0.01872 0.05600 D28 -3.07801 0.00002 0.00047 -0.01401 -0.01361 -3.09162 D29 -0.51495 0.00003 0.00313 0.02913 0.03319 -0.48176 D30 -3.05861 -0.00008 0.00301 -0.02296 -0.02024 -3.07885 D31 0.07185 0.00002 0.00147 -0.01642 -0.01513 0.05672 D32 2.63491 0.00003 0.00413 0.02672 0.03167 2.66658 D33 -0.00476 -0.00001 0.00064 0.00112 0.00170 -0.00306 D34 -3.13997 -0.00005 0.00053 0.00020 0.00067 -3.13930 D35 3.12808 -0.00001 -0.00043 0.00368 0.00331 3.13139 D36 -0.00712 -0.00005 -0.00053 0.00275 0.00227 -0.00485 D37 -0.01101 0.00008 -0.00120 0.00657 0.00545 -0.00556 D38 3.13001 0.00007 -0.00115 0.00553 0.00434 3.13435 D39 -3.14090 -0.00003 0.00042 -0.00033 0.00006 -3.14084 D40 0.00012 -0.00003 0.00046 -0.00137 -0.00105 -0.00093 D41 0.59992 0.00002 -0.00420 -0.05654 -0.06046 0.53946 D42 -2.54224 0.00002 -0.00415 -0.05758 -0.06157 -2.60382 D43 0.26532 0.00006 0.00447 -0.00758 -0.00324 0.26208 D44 -2.32272 0.00014 0.00230 -0.05378 -0.05215 -2.37487 D45 2.08083 -0.00001 -0.00325 -0.05758 -0.06213 2.01870 D46 -0.02748 -0.00004 0.00031 0.00403 0.00440 -0.02308 D47 3.11079 0.00000 0.00015 0.00586 0.00570 3.11648 D48 3.11466 -0.00003 0.00026 0.00502 0.00546 3.12012 D49 -0.03026 0.00000 0.00011 0.00686 0.00676 -0.02350 D50 0.33906 0.00006 -0.00146 -0.01220 -0.01400 0.32506 D51 1.10439 0.00007 -0.00531 -0.02533 -0.03071 1.07367 Item Value Threshold Converged? Maximum Force 0.001348 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.358192 0.001800 NO RMS Displacement 0.061273 0.001200 NO Predicted change in Energy=-3.023050D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.395635 0.237902 -0.459654 2 6 0 0.032013 -0.123354 -0.392040 3 6 0 0.926886 0.775440 0.386071 4 6 0 0.327911 2.003523 0.938779 5 6 0 -0.984644 2.279857 0.809354 6 6 0 -1.873368 1.364559 0.101606 7 1 0 -2.039658 -0.463208 -0.999285 8 1 0 1.000677 2.679903 1.466081 9 1 0 -1.427947 3.183641 1.223350 10 1 0 -2.927071 1.631577 0.051474 11 6 0 2.225032 0.501401 0.598400 12 1 0 2.718015 -0.384553 0.228188 13 6 0 0.470811 -1.222776 -1.027462 14 1 0 -0.190700 -1.870588 -1.594123 15 16 0 -2.106602 -1.202231 -4.423449 16 8 0 -3.011372 -0.590758 -5.308032 17 8 0 -2.041012 -1.567075 -3.065499 18 1 0 1.497792 -1.550882 -1.027248 19 1 0 2.883340 1.143905 1.162422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474197 0.000000 3 C 2.529486 1.487980 0.000000 4 C 2.836132 2.526310 1.473922 0.000000 5 C 2.439032 2.872694 2.469087 1.347558 0.000000 6 C 1.346328 2.467397 2.875657 2.440238 1.458941 7 H 1.094314 2.185421 3.500549 3.930170 3.450889 8 H 3.926084 3.499883 2.190627 1.090024 2.129044 9 H 3.392775 3.959443 3.470693 2.134642 1.088455 10 H 2.132810 3.468814 3.962059 3.394195 2.183500 11 C 3.781288 2.486086 1.343639 2.443624 3.675518 12 H 4.216953 2.769028 2.139780 3.452600 4.598536 13 C 2.437131 1.343515 2.489768 3.780943 4.214343 14 H 2.680414 2.132471 3.488787 4.657606 4.861404 15 S 4.276813 4.689340 6.020358 6.705013 6.384822 16 O 5.177264 5.800659 7.056854 7.543458 7.054819 17 O 3.234947 3.678199 5.119485 5.864743 5.561411 18 H 3.448743 2.142389 2.781218 4.227017 4.920382 19 H 4.664932 3.486024 2.136867 2.705397 4.046770 6 7 8 9 10 6 C 0.000000 7 H 2.140175 0.000000 8 H 3.442682 5.020041 0.000000 9 H 2.183064 4.314372 2.492165 0.000000 10 H 1.088165 2.505938 4.304336 2.455518 0.000000 11 C 4.217669 4.655174 2.645333 4.574848 5.302885 12 H 4.914898 4.914095 3.724584 5.559799 5.996917 13 C 3.669370 2.623012 4.661482 5.299806 4.566951 14 H 4.021573 2.398582 5.611702 5.917277 4.739291 15 S 5.207584 3.503646 7.707964 7.182115 5.359904 16 O 5.863660 4.418801 8.525396 7.707936 5.802602 17 O 4.318928 2.342598 6.915484 6.429571 4.553240 18 H 4.597698 3.700995 4.935925 6.003403 5.556177 19 H 4.878554 5.611746 2.448656 4.769845 5.935731 11 12 13 14 15 11 C 0.000000 12 H 1.079354 0.000000 13 C 2.948475 2.707249 0.000000 14 H 4.033517 3.740287 1.085525 0.000000 15 S 6.847217 6.751537 4.263356 3.481733 0.000000 16 O 7.968606 7.969827 5.554127 4.836039 1.405346 17 O 5.991818 5.907205 3.252905 2.383426 1.407636 18 H 2.717255 2.103660 1.078120 1.809576 4.964614 19 H 1.079028 1.798975 4.027041 5.112283 7.848938 16 17 18 19 16 O 0.000000 17 O 2.631302 0.000000 18 H 6.291226 4.083854 0.000000 19 H 8.923198 7.033774 3.738485 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657831 -0.705144 0.698885 2 6 0 -1.237272 0.601308 0.337379 3 6 0 -2.608348 0.602859 -0.240749 4 6 0 -3.230252 -0.708950 -0.495384 5 6 0 -2.622676 -1.864966 -0.163133 6 6 0 -1.305224 -1.861921 0.463619 7 1 0 0.332390 -0.675158 1.163735 8 1 0 -4.214664 -0.699614 -0.963356 9 1 0 -3.085055 -2.833351 -0.345266 10 1 0 -0.877514 -2.826382 0.730041 11 6 0 -3.277121 1.734092 -0.520781 12 1 0 -2.879552 2.722648 -0.348440 13 6 0 -0.522027 1.722288 0.529371 14 1 0 0.478510 1.709430 0.950233 15 16 0 3.401562 0.248495 -0.251390 16 8 0 4.308403 -0.694752 -0.764149 17 8 0 2.408116 0.325835 0.742855 18 1 0 -0.874652 2.712219 0.288468 19 1 0 -4.272100 1.748237 -0.938056 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8680796 0.3812917 0.3357787 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 311.4853414501 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.010428 0.000987 0.003205 Ang= -1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151198026711E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001012632 0.000429028 0.000362401 2 6 0.000284769 0.000274323 0.000098439 3 6 -0.000224031 -0.000001674 -0.000002914 4 6 -0.000875521 0.000034629 -0.000159303 5 6 0.000493233 -0.000713637 -0.000251123 6 6 -0.000207614 -0.000022043 0.000085153 7 1 -0.000352881 0.000149346 -0.000116851 8 1 0.000112314 -0.000469428 -0.000202851 9 1 0.000104874 0.000052731 0.000018250 10 1 -0.000066950 0.000034210 -0.000058079 11 6 -0.000179578 0.000048845 0.000008495 12 1 -0.000036769 -0.000055255 -0.000017917 13 6 -0.000464108 -0.000112734 -0.000047786 14 1 0.000331012 0.000268186 0.000161068 15 16 -0.000572712 0.000354075 -0.000211400 16 8 0.000738981 -0.000597536 0.000943946 17 8 -0.000193314 0.000211239 -0.000597450 18 1 0.000126913 0.000015341 0.000006497 19 1 -0.000031250 0.000100354 -0.000018575 ------------------------------------------------------------------- Cartesian Forces: Max 0.001012632 RMS 0.000348193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001050271 RMS 0.000210484 Search for a local minimum. Step number 98 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 97 98 DE= -4.74D-05 DEPred=-3.02D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 4.75D-01 DXNew= 3.3375D+00 1.4251D+00 Trust test= 1.57D+00 RLast= 4.75D-01 DXMaxT set to 1.98D+00 ITU= 1 1 1 1 0 -1 1 1 1 1 0 0 0 0 -1 1 0 -1 0 0 ITU= 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 ITU= 1 0 1 -1 -1 1 1 1 0 0 0 1 1 1 1 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 1 1 0 0 0 -1 0 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00011 0.00050 0.00062 0.00249 0.00382 Eigenvalues --- 0.00501 0.00921 0.00988 0.01201 0.01578 Eigenvalues --- 0.01701 0.01873 0.02022 0.02090 0.02164 Eigenvalues --- 0.02388 0.02451 0.02950 0.04171 0.04471 Eigenvalues --- 0.06077 0.06584 0.11885 0.14523 0.15197 Eigenvalues --- 0.15911 0.16023 0.16032 0.16113 0.18388 Eigenvalues --- 0.22888 0.24616 0.25716 0.31329 0.33347 Eigenvalues --- 0.33605 0.33779 0.35464 0.36744 0.37002 Eigenvalues --- 0.37159 0.37308 0.40956 0.42803 0.46151 Eigenvalues --- 0.47781 0.55536 0.64287 0.71797 0.77101 Eigenvalues --- 0.92979 En-DIIS/RFO-DIIS IScMMF= 0 using points: 98 97 96 95 94 RFO step: Lambda=-8.92807040D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17562 0.20027 -0.48292 0.28229 -0.17526 Iteration 1 RMS(Cart)= 0.03626965 RMS(Int)= 0.00076139 Iteration 2 RMS(Cart)= 0.00046686 RMS(Int)= 0.00065439 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00065439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78583 -0.00005 -0.00042 -0.00006 0.00022 2.78605 R2 2.54419 -0.00026 -0.00108 0.00160 0.00087 2.54506 R3 2.06795 0.00017 -0.00037 0.00150 0.00113 2.06908 R4 8.08200 0.00026 0.03684 0.00303 0.04137 8.12337 R5 2.81187 -0.00058 -0.00055 -0.00135 -0.00079 2.81109 R6 2.53887 -0.00020 -0.00011 -0.00034 -0.00045 2.53842 R7 2.78531 -0.00057 0.00066 -0.00236 -0.00137 2.78393 R8 2.53911 -0.00026 0.00012 -0.00020 -0.00008 2.53903 R9 2.54652 -0.00072 0.00017 -0.00031 -0.00006 2.54646 R10 2.05985 -0.00032 0.00023 -0.00069 -0.00045 2.05939 R11 14.25507 -0.00039 0.10837 0.06990 0.17665 14.43172 R12 2.75700 -0.00040 -0.00076 0.00090 0.00055 2.75755 R13 2.05688 0.00001 -0.00003 0.00018 0.00015 2.05703 R14 2.05633 0.00008 0.00007 0.00022 0.00029 2.05662 R15 2.03968 0.00003 0.00004 -0.00008 -0.00004 2.03964 R16 2.03907 0.00003 0.00011 -0.00010 0.00001 2.03908 R17 2.05134 -0.00045 0.00045 -0.00145 -0.00100 2.05034 R18 2.03735 0.00012 -0.00013 0.00008 -0.00006 2.03729 R19 2.65572 -0.00105 -0.00074 -0.00089 -0.00053 2.65519 R20 2.66005 -0.00064 -0.00015 -0.00128 -0.00143 2.65862 A1 2.12891 0.00002 0.00202 -0.00183 -0.00115 2.12776 A2 2.02145 0.00018 0.00126 0.00138 0.00154 2.02298 A3 1.69207 0.00016 -0.00400 0.01172 0.00812 1.70019 A4 2.13281 -0.00020 -0.00329 0.00046 -0.00038 2.13243 A5 2.22581 -0.00007 0.01590 0.00928 0.02404 2.24985 A6 0.69101 -0.00010 -0.01684 -0.02646 -0.04246 0.64855 A7 2.04696 -0.00007 -0.00197 0.00220 0.00122 2.04819 A8 2.08878 0.00023 0.00099 -0.00074 -0.00025 2.08853 A9 2.14742 -0.00016 0.00099 -0.00145 -0.00096 2.14646 A10 2.04315 0.00002 -0.00085 0.00102 0.00077 2.04392 A11 2.14180 0.00008 0.00024 -0.00020 -0.00027 2.14154 A12 2.09821 -0.00009 0.00059 -0.00080 -0.00051 2.09770 A13 2.13019 0.00007 0.00105 -0.00159 -0.00135 2.12884 A14 2.03488 -0.00017 -0.00236 -0.00020 -0.00107 2.03381 A15 1.14045 0.00003 -0.00975 -0.00537 -0.01476 1.12568 A16 2.11810 0.00010 0.00129 0.00181 0.00242 2.12052 A17 1.11499 -0.00003 0.00467 -0.00727 -0.00286 1.11213 A18 2.66209 0.00007 0.01328 0.01874 0.03166 2.69375 A19 2.10746 0.00020 -0.00127 0.00229 0.00167 2.10914 A20 2.12991 -0.00022 0.00118 -0.00253 -0.00168 2.12823 A21 2.04581 0.00002 0.00009 0.00025 0.00001 2.04581 A22 2.10725 -0.00024 -0.00060 -0.00110 -0.00074 2.10651 A23 2.12910 0.00011 0.00035 0.00027 0.00014 2.12923 A24 2.04684 0.00013 0.00025 0.00084 0.00060 2.04744 A25 2.15854 -0.00002 0.00006 -0.00039 -0.00032 2.15821 A26 2.15387 -0.00008 0.00018 -0.00088 -0.00070 2.15317 A27 1.97076 0.00010 -0.00024 0.00127 0.00103 1.97179 A28 2.13674 0.00012 -0.00032 -0.00005 -0.00037 2.13637 A29 2.16525 -0.00011 0.00027 -0.00088 -0.00062 2.16464 A30 1.98119 -0.00001 0.00006 0.00093 0.00099 1.98218 A31 2.14586 0.00029 0.01221 -0.00443 0.00934 2.15519 A32 0.61882 -0.00010 -0.01212 -0.00499 -0.01744 0.60138 A33 2.41885 0.00010 -0.00016 -0.00450 -0.00285 2.41600 A34 0.85449 -0.00020 -0.01535 -0.00452 -0.02069 0.83380 D1 0.05322 0.00000 0.00590 -0.01270 -0.00668 0.04654 D2 -3.08134 0.00000 0.00500 -0.01398 -0.00886 -3.09020 D3 -3.09486 0.00001 0.00468 -0.01068 -0.00577 -3.10064 D4 0.05375 0.00001 0.00378 -0.01196 -0.00795 0.04581 D5 2.55056 0.00011 0.02723 0.01404 0.04078 2.59134 D6 -0.58400 0.00011 0.02633 0.01276 0.03861 -0.54540 D7 -0.00254 0.00000 -0.00105 0.00386 0.00266 0.00012 D8 3.14117 0.00002 -0.00091 0.00055 -0.00011 3.14106 D9 -3.13723 -0.00001 0.00022 0.00171 0.00169 -3.13554 D10 0.00649 0.00001 0.00036 -0.00160 -0.00109 0.00540 D11 -2.29338 -0.00024 -0.01826 -0.03022 -0.04981 -2.34319 D12 0.85034 -0.00022 -0.01812 -0.03354 -0.05259 0.79775 D13 -2.55376 -0.00007 -0.00598 -0.02903 -0.03481 -2.58856 D14 1.47629 0.00009 0.00498 -0.02836 -0.02291 1.45337 D15 -0.10981 0.00010 0.00786 -0.00612 0.00294 -0.10688 D16 -2.36296 0.00027 0.01882 -0.00545 0.01483 -2.34813 D17 1.58688 -0.00021 -0.02139 -0.03218 -0.05476 1.53212 D18 -0.66626 -0.00005 -0.01043 -0.03151 -0.04287 -0.70913 D19 -0.07717 0.00000 -0.00813 0.01565 0.00748 -0.06969 D20 3.05749 0.00003 -0.01095 0.01844 0.00745 3.06494 D21 3.05714 0.00001 -0.00719 0.01698 0.00973 3.06687 D22 -0.09138 0.00004 -0.01001 0.01977 0.00970 -0.08168 D23 -0.00527 0.00006 -0.00048 0.00177 0.00128 -0.00399 D24 3.13873 -0.00002 -0.00037 0.00166 0.00129 3.14001 D25 -3.13942 0.00006 -0.00142 0.00040 -0.00103 -3.14044 D26 0.00458 -0.00002 -0.00131 0.00028 -0.00102 0.00356 D27 0.05600 -0.00001 0.00639 -0.01118 -0.00497 0.05103 D28 -3.09162 0.00003 0.00390 -0.00693 -0.00314 -3.09476 D29 -0.48176 0.00012 0.01649 0.01296 0.02962 -0.45214 D30 -3.07885 -0.00004 0.00914 -0.01391 -0.00494 -3.08378 D31 0.05672 0.00000 0.00665 -0.00965 -0.00311 0.05361 D32 2.66658 0.00009 0.01924 0.01023 0.02965 2.69623 D33 -0.00306 -0.00003 0.00133 -0.00234 -0.00101 -0.00407 D34 -3.13930 -0.00006 0.00132 -0.00259 -0.00128 -3.14057 D35 3.13139 0.00000 -0.00159 0.00055 -0.00104 3.13035 D36 -0.00485 -0.00003 -0.00160 0.00030 -0.00130 -0.00615 D37 -0.00556 0.00003 -0.00152 0.00232 0.00091 -0.00465 D38 3.13435 0.00004 -0.00183 0.00294 0.00109 3.13544 D39 -3.14084 -0.00001 0.00109 -0.00213 -0.00099 3.14135 D40 -0.00093 0.00000 0.00079 -0.00151 -0.00082 -0.00175 D41 0.53946 -0.00009 -0.01597 -0.02156 -0.03730 0.50216 D42 -2.60382 -0.00008 -0.01628 -0.02093 -0.03713 -2.64094 D43 0.26208 0.00006 0.00560 -0.01311 -0.00794 0.25414 D44 -2.37487 -0.00008 -0.00525 -0.03295 -0.03886 -2.41373 D45 2.01870 -0.00027 -0.01689 -0.02556 -0.04338 1.97531 D46 -0.02308 -0.00002 -0.00134 0.00169 0.00040 -0.02268 D47 3.11648 -0.00004 -0.00147 0.00485 0.00305 3.11953 D48 3.12012 -0.00003 -0.00105 0.00110 0.00023 3.12035 D49 -0.02350 -0.00005 -0.00118 0.00426 0.00288 -0.02062 D50 0.32506 -0.00006 -0.00516 -0.01004 -0.01527 0.30979 D51 1.07367 0.00004 -0.01152 -0.02078 -0.03228 1.04139 Item Value Threshold Converged? Maximum Force 0.001050 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.187241 0.001800 NO RMS Displacement 0.036435 0.001200 NO Predicted change in Energy=-2.358484D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.386483 0.267895 -0.485358 2 6 0 0.038067 -0.103271 -0.404772 3 6 0 0.929246 0.776560 0.398063 4 6 0 0.330984 1.994895 0.970814 5 6 0 -0.978613 2.280153 0.831458 6 6 0 -1.864844 1.385585 0.094101 7 1 0 -2.028248 -0.417286 -1.048826 8 1 0 1.002385 2.655444 1.519014 9 1 0 -1.421202 3.177720 1.259704 10 1 0 -2.916042 1.661142 0.035070 11 6 0 2.224735 0.493800 0.614885 12 1 0 2.717127 -0.386764 0.231326 13 6 0 0.477634 -1.196791 -1.049276 14 1 0 -0.180674 -1.831479 -1.633241 15 16 0 -2.134958 -1.258766 -4.433515 16 8 0 -3.063418 -0.689842 -5.321486 17 8 0 -2.044022 -1.574624 -3.065569 18 1 0 1.502344 -1.531681 -1.039476 19 1 0 2.880450 1.123591 1.196017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474313 0.000000 3 C 2.530173 1.487564 0.000000 4 C 2.837720 2.525933 1.473195 0.000000 5 C 2.439169 2.870995 2.467499 1.347529 0.000000 6 C 1.346786 2.467110 2.875803 2.441627 1.459231 7 H 1.094912 2.187023 3.502218 3.932371 3.451577 8 H 3.927415 3.498767 2.189084 1.089783 2.130241 9 H 3.393158 3.957884 3.468804 2.133702 1.088534 10 H 2.133432 3.468915 3.962384 3.395612 2.184271 11 C 3.781860 2.485501 1.343598 2.442594 3.674153 12 H 4.216851 2.768096 2.139542 3.451496 4.596857 13 C 2.436851 1.343276 2.488545 3.780096 4.212713 14 H 2.679362 2.131592 3.487117 4.656612 4.859729 15 S 4.298703 4.721014 6.072565 6.773031 6.448335 16 O 5.207447 5.842717 7.127758 7.636937 7.143249 17 O 3.238012 3.685080 5.134699 5.888506 5.584015 18 H 3.448310 2.141802 2.779017 4.224937 4.917888 19 H 4.665400 3.485235 2.136436 2.703640 4.045109 6 7 8 9 10 6 C 0.000000 7 H 2.140870 0.000000 8 H 3.444404 5.021973 0.000000 9 H 2.183391 4.315308 2.492747 0.000000 10 H 1.088317 2.506566 4.306366 2.456477 0.000000 11 C 4.217956 4.656811 2.642781 4.572972 5.303439 12 H 4.914724 4.915110 3.722031 5.557776 5.997085 13 C 3.669220 2.624324 4.659527 5.298425 4.567343 14 H 4.021148 2.398961 5.609707 5.916089 4.739610 15 S 5.250224 3.489354 7.784379 7.252902 5.394832 16 O 5.922209 4.404712 8.632156 7.808134 5.851627 17 O 4.333411 2.325281 6.942080 6.456056 4.565585 18 H 4.597107 3.702303 4.932327 6.000984 5.556159 19 H 4.878594 5.613283 2.445001 4.767359 5.935998 11 12 13 14 15 11 C 0.000000 12 H 1.079334 0.000000 13 C 2.946166 2.703963 0.000000 14 H 4.030755 3.736451 1.084995 0.000000 15 S 6.896721 6.787036 4.275810 3.462479 0.000000 16 O 8.037790 8.021239 5.572057 4.818371 1.405064 17 O 6.003866 5.911774 3.250684 2.364234 1.406880 18 H 2.713178 2.097969 1.078090 1.809692 4.982363 19 H 1.079033 1.799576 4.024803 5.109561 7.907058 16 17 18 19 16 O 0.000000 17 O 2.628910 0.000000 18 H 6.315891 4.084557 0.000000 19 H 9.005329 7.049248 3.734578 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659973 -0.718523 0.648365 2 6 0 -1.242708 0.593956 0.314572 3 6 0 -2.628765 0.609006 -0.225305 4 6 0 -3.269656 -0.695469 -0.465943 5 6 0 -2.660487 -1.857375 -0.158175 6 6 0 -1.323883 -1.869243 0.427235 7 1 0 0.345660 -0.699393 1.080995 8 1 0 -4.267450 -0.674214 -0.903644 9 1 0 -3.136855 -2.820757 -0.331022 10 1 0 -0.894849 -2.838848 0.672651 11 6 0 -3.294698 1.746930 -0.483992 12 1 0 -2.883609 2.731235 -0.319336 13 6 0 -0.517618 1.709578 0.499027 14 1 0 0.493242 1.687600 0.892590 15 16 0 3.433176 0.250195 -0.238522 16 8 0 4.362862 -0.684024 -0.725477 17 8 0 2.408721 0.312086 0.723753 18 1 0 -0.872628 2.703223 0.277860 19 1 0 -4.300251 1.770396 -0.874664 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9047649 0.3757373 0.3304924 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 311.1984726996 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003107 0.000226 0.000737 Ang= -0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151453806410E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000772991 0.000913783 0.000622984 2 6 -0.000143504 0.000205350 0.000145231 3 6 0.000000061 -0.000246334 -0.000027665 4 6 -0.001150082 0.000118621 -0.000380059 5 6 0.000218881 -0.000504387 -0.000086711 6 6 0.000228125 -0.000234909 -0.000211547 7 1 -0.000079916 0.000240561 0.000126518 8 1 -0.000021937 -0.000277318 -0.000088019 9 1 -0.000001257 0.000027170 -0.000001130 10 1 0.000079989 -0.000008748 0.000028881 11 6 -0.000007709 0.000030541 0.000037363 12 1 0.000038509 -0.000021090 -0.000025770 13 6 -0.000265318 -0.000206452 -0.000192885 14 1 0.000194442 0.000006014 0.000050196 15 16 -0.000587560 0.000419058 -0.000813977 16 8 0.000564245 -0.000392369 0.000582048 17 8 -0.000021666 -0.000031537 0.000263247 18 1 0.000154966 -0.000064861 -0.000027688 19 1 0.000026742 0.000026905 -0.000001015 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150082 RMS 0.000334392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000716172 RMS 0.000187741 Search for a local minimum. Step number 99 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 98 99 DE= -2.56D-05 DEPred=-2.36D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.50D-01 DXNew= 3.3375D+00 7.5025D-01 Trust test= 1.08D+00 RLast= 2.50D-01 DXMaxT set to 1.98D+00 ITU= 1 1 1 1 1 0 -1 1 1 1 1 0 0 0 0 -1 1 0 -1 0 ITU= 0 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 ITU= 0 1 0 1 -1 -1 1 1 1 0 0 0 1 1 1 1 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 -1 1 1 0 0 0 -1 0 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00011 0.00054 0.00063 0.00230 0.00410 Eigenvalues --- 0.00528 0.00940 0.01005 0.01184 0.01578 Eigenvalues --- 0.01701 0.01868 0.02016 0.02086 0.02148 Eigenvalues --- 0.02373 0.02398 0.02976 0.04165 0.04478 Eigenvalues --- 0.05323 0.06302 0.11597 0.14653 0.15194 Eigenvalues --- 0.15907 0.15973 0.16039 0.16080 0.18768 Eigenvalues --- 0.23092 0.24676 0.25617 0.31575 0.33178 Eigenvalues --- 0.33712 0.33885 0.35265 0.36608 0.37062 Eigenvalues --- 0.37150 0.37380 0.40366 0.42805 0.46054 Eigenvalues --- 0.48940 0.55660 0.60769 0.69962 0.77428 Eigenvalues --- 0.96497 En-DIIS/RFO-DIIS IScMMF= 0 using points: 99 98 97 96 95 RFO step: Lambda=-7.46350256D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04728 -0.09126 0.40036 -0.47533 0.11894 Iteration 1 RMS(Cart)= 0.01108315 RMS(Int)= 0.00015693 Iteration 2 RMS(Cart)= 0.00007393 RMS(Int)= 0.00014332 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00014332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78605 -0.00022 -0.00098 -0.00005 -0.00107 2.78498 R2 2.54506 -0.00067 -0.00063 -0.00037 -0.00107 2.54398 R3 2.06908 -0.00017 -0.00032 0.00053 0.00021 2.06929 R4 8.12337 0.00036 0.00201 0.00336 0.00521 8.12858 R5 2.81109 -0.00032 -0.00155 0.00078 -0.00083 2.81026 R6 2.53842 0.00033 0.00029 -0.00009 0.00020 2.53862 R7 2.78393 0.00007 0.00018 0.00029 0.00046 2.78440 R8 2.53903 0.00005 0.00016 -0.00019 -0.00003 2.53900 R9 2.54646 -0.00072 -0.00009 -0.00080 -0.00094 2.54552 R10 2.05939 -0.00023 0.00002 -0.00046 -0.00044 2.05896 R11 14.43172 -0.00039 -0.01262 0.07098 0.05855 14.49027 R12 2.75755 -0.00068 -0.00040 -0.00159 -0.00211 2.75544 R13 2.05703 0.00002 0.00002 0.00004 0.00006 2.05709 R14 2.05662 -0.00008 0.00015 -0.00018 -0.00004 2.05658 R15 2.03964 0.00004 0.00012 -0.00003 0.00009 2.03973 R16 2.03908 0.00003 0.00009 -0.00009 0.00000 2.03908 R17 2.05034 -0.00015 0.00009 -0.00082 -0.00073 2.04961 R18 2.03729 0.00017 0.00005 0.00026 0.00030 2.03760 R19 2.65519 -0.00064 -0.00185 0.00109 -0.00088 2.65430 R20 2.65862 0.00026 0.00010 0.00053 0.00063 2.65925 A1 2.12776 0.00028 0.00286 0.00003 0.00316 2.13092 A2 2.02298 -0.00003 -0.00037 0.00287 0.00209 2.02508 A3 1.70019 0.00001 -0.00697 0.01010 0.00339 1.70358 A4 2.13243 -0.00025 -0.00249 -0.00289 -0.00525 2.12718 A5 2.24985 -0.00017 0.00428 -0.00200 0.00215 2.25200 A6 0.64855 -0.00003 0.00081 -0.01108 -0.01005 0.63850 A7 2.04819 -0.00029 -0.00185 0.00012 -0.00176 2.04643 A8 2.08853 0.00022 0.00103 -0.00022 0.00083 2.08936 A9 2.14646 0.00007 0.00081 0.00010 0.00093 2.14739 A10 2.04392 -0.00015 -0.00053 -0.00002 -0.00056 2.04337 A11 2.14154 0.00014 0.00030 0.00056 0.00086 2.14240 A12 2.09770 0.00001 0.00023 -0.00053 -0.00029 2.09741 A13 2.12884 0.00019 0.00220 -0.00057 0.00184 2.13068 A14 2.03381 -0.00022 -0.00227 -0.00084 -0.00286 2.03096 A15 1.12568 0.00018 -0.00324 -0.00147 -0.00459 1.12109 A16 2.12052 0.00002 0.00004 0.00142 0.00101 2.12154 A17 1.11213 -0.00003 0.00675 -0.00528 0.00118 1.11331 A18 2.69375 0.00006 -0.00006 0.01080 0.01056 2.70430 A19 2.10914 -0.00008 -0.00208 0.00129 -0.00087 2.10827 A20 2.12823 0.00004 0.00133 -0.00102 0.00036 2.12859 A21 2.04581 0.00005 0.00074 -0.00027 0.00051 2.04632 A22 2.10651 0.00004 -0.00092 -0.00017 -0.00118 2.10533 A23 2.12923 0.00000 0.00038 0.00020 0.00063 2.12987 A24 2.04744 -0.00005 0.00054 -0.00004 0.00055 2.04799 A25 2.15821 0.00002 -0.00004 0.00010 0.00006 2.15827 A26 2.15317 -0.00001 0.00012 0.00000 0.00012 2.15329 A27 1.97179 -0.00001 -0.00008 -0.00010 -0.00018 1.97161 A28 2.13637 0.00017 0.00007 0.00080 0.00087 2.13724 A29 2.16464 -0.00005 0.00003 -0.00037 -0.00034 2.16429 A30 1.98218 -0.00011 -0.00010 -0.00043 -0.00053 1.98165 A31 2.15519 0.00039 0.00015 0.01764 0.01742 2.17262 A32 0.60138 -0.00014 -0.00148 -0.00836 -0.00980 0.59157 A33 2.41600 0.00019 -0.00232 0.00564 0.00321 2.41921 A34 0.83380 -0.00026 0.00065 -0.01727 -0.01661 0.81719 D1 0.04654 0.00001 0.00001 -0.00688 -0.00694 0.03960 D2 -3.09020 0.00001 0.00007 -0.00791 -0.00788 -3.09808 D3 -3.10064 0.00004 -0.00114 -0.00504 -0.00618 -3.10681 D4 0.04581 0.00004 -0.00108 -0.00608 -0.00712 0.03869 D5 2.59134 0.00007 0.00198 0.00299 0.00479 2.59614 D6 -0.54540 0.00006 0.00204 0.00195 0.00385 -0.54155 D7 0.00012 -0.00002 -0.00094 -0.00070 -0.00156 -0.00144 D8 3.14106 0.00005 -0.00092 0.00117 0.00036 3.14142 D9 -3.13554 -0.00006 0.00027 -0.00267 -0.00238 -3.13792 D10 0.00540 0.00002 0.00029 -0.00080 -0.00047 0.00493 D11 -2.34319 -0.00025 0.00097 -0.01860 -0.01789 -2.36109 D12 0.79775 -0.00017 0.00098 -0.01673 -0.01598 0.78177 D13 -2.58856 -0.00020 0.00712 -0.01597 -0.00851 -2.59708 D14 1.45337 -0.00006 0.01101 -0.00515 0.00619 1.45956 D15 -0.10688 0.00010 0.00871 -0.00344 0.00504 -0.10184 D16 -2.34813 0.00024 0.01260 0.00738 0.01974 -2.32839 D17 1.53212 -0.00016 -0.00043 -0.01408 -0.01465 1.51747 D18 -0.70913 -0.00002 0.00346 -0.00326 0.00005 -0.70908 D19 -0.06969 0.00002 0.00001 0.01187 0.01184 -0.05785 D20 3.06494 0.00004 -0.00108 0.01397 0.01289 3.07782 D21 3.06687 0.00003 -0.00005 0.01294 0.01282 3.07969 D22 -0.08168 0.00005 -0.00114 0.01504 0.01386 -0.06782 D23 -0.00399 0.00000 -0.00155 0.00353 0.00197 -0.00202 D24 3.14001 -0.00001 -0.00055 0.00237 0.00180 -3.14137 D25 -3.14044 0.00000 -0.00147 0.00244 0.00098 -3.13946 D26 0.00356 -0.00002 -0.00047 0.00127 0.00081 0.00437 D27 0.05103 -0.00001 0.00136 -0.01020 -0.00887 0.04216 D28 -3.09476 -0.00001 -0.00166 -0.00736 -0.00906 -3.10382 D29 -0.45214 0.00010 -0.00247 0.00457 0.00229 -0.44985 D30 -3.08378 -0.00003 0.00242 -0.01225 -0.00989 -3.09367 D31 0.05361 -0.00003 -0.00059 -0.00941 -0.01008 0.04353 D32 2.69623 0.00008 -0.00140 0.00252 0.00127 2.69750 D33 -0.00407 0.00001 0.00109 0.00026 0.00133 -0.00274 D34 -3.14057 -0.00003 0.00045 0.00007 0.00049 -3.14008 D35 3.13035 0.00003 -0.00004 0.00243 0.00241 3.13276 D36 -0.00615 -0.00001 -0.00069 0.00223 0.00157 -0.00459 D37 -0.00465 0.00000 -0.00228 0.00276 0.00049 -0.00416 D38 3.13544 0.00001 -0.00204 0.00306 0.00097 3.13641 D39 3.14135 0.00000 0.00089 -0.00021 0.00070 -3.14113 D40 -0.00175 0.00001 0.00113 0.00008 0.00118 -0.00057 D41 0.50216 -0.00005 -0.00131 -0.01107 -0.01227 0.48989 D42 -2.64094 -0.00005 -0.00107 -0.01078 -0.01179 -2.65273 D43 0.25414 0.00010 0.00859 0.00001 0.00868 0.26282 D44 -2.41373 -0.00005 0.00923 -0.01222 -0.00259 -2.41632 D45 1.97531 -0.00005 -0.00243 -0.00672 -0.00944 1.96588 D46 -0.02268 0.00002 0.00210 0.00299 0.00505 -0.01763 D47 3.11953 -0.00006 0.00209 0.00121 0.00322 3.12275 D48 3.12035 0.00001 0.00188 0.00271 0.00459 3.12494 D49 -0.02062 -0.00007 0.00186 0.00093 0.00277 -0.01786 D50 0.30979 -0.00008 0.00010 -0.00240 -0.00197 0.30781 D51 1.04139 0.00003 -0.00144 0.00009 -0.00137 1.04002 Item Value Threshold Converged? Maximum Force 0.000716 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.053500 0.001800 NO RMS Displacement 0.011104 0.001200 NO Predicted change in Energy=-1.261519D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.381543 0.276149 -0.491790 2 6 0 0.040397 -0.101490 -0.405743 3 6 0 0.930520 0.776231 0.399752 4 6 0 0.329035 1.989369 0.980730 5 6 0 -0.979065 2.277756 0.838617 6 6 0 -1.861891 1.391195 0.089795 7 1 0 -2.025224 -0.402140 -1.061593 8 1 0 0.999691 2.642722 1.537933 9 1 0 -1.422378 3.172194 1.272703 10 1 0 -2.912111 1.669215 0.025495 11 6 0 2.227788 0.497856 0.611449 12 1 0 2.723403 -0.377556 0.220194 13 6 0 0.477977 -1.198212 -1.046366 14 1 0 -0.179376 -1.830757 -1.633006 15 16 0 -2.142589 -1.265492 -4.434723 16 8 0 -3.069135 -0.718153 -5.337399 17 8 0 -2.054469 -1.561313 -3.061779 18 1 0 1.501193 -1.537916 -1.030435 19 1 0 2.882246 1.126624 1.195097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473746 0.000000 3 C 2.527956 1.487123 0.000000 4 C 2.833640 2.525334 1.473440 0.000000 5 C 2.436884 2.872028 2.468541 1.347029 0.000000 6 C 1.346218 2.468271 2.876076 2.439617 1.458117 7 H 1.095023 2.187994 3.501501 3.928477 3.447765 8 H 3.923101 3.496973 2.187243 1.089553 2.130192 9 H 3.391486 3.959027 3.469699 2.133488 1.088566 10 H 2.133273 3.469677 3.962739 3.394112 2.183610 11 C 3.780682 2.485674 1.343582 2.442589 3.674718 12 H 4.217207 2.768850 2.139602 3.451630 4.597978 13 C 2.437028 1.343381 2.488870 3.780473 4.214081 14 H 2.680790 2.131863 3.487171 4.656550 4.860895 15 S 4.301462 4.727897 6.081512 6.784554 6.458832 16 O 5.226522 5.862653 7.151596 7.667919 7.175447 17 O 3.230161 3.684301 5.133855 5.884752 5.577457 18 H 3.448353 2.141842 2.779637 4.226166 4.919796 19 H 4.663560 3.485264 2.136489 2.703548 4.044986 6 7 8 9 10 6 C 0.000000 7 H 2.137386 0.000000 8 H 3.442684 5.017851 0.000000 9 H 2.182750 4.311406 2.493412 0.000000 10 H 1.088298 2.501767 4.305505 2.456375 0.000000 11 C 4.218489 4.658022 2.639516 4.573079 5.304147 12 H 4.916340 4.918642 3.718831 5.558417 5.998849 13 C 3.670268 2.626781 4.658708 5.299988 4.567681 14 H 4.022422 2.403043 5.608660 5.917577 4.740071 15 S 5.254336 3.483843 7.798762 7.265430 5.394276 16 O 5.946531 4.412725 8.667238 7.844747 5.872377 17 O 4.322824 2.311987 6.939680 6.449291 4.550068 18 H 4.598363 3.704940 4.932115 6.003070 5.556791 19 H 4.878373 5.613647 2.441333 4.766568 5.936072 11 12 13 14 15 11 C 0.000000 12 H 1.079380 0.000000 13 C 2.947344 2.705474 0.000000 14 H 4.031681 3.737950 1.084607 0.000000 15 S 6.904596 6.792243 4.284023 3.467470 0.000000 16 O 8.057596 8.034696 5.587972 4.828160 1.404597 17 O 6.005872 5.916138 3.256841 2.372755 1.407214 18 H 2.714423 2.098644 1.078251 1.809187 4.994050 19 H 1.079032 1.799507 4.026106 5.110558 7.916190 16 17 18 19 16 O 0.000000 17 O 2.630383 0.000000 18 H 6.333234 4.095075 0.000000 19 H 9.027494 7.051040 3.736319 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.661879 -0.720304 0.633865 2 6 0 -1.245582 0.594240 0.312629 3 6 0 -2.632908 0.610820 -0.222710 4 6 0 -3.277209 -0.693501 -0.456479 5 6 0 -2.667494 -1.856592 -0.156555 6 6 0 -1.325800 -1.870636 0.414205 7 1 0 0.347477 -0.707119 1.058248 8 1 0 -4.279534 -0.668548 -0.882913 9 1 0 -3.147218 -2.819004 -0.325683 10 1 0 -0.893750 -2.840864 0.651651 11 6 0 -3.297337 1.748842 -0.484722 12 1 0 -2.883317 2.733145 -0.327248 13 6 0 -0.521318 1.709237 0.504714 14 1 0 0.490747 1.686022 0.894018 15 16 0 3.437844 0.249411 -0.234752 16 8 0 4.386159 -0.666472 -0.719260 17 8 0 2.403891 0.293490 0.718795 18 1 0 -0.878897 2.704377 0.293862 19 1 0 -4.304245 1.772635 -0.871865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9138680 0.3743411 0.3293239 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 311.1368372623 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001630 0.000215 -0.000080 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151584499233E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112274 0.000129668 -0.000060347 2 6 -0.000138931 0.000053592 0.000059131 3 6 0.000020324 -0.000088140 0.000082279 4 6 -0.000208205 -0.000057235 -0.000149271 5 6 0.000186982 0.000172663 0.000174271 6 6 -0.000214931 0.000000962 0.000001948 7 1 0.000145509 -0.000093824 -0.000048199 8 1 -0.000038250 -0.000018381 0.000019669 9 1 0.000021745 0.000056773 0.000040206 10 1 0.000039433 -0.000020231 -0.000015041 11 6 0.000038770 -0.000022641 -0.000021168 12 1 0.000004881 -0.000019076 -0.000001355 13 6 -0.000105254 -0.000052474 -0.000094407 14 1 0.000039377 -0.000024694 0.000029086 15 16 -0.000250029 0.000144566 -0.000212317 16 8 0.000331846 -0.000258181 0.000475457 17 8 -0.000118292 0.000086858 -0.000262204 18 1 0.000108739 -0.000023420 -0.000014591 19 1 0.000024013 0.000033214 -0.000003147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475457 RMS 0.000131818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000549853 RMS 0.000079079 Search for a local minimum. Step number 100 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 98 99 100 DE= -1.31D-05 DEPred=-1.26D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 8.72D-02 DXNew= 3.3375D+00 2.6174D-01 Trust test= 1.04D+00 RLast= 8.72D-02 DXMaxT set to 1.98D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 0 0 0 0 -1 1 0 -1 ITU= 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 ITU= 0 0 1 0 1 -1 -1 1 1 1 0 0 0 1 1 1 1 0 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 -1 1 1 0 0 0 -1 0 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00007 0.00055 0.00062 0.00283 0.00390 Eigenvalues --- 0.00532 0.00953 0.01017 0.01209 0.01574 Eigenvalues --- 0.01703 0.01862 0.02011 0.02081 0.02166 Eigenvalues --- 0.02300 0.02430 0.02976 0.04168 0.04486 Eigenvalues --- 0.05748 0.06881 0.11356 0.13867 0.15193 Eigenvalues --- 0.15928 0.15962 0.16037 0.16079 0.18776 Eigenvalues --- 0.23064 0.24699 0.25718 0.31795 0.33202 Eigenvalues --- 0.33746 0.34114 0.35372 0.36588 0.37089 Eigenvalues --- 0.37166 0.37516 0.40744 0.42916 0.45821 Eigenvalues --- 0.47780 0.55452 0.58333 0.71611 0.78286 Eigenvalues --- 0.97986 Eigenvalue 1 is 7.22D-05 Eigenvector: R11 R4 D11 D12 D17 1 0.77614 0.26561 -0.16776 -0.16617 -0.15103 D51 A6 A32 D41 D42 1 -0.14791 -0.13273 -0.12589 -0.12507 -0.12190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 100 99 98 97 96 RFO step: Lambda=-1.60390932D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72092 0.59749 -0.25407 0.24062 -0.30495 Iteration 1 RMS(Cart)= 0.03101528 RMS(Int)= 0.00100353 Iteration 2 RMS(Cart)= 0.00040913 RMS(Int)= 0.00094111 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00094111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78498 -0.00005 -0.00030 0.00040 0.00078 2.78576 R2 2.54398 0.00016 0.00014 0.00030 0.00107 2.54506 R3 2.06929 0.00000 0.00007 0.00030 0.00038 2.06967 R4 8.12858 0.00009 0.04319 0.02931 0.07456 8.20315 R5 2.81026 0.00003 -0.00105 0.00115 0.00125 2.81150 R6 2.53862 0.00013 0.00016 0.00003 0.00019 2.53881 R7 2.78440 0.00008 -0.00033 0.00035 0.00039 2.78478 R8 2.53900 0.00006 0.00021 -0.00018 0.00003 2.53903 R9 2.54552 -0.00011 0.00041 -0.00081 -0.00016 2.54535 R10 2.05896 -0.00002 0.00011 -0.00012 -0.00001 2.05895 R11 14.49027 -0.00008 0.11430 0.07866 0.19080 14.68107 R12 2.75544 0.00018 0.00061 -0.00038 0.00108 2.75652 R13 2.05709 0.00005 0.00003 0.00001 0.00005 2.05714 R14 2.05658 -0.00004 0.00018 -0.00034 -0.00016 2.05643 R15 2.03973 0.00002 0.00002 -0.00003 -0.00001 2.03973 R16 2.03908 0.00003 0.00004 -0.00006 -0.00002 2.03905 R17 2.04961 -0.00003 0.00014 -0.00031 -0.00017 2.04944 R18 2.03760 0.00011 -0.00016 0.00032 0.00016 2.03776 R19 2.65430 -0.00055 -0.00093 0.00052 0.00110 2.65541 R20 2.65925 -0.00028 -0.00037 0.00008 -0.00030 2.65895 A1 2.13092 0.00001 0.00081 -0.00094 -0.00215 2.12877 A2 2.02508 -0.00008 -0.00088 0.00007 -0.00239 2.02269 A3 1.70358 0.00001 -0.00251 0.00711 0.00499 1.70857 A4 2.12718 0.00007 0.00007 0.00089 0.00455 2.13173 A5 2.25200 0.00002 0.01972 0.00302 0.02096 2.27296 A6 0.63850 -0.00008 -0.02275 -0.01324 -0.03471 0.60380 A7 2.04643 0.00001 -0.00006 0.00058 0.00127 2.04769 A8 2.08936 0.00003 -0.00003 -0.00043 -0.00084 2.08852 A9 2.14739 -0.00004 0.00010 -0.00015 -0.00043 2.14696 A10 2.04337 -0.00003 0.00037 -0.00007 0.00067 2.04403 A11 2.14240 0.00000 -0.00018 0.00030 -0.00007 2.14233 A12 2.09741 0.00003 -0.00019 -0.00021 -0.00059 2.09682 A13 2.13068 0.00009 0.00076 -0.00033 -0.00091 2.12978 A14 2.03096 0.00002 -0.00086 0.00061 0.00250 2.03345 A15 1.12109 -0.00003 -0.01402 -0.00316 -0.01600 1.10509 A16 2.12154 -0.00012 0.00008 -0.00027 -0.00159 2.11995 A17 1.11331 0.00010 0.00655 -0.00243 0.00293 1.11624 A18 2.70430 0.00004 0.01647 0.01006 0.02600 2.73031 A19 2.10827 -0.00006 -0.00084 0.00074 0.00054 2.10881 A20 2.12859 -0.00002 0.00050 -0.00087 -0.00069 2.12790 A21 2.04632 0.00008 0.00034 0.00013 0.00015 2.04647 A22 2.10533 -0.00003 -0.00028 0.00052 0.00133 2.10665 A23 2.12987 0.00000 -0.00003 -0.00030 -0.00087 2.12899 A24 2.04799 0.00003 0.00031 -0.00022 -0.00045 2.04754 A25 2.15827 0.00000 -0.00011 -0.00001 -0.00012 2.15815 A26 2.15329 0.00000 -0.00010 -0.00001 -0.00011 2.15318 A27 1.97161 0.00000 0.00022 0.00002 0.00024 1.97185 A28 2.13724 0.00005 -0.00053 0.00059 0.00006 2.13730 A29 2.16429 -0.00003 0.00008 -0.00032 -0.00024 2.16405 A30 1.98165 -0.00003 0.00045 -0.00027 0.00018 1.98183 A31 2.17262 0.00003 0.00690 0.00856 0.01715 2.18977 A32 0.59157 -0.00001 -0.01606 -0.01020 -0.02658 0.56499 A33 2.41921 -0.00001 -0.00298 0.00227 0.00193 2.42114 A34 0.81719 -0.00001 -0.01245 -0.00905 -0.02245 0.79474 D1 0.03960 -0.00002 -0.00679 -0.00718 -0.01389 0.02571 D2 -3.09808 -0.00001 -0.00765 -0.00733 -0.01472 -3.11279 D3 -3.10681 -0.00002 -0.00685 -0.00504 -0.01163 -3.11844 D4 0.03869 0.00000 -0.00771 -0.00520 -0.01245 0.02624 D5 2.59614 0.00004 0.02121 0.00627 0.02624 2.62238 D6 -0.54155 0.00005 0.02036 0.00611 0.02542 -0.51613 D7 -0.00144 0.00002 0.00125 0.00060 0.00164 0.00020 D8 3.14142 0.00002 -0.00010 0.00176 0.00201 -3.13975 D9 -3.13792 0.00001 0.00130 -0.00165 -0.00074 -3.13867 D10 0.00493 0.00001 -0.00005 -0.00050 -0.00037 0.00456 D11 -2.36109 -0.00006 -0.02289 -0.01807 -0.04267 -2.40376 D12 0.78177 -0.00006 -0.02424 -0.01691 -0.04230 0.73947 D13 -2.59708 -0.00007 -0.01176 -0.00919 -0.02069 -2.61777 D14 1.45956 0.00000 -0.00412 -0.00460 -0.00795 1.45162 D15 -0.10184 0.00000 0.00670 0.00383 0.01184 -0.09000 D16 -2.32839 0.00006 0.01435 0.00842 0.02459 -2.30380 D17 1.51747 0.00003 -0.02589 -0.00838 -0.03598 1.48149 D18 -0.70908 0.00009 -0.01825 -0.00379 -0.02323 -0.73231 D19 -0.05785 0.00001 0.00811 0.01036 0.01851 -0.03934 D20 3.07782 0.00003 0.00760 0.01290 0.02072 3.09855 D21 3.07969 -0.00001 0.00899 0.01053 0.01937 3.09906 D22 -0.06782 0.00002 0.00848 0.01306 0.02158 -0.04624 D23 -0.00202 -0.00003 -0.00139 0.00142 -0.00008 -0.00209 D24 -3.14137 -0.00002 0.00018 0.00081 0.00090 -3.14047 D25 -3.13946 -0.00002 -0.00230 0.00124 -0.00095 -3.14042 D26 0.00437 -0.00001 -0.00072 0.00064 0.00002 0.00439 D27 0.04216 0.00001 -0.00423 -0.00779 -0.01227 0.02989 D28 -3.10382 0.00001 -0.00547 -0.00617 -0.01175 -3.11557 D29 -0.44985 0.00004 0.00915 0.00457 0.01510 -0.43475 D30 -3.09367 -0.00001 -0.00373 -0.01026 -0.01443 -3.10810 D31 0.04353 -0.00002 -0.00497 -0.00864 -0.01390 0.02963 D32 2.69750 0.00002 0.00964 0.00210 0.01294 2.71045 D33 -0.00274 -0.00002 0.00077 -0.00117 -0.00049 -0.00323 D34 -3.14008 -0.00003 0.00012 -0.00114 -0.00112 -3.14120 D35 3.13276 0.00001 0.00024 0.00145 0.00178 3.13454 D36 -0.00459 -0.00001 -0.00041 0.00147 0.00116 -0.00342 D37 -0.00416 -0.00001 -0.00137 0.00124 -0.00002 -0.00417 D38 3.13641 0.00001 -0.00118 0.00214 0.00084 3.13725 D39 -3.14113 -0.00001 -0.00007 -0.00046 -0.00058 3.14147 D40 -0.00057 0.00001 0.00012 0.00044 0.00028 -0.00029 D41 0.48989 -0.00008 -0.02159 -0.01135 -0.03219 0.45770 D42 -2.65273 -0.00006 -0.02140 -0.01045 -0.03133 -2.68406 D43 0.26282 -0.00002 0.00561 0.00276 0.00829 0.27110 D44 -2.41632 -0.00011 -0.00936 -0.00803 -0.01760 -2.43392 D45 1.96588 -0.00004 -0.02053 -0.00443 -0.02661 1.93926 D46 -0.01763 0.00000 0.00307 0.00259 0.00577 -0.01186 D47 3.12275 0.00000 0.00436 0.00149 0.00541 3.12817 D48 3.12494 -0.00002 0.00288 0.00173 0.00495 3.12989 D49 -0.01786 -0.00002 0.00417 0.00063 0.00459 -0.01326 D50 0.30781 -0.00002 -0.00723 -0.00486 -0.01176 0.29605 D51 1.04002 0.00000 -0.02397 -0.01302 -0.03706 1.00297 Item Value Threshold Converged? Maximum Force 0.000550 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.168330 0.001800 NO RMS Displacement 0.031056 0.001200 NO Predicted change in Energy=-9.823581D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.375481 0.302365 -0.508411 2 6 0 0.042851 -0.087193 -0.409793 3 6 0 0.933377 0.778218 0.409674 4 6 0 0.332034 1.981102 1.012237 5 6 0 -0.973634 2.277329 0.864808 6 6 0 -1.853721 1.410739 0.088770 7 1 0 -2.014337 -0.363244 -1.098614 8 1 0 0.998718 2.620999 1.589457 9 1 0 -1.416888 3.164324 1.314028 10 1 0 -2.901022 1.697608 0.017509 11 6 0 2.231827 0.499024 0.612990 12 1 0 2.728187 -0.368248 0.204919 13 6 0 0.477122 -1.184641 -1.051631 14 1 0 -0.179891 -1.808605 -1.647600 15 16 0 -2.165438 -1.317494 -4.457537 16 8 0 -3.098043 -0.807229 -5.376455 17 8 0 -2.064829 -1.554356 -3.074213 18 1 0 1.497136 -1.533589 -1.026729 19 1 0 2.886504 1.119172 1.205524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474160 0.000000 3 C 2.529850 1.487783 0.000000 4 C 2.836571 2.526586 1.473644 0.000000 5 C 2.438789 2.872075 2.468030 1.346943 0.000000 6 C 1.346785 2.467660 2.875930 2.440415 1.458686 7 H 1.095222 2.186939 3.502411 3.931552 3.451190 8 H 3.926058 3.499283 2.189064 1.089550 2.129178 9 H 3.393200 3.959136 3.469165 2.133031 1.088592 10 H 2.133206 3.469076 3.962535 3.394481 2.183762 11 C 3.782709 2.486232 1.343599 2.442369 3.674338 12 H 4.218845 2.769096 2.139545 3.451486 4.597609 13 C 2.436887 1.343481 2.489256 3.781869 4.214579 14 H 2.680184 2.131910 3.487606 4.658184 4.861798 15 S 4.340919 4.772255 6.138762 6.858318 6.532267 16 O 5.281692 5.920422 7.228089 7.768886 7.278803 17 O 3.241289 3.700543 5.154377 5.911301 5.602535 18 H 3.448378 2.141872 2.779484 4.227044 4.919930 19 H 4.665755 3.485819 2.136431 2.702888 4.044513 6 7 8 9 10 6 C 0.000000 7 H 2.140723 0.000000 8 H 3.442847 5.020949 0.000000 9 H 2.183378 4.315266 2.491228 0.000000 10 H 1.088215 2.505804 4.304840 2.456597 0.000000 11 C 4.218735 4.658648 2.641368 4.572570 5.304464 12 H 4.916519 4.918410 3.720699 5.557952 5.999239 13 C 3.670061 2.623790 4.661578 5.300672 4.567525 14 H 4.022545 2.399093 5.611511 5.918735 4.740324 15 S 5.311246 3.495109 7.879705 7.345610 5.445912 16 O 6.027968 4.435252 8.778390 7.960029 5.950451 17 O 4.340601 2.307442 6.969126 6.476297 4.564343 18 H 4.598004 3.702069 4.934922 6.003421 5.556515 19 H 4.878718 5.614700 2.442668 4.765879 5.936449 11 12 13 14 15 11 C 0.000000 12 H 1.079377 0.000000 13 C 2.946978 2.704202 0.000000 14 H 4.031352 3.736760 1.084517 0.000000 15 S 6.953122 6.825476 4.312884 3.475533 0.000000 16 O 8.123254 8.080185 5.623908 4.839703 1.405180 17 O 6.022714 5.927272 3.269410 2.377574 1.407058 18 H 2.712925 2.095343 1.078337 1.809291 5.023105 19 H 1.079020 1.799637 4.025845 5.110282 7.970554 16 17 18 19 16 O 0.000000 17 O 2.631738 0.000000 18 H 6.368939 4.108554 0.000000 19 H 9.102103 7.069626 3.735029 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.673386 -0.734595 0.593936 2 6 0 -1.256325 0.587383 0.301187 3 6 0 -2.652285 0.619638 -0.212384 4 6 0 -3.316764 -0.676995 -0.433374 5 6 0 -2.710950 -1.846991 -0.153458 6 6 0 -1.354201 -1.877030 0.381420 7 1 0 0.346945 -0.729838 0.991949 8 1 0 -4.329691 -0.642435 -0.833254 9 1 0 -3.204939 -2.803726 -0.313665 10 1 0 -0.924710 -2.852938 0.599026 11 6 0 -3.306116 1.765096 -0.468682 12 1 0 -2.877061 2.744541 -0.321530 13 6 0 -0.523608 1.695854 0.499579 14 1 0 0.493869 1.661817 0.873423 15 16 0 3.475316 0.249708 -0.220311 16 8 0 4.447624 -0.646360 -0.695928 17 8 0 2.408678 0.263487 0.697243 18 1 0 -0.879752 2.695873 0.310017 19 1 0 -4.318313 1.800194 -0.840852 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9418376 0.3676902 0.3236501 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 310.6495358536 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004124 0.000482 0.001102 Ang= -0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151657003790E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000595548 0.000719465 0.000567987 2 6 0.000021992 0.000234753 0.000131439 3 6 -0.000153229 -0.000066499 -0.000057273 4 6 -0.000374115 -0.000310527 -0.000278018 5 6 -0.000169747 -0.000114563 -0.000173347 6 6 -0.000019160 -0.000514230 -0.000253868 7 1 -0.000050843 0.000268566 0.000126782 8 1 0.000130837 -0.000189276 -0.000058672 9 1 -0.000057145 0.000010428 0.000005360 10 1 0.000020725 0.000020181 -0.000023226 11 6 -0.000030027 -0.000053492 -0.000040528 12 1 0.000023592 -0.000006862 -0.000003625 13 6 -0.000069944 0.000027947 0.000015930 14 1 0.000041261 -0.000005505 0.000002501 15 16 -0.000647270 0.000373165 -0.000747391 16 8 0.000781929 -0.000492121 0.001005630 17 8 -0.000133368 0.000116014 -0.000217700 18 1 0.000064187 -0.000030982 -0.000012369 19 1 0.000024778 0.000013538 0.000010389 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005630 RMS 0.000303373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001038432 RMS 0.000166764 Search for a local minimum. Step number 101 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 98 99 100 101 DE= -7.25D-06 DEPred=-9.82D-06 R= 7.38D-01 TightC=F SS= 1.41D+00 RLast= 2.50D-01 DXNew= 3.3375D+00 7.4873D-01 Trust test= 7.38D-01 RLast= 2.50D-01 DXMaxT set to 1.98D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 0 0 0 -1 1 0 ITU= -1 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 0 0 ITU= 0 0 0 1 0 1 -1 -1 1 1 1 0 0 0 1 1 1 1 0 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 -1 1 1 0 0 0 -1 0 1 0 -1 1 1 1 0 1 Eigenvalues --- 0.00009 0.00063 0.00064 0.00285 0.00382 Eigenvalues --- 0.00511 0.00964 0.01002 0.01209 0.01572 Eigenvalues --- 0.01705 0.01855 0.02013 0.02103 0.02167 Eigenvalues --- 0.02273 0.02445 0.02950 0.04162 0.04482 Eigenvalues --- 0.05570 0.07197 0.11295 0.13829 0.15358 Eigenvalues --- 0.15934 0.15976 0.16075 0.16151 0.18640 Eigenvalues --- 0.23012 0.24679 0.25721 0.32008 0.33169 Eigenvalues --- 0.33725 0.33966 0.35442 0.36538 0.37106 Eigenvalues --- 0.37185 0.37844 0.41201 0.42818 0.46428 Eigenvalues --- 0.47880 0.55426 0.62194 0.71597 0.78189 Eigenvalues --- 0.97586 Eigenvalue 1 is 8.70D-05 Eigenvector: R11 R4 D17 D12 D11 1 -0.72922 -0.26834 0.20156 0.18095 0.18022 D45 D51 D18 A6 D13 1 0.15954 0.15894 0.14105 0.13687 0.13287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 101 100 99 98 97 RFO step: Lambda=-6.04405760D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78803 0.83990 -0.02335 -0.67995 0.07538 Iteration 1 RMS(Cart)= 0.02398207 RMS(Int)= 0.00061650 Iteration 2 RMS(Cart)= 0.00030634 RMS(Int)= 0.00056730 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00056730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78576 -0.00013 -0.00080 -0.00028 -0.00058 2.78518 R2 2.54506 -0.00070 -0.00023 -0.00065 -0.00049 2.54457 R3 2.06967 -0.00020 0.00069 -0.00024 0.00045 2.07012 R4 8.20315 0.00038 0.00397 0.03157 0.03687 8.24001 R5 2.81150 -0.00040 -0.00136 -0.00011 -0.00066 2.81084 R6 2.53881 0.00002 -0.00021 0.00038 0.00018 2.53899 R7 2.78478 -0.00017 -0.00070 0.00021 -0.00025 2.78453 R8 2.53903 0.00002 -0.00019 0.00035 0.00016 2.53919 R9 2.54535 0.00008 -0.00082 0.00091 0.00027 2.54563 R10 2.05895 -0.00006 -0.00055 0.00029 -0.00026 2.05869 R11 14.68107 -0.00044 0.07452 0.04701 0.12012 14.80119 R12 2.75652 -0.00030 -0.00119 0.00034 -0.00029 2.75623 R13 2.05714 0.00003 0.00007 0.00023 0.00030 2.05744 R14 2.05643 -0.00001 0.00016 -0.00030 -0.00014 2.05629 R15 2.03973 0.00002 0.00003 0.00001 0.00004 2.03977 R16 2.03905 0.00003 0.00000 0.00004 0.00004 2.03909 R17 2.04944 -0.00002 -0.00098 0.00011 -0.00088 2.04856 R18 2.03776 0.00007 0.00015 0.00028 0.00043 2.03819 R19 2.65541 -0.00104 -0.00128 -0.00081 -0.00108 2.65432 R20 2.65895 -0.00024 -0.00036 -0.00007 -0.00043 2.65853 A1 2.12877 0.00021 0.00178 0.00093 0.00135 2.13011 A2 2.02269 0.00001 0.00299 -0.00187 0.00032 2.02301 A3 1.70857 0.00003 0.00597 0.00032 0.00647 1.71504 A4 2.13173 -0.00023 -0.00476 0.00095 -0.00166 2.13006 A5 2.27296 -0.00016 0.00791 0.00495 0.01148 2.28444 A6 0.60380 -0.00003 -0.02027 -0.00895 -0.02866 0.57514 A7 2.04769 -0.00001 -0.00077 0.00012 -0.00010 2.04759 A8 2.08852 0.00007 0.00065 -0.00020 0.00018 2.08871 A9 2.14696 -0.00006 0.00012 0.00007 -0.00008 2.14689 A10 2.04403 -0.00013 -0.00004 -0.00058 -0.00035 2.04369 A11 2.14233 0.00000 0.00037 0.00011 0.00034 2.14267 A12 2.09682 0.00012 -0.00033 0.00048 0.00001 2.09682 A13 2.12978 0.00003 0.00070 0.00076 0.00053 2.13030 A14 2.03345 -0.00008 -0.00327 0.00026 -0.00147 2.03199 A15 1.10509 0.00002 -0.00564 -0.00378 -0.00864 1.09645 A16 2.11995 0.00004 0.00257 -0.00102 0.00094 2.12089 A17 1.11624 -0.00003 -0.00205 0.00068 -0.00181 1.11443 A18 2.73031 0.00005 0.01650 0.00811 0.02431 2.75461 A19 2.10881 -0.00005 0.00018 -0.00060 0.00007 2.10888 A20 2.12790 0.00007 -0.00053 0.00028 -0.00049 2.12741 A21 2.04647 -0.00002 0.00035 0.00031 0.00042 2.04689 A22 2.10665 -0.00006 -0.00147 -0.00037 -0.00111 2.10554 A23 2.12899 0.00004 0.00074 -0.00004 0.00034 2.12933 A24 2.04754 0.00002 0.00073 0.00041 0.00077 2.04831 A25 2.15815 0.00002 -0.00011 -0.00007 -0.00018 2.15797 A26 2.15318 0.00000 -0.00030 0.00001 -0.00029 2.15289 A27 1.97185 -0.00002 0.00041 0.00006 0.00047 1.97233 A28 2.13730 0.00004 0.00039 0.00006 0.00045 2.13775 A29 2.16405 0.00000 -0.00055 -0.00012 -0.00067 2.16339 A30 1.98183 -0.00003 0.00016 0.00006 0.00021 1.98204 A31 2.18977 0.00029 0.01003 -0.00229 0.00913 2.19890 A32 0.56499 -0.00015 -0.00845 -0.00848 -0.01706 0.54793 A33 2.42114 0.00011 -0.00050 -0.00372 -0.00250 2.41864 A34 0.79474 -0.00022 -0.01385 -0.00149 -0.01581 0.77893 D1 0.02571 0.00002 -0.00444 -0.00542 -0.00977 0.01594 D2 -3.11279 0.00001 -0.00612 -0.00527 -0.01128 -3.12408 D3 -3.11844 0.00003 -0.00419 -0.00491 -0.00887 -3.12731 D4 0.02624 0.00002 -0.00588 -0.00476 -0.01038 0.01585 D5 2.62238 0.00006 0.01775 0.00491 0.02222 2.64459 D6 -0.51613 0.00004 0.01606 0.00506 0.02070 -0.49543 D7 0.00020 -0.00001 0.00028 0.00002 0.00014 0.00034 D8 -3.13975 0.00002 -0.00017 -0.00039 -0.00041 -3.14017 D9 -3.13867 -0.00003 -0.00001 -0.00052 -0.00082 -3.13949 D10 0.00456 0.00001 -0.00046 -0.00093 -0.00137 0.00319 D11 -2.40376 -0.00020 -0.02737 -0.01170 -0.03987 -2.44362 D12 0.73947 -0.00016 -0.02782 -0.01212 -0.04042 0.69906 D13 -2.61777 -0.00015 -0.01739 -0.01214 -0.02947 -2.64724 D14 1.45162 0.00000 -0.00580 -0.01088 -0.01630 1.43531 D15 -0.09000 0.00008 0.00349 -0.00267 0.00171 -0.08829 D16 -2.30380 0.00024 0.01509 -0.00141 0.01488 -2.28892 D17 1.48149 -0.00015 -0.02799 -0.01555 -0.04452 1.43697 D18 -0.73231 0.00001 -0.01639 -0.01429 -0.03135 -0.76366 D19 -0.03934 0.00001 0.00638 0.00821 0.01462 -0.02471 D20 3.09855 0.00001 0.00644 0.00968 0.01615 3.11470 D21 3.09906 0.00002 0.00814 0.00806 0.01619 3.11525 D22 -0.04624 0.00003 0.00819 0.00953 0.01772 -0.02853 D23 -0.00209 0.00001 0.00233 -0.00178 0.00053 -0.00156 D24 -3.14047 0.00000 0.00168 -0.00066 0.00100 -3.13947 D25 -3.14042 0.00000 0.00054 -0.00163 -0.00107 -3.14149 D26 0.00439 -0.00001 -0.00011 -0.00051 -0.00060 0.00379 D27 0.02989 -0.00003 -0.00456 -0.00615 -0.01087 0.01902 D28 -3.11557 0.00001 -0.00407 -0.00575 -0.00990 -3.12548 D29 -0.43475 0.00007 0.01365 0.00292 0.01686 -0.41790 D30 -3.10810 -0.00004 -0.00461 -0.00758 -0.01235 -3.12045 D31 0.02963 0.00000 -0.00412 -0.00718 -0.01139 0.01824 D32 2.71045 0.00007 0.01359 0.00150 0.01538 2.72582 D33 -0.00323 0.00000 0.00021 -0.00029 -0.00009 -0.00332 D34 -3.14120 -0.00001 -0.00028 -0.00073 -0.00101 3.14098 D35 3.13454 0.00001 0.00026 0.00122 0.00148 3.13602 D36 -0.00342 0.00000 -0.00022 0.00078 0.00056 -0.00286 D37 -0.00417 0.00004 0.00045 0.00077 0.00129 -0.00289 D38 3.13725 0.00002 0.00076 0.00071 0.00143 3.13868 D39 3.14147 -0.00001 -0.00004 0.00035 0.00028 -3.14143 D40 -0.00029 -0.00002 0.00027 0.00029 0.00042 0.00014 D41 0.45770 -0.00005 -0.01888 -0.00935 -0.02787 0.42984 D42 -2.68406 -0.00006 -0.01857 -0.00941 -0.02773 -2.71178 D43 0.27110 0.00001 -0.00086 -0.00444 -0.00554 0.26556 D44 -2.43392 -0.00009 -0.01746 -0.01326 -0.03113 -2.46505 D45 1.93926 -0.00014 -0.02183 -0.01458 -0.03722 1.90204 D46 -0.01186 -0.00001 0.00186 0.00249 0.00444 -0.00742 D47 3.12817 -0.00005 0.00229 0.00289 0.00497 3.13313 D48 3.12989 0.00000 0.00156 0.00255 0.00431 3.13420 D49 -0.01326 -0.00004 0.00199 0.00295 0.00483 -0.00843 D50 0.29605 -0.00001 -0.00693 -0.00460 -0.01188 0.28417 D51 1.00297 0.00000 -0.01021 -0.01883 -0.02912 0.97384 Item Value Threshold Converged? Maximum Force 0.001038 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.123362 0.001800 NO RMS Displacement 0.024075 0.001200 NO Predicted change in Energy=-1.415598D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.366774 0.323695 -0.525758 2 6 0 0.047453 -0.076289 -0.415245 3 6 0 0.935519 0.778368 0.417437 4 6 0 0.331453 1.971745 1.035653 5 6 0 -0.971763 2.275338 0.880401 6 6 0 -1.847105 1.425683 0.080909 7 1 0 -2.002914 -0.329482 -1.132979 8 1 0 0.995236 2.598260 1.630369 9 1 0 -1.415905 3.156414 1.340638 10 1 0 -2.891663 1.719606 -0.000103 11 6 0 2.234530 0.499145 0.617655 12 1 0 2.733033 -0.360937 0.197111 13 6 0 0.480244 -1.174386 -1.057170 14 1 0 -0.174582 -1.791231 -1.662048 15 16 0 -2.185516 -1.350738 -4.467745 16 8 0 -3.133889 -0.872509 -5.386879 17 8 0 -2.067901 -1.548426 -3.079845 18 1 0 1.497710 -1.530584 -1.022689 19 1 0 2.887304 1.112610 1.219219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473851 0.000000 3 C 2.529209 1.487434 0.000000 4 C 2.835145 2.525906 1.473511 0.000000 5 C 2.437668 2.871872 2.468397 1.347087 0.000000 6 C 1.346528 2.468084 2.876676 2.440458 1.458535 7 H 1.095460 2.187065 3.502215 3.930379 3.449936 8 H 3.924490 3.498005 2.187871 1.089411 2.129746 9 H 3.392660 3.959155 3.469380 2.133006 1.088749 10 H 2.133112 3.469291 3.963280 3.394825 2.184065 11 C 3.782535 2.486225 1.343683 2.442330 3.674809 12 H 4.218967 2.769178 2.139537 3.451398 4.598081 13 C 2.436826 1.343575 2.488974 3.781559 4.214630 14 H 2.680558 2.131864 3.487036 4.657644 4.861741 15 S 4.360427 4.799284 6.175674 6.903724 6.574517 16 O 5.308870 5.955842 7.278431 7.832451 7.339109 17 O 3.243421 3.707021 5.163864 5.923329 5.613042 18 H 3.448270 2.141777 2.778720 4.226493 4.919868 19 H 4.665245 3.485643 2.136361 2.702625 4.044643 6 7 8 9 10 6 C 0.000000 7 H 2.139720 0.000000 8 H 3.443061 5.019628 0.000000 9 H 2.183640 4.314491 2.491802 0.000000 10 H 1.088143 2.504405 4.305630 2.457614 0.000000 11 C 4.219753 4.659107 2.639645 4.572687 5.305564 12 H 4.917640 4.919281 3.719007 5.558156 6.000396 13 C 3.670441 2.624059 4.660574 5.301009 4.567531 14 H 4.022905 2.399880 5.610358 5.919138 4.740313 15 S 5.339783 3.492416 7.930874 7.392160 5.466761 16 O 6.069119 4.435048 8.850858 8.027651 5.982900 17 O 4.345623 2.297899 6.983118 6.488551 4.565461 18 H 4.598395 3.702591 4.933412 6.003535 5.556619 19 H 4.879385 5.614864 2.440517 4.765447 5.937310 11 12 13 14 15 11 C 0.000000 12 H 1.079399 0.000000 13 C 2.946739 2.703698 0.000000 14 H 4.030719 3.735832 1.084053 0.000000 15 S 6.987143 6.850745 4.332366 3.479917 0.000000 16 O 8.170422 8.115629 5.647961 4.845195 1.404607 17 O 6.031167 5.932752 3.274777 2.377763 1.406833 18 H 2.711722 2.093325 1.078566 1.809221 5.046475 19 H 1.079042 1.799957 4.025698 5.109711 8.008941 16 17 18 19 16 O 0.000000 17 O 2.629753 0.000000 18 H 6.397728 4.116527 0.000000 19 H 9.156200 7.079345 3.734113 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.677376 -0.740745 0.559099 2 6 0 -1.263310 0.584371 0.288938 3 6 0 -2.666433 0.622858 -0.203226 4 6 0 -3.341040 -0.670827 -0.409434 5 6 0 -2.733408 -1.843978 -0.146478 6 6 0 -1.364636 -1.880721 0.355956 7 1 0 0.352028 -0.741586 0.933744 8 1 0 -4.362928 -0.630308 -0.784825 9 1 0 -3.235369 -2.798262 -0.297314 10 1 0 -0.931775 -2.858631 0.556897 11 6 0 -3.317481 1.770962 -0.455174 12 1 0 -2.880370 2.748502 -0.319340 13 6 0 -0.527430 1.690468 0.489499 14 1 0 0.494767 1.652526 0.848450 15 16 0 3.498031 0.251033 -0.212703 16 8 0 4.487131 -0.637214 -0.666154 17 8 0 2.408283 0.251516 0.677032 18 1 0 -0.886689 2.692597 0.316366 19 1 0 -4.334784 1.809886 -0.812822 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9651175 0.3639014 0.3201562 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 310.4198780033 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001694 0.000243 0.000239 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) = -0.151795742509E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000277290 0.000338740 0.000229348 2 6 0.000042732 -0.000002178 0.000065219 3 6 -0.000021532 -0.000032634 -0.000033759 4 6 -0.000456565 -0.000242064 -0.000273761 5 6 0.000034096 0.000075973 0.000000942 6 6 0.000070021 -0.000241110 -0.000124782 7 1 0.000037697 0.000189904 0.000142703 8 1 0.000063042 -0.000039704 0.000005827 9 1 -0.000049637 -0.000064692 -0.000028501 10 1 0.000010963 0.000024641 0.000023713 11 6 -0.000088515 -0.000025398 -0.000067935 12 1 0.000033084 0.000020427 0.000011944 13 6 0.000123622 0.000153805 0.000144035 14 1 -0.000090983 -0.000094549 -0.000107757 15 16 -0.000375409 0.000200346 -0.000567962 16 8 0.000380975 -0.000228197 0.000455885 17 8 0.000006080 0.000029202 0.000127125 18 1 -0.000027333 -0.000028089 -0.000019331 19 1 0.000030373 -0.000034424 0.000017047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000567962 RMS 0.000177013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000459658 RMS 0.000092569 Search for a local minimum. Step number 102 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 99 100 101 102 DE= -1.39D-05 DEPred=-1.42D-05 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 3.3375D+00 5.5369D-01 Trust test= 9.80D-01 RLast= 1.85D-01 DXMaxT set to 1.98D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 0 0 0 -1 1 ITU= 0 -1 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 0 ITU= 0 0 0 0 1 0 1 -1 -1 1 1 1 0 0 0 1 1 1 1 0 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 -1 1 1 0 0 0 -1 0 1 0 -1 1 1 1 0 Eigenvalues --- 0.00008 0.00065 0.00065 0.00299 0.00416 Eigenvalues --- 0.00543 0.00966 0.01001 0.01195 0.01566 Eigenvalues --- 0.01702 0.01854 0.02022 0.02097 0.02166 Eigenvalues --- 0.02263 0.02440 0.02938 0.04166 0.04487 Eigenvalues --- 0.05340 0.06904 0.11106 0.13443 0.15348 Eigenvalues --- 0.15933 0.16005 0.16076 0.16211 0.18784 Eigenvalues --- 0.23024 0.24721 0.25895 0.31849 0.33380 Eigenvalues --- 0.33727 0.34396 0.35591 0.36927 0.37137 Eigenvalues --- 0.37187 0.37586 0.40587 0.42824 0.46385 Eigenvalues --- 0.47353 0.56465 0.62207 0.71565 0.78228 Eigenvalues --- 0.96336 Eigenvalue 1 is 7.84D-05 Eigenvector: R11 R4 D17 D11 D12 1 0.72998 0.26131 -0.20552 -0.17655 -0.17587 D51 D45 D18 D13 D44 1 -0.16613 -0.16155 -0.13806 -0.13743 -0.13185 En-DIIS/RFO-DIIS IScMMF= 0 using points: 102 101 100 99 98 RFO step: Lambda=-1.96430814D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.39764 -0.29291 0.30758 -0.28587 -0.12644 Iteration 1 RMS(Cart)= 0.02727614 RMS(Int)= 0.00068383 Iteration 2 RMS(Cart)= 0.00040960 RMS(Int)= 0.00058500 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00058500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78518 -0.00009 -0.00056 0.00013 0.00008 2.78526 R2 2.54457 -0.00033 -0.00041 -0.00005 -0.00008 2.54449 R3 2.07012 -0.00021 0.00045 -0.00039 0.00006 2.07018 R4 8.24001 0.00021 0.02985 0.02297 0.05420 8.29421 R5 2.81084 -0.00023 -0.00058 0.00010 0.00038 2.81123 R6 2.53899 -0.00003 0.00012 -0.00018 -0.00007 2.53892 R7 2.78453 -0.00001 -0.00004 -0.00006 0.00017 2.78471 R8 2.53919 -0.00002 0.00004 -0.00002 0.00003 2.53922 R9 2.54563 -0.00013 -0.00030 0.00027 0.00018 2.54581 R10 2.05869 0.00002 -0.00034 0.00037 0.00002 2.05871 R11 14.80119 -0.00024 0.11422 0.04288 0.15562 14.95680 R12 2.75623 -0.00022 -0.00080 0.00016 -0.00005 2.75618 R13 2.05744 -0.00004 0.00017 -0.00016 0.00001 2.05744 R14 2.05629 -0.00001 -0.00005 -0.00009 -0.00014 2.05615 R15 2.03977 -0.00001 0.00005 -0.00010 -0.00005 2.03972 R16 2.03909 0.00001 0.00001 -0.00002 0.00000 2.03909 R17 2.04856 0.00017 -0.00079 0.00075 -0.00005 2.04852 R18 2.03819 -0.00002 0.00031 -0.00015 0.00015 2.03835 R19 2.65432 -0.00046 -0.00075 0.00002 0.00037 2.65469 R20 2.65853 0.00012 -0.00012 0.00026 0.00014 2.65867 A1 2.13011 0.00013 0.00147 -0.00020 -0.00009 2.13002 A2 2.02301 -0.00002 0.00094 -0.00043 -0.00022 2.02280 A3 1.71504 0.00000 0.00552 0.00084 0.00662 1.72165 A4 2.13006 -0.00012 -0.00240 0.00063 0.00030 2.13036 A5 2.28444 -0.00008 0.01069 0.00339 0.01273 2.29717 A6 0.57514 -0.00001 -0.02454 -0.00584 -0.02983 0.54531 A7 2.04759 -0.00007 -0.00048 0.00025 0.00027 2.04786 A8 2.08871 0.00003 0.00030 -0.00030 -0.00026 2.08845 A9 2.14689 0.00005 0.00019 0.00005 -0.00001 2.14688 A10 2.04369 -0.00007 -0.00020 -0.00012 -0.00008 2.04361 A11 2.14267 -0.00004 0.00045 -0.00031 0.00002 2.14269 A12 2.09682 0.00011 -0.00024 0.00043 0.00006 2.09689 A13 2.13030 0.00009 0.00070 0.00009 -0.00019 2.13011 A14 2.03199 -0.00006 -0.00163 0.00037 0.00043 2.03242 A15 1.09645 0.00004 -0.00887 -0.00227 -0.01032 1.08613 A16 2.12089 -0.00003 0.00093 -0.00046 -0.00023 2.12066 A17 1.11443 0.00003 -0.00029 -0.00013 -0.00089 1.11354 A18 2.75461 0.00002 0.02074 0.00501 0.02547 2.78008 A19 2.10888 -0.00009 -0.00006 -0.00012 0.00034 2.10922 A20 2.12741 0.00012 -0.00033 0.00044 -0.00015 2.12726 A21 2.04689 -0.00003 0.00039 -0.00033 -0.00019 2.04670 A22 2.10554 0.00001 -0.00088 0.00016 -0.00003 2.10552 A23 2.12933 0.00003 0.00032 0.00008 0.00006 2.12939 A24 2.04831 -0.00004 0.00056 -0.00024 -0.00003 2.04828 A25 2.15797 0.00003 -0.00010 0.00018 0.00008 2.15804 A26 2.15289 0.00003 -0.00017 0.00022 0.00006 2.15295 A27 1.97233 -0.00005 0.00027 -0.00040 -0.00013 1.97219 A28 2.13775 -0.00001 0.00050 -0.00040 0.00010 2.13785 A29 2.16339 0.00005 -0.00051 0.00049 -0.00002 2.16336 A30 1.98204 -0.00003 0.00001 -0.00009 -0.00008 1.98197 A31 2.19890 0.00019 0.01379 0.00184 0.01705 2.21595 A32 0.54793 -0.00010 -0.01582 -0.01093 -0.02675 0.52118 A33 2.41864 0.00010 0.00017 -0.00097 0.00125 2.41989 A34 0.77893 -0.00014 -0.01810 -0.00476 -0.02325 0.75568 D1 0.01594 0.00000 -0.00904 -0.00283 -0.01181 0.00413 D2 -3.12408 0.00000 -0.01040 -0.00321 -0.01348 -3.13756 D3 -3.12731 0.00003 -0.00802 -0.00203 -0.00985 -3.13716 D4 0.01585 0.00002 -0.00937 -0.00241 -0.01152 0.00434 D5 2.64459 0.00003 0.01871 0.00440 0.02258 2.66718 D6 -0.49543 0.00003 0.01736 0.00402 0.02091 -0.47451 D7 0.00034 0.00000 -0.00008 0.00121 0.00096 0.00130 D8 -3.14017 0.00003 0.00018 0.00092 0.00124 -3.13892 D9 -3.13949 -0.00003 -0.00117 0.00036 -0.00112 -3.14061 D10 0.00319 0.00000 -0.00092 0.00007 -0.00084 0.00235 D11 -2.44362 -0.00010 -0.03400 -0.00719 -0.04191 -2.48553 D12 0.69906 -0.00007 -0.03374 -0.00748 -0.04162 0.65743 D13 -2.64724 -0.00010 -0.02180 -0.01389 -0.03552 -2.68276 D14 1.43531 -0.00003 -0.00766 -0.01247 -0.01966 1.41565 D15 -0.08829 0.00004 0.00437 -0.00745 -0.00224 -0.09052 D16 -2.28892 0.00011 0.01851 -0.00603 0.01363 -2.27529 D17 1.43697 -0.00007 -0.03443 -0.01698 -0.05232 1.38466 D18 -0.76366 -0.00001 -0.02030 -0.01556 -0.03645 -0.80011 D19 -0.02471 0.00001 0.01358 0.00320 0.01684 -0.00788 D20 3.11470 0.00001 0.01485 0.00339 0.01831 3.13301 D21 3.11525 0.00001 0.01498 0.00360 0.01857 3.13382 D22 -0.02853 0.00001 0.01625 0.00379 0.02004 -0.00849 D23 -0.00156 0.00001 0.00118 0.00087 0.00202 0.00046 D24 -3.13947 0.00001 0.00140 0.00081 0.00217 -3.13730 D25 -3.14149 0.00001 -0.00025 0.00047 0.00025 -3.14124 D26 0.00379 0.00000 -0.00003 0.00040 0.00040 0.00419 D27 0.01902 -0.00002 -0.00989 -0.00221 -0.01225 0.00677 D28 -3.12548 0.00000 -0.00930 -0.00119 -0.01055 -3.13603 D29 -0.41790 0.00004 0.01297 0.00423 0.01756 -0.40034 D30 -3.12045 -0.00002 -0.01112 -0.00240 -0.01368 -3.13413 D31 0.01824 0.00000 -0.01053 -0.00138 -0.01198 0.00626 D32 2.72582 0.00004 0.01174 0.00404 0.01613 2.74195 D33 -0.00332 0.00001 0.00034 0.00051 0.00084 -0.00248 D34 3.14098 0.00002 -0.00048 0.00100 0.00052 3.14150 D35 3.13602 0.00001 0.00164 0.00071 0.00236 3.13838 D36 -0.00286 0.00002 0.00083 0.00120 0.00204 -0.00083 D37 -0.00289 0.00002 0.00083 0.00057 0.00144 -0.00144 D38 3.13868 0.00000 0.00119 -0.00004 0.00111 3.13979 D39 -3.14143 0.00000 0.00022 -0.00050 -0.00034 3.14142 D40 0.00014 -0.00001 0.00058 -0.00111 -0.00067 -0.00054 D41 0.42984 -0.00003 -0.02423 -0.00630 -0.03014 0.39970 D42 -2.71178 -0.00005 -0.02386 -0.00691 -0.03047 -2.74226 D43 0.26556 0.00002 0.00124 -0.00838 -0.00748 0.25808 D44 -2.46505 -0.00006 -0.02020 -0.01438 -0.03509 -2.50014 D45 1.90204 -0.00005 -0.02697 -0.01467 -0.04248 1.85956 D46 -0.00742 -0.00001 0.00450 -0.00001 0.00461 -0.00281 D47 3.13313 -0.00004 0.00426 0.00026 0.00434 3.13747 D48 3.13420 0.00000 0.00415 0.00057 0.00492 3.13912 D49 -0.00843 -0.00002 0.00391 0.00084 0.00465 -0.00378 D50 0.28417 -0.00002 -0.00870 -0.00260 -0.01173 0.27245 D51 0.97384 -0.00002 -0.02011 -0.01744 -0.03775 0.93609 Item Value Threshold Converged? Maximum Force 0.000460 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.152272 0.001800 NO RMS Displacement 0.027409 0.001200 NO Predicted change in Energy=-6.714414D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.357857 0.346736 -0.542945 2 6 0 0.052103 -0.064594 -0.419704 3 6 0 0.938354 0.779128 0.426318 4 6 0 0.331788 1.962201 1.061865 5 6 0 -0.968800 2.273323 0.898840 6 6 0 -1.839070 1.442055 0.074906 7 1 0 -1.990186 -0.293480 -1.167751 8 1 0 0.991398 2.575569 1.674678 9 1 0 -1.414606 3.147213 1.371020 10 1 0 -2.880628 1.743808 -0.014511 11 6 0 2.238118 0.500028 0.621867 12 1 0 2.738913 -0.351600 0.187148 13 6 0 0.482408 -1.164002 -1.060983 14 1 0 -0.170816 -1.772667 -1.675754 15 16 0 -2.208876 -1.387598 -4.484028 16 8 0 -3.174141 -0.953088 -5.407572 17 8 0 -2.069308 -1.532494 -3.091577 18 1 0 1.496249 -1.529511 -1.016169 19 1 0 2.889425 1.105254 1.233283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473895 0.000000 3 C 2.529628 1.487636 0.000000 4 C 2.835497 2.526098 1.473603 0.000000 5 C 2.437590 2.871700 2.468428 1.347183 0.000000 6 C 1.346487 2.468029 2.876986 2.440751 1.458508 7 H 1.095491 2.186986 3.502556 3.930757 3.450001 8 H 3.924862 3.498453 2.188245 1.089424 2.129707 9 H 3.392515 3.958994 3.469397 2.133008 1.088752 10 H 2.133046 3.469209 3.963529 3.394981 2.183960 11 C 3.783031 2.486430 1.343697 2.442467 3.674999 12 H 4.219507 2.769403 2.139570 3.451530 4.598246 13 C 2.436651 1.343539 2.489117 3.781840 4.214512 14 H 2.680334 2.131869 3.487208 4.657940 4.861620 15 S 4.389109 4.835399 6.221837 6.959386 6.626869 16 O 5.352852 6.006404 7.344893 7.914800 7.419170 17 O 3.245488 3.714030 5.173511 5.935422 5.623058 18 H 3.448212 2.141801 2.778818 4.226849 4.919886 19 H 4.665806 3.485873 2.136406 2.702823 4.045014 6 7 8 9 10 6 C 0.000000 7 H 2.139886 0.000000 8 H 3.443207 5.020029 0.000000 9 H 2.183494 4.314513 2.491554 0.000000 10 H 1.088069 2.504674 4.305551 2.457329 0.000000 11 C 4.220195 4.659501 2.640188 4.572878 5.305990 12 H 4.918102 4.919707 3.719526 5.558325 6.000887 13 C 3.670291 2.623534 4.661255 5.300932 4.567327 14 H 4.022725 2.399202 5.610997 5.919043 4.740085 15 S 5.378435 3.498944 7.992377 7.448286 5.498503 16 O 6.129983 4.451170 8.942114 8.115279 6.036929 17 O 4.350582 2.289655 6.997234 6.499466 4.567354 18 H 4.598370 3.702159 4.934290 6.003624 5.556527 19 H 4.879953 5.615339 2.441139 4.765843 5.937867 11 12 13 14 15 11 C 0.000000 12 H 1.079373 0.000000 13 C 2.946777 2.703635 0.000000 14 H 4.030777 3.735820 1.084028 0.000000 15 S 7.029157 6.882862 4.360073 3.491185 0.000000 16 O 8.231539 8.162529 5.683984 4.859850 1.404802 17 O 6.039431 5.938311 3.281822 2.380444 1.406909 18 H 2.711561 2.092764 1.078647 1.809221 5.076823 19 H 1.079041 1.799855 4.025781 5.109795 8.055720 16 17 18 19 16 O 0.000000 17 O 2.630627 0.000000 18 H 6.436554 4.125594 0.000000 19 H 9.225214 7.088806 3.734028 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684796 -0.748097 0.522481 2 6 0 -1.273267 0.580801 0.277327 3 6 0 -2.683629 0.626989 -0.193637 4 6 0 -3.369830 -0.662988 -0.384926 5 6 0 -2.761160 -1.839641 -0.140156 6 6 0 -1.380621 -1.884367 0.328200 7 1 0 0.353192 -0.754524 0.872682 8 1 0 -4.400409 -0.617140 -0.735142 9 1 0 -3.271240 -2.791172 -0.280826 10 1 0 -0.946393 -2.865013 0.511699 11 6 0 -3.330294 1.778507 -0.441333 12 1 0 -2.884073 2.753529 -0.317779 13 6 0 -0.533704 1.683538 0.482551 14 1 0 0.493680 1.640099 0.825644 15 16 0 3.526850 0.251358 -0.203748 16 8 0 4.541081 -0.622372 -0.629658 17 8 0 2.406058 0.233960 0.646496 18 1 0 -0.894871 2.688275 0.329122 19 1 0 -4.352785 1.823062 -0.783177 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9925537 0.3589886 0.3158010 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 310.0854624147 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002210 0.000394 0.000325 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151870107189E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000350251 0.000292253 0.000284536 2 6 0.000083789 0.000086090 0.000137016 3 6 -0.000104618 -0.000034084 -0.000054926 4 6 -0.000556059 -0.000255179 -0.000384132 5 6 0.000124388 0.000067632 0.000064040 6 6 0.000092836 -0.000225864 -0.000120906 7 1 0.000016146 0.000202916 0.000131684 8 1 0.000070540 -0.000089492 -0.000006278 9 1 -0.000041245 -0.000053786 -0.000034606 10 1 -0.000015698 0.000032935 0.000015410 11 6 -0.000123690 -0.000020600 -0.000051162 12 1 0.000025908 0.000013301 0.000006176 13 6 0.000195638 0.000098477 0.000115193 14 1 -0.000103110 -0.000076068 -0.000099215 15 16 -0.000504637 0.000226606 -0.000621034 16 8 0.000567148 -0.000285965 0.000680365 17 8 -0.000038210 0.000053440 -0.000043694 18 1 -0.000059600 -0.000009338 -0.000022581 19 1 0.000020222 -0.000023273 0.000004114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000680365 RMS 0.000218162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000677994 RMS 0.000111979 Search for a local minimum. Step number 103 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 101 102 103 DE= -7.44D-06 DEPred=-6.71D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 3.3375D+00 6.7469D-01 Trust test= 1.11D+00 RLast= 2.25D-01 DXMaxT set to 1.98D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 0 0 0 -1 ITU= 1 0 -1 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 ITU= 0 0 0 0 0 1 0 1 -1 -1 1 1 1 0 0 0 1 1 1 1 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 -1 1 1 0 0 0 -1 0 1 0 -1 1 1 1 Eigenvalues --- 0.00008 0.00064 0.00069 0.00308 0.00390 Eigenvalues --- 0.00578 0.00970 0.01008 0.01177 0.01559 Eigenvalues --- 0.01699 0.01849 0.02003 0.02097 0.02134 Eigenvalues --- 0.02213 0.02416 0.02921 0.04164 0.04488 Eigenvalues --- 0.05048 0.06347 0.10620 0.12995 0.15287 Eigenvalues --- 0.15935 0.16005 0.16075 0.16193 0.18954 Eigenvalues --- 0.23071 0.24729 0.25936 0.31826 0.33379 Eigenvalues --- 0.33735 0.34374 0.35511 0.36927 0.37141 Eigenvalues --- 0.37190 0.37624 0.39888 0.42864 0.45864 Eigenvalues --- 0.46992 0.56815 0.62039 0.71498 0.78155 Eigenvalues --- 0.96495 Eigenvalue 1 is 8.21D-05 Eigenvector: R11 R4 D17 D45 D12 1 -0.66793 -0.26730 0.24486 0.20782 0.18793 D18 D11 D51 D44 D13 1 0.18767 0.18762 0.18099 0.16862 0.15948 En-DIIS/RFO-DIIS IScMMF= 0 using points: 103 102 101 100 99 RFO step: Lambda=-3.23676388D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78153 0.88212 -0.85133 0.34542 -0.15775 Iteration 1 RMS(Cart)= 0.00981710 RMS(Int)= 0.00020593 Iteration 2 RMS(Cart)= 0.00006800 RMS(Int)= 0.00019941 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00019941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78526 -0.00011 -0.00072 0.00020 -0.00034 2.78492 R2 2.54449 -0.00029 -0.00068 0.00037 -0.00021 2.54428 R3 2.07018 -0.00020 0.00025 -0.00034 -0.00009 2.07009 R4 8.29421 0.00030 -0.00055 0.01879 0.01869 8.31291 R5 2.81123 -0.00032 -0.00089 -0.00011 -0.00069 2.81053 R6 2.53892 0.00000 0.00013 -0.00016 -0.00003 2.53889 R7 2.78471 -0.00007 -0.00020 -0.00004 -0.00014 2.78456 R8 2.53922 -0.00007 0.00009 -0.00016 -0.00007 2.53915 R9 2.54581 -0.00023 0.00002 -0.00053 -0.00042 2.54539 R10 2.05871 -0.00001 -0.00025 0.00025 0.00000 2.05871 R11 14.95680 -0.00033 0.01915 0.02370 0.04236 14.99916 R12 2.75618 -0.00020 -0.00071 0.00020 -0.00033 2.75585 R13 2.05744 -0.00004 0.00020 -0.00025 -0.00005 2.05740 R14 2.05615 0.00002 -0.00004 0.00002 -0.00002 2.05613 R15 2.03972 0.00000 0.00005 -0.00004 0.00001 2.03973 R16 2.03909 0.00000 0.00003 -0.00001 0.00003 2.03912 R17 2.04852 0.00016 -0.00065 0.00074 0.00009 2.04860 R18 2.03835 -0.00005 0.00027 -0.00019 0.00008 2.03843 R19 2.65469 -0.00068 -0.00115 -0.00038 -0.00115 2.65354 R20 2.65867 -0.00005 -0.00016 0.00008 -0.00007 2.65860 A1 2.13002 0.00010 0.00181 -0.00008 0.00131 2.13134 A2 2.02280 0.00002 0.00104 -0.00082 0.00000 2.02280 A3 1.72165 0.00003 0.00245 -0.00105 0.00151 1.72317 A4 2.13036 -0.00012 -0.00285 0.00090 -0.00131 2.12905 A5 2.29717 -0.00009 0.00124 0.00348 0.00421 2.30138 A6 0.54531 -0.00002 -0.00758 -0.00318 -0.01063 0.53468 A7 2.04786 -0.00009 -0.00064 -0.00019 -0.00068 2.04718 A8 2.08845 0.00003 0.00047 0.00001 0.00040 2.08885 A9 2.14688 0.00005 0.00018 0.00018 0.00028 2.14715 A10 2.04361 -0.00002 -0.00043 -0.00005 -0.00042 2.04319 A11 2.14269 -0.00006 0.00037 -0.00024 0.00010 2.14279 A12 2.09689 0.00008 0.00006 0.00029 0.00032 2.09720 A13 2.13011 0.00010 0.00085 0.00067 0.00118 2.13129 A14 2.03242 -0.00005 -0.00199 0.00008 -0.00128 2.03114 A15 1.08613 0.00002 -0.00120 -0.00167 -0.00257 1.08356 A16 2.12066 -0.00005 0.00113 -0.00075 0.00010 2.12076 A17 1.11354 0.00005 -0.00137 0.00134 -0.00015 1.11339 A18 2.78008 0.00003 0.00735 0.00261 0.00987 2.78995 A19 2.10922 -0.00011 -0.00026 -0.00061 -0.00068 2.10854 A20 2.12726 0.00012 -0.00011 0.00049 0.00029 2.12755 A21 2.04670 -0.00001 0.00037 0.00012 0.00039 2.04710 A22 2.10552 0.00001 -0.00116 0.00027 -0.00069 2.10483 A23 2.12939 0.00003 0.00048 -0.00004 0.00034 2.12973 A24 2.04828 -0.00004 0.00069 -0.00023 0.00035 2.04863 A25 2.15804 0.00002 -0.00010 0.00008 -0.00002 2.15802 A26 2.15295 0.00002 -0.00016 0.00020 0.00003 2.15298 A27 1.97219 -0.00004 0.00027 -0.00028 -0.00001 1.97218 A28 2.13785 -0.00004 0.00041 -0.00036 0.00005 2.13790 A29 2.16336 0.00006 -0.00045 0.00045 0.00001 2.16337 A30 1.98197 -0.00002 0.00004 -0.00009 -0.00005 1.98192 A31 2.21595 0.00022 0.00186 -0.00124 0.00116 2.21711 A32 0.52118 -0.00010 -0.00204 -0.00594 -0.00795 0.51323 A33 2.41989 0.00012 -0.00178 -0.00123 -0.00225 2.41764 A34 0.75568 -0.00014 -0.00382 -0.00080 -0.00466 0.75102 D1 0.00413 0.00001 -0.00239 -0.00127 -0.00368 0.00045 D2 -3.13756 0.00001 -0.00302 -0.00077 -0.00379 -3.14135 D3 -3.13716 0.00002 -0.00253 -0.00072 -0.00318 -3.14034 D4 0.00434 0.00002 -0.00316 -0.00021 -0.00329 0.00104 D5 2.66718 0.00003 0.00564 0.00361 0.00915 2.67633 D6 -0.47451 0.00003 0.00501 0.00412 0.00904 -0.46547 D7 0.00130 0.00000 -0.00067 0.00096 0.00026 0.00156 D8 -3.13892 0.00002 -0.00087 0.00094 0.00012 -3.13880 D9 -3.14061 -0.00002 -0.00054 0.00037 -0.00027 -3.14089 D10 0.00235 0.00000 -0.00073 0.00035 -0.00041 0.00194 D11 -2.48553 -0.00011 -0.01212 -0.00377 -0.01606 -2.50158 D12 0.65743 -0.00008 -0.01231 -0.00379 -0.01619 0.64124 D13 -2.68276 -0.00009 -0.00926 -0.00687 -0.01600 -2.69876 D14 1.41565 0.00000 -0.00406 -0.00818 -0.01201 1.40364 D15 -0.09052 0.00003 0.00020 -0.00303 -0.00261 -0.09314 D16 -2.27529 0.00012 0.00540 -0.00434 0.00138 -2.27391 D17 1.38466 -0.00009 -0.01367 -0.01046 -0.02442 1.36023 D18 -0.80011 0.00000 -0.00847 -0.01178 -0.02043 -0.82054 D19 -0.00788 0.00000 0.00442 0.00063 0.00507 -0.00281 D20 3.13301 0.00001 0.00486 0.00088 0.00575 3.13876 D21 3.13382 0.00000 0.00508 0.00010 0.00519 3.13900 D22 -0.00849 0.00001 0.00552 0.00035 0.00587 -0.00262 D23 0.00046 0.00001 0.00024 0.00015 0.00038 0.00084 D24 -3.13730 0.00000 0.00031 0.00010 0.00040 -3.13690 D25 -3.14124 0.00001 -0.00043 0.00068 0.00026 -3.14098 D26 0.00419 0.00000 -0.00036 0.00064 0.00028 0.00447 D27 0.00677 -0.00001 -0.00363 0.00031 -0.00338 0.00339 D28 -3.13603 0.00000 -0.00349 -0.00009 -0.00360 -3.13963 D29 -0.40034 0.00004 0.00488 0.00279 0.00772 -0.39261 D30 -3.13413 -0.00002 -0.00406 0.00006 -0.00404 -3.13817 D31 0.00626 0.00000 -0.00392 -0.00033 -0.00427 0.00199 D32 2.74195 0.00004 0.00445 0.00255 0.00706 2.74901 D33 -0.00248 0.00001 0.00006 -0.00010 -0.00003 -0.00251 D34 3.14150 0.00001 -0.00049 0.00030 -0.00019 3.14131 D35 3.13838 0.00001 0.00051 0.00016 0.00067 3.13905 D36 -0.00083 0.00001 -0.00004 0.00056 0.00052 -0.00031 D37 -0.00144 0.00001 0.00062 -0.00067 -0.00005 -0.00149 D38 3.13979 0.00001 0.00070 -0.00062 0.00008 3.13987 D39 3.14142 0.00000 0.00048 -0.00025 0.00019 -3.14158 D40 -0.00054 -0.00001 0.00056 -0.00020 0.00031 -0.00022 D41 0.39970 -0.00005 -0.00780 -0.00377 -0.01149 0.38820 D42 -2.74226 -0.00005 -0.00772 -0.00372 -0.01137 -2.75363 D43 0.25808 0.00001 -0.00223 -0.00489 -0.00728 0.25080 D44 -2.50014 -0.00008 -0.01010 -0.00765 -0.01792 -2.51807 D45 1.85956 -0.00008 -0.01192 -0.01021 -0.02244 1.83712 D46 -0.00281 -0.00001 0.00166 0.00004 0.00173 -0.00108 D47 3.13747 -0.00003 0.00184 0.00006 0.00186 3.13933 D48 3.13912 0.00000 0.00158 -0.00001 0.00161 3.14074 D49 -0.00378 -0.00003 0.00176 0.00001 0.00174 -0.00203 D50 0.27245 -0.00002 -0.00343 -0.00205 -0.00578 0.26667 D51 0.93609 -0.00001 -0.00434 -0.01195 -0.01639 0.91970 Item Value Threshold Converged? Maximum Force 0.000678 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.051236 0.001800 NO RMS Displacement 0.009845 0.001200 NO Predicted change in Energy=-6.359437D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.353956 0.355871 -0.549274 2 6 0 0.054033 -0.060300 -0.421942 3 6 0 0.938943 0.778863 0.429361 4 6 0 0.330922 1.958234 1.070199 5 6 0 -0.968296 2.272895 0.904888 6 6 0 -1.836403 1.448500 0.072127 7 1 0 -1.985316 -0.278982 -1.180418 8 1 0 0.989601 2.565925 1.689634 9 1 0 -1.414330 3.144312 1.381345 10 1 0 -2.876846 1.752962 -0.020883 11 6 0 2.238690 0.499502 0.624377 12 1 0 2.740372 -0.349340 0.185235 13 6 0 0.483555 -1.159515 -1.064046 14 1 0 -0.169001 -1.764730 -1.682997 15 16 0 -2.215974 -1.401450 -4.488813 16 8 0 -3.190557 -0.980201 -5.407774 17 8 0 -2.066240 -1.529670 -3.095823 18 1 0 1.496092 -1.528329 -1.015898 19 1 0 2.889179 1.101736 1.239633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473718 0.000000 3 C 2.528642 1.487271 0.000000 4 C 2.833562 2.525397 1.473526 0.000000 5 C 2.436863 2.872182 2.468971 1.346962 0.000000 6 C 1.346377 2.468669 2.877251 2.439934 1.458331 7 H 1.095444 2.186791 3.501673 3.928788 3.448900 8 H 3.922921 3.497298 2.187338 1.089424 2.129566 9 H 3.392099 3.959479 3.469801 2.132955 1.088727 10 H 2.133133 3.469701 3.963815 3.394462 2.184021 11 C 3.782220 2.486139 1.343658 2.442588 3.675373 12 H 4.219045 2.769227 2.139529 3.451595 4.598720 13 C 2.436766 1.343525 2.488965 3.781356 4.214974 14 H 2.680745 2.131922 3.487042 4.657304 4.861938 15 S 4.399002 4.846757 6.236641 6.976874 6.644510 16 O 5.363135 6.019312 7.363370 7.937214 7.441155 17 O 3.247695 3.715407 5.175651 5.938653 5.627670 18 H 3.448292 2.141828 2.778907 4.226765 4.920562 19 H 4.664836 3.485571 2.136401 2.703142 4.045217 6 7 8 9 10 6 C 0.000000 7 H 2.138981 0.000000 8 H 3.442567 5.018050 0.000000 9 H 2.183570 4.313653 2.491678 0.000000 10 H 1.088058 2.503627 4.305368 2.457855 0.000000 11 C 4.220422 4.658922 2.639148 4.573027 5.306245 12 H 4.918525 4.919561 3.718492 5.558582 6.001274 13 C 3.670808 2.623777 4.660229 5.301399 4.567604 14 H 4.023125 2.399798 5.609954 5.919437 4.740170 15 S 5.391517 3.501230 8.011803 7.467619 5.509035 16 O 6.145050 4.451388 8.967828 8.139947 6.048735 17 O 4.354105 2.289005 7.000904 6.505085 4.570341 18 H 4.599003 3.702450 4.933493 6.004241 5.556934 19 H 4.880004 5.614600 2.440236 4.765752 5.938017 11 12 13 14 15 11 C 0.000000 12 H 1.079381 0.000000 13 C 2.946796 2.703757 0.000000 14 H 4.030844 3.736050 1.084075 0.000000 15 S 7.042894 6.893404 4.367496 3.492087 0.000000 16 O 8.249430 8.176531 5.692033 4.859964 1.404191 17 O 6.040683 5.938184 3.281248 2.377151 1.406870 18 H 2.711836 2.093076 1.078690 1.809266 5.084945 19 H 1.079055 1.799866 4.025818 5.109879 8.071159 16 17 18 19 16 O 0.000000 17 O 2.628902 0.000000 18 H 6.446216 4.125082 0.000000 19 H 9.245846 7.090603 3.734347 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687516 -0.750538 0.508533 2 6 0 -1.275923 0.579818 0.272368 3 6 0 -2.688783 0.628422 -0.189626 4 6 0 -3.378268 -0.660563 -0.375113 5 6 0 -2.770217 -1.838643 -0.136977 6 6 0 -1.385629 -1.885983 0.318438 7 1 0 0.353521 -0.759605 0.849353 8 1 0 -4.411991 -0.611904 -0.715547 9 1 0 -3.283506 -2.788997 -0.273680 10 1 0 -0.950494 -2.867360 0.495711 11 6 0 -3.334496 1.780894 -0.435149 12 1 0 -2.885383 2.755147 -0.316020 13 6 0 -0.534356 1.681212 0.477476 14 1 0 0.495201 1.635744 0.813873 15 16 0 3.536479 0.252040 -0.201342 16 8 0 4.555256 -0.621799 -0.613958 17 8 0 2.405362 0.232130 0.634996 18 1 0 -0.895843 2.686850 0.330534 19 1 0 -4.358992 1.827131 -0.770753 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0019291 0.3576023 0.3144792 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 310.0097777104 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000445 0.000095 0.000149 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151927187138E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088521 0.000068241 0.000073801 2 6 0.000013680 0.000041382 0.000062791 3 6 -0.000070482 0.000022768 -0.000037772 4 6 -0.000134592 -0.000182564 -0.000149308 5 6 -0.000016043 0.000151045 0.000063882 6 6 0.000070526 -0.000141184 -0.000086361 7 1 0.000021358 0.000104959 0.000070779 8 1 0.000053807 -0.000001964 0.000028264 9 1 -0.000041523 -0.000046707 -0.000032027 10 1 -0.000008991 0.000018434 0.000016530 11 6 -0.000048860 -0.000014449 -0.000015635 12 1 0.000022929 0.000017377 0.000008267 13 6 0.000196373 0.000054548 0.000087781 14 1 -0.000103806 -0.000063008 -0.000083575 15 16 -0.000146793 0.000056305 -0.000224740 16 8 0.000106708 -0.000066992 0.000115085 17 8 0.000062120 0.000007175 0.000119939 18 1 -0.000081279 0.000003287 -0.000018431 19 1 0.000016349 -0.000028652 0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224740 RMS 0.000083262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145379 RMS 0.000043444 Search for a local minimum. Step number 104 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 101 102 103 104 DE= -5.71D-06 DEPred=-6.36D-06 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 7.99D-02 DXNew= 3.3375D+00 2.3970D-01 Trust test= 8.98D-01 RLast= 7.99D-02 DXMaxT set to 1.98D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 0 0 0 ITU= -1 1 0 -1 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 0 ITU= 0 0 0 0 0 0 1 0 1 -1 -1 1 1 1 0 0 0 1 1 1 ITU= 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 -1 1 1 0 0 0 -1 0 1 0 -1 1 1 Eigenvalues --- 0.00005 0.00064 0.00071 0.00310 0.00424 Eigenvalues --- 0.00627 0.00959 0.01012 0.01167 0.01570 Eigenvalues --- 0.01698 0.01849 0.02006 0.02091 0.02181 Eigenvalues --- 0.02306 0.02435 0.02925 0.04162 0.04486 Eigenvalues --- 0.05150 0.06857 0.11519 0.13152 0.15267 Eigenvalues --- 0.15936 0.16014 0.16075 0.16132 0.18853 Eigenvalues --- 0.23047 0.24746 0.25844 0.31840 0.33429 Eigenvalues --- 0.33733 0.34232 0.35687 0.36992 0.37160 Eigenvalues --- 0.37258 0.37565 0.40681 0.43107 0.46308 Eigenvalues --- 0.47641 0.60779 0.62382 0.71389 0.78102 Eigenvalues --- 0.96610 Eigenvalue 1 is 5.14D-05 Eigenvector: R11 R4 D17 D45 D18 1 0.66105 0.25613 -0.25477 -0.21586 -0.19710 D51 D12 D11 D44 D13 1 -0.18516 -0.18442 -0.18397 -0.18132 -0.16981 En-DIIS/RFO-DIIS IScMMF= 0 using points: 104 103 102 101 100 RFO step: Lambda=-5.18480499D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27320 0.58682 -0.66982 -0.37356 0.18336 Iteration 1 RMS(Cart)= 0.02891288 RMS(Int)= 0.00059891 Iteration 2 RMS(Cart)= 0.00052546 RMS(Int)= 0.00040179 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00040179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78492 -0.00007 -0.00027 0.00013 0.00024 2.78517 R2 2.54428 -0.00014 -0.00041 0.00014 -0.00009 2.54419 R3 2.07009 -0.00011 0.00004 -0.00017 -0.00012 2.06997 R4 8.31291 0.00006 0.04506 0.01341 0.05932 8.37223 R5 2.81053 -0.00012 -0.00021 0.00006 0.00049 2.81102 R6 2.53889 0.00001 -0.00007 0.00002 -0.00005 2.53885 R7 2.78456 -0.00003 -0.00001 -0.00010 0.00008 2.78464 R8 2.53915 0.00000 0.00003 -0.00005 -0.00003 2.53912 R9 2.54539 0.00001 0.00012 -0.00008 0.00021 2.54560 R10 2.05871 0.00005 -0.00003 0.00012 0.00009 2.05880 R11 14.99916 -0.00008 0.13327 0.02046 0.15279 15.15195 R12 2.75585 -0.00006 -0.00039 0.00025 0.00019 2.75604 R13 2.05740 -0.00003 0.00004 -0.00011 -0.00007 2.05733 R14 2.05613 0.00001 -0.00012 0.00006 -0.00006 2.05607 R15 2.03973 -0.00001 -0.00003 -0.00001 -0.00004 2.03969 R16 2.03912 -0.00001 0.00002 -0.00003 -0.00001 2.03911 R17 2.04860 0.00015 -0.00015 0.00045 0.00030 2.04890 R18 2.03843 -0.00008 0.00021 -0.00030 -0.00010 2.03833 R19 2.65354 -0.00011 -0.00041 -0.00002 0.00030 2.65384 R20 2.65860 0.00012 0.00008 -0.00008 0.00000 2.65860 A1 2.13134 0.00005 0.00093 -0.00039 -0.00027 2.13107 A2 2.02280 -0.00001 0.00031 -0.00014 -0.00033 2.02247 A3 1.72317 -0.00001 0.00642 -0.00058 0.00614 1.72931 A4 2.12905 -0.00005 -0.00125 0.00053 0.00059 2.12965 A5 2.30138 -0.00003 0.01044 0.00237 0.01180 2.31318 A6 0.53468 0.00000 -0.02765 -0.00252 -0.02986 0.50482 A7 2.04718 -0.00003 -0.00020 0.00004 0.00017 2.04736 A8 2.08885 -0.00003 0.00007 -0.00008 -0.00017 2.08868 A9 2.14715 0.00006 0.00013 0.00003 -0.00001 2.14715 A10 2.04319 -0.00001 -0.00037 0.00019 -0.00005 2.04314 A11 2.14279 -0.00003 0.00012 -0.00023 -0.00017 2.14262 A12 2.09720 0.00004 0.00025 0.00004 0.00022 2.09742 A13 2.13129 0.00004 0.00042 -0.00002 -0.00023 2.13106 A14 2.03114 -0.00001 -0.00072 0.00021 0.00070 2.03183 A15 1.08356 0.00000 -0.00829 -0.00085 -0.00860 1.07496 A16 2.12076 -0.00003 0.00030 -0.00020 -0.00046 2.12029 A17 1.11339 0.00003 -0.00169 -0.00006 -0.00193 1.11146 A18 2.78995 0.00001 0.02446 0.00257 0.02682 2.81677 A19 2.10854 -0.00009 0.00002 -0.00021 0.00021 2.10875 A20 2.12755 0.00010 -0.00002 0.00030 0.00008 2.12763 A21 2.04710 -0.00002 0.00000 -0.00009 -0.00029 2.04680 A22 2.10483 0.00003 -0.00066 0.00038 0.00013 2.10496 A23 2.12973 0.00001 0.00037 -0.00013 0.00002 2.12975 A24 2.04863 -0.00004 0.00030 -0.00024 -0.00015 2.04847 A25 2.15802 0.00002 0.00005 0.00004 0.00009 2.15811 A26 2.15298 0.00002 0.00002 0.00006 0.00008 2.15306 A27 1.97218 -0.00004 -0.00007 -0.00010 -0.00017 1.97202 A28 2.13790 -0.00005 0.00018 -0.00049 -0.00031 2.13758 A29 2.16337 0.00006 -0.00010 0.00036 0.00026 2.16363 A30 1.98192 0.00000 -0.00007 0.00013 0.00005 1.98197 A31 2.21711 0.00008 0.01357 -0.00107 0.01369 2.23081 A32 0.51323 -0.00005 -0.02355 -0.00306 -0.02654 0.48669 A33 2.41764 0.00006 -0.00037 -0.00041 0.00062 2.41826 A34 0.75102 -0.00006 -0.02016 -0.00122 -0.02135 0.72967 D1 0.00045 0.00001 -0.01047 0.00219 -0.00825 -0.00779 D2 -3.14135 0.00001 -0.01208 0.00255 -0.00946 3.13237 D3 -3.14034 0.00001 -0.00889 0.00171 -0.00702 3.13583 D4 0.00104 0.00001 -0.01049 0.00207 -0.00823 -0.00719 D5 2.67633 0.00001 0.02134 0.00528 0.02627 2.70261 D6 -0.46547 0.00001 0.01973 0.00564 0.02506 -0.44041 D7 0.00156 0.00000 0.00062 -0.00015 0.00036 0.00191 D8 -3.13880 0.00001 0.00065 -0.00015 0.00057 -3.13823 D9 -3.14089 -0.00001 -0.00106 0.00036 -0.00095 3.14135 D10 0.00194 0.00000 -0.00103 0.00035 -0.00073 0.00121 D11 -2.50158 -0.00004 -0.04018 -0.00308 -0.04360 -2.54518 D12 0.64124 -0.00002 -0.04015 -0.00308 -0.04338 0.59786 D13 -2.69876 -0.00003 -0.03673 -0.00880 -0.04520 -2.74396 D14 1.40364 -0.00002 -0.02183 -0.01069 -0.03210 1.37154 D15 -0.09314 0.00002 -0.00448 -0.00655 -0.01045 -0.10358 D16 -2.27391 0.00002 0.01042 -0.00844 0.00265 -2.27126 D17 1.36023 -0.00002 -0.05353 -0.01241 -0.06646 1.29377 D18 -0.82054 -0.00002 -0.03864 -0.01430 -0.05336 -0.87391 D19 -0.00281 0.00000 0.01525 -0.00323 0.01207 0.00926 D20 3.13876 -0.00001 0.01659 -0.00377 0.01283 -3.13160 D21 3.13900 0.00000 0.01691 -0.00360 0.01332 -3.13086 D22 -0.00262 0.00000 0.01825 -0.00414 0.01409 0.01147 D23 0.00084 0.00001 0.00196 -0.00056 0.00138 0.00222 D24 -3.13690 0.00000 0.00200 -0.00061 0.00138 -3.13552 D25 -3.14098 0.00000 0.00026 -0.00018 0.00009 -3.14088 D26 0.00447 0.00000 0.00030 -0.00022 0.00010 0.00457 D27 0.00339 -0.00001 -0.01127 0.00248 -0.00889 -0.00549 D28 -3.13963 0.00000 -0.00979 0.00224 -0.00758 3.13598 D29 -0.39261 0.00001 0.01765 0.00509 0.02273 -0.36989 D30 -3.13817 0.00000 -0.01257 0.00300 -0.00963 3.13538 D31 0.00199 0.00000 -0.01109 0.00277 -0.00832 -0.00633 D32 2.74901 0.00001 0.01635 0.00562 0.02198 2.77099 D33 -0.00251 0.00001 0.00079 0.00016 0.00096 -0.00156 D34 3.14131 0.00001 0.00041 0.00007 0.00050 -3.14138 D35 3.13905 0.00000 0.00216 -0.00040 0.00175 3.14079 D36 -0.00031 0.00001 0.00179 -0.00049 0.00128 0.00097 D37 -0.00149 0.00001 0.00148 -0.00046 0.00104 -0.00045 D38 3.13987 0.00000 0.00109 -0.00033 0.00074 3.14061 D39 -3.14158 0.00000 -0.00008 -0.00021 -0.00034 3.14127 D40 -0.00022 0.00000 -0.00046 -0.00008 -0.00064 -0.00086 D41 0.38820 -0.00001 -0.02846 -0.00319 -0.03139 0.35681 D42 -2.75363 -0.00002 -0.02884 -0.00306 -0.03169 -2.78532 D43 0.25080 0.00001 -0.01099 -0.00871 -0.02016 0.23065 D44 -2.51807 -0.00002 -0.03777 -0.01114 -0.04935 -2.56742 D45 1.83712 -0.00003 -0.04486 -0.01165 -0.05708 1.78004 D46 -0.00108 -0.00001 0.00422 -0.00079 0.00353 0.00244 D47 3.13933 -0.00002 0.00419 -0.00078 0.00332 -3.14053 D48 3.14074 0.00000 0.00459 -0.00091 0.00381 -3.13864 D49 -0.00203 -0.00001 0.00456 -0.00091 0.00361 0.00157 D50 0.26667 0.00000 -0.01177 -0.00192 -0.01449 0.25218 D51 0.91970 -0.00002 -0.03569 -0.00745 -0.04333 0.87637 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.163002 0.001800 NO RMS Displacement 0.029154 0.001200 NO Predicted change in Energy=-6.194670D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.343990 0.379984 -0.566917 2 6 0 0.059778 -0.047022 -0.427895 3 6 0 0.941648 0.779240 0.439477 4 6 0 0.331197 1.948913 1.095691 5 6 0 -0.965045 2.271691 0.921979 6 6 0 -1.827519 1.465759 0.065455 7 1 0 -1.970882 -0.241765 -1.215215 8 1 0 0.985165 2.543432 1.732732 9 1 0 -1.413012 3.136136 1.409120 10 1 0 -2.864829 1.778119 -0.035621 11 6 0 2.240799 0.497109 0.634390 12 1 0 2.744390 -0.344172 0.183108 13 6 0 0.487985 -1.144949 -1.073022 14 1 0 -0.162540 -1.740442 -1.703708 15 16 0 -2.241825 -1.440040 -4.505166 16 8 0 -3.240878 -1.066458 -5.418693 17 8 0 -2.061941 -1.516482 -3.111940 18 1 0 1.496884 -1.522261 -1.016257 19 1 0 2.889083 1.089491 1.261414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473847 0.000000 3 C 2.529106 1.487528 0.000000 4 C 2.834088 2.525617 1.473568 0.000000 5 C 2.436999 2.872081 2.468947 1.347072 0.000000 6 C 1.346329 2.468560 2.877410 2.440262 1.458431 7 H 1.095379 2.186636 3.501898 3.929239 3.449169 8 H 3.923501 3.497872 2.187871 1.089472 2.129433 9 H 3.392029 3.959321 3.469811 2.133073 1.088690 10 H 2.133074 3.469631 3.963931 3.394645 2.183985 11 C 3.782535 2.486239 1.343645 2.442768 3.675498 12 H 4.219217 2.769253 2.139545 3.451745 4.598758 13 C 2.436739 1.343501 2.489170 3.781518 4.214826 14 H 2.680359 2.131853 3.487302 4.657441 4.861632 15 S 4.430395 4.884875 6.285634 7.033849 6.697836 16 O 5.406487 6.069731 7.430900 8.018066 7.518429 17 O 3.254102 3.723587 5.186950 5.953170 5.641448 18 H 3.448334 2.141909 2.779272 4.227079 4.920561 19 H 4.665309 3.485742 2.136431 2.703489 4.045629 6 7 8 9 10 6 C 0.000000 7 H 2.139230 0.000000 8 H 3.442729 5.018559 0.000000 9 H 2.183440 4.313764 2.491440 0.000000 10 H 1.088024 2.504099 4.305256 2.457490 0.000000 11 C 4.220566 4.658888 2.640154 4.573292 5.306349 12 H 4.918540 4.919307 3.719471 5.558744 6.001274 13 C 3.670625 2.623355 4.660859 5.301180 4.567482 14 H 4.022663 2.398909 5.610520 5.918986 4.739742 15 S 5.431932 3.511844 8.074211 7.523768 5.542699 16 O 6.203675 4.467912 9.057242 8.223254 6.100040 17 O 4.364006 2.287086 7.017023 6.519811 4.578511 18 H 4.598915 3.701980 4.934436 6.004216 5.556860 19 H 4.880392 5.614730 2.441514 4.766402 5.938350 11 12 13 14 15 11 C 0.000000 12 H 1.079357 0.000000 13 C 2.946857 2.703787 0.000000 14 H 4.031052 3.736293 1.084233 0.000000 15 S 7.089534 6.931318 4.395288 3.501690 0.000000 16 O 8.314646 8.229538 5.726730 4.871502 1.404351 17 O 6.050051 5.944112 3.285932 2.375079 1.406868 18 H 2.712176 2.093475 1.078639 1.809387 5.114410 19 H 1.079049 1.799742 4.025864 5.110076 8.122695 16 17 18 19 16 O 0.000000 17 O 2.629357 0.000000 18 H 6.483486 4.130032 0.000000 19 H 9.319247 7.101406 3.734602 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695627 -0.756938 0.470724 2 6 0 -1.286301 0.576493 0.257907 3 6 0 -2.707340 0.631604 -0.178386 4 6 0 -3.406674 -0.654193 -0.348863 5 6 0 -2.797119 -1.835222 -0.129279 6 6 0 -1.401630 -1.889148 0.291107 7 1 0 0.353264 -0.770411 0.786161 8 1 0 -4.448419 -0.601358 -0.663389 9 1 0 -3.317155 -2.783333 -0.255343 10 1 0 -0.965226 -2.872820 0.451536 11 6 0 -3.351047 1.787046 -0.414975 12 1 0 -2.894287 2.759058 -0.307383 13 6 0 -0.539869 1.674801 0.461751 14 1 0 0.495611 1.624260 0.779222 15 16 0 3.566812 0.252173 -0.193878 16 8 0 4.608307 -0.612706 -0.567344 17 8 0 2.404776 0.223017 0.598649 18 1 0 -0.902438 2.682408 0.332382 19 1 0 -4.381358 1.838284 -0.731490 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0315413 0.3526923 0.3100601 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 309.6654598395 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001461 0.000328 0.000259 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151992906873E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000257190 0.000036357 0.000121184 2 6 0.000055082 0.000142160 0.000150313 3 6 -0.000180324 -0.000034066 -0.000078680 4 6 -0.000277757 -0.000142964 -0.000231376 5 6 0.000044280 0.000052575 0.000045079 6 6 0.000086581 -0.000084842 -0.000040410 7 1 -0.000020019 0.000112616 0.000053747 8 1 0.000072650 -0.000077188 -0.000000246 9 1 -0.000026057 -0.000027191 -0.000029162 10 1 -0.000017927 0.000019285 0.000015051 11 6 -0.000049171 0.000007774 -0.000005611 12 1 0.000013710 0.000007082 0.000005905 13 6 0.000134466 0.000022641 0.000037553 14 1 -0.000061578 -0.000030189 -0.000048493 15 16 -0.000268300 0.000087479 -0.000317555 16 8 0.000254720 -0.000109873 0.000268851 17 8 0.000045762 0.000025050 0.000072916 18 1 -0.000068896 0.000010275 -0.000014427 19 1 0.000005586 -0.000016981 -0.000004637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317555 RMS 0.000114360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000252833 RMS 0.000058871 Search for a local minimum. Step number 105 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 102 103 104 105 DE= -6.57D-06 DEPred=-6.19D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 3.3375D+00 7.2334D-01 Trust test= 1.06D+00 RLast= 2.41D-01 DXMaxT set to 1.98D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 0 0 ITU= 0 -1 1 0 -1 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 ITU= 0 0 0 0 0 0 0 1 0 1 -1 -1 1 1 1 0 0 0 1 1 ITU= 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 -1 1 1 0 0 0 -1 0 1 0 -1 1 Eigenvalues --- 0.00006 0.00064 0.00075 0.00317 0.00429 Eigenvalues --- 0.00631 0.00952 0.01024 0.01153 0.01566 Eigenvalues --- 0.01695 0.01837 0.02004 0.02085 0.02185 Eigenvalues --- 0.02280 0.02406 0.02903 0.04156 0.04485 Eigenvalues --- 0.04996 0.06622 0.11294 0.12738 0.15237 Eigenvalues --- 0.15937 0.16013 0.16057 0.16113 0.18859 Eigenvalues --- 0.23064 0.24845 0.25780 0.31851 0.33421 Eigenvalues --- 0.33731 0.34103 0.35828 0.36966 0.37125 Eigenvalues --- 0.37232 0.37473 0.40620 0.43132 0.46202 Eigenvalues --- 0.47330 0.60943 0.62517 0.71281 0.78099 Eigenvalues --- 0.96607 Eigenvalue 1 is 5.58D-05 Eigenvector: R11 D17 R4 D45 D18 1 0.61869 -0.27970 0.25202 -0.24406 -0.22993 D44 D51 D13 D12 D11 1 -0.21001 -0.19746 -0.18771 -0.18074 -0.18045 En-DIIS/RFO-DIIS IScMMF= 0 using points: 105 104 103 102 101 RFO step: Lambda=-8.85779686D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17501 0.61333 -0.53885 -0.12154 -0.12794 Iteration 1 RMS(Cart)= 0.02394419 RMS(Int)= 0.00068155 Iteration 2 RMS(Cart)= 0.00041502 RMS(Int)= 0.00059171 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00059171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78517 -0.00013 -0.00028 -0.00020 0.00007 2.78524 R2 2.54419 -0.00011 -0.00026 -0.00011 -0.00007 2.54413 R3 2.06997 -0.00008 -0.00002 -0.00006 -0.00008 2.06989 R4 8.37223 0.00013 0.04336 0.00235 0.04700 8.41923 R5 2.81102 -0.00025 -0.00045 -0.00016 0.00030 2.81132 R6 2.53885 0.00001 -0.00002 -0.00001 -0.00004 2.53881 R7 2.78464 -0.00009 -0.00009 -0.00021 -0.00002 2.78462 R8 2.53912 -0.00003 -0.00004 0.00001 -0.00003 2.53909 R9 2.54560 -0.00012 -0.00021 0.00021 0.00024 2.54583 R10 2.05880 0.00000 -0.00001 0.00009 0.00008 2.05888 R11 15.15195 -0.00017 0.11432 0.00639 0.11930 15.27125 R12 2.75604 -0.00013 -0.00028 -0.00013 0.00012 2.75616 R13 2.05733 -0.00002 -0.00001 -0.00006 -0.00007 2.05725 R14 2.05607 0.00002 -0.00008 0.00002 -0.00006 2.05601 R15 2.03969 0.00000 0.00000 -0.00004 -0.00005 2.03964 R16 2.03911 -0.00001 0.00002 -0.00006 -0.00003 2.03907 R17 2.04890 0.00008 0.00000 0.00024 0.00024 2.04914 R18 2.03833 -0.00007 0.00014 -0.00028 -0.00014 2.03820 R19 2.65384 -0.00025 -0.00090 0.00013 0.00033 2.65417 R20 2.65860 0.00008 -0.00008 0.00017 0.00009 2.65869 A1 2.13107 0.00004 0.00114 -0.00012 -0.00020 2.13086 A2 2.02247 0.00003 -0.00007 0.00094 0.00007 2.02253 A3 1.72931 0.00003 0.00475 0.00065 0.00587 1.73517 A4 2.12965 -0.00007 -0.00107 -0.00081 0.00014 2.12978 A5 2.31318 -0.00006 0.01003 -0.00084 0.00761 2.32079 A6 0.50482 -0.00001 -0.02471 -0.00004 -0.02425 0.48058 A7 2.04736 -0.00004 -0.00045 0.00006 0.00011 2.04747 A8 2.08868 -0.00003 0.00025 -0.00012 -0.00013 2.08855 A9 2.14715 0.00006 0.00021 0.00006 0.00002 2.14717 A10 2.04314 0.00002 -0.00040 0.00018 0.00001 2.04315 A11 2.14262 -0.00002 0.00010 -0.00013 -0.00015 2.14247 A12 2.09742 0.00000 0.00030 -0.00005 0.00014 2.09757 A13 2.13106 0.00005 0.00091 -0.00020 -0.00022 2.13084 A14 2.03183 -0.00002 -0.00097 -0.00038 0.00039 2.03223 A15 1.07496 0.00000 -0.00721 0.00096 -0.00540 1.06956 A16 2.12029 -0.00003 0.00006 0.00057 -0.00017 2.12012 A17 1.11146 0.00004 -0.00091 -0.00125 -0.00252 1.10894 A18 2.81677 0.00001 0.02194 0.00028 0.02190 2.83867 A19 2.10875 -0.00008 -0.00041 -0.00003 0.00012 2.10887 A20 2.12763 0.00008 0.00014 0.00032 0.00018 2.12782 A21 2.04680 0.00000 0.00027 -0.00029 -0.00030 2.04650 A22 2.10496 0.00002 -0.00067 0.00015 0.00011 2.10507 A23 2.12975 0.00001 0.00033 0.00007 0.00008 2.12983 A24 2.04847 -0.00003 0.00034 -0.00022 -0.00019 2.04829 A25 2.15811 0.00001 -0.00001 0.00008 0.00008 2.15818 A26 2.15306 0.00001 0.00002 0.00005 0.00007 2.15313 A27 1.97202 -0.00002 -0.00001 -0.00014 -0.00015 1.97187 A28 2.13758 -0.00004 0.00006 -0.00037 -0.00031 2.13728 A29 2.16363 0.00004 -0.00004 0.00028 0.00024 2.16387 A30 1.98197 0.00000 -0.00002 0.00009 0.00006 1.98203 A31 2.23081 0.00013 0.00874 0.00044 0.01086 2.24167 A32 0.48669 -0.00007 -0.01977 -0.00384 -0.02356 0.46313 A33 2.41826 0.00009 -0.00167 0.00031 0.00056 2.41882 A34 0.72967 -0.00008 -0.01523 -0.00147 -0.01669 0.71298 D1 -0.00779 0.00001 -0.00854 0.00336 -0.00508 -0.01288 D2 3.13237 0.00001 -0.00945 0.00328 -0.00602 3.12635 D3 3.13583 0.00001 -0.00733 0.00243 -0.00463 3.13120 D4 -0.00719 0.00001 -0.00824 0.00235 -0.00557 -0.01276 D5 2.70261 0.00002 0.02029 0.00258 0.02226 2.72487 D6 -0.44041 0.00002 0.01938 0.00250 0.02132 -0.41909 D7 0.00191 0.00000 0.00052 -0.00019 0.00013 0.00204 D8 -3.13823 0.00001 0.00045 -0.00033 0.00022 -3.13801 D9 3.14135 -0.00001 -0.00077 0.00080 -0.00035 3.14100 D10 0.00121 0.00001 -0.00084 0.00066 -0.00026 0.00094 D11 -2.54518 -0.00005 -0.03584 0.00036 -0.03599 -2.58117 D12 0.59786 -0.00004 -0.03591 0.00022 -0.03590 0.56196 D13 -2.74396 -0.00002 -0.03316 -0.00734 -0.04005 -2.78402 D14 1.37154 -0.00001 -0.02208 -0.00856 -0.03010 1.34144 D15 -0.10358 0.00003 -0.00423 -0.00789 -0.01122 -0.11480 D16 -2.27126 0.00004 0.00685 -0.00911 -0.00126 -2.27252 D17 1.29377 -0.00003 -0.04963 -0.00823 -0.05861 1.23516 D18 -0.87391 -0.00002 -0.03855 -0.00945 -0.04866 -0.92256 D19 0.00926 -0.00001 0.01218 -0.00472 0.00751 0.01677 D20 -3.13160 0.00000 0.01341 -0.00555 0.00788 -3.12372 D21 -3.13086 -0.00001 0.01312 -0.00464 0.00849 -3.12237 D22 0.01147 0.00000 0.01436 -0.00547 0.00886 0.02033 D23 0.00222 0.00000 0.00111 -0.00004 0.00104 0.00326 D24 -3.13552 0.00000 0.00123 -0.00027 0.00093 -3.13459 D25 -3.14088 0.00001 0.00015 -0.00013 0.00005 -3.14084 D26 0.00457 0.00000 0.00026 -0.00036 -0.00007 0.00450 D27 -0.00549 0.00000 -0.00866 0.00325 -0.00554 -0.01103 D28 3.13598 0.00000 -0.00807 0.00342 -0.00468 3.13129 D29 -0.36989 0.00001 0.01660 0.00379 0.02041 -0.34948 D30 3.13538 -0.00001 -0.00986 0.00406 -0.00590 3.12948 D31 -0.00633 0.00000 -0.00927 0.00422 -0.00504 -0.01138 D32 2.77099 0.00001 0.01540 0.00459 0.02004 2.79104 D33 -0.00156 0.00000 0.00034 0.00036 0.00072 -0.00084 D34 -3.14138 0.00000 -0.00006 0.00050 0.00046 -3.14092 D35 3.14079 0.00000 0.00161 -0.00049 0.00110 -3.14129 D36 0.00097 0.00000 0.00121 -0.00035 0.00084 0.00182 D37 -0.00045 0.00001 0.00067 -0.00008 0.00062 0.00017 D38 3.14061 0.00001 0.00065 -0.00023 0.00036 3.14097 D39 3.14127 0.00000 0.00004 -0.00026 -0.00028 3.14099 D40 -0.00086 0.00000 0.00002 -0.00040 -0.00054 -0.00139 D41 0.35681 -0.00002 -0.02564 -0.00018 -0.02536 0.33145 D42 -2.78532 -0.00002 -0.02566 -0.00033 -0.02561 -2.81093 D43 0.23065 0.00000 -0.01184 -0.00915 -0.02161 0.20904 D44 -2.56742 -0.00003 -0.03550 -0.00939 -0.04549 -2.61292 D45 1.78004 -0.00007 -0.04304 -0.00765 -0.05145 1.72859 D46 0.00244 -0.00001 0.00370 -0.00156 0.00227 0.00472 D47 -3.14053 -0.00002 0.00377 -0.00143 0.00219 -3.13834 D48 -3.13864 0.00000 0.00372 -0.00143 0.00252 -3.13612 D49 0.00157 -0.00001 0.00379 -0.00129 0.00243 0.00401 D50 0.25218 -0.00001 -0.01154 -0.00046 -0.01299 0.23919 D51 0.87637 -0.00003 -0.03365 -0.00603 -0.03993 0.83644 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.133331 0.001800 NO RMS Displacement 0.024147 0.001200 NO Predicted change in Energy=-4.259826D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.334836 0.398760 -0.581628 2 6 0 0.065543 -0.036269 -0.433201 3 6 0 0.943877 0.779221 0.448112 4 6 0 0.331038 1.941483 1.115160 5 6 0 -0.962719 2.270606 0.934021 6 6 0 -1.819911 1.478985 0.058938 7 1 0 -1.957791 -0.212429 -1.243549 8 1 0 0.980882 2.525662 1.765912 9 1 0 -1.412756 3.129613 1.428728 10 1 0 -2.854692 1.797355 -0.048772 11 6 0 2.241988 0.494041 0.645395 12 1 0 2.747377 -0.341618 0.185812 13 6 0 0.493654 -1.132218 -1.081706 14 1 0 -0.154532 -1.719590 -1.722552 15 16 0 -2.265591 -1.470168 -4.517386 16 8 0 -3.286563 -1.137014 -5.422545 17 8 0 -2.057943 -1.502563 -3.126253 18 1 0 1.499726 -1.515749 -1.018235 19 1 0 2.887715 1.078174 1.282681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473886 0.000000 3 C 2.529358 1.487686 0.000000 4 C 2.834470 2.525749 1.473559 0.000000 5 C 2.437103 2.871984 2.468895 1.347197 0.000000 6 C 1.346294 2.468426 2.877438 2.440510 1.458497 7 H 1.095337 2.186681 3.502108 3.929577 3.449267 8 H 3.923927 3.498204 2.188154 1.089514 2.129479 9 H 3.391926 3.959161 3.469823 2.133260 1.088651 10 H 2.133065 3.469543 3.963914 3.394758 2.183898 11 C 3.782636 2.486264 1.343629 2.442846 3.675545 12 H 4.219192 2.769232 2.139554 3.451800 4.598732 13 C 2.436667 1.343481 2.489306 3.781573 4.214663 14 H 2.679968 2.131766 3.487455 4.657449 4.861297 15 S 4.455265 4.916382 6.325868 7.078659 6.738598 16 O 5.440801 6.110794 7.485533 8.081198 7.577471 17 O 3.257764 3.729844 5.195532 5.963075 5.649969 18 H 3.448291 2.141964 2.779574 4.227252 4.920511 19 H 4.665532 3.485813 2.136442 2.703694 4.045899 6 7 8 9 10 6 C 0.000000 7 H 2.139243 0.000000 8 H 3.442925 5.018943 0.000000 9 H 2.183272 4.313626 2.491577 0.000000 10 H 1.087995 2.504227 4.305245 2.457050 0.000000 11 C 4.220553 4.658900 2.640725 4.573511 5.306283 12 H 4.918415 4.919183 3.720015 5.558866 6.001117 13 C 3.670426 2.623316 4.661158 5.300932 4.567359 14 H 4.022197 2.398483 5.610766 5.918485 4.739335 15 S 5.462496 3.520605 8.123181 7.565817 5.567069 16 O 6.248293 4.481574 9.126894 8.285843 6.137953 17 O 4.369408 2.284524 7.028110 6.528490 4.582047 18 H 4.598774 3.701869 4.934944 6.004130 5.556750 19 H 4.880567 5.614839 2.442283 4.766947 5.938453 11 12 13 14 15 11 C 0.000000 12 H 1.079333 0.000000 13 C 2.946908 2.703870 0.000000 14 H 4.031208 3.736540 1.084359 0.000000 15 S 7.129564 6.965884 4.419450 3.511392 0.000000 16 O 8.369295 8.276155 5.756123 4.882516 1.404525 17 O 6.058148 5.950518 3.290589 2.374964 1.406918 18 H 2.712540 2.094026 1.078567 1.809470 5.140403 19 H 1.079032 1.799618 4.025877 5.110203 8.166479 16 17 18 19 16 O 0.000000 17 O 2.629846 0.000000 18 H 6.515363 4.135326 0.000000 19 H 9.380236 7.110446 3.734858 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701584 -0.760130 0.440250 2 6 0 -1.295285 0.574721 0.245228 3 6 0 -2.723043 0.632905 -0.168691 4 6 0 -3.428008 -0.651335 -0.327213 5 6 0 -2.815839 -1.833812 -0.122428 6 6 0 -1.412224 -1.890812 0.269784 7 1 0 0.353255 -0.775870 0.734916 8 1 0 -4.475753 -0.596530 -0.620924 9 1 0 -3.339561 -2.780967 -0.239798 10 1 0 -0.973866 -2.875620 0.417186 11 6 0 -3.367386 1.789782 -0.396278 12 1 0 -2.906363 2.760693 -0.297542 13 6 0 -0.545795 1.671545 0.445686 14 1 0 0.494579 1.618416 0.746739 15 16 0 3.591343 0.252429 -0.188148 16 8 0 4.650635 -0.606005 -0.525314 17 8 0 2.403587 0.217288 0.565124 18 1 0 -0.910034 2.680071 0.329448 19 1 0 -4.402519 1.843495 -0.696153 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0563955 0.3488540 0.3065879 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 309.3964682539 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000788 0.000240 0.000013 Ang= -0.09 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) = -0.152033991038E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000332247 0.000053644 0.000136931 2 6 0.000085214 0.000184616 0.000217852 3 6 -0.000242184 -0.000087848 -0.000114290 4 6 -0.000438002 -0.000079347 -0.000287087 5 6 0.000141309 -0.000031954 0.000046005 6 6 0.000101046 -0.000031237 0.000007468 7 1 -0.000030423 0.000092796 0.000040599 8 1 0.000067208 -0.000123042 -0.000022526 9 1 -0.000002078 -0.000007000 -0.000021588 10 1 -0.000027628 0.000013548 0.000010374 11 6 -0.000037539 0.000016450 0.000003606 12 1 0.000007920 -0.000003182 0.000000448 13 6 0.000070365 -0.000004540 -0.000015921 14 1 -0.000025362 -0.000003672 -0.000019372 15 16 -0.000387388 0.000112619 -0.000369926 16 8 0.000412973 -0.000142732 0.000426377 17 8 0.000014952 0.000032205 -0.000022006 18 1 -0.000044838 0.000011360 -0.000011021 19 1 0.000002210 -0.000002684 -0.000005926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438002 RMS 0.000152894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000414766 RMS 0.000077398 Search for a local minimum. Step number 106 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 103 104 105 106 DE= -4.11D-06 DEPred=-4.26D-06 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 3.3375D+00 6.0115D-01 Trust test= 9.64D-01 RLast= 2.00D-01 DXMaxT set to 1.98D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 0 ITU= 0 0 -1 1 0 -1 0 0 0 0 0 1 0 0 0 0 0 0 0 1 ITU= 1 0 0 0 0 0 0 0 1 0 1 -1 -1 1 1 1 0 0 0 1 ITU= 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 0 0 0 -1 0 1 0 -1 Eigenvalues --- 0.00007 0.00065 0.00078 0.00321 0.00436 Eigenvalues --- 0.00655 0.00947 0.01043 0.01148 0.01563 Eigenvalues --- 0.01693 0.01828 0.01995 0.02090 0.02187 Eigenvalues --- 0.02269 0.02399 0.02895 0.04150 0.04485 Eigenvalues --- 0.04901 0.06652 0.11394 0.12676 0.15229 Eigenvalues --- 0.15938 0.16011 0.16053 0.16118 0.18883 Eigenvalues --- 0.23056 0.24929 0.25757 0.31832 0.33419 Eigenvalues --- 0.33730 0.34122 0.35904 0.36988 0.37112 Eigenvalues --- 0.37228 0.37426 0.41007 0.43237 0.46230 Eigenvalues --- 0.47416 0.62000 0.62974 0.71200 0.78094 Eigenvalues --- 0.96694 Eigenvalue 1 is 6.59D-05 Eigenvector: R11 D17 D45 D18 R4 1 -0.58353 0.29523 0.26440 0.25345 -0.24819 D44 D51 D13 D12 D11 1 0.22743 0.20559 0.19610 0.17805 0.17781 En-DIIS/RFO-DIIS IScMMF= 0 using points: 106 105 104 103 102 RFO step: Lambda=-1.28780115D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.65145 -2.79131 1.89730 -1.55121 0.79377 Iteration 1 RMS(Cart)= 0.01072975 RMS(Int)= 0.00095863 Iteration 2 RMS(Cart)= 0.00005370 RMS(Int)= 0.00095759 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00095759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78524 -0.00015 -0.00048 0.00013 -0.00124 2.78400 R2 2.54413 -0.00008 -0.00010 -0.00005 -0.00065 2.54348 R3 2.06989 -0.00006 -0.00010 0.00000 -0.00010 2.06978 R4 8.41923 0.00019 -0.01887 0.00009 -0.02087 8.39836 R5 2.81132 -0.00032 -0.00089 0.00002 -0.00236 2.80896 R6 2.53881 0.00002 0.00002 -0.00003 -0.00001 2.53880 R7 2.78462 -0.00009 -0.00037 0.00014 -0.00070 2.78392 R8 2.53909 -0.00003 -0.00010 0.00008 -0.00001 2.53908 R9 2.54583 -0.00027 -0.00031 -0.00009 -0.00078 2.54505 R10 2.05888 -0.00004 0.00001 0.00003 0.00004 2.05892 R11 15.27125 -0.00024 -0.06858 0.00263 -0.06365 15.20760 R12 2.75616 -0.00016 -0.00022 -0.00016 -0.00126 2.75490 R13 2.05725 -0.00001 -0.00008 -0.00001 -0.00009 2.05716 R14 2.05601 0.00003 0.00008 0.00000 0.00007 2.05609 R15 2.03964 0.00001 0.00002 0.00000 0.00002 2.03966 R16 2.03907 0.00000 -0.00002 0.00002 0.00000 2.03907 R17 2.04914 0.00003 0.00016 0.00005 0.00020 2.04935 R18 2.03820 -0.00005 -0.00018 -0.00002 -0.00020 2.03800 R19 2.65417 -0.00041 -0.00097 -0.00008 -0.00282 2.65134 R20 2.65869 -0.00002 -0.00001 0.00000 -0.00002 2.65867 A1 2.13086 0.00002 0.00103 -0.00010 0.00290 2.13376 A2 2.02253 0.00004 0.00065 -0.00024 0.00163 2.02416 A3 1.73517 0.00005 -0.00141 -0.00109 -0.00319 1.73198 A4 2.12978 -0.00006 -0.00169 0.00034 -0.00452 2.12526 A5 2.32079 -0.00005 -0.00780 0.00134 -0.00415 2.31664 A6 0.48058 -0.00002 0.00962 0.00035 0.00920 0.48978 A7 2.04747 -0.00005 -0.00075 0.00005 -0.00152 2.04595 A8 2.08855 -0.00002 0.00049 -0.00015 0.00075 2.08930 A9 2.14717 0.00007 0.00025 0.00010 0.00077 2.14794 A10 2.04315 0.00003 -0.00019 -0.00004 -0.00062 2.04253 A11 2.14247 -0.00001 0.00001 0.00010 0.00031 2.14277 A12 2.09757 -0.00002 0.00017 -0.00006 0.00031 2.09788 A13 2.13084 0.00006 0.00094 -0.00005 0.00240 2.13324 A14 2.03223 -0.00002 -0.00145 0.00010 -0.00405 2.02817 A15 1.06956 -0.00001 0.00713 -0.00061 0.00523 1.07479 A16 2.12012 -0.00004 0.00050 -0.00006 0.00165 2.12177 A17 1.10894 0.00006 -0.00137 0.00037 -0.00044 1.10850 A18 2.83867 0.00001 -0.00714 0.00035 -0.00629 2.83238 A19 2.10887 -0.00007 -0.00083 0.00008 -0.00164 2.10723 A20 2.12782 0.00005 0.00054 -0.00012 0.00088 2.12869 A21 2.04650 0.00002 0.00028 0.00004 0.00077 2.04727 A22 2.10507 0.00001 -0.00047 0.00008 -0.00141 2.10366 A23 2.12983 0.00001 0.00031 -0.00011 0.00072 2.13055 A24 2.04829 -0.00002 0.00015 0.00003 0.00070 2.04898 A25 2.15818 0.00001 -0.00004 0.00002 -0.00002 2.15816 A26 2.15313 0.00000 0.00000 0.00003 0.00003 2.15316 A27 1.97187 -0.00001 0.00004 -0.00005 -0.00001 1.97186 A28 2.13728 -0.00002 -0.00019 0.00001 -0.00018 2.13710 A29 2.16387 0.00002 0.00012 0.00005 0.00017 2.16404 A30 1.98203 0.00000 0.00007 -0.00006 0.00001 1.98204 A31 2.24167 0.00016 -0.01032 0.00051 -0.01245 2.22922 A32 0.46313 -0.00008 0.00656 -0.00154 0.00471 0.46785 A33 2.41882 0.00011 -0.00247 0.00067 -0.00530 2.41352 A34 0.71298 -0.00010 0.01169 -0.00130 0.01045 0.72343 D1 -0.01288 0.00001 0.00760 0.00135 0.00877 -0.00410 D2 3.12635 0.00001 0.00866 0.00177 0.01017 3.13652 D3 3.13120 0.00001 0.00577 0.00169 0.00704 3.13824 D4 -0.01276 0.00002 0.00683 0.00210 0.00844 -0.00432 D5 2.72487 0.00002 -0.00418 0.00198 -0.00124 2.72362 D6 -0.41909 0.00003 -0.00312 0.00239 0.00015 -0.41894 D7 0.00204 0.00000 -0.00075 0.00034 -0.00006 0.00199 D8 -3.13801 0.00001 -0.00119 0.00040 -0.00093 -3.13894 D9 3.14100 -0.00001 0.00119 -0.00002 0.00178 -3.14040 D10 0.00094 0.00001 0.00075 0.00004 0.00091 0.00185 D11 -2.58117 -0.00006 0.01136 0.00032 0.01248 -2.56869 D12 0.56196 -0.00005 0.01093 0.00037 0.01161 0.57357 D13 -2.78402 -0.00003 0.00145 -0.00295 -0.00217 -2.78619 D14 1.34144 0.00000 -0.00660 -0.00411 -0.01161 1.32983 D15 -0.11480 0.00002 -0.00683 -0.00287 -0.01118 -0.12598 D16 -2.27252 0.00005 -0.01488 -0.00403 -0.02063 -2.29315 D17 1.23516 -0.00004 0.00199 -0.00443 -0.00121 1.23395 D18 -0.92256 -0.00001 -0.00607 -0.00559 -0.01066 -0.93322 D19 0.01677 -0.00001 -0.01088 -0.00209 -0.01308 0.00369 D20 -3.12372 0.00000 -0.01179 -0.00198 -0.01381 -3.13753 D21 -3.12237 -0.00001 -0.01198 -0.00252 -0.01453 -3.13690 D22 0.02033 -0.00001 -0.01289 -0.00241 -0.01526 0.00507 D23 0.00326 0.00000 -0.00116 -0.00029 -0.00140 0.00186 D24 -3.13459 -0.00001 -0.00146 -0.00022 -0.00164 -3.13622 D25 -3.14084 0.00001 -0.00003 0.00015 0.00007 -3.14076 D26 0.00450 0.00000 -0.00033 0.00022 -0.00016 0.00434 D27 -0.01103 0.00000 0.00815 0.00126 0.00962 -0.00141 D28 3.13129 0.00000 0.00655 0.00145 0.00808 3.13937 D29 -0.34948 0.00002 -0.00030 0.00186 0.00157 -0.34791 D30 3.12948 -0.00001 0.00903 0.00116 0.01033 3.13981 D31 -0.01138 0.00000 0.00743 0.00134 0.00879 -0.00259 D32 2.79104 0.00001 0.00059 0.00175 0.00228 2.79331 D33 -0.00084 0.00000 -0.00060 -0.00010 -0.00074 -0.00157 D34 -3.14092 -0.00001 -0.00036 0.00009 -0.00030 -3.14122 D35 -3.14129 0.00000 -0.00154 0.00001 -0.00149 3.14041 D36 0.00182 0.00000 -0.00130 0.00020 -0.00106 0.00076 D37 0.00017 0.00001 -0.00134 0.00042 -0.00096 -0.00079 D38 3.14097 0.00001 -0.00107 0.00030 -0.00066 3.14031 D39 3.14099 0.00000 0.00034 0.00023 0.00067 -3.14153 D40 -0.00139 0.00000 0.00061 0.00011 0.00096 -0.00043 D41 0.33145 -0.00003 0.00912 -0.00034 0.00799 0.33945 D42 -2.81093 -0.00002 0.00940 -0.00046 0.00829 -2.80264 D43 0.20904 0.00000 -0.01229 -0.00312 -0.01433 0.19471 D44 -2.61292 -0.00004 -0.00459 -0.00374 -0.00720 -2.62011 D45 1.72859 -0.00009 -0.00319 -0.00499 -0.00700 1.72159 D46 0.00472 -0.00001 -0.00261 -0.00128 -0.00415 0.00056 D47 -3.13834 -0.00002 -0.00220 -0.00134 -0.00332 3.14152 D48 -3.13612 -0.00001 -0.00288 -0.00117 -0.00444 -3.14056 D49 0.00401 -0.00002 -0.00246 -0.00122 -0.00361 0.00040 D50 0.23919 -0.00001 -0.00001 -0.00015 0.00137 0.24056 D51 0.83644 -0.00002 0.00100 -0.00226 -0.00063 0.83581 Item Value Threshold Converged? Maximum Force 0.000415 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.042835 0.001800 NO RMS Displacement 0.010735 0.001200 NO Predicted change in Energy=-3.524041D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.336137 0.392791 -0.576811 2 6 0 0.065417 -0.038365 -0.434821 3 6 0 0.941894 0.777347 0.446032 4 6 0 0.329540 1.944351 1.104370 5 6 0 -0.964339 2.272730 0.925858 6 6 0 -1.823026 1.474168 0.059700 7 1 0 -1.962690 -0.220826 -1.232974 8 1 0 0.983375 2.531416 1.748529 9 1 0 -1.412806 3.135438 1.415421 10 1 0 -2.859343 1.788513 -0.045429 11 6 0 2.237878 0.488309 0.651464 12 1 0 2.742281 -0.351968 0.199252 13 6 0 0.495883 -1.129681 -1.089541 14 1 0 -0.152344 -1.717145 -1.730442 15 16 0 -2.257774 -1.461093 -4.509340 16 8 0 -3.286445 -1.118640 -5.399878 17 8 0 -2.043282 -1.505441 -3.119586 18 1 0 1.503775 -1.509019 -1.031750 19 1 0 2.882612 1.073396 1.288878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473232 0.000000 3 C 2.526562 1.486439 0.000000 4 C 2.829875 2.523893 1.473189 0.000000 5 C 2.435246 2.872805 2.469844 1.346782 0.000000 6 C 1.345951 2.469520 2.877429 2.438432 1.457833 7 H 1.095282 2.187134 3.500288 3.924982 3.446024 8 H 3.919319 3.494774 2.185173 1.089535 2.130093 9 H 3.390720 3.959996 3.470580 2.133357 1.088604 10 H 2.133205 3.470351 3.964012 3.393420 2.183782 11 C 3.780393 2.485355 1.343622 2.442732 3.676091 12 H 4.217871 2.768753 2.139544 3.451614 4.599568 13 C 2.436619 1.343476 2.488707 3.780289 4.215505 14 H 2.680310 2.131749 3.486673 4.655634 4.861520 15 S 4.444219 4.901334 6.309057 7.057265 6.719806 16 O 5.417573 6.087180 7.459777 8.047515 7.543772 17 O 3.251007 3.715762 5.180350 5.947534 5.639532 18 H 3.448036 2.141966 2.779751 4.227009 4.921935 19 H 4.662817 3.484787 2.136451 2.703846 4.045889 6 7 8 9 10 6 C 0.000000 7 H 2.136238 0.000000 8 H 3.441774 5.014329 0.000000 9 H 2.183135 4.310554 2.493489 0.000000 10 H 1.088034 2.500339 4.305423 2.457795 0.000000 11 C 4.220551 4.658191 2.636592 4.573666 5.306398 12 H 4.918971 4.919880 3.715900 5.559301 6.001643 13 C 3.671256 2.625104 4.657888 5.301808 4.567666 14 H 4.022470 2.400791 5.607439 5.918850 4.738856 15 S 5.448017 3.515667 8.099760 7.546182 5.554127 16 O 6.218620 4.463349 9.091424 8.249606 6.107706 17 O 4.362848 2.283865 7.011093 6.519321 4.578923 18 H 4.599812 3.703554 4.932128 6.005504 5.557279 19 H 4.880013 5.613528 2.438073 4.766408 5.938166 11 12 13 14 15 11 C 0.000000 12 H 1.079344 0.000000 13 C 2.946783 2.704094 0.000000 14 H 4.031211 3.737149 1.084467 0.000000 15 S 7.116527 6.957122 4.403123 3.495808 0.000000 16 O 8.349800 8.263388 5.734556 4.862669 1.403030 17 O 6.043525 5.936902 3.272559 2.355883 1.406908 18 H 2.713196 2.094763 1.078463 1.809480 5.123006 19 H 1.079030 1.799623 4.025779 5.110222 8.152702 16 17 18 19 16 O 0.000000 17 O 2.625795 0.000000 18 H 6.494547 4.115907 0.000000 19 H 9.359580 7.095731 3.735689 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698359 -0.757889 0.449301 2 6 0 -1.289738 0.575936 0.245357 3 6 0 -2.716304 0.631220 -0.168591 4 6 0 -3.415682 -0.654768 -0.334097 5 6 0 -2.804619 -1.836667 -0.125441 6 6 0 -1.404714 -1.890692 0.277824 7 1 0 0.354477 -0.774863 0.750782 8 1 0 -4.461146 -0.598563 -0.635646 9 1 0 -3.325876 -2.784488 -0.247858 10 1 0 -0.965578 -2.874218 0.431624 11 6 0 -3.365225 1.786813 -0.389560 12 1 0 -2.908352 2.758993 -0.284124 13 6 0 -0.538898 1.673473 0.436612 14 1 0 0.501542 1.621385 0.738008 15 16 0 3.581410 0.253789 -0.191923 16 8 0 4.629549 -0.618416 -0.522311 17 8 0 2.396154 0.231794 0.565754 18 1 0 -0.901673 2.681404 0.311904 19 1 0 -4.400342 1.838149 -0.689897 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0520366 0.3510587 0.3082206 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 309.6443713380 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001081 -0.000115 -0.000143 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.152001005069E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000463084 -0.000392707 -0.000495864 2 6 -0.000127499 -0.000155554 -0.000109970 3 6 0.000118875 0.000000162 0.000024930 4 6 0.000427704 0.000166413 0.000268423 5 6 0.000035982 0.000281713 0.000241091 6 6 -0.000117705 0.000268718 0.000092385 7 1 0.000128206 -0.000226955 -0.000090087 8 1 -0.000107497 0.000161440 0.000095027 9 1 0.000024252 0.000007223 0.000014326 10 1 -0.000009418 -0.000022865 0.000007682 11 6 0.000097450 0.000013171 0.000054497 12 1 0.000002649 0.000002011 0.000001299 13 6 0.000028958 -0.000070137 -0.000051965 14 1 -0.000024892 -0.000011905 -0.000010823 15 16 0.000595181 -0.000205139 0.000614010 16 8 -0.000820787 0.000257472 -0.000916414 17 8 0.000204611 -0.000073926 0.000265771 18 1 -0.000003562 0.000008667 0.000000031 19 1 0.000010575 -0.000007802 -0.000004349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000916414 RMS 0.000258725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000907630 RMS 0.000142857 Search for a local minimum. Step number 107 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 103 104 105 106 107 DE= 3.30D-06 DEPred=-3.52D-06 R=-9.36D-01 Trust test=-9.36D-01 RLast= 9.02D-02 DXMaxT set to 9.92D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 ITU= 0 0 0 -1 1 0 -1 0 0 0 0 0 1 0 0 0 0 0 0 0 ITU= 1 1 0 0 0 0 0 0 0 1 0 1 -1 -1 1 1 1 0 0 0 ITU= 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 0 0 -1 0 1 0 Eigenvalues --- 0.00004 0.00067 0.00074 0.00321 0.00446 Eigenvalues --- 0.00632 0.00900 0.01027 0.01146 0.01552 Eigenvalues --- 0.01687 0.01827 0.02007 0.02071 0.02188 Eigenvalues --- 0.02316 0.02447 0.02902 0.04155 0.04480 Eigenvalues --- 0.04952 0.07552 0.11383 0.12976 0.15272 Eigenvalues --- 0.15936 0.16019 0.16066 0.16117 0.18868 Eigenvalues --- 0.23070 0.24717 0.25663 0.31814 0.33413 Eigenvalues --- 0.33729 0.34223 0.35650 0.37038 0.37124 Eigenvalues --- 0.37245 0.37386 0.40575 0.43220 0.46645 Eigenvalues --- 0.47625 0.59763 0.67683 0.71891 0.78931 Eigenvalues --- 0.96741 Eigenvalue 1 is 3.83D-05 Eigenvector: R11 D17 D45 D18 R4 1 -0.57202 0.29909 0.27244 0.26280 -0.24201 D44 D51 D13 D12 D11 1 0.22937 0.20934 0.19577 0.17751 0.17670 En-DIIS/RFO-DIIS IScMMF= 0 using points: 107 106 105 104 103 RFO step: Lambda=-3.56597701D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.23329 1.40755 -0.88534 0.89883 -0.65433 Iteration 1 RMS(Cart)= 0.02136067 RMS(Int)= 0.00030416 Iteration 2 RMS(Cart)= 0.00026524 RMS(Int)= 0.00019674 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00019674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78400 0.00008 0.00072 0.00009 0.00099 2.78500 R2 2.54348 0.00050 0.00034 0.00011 0.00053 2.54401 R3 2.06978 0.00011 0.00000 0.00003 0.00003 2.06982 R4 8.39836 -0.00039 0.04385 0.00335 0.04758 8.44594 R5 2.80896 0.00034 0.00143 -0.00005 0.00168 2.81064 R6 2.53880 0.00009 -0.00002 0.00002 0.00000 2.53880 R7 2.78392 0.00021 0.00041 0.00001 0.00051 2.78443 R8 2.53908 0.00011 -0.00005 0.00006 0.00001 2.53909 R9 2.54505 0.00013 0.00043 -0.00011 0.00038 2.54543 R10 2.05892 0.00008 0.00000 0.00000 0.00000 2.05893 R11 15.20760 0.00045 0.11561 0.00622 0.12141 15.32901 R12 2.75490 0.00035 0.00078 0.00001 0.00092 2.75583 R13 2.05716 0.00000 0.00001 -0.00001 -0.00001 2.05716 R14 2.05609 0.00000 -0.00009 0.00004 -0.00005 2.05604 R15 2.03966 0.00000 -0.00003 0.00000 -0.00002 2.03964 R16 2.03907 0.00000 0.00000 -0.00001 -0.00001 2.03907 R17 2.04935 0.00003 -0.00002 0.00005 0.00003 2.04938 R18 2.03800 -0.00001 0.00014 -0.00012 0.00002 2.03802 R19 2.65134 0.00091 0.00155 -0.00005 0.00184 2.65318 R20 2.65867 0.00030 0.00003 -0.00009 -0.00006 2.65861 A1 2.13376 -0.00008 -0.00143 -0.00028 -0.00207 2.13170 A2 2.02416 -0.00011 -0.00113 -0.00013 -0.00157 2.02259 A3 1.73198 -0.00008 0.00570 -0.00089 0.00503 1.73701 A4 2.12526 0.00019 0.00255 0.00041 0.00363 2.12889 A5 2.31664 0.00014 0.00793 0.00151 0.00885 2.32548 A6 0.48978 -0.00002 -0.02225 -0.00049 -0.02257 0.46721 A7 2.04595 0.00003 0.00075 0.00007 0.00100 2.04694 A8 2.08930 -0.00006 -0.00035 -0.00010 -0.00054 2.08876 A9 2.14794 0.00003 -0.00040 0.00003 -0.00045 2.14748 A10 2.04253 0.00004 0.00022 0.00011 0.00041 2.04294 A11 2.14277 0.00003 -0.00022 0.00003 -0.00023 2.14254 A12 2.09788 -0.00007 0.00001 -0.00014 -0.00017 2.09770 A13 2.13324 0.00003 -0.00116 -0.00009 -0.00151 2.13173 A14 2.02817 0.00006 0.00235 0.00008 0.00304 2.03121 A15 1.07479 -0.00004 -0.00705 -0.00047 -0.00724 1.06754 A16 2.12177 -0.00008 -0.00120 0.00001 -0.00153 2.12025 A17 1.10850 0.00007 -0.00090 0.00018 -0.00082 1.10768 A18 2.83238 0.00000 0.01876 0.00077 0.01942 2.85180 A19 2.10723 -0.00003 0.00084 -0.00002 0.00101 2.10824 A20 2.12869 -0.00001 -0.00039 -0.00006 -0.00054 2.12815 A21 2.04727 0.00005 -0.00045 0.00008 -0.00047 2.04679 A22 2.10366 0.00002 0.00067 0.00021 0.00107 2.10473 A23 2.13055 -0.00002 -0.00028 -0.00017 -0.00056 2.12999 A24 2.04898 0.00001 -0.00039 -0.00004 -0.00052 2.04846 A25 2.15816 0.00000 0.00003 -0.00003 0.00000 2.15816 A26 2.15316 0.00002 0.00002 -0.00002 0.00000 2.15317 A27 1.97186 -0.00001 -0.00006 0.00005 -0.00001 1.97185 A28 2.13710 -0.00001 0.00005 -0.00013 -0.00009 2.13701 A29 2.16404 0.00000 -0.00004 0.00006 0.00002 2.16406 A30 1.98204 0.00001 -0.00001 0.00008 0.00006 1.98211 A31 2.22922 -0.00022 0.01392 -0.00027 0.01427 2.24349 A32 0.46785 0.00011 -0.01742 -0.00142 -0.01888 0.44896 A33 2.41352 -0.00010 0.00281 0.00037 0.00366 2.41718 A34 0.72343 0.00013 -0.01654 -0.00078 -0.01723 0.70619 D1 -0.00410 -0.00001 -0.01037 0.00254 -0.00780 -0.01191 D2 3.13652 0.00000 -0.01183 0.00312 -0.00866 3.12786 D3 3.13824 -0.00002 -0.00873 0.00232 -0.00631 3.13194 D4 -0.00432 -0.00001 -0.01018 0.00290 -0.00717 -0.01149 D5 2.72362 -0.00001 0.01478 0.00361 0.01819 2.74181 D6 -0.41894 0.00000 0.01333 0.00419 0.01733 -0.40161 D7 0.00199 0.00001 0.00021 0.00003 0.00018 0.00217 D8 -3.13894 -0.00001 0.00079 -0.00002 0.00081 -3.13813 D9 -3.14040 0.00002 -0.00154 0.00027 -0.00141 3.14137 D10 0.00185 0.00000 -0.00096 0.00022 -0.00078 0.00108 D11 -2.56869 0.00010 -0.03248 -0.00055 -0.03319 -2.60187 D12 0.57357 0.00008 -0.03190 -0.00059 -0.03255 0.54101 D13 -2.78619 0.00007 -0.02342 -0.00366 -0.02687 -2.81306 D14 1.32983 -0.00007 -0.01039 -0.00559 -0.01579 1.31404 D15 -0.12598 -0.00002 0.00223 -0.00321 -0.00068 -0.12666 D16 -2.29315 -0.00016 0.01526 -0.00513 0.01040 -2.28275 D17 1.23395 0.00013 -0.03636 -0.00604 -0.04263 1.19132 D18 -0.93322 -0.00001 -0.02333 -0.00796 -0.03155 -0.96477 D19 0.00369 0.00000 0.01521 -0.00377 0.01145 0.01513 D20 -3.13753 -0.00001 0.01627 -0.00392 0.01233 -3.12520 D21 -3.13690 -0.00001 0.01671 -0.00437 0.01234 -3.12456 D22 0.00507 -0.00002 0.01777 -0.00452 0.01322 0.01829 D23 0.00186 -0.00001 0.00166 -0.00073 0.00092 0.00278 D24 -3.13622 -0.00001 0.00177 -0.00067 0.00110 -3.13512 D25 -3.14076 0.00000 0.00012 -0.00012 0.00001 -3.14075 D26 0.00434 0.00000 0.00024 -0.00005 0.00019 0.00453 D27 -0.00141 0.00002 -0.01096 0.00270 -0.00830 -0.00972 D28 3.13937 -0.00002 -0.00970 0.00247 -0.00724 3.13213 D29 -0.34791 -0.00003 0.01137 0.00335 0.01467 -0.33324 D30 3.13981 0.00002 -0.01199 0.00286 -0.00916 3.13065 D31 -0.00259 -0.00001 -0.01073 0.00262 -0.00809 -0.01068 D32 2.79331 -0.00003 0.01034 0.00351 0.01381 2.80712 D33 -0.00157 0.00000 0.00077 -0.00029 0.00049 -0.00108 D34 -3.14122 0.00000 0.00029 -0.00020 0.00010 -3.14112 D35 3.14041 0.00000 0.00186 -0.00045 0.00140 -3.14138 D36 0.00076 0.00000 0.00137 -0.00036 0.00101 0.00177 D37 -0.00079 -0.00002 0.00085 -0.00014 0.00072 -0.00007 D38 3.14031 -0.00002 0.00061 0.00000 0.00059 3.14090 D39 -3.14153 0.00002 -0.00048 0.00010 -0.00041 3.14125 D40 -0.00043 0.00002 -0.00072 0.00024 -0.00054 -0.00097 D41 0.33945 0.00001 -0.02222 -0.00090 -0.02297 0.31648 D42 -2.80264 0.00001 -0.02246 -0.00076 -0.02310 -2.82574 D43 0.19471 0.00001 -0.00269 -0.00471 -0.00764 0.18707 D44 -2.62011 0.00004 -0.02330 -0.00534 -0.02879 -2.64890 D45 1.72159 0.00009 -0.02834 -0.00647 -0.03507 1.68652 D46 0.00056 0.00000 0.00491 -0.00132 0.00363 0.00419 D47 3.14152 0.00002 0.00436 -0.00128 0.00302 -3.13864 D48 -3.14056 0.00000 0.00514 -0.00145 0.00375 -3.13681 D49 0.00040 0.00002 0.00458 -0.00141 0.00315 0.00355 D50 0.24056 0.00001 -0.00962 -0.00076 -0.01079 0.22977 D51 0.83581 0.00001 -0.02524 -0.00326 -0.02854 0.80728 Item Value Threshold Converged? Maximum Force 0.000908 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.119684 0.001800 NO RMS Displacement 0.021462 0.001200 NO Predicted change in Energy=-7.835096D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.329257 0.410506 -0.589942 2 6 0 0.069300 -0.028768 -0.438165 3 6 0 0.944346 0.778152 0.453641 4 6 0 0.330490 1.937511 1.124571 5 6 0 -0.961318 2.271256 0.939615 6 6 0 -1.815726 1.487226 0.055316 7 1 0 -1.950569 -0.194476 -1.259010 8 1 0 0.978907 2.515452 1.782317 9 1 0 -1.411616 3.128204 1.437536 10 1 0 -2.849375 1.808262 -0.055446 11 6 0 2.240495 0.488188 0.656744 12 1 0 2.746360 -0.345828 0.194708 13 6 0 0.498545 -1.120203 -1.093484 14 1 0 -0.147928 -1.701101 -1.742126 15 16 0 -2.278785 -1.490295 -4.521972 16 8 0 -3.317804 -1.181974 -5.414500 17 8 0 -2.049098 -1.496065 -3.133983 18 1 0 1.503508 -1.506132 -1.028548 19 1 0 2.883994 1.066367 1.301661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473756 0.000000 3 C 2.528537 1.487328 0.000000 4 C 2.833030 2.525197 1.473459 0.000000 5 C 2.436660 2.872379 2.469228 1.346983 0.000000 6 C 1.346230 2.468822 2.877403 2.439735 1.458321 7 H 1.095301 2.186576 3.501387 3.928111 3.448536 8 H 3.922503 3.497282 2.187415 1.089536 2.129379 9 H 3.391656 3.959525 3.470065 2.133221 1.088601 10 H 2.133112 3.469844 3.963914 3.394213 2.183865 11 C 3.781982 2.485992 1.343626 2.442851 3.675726 12 H 4.218811 2.769062 2.139540 3.451769 4.599010 13 C 2.436695 1.343475 2.489194 3.781220 4.215055 14 H 2.679916 2.131713 3.487285 4.656860 4.861375 15 S 4.469397 4.932245 6.347531 7.102226 6.761207 16 O 5.455884 6.129132 7.512862 8.111762 7.606089 17 O 3.259652 3.729344 5.196520 5.965498 5.654217 18 H 3.448251 2.141988 2.779838 4.227360 4.921148 19 H 4.664739 3.485515 2.136454 2.703818 4.045894 6 7 8 9 10 6 C 0.000000 7 H 2.138634 0.000000 8 H 3.442347 5.017490 0.000000 9 H 2.183265 4.313007 2.491775 0.000000 10 H 1.088008 2.503473 4.305024 2.457313 0.000000 11 C 4.220512 4.658450 2.639758 4.573537 5.306278 12 H 4.918551 4.919079 3.719048 5.558982 6.001244 13 C 3.670732 2.623457 4.660361 5.301295 4.567493 14 H 4.022161 2.398507 5.609882 5.918560 4.739023 15 S 5.480111 3.526159 8.148780 7.589351 5.581748 16 O 6.268951 4.484705 9.161160 8.316344 6.154705 17 O 4.373341 2.284594 7.030725 6.533684 4.586547 18 H 4.599160 3.701919 4.934502 6.004714 5.556953 19 H 4.880355 5.614246 2.441359 4.766749 5.938321 11 12 13 14 15 11 C 0.000000 12 H 1.079332 0.000000 13 C 2.946966 2.704028 0.000000 14 H 4.031393 3.736977 1.084485 0.000000 15 S 7.152439 6.986340 4.427760 3.508922 0.000000 16 O 8.399055 8.302797 5.765372 4.878928 1.404005 17 O 6.058670 5.949760 3.285635 2.365112 1.406876 18 H 2.713055 2.094598 1.078476 1.809544 5.148786 19 H 1.079027 1.799606 4.025937 5.110388 8.191795 16 17 18 19 16 O 0.000000 17 O 2.628502 0.000000 18 H 6.525849 4.129646 0.000000 19 H 9.414040 7.111708 3.735420 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705140 -0.762403 0.421623 2 6 0 -1.298899 0.573550 0.235512 3 6 0 -2.731142 0.633808 -0.160967 4 6 0 -3.438560 -0.649584 -0.314411 5 6 0 -2.826074 -1.833238 -0.118989 6 6 0 -1.418424 -1.892279 0.257489 7 1 0 0.352929 -0.780297 0.704207 8 1 0 -4.489480 -0.592418 -0.596169 9 1 0 -3.352143 -2.779485 -0.232655 10 1 0 -0.979270 -2.877699 0.398387 11 6 0 -3.377391 1.791677 -0.377837 12 1 0 -2.914598 2.762031 -0.281956 13 6 0 -0.545296 1.669036 0.427647 14 1 0 0.498684 1.613748 0.716016 15 16 0 3.604905 0.252917 -0.185126 16 8 0 4.671100 -0.606742 -0.494068 17 8 0 2.400901 0.219116 0.541876 18 1 0 -0.909097 2.678209 0.316610 19 1 0 -4.415962 1.846854 -0.665284 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0724964 0.3470231 0.3047961 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 309.3016899659 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001266 0.000212 0.000217 Ang= -0.15 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) = -0.152082343934E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141352 -0.000072899 -0.000011140 2 6 0.000014458 0.000132675 0.000122252 3 6 -0.000136933 -0.000053427 -0.000086789 4 6 -0.000069394 -0.000013125 -0.000064592 5 6 0.000004136 0.000031029 0.000038959 6 6 0.000019352 0.000012703 -0.000005106 7 1 -0.000018902 0.000021013 0.000006447 8 1 0.000045940 -0.000057802 0.000000590 9 1 -0.000005037 0.000006984 -0.000006482 10 1 -0.000015632 0.000001179 0.000007474 11 6 0.000000576 0.000014705 0.000027098 12 1 0.000004966 -0.000000539 0.000000139 13 6 0.000006562 -0.000033387 -0.000036360 14 1 -0.000001487 0.000007066 0.000000471 15 16 -0.000065833 0.000006437 -0.000052176 16 8 0.000002029 -0.000009507 -0.000030592 17 8 0.000085864 0.000003055 0.000099348 18 1 -0.000013379 0.000007605 -0.000003204 19 1 0.000001360 -0.000003766 -0.000006335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141352 RMS 0.000048745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140061 RMS 0.000026353 Search for a local minimum. Step number 108 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 104 105 106 107 108 DE= -8.13D-06 DEPred=-7.84D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 1.6687D+00 5.3101D-01 Trust test= 1.04D+00 RLast= 1.77D-01 DXMaxT set to 9.92D-01 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 ITU= 0 0 0 0 -1 1 0 -1 0 0 0 0 0 1 0 0 0 0 0 0 ITU= 0 1 1 0 0 0 0 0 0 0 1 0 1 -1 -1 1 1 1 0 0 ITU= 0 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 0 0 -1 0 1 Eigenvalues --- 0.00003 0.00069 0.00078 0.00321 0.00456 Eigenvalues --- 0.00638 0.00903 0.01038 0.01146 0.01544 Eigenvalues --- 0.01685 0.01818 0.01997 0.02064 0.02189 Eigenvalues --- 0.02301 0.02428 0.02895 0.04149 0.04480 Eigenvalues --- 0.04878 0.07688 0.11444 0.12982 0.15245 Eigenvalues --- 0.15937 0.16020 0.16067 0.16119 0.18951 Eigenvalues --- 0.23054 0.24715 0.25691 0.31817 0.33413 Eigenvalues --- 0.33729 0.34219 0.35760 0.37050 0.37117 Eigenvalues --- 0.37288 0.37393 0.40865 0.43208 0.46640 Eigenvalues --- 0.47729 0.59445 0.67256 0.71942 0.78988 Eigenvalues --- 0.96648 Eigenvalue 1 is 3.00D-05 Eigenvector: R11 D17 D45 D18 D44 1 0.56571 -0.30254 -0.27329 -0.26354 -0.23960 R4 D51 D13 D12 D11 1 0.23289 -0.20884 -0.20196 -0.17655 -0.17650 En-DIIS/RFO-DIIS IScMMF= 0 using points: 108 107 106 105 104 RFO step: Lambda=-1.87960553D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.04614 -0.18311 1.04727 -3.08881 1.17851 Iteration 1 RMS(Cart)= 0.03182576 RMS(Int)= 0.00063259 Iteration 2 RMS(Cart)= 0.00083433 RMS(Int)= 0.00008453 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00008452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78500 -0.00010 -0.00018 0.00007 -0.00009 2.78491 R2 2.54401 0.00002 -0.00002 -0.00008 -0.00021 2.54379 R3 2.06982 0.00000 -0.00006 0.00003 -0.00003 2.06979 R4 8.44594 0.00000 0.05163 0.00034 0.05182 8.49776 R5 2.81064 -0.00014 -0.00028 0.00000 -0.00026 2.81039 R6 2.53880 0.00003 -0.00003 0.00004 0.00001 2.53881 R7 2.78443 -0.00004 -0.00020 0.00009 -0.00011 2.78432 R8 2.53909 0.00001 -0.00003 0.00004 0.00001 2.53910 R9 2.54543 -0.00003 -0.00007 0.00008 -0.00003 2.54540 R10 2.05893 0.00000 0.00008 -0.00005 0.00003 2.05895 R11 15.32901 -0.00002 0.11992 0.00325 0.12330 15.45231 R12 2.75583 -0.00003 -0.00010 0.00001 -0.00024 2.75559 R13 2.05716 0.00000 -0.00014 0.00007 -0.00007 2.05709 R14 2.05604 0.00001 -0.00002 0.00002 0.00000 2.05604 R15 2.03964 0.00000 -0.00004 0.00002 -0.00002 2.03962 R16 2.03907 0.00000 -0.00006 0.00002 -0.00004 2.03902 R17 2.04938 0.00000 0.00031 -0.00013 0.00019 2.04957 R18 2.03802 -0.00002 -0.00029 0.00010 -0.00019 2.03783 R19 2.65318 0.00004 -0.00024 0.00001 -0.00031 2.65288 R20 2.65861 0.00011 0.00010 -0.00012 -0.00002 2.65859 A1 2.13170 0.00001 0.00027 -0.00010 0.00031 2.13200 A2 2.02259 0.00002 0.00028 0.00019 0.00047 2.02307 A3 1.73701 0.00002 0.00649 -0.00009 0.00657 1.74358 A4 2.12889 -0.00002 -0.00054 -0.00009 -0.00078 2.12811 A5 2.32548 -0.00002 0.00630 0.00040 0.00664 2.33212 A6 0.46721 0.00000 -0.02680 -0.00014 -0.02708 0.44013 A7 2.04694 0.00000 -0.00027 0.00014 -0.00016 2.04678 A8 2.08876 -0.00004 0.00004 -0.00005 0.00001 2.08877 A9 2.14748 0.00004 0.00023 -0.00010 0.00015 2.14763 A10 2.04294 0.00002 -0.00004 0.00002 -0.00008 2.04286 A11 2.14254 0.00002 -0.00006 0.00005 0.00002 2.14256 A12 2.09770 -0.00004 0.00010 -0.00007 0.00006 2.09776 A13 2.13173 0.00002 0.00034 -0.00019 0.00026 2.13199 A14 2.03121 0.00000 -0.00039 -0.00007 -0.00047 2.03074 A15 1.06754 -0.00002 -0.00325 0.00019 -0.00328 1.06427 A16 2.12025 -0.00002 0.00005 0.00026 0.00021 2.12046 A17 1.10768 0.00003 -0.00378 -0.00058 -0.00418 1.10350 A18 2.85180 0.00000 0.02512 0.00068 0.02584 2.87764 A19 2.10824 -0.00005 -0.00038 0.00018 -0.00019 2.10805 A20 2.12815 0.00003 0.00044 -0.00023 0.00021 2.12836 A21 2.04679 0.00002 -0.00007 0.00005 -0.00002 2.04677 A22 2.10473 0.00000 -0.00004 0.00000 -0.00010 2.10463 A23 2.12999 0.00000 0.00016 -0.00010 0.00009 2.13008 A24 2.04846 0.00000 -0.00012 0.00010 0.00001 2.04847 A25 2.15816 0.00000 0.00003 -0.00005 -0.00002 2.15815 A26 2.15317 0.00000 0.00007 -0.00002 0.00004 2.15321 A27 1.97185 -0.00001 -0.00010 0.00007 -0.00003 1.97183 A28 2.13701 -0.00001 -0.00046 0.00010 -0.00036 2.13665 A29 2.16406 0.00000 0.00032 -0.00014 0.00019 2.16424 A30 1.98211 0.00000 0.00014 0.00004 0.00018 1.98228 A31 2.24349 0.00004 0.00880 -0.00021 0.00877 2.25227 A32 0.44896 -0.00002 -0.02941 0.00095 -0.02853 0.42043 A33 2.41718 0.00005 -0.00040 0.00063 -0.00018 2.41700 A34 0.70619 -0.00003 -0.01574 -0.00054 -0.01608 0.69011 D1 -0.01191 0.00001 -0.00058 0.00295 0.00235 -0.00955 D2 3.12786 0.00001 -0.00065 0.00332 0.00263 3.13049 D3 3.13194 0.00001 -0.00108 0.00309 0.00202 3.13395 D4 -0.01149 0.00001 -0.00115 0.00346 0.00230 -0.00919 D5 2.74181 0.00001 0.02951 0.00349 0.03310 2.77491 D6 -0.40161 0.00001 0.02944 0.00386 0.03338 -0.36823 D7 0.00217 0.00000 -0.00003 -0.00035 -0.00034 0.00183 D8 -3.13813 0.00000 -0.00021 -0.00017 -0.00038 -3.13851 D9 3.14137 0.00000 0.00051 -0.00050 0.00002 3.14139 D10 0.00108 0.00000 0.00033 -0.00031 -0.00002 0.00105 D11 -2.60187 -0.00002 -0.04132 -0.00091 -0.04212 -2.64399 D12 0.54101 -0.00001 -0.04150 -0.00072 -0.04216 0.49886 D13 -2.81306 0.00001 -0.05323 -0.00340 -0.05649 -2.86955 D14 1.31404 -0.00002 -0.04621 -0.00490 -0.05109 1.26294 D15 -0.12666 0.00002 -0.01948 -0.00297 -0.02247 -0.14914 D16 -2.28275 -0.00001 -0.01246 -0.00447 -0.01707 -2.29982 D17 1.19132 0.00001 -0.07929 -0.00433 -0.08352 1.10779 D18 -0.96477 -0.00002 -0.07226 -0.00582 -0.07813 -1.04290 D19 0.01513 -0.00001 0.00081 -0.00396 -0.00316 0.01198 D20 -3.12520 -0.00001 0.00091 -0.00454 -0.00366 -3.12885 D21 -3.12456 -0.00001 0.00088 -0.00434 -0.00345 -3.12801 D22 0.01829 -0.00001 0.00098 -0.00492 -0.00395 0.01434 D23 0.00278 0.00000 0.00012 -0.00054 -0.00041 0.00237 D24 -3.13512 0.00000 -0.00011 -0.00063 -0.00073 -3.13585 D25 -3.14075 0.00000 0.00005 -0.00015 -0.00011 -3.14086 D26 0.00453 0.00000 -0.00018 -0.00024 -0.00043 0.00410 D27 -0.00972 0.00000 -0.00049 0.00266 0.00218 -0.00753 D28 3.13213 0.00000 -0.00061 0.00271 0.00212 3.13425 D29 -0.33324 0.00000 0.02889 0.00349 0.03222 -0.30102 D30 3.13065 0.00000 -0.00059 0.00323 0.00267 3.13332 D31 -0.01068 0.00000 -0.00071 0.00327 0.00260 -0.00808 D32 2.80712 0.00000 0.02879 0.00405 0.03271 2.83983 D33 -0.00108 0.00000 0.00012 0.00011 0.00024 -0.00084 D34 -3.14112 0.00000 0.00013 -0.00003 0.00012 -3.14100 D35 -3.14138 0.00000 0.00022 -0.00048 -0.00027 3.14154 D36 0.00177 0.00000 0.00024 -0.00062 -0.00039 0.00138 D37 -0.00007 0.00000 -0.00011 -0.00006 -0.00017 -0.00024 D38 3.14090 0.00000 -0.00013 -0.00003 -0.00013 3.14077 D39 3.14125 0.00001 0.00001 -0.00011 -0.00010 3.14115 D40 -0.00097 0.00000 0.00000 -0.00007 -0.00006 -0.00103 D41 0.31648 0.00000 -0.02858 -0.00074 -0.02944 0.28704 D42 -2.82574 0.00000 -0.02860 -0.00071 -0.02940 -2.85514 D43 0.18707 0.00000 -0.03788 -0.00474 -0.04268 0.14439 D44 -2.64890 0.00000 -0.06507 -0.00539 -0.07041 -2.71931 D45 1.68652 -0.00005 -0.07375 -0.00490 -0.07868 1.60783 D46 0.00419 0.00000 0.00039 -0.00119 -0.00082 0.00337 D47 -3.13864 -0.00001 0.00057 -0.00137 -0.00079 -3.13943 D48 -3.13681 0.00000 0.00041 -0.00122 -0.00086 -3.13767 D49 0.00355 -0.00001 0.00058 -0.00140 -0.00082 0.00273 D50 0.22977 0.00000 -0.01785 -0.00085 -0.01887 0.21091 D51 0.80728 -0.00001 -0.05560 0.00026 -0.05523 0.75204 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.168380 0.001800 NO RMS Displacement 0.032358 0.001200 NO Predicted change in Energy=-2.077154D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.317166 0.432155 -0.607469 2 6 0 0.078262 -0.014024 -0.447697 3 6 0 0.946207 0.776564 0.465202 4 6 0 0.329854 1.930121 1.143674 5 6 0 -0.958535 2.271613 0.949370 6 6 0 -1.806527 1.502142 0.046509 7 1 0 -1.934289 -0.161488 -1.290399 8 1 0 0.973897 2.497025 1.815201 9 1 0 -1.410688 3.124175 1.453021 10 1 0 -2.837865 1.828304 -0.070628 11 6 0 2.238157 0.476980 0.680769 12 1 0 2.745426 -0.353664 0.214247 13 6 0 0.510979 -1.096755 -1.115070 14 1 0 -0.130874 -1.665562 -1.779003 15 16 0 -2.310839 -1.526993 -4.531210 16 8 0 -3.382581 -1.271077 -5.401067 17 8 0 -2.039487 -1.479793 -3.151567 18 1 0 1.514012 -1.486695 -1.046080 19 1 0 2.876524 1.043253 1.341127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473710 0.000000 3 C 2.528260 1.487193 0.000000 4 C 2.832504 2.524967 1.473401 0.000000 5 C 2.436384 2.872434 2.469339 1.346966 0.000000 6 C 1.346118 2.468892 2.877380 2.439480 1.458195 7 H 1.095284 2.186837 3.501333 3.927580 3.447991 8 H 3.921988 3.496890 2.187065 1.089550 2.129500 9 H 3.391362 3.959544 3.470161 2.133295 1.088563 10 H 2.133062 3.469892 3.963896 3.394016 2.183758 11 C 3.781783 2.485893 1.343634 2.442851 3.675825 12 H 4.218694 2.768987 2.139528 3.451738 4.599109 13 C 2.436665 1.343479 2.489178 3.781099 4.215126 14 H 2.679589 2.131594 3.487197 4.656528 4.861110 15 S 4.496821 4.967088 6.393658 7.150469 6.804035 16 O 5.490494 6.171993 7.572605 8.177009 7.665161 17 O 3.263393 3.734201 5.204473 5.974144 5.662083 18 H 3.448178 2.142008 2.780056 4.227515 4.921401 19 H 4.664494 3.485398 2.136467 2.703895 4.045988 6 7 8 9 10 6 C 0.000000 7 H 2.138062 0.000000 8 H 3.442212 5.016970 0.000000 9 H 2.183107 4.312319 2.492135 0.000000 10 H 1.088007 2.502711 4.305005 2.457158 0.000000 11 C 4.220511 4.658589 2.639294 4.573629 5.306286 12 H 4.918580 4.919413 3.718574 5.559065 6.001272 13 C 3.670744 2.623890 4.660047 5.301334 4.567448 14 H 4.021773 2.398599 5.609453 5.918233 4.738507 15 S 5.512305 3.536842 8.201168 7.632474 5.606475 16 O 6.312747 4.497369 9.233202 8.377656 6.190029 17 O 4.378801 2.283187 7.040196 6.541723 4.590544 18 H 4.599225 3.702249 4.934438 6.004956 5.556937 19 H 4.880326 5.614290 2.440940 4.766859 5.938316 11 12 13 14 15 11 C 0.000000 12 H 1.079321 0.000000 13 C 2.947002 2.704075 0.000000 14 H 4.031535 3.737275 1.084585 0.000000 15 S 7.202360 7.032914 4.451716 3.513701 0.000000 16 O 8.463871 8.362169 5.793096 4.883499 1.403843 17 O 6.067454 5.957539 3.286171 2.358230 1.406867 18 H 2.713376 2.094890 1.078373 1.809647 5.174673 19 H 1.079005 1.799562 4.025959 5.110513 8.246166 16 17 18 19 16 O 0.000000 17 O 2.628252 0.000000 18 H 6.556602 4.130434 0.000000 19 H 9.486290 7.121603 3.735751 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711237 -0.764152 0.385147 2 6 0 -1.308564 0.572391 0.215809 3 6 0 -2.749730 0.633838 -0.146141 4 6 0 -3.459952 -0.649165 -0.288960 5 6 0 -2.843309 -1.833485 -0.111600 6 6 0 -1.427812 -1.893556 0.233496 7 1 0 0.352786 -0.783567 0.644236 8 1 0 -4.516807 -0.590791 -0.547361 9 1 0 -3.371532 -2.779420 -0.217228 10 1 0 -0.985642 -2.879360 0.361706 11 6 0 -3.401588 1.792426 -0.341356 12 1 0 -2.937110 2.762539 -0.251500 13 6 0 -0.549937 1.667160 0.391594 14 1 0 0.500667 1.610446 0.654919 15 16 0 3.632501 0.253189 -0.179082 16 8 0 4.715671 -0.603186 -0.432342 17 8 0 2.398393 0.219589 0.495546 18 1 0 -0.915394 2.676678 0.290584 19 1 0 -4.446732 1.848495 -0.603617 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1041530 0.3430310 0.3010611 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 309.0426164221 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000243 0.000192 -0.000176 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.152130021825E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086746 -0.000179279 -0.000122438 2 6 -0.000019614 0.000090846 0.000074475 3 6 -0.000098048 -0.000068852 -0.000064831 4 6 0.000008996 0.000047516 -0.000003340 5 6 0.000044382 0.000067996 0.000078331 6 6 -0.000067609 0.000110691 0.000049903 7 1 0.000028516 -0.000050272 -0.000026301 8 1 0.000014086 -0.000034387 0.000011964 9 1 0.000007186 0.000022131 0.000009693 10 1 -0.000012950 -0.000003721 0.000004774 11 6 0.000011601 0.000020938 0.000023097 12 1 0.000002618 -0.000004064 -0.000000179 13 6 -0.000066017 -0.000030497 -0.000062277 14 1 0.000021451 0.000012257 0.000019177 15 16 0.000030515 -0.000019962 0.000057391 16 8 -0.000112045 0.000019883 -0.000145671 17 8 0.000097033 -0.000000745 0.000097840 18 1 0.000021527 -0.000001132 0.000002216 19 1 0.000001626 0.000000652 -0.000003823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179279 RMS 0.000058898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188441 RMS 0.000034758 Search for a local minimum. Step number 109 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 105 106 107 108 109 DE= -4.77D-06 DEPred=-2.08D-06 R= 2.30D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 1.6687D+00 7.7253D-01 Trust test= 2.30D+00 RLast= 2.58D-01 DXMaxT set to 9.92D-01 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 ITU= 1 0 0 0 0 -1 1 0 -1 0 0 0 0 0 1 0 0 0 0 0 ITU= 0 0 1 1 0 0 0 0 0 0 0 1 0 1 -1 -1 1 1 1 0 ITU= 0 0 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 0 0 -1 0 Eigenvalues --- 0.00002 0.00054 0.00075 0.00319 0.00396 Eigenvalues --- 0.00633 0.00851 0.01025 0.01132 0.01535 Eigenvalues --- 0.01679 0.01807 0.01978 0.02022 0.02191 Eigenvalues --- 0.02283 0.02406 0.02882 0.04139 0.04475 Eigenvalues --- 0.04575 0.06635 0.10609 0.12690 0.15233 Eigenvalues --- 0.15935 0.16008 0.16074 0.16168 0.18981 Eigenvalues --- 0.23025 0.24453 0.25674 0.31767 0.33404 Eigenvalues --- 0.33726 0.34213 0.34908 0.36985 0.37129 Eigenvalues --- 0.37282 0.37642 0.38743 0.43146 0.46492 Eigenvalues --- 0.47341 0.58436 0.65345 0.71363 0.78360 Eigenvalues --- 0.96914 Eigenvalue 1 is 1.55D-05 Eigenvector: R11 D17 D45 D18 D44 1 -0.54667 0.30861 0.28372 0.27536 0.24247 R4 D51 D13 D11 D12 1 -0.22718 0.21672 0.19848 0.17850 0.17849 En-DIIS/RFO-DIIS IScMMF= 0 using points: 109 108 107 106 105 RFO step: Lambda=-2.18360776D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85981 1.16653 -0.20548 0.12064 -0.94150 Iteration 1 RMS(Cart)= 0.03642330 RMS(Int)= 0.00145461 Iteration 2 RMS(Cart)= 0.00112240 RMS(Int)= 0.00116153 Iteration 3 RMS(Cart)= 0.00000326 RMS(Int)= 0.00116153 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00116153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78491 -0.00010 0.00008 -0.00014 0.00103 2.78594 R2 2.54379 0.00019 -0.00002 0.00027 0.00071 2.54450 R3 2.06979 0.00003 -0.00012 0.00014 0.00002 2.06981 R4 8.49776 -0.00007 0.06868 0.00036 0.07145 8.56921 R5 2.81039 -0.00006 0.00011 -0.00018 0.00182 2.81220 R6 2.53881 0.00003 -0.00005 0.00005 0.00000 2.53881 R7 2.78432 0.00001 -0.00005 -0.00002 0.00055 2.78488 R8 2.53910 0.00001 -0.00003 0.00003 -0.00001 2.53909 R9 2.54540 -0.00002 -0.00003 0.00002 0.00045 2.54585 R10 2.05895 0.00000 0.00011 -0.00008 0.00003 2.05898 R11 15.45231 0.00005 0.16740 0.00496 0.16971 15.62202 R12 2.75559 0.00006 0.00007 0.00016 0.00112 2.75671 R13 2.05709 0.00002 -0.00014 0.00008 -0.00006 2.05703 R14 2.05604 0.00001 -0.00004 -0.00001 -0.00005 2.05599 R15 2.03962 0.00000 -0.00005 0.00001 -0.00003 2.03959 R16 2.03902 0.00000 -0.00003 0.00000 -0.00004 2.03899 R17 2.04957 -0.00003 0.00040 -0.00025 0.00015 2.04971 R18 2.03783 0.00002 -0.00024 0.00014 -0.00010 2.03773 R19 2.65288 0.00015 -0.00008 0.00006 0.00219 2.65507 R20 2.65859 0.00011 0.00001 -0.00005 -0.00004 2.65856 A1 2.13200 -0.00001 0.00002 -0.00024 -0.00225 2.12975 A2 2.02307 -0.00001 -0.00028 0.00005 -0.00182 2.02125 A3 1.74358 0.00000 0.00714 0.00045 0.00920 1.75278 A4 2.12811 0.00003 0.00025 0.00019 0.00407 2.13218 A5 2.33212 0.00001 0.01190 0.00049 0.00888 2.34100 A6 0.44013 -0.00002 -0.03465 -0.00162 -0.03554 0.40459 A7 2.04678 0.00001 -0.00010 0.00019 0.00104 2.04782 A8 2.08877 -0.00005 -0.00006 -0.00011 -0.00065 2.08812 A9 2.14763 0.00003 0.00016 -0.00008 -0.00039 2.14724 A10 2.04286 0.00003 -0.00007 0.00015 0.00055 2.04341 A11 2.14256 0.00002 -0.00013 0.00008 -0.00029 2.14228 A12 2.09776 -0.00005 0.00020 -0.00023 -0.00027 2.09750 A13 2.13199 0.00002 0.00018 -0.00018 -0.00164 2.13035 A14 2.03074 0.00002 0.00023 -0.00010 0.00346 2.03421 A15 1.06427 -0.00003 -0.00777 -0.00007 -0.00643 1.05783 A16 2.12046 -0.00005 -0.00040 0.00028 -0.00183 2.11863 A17 1.10350 0.00006 -0.00299 -0.00035 -0.00384 1.09966 A18 2.87764 0.00000 0.03177 0.00105 0.03217 2.90981 A19 2.10805 -0.00004 -0.00017 0.00006 0.00100 2.10905 A20 2.12836 0.00001 0.00031 -0.00021 -0.00046 2.12791 A21 2.04677 0.00004 -0.00014 0.00015 -0.00055 2.04623 A22 2.10463 -0.00002 0.00006 0.00005 0.00122 2.10585 A23 2.13008 0.00001 0.00008 -0.00010 -0.00058 2.12951 A24 2.04847 0.00001 -0.00014 0.00005 -0.00065 2.04782 A25 2.15815 0.00000 0.00006 -0.00005 0.00001 2.15816 A26 2.15321 0.00000 0.00009 -0.00006 0.00003 2.15324 A27 1.97183 0.00000 -0.00015 0.00011 -0.00003 1.97179 A28 2.13665 0.00001 -0.00047 0.00018 -0.00029 2.13636 A29 2.16424 -0.00001 0.00036 -0.00023 0.00014 2.16438 A30 1.98228 0.00000 0.00011 0.00004 0.00015 1.98244 A31 2.25227 -0.00001 0.01343 0.00059 0.01762 2.26989 A32 0.42043 0.00000 -0.03369 -0.00148 -0.03490 0.38554 A33 2.41700 0.00002 -0.00004 0.00062 0.00393 2.42093 A34 0.69011 0.00000 -0.02257 -0.00080 -0.02257 0.66754 D1 -0.00955 0.00000 -0.00592 0.00170 -0.00401 -0.01356 D2 3.13049 0.00001 -0.00658 0.00192 -0.00438 3.12611 D3 3.13395 0.00000 -0.00533 0.00156 -0.00307 3.13088 D4 -0.00919 0.00000 -0.00599 0.00178 -0.00345 -0.01264 D5 2.77491 0.00001 0.03396 0.00341 0.03609 2.81100 D6 -0.36823 0.00001 0.03330 0.00363 0.03571 -0.33252 D7 0.00183 0.00000 0.00031 0.00006 -0.00005 0.00178 D8 -3.13851 0.00000 0.00033 -0.00001 0.00042 -3.13809 D9 3.14139 0.00001 -0.00031 0.00020 -0.00105 3.14034 D10 0.00105 0.00001 -0.00029 0.00013 -0.00058 0.00048 D11 -2.64399 0.00000 -0.05179 -0.00221 -0.05448 -2.69847 D12 0.49886 0.00000 -0.05177 -0.00229 -0.05401 0.44485 D13 -2.86955 0.00002 -0.05915 -0.00159 -0.05934 -2.92890 D14 1.26294 -0.00003 -0.04692 -0.00263 -0.04843 1.21451 D15 -0.14914 0.00002 -0.01729 0.00019 -0.01527 -0.16440 D16 -2.29982 -0.00004 -0.00505 -0.00085 -0.00436 -2.30418 D17 1.10779 0.00004 -0.08822 -0.00324 -0.09251 1.01528 D18 -1.04290 -0.00001 -0.07598 -0.00428 -0.08160 -1.12450 D19 0.01198 -0.00001 0.00852 -0.00263 0.00602 0.01799 D20 -3.12885 0.00000 0.00925 -0.00279 0.00639 -3.12246 D21 -3.12801 -0.00001 0.00921 -0.00286 0.00641 -3.12161 D22 0.01434 -0.00001 0.00994 -0.00302 0.00678 0.02113 D23 0.00237 0.00000 0.00083 -0.00052 0.00028 0.00265 D24 -3.13585 0.00000 0.00077 -0.00051 0.00022 -3.13563 D25 -3.14086 0.00000 0.00013 -0.00028 -0.00012 -3.14098 D26 0.00410 0.00000 0.00006 -0.00027 -0.00018 0.00392 D27 -0.00753 0.00001 -0.00615 0.00201 -0.00437 -0.01191 D28 3.13425 0.00000 -0.00550 0.00176 -0.00376 3.13049 D29 -0.30102 -0.00001 0.03104 0.00301 0.03335 -0.26767 D30 3.13332 0.00000 -0.00686 0.00216 -0.00474 3.12858 D31 -0.00808 0.00000 -0.00621 0.00192 -0.00413 -0.01221 D32 2.83983 -0.00001 0.03033 0.00317 0.03298 2.87281 D33 -0.00084 0.00000 0.00054 -0.00028 0.00035 -0.00049 D34 -3.14100 -0.00001 0.00027 -0.00026 0.00011 -3.14090 D35 3.14154 0.00000 0.00129 -0.00045 0.00074 -3.14090 D36 0.00138 0.00000 0.00102 -0.00043 0.00050 0.00187 D37 -0.00024 0.00000 0.00056 -0.00026 0.00035 0.00010 D38 3.14077 0.00000 0.00042 -0.00008 0.00022 3.14099 D39 3.14115 0.00001 -0.00012 -0.00001 -0.00029 3.14085 D40 -0.00103 0.00001 -0.00026 0.00018 -0.00041 -0.00144 D41 0.28704 0.00000 -0.03676 -0.00121 -0.03696 0.25008 D42 -2.85514 0.00000 -0.03690 -0.00102 -0.03708 -2.89222 D43 0.14439 0.00000 -0.03396 -0.00207 -0.03773 0.10665 D44 -2.71931 0.00000 -0.06842 -0.00294 -0.07262 -2.79193 D45 1.60783 -0.00003 -0.07915 -0.00374 -0.08406 1.52377 D46 0.00337 -0.00001 0.00257 -0.00084 0.00202 0.00538 D47 -3.13943 0.00000 0.00255 -0.00077 0.00157 -3.13786 D48 -3.13767 -0.00001 0.00270 -0.00102 0.00213 -3.13554 D49 0.00273 0.00000 0.00268 -0.00094 0.00169 0.00441 D50 0.21091 0.00000 -0.01953 -0.00100 -0.02292 0.18799 D51 0.75204 -0.00001 -0.05965 -0.00297 -0.06329 0.68876 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.202373 0.001800 NO RMS Displacement 0.037056 0.001200 NO Predicted change in Energy=-3.632716D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.302883 0.459349 -0.629770 2 6 0 0.088179 0.002892 -0.456488 3 6 0 0.949443 0.775958 0.479030 4 6 0 0.329862 1.919975 1.171215 5 6 0 -0.954541 2.270314 0.964995 6 6 0 -1.794112 1.521419 0.036370 7 1 0 -1.911305 -0.121103 -1.331603 8 1 0 0.965106 2.473351 1.862152 9 1 0 -1.410058 3.115472 1.477945 10 1 0 -2.821673 1.856137 -0.089275 11 6 0 2.238423 0.469091 0.701983 12 1 0 2.748137 -0.354600 0.225939 13 6 0 0.523195 -1.073816 -1.132059 14 1 0 -0.113346 -1.629618 -1.812052 15 16 0 -2.351555 -1.572472 -4.545745 16 8 0 -3.450565 -1.378168 -5.399241 17 8 0 -2.042254 -1.458792 -3.178035 18 1 0 1.522656 -1.471134 -1.054691 19 1 0 2.871760 1.022028 1.378262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474257 0.000000 3 C 2.530347 1.488154 0.000000 4 C 2.835989 2.526467 1.473694 0.000000 5 C 2.438075 2.872121 2.468688 1.347203 0.000000 6 C 1.346492 2.468167 2.877282 2.440899 1.458789 7 H 1.095295 2.186124 3.502427 3.931021 3.450888 8 H 3.925513 3.499751 2.189615 1.089566 2.128652 9 H 3.392482 3.959153 3.469640 2.133218 1.088533 10 H 2.133044 3.469381 3.963720 3.394862 2.183852 11 C 3.783452 2.486552 1.343630 2.442918 3.675405 12 H 4.219658 2.769275 2.139513 3.451853 4.598500 13 C 2.436688 1.343478 2.489771 3.782225 4.214800 14 H 2.678912 2.131492 3.487890 4.657889 4.860974 15 S 4.534630 5.015586 6.454462 7.216011 6.861990 16 O 5.544083 6.233847 7.652085 8.266817 7.748874 17 O 3.274078 3.752610 5.226709 5.996581 5.679265 18 H 3.448332 2.142038 2.780341 4.228125 4.920780 19 H 4.666524 3.486154 2.136462 2.703779 4.045935 6 7 8 9 10 6 C 0.000000 7 H 2.140785 0.000000 8 H 3.442809 5.020458 0.000000 9 H 2.183263 4.315115 2.490248 0.000000 10 H 1.087983 2.506317 4.304499 2.456575 0.000000 11 C 4.220399 4.658759 2.642799 4.573495 5.306087 12 H 4.918069 4.918420 3.722056 5.558732 6.000792 13 C 3.670201 2.621883 4.662936 5.300916 4.567293 14 H 4.021277 2.395643 5.612236 5.917890 4.738511 15 S 5.556859 3.554013 8.272247 7.690779 5.642384 16 O 6.379444 4.527164 9.330604 8.464759 6.249158 17 O 4.390402 2.283829 7.064662 6.557569 4.597465 18 H 4.598558 3.700184 4.937388 6.004333 5.556614 19 H 4.880617 5.614965 2.444549 4.767222 5.938399 11 12 13 14 15 11 C 0.000000 12 H 1.079302 0.000000 13 C 2.947248 2.704033 0.000000 14 H 4.031844 3.737267 1.084662 0.000000 15 S 7.264607 7.089361 4.490668 3.533542 0.000000 16 O 8.544113 8.432926 5.838856 4.905933 1.405003 17 O 6.090605 5.979475 3.303900 2.369763 1.406848 18 H 2.713429 2.094866 1.078319 1.809756 5.216056 19 H 1.078985 1.799510 4.026168 5.110792 8.313141 16 17 18 19 16 O 0.000000 17 O 2.631273 0.000000 18 H 6.604293 4.149377 0.000000 19 H 9.574303 7.145757 3.735666 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720345 -0.766514 0.339953 2 6 0 -1.323302 0.570950 0.194810 3 6 0 -2.774144 0.634766 -0.130133 4 6 0 -3.490381 -0.646981 -0.256241 5 6 0 -2.868585 -1.831939 -0.100669 6 6 0 -1.443089 -1.894295 0.202877 7 1 0 0.350631 -0.784498 0.568771 8 1 0 -4.554409 -0.589996 -0.483727 9 1 0 -3.399996 -2.777368 -0.193778 10 1 0 -0.998548 -2.881168 0.313202 11 6 0 -3.428804 1.794619 -0.307624 12 1 0 -2.960445 2.763844 -0.229292 13 6 0 -0.560910 1.664877 0.359179 14 1 0 0.496109 1.606576 0.595410 15 16 0 3.668854 0.252294 -0.169784 16 8 0 4.775482 -0.590308 -0.368353 17 8 0 2.403474 0.208486 0.443497 18 1 0 -0.929054 2.674878 0.274693 19 1 0 -4.480245 1.852714 -0.542793 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1392046 0.3373552 0.2961229 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 308.5703899664 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000799 0.000232 -0.000105 Ang= -0.10 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) = -0.152087746272E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000695694 0.000224826 0.000482135 2 6 0.000136806 0.000407597 0.000354611 3 6 -0.000362093 -0.000112516 -0.000189462 4 6 -0.000563915 -0.000113073 -0.000374399 5 6 0.000007827 -0.000255530 -0.000201032 6 6 0.000120856 -0.000201038 -0.000084140 7 1 -0.000153239 0.000219079 0.000084931 8 1 0.000192710 -0.000281147 -0.000108774 9 1 -0.000020234 0.000026434 -0.000008750 10 1 -0.000011339 0.000012984 0.000002552 11 6 -0.000079755 0.000015048 -0.000007620 12 1 0.000006542 -0.000008963 -0.000005760 13 6 -0.000138675 0.000002066 -0.000065635 14 1 0.000068593 0.000041407 0.000047602 15 16 -0.000807396 0.000115649 -0.000673032 16 8 0.000925980 -0.000140514 0.000842326 17 8 -0.000049846 0.000047548 -0.000095115 18 1 0.000035930 -0.000010413 0.000001686 19 1 -0.000004447 0.000010555 -0.000002124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000925980 RMS 0.000292106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000832196 RMS 0.000148170 Search for a local minimum. Step number 110 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 108 109 110 DE= 4.23D-06 DEPred=-3.63D-06 R=-1.16D+00 Trust test=-1.16D+00 RLast= 3.03D-01 DXMaxT set to 4.96D-01 ITU= -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 ITU= 1 1 0 0 0 0 -1 1 0 -1 0 0 0 0 0 1 0 0 0 0 ITU= 0 0 0 1 1 0 0 0 0 0 0 0 1 0 1 -1 -1 1 1 1 ITU= 0 0 0 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 0 0 -1 Eigenvalues --- 0.00004 0.00074 0.00086 0.00329 0.00485 Eigenvalues --- 0.00632 0.00870 0.01046 0.01140 0.01526 Eigenvalues --- 0.01674 0.01788 0.01942 0.02027 0.02194 Eigenvalues --- 0.02266 0.02392 0.02856 0.04126 0.04477 Eigenvalues --- 0.04616 0.07626 0.11117 0.12760 0.15214 Eigenvalues --- 0.15939 0.16012 0.16073 0.16159 0.19073 Eigenvalues --- 0.22949 0.24558 0.25684 0.31770 0.33414 Eigenvalues --- 0.33712 0.34227 0.35431 0.37018 0.37120 Eigenvalues --- 0.37264 0.37635 0.40152 0.43205 0.46599 Eigenvalues --- 0.47716 0.59008 0.66882 0.71984 0.78962 Eigenvalues --- 0.96782 Eigenvalue 1 is 4.41D-05 Eigenvector: R11 D17 D18 D45 D44 1 0.42828 -0.33215 -0.32440 -0.32046 -0.28680 D51 D13 D14 R4 D43 1 -0.22269 -0.22145 -0.21369 0.19674 -0.18566 En-DIIS/RFO-DIIS IScMMF= 0 using points: 110 109 108 107 106 RFO step: Lambda=-4.51613465D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.24579 0.66533 -0.09243 0.25795 -0.07665 Iteration 1 RMS(Cart)= 0.03424986 RMS(Int)= 0.00091965 Iteration 2 RMS(Cart)= 0.00078239 RMS(Int)= 0.00017535 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00017534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78594 -0.00027 -0.00105 -0.00012 -0.00133 2.78461 R2 2.54450 -0.00041 -0.00066 0.00020 -0.00054 2.54396 R3 2.06981 -0.00009 -0.00003 0.00003 0.00001 2.06981 R4 8.56921 0.00040 -0.06872 -0.00030 -0.06938 8.49983 R5 2.81220 -0.00056 -0.00183 -0.00016 -0.00227 2.80993 R6 2.53881 -0.00003 0.00000 0.00003 0.00003 2.53884 R7 2.78488 -0.00026 -0.00055 -0.00004 -0.00068 2.78420 R8 2.53909 -0.00008 0.00000 0.00000 0.00000 2.53910 R9 2.54585 -0.00019 -0.00046 0.00002 -0.00051 2.54533 R10 2.05898 -0.00010 -0.00002 -0.00002 -0.00004 2.05894 R11 15.62202 -0.00052 -0.16585 -0.00067 -0.16612 15.45590 R12 2.75671 -0.00035 -0.00109 0.00014 -0.00109 2.75562 R13 2.05703 0.00002 0.00004 0.00003 0.00007 2.05710 R14 2.05599 0.00001 0.00005 0.00001 0.00006 2.05604 R15 2.03959 0.00001 0.00003 0.00001 0.00004 2.03963 R16 2.03899 0.00000 0.00003 -0.00001 0.00003 2.03901 R17 2.04971 -0.00009 -0.00012 -0.00008 -0.00020 2.04952 R18 2.03773 0.00004 0.00008 0.00006 0.00014 2.03786 R19 2.65507 -0.00083 -0.00218 0.00000 -0.00250 2.65257 R20 2.65856 -0.00010 0.00004 0.00000 0.00003 2.65859 A1 2.12975 0.00007 0.00227 -0.00010 0.00248 2.13224 A2 2.02125 0.00014 0.00174 0.00003 0.00204 2.02329 A3 1.75278 0.00013 -0.00868 -0.00004 -0.00893 1.74385 A4 2.13218 -0.00022 -0.00400 0.00006 -0.00452 2.12766 A5 2.34100 -0.00019 -0.00921 0.00003 -0.00867 2.33233 A6 0.40459 0.00001 0.03401 0.00001 0.03394 0.43852 A7 2.04782 -0.00001 -0.00106 0.00007 -0.00114 2.04668 A8 2.08812 -0.00002 0.00064 -0.00007 0.00065 2.08877 A9 2.14724 0.00003 0.00042 0.00000 0.00049 2.14774 A10 2.04341 0.00001 -0.00053 0.00011 -0.00050 2.04291 A11 2.14228 0.00000 0.00028 0.00003 0.00035 2.14263 A12 2.09750 -0.00001 0.00025 -0.00014 0.00015 2.09765 A13 2.13035 -0.00001 0.00167 -0.00003 0.00189 2.13223 A14 2.03421 -0.00004 -0.00343 -0.00013 -0.00404 2.03016 A15 1.05783 0.00001 0.00686 0.00014 0.00677 1.06461 A16 2.11863 0.00005 0.00176 0.00016 0.00216 2.12079 A17 1.09966 -0.00002 0.00338 -0.00006 0.00342 1.10308 A18 2.90981 -0.00002 -0.03056 -0.00018 -0.03065 2.87916 A19 2.10905 -0.00003 -0.00105 -0.00007 -0.00128 2.10777 A20 2.12791 0.00003 0.00049 -0.00001 0.00056 2.12847 A21 2.04623 0.00000 0.00056 0.00008 0.00072 2.04695 A22 2.10585 -0.00003 -0.00122 0.00004 -0.00135 2.10451 A23 2.12951 0.00003 0.00058 -0.00004 0.00063 2.13014 A24 2.04782 0.00001 0.00064 -0.00001 0.00072 2.04854 A25 2.15816 0.00001 -0.00001 -0.00001 -0.00001 2.15814 A26 2.15324 -0.00001 -0.00002 -0.00001 -0.00003 2.15320 A27 1.97179 0.00001 0.00003 0.00002 0.00005 1.97184 A28 2.13636 0.00002 0.00025 0.00007 0.00032 2.13668 A29 2.16438 -0.00001 -0.00011 -0.00008 -0.00019 2.16419 A30 1.98244 -0.00001 -0.00014 0.00001 -0.00013 1.98231 A31 2.26989 0.00028 -0.01761 -0.00039 -0.01853 2.25136 A32 0.38554 -0.00013 0.03264 -0.00037 0.03221 0.41774 A33 2.42093 0.00020 -0.00402 0.00027 -0.00429 2.41664 A34 0.66754 -0.00016 0.02238 0.00025 0.02256 0.69010 D1 -0.01356 0.00002 0.00490 0.00136 0.00622 -0.00734 D2 3.12611 0.00002 0.00542 0.00149 0.00687 3.13297 D3 3.13088 0.00003 0.00382 0.00106 0.00476 3.13565 D4 -0.01264 0.00003 0.00434 0.00119 0.00541 -0.00722 D5 2.81100 0.00001 -0.03355 0.00111 -0.03226 2.77874 D6 -0.33252 0.00001 -0.03303 0.00124 -0.03161 -0.36413 D7 0.00178 -0.00001 0.00003 -0.00001 0.00009 0.00187 D8 -3.13809 0.00001 -0.00050 -0.00006 -0.00058 -3.13866 D9 3.14034 -0.00002 0.00118 0.00031 0.00164 -3.14120 D10 0.00048 0.00000 0.00065 0.00026 0.00097 0.00145 D11 -2.69847 -0.00009 0.05180 0.00037 0.05226 -2.64621 D12 0.44485 -0.00007 0.05127 0.00032 0.05159 0.49644 D13 -2.92890 -0.00003 0.05448 -0.00036 0.05395 -2.87495 D14 1.21451 0.00003 0.04304 -0.00225 0.04062 1.25514 D15 -0.16440 0.00005 0.01278 -0.00069 0.01179 -0.15261 D16 -2.30418 0.00010 0.00134 -0.00259 -0.00153 -2.30571 D17 1.01528 -0.00007 0.08483 -0.00056 0.08448 1.09976 D18 -1.12450 -0.00002 0.07339 -0.00245 0.07115 -1.05335 D19 0.01799 -0.00001 -0.00733 -0.00206 -0.00941 0.00858 D20 -3.12246 0.00000 -0.00779 -0.00220 -0.00998 -3.13244 D21 -3.12161 -0.00001 -0.00788 -0.00220 -0.01008 -3.13169 D22 0.02113 0.00000 -0.00833 -0.00234 -0.01065 0.01047 D23 0.00265 0.00001 -0.00045 -0.00029 -0.00073 0.00192 D24 -3.13563 0.00000 -0.00043 -0.00032 -0.00074 -3.13637 D25 -3.14098 0.00001 0.00010 -0.00015 -0.00005 -3.14103 D26 0.00392 0.00000 0.00012 -0.00018 -0.00006 0.00387 D27 -0.01191 -0.00001 0.00535 0.00156 0.00695 -0.00496 D28 3.13049 0.00002 0.00458 0.00129 0.00588 3.13638 D29 -0.26767 0.00002 -0.03055 0.00110 -0.02936 -0.29703 D30 3.12858 -0.00002 0.00579 0.00170 0.00750 3.13608 D31 -0.01221 0.00002 0.00502 0.00143 0.00644 -0.00577 D32 2.87281 0.00001 -0.03011 0.00124 -0.02880 2.84401 D33 -0.00049 0.00000 -0.00043 -0.00014 -0.00059 -0.00107 D34 -3.14090 -0.00001 -0.00013 -0.00009 -0.00023 -3.14113 D35 -3.14090 0.00001 -0.00090 -0.00029 -0.00118 3.14110 D36 0.00187 0.00000 -0.00060 -0.00023 -0.00082 0.00105 D37 0.00010 0.00002 -0.00045 -0.00023 -0.00068 -0.00058 D38 3.14099 0.00002 -0.00031 -0.00017 -0.00046 3.14053 D39 3.14085 -0.00002 0.00036 0.00006 0.00043 3.14129 D40 -0.00144 -0.00002 0.00049 0.00012 0.00065 -0.00079 D41 0.25008 0.00000 0.03527 0.00025 0.03536 0.28543 D42 -2.89222 -0.00001 0.03540 0.00031 0.03558 -2.85664 D43 0.10665 -0.00001 0.03254 -0.00153 0.03125 0.13791 D44 -2.79193 -0.00003 0.06570 -0.00108 0.06482 -2.72711 D45 1.52377 -0.00015 0.07621 -0.00130 0.07511 1.59888 D46 0.00538 -0.00001 -0.00242 -0.00060 -0.00308 0.00231 D47 -3.13786 -0.00003 -0.00192 -0.00056 -0.00244 -3.14029 D48 -3.13554 -0.00001 -0.00255 -0.00066 -0.00329 -3.13883 D49 0.00441 -0.00003 -0.00205 -0.00061 -0.00265 0.00176 D50 0.18799 0.00000 0.02102 -0.00011 0.02122 0.20921 D51 0.68876 -0.00004 0.05777 -0.00110 0.05679 0.74555 Item Value Threshold Converged? Maximum Force 0.000832 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.189196 0.001800 NO RMS Displacement 0.034370 0.001200 NO Predicted change in Energy=-6.587391D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.316231 0.433257 -0.608541 2 6 0 0.079187 -0.012572 -0.449169 3 6 0 0.945958 0.776052 0.466149 4 6 0 0.329785 1.930093 1.143818 5 6 0 -0.958343 2.272191 0.949092 6 6 0 -1.806126 1.502803 0.045940 7 1 0 -1.933322 -0.159772 -1.292057 8 1 0 0.974131 2.496434 1.815517 9 1 0 -1.410312 3.125057 1.452414 10 1 0 -2.837563 1.828683 -0.071151 11 6 0 2.236880 0.474350 0.684883 12 1 0 2.743984 -0.356998 0.219433 13 6 0 0.512927 -1.093170 -1.119364 14 1 0 -0.128264 -1.660678 -1.785005 15 16 0 -2.313409 -1.530034 -4.530576 16 8 0 -3.389393 -1.278050 -5.396070 17 8 0 -2.036168 -1.478300 -3.152268 18 1 0 1.516288 -1.482452 -1.051161 19 1 0 2.874460 1.039389 1.347049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473552 0.000000 3 C 2.527838 1.486952 0.000000 4 C 2.832075 2.524749 1.473335 0.000000 5 C 2.436388 2.872586 2.469419 1.346931 0.000000 6 C 1.346206 2.468988 2.877274 2.439268 1.458210 7 H 1.095298 2.186852 3.501044 3.927171 3.447866 8 H 3.921545 3.496404 2.186618 1.089543 2.129656 9 H 3.391486 3.959716 3.470238 2.133333 1.088572 10 H 2.133179 3.469950 3.963805 3.393895 2.183818 11 C 3.781432 2.485720 1.343632 2.442707 3.675798 12 H 4.218458 2.768898 2.139525 3.451613 4.599159 13 C 2.436542 1.343497 2.489048 3.780960 4.215306 14 H 2.679533 2.131606 3.487019 4.656334 4.861253 15 S 4.497914 4.968409 6.395996 7.152461 6.805872 16 O 5.490629 6.172869 7.574973 8.178912 7.666505 17 O 3.262347 3.732269 5.202703 5.972540 5.661188 18 H 3.448045 2.142008 2.779991 4.227433 4.921602 19 H 4.664077 3.485193 2.136457 2.703706 4.045806 6 7 8 9 10 6 C 0.000000 7 H 2.137889 0.000000 8 H 3.442170 5.016545 0.000000 9 H 2.183242 4.312280 2.492505 0.000000 10 H 1.088012 2.502442 4.305162 2.457413 0.000000 11 C 4.220410 4.658432 2.638501 4.573550 5.306201 12 H 4.918583 4.919419 3.717786 5.559058 6.001275 13 C 3.670833 2.623964 4.659559 5.301541 4.567468 14 H 4.021840 2.398740 5.608976 5.918428 4.738485 15 S 5.513614 3.536961 8.203247 7.634241 5.607334 16 O 6.313109 4.495955 9.235478 8.378893 6.189594 17 O 4.378177 2.282429 7.038416 6.541077 4.590388 18 H 4.599328 3.702340 4.933894 6.005166 5.556983 19 H 4.880114 5.614057 2.440018 4.766590 5.938137 11 12 13 14 15 11 C 0.000000 12 H 1.079324 0.000000 13 C 2.946938 2.704060 0.000000 14 H 4.031451 3.737266 1.084559 0.000000 15 S 7.205810 7.036747 4.451448 3.511423 0.000000 16 O 8.467812 8.366631 5.792451 4.880693 1.403680 17 O 6.065931 5.956134 3.283125 2.354309 1.406866 18 H 2.713334 2.094825 1.078390 1.809652 5.174473 19 H 1.079000 1.799567 4.025896 5.110428 8.249993 16 17 18 19 16 O 0.000000 17 O 2.627920 0.000000 18 H 6.556349 4.127301 0.000000 19 H 9.490839 7.120174 3.735737 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711260 -0.763951 0.382840 2 6 0 -1.308651 0.572382 0.213445 3 6 0 -2.750612 0.633568 -0.144373 4 6 0 -3.460425 -0.649526 -0.287721 5 6 0 -2.843583 -1.833881 -0.111562 6 6 0 -1.427776 -1.893658 0.232377 7 1 0 0.353117 -0.783516 0.640514 8 1 0 -4.517489 -0.590703 -0.545128 9 1 0 -3.371715 -2.779854 -0.217406 10 1 0 -0.985303 -2.879336 0.360541 11 6 0 -3.403880 1.792061 -0.335376 12 1 0 -2.939939 2.762344 -0.244554 13 6 0 -0.549142 1.667191 0.385265 14 1 0 0.502140 1.610585 0.645782 15 16 0 3.633982 0.253353 -0.178586 16 8 0 4.717203 -0.604547 -0.425477 17 8 0 2.396768 0.221693 0.490422 18 1 0 -0.914563 2.676661 0.283464 19 1 0 -4.449749 1.847869 -0.594767 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1070681 0.3429346 0.3009101 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 309.0526625602 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000898 -0.000226 0.000073 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.152133606926E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098960 -0.000068523 -0.000122779 2 6 -0.000039558 -0.000006501 -0.000000752 3 6 -0.000010606 -0.000035161 -0.000028798 4 6 0.000068567 0.000077240 0.000070994 5 6 0.000012546 0.000056965 0.000057394 6 6 -0.000019707 0.000070748 0.000025051 7 1 0.000045279 -0.000076511 -0.000021139 8 1 -0.000015203 0.000013385 0.000027843 9 1 0.000008974 0.000008505 0.000003023 10 1 0.000000193 -0.000010963 0.000004560 11 6 0.000045854 0.000006394 0.000027852 12 1 0.000003162 -0.000001738 -0.000000592 13 6 -0.000033649 -0.000031369 -0.000045849 14 1 0.000010463 0.000005109 0.000008180 15 16 0.000142978 -0.000044200 0.000157722 16 8 -0.000246478 0.000048678 -0.000273795 17 8 0.000106729 -0.000010705 0.000110944 18 1 0.000013801 -0.000000114 0.000001958 19 1 0.000005615 -0.000001238 -0.000001818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273795 RMS 0.000071127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276139 RMS 0.000040472 Search for a local minimum. Step number 111 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 106 107 108 109 110 111 DE= -4.59D-06 DEPred=-6.59D-06 R= 6.96D-01 TightC=F SS= 1.41D+00 RLast= 2.84D-01 DXNew= 8.3437D-01 8.5116D-01 Trust test= 6.96D-01 RLast= 2.84D-01 DXMaxT set to 8.34D-01 ITU= 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 ITU= 1 1 1 0 0 0 0 -1 1 0 -1 0 0 0 0 0 1 0 0 0 ITU= 0 0 0 0 1 1 0 0 0 0 0 0 0 1 0 1 -1 -1 1 1 ITU= 1 0 0 0 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 0 0 Eigenvalues --- 0.00001 0.00070 0.00074 0.00321 0.00414 Eigenvalues --- 0.00614 0.00790 0.01050 0.01140 0.01516 Eigenvalues --- 0.01678 0.01789 0.01909 0.01970 0.02170 Eigenvalues --- 0.02220 0.02365 0.02841 0.04138 0.04477 Eigenvalues --- 0.04661 0.08081 0.11360 0.12941 0.15230 Eigenvalues --- 0.15921 0.16015 0.16081 0.16154 0.18848 Eigenvalues --- 0.22555 0.23382 0.25677 0.30882 0.33313 Eigenvalues --- 0.33704 0.33858 0.34719 0.36795 0.37111 Eigenvalues --- 0.37190 0.37544 0.40072 0.43201 0.46563 Eigenvalues --- 0.47835 0.58950 0.63599 0.71981 0.79019 Eigenvalues --- 0.98564 Eigenvalue 1 is 8.20D-06 Eigenvector: R11 D18 D45 D17 D44 1 0.39325 -0.33961 -0.32202 -0.32085 -0.28153 D51 D14 D13 D43 R4 1 -0.23569 -0.23170 -0.21294 -0.18957 0.17034 En-DIIS/RFO-DIIS IScMMF= 0 using points: 111 110 109 108 107 RFO step: Lambda=-2.74522060D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.84489 0.30823 -0.15039 -0.88375 -0.11898 Iteration 1 RMS(Cart)= 0.04759103 RMS(Int)= 0.00163437 Iteration 2 RMS(Cart)= 0.00202042 RMS(Int)= 0.00065259 Iteration 3 RMS(Cart)= 0.00000560 RMS(Int)= 0.00065257 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00065257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78461 -0.00001 0.00010 0.00007 0.00082 2.78543 R2 2.54396 0.00011 0.00021 -0.00010 0.00028 2.54424 R3 2.06981 0.00003 0.00000 0.00002 0.00002 2.06984 R4 8.49983 -0.00011 0.08139 0.00048 0.08318 8.58301 R5 2.80993 0.00005 0.00012 0.00006 0.00131 2.81124 R6 2.53884 0.00004 0.00004 0.00001 0.00005 2.53889 R7 2.78420 0.00006 0.00002 0.00016 0.00055 2.78475 R8 2.53910 0.00006 0.00001 0.00005 0.00006 2.53916 R9 2.54533 0.00001 0.00009 -0.00008 0.00025 2.54558 R10 2.05894 0.00002 0.00002 -0.00005 -0.00003 2.05891 R11 15.45590 0.00012 0.19343 0.00035 0.19233 15.64823 R12 2.75562 0.00007 0.00024 -0.00013 0.00051 2.75613 R13 2.05710 0.00000 -0.00008 0.00003 -0.00004 2.05706 R14 2.05604 0.00000 -0.00001 -0.00004 -0.00005 2.05599 R15 2.03963 0.00000 -0.00003 0.00002 -0.00001 2.03961 R16 2.03901 0.00000 -0.00006 0.00002 -0.00005 2.03897 R17 2.04952 -0.00001 0.00020 -0.00015 0.00005 2.04957 R18 2.03786 0.00001 -0.00020 0.00013 -0.00006 2.03780 R19 2.65257 0.00028 0.00033 -0.00008 0.00149 2.65406 R20 2.65859 0.00013 -0.00004 -0.00009 -0.00012 2.65847 A1 2.13224 -0.00001 -0.00043 0.00004 -0.00147 2.13076 A2 2.02329 -0.00005 -0.00009 -0.00033 -0.00125 2.02204 A3 1.74385 -0.00003 0.01025 -0.00067 0.01070 1.75455 A4 2.12766 0.00005 0.00052 0.00028 0.00272 2.13038 A5 2.33233 0.00004 0.01062 0.00049 0.00903 2.34136 A6 0.43852 -0.00001 -0.04215 0.00047 -0.04139 0.39713 A7 2.04668 0.00001 0.00019 0.00001 0.00069 2.04737 A8 2.08877 -0.00003 -0.00025 -0.00001 -0.00051 2.08826 A9 2.14774 0.00002 0.00006 0.00000 -0.00018 2.14755 A10 2.04291 0.00000 0.00018 -0.00009 0.00030 2.04321 A11 2.14263 0.00002 -0.00004 0.00012 -0.00002 2.14260 A12 2.09765 -0.00003 -0.00014 -0.00003 -0.00028 2.09737 A13 2.13223 0.00001 -0.00021 -0.00003 -0.00113 2.13110 A14 2.03016 0.00001 0.00047 -0.00005 0.00238 2.03255 A15 1.06461 -0.00001 -0.00584 -0.00021 -0.00547 1.05913 A16 2.12079 -0.00002 -0.00025 0.00008 -0.00125 2.11953 A17 1.10308 0.00003 -0.00583 0.00016 -0.00580 1.09728 A18 2.87916 0.00000 0.03942 0.00010 0.03917 2.91833 A19 2.10777 -0.00002 0.00000 0.00012 0.00078 2.10855 A20 2.12847 0.00000 0.00009 -0.00018 -0.00041 2.12806 A21 2.04695 0.00002 -0.00010 0.00006 -0.00037 2.04658 A22 2.10451 0.00000 0.00030 -0.00004 0.00086 2.10536 A23 2.13014 -0.00001 -0.00011 -0.00005 -0.00045 2.12969 A24 2.04854 0.00000 -0.00020 0.00009 -0.00041 2.04813 A25 2.15814 0.00000 -0.00002 -0.00003 -0.00005 2.15809 A26 2.15320 0.00001 0.00005 -0.00001 0.00003 2.15324 A27 1.97184 -0.00001 -0.00003 0.00005 0.00002 1.97186 A28 2.13668 0.00001 -0.00043 0.00020 -0.00024 2.13645 A29 2.16419 -0.00001 0.00018 -0.00015 0.00003 2.16422 A30 1.98231 0.00000 0.00025 -0.00004 0.00021 1.98251 A31 2.25136 -0.00004 0.01516 0.00002 0.01742 2.26878 A32 0.41774 0.00002 -0.04388 0.00000 -0.04379 0.37395 A33 2.41664 -0.00001 0.00116 0.00056 0.00324 2.41988 A34 0.69010 0.00002 -0.02514 -0.00018 -0.02470 0.66540 D1 -0.00734 0.00000 0.00206 0.00132 0.00349 -0.00385 D2 3.13297 0.00000 0.00236 0.00149 0.00398 3.13695 D3 3.13565 0.00000 0.00176 0.00141 0.00358 3.13922 D4 -0.00722 0.00000 0.00205 0.00158 0.00406 -0.00316 D5 2.77874 0.00001 0.04971 0.00112 0.05016 2.82890 D6 -0.36413 0.00001 0.05001 0.00128 0.05064 -0.31349 D7 0.00187 0.00000 -0.00030 -0.00015 -0.00066 0.00122 D8 -3.13866 0.00000 -0.00029 -0.00003 -0.00026 -3.13892 D9 -3.14120 0.00000 0.00003 -0.00025 -0.00075 3.14124 D10 0.00145 0.00000 0.00004 -0.00013 -0.00035 0.00110 D11 -2.64621 0.00002 -0.06485 0.00046 -0.06458 -2.71079 D12 0.49644 0.00001 -0.06483 0.00058 -0.06418 0.43226 D13 -2.87495 0.00002 -0.08269 0.00025 -0.08154 -2.95649 D14 1.25514 -0.00004 -0.07464 -0.00112 -0.07515 1.17999 D15 -0.15261 0.00001 -0.03026 -0.00019 -0.02941 -0.18202 D16 -2.30571 -0.00005 -0.02220 -0.00156 -0.02301 -2.32872 D17 1.09976 0.00005 -0.12413 0.00019 -0.12444 0.97532 D18 -1.05335 -0.00001 -0.11608 -0.00118 -0.11804 -1.17139 D19 0.00858 0.00000 -0.00282 -0.00160 -0.00436 0.00422 D20 -3.13244 0.00000 -0.00326 -0.00146 -0.00479 -3.13723 D21 -3.13169 -0.00001 -0.00312 -0.00177 -0.00486 -3.13655 D22 0.01047 -0.00001 -0.00356 -0.00163 -0.00529 0.00519 D23 0.00192 0.00000 -0.00060 -0.00028 -0.00089 0.00103 D24 -3.13637 0.00000 -0.00097 -0.00021 -0.00120 -3.13757 D25 -3.14103 0.00000 -0.00028 -0.00011 -0.00038 -3.14140 D26 0.00387 0.00000 -0.00066 -0.00004 -0.00068 0.00318 D27 -0.00496 0.00000 0.00203 0.00080 0.00271 -0.00225 D28 3.13638 -0.00001 0.00190 0.00068 0.00259 3.13896 D29 -0.29703 0.00000 0.04771 0.00083 0.04801 -0.24902 D30 3.13608 0.00000 0.00246 0.00067 0.00312 3.13920 D31 -0.00577 -0.00001 0.00233 0.00055 0.00300 -0.00277 D32 2.84401 0.00000 0.04813 0.00070 0.04843 2.89244 D33 -0.00107 0.00000 0.00021 -0.00020 0.00008 -0.00100 D34 -3.14113 0.00000 0.00006 -0.00015 -0.00003 -3.14116 D35 3.14110 0.00000 -0.00024 -0.00006 -0.00036 3.14074 D36 0.00105 0.00000 -0.00040 -0.00002 -0.00047 0.00058 D37 -0.00058 0.00000 -0.00027 0.00038 0.00015 -0.00043 D38 3.14053 0.00000 -0.00019 0.00033 0.00009 3.14062 D39 3.14129 0.00001 -0.00013 0.00051 0.00027 3.14156 D40 -0.00079 0.00001 -0.00005 0.00046 0.00022 -0.00057 D41 0.28543 0.00000 -0.04500 0.00029 -0.04420 0.24123 D42 -2.85664 0.00000 -0.04492 0.00025 -0.04426 -2.90090 D43 0.13791 0.00001 -0.06081 -0.00036 -0.06217 0.07573 D44 -2.72711 0.00001 -0.10300 -0.00041 -0.10410 -2.83121 D45 1.59888 0.00000 -0.11654 -0.00143 -0.11866 1.48023 D46 0.00231 0.00000 -0.00067 -0.00075 -0.00127 0.00103 D47 -3.14029 0.00000 -0.00068 -0.00086 -0.00165 3.14124 D48 -3.13883 0.00000 -0.00074 -0.00070 -0.00122 -3.14005 D49 0.00176 0.00000 -0.00075 -0.00082 -0.00160 0.00016 D50 0.20921 0.00000 -0.02870 0.00003 -0.03008 0.17913 D51 0.74555 0.00000 -0.08377 -0.00014 -0.08421 0.66133 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.257960 0.001800 NO RMS Displacement 0.048915 0.001200 NO Predicted change in Energy=-5.424639D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.298014 0.465681 -0.635243 2 6 0 0.093115 0.009931 -0.462956 3 6 0 0.949147 0.773754 0.484075 4 6 0 0.329474 1.919163 1.173730 5 6 0 -0.953404 2.272437 0.963987 6 6 0 -1.791305 1.525392 0.032851 7 1 0 -1.906188 -0.112121 -1.339500 8 1 0 0.964554 2.469902 1.866863 9 1 0 -1.408548 3.118583 1.475673 10 1 0 -2.819028 1.859446 -0.093259 11 6 0 2.233438 0.457373 0.720571 12 1 0 2.742647 -0.368709 0.248108 13 6 0 0.532881 -1.057191 -1.150639 14 1 0 -0.100343 -1.606539 -1.838803 15 16 0 -2.365489 -1.586267 -4.544099 16 8 0 -3.482473 -1.414556 -5.378000 17 8 0 -2.032454 -1.451899 -3.183908 18 1 0 1.533502 -1.452197 -1.075916 19 1 0 2.862957 1.004098 1.405395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473984 0.000000 3 C 2.529331 1.487644 0.000000 4 C 2.834381 2.525822 1.473628 0.000000 5 C 2.437347 2.872334 2.469021 1.347061 0.000000 6 C 1.346356 2.468499 2.877262 2.440157 1.458481 7 H 1.095312 2.186421 3.501876 3.929456 3.449632 8 H 3.923856 3.498417 2.188437 1.089528 2.129023 9 H 3.392061 3.959418 3.469901 2.133190 1.088550 10 H 2.133029 3.469576 3.963733 3.394392 2.183777 11 C 3.782784 2.486347 1.343664 2.442798 3.675551 12 H 4.219414 2.769296 2.139520 3.451744 4.598797 13 C 2.436585 1.343522 2.489564 3.781898 4.215105 14 H 2.679005 2.131515 3.487548 4.657325 4.861050 15 S 4.541932 5.024770 6.468312 7.228032 6.871870 16 O 5.549855 6.242728 7.667586 8.280688 7.759569 17 O 3.272951 3.749476 5.224708 5.994312 5.678033 18 H 3.448178 2.142021 2.780270 4.228080 4.921261 19 H 4.665595 3.485847 2.136483 2.703618 4.045756 6 7 8 9 10 6 C 0.000000 7 H 2.139625 0.000000 8 H 3.442449 5.018841 0.000000 9 H 2.183230 4.313964 2.491070 0.000000 10 H 1.087985 2.504690 4.304675 2.456914 0.000000 11 C 4.220448 4.658832 2.640895 4.573432 5.306180 12 H 4.918401 4.919146 3.720174 5.558825 6.001120 13 C 3.670453 2.622572 4.661764 5.301297 4.567288 14 H 4.021372 2.396595 5.611001 5.918102 4.738273 15 S 5.564224 3.557179 8.285055 7.699936 5.647001 16 O 6.385973 4.526643 9.346288 8.474866 6.252019 17 O 4.389756 2.283154 7.062072 6.556696 4.597371 18 H 4.598885 3.700912 4.936244 6.004856 5.556718 19 H 4.880346 5.614725 2.442431 4.766733 5.938227 11 12 13 14 15 11 C 0.000000 12 H 1.079317 0.000000 13 C 2.947410 2.704361 0.000000 14 H 4.031955 3.737648 1.084585 0.000000 15 S 7.283087 7.109202 4.494001 3.528446 0.000000 16 O 8.565531 8.455708 5.841349 4.899140 1.404467 17 O 6.090001 5.979433 3.297108 2.359296 1.406801 18 H 2.713619 2.094998 1.078358 1.809770 5.220001 19 H 1.078975 1.799552 4.026348 5.110910 8.333255 16 17 18 19 16 O 0.000000 17 O 2.630207 0.000000 18 H 6.608279 4.142424 0.000000 19 H 9.598376 7.145536 3.736006 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721529 -0.765711 0.327767 2 6 0 -1.325354 0.571181 0.183731 3 6 0 -2.779957 0.633696 -0.121730 4 6 0 -3.494194 -0.648996 -0.248790 5 6 0 -2.870292 -1.833578 -0.100186 6 6 0 -1.443478 -1.894460 0.195895 7 1 0 0.350802 -0.784046 0.550201 8 1 0 -4.559467 -0.591560 -0.470077 9 1 0 -3.400892 -2.779434 -0.193778 10 1 0 -0.997238 -2.880723 0.304830 11 6 0 -3.440465 1.793008 -0.280342 12 1 0 -2.974160 2.762986 -0.198929 13 6 0 -0.559890 1.665505 0.330602 14 1 0 0.500051 1.607895 0.553158 15 16 0 3.676946 0.252489 -0.168051 16 8 0 4.785851 -0.592994 -0.335426 17 8 0 2.399659 0.215010 0.420356 18 1 0 -0.928378 2.675235 0.243895 19 1 0 -4.494983 1.849817 -0.501593 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1520655 0.3365071 0.2951782 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 308.5532385335 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000532 0.000246 -0.000273 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.152157786341E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000389833 0.000075770 0.000221926 2 6 0.000069085 0.000209698 0.000188276 3 6 -0.000193672 -0.000037830 -0.000093698 4 6 -0.000259069 -0.000097905 -0.000204779 5 6 0.000005805 -0.000089422 -0.000077866 6 6 0.000011495 -0.000091805 -0.000054472 7 1 -0.000066285 0.000098007 0.000041820 8 1 0.000117984 -0.000151804 -0.000057798 9 1 -0.000017279 0.000013359 0.000001565 10 1 -0.000006920 0.000010232 0.000000874 11 6 -0.000069992 0.000000900 -0.000022201 12 1 0.000002780 -0.000000915 -0.000000920 13 6 -0.000076216 0.000030521 -0.000005366 14 1 0.000033048 0.000020260 0.000019447 15 16 -0.000451221 0.000043109 -0.000372156 16 8 0.000492016 -0.000059543 0.000423222 17 8 0.000001191 0.000029759 -0.000007375 18 1 0.000018785 -0.000006173 -0.000000328 19 1 -0.000001369 0.000003783 -0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492016 RMS 0.000152403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000427733 RMS 0.000076216 Search for a local minimum. Step number 112 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 109 110 111 112 DE= -2.42D-06 DEPred=-5.42D-07 R= 4.46D+00 TightC=F SS= 1.41D+00 RLast= 3.90D-01 DXNew= 1.4032D+00 1.1708D+00 Trust test= 4.46D+00 RLast= 3.90D-01 DXMaxT set to 1.17D+00 ITU= 1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 1 1 1 1 0 0 0 0 -1 1 0 -1 0 0 0 0 0 1 0 0 ITU= 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 0 1 -1 -1 1 ITU= 1 1 0 0 0 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 0 Eigenvalues --- 0.00003 0.00073 0.00077 0.00309 0.00378 Eigenvalues --- 0.00623 0.00792 0.01047 0.01135 0.01494 Eigenvalues --- 0.01671 0.01773 0.01828 0.01907 0.02087 Eigenvalues --- 0.02200 0.02322 0.02783 0.04123 0.04474 Eigenvalues --- 0.04537 0.08119 0.11055 0.12544 0.15219 Eigenvalues --- 0.15905 0.16016 0.16068 0.16159 0.18515 Eigenvalues --- 0.22418 0.23227 0.25678 0.30408 0.33257 Eigenvalues --- 0.33697 0.33845 0.34689 0.36747 0.37102 Eigenvalues --- 0.37187 0.37542 0.40175 0.43082 0.46475 Eigenvalues --- 0.47663 0.58625 0.61421 0.70786 0.78685 Eigenvalues --- 0.98527 Eigenvalue 1 is 3.45D-05 Eigenvector: R11 D18 D17 D45 D44 1 0.41290 -0.33311 -0.32573 -0.32369 -0.28500 D51 D14 D13 R4 D43 1 -0.22979 -0.22223 -0.21485 0.18765 -0.18741 En-DIIS/RFO-DIIS IScMMF= 0 using points: 112 111 110 109 108 RFO step: Lambda=-1.18987554D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04509 1.23043 -0.37904 -0.88421 -0.01227 Iteration 1 RMS(Cart)= 0.00907632 RMS(Int)= 0.00009605 Iteration 2 RMS(Cart)= 0.00005295 RMS(Int)= 0.00008027 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78543 -0.00016 -0.00074 -0.00001 -0.00081 2.78462 R2 2.54424 -0.00017 -0.00004 -0.00005 -0.00013 2.54411 R3 2.06984 -0.00004 0.00003 0.00000 0.00002 2.06986 R4 8.58301 0.00020 -0.02006 -0.00073 -0.02096 8.56205 R5 2.81124 -0.00031 -0.00121 -0.00003 -0.00136 2.80988 R6 2.53889 -0.00005 0.00004 -0.00003 0.00002 2.53890 R7 2.78475 -0.00017 -0.00035 -0.00004 -0.00043 2.78432 R8 2.53916 -0.00007 0.00000 -0.00001 -0.00001 2.53915 R9 2.54558 -0.00006 -0.00024 0.00011 -0.00017 2.54540 R10 2.05891 -0.00004 -0.00003 0.00001 -0.00002 2.05890 R11 15.64823 -0.00027 -0.04956 -0.00118 -0.05055 15.59768 R12 2.75613 -0.00014 -0.00037 0.00004 -0.00040 2.75573 R13 2.05706 0.00002 0.00004 0.00001 0.00005 2.05711 R14 2.05599 0.00001 0.00003 -0.00002 0.00001 2.05600 R15 2.03961 0.00000 0.00002 -0.00001 0.00001 2.03962 R16 2.03897 0.00000 0.00000 0.00000 0.00000 2.03897 R17 2.04957 -0.00004 -0.00011 -0.00001 -0.00012 2.04945 R18 2.03780 0.00002 0.00008 0.00002 0.00010 2.03790 R19 2.65406 -0.00043 -0.00116 0.00001 -0.00130 2.65276 R20 2.65847 0.00000 0.00001 0.00002 0.00003 2.65850 A1 2.13076 0.00003 0.00109 -0.00005 0.00117 2.13193 A2 2.02204 0.00008 0.00092 0.00003 0.00107 2.02311 A3 1.75455 0.00007 -0.00259 0.00003 -0.00265 1.75190 A4 2.13038 -0.00011 -0.00201 0.00002 -0.00223 2.12814 A5 2.34136 -0.00010 -0.00262 -0.00015 -0.00255 2.33881 A6 0.39713 0.00000 0.00922 0.00044 0.00964 0.40677 A7 2.04737 0.00002 -0.00050 0.00009 -0.00049 2.04688 A8 2.08826 -0.00002 0.00022 0.00000 0.00026 2.08853 A9 2.14755 0.00000 0.00027 -0.00009 0.00023 2.14778 A10 2.04321 0.00001 -0.00013 0.00000 -0.00018 2.04303 A11 2.14260 -0.00002 0.00019 -0.00007 0.00015 2.14275 A12 2.09737 0.00001 -0.00006 0.00006 0.00003 2.09740 A13 2.13110 -0.00001 0.00089 -0.00009 0.00090 2.13200 A14 2.03255 -0.00001 -0.00195 -0.00011 -0.00226 2.03029 A15 1.05913 -0.00001 0.00258 0.00011 0.00257 1.06171 A16 2.11953 0.00001 0.00106 0.00021 0.00136 2.12089 A17 1.09728 0.00001 0.00060 -0.00016 0.00049 1.09777 A18 2.91833 -0.00001 -0.00817 -0.00034 -0.00847 2.90985 A19 2.10855 -0.00002 -0.00071 0.00008 -0.00070 2.10784 A20 2.12806 0.00002 0.00029 -0.00001 0.00032 2.12837 A21 2.04658 0.00000 0.00041 -0.00006 0.00039 2.04697 A22 2.10536 -0.00003 -0.00058 -0.00003 -0.00069 2.10468 A23 2.12969 0.00002 0.00027 0.00002 0.00033 2.13002 A24 2.04813 0.00001 0.00031 0.00001 0.00036 2.04849 A25 2.15809 0.00000 -0.00001 0.00001 -0.00001 2.15809 A26 2.15324 -0.00001 -0.00002 0.00001 -0.00001 2.15323 A27 1.97186 0.00000 0.00003 -0.00002 0.00001 1.97187 A28 2.13645 0.00001 0.00014 0.00003 0.00016 2.13661 A29 2.16422 -0.00001 -0.00012 -0.00001 -0.00013 2.16409 A30 1.98251 -0.00001 -0.00002 -0.00001 -0.00003 1.98248 A31 2.26878 0.00014 -0.00694 -0.00024 -0.00739 2.26139 A32 0.37395 -0.00007 0.00747 -0.00004 0.00739 0.38134 A33 2.41988 0.00010 -0.00180 0.00024 -0.00188 2.41800 A34 0.66540 -0.00008 0.00723 0.00018 0.00735 0.67275 D1 -0.00385 0.00001 0.00453 0.00056 0.00507 0.00122 D2 3.13695 0.00001 0.00504 0.00057 0.00560 -3.14063 D3 3.13922 0.00001 0.00351 0.00071 0.00416 -3.13980 D4 -0.00316 0.00001 0.00402 0.00072 0.00469 0.00153 D5 2.82890 0.00000 -0.00613 0.00008 -0.00598 2.82292 D6 -0.31349 0.00000 -0.00561 0.00010 -0.00545 -0.31894 D7 0.00122 -0.00001 0.00004 -0.00011 -0.00003 0.00118 D8 -3.13892 0.00000 -0.00037 -0.00002 -0.00040 -3.13933 D9 3.14124 -0.00001 0.00112 -0.00026 0.00094 -3.14101 D10 0.00110 0.00000 0.00071 -0.00018 0.00057 0.00167 D11 -2.71079 -0.00005 0.01439 0.00051 0.01492 -2.69587 D12 0.43226 -0.00004 0.01397 0.00059 0.01455 0.44681 D13 -2.95649 -0.00001 0.01124 -0.00013 0.01103 -2.94547 D14 1.17999 0.00000 0.00438 -0.00143 0.00286 1.18285 D15 -0.18202 0.00003 -0.00025 -0.00066 -0.00103 -0.18304 D16 -2.32872 0.00004 -0.00711 -0.00196 -0.00919 -2.33791 D17 0.97532 -0.00002 0.01818 0.00078 0.01904 0.99436 D18 -1.17139 -0.00001 0.01132 -0.00052 0.01088 -1.16051 D19 0.00422 0.00000 -0.00685 -0.00067 -0.00753 -0.00331 D20 -3.13723 0.00000 -0.00726 -0.00088 -0.00813 3.13783 D21 -3.13655 0.00000 -0.00738 -0.00069 -0.00808 3.13856 D22 0.00519 0.00000 -0.00779 -0.00090 -0.00868 -0.00350 D23 0.00103 0.00001 -0.00073 0.00009 -0.00064 0.00039 D24 -3.13757 0.00000 -0.00081 -0.00003 -0.00084 -3.13841 D25 -3.14140 0.00001 -0.00019 0.00010 -0.00008 -3.14149 D26 0.00318 0.00000 -0.00027 -0.00002 -0.00028 0.00290 D27 -0.00225 -0.00001 0.00509 0.00038 0.00549 0.00325 D28 3.13896 0.00002 0.00428 0.00057 0.00486 -3.13936 D29 -0.24902 0.00001 -0.00499 0.00018 -0.00474 -0.25375 D30 3.13920 -0.00001 0.00549 0.00058 0.00608 -3.13790 D31 -0.00277 0.00001 0.00468 0.00077 0.00544 0.00268 D32 2.89244 0.00000 -0.00459 0.00039 -0.00415 2.88829 D33 -0.00100 0.00000 -0.00043 0.00012 -0.00032 -0.00132 D34 -3.14116 0.00000 -0.00020 0.00010 -0.00012 -3.14128 D35 3.14074 0.00000 -0.00085 -0.00010 -0.00094 3.13980 D36 0.00058 0.00000 -0.00063 -0.00012 -0.00074 -0.00016 D37 -0.00043 0.00001 -0.00056 0.00008 -0.00048 -0.00091 D38 3.14062 0.00001 -0.00038 -0.00004 -0.00041 3.14021 D39 3.14156 -0.00001 0.00030 -0.00012 0.00019 -3.14144 D40 -0.00057 -0.00002 0.00047 -0.00024 0.00026 -0.00031 D41 0.24123 0.00000 0.00961 0.00031 0.00983 0.25107 D42 -2.90090 -0.00001 0.00978 0.00019 0.00990 -2.89099 D43 0.07573 0.00000 0.00271 -0.00064 0.00220 0.07793 D44 -2.83121 -0.00001 0.01202 -0.00041 0.01170 -2.81951 D45 1.48023 -0.00009 0.01412 -0.00019 0.01400 1.49422 D46 0.00103 -0.00001 -0.00218 -0.00023 -0.00244 -0.00140 D47 3.14124 -0.00001 -0.00179 -0.00031 -0.00208 3.13916 D48 -3.14005 0.00000 -0.00235 -0.00012 -0.00250 3.14064 D49 0.00016 -0.00001 -0.00195 -0.00020 -0.00215 -0.00199 D50 0.17913 0.00000 0.00494 0.00009 0.00516 0.18429 D51 0.66133 -0.00003 0.01123 -0.00027 0.01104 0.67237 Item Value Threshold Converged? Maximum Force 0.000428 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.046147 0.001800 NO RMS Displacement 0.009084 0.001200 NO Predicted change in Energy=-2.643071D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.301453 0.458313 -0.629416 2 6 0 0.091204 0.006679 -0.462379 3 6 0 0.947679 0.773183 0.480945 4 6 0 0.329428 1.922541 1.164792 5 6 0 -0.954424 2.273810 0.958251 6 6 0 -1.794930 1.519966 0.035311 7 1 0 -1.912739 -0.123119 -1.327988 8 1 0 0.968197 2.476936 1.851578 9 1 0 -1.408152 3.122929 1.466310 10 1 0 -2.824114 1.850632 -0.087820 11 6 0 2.231197 0.455627 0.720030 12 1 0 2.739152 -0.373946 0.252347 13 6 0 0.531883 -1.058919 -1.151853 14 1 0 -0.102020 -1.610494 -1.837504 15 16 0 -2.355746 -1.575800 -4.538301 16 8 0 -3.470791 -1.390136 -5.370647 17 8 0 -2.025406 -1.456321 -3.176049 18 1 0 1.534274 -1.450305 -1.081172 19 1 0 2.861229 1.004707 1.402497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473556 0.000000 3 C 2.527971 1.486922 0.000000 4 C 2.832476 2.524869 1.473399 0.000000 5 C 2.436626 2.872526 2.469352 1.346969 0.000000 6 C 1.346287 2.468853 2.877182 2.439404 1.458269 7 H 1.095324 2.186759 3.501083 3.927593 3.448264 8 H 3.921924 3.496524 2.186740 1.089520 2.129734 9 H 3.391700 3.959661 3.470185 2.133314 1.088575 10 H 2.133161 3.469803 3.963686 3.393970 2.183823 11 C 3.781618 2.485803 1.343660 2.442616 3.675693 12 H 4.218608 2.768996 2.139518 3.451547 4.599067 13 C 2.436402 1.343530 2.489079 3.781129 4.215297 14 H 2.679193 2.131561 3.486974 4.656422 4.861137 15 S 4.530842 5.010484 6.451602 7.209287 6.855311 16 O 5.531912 6.223342 7.644864 8.253936 7.733792 17 O 3.267303 3.739574 5.213782 5.983716 5.670389 18 H 3.447935 2.141999 2.779965 4.227541 4.921575 19 H 4.664241 3.485235 2.136478 2.703505 4.045638 6 7 8 9 10 6 C 0.000000 7 H 2.138268 0.000000 8 H 3.442309 5.016943 0.000000 9 H 2.183311 4.312718 2.492543 0.000000 10 H 1.087989 2.502861 4.305246 2.457439 0.000000 11 C 4.220351 4.658490 2.638420 4.573433 5.306113 12 H 4.918527 4.919396 3.717707 5.558953 6.001199 13 C 3.670704 2.623532 4.659747 5.301544 4.567316 14 H 4.021587 2.398039 5.609080 5.918315 4.738204 15 S 5.551235 3.551429 8.264613 7.683186 5.636186 16 O 6.364085 4.513973 9.317692 8.447852 6.231294 17 O 4.384545 2.281546 7.050475 6.549964 4.594675 18 H 4.599201 3.701924 4.934034 6.005165 5.556841 19 H 4.880011 5.614117 2.439816 4.766398 5.937993 11 12 13 14 15 11 C 0.000000 12 H 1.079322 0.000000 13 C 2.947112 2.704257 0.000000 14 H 4.031593 3.737484 1.084521 0.000000 15 S 7.267516 7.095967 4.480357 3.517782 0.000000 16 O 8.544931 8.438844 5.824888 4.886744 1.403779 17 O 6.078951 5.968789 3.285578 2.348379 1.406816 18 H 2.713413 2.094887 1.078409 1.809740 5.205742 19 H 1.078976 1.799564 4.026054 5.110551 8.316786 16 17 18 19 16 O 0.000000 17 O 2.628646 0.000000 18 H 6.591956 4.130359 0.000000 19 H 9.576284 7.134349 3.735840 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718425 -0.764804 0.339284 2 6 0 -1.320486 0.571497 0.186998 3 6 0 -2.773161 0.632984 -0.124274 4 6 0 -3.484862 -0.650189 -0.257887 5 6 0 -2.862250 -1.834677 -0.104036 6 6 0 -1.438192 -1.894488 0.204235 7 1 0 0.352148 -0.784049 0.570020 8 1 0 -4.548143 -0.591298 -0.488147 9 1 0 -3.391692 -2.780742 -0.202263 10 1 0 -0.992256 -2.880220 0.319098 11 6 0 -3.434802 1.791797 -0.281778 12 1 0 -2.970416 2.762221 -0.194832 13 6 0 -0.554914 1.666092 0.331338 14 1 0 0.504049 1.609146 0.558359 15 16 0 3.667080 0.253079 -0.170410 16 8 0 4.768453 -0.599519 -0.345480 17 8 0 2.394865 0.222408 0.429307 18 1 0 -0.922530 2.675589 0.237844 19 1 0 -4.488439 1.847711 -0.507414 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1452160 0.3382549 0.2965829 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 308.7324646128 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000379 -0.000060 -0.000016 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.152175904735E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086972 0.000026034 -0.000030878 2 6 -0.000024455 -0.000047769 -0.000038300 3 6 0.000024159 0.000005622 0.000017036 4 6 -0.000000824 0.000032721 0.000019123 5 6 0.000031385 0.000023811 0.000033029 6 6 -0.000002468 0.000012287 -0.000003012 7 1 0.000036650 -0.000042866 -0.000006962 8 1 -0.000016019 0.000012762 0.000015365 9 1 0.000002288 -0.000005020 0.000000060 10 1 0.000005827 -0.000001791 0.000001539 11 6 0.000019580 -0.000006835 0.000001079 12 1 0.000002336 0.000001200 0.000000193 13 6 0.000005269 0.000001331 0.000000808 14 1 -0.000001983 -0.000003438 -0.000004810 15 16 0.000054562 -0.000023931 0.000054990 16 8 -0.000117348 0.000018936 -0.000123114 17 8 0.000063231 -0.000000412 0.000063582 18 1 0.000000075 -0.000000900 -0.000001037 19 1 0.000004706 -0.000001743 0.000001309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123114 RMS 0.000034306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126366 RMS 0.000019419 Search for a local minimum. Step number 113 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 109 110 111 112 113 DE= -1.81D-06 DEPred=-2.64D-06 R= 6.86D-01 TightC=F SS= 1.41D+00 RLast= 7.61D-02 DXNew= 1.9690D+00 2.2830D-01 Trust test= 6.86D-01 RLast= 7.61D-02 DXMaxT set to 1.17D+00 ITU= 1 1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 1 1 1 1 0 0 0 0 -1 1 0 -1 0 0 0 0 0 1 0 ITU= 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 0 1 -1 -1 ITU= 1 1 1 0 0 0 1 1 1 1 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00002 0.00072 0.00078 0.00316 0.00423 Eigenvalues --- 0.00622 0.00809 0.01053 0.01113 0.01494 Eigenvalues --- 0.01673 0.01769 0.01846 0.01917 0.02091 Eigenvalues --- 0.02201 0.02319 0.02781 0.04127 0.04476 Eigenvalues --- 0.04576 0.08380 0.10853 0.12492 0.15220 Eigenvalues --- 0.15916 0.16021 0.16075 0.16164 0.18667 Eigenvalues --- 0.22786 0.23642 0.25675 0.30605 0.33294 Eigenvalues --- 0.33700 0.33969 0.34786 0.36761 0.37099 Eigenvalues --- 0.37194 0.37540 0.40348 0.43161 0.46477 Eigenvalues --- 0.47763 0.59285 0.62123 0.70708 0.78711 Eigenvalues --- 0.99232 Eigenvalue 1 is 1.55D-05 Eigenvector: R11 D18 D45 D17 D44 1 0.37484 -0.34174 -0.33084 -0.32277 -0.29378 D14 D51 D13 D43 R4 1 -0.23794 -0.22205 -0.21897 -0.20091 0.17420 En-DIIS/RFO-DIIS IScMMF= 0 using points: 113 112 111 110 109 RFO step: Lambda=-6.82056517D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.63676 0.87546 0.44200 -0.34577 -0.60844 Iteration 1 RMS(Cart)= 0.01835108 RMS(Int)= 0.00025695 Iteration 2 RMS(Cart)= 0.00031532 RMS(Int)= 0.00011121 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00011121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78462 0.00001 0.00007 0.00003 0.00022 2.78484 R2 2.54411 0.00002 0.00011 -0.00006 0.00005 2.54416 R3 2.06986 0.00001 0.00002 -0.00001 0.00001 2.06987 R4 8.56205 -0.00004 0.02749 0.00053 0.02822 8.59027 R5 2.80988 0.00005 0.00010 0.00001 0.00032 2.81019 R6 2.53890 0.00001 0.00005 -0.00004 0.00001 2.53891 R7 2.78432 0.00003 0.00013 -0.00004 0.00016 2.78448 R8 2.53915 0.00003 0.00003 -0.00003 0.00001 2.53916 R9 2.54540 -0.00002 -0.00003 0.00005 0.00005 2.54545 R10 2.05890 0.00001 -0.00003 0.00001 -0.00002 2.05888 R11 15.59768 0.00005 0.06163 0.00095 0.06235 15.66003 R12 2.75573 0.00003 0.00005 0.00004 0.00011 2.75584 R13 2.05711 0.00000 0.00000 -0.00001 -0.00001 2.05710 R14 2.05600 -0.00001 0.00000 -0.00001 -0.00002 2.05598 R15 2.03962 0.00000 0.00001 -0.00001 0.00000 2.03962 R16 2.03897 0.00000 -0.00002 0.00001 -0.00001 2.03895 R17 2.04945 0.00001 -0.00003 0.00002 -0.00001 2.04944 R18 2.03790 0.00000 0.00000 0.00000 0.00000 2.03790 R19 2.65276 0.00013 0.00018 -0.00002 0.00036 2.65312 R20 2.65850 0.00008 -0.00006 0.00002 -0.00004 2.65846 A1 2.13193 0.00000 -0.00018 0.00002 -0.00033 2.13160 A2 2.02311 -0.00004 -0.00019 -0.00013 -0.00043 2.02268 A3 1.75190 -0.00002 0.00352 0.00015 0.00393 1.75583 A4 2.12814 0.00003 0.00036 0.00011 0.00076 2.12890 A5 2.33881 0.00002 0.00268 0.00000 0.00229 2.34110 A6 0.40677 -0.00001 -0.01395 -0.00038 -0.01431 0.39245 A7 2.04688 -0.00001 0.00007 0.00003 0.00015 2.04703 A8 2.08853 0.00000 -0.00013 0.00005 -0.00010 2.08843 A9 2.14778 0.00000 0.00006 -0.00008 -0.00005 2.14773 A10 2.04303 -0.00001 0.00008 -0.00002 0.00004 2.04307 A11 2.14275 0.00000 0.00009 -0.00009 0.00001 2.14276 A12 2.09740 0.00001 -0.00017 0.00012 -0.00005 2.09735 A13 2.13200 0.00001 -0.00010 -0.00001 -0.00026 2.13175 A14 2.03029 0.00000 0.00029 -0.00005 0.00063 2.03091 A15 1.06171 0.00000 -0.00119 0.00000 -0.00117 1.06054 A16 2.12089 -0.00001 -0.00019 0.00006 -0.00037 2.12053 A17 1.09777 0.00001 -0.00223 -0.00016 -0.00235 1.09541 A18 2.90985 0.00001 0.01347 0.00047 0.01388 2.92374 A19 2.10784 0.00000 0.00004 0.00004 0.00019 2.10803 A20 2.12837 0.00000 -0.00007 0.00002 -0.00010 2.12827 A21 2.04697 0.00000 0.00003 -0.00006 -0.00009 2.04688 A22 2.10468 0.00000 0.00015 -0.00005 0.00018 2.10486 A23 2.13002 0.00000 -0.00010 0.00004 -0.00010 2.12992 A24 2.04849 0.00000 -0.00005 0.00001 -0.00009 2.04840 A25 2.15809 0.00000 -0.00003 0.00001 -0.00003 2.15806 A26 2.15323 0.00000 0.00000 0.00001 0.00002 2.15325 A27 1.97187 0.00000 0.00003 -0.00002 0.00001 1.97188 A28 2.13661 0.00000 -0.00005 0.00000 -0.00005 2.13656 A29 2.16409 0.00000 -0.00004 0.00002 -0.00002 2.16407 A30 1.98248 0.00000 0.00009 -0.00002 0.00007 1.98255 A31 2.26139 -0.00002 0.00465 -0.00025 0.00487 2.26626 A32 0.38134 0.00001 -0.01562 -0.00032 -0.01597 0.36537 A33 2.41800 0.00000 0.00064 0.00000 0.00067 2.41868 A34 0.67275 0.00001 -0.00752 0.00008 -0.00730 0.66544 D1 0.00122 0.00000 0.00344 -0.00007 0.00339 0.00461 D2 -3.14063 0.00000 0.00389 -0.00009 0.00382 -3.13682 D3 -3.13980 0.00000 0.00300 0.00008 0.00315 -3.13666 D4 0.00153 0.00000 0.00344 0.00006 0.00357 0.00510 D5 2.82292 0.00001 0.01904 0.00035 0.01929 2.84221 D6 -0.31894 0.00001 0.01948 0.00033 0.01971 -0.29922 D7 0.00118 0.00000 -0.00027 -0.00014 -0.00043 0.00075 D8 -3.13933 0.00000 -0.00028 -0.00006 -0.00033 -3.13966 D9 -3.14101 0.00000 0.00021 -0.00030 -0.00018 -3.14119 D10 0.00167 0.00000 0.00019 -0.00021 -0.00007 0.00159 D11 -2.69587 0.00000 -0.02178 -0.00076 -0.02256 -2.71843 D12 0.44681 0.00000 -0.02179 -0.00068 -0.02246 0.42435 D13 -2.94547 0.00000 -0.03040 -0.00115 -0.03138 -2.97685 D14 1.18285 -0.00002 -0.03024 -0.00196 -0.03212 1.15073 D15 -0.18304 0.00000 -0.01273 -0.00064 -0.01319 -0.19624 D16 -2.33791 -0.00002 -0.01256 -0.00145 -0.01393 -2.35184 D17 0.99436 0.00002 -0.04634 -0.00103 -0.04742 0.94694 D18 -1.16051 0.00000 -0.04617 -0.00184 -0.04815 -1.20866 D19 -0.00331 0.00000 -0.00482 0.00026 -0.00455 -0.00785 D20 3.13783 0.00000 -0.00513 0.00017 -0.00497 3.13285 D21 3.13856 0.00000 -0.00528 0.00029 -0.00499 3.13357 D22 -0.00350 0.00000 -0.00559 0.00019 -0.00541 -0.00891 D23 0.00039 0.00000 -0.00075 0.00015 -0.00060 -0.00022 D24 -3.13841 0.00000 -0.00088 0.00006 -0.00082 -3.13923 D25 -3.14149 0.00000 -0.00028 0.00013 -0.00015 3.14155 D26 0.00290 0.00000 -0.00041 0.00004 -0.00037 0.00253 D27 0.00325 0.00000 0.00336 -0.00027 0.00308 0.00632 D28 -3.13936 0.00000 0.00289 -0.00015 0.00275 -3.13661 D29 -0.25375 0.00000 0.01859 0.00040 0.01890 -0.23486 D30 -3.13790 0.00000 0.00367 -0.00018 0.00349 -3.13441 D31 0.00268 -0.00001 0.00319 -0.00006 0.00317 0.00584 D32 2.88829 0.00000 0.01890 0.00050 0.01931 2.90760 D33 -0.00132 0.00000 -0.00019 0.00013 -0.00006 -0.00137 D34 -3.14128 0.00000 -0.00013 0.00008 -0.00004 -3.14132 D35 3.13980 0.00000 -0.00051 0.00003 -0.00049 3.13930 D36 -0.00016 0.00000 -0.00046 -0.00001 -0.00048 -0.00064 D37 -0.00091 0.00000 -0.00019 0.00007 -0.00012 -0.00103 D38 3.14021 0.00000 -0.00010 -0.00004 -0.00015 3.14006 D39 -3.14144 0.00000 0.00030 -0.00006 0.00022 -3.14121 D40 -0.00031 0.00000 0.00039 -0.00016 0.00019 -0.00012 D41 0.25107 0.00000 -0.01496 -0.00057 -0.01548 0.23559 D42 -2.89099 0.00000 -0.01488 -0.00068 -0.01551 -2.90651 D43 0.07793 0.00001 -0.02578 -0.00089 -0.02682 0.05111 D44 -2.81951 0.00000 -0.03991 -0.00151 -0.04150 -2.86100 D45 1.49422 0.00001 -0.04534 -0.00168 -0.04716 1.44707 D46 -0.00140 0.00000 -0.00147 0.00015 -0.00131 -0.00272 D47 3.13916 0.00000 -0.00146 0.00007 -0.00141 3.13774 D48 3.14064 0.00000 -0.00156 0.00025 -0.00128 3.13935 D49 -0.00199 0.00000 -0.00154 0.00017 -0.00138 -0.00337 D50 0.18429 0.00000 -0.01097 -0.00043 -0.01163 0.17266 D51 0.67237 0.00000 -0.03146 -0.00114 -0.03259 0.63978 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.093361 0.001800 NO RMS Displacement 0.018569 0.001200 NO Predicted change in Energy=-1.015773D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.294630 0.469402 -0.638912 2 6 0 0.096805 0.015071 -0.468005 3 6 0 0.948594 0.771941 0.487526 4 6 0 0.329175 1.919033 1.174293 5 6 0 -0.952715 2.274266 0.962239 6 6 0 -1.789689 1.527569 0.030231 7 1 0 -1.902793 -0.107110 -1.344260 8 1 0 0.964746 2.468302 1.868112 9 1 0 -1.407478 3.121524 1.472464 10 1 0 -2.817757 1.860566 -0.095827 11 6 0 2.228798 0.447591 0.735130 12 1 0 2.737241 -0.380992 0.266224 13 6 0 0.540732 -1.044066 -1.165320 14 1 0 -0.089733 -1.588652 -1.859668 15 16 0 -2.375294 -1.595640 -4.541710 16 8 0 -3.506168 -1.439540 -5.358955 17 8 0 -2.023333 -1.446095 -3.187890 18 1 0 1.542607 -1.436495 -1.093108 19 1 0 2.855362 0.989608 1.426366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473674 0.000000 3 C 2.528328 1.487090 0.000000 4 C 2.832999 2.525116 1.473482 0.000000 5 C 2.436827 2.872465 2.469273 1.346996 0.000000 6 C 1.346311 2.468755 2.877201 2.439612 1.458329 7 H 1.095329 2.186582 3.501225 3.928110 3.448701 8 H 3.922442 3.497015 2.187218 1.089510 2.129533 9 H 3.391813 3.959588 3.470118 2.133273 1.088570 10 H 2.133119 3.469732 3.963685 3.394084 2.183812 11 C 3.781932 2.485961 1.343664 2.442657 3.675642 12 H 4.218818 2.769091 2.139507 3.451592 4.598979 13 C 2.436440 1.343536 2.489202 3.781335 4.215236 14 H 2.679105 2.131536 3.487096 4.656635 4.861073 15 S 4.545774 5.029983 6.476641 7.234623 6.877016 16 O 5.551016 6.246495 7.675734 8.286930 7.763374 17 O 3.270692 3.745365 5.221179 5.990577 5.675463 18 H 3.447993 2.141995 2.780008 4.227658 4.921467 19 H 4.664592 3.485398 2.136484 2.703515 4.045640 6 7 8 9 10 6 C 0.000000 7 H 2.138737 0.000000 8 H 3.442339 5.017456 0.000000 9 H 2.183304 4.313160 2.492124 0.000000 10 H 1.087980 2.503496 4.305082 2.457324 0.000000 11 C 4.220364 4.658498 2.639081 4.573410 5.306100 12 H 4.918475 4.919206 3.718368 5.558896 6.001139 13 C 3.670628 2.623113 4.660282 5.301468 4.567291 14 H 4.021492 2.397457 5.609558 5.918218 4.738180 15 S 5.567765 3.558463 8.292003 7.704453 5.648628 16 O 6.386968 4.523711 9.353652 8.477978 6.250211 17 O 4.387889 2.281749 7.057923 6.554489 4.596300 18 H 4.599105 3.701504 4.934591 6.005056 5.556794 19 H 4.880071 5.614196 2.440513 4.766444 5.938006 11 12 13 14 15 11 C 0.000000 12 H 1.079322 0.000000 13 C 2.947255 2.704374 0.000000 14 H 4.031730 3.737599 1.084518 0.000000 15 S 7.295032 7.122473 4.495270 3.523803 0.000000 16 O 8.578401 8.470144 5.841265 4.892778 1.403971 17 O 6.087425 5.977325 3.290417 2.350171 1.406794 18 H 2.713502 2.094999 1.078411 1.809779 5.221890 19 H 1.078968 1.799562 4.026186 5.110677 8.346328 16 17 18 19 16 O 0.000000 17 O 2.629139 0.000000 18 H 6.609660 4.135714 0.000000 19 H 9.613033 7.143225 3.735914 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721730 -0.764727 0.319817 2 6 0 -1.326315 0.571439 0.175411 3 6 0 -2.783407 0.632593 -0.115417 4 6 0 -3.495658 -0.650853 -0.244308 5 6 0 -2.870175 -1.835109 -0.100411 6 6 0 -1.442612 -1.894523 0.191573 7 1 0 0.351394 -0.783041 0.538484 8 1 0 -4.561591 -0.592868 -0.462155 9 1 0 -3.399873 -2.781402 -0.194933 10 1 0 -0.994987 -2.880181 0.300254 11 6 0 -3.448481 1.791306 -0.258566 12 1 0 -2.984013 2.761876 -0.173711 13 6 0 -0.558898 1.666237 0.307985 14 1 0 0.503137 1.609539 0.520225 15 16 0 3.681886 0.252819 -0.166838 16 8 0 4.790828 -0.596177 -0.310317 17 8 0 2.395732 0.221204 0.402265 18 1 0 -0.927861 2.675606 0.218486 19 1 0 -4.505198 1.846983 -0.469333 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1609362 0.3361301 0.2946771 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 308.5693035190 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000054 0.000070 -0.000156 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) = -0.152186115399E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045826 0.000036403 0.000040409 2 6 -0.000000263 0.000012092 0.000012336 3 6 -0.000028470 0.000013380 0.000006488 4 6 -0.000074528 -0.000016214 -0.000043861 5 6 0.000025949 -0.000006792 -0.000001038 6 6 -0.000001740 -0.000025144 -0.000020374 7 1 0.000000131 0.000006273 0.000006107 8 1 0.000024837 -0.000027986 -0.000007824 9 1 -0.000004358 -0.000004524 0.000000075 10 1 0.000004316 0.000003430 0.000000092 11 6 -0.000005552 -0.000007330 -0.000013714 12 1 0.000002374 0.000001747 0.000000779 13 6 -0.000002584 0.000016555 0.000011284 14 1 0.000001167 0.000000355 -0.000002463 15 16 -0.000096880 -0.000005921 -0.000071729 16 8 0.000064158 -0.000002656 0.000036887 17 8 0.000046493 0.000009012 0.000046607 18 1 -0.000003272 -0.000001994 -0.000002374 19 1 0.000002396 -0.000000686 0.000002314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096880 RMS 0.000027371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057442 RMS 0.000012866 Search for a local minimum. Step number 114 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 109 110 111 112 113 114 DE= -1.02D-06 DEPred=-1.02D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 1.9690D+00 4.3926D-01 Trust test= 1.01D+00 RLast= 1.46D-01 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 1 1 1 1 0 0 0 0 -1 1 0 -1 0 0 0 0 0 1 ITU= 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 0 1 -1 ITU= -1 1 1 1 0 0 0 1 1 1 1 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 Eigenvalues --- 0.00002 0.00075 0.00079 0.00316 0.00425 Eigenvalues --- 0.00624 0.00814 0.01050 0.01114 0.01492 Eigenvalues --- 0.01668 0.01762 0.01838 0.01893 0.02089 Eigenvalues --- 0.02203 0.02318 0.02773 0.04121 0.04472 Eigenvalues --- 0.04540 0.08313 0.10759 0.12484 0.15221 Eigenvalues --- 0.15913 0.16021 0.16079 0.16170 0.18564 Eigenvalues --- 0.22687 0.23537 0.25687 0.30598 0.33290 Eigenvalues --- 0.33699 0.33949 0.34767 0.36753 0.37098 Eigenvalues --- 0.37191 0.37560 0.40233 0.43112 0.46573 Eigenvalues --- 0.47715 0.58853 0.60987 0.70642 0.78429 Eigenvalues --- 0.99015 Eigenvalue 1 is 2.12D-05 Eigenvector: R11 D18 D45 D17 D44 1 0.36532 -0.34870 -0.33668 -0.32803 -0.29575 D14 D51 D13 D43 R4 1 -0.24120 -0.22103 -0.22053 -0.20145 0.16611 En-DIIS/RFO-DIIS IScMMF= 0 using points: 114 113 112 111 110 RFO step: Lambda=-3.27197556D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16821 0.19331 0.20836 -0.33839 -0.23149 Iteration 1 RMS(Cart)= 0.02121961 RMS(Int)= 0.00043557 Iteration 2 RMS(Cart)= 0.00046140 RMS(Int)= 0.00028022 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00028022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78484 -0.00003 -0.00010 -0.00002 0.00017 2.78502 R2 2.54416 -0.00004 0.00000 0.00012 0.00016 2.54432 R3 2.06987 -0.00001 0.00003 0.00000 0.00002 2.06989 R4 8.59027 0.00002 0.02851 -0.00033 0.02872 8.61899 R5 2.81019 -0.00004 -0.00022 -0.00003 0.00025 2.81045 R6 2.53891 -0.00002 0.00004 -0.00003 0.00001 2.53893 R7 2.78448 -0.00003 0.00003 -0.00007 0.00013 2.78461 R8 2.53916 0.00000 0.00003 0.00000 0.00003 2.53919 R9 2.54545 -0.00003 -0.00003 -0.00001 0.00005 2.54550 R10 2.05888 0.00000 -0.00003 0.00003 -0.00001 2.05887 R11 15.66003 -0.00004 0.06336 0.00185 0.06461 15.72463 R12 2.75584 -0.00002 -0.00009 0.00016 0.00020 2.75604 R13 2.05710 0.00000 0.00001 -0.00001 0.00000 2.05710 R14 2.05598 0.00000 -0.00002 -0.00001 -0.00003 2.05595 R15 2.03962 0.00000 0.00001 -0.00001 0.00000 2.03962 R16 2.03895 0.00000 -0.00002 0.00001 -0.00001 2.03894 R17 2.04944 0.00000 -0.00006 0.00005 -0.00001 2.04943 R18 2.03790 0.00000 0.00003 -0.00002 0.00001 2.03791 R19 2.65312 -0.00004 -0.00014 -0.00009 0.00030 2.65342 R20 2.65846 0.00006 -0.00006 0.00003 -0.00003 2.65842 A1 2.13160 0.00001 0.00010 -0.00005 -0.00039 2.13121 A2 2.02268 0.00000 0.00008 -0.00030 -0.00055 2.02213 A3 1.75583 0.00000 0.00373 0.00012 0.00447 1.76030 A4 2.12890 -0.00001 -0.00018 0.00035 0.00094 2.12985 A5 2.34110 -0.00001 0.00260 0.00056 0.00219 2.34329 A6 0.39245 0.00000 -0.01466 -0.00135 -0.01597 0.37648 A7 2.04703 0.00000 -0.00002 0.00004 0.00018 2.04720 A8 2.08843 0.00000 -0.00006 -0.00004 -0.00018 2.08825 A9 2.14773 0.00000 0.00008 0.00000 0.00001 2.14774 A10 2.04307 0.00000 0.00000 0.00004 0.00007 2.04315 A11 2.14276 -0.00001 0.00012 -0.00008 0.00002 2.14278 A12 2.09735 0.00002 -0.00012 0.00004 -0.00010 2.09725 A13 2.13175 0.00001 0.00007 0.00002 -0.00028 2.13147 A14 2.03091 0.00000 -0.00029 0.00009 0.00072 2.03163 A15 1.06054 0.00000 -0.00082 -0.00044 -0.00108 1.05946 A16 2.12053 0.00000 0.00021 -0.00011 -0.00044 2.12009 A17 1.09541 0.00000 -0.00273 0.00010 -0.00265 1.09277 A18 2.92374 0.00000 0.01450 0.00130 0.01566 2.93940 A19 2.10803 0.00000 -0.00008 -0.00004 0.00017 2.10820 A20 2.12827 0.00001 -0.00001 0.00003 -0.00012 2.12814 A21 2.04688 0.00000 0.00008 0.00001 -0.00005 2.04684 A22 2.10486 -0.00001 -0.00004 -0.00001 0.00019 2.10505 A23 2.12992 0.00001 -0.00001 0.00002 -0.00011 2.12981 A24 2.04840 0.00000 0.00005 -0.00001 -0.00008 2.04832 A25 2.15806 0.00000 -0.00004 0.00002 -0.00001 2.15805 A26 2.15325 0.00000 0.00001 0.00000 0.00001 2.15325 A27 1.97188 0.00000 0.00003 -0.00002 0.00001 1.97188 A28 2.13656 0.00000 -0.00001 -0.00004 -0.00005 2.13651 A29 2.16407 0.00000 -0.00008 0.00006 -0.00002 2.16405 A30 1.98255 0.00000 0.00009 -0.00002 0.00007 1.98262 A31 2.26626 0.00003 0.00379 0.00007 0.00493 2.27119 A32 0.36537 -0.00001 -0.01752 -0.00087 -0.01841 0.34695 A33 2.41868 0.00002 0.00029 0.00007 0.00073 2.41940 A34 0.66544 -0.00002 -0.00743 -0.00039 -0.00746 0.65798 D1 0.00461 0.00000 0.00583 -0.00123 0.00464 0.00925 D2 -3.13682 0.00000 0.00652 -0.00131 0.00526 -3.13156 D3 -3.13666 0.00000 0.00517 -0.00096 0.00442 -3.13224 D4 0.00510 0.00000 0.00586 -0.00103 0.00504 0.01013 D5 2.84221 0.00000 0.02220 0.00058 0.02251 2.86472 D6 -0.29922 0.00000 0.02289 0.00051 0.02313 -0.27609 D7 0.00075 0.00000 -0.00044 0.00013 -0.00038 0.00037 D8 -3.13966 0.00000 -0.00048 0.00009 -0.00037 -3.14003 D9 -3.14119 0.00000 0.00026 -0.00016 -0.00014 -3.14133 D10 0.00159 0.00000 0.00022 -0.00020 -0.00014 0.00146 D11 -2.71843 -0.00001 -0.02311 -0.00224 -0.02538 -2.74381 D12 0.42435 -0.00001 -0.02315 -0.00228 -0.02537 0.39898 D13 -2.97685 0.00000 -0.03527 -0.00237 -0.03724 -3.01409 D14 1.15073 -0.00001 -0.03779 -0.00303 -0.04059 1.11014 D15 -0.19624 0.00001 -0.01662 -0.00040 -0.01660 -0.21283 D16 -2.35184 0.00000 -0.01913 -0.00106 -0.01994 -2.37179 D17 0.94694 0.00001 -0.05245 -0.00387 -0.05650 0.89044 D18 -1.20866 -0.00001 -0.05497 -0.00453 -0.05985 -1.26851 D19 -0.00785 0.00000 -0.00815 0.00173 -0.00640 -0.01426 D20 3.13285 0.00000 -0.00881 0.00200 -0.00684 3.12601 D21 3.13357 0.00000 -0.00886 0.00180 -0.00704 3.12653 D22 -0.00891 0.00000 -0.00953 0.00208 -0.00748 -0.01639 D23 -0.00022 0.00000 -0.00101 0.00020 -0.00081 -0.00103 D24 -3.13923 0.00000 -0.00130 0.00022 -0.00108 -3.14031 D25 3.14155 0.00000 -0.00028 0.00012 -0.00016 3.14139 D26 0.00253 0.00000 -0.00057 0.00014 -0.00043 0.00211 D27 0.00632 0.00000 0.00566 -0.00125 0.00436 0.01069 D28 -3.13661 0.00000 0.00506 -0.00106 0.00403 -3.13258 D29 -0.23486 0.00000 0.02203 0.00051 0.02229 -0.21257 D30 -3.13441 0.00000 0.00630 -0.00152 0.00479 -3.12962 D31 0.00584 0.00000 0.00570 -0.00133 0.00446 0.01030 D32 2.90760 0.00000 0.02268 0.00025 0.02271 2.93031 D33 -0.00137 0.00000 -0.00022 -0.00001 -0.00020 -0.00158 D34 -3.14132 0.00000 -0.00012 0.00003 -0.00007 -3.14139 D35 3.13930 0.00000 -0.00090 0.00027 -0.00066 3.13865 D36 -0.00064 0.00000 -0.00081 0.00031 -0.00052 -0.00116 D37 -0.00103 0.00000 -0.00027 0.00015 -0.00010 -0.00113 D38 3.14006 0.00000 -0.00023 0.00003 -0.00021 3.13985 D39 -3.14121 0.00000 0.00036 -0.00005 0.00025 -3.14097 D40 -0.00012 0.00000 0.00040 -0.00017 0.00014 0.00002 D41 0.23559 0.00000 -0.01605 -0.00165 -0.01751 0.21808 D42 -2.90651 0.00000 -0.01601 -0.00177 -0.01762 -2.92412 D43 0.05111 0.00001 -0.03191 -0.00091 -0.03320 0.01791 D44 -2.86100 0.00000 -0.04707 -0.00260 -0.04989 -2.91090 D45 1.44707 -0.00002 -0.05310 -0.00432 -0.05772 1.38935 D46 -0.00272 0.00000 -0.00254 0.00045 -0.00204 -0.00476 D47 3.13774 0.00000 -0.00250 0.00049 -0.00205 3.13569 D48 3.13935 0.00000 -0.00258 0.00057 -0.00194 3.13741 D49 -0.00337 0.00000 -0.00254 0.00061 -0.00195 -0.00532 D50 0.17266 0.00000 -0.01232 -0.00097 -0.01381 0.15885 D51 0.63978 0.00000 -0.03634 -0.00230 -0.03869 0.60109 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.106369 0.001800 NO RMS Displacement 0.021546 0.001200 NO Predicted change in Energy=-4.524440D-07 Optimization stopped. -- Number of steps exceeded, NStep= 114 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4738 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3464 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0953 -DE/DX = 0.0 ! ! R4 R(1,15) 4.561 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4872 -DE/DX = 0.0 ! ! R6 R(2,13) 1.3435 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4736 -DE/DX = 0.0 ! ! R8 R(3,11) 1.3437 -DE/DX = 0.0 ! ! R9 R(4,5) 1.347 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0895 -DE/DX = 0.0 ! ! R11 R(4,16) 8.3211 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4584 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0886 -DE/DX = 0.0 ! ! R14 R(6,10) 1.088 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0793 -DE/DX = 0.0 ! ! R16 R(11,19) 1.079 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0845 -DE/DX = 0.0 ! ! R18 R(13,18) 1.0784 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4041 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4068 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 122.1095 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.8593 -DE/DX = 0.0 ! ! A3 A(2,1,15) 100.858 -DE/DX = 0.0 ! ! A4 A(6,1,7) 122.0312 -DE/DX = 0.0 ! ! A5 A(6,1,15) 134.2605 -DE/DX = 0.0 ! ! A6 A(7,1,15) 21.5706 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.296 -DE/DX = 0.0 ! ! A8 A(1,2,13) 119.6477 -DE/DX = 0.0 ! ! A9 A(3,2,13) 123.0564 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.0638 -DE/DX = 0.0 ! ! A11 A(2,3,11) 122.7723 -DE/DX = 0.0 ! ! A12 A(4,3,11) 120.1638 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.1241 -DE/DX = 0.0 ! ! A14 A(3,4,8) 116.4038 -DE/DX = 0.0 ! ! A15 A(3,4,16) 60.7023 -DE/DX = 0.0 ! ! A16 A(5,4,8) 121.472 -DE/DX = 0.0 ! ! A17 A(5,4,16) 62.6111 -DE/DX = 0.0 ! ! A18 A(8,4,16) 168.415 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7912 -DE/DX = 0.0 ! ! A20 A(4,5,9) 121.9337 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.275 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.6105 -DE/DX = 0.0 ! ! A23 A(1,6,10) 122.0291 -DE/DX = 0.0 ! ! A24 A(5,6,10) 117.3603 -DE/DX = 0.0 ! ! A25 A(3,11,12) 123.6469 -DE/DX = 0.0 ! ! A26 A(3,11,19) 123.3724 -DE/DX = 0.0 ! ! A27 A(12,11,19) 112.9806 -DE/DX = 0.0 ! ! A28 A(2,13,14) 122.4131 -DE/DX = 0.0 ! ! A29 A(2,13,18) 123.9912 -DE/DX = 0.0 ! ! A30 A(14,13,18) 113.5956 -DE/DX = 0.0 ! ! A31 A(1,15,16) 130.1294 -DE/DX = 0.0 ! ! A32 A(1,15,17) 19.879 -DE/DX = 0.0 ! ! A33 A(16,15,17) 138.6216 -DE/DX = 0.0 ! ! A34 A(4,16,15) 37.6995 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.5301 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -179.4252 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.4641 -DE/DX = 0.0 ! ! D4 D(7,1,2,13) 0.5807 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 164.1364 -DE/DX = 0.0 ! ! D6 D(15,1,2,13) -15.8189 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0213 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -179.9103 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -179.9849 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) 0.0835 -DE/DX = 0.0 ! ! D11 D(15,1,6,5) -157.2086 -DE/DX = 0.0 ! ! D12 D(15,1,6,10) 22.8598 -DE/DX = 0.0 ! ! D13 D(2,1,15,16) -172.6945 -DE/DX = 0.0 ! ! D14 D(2,1,15,17) 63.6065 -DE/DX = 0.0 ! ! D15 D(6,1,15,16) -12.1945 -DE/DX = 0.0 ! ! D16 D(6,1,15,17) -135.8935 -DE/DX = 0.0 ! ! D17 D(7,1,15,16) 51.0187 -DE/DX = 0.0 ! ! D18 D(7,1,15,17) -72.6802 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -0.8168 -DE/DX = 0.0 ! ! D20 D(1,2,3,11) 179.1071 -DE/DX = 0.0 ! ! D21 D(13,2,3,4) 179.1368 -DE/DX = 0.0 ! ! D22 D(13,2,3,11) -0.9393 -DE/DX = 0.0 ! ! D23 D(1,2,13,14) -0.059 -DE/DX = 0.0 ! ! D24 D(1,2,13,18) -179.9267 -DE/DX = 0.0 ! ! D25 D(3,2,13,14) 179.9884 -DE/DX = 0.0 ! ! D26 D(3,2,13,18) 0.1208 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) 0.6122 -DE/DX = 0.0 ! ! D28 D(2,3,4,8) -179.4839 -DE/DX = 0.0 ! ! D29 D(2,3,4,16) -12.1794 -DE/DX = 0.0 ! ! D30 D(11,3,4,5) -179.3138 -DE/DX = 0.0 ! ! D31 D(11,3,4,8) 0.5901 -DE/DX = 0.0 ! ! D32 D(11,3,4,16) 167.8946 -DE/DX = 0.0 ! ! D33 D(2,3,11,12) -0.0903 -DE/DX = 0.0 ! ! D34 D(2,3,11,19) -179.9883 -DE/DX = 0.0 ! ! D35 D(4,3,11,12) 179.8314 -DE/DX = 0.0 ! ! D36 D(4,3,11,19) -0.0667 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) -0.065 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) 179.9001 -DE/DX = 0.0 ! ! D39 D(8,4,5,6) -179.9641 -DE/DX = 0.0 ! ! D40 D(8,4,5,9) 0.001 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 12.495 -DE/DX = 0.0 ! ! D42 D(16,4,5,9) -167.5399 -DE/DX = 0.0 ! ! D43 D(3,4,16,15) 1.0264 -DE/DX = 0.0 ! ! D44 D(5,4,16,15) -166.7821 -DE/DX = 0.0 ! ! D45 D(8,4,16,15) 79.604 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -0.2727 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) 179.662 -DE/DX = 0.0 ! ! D48 D(9,5,6,1) 179.7606 -DE/DX = 0.0 ! ! D49 D(9,5,6,10) -0.3047 -DE/DX = 0.0 ! ! D50 D(1,15,16,4) 9.1017 -DE/DX = 0.0 ! ! D51 D(17,15,16,4) 34.4401 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.294630 0.469402 -0.638912 2 6 0 0.096805 0.015071 -0.468005 3 6 0 0.948594 0.771941 0.487526 4 6 0 0.329175 1.919033 1.174293 5 6 0 -0.952715 2.274266 0.962239 6 6 0 -1.789689 1.527569 0.030231 7 1 0 -1.902793 -0.107110 -1.344260 8 1 0 0.964746 2.468302 1.868112 9 1 0 -1.407478 3.121524 1.472464 10 1 0 -2.817757 1.860566 -0.095827 11 6 0 2.228798 0.447591 0.735130 12 1 0 2.737241 -0.380992 0.266224 13 6 0 0.540732 -1.044066 -1.165320 14 1 0 -0.089733 -1.588652 -1.859668 15 16 0 -2.375294 -1.595640 -4.541710 16 8 0 -3.506168 -1.439540 -5.358955 17 8 0 -2.023333 -1.446095 -3.187890 18 1 0 1.542607 -1.436495 -1.093108 19 1 0 2.855362 0.989608 1.426366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473674 0.000000 3 C 2.528328 1.487090 0.000000 4 C 2.832999 2.525116 1.473482 0.000000 5 C 2.436827 2.872465 2.469273 1.346996 0.000000 6 C 1.346311 2.468755 2.877201 2.439612 1.458329 7 H 1.095329 2.186582 3.501225 3.928110 3.448701 8 H 3.922442 3.497015 2.187218 1.089510 2.129533 9 H 3.391813 3.959588 3.470118 2.133273 1.088570 10 H 2.133119 3.469732 3.963685 3.394084 2.183812 11 C 3.781932 2.485961 1.343664 2.442657 3.675642 12 H 4.218818 2.769091 2.139507 3.451592 4.598979 13 C 2.436440 1.343536 2.489202 3.781335 4.215236 14 H 2.679105 2.131536 3.487096 4.656635 4.861073 15 S 4.545774 5.029983 6.476641 7.234623 6.877016 16 O 5.551016 6.246495 7.675734 8.286930 7.763374 17 O 3.270692 3.745365 5.221179 5.990577 5.675463 18 H 3.447993 2.141995 2.780008 4.227658 4.921467 19 H 4.664592 3.485398 2.136484 2.703515 4.045640 6 7 8 9 10 6 C 0.000000 7 H 2.138737 0.000000 8 H 3.442339 5.017456 0.000000 9 H 2.183304 4.313160 2.492124 0.000000 10 H 1.087980 2.503496 4.305082 2.457324 0.000000 11 C 4.220364 4.658498 2.639081 4.573410 5.306100 12 H 4.918475 4.919206 3.718368 5.558896 6.001139 13 C 3.670628 2.623113 4.660282 5.301468 4.567291 14 H 4.021492 2.397457 5.609558 5.918218 4.738180 15 S 5.567765 3.558463 8.292003 7.704453 5.648628 16 O 6.386968 4.523711 9.353652 8.477978 6.250211 17 O 4.387889 2.281749 7.057923 6.554489 4.596300 18 H 4.599105 3.701504 4.934591 6.005056 5.556794 19 H 4.880071 5.614196 2.440513 4.766444 5.938006 11 12 13 14 15 11 C 0.000000 12 H 1.079322 0.000000 13 C 2.947255 2.704374 0.000000 14 H 4.031730 3.737599 1.084518 0.000000 15 S 7.295032 7.122473 4.495270 3.523803 0.000000 16 O 8.578401 8.470144 5.841265 4.892778 1.403971 17 O 6.087425 5.977325 3.290417 2.350171 1.406794 18 H 2.713502 2.094999 1.078411 1.809779 5.221890 19 H 1.078968 1.799562 4.026186 5.110677 8.346328 16 17 18 19 16 O 0.000000 17 O 2.629139 0.000000 18 H 6.609660 4.135714 0.000000 19 H 9.613033 7.143225 3.735914 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721730 -0.764727 0.319817 2 6 0 -1.326315 0.571439 0.175411 3 6 0 -2.783407 0.632593 -0.115417 4 6 0 -3.495658 -0.650853 -0.244308 5 6 0 -2.870175 -1.835109 -0.100411 6 6 0 -1.442612 -1.894523 0.191573 7 1 0 0.351394 -0.783041 0.538484 8 1 0 -4.561591 -0.592868 -0.462155 9 1 0 -3.399873 -2.781402 -0.194933 10 1 0 -0.994987 -2.880181 0.300254 11 6 0 -3.448481 1.791306 -0.258566 12 1 0 -2.984013 2.761876 -0.173711 13 6 0 -0.558898 1.666237 0.307985 14 1 0 0.503137 1.609539 0.520225 15 16 0 3.681886 0.252819 -0.166838 16 8 0 4.790828 -0.596177 -0.310317 17 8 0 2.395732 0.221204 0.402265 18 1 0 -0.927861 2.675606 0.218486 19 1 0 -4.505198 1.846983 -0.469333 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1609362 0.3361301 0.2946771 ********************************************************************** 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 -- -1.20146 -1.13400 -1.07809 -1.00124 -0.97864 Alpha occ. eigenvalues -- -0.89120 -0.82474 -0.75853 -0.74709 -0.70855 Alpha occ. eigenvalues -- -0.61767 -0.59427 -0.58256 -0.57317 -0.55908 Alpha occ. eigenvalues -- -0.55374 -0.51488 -0.51246 -0.49574 -0.48177 Alpha occ. eigenvalues -- -0.47563 -0.45442 -0.45225 -0.43737 -0.41440 Alpha occ. eigenvalues -- -0.38894 -0.38704 -0.36508 -0.30803 Alpha virt. eigenvalues -- -0.02718 -0.01731 0.00239 0.04963 0.04998 Alpha virt. eigenvalues -- 0.10017 0.10606 0.15212 0.15457 0.16550 Alpha virt. eigenvalues -- 0.17942 0.20056 0.20817 0.20965 0.22222 Alpha virt. eigenvalues -- 0.22609 0.22864 0.23112 0.23286 0.23621 Alpha virt. eigenvalues -- 0.23949 0.24114 0.25006 0.29312 0.30060 Alpha virt. eigenvalues -- 0.30380 0.31580 0.34181 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153826 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.949901 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.927155 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.184551 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125902 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.162423 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 S 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 O 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 0.830392 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850341 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857509 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854346 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.380348 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843009 13 C 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 S 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 4.359282 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.829965 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.859541 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.557694 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.581245 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847925 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.844646 Mulliken charges: 1 1 C -0.153826 2 C 0.050099 3 C 0.072845 4 C -0.184551 5 C -0.125902 6 C -0.162423 7 H 0.169608 8 H 0.149659 9 H 0.142491 10 H 0.145654 11 C -0.380348 12 H 0.156991 13 C -0.359282 14 H 0.170035 15 S 1.140459 16 O -0.557694 17 O -0.581245 18 H 0.152075 19 H 0.155354 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015782 2 C 0.050099 3 C 0.072845 4 C -0.034892 5 C 0.016589 6 C -0.016769 11 C -0.068003 13 C -0.037173 15 S 1.140459 16 O -0.557694 17 O -0.581245 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9254 Y= 1.3521 Z= -0.7787 Tot= 1.8141 N-N= 3.085693035190D+02 E-N=-5.463818559450D+02 KE=-3.380316237179D+01 IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS. -- EYRING, WALTER, & KIMBALL, 1944 Error termination request processed by link 9999. Error termination via Lnk1e in C:\G09W\l9999.exe at Wed Mar 08 08:49:03 2017. Job cpu time: 0 days 0 hours 3 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1